BEGIN IONS TITLE=CCMSLIB00006675755 PEPMASS=515.124573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/1_3_dihydrocaffeoylquinic_acid_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_3_dihydrocaffeoylquinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 INCHIAUX=YDDUMTOHNYZQPO-PSEXTPKNSA-N PUBMED=6474640.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675755 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675755 SCANS=1274 139.72337341308594 3862.526123046875 143.9073486328125 2705.968994140625 146.27932739257812 2555.390869140625 166.73289489746094 3055.228759765625 182.81822204589844 3628.896728515625 192.68577575683594 2993.214111328125 195.66421508789062 4367.06103515625 203.65127563476562 2729.892578125 208.27520751953125 3142.46630859375 263.5940856933594 4354.40576171875 283.8430480957031 6456.05712890625 311.1470031738281 5155.21142578125 340.49957275390625 7896.0986328125 344.286376953125 6219.078125 353.52923583984375 3251.549560546875 358.4143981933594 3523.185791015625 391.52349853515625 3295.725341796875 418.1260070800781 3350.511962890625 468.606201171875 6800.65283203125 475.24847412109375 5806.2919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675756 PEPMASS=151.040176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/2_HydroxyPhenyl_AceticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675756 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675756 SCANS=483 50.60235595703125 3830.692626953125 56.55070495605469 5062.43505859375 56.89181900024414 4364.33984375 56.90152359008789 3454.140380859375 56.9040412902832 5571.12158203125 56.912078857421875 6674.40771484375 56.9169807434082 6341.962890625 56.922630310058594 12190.0361328125 56.925235748291016 16295.4150390625 56.9283332824707 16907.419921875 56.93377685546875 19949.04296875 56.93798828125 18451.9921875 56.94118118286133 16999.498046875 56.9455451965332 16281.4599609375 56.94865036010742 11154.6015625 56.952632904052734 18962.4921875 56.957298278808594 10461.0146484375 56.958518981933594 9994.7177734375 56.96707534790039 7591.76513671875 56.97384262084961 8630.373046875 56.97783279418945 11374.1044921875 56.98347091674805 5678.5244140625 56.9864616394043 8345.033203125 56.99019241333008 12856.5146484375 56.995704650878906 5937.8291015625 56.999046325683594 4973.97216796875 57.002540588378906 10092.3828125 57.00814437866211 4859.97705078125 57.014854431152344 10938.7109375 57.02793884277344 6463.650390625 57.03982162475586 3286.69677734375 57.064476013183594 3284.956787109375 59.142967224121094 3498.698486328125 66.61515808105469 3128.36767578125 69.00914001464844 2766.269287109375 70.29851531982422 3093.201904296875 73.10639190673828 5336.54052734375 73.11225128173828 8040.068359375 73.11656951904297 11264.740234375 73.12486267089844 10414.1953125 73.13004302978516 10982.7255859375 73.1356201171875 14912.9697265625 73.1409912109375 14190.9658203125 73.15147399902344 10452.16796875 73.15885162353516 5420.89111328125 73.16423034667969 8479.9326171875 73.17353057861328 6339.8466796875 73.18292236328125 6595.18896484375 73.18876647949219 8542.513671875 73.19271087646484 5750.59716796875 73.19648742675781 3305.47607421875 73.20630645751953 7633.810546875 73.20999908447266 3209.222412109375 73.2148666381836 5200.048828125 73.22474670410156 4075.551025390625 73.22869110107422 4390.3408203125 73.23238372802734 3653.210205078125 73.24159240722656 2908.941650390625 74.72280883789062 3256.201171875 82.3722152709961 4032.409423828125 84.9972915649414 6147.64453125 85.00289154052734 13947.1201171875 85.01435089111328 4020.459228515625 85.01992797851562 3383.52197265625 88.30677795410156 4962.82470703125 88.53540802001953 4090.670654296875 97.33650970458984 8297.775390625 97.34600830078125 4695.5625 97.35763549804688 7730.61767578125 97.36454010009766 10822.3896484375 97.37110137939453 9458.1767578125 97.37488555908203 10129.3037109375 97.39120483398438 4264.9052734375 97.40274810791016 3963.44287109375 97.4109115600586 6044.85107421875 97.41783905029297 3559.931396484375 97.42374420166016 5775.66943359375 97.4320297241211 4068.44384765625 97.44605255126953 5705.6044921875 97.44975280761719 4282.85595703125 97.47415161132812 5180.31640625 97.50312805175781 3588.183349609375 97.50798034667969 2971.213134765625 99.832763671875 3156.9169921875 101.06636810302734 2822.32763671875 102.47752380371094 3243.606201171875 106.89126586914062 4638.072265625 106.90148162841797 4795.9951171875 106.90791320800781 5227.87060546875 106.91030883789062 3700.315185546875 106.92127990722656 5527.345703125 106.92802429199219 7408.8603515625 106.93415832519531 5117.9189453125 106.93791961669922 5989.3232421875 106.94092559814453 5337.634765625 106.94388580322266 5266.560546875 106.947998046875 6746.57275390625 106.95079040527344 6226.3828125 106.95491027832031 6124.197265625 106.96135711669922 13155.6591796875 106.97142791748047 9626.2841796875 106.97789764404297 10622.681640625 106.98096466064453 8307.45703125 106.98465728759766 11329.279296875 106.9875717163086 8824.3662109375 106.99113464355469 11105.9912109375 106.99471282958984 12891.9013671875 107.00160217285156 17823.875 107.00788879394531 14359.759765625 107.01150512695312 20294.373046875 107.0140609741211 15698.337890625 107.0182876586914 23057.66796875 107.02101135253906 20078.38671875 107.02424621582031 19061.73828125 107.02837371826172 31601.36328125 107.03047943115234 25823.865234375 107.03499603271484 39074.5703125 107.03720092773438 28782.494140625 107.05030822753906 5864465.0 107.06160736083984 20486.9140625 107.06499481201172 27536.107421875 107.06815338134766 35455.8984375 107.07068634033203 22665.171875 107.07501220703125 30666.11328125 107.07778930664062 21414.716796875 107.08116912841797 17359.041015625 107.08500671386719 19403.7890625 107.08763122558594 14265.4345703125 107.09175109863281 18173.93359375 107.09486389160156 14662.6025390625 107.09771728515625 11256.0390625 107.10186004638672 15530.3974609375 107.10806274414062 10373.947265625 107.1119155883789 11948.96875 107.1147689819336 9858.208984375 107.1180191040039 7901.90966796875 107.1219482421875 10248.302734375 107.12432861328125 6979.068359375 107.12865447998047 8460.40234375 107.13175201416016 8639.0693359375 107.13485717773438 6305.5439453125 107.14208984375 10505.5908203125 107.14471435546875 6348.927734375 107.14852905273438 5877.81494140625 107.1512451171875 4625.6708984375 107.15516662597656 5162.85498046875 107.15885925292969 6874.94873046875 107.16171264648438 5092.328125 107.16893005371094 5575.83935546875 107.17562866210938 5845.03662109375 107.17837524414062 3912.39453125 107.18560791015625 5071.2529296875 107.18914794921875 4283.099609375 107.20924377441406 5233.84716796875 107.21171569824219 3242.609619140625 108.26524353027344 3075.572998046875 114.87129211425781 3517.77587890625 120.2688217163086 10493.365234375 130.9578094482422 3668.699462890625 135.9508056640625 5293.04052734375 135.96929931640625 3374.218505859375 135.98350524902344 7883.4052734375 135.99391174316406 8327.298828125 136.03456115722656 4860.6689453125 136.0489959716797 4266.03564453125 136.06874084472656 5229.5693359375 136.08193969726562 4093.839599609375 136.0925750732422 4358.52294921875 136.1637725830078 3644.593017578125 143.12960815429688 12080.51171875 150.04794311523438 3580.797119140625 157.08477783203125 3680.8154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675757 PEPMASS=325.068909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/2_HydroxyPhenyl_AceticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675757 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675757 SCANS=486 77.01568603515625 3413.35791015625 78.84024810791016 2970.658203125 82.37356567382812 2734.514892578125 83.7999496459961 2648.055908203125 84.95986938476562 3398.522216796875 85.00094604492188 17135.759765625 86.34166717529297 3696.58349609375 86.62305450439453 2656.780517578125 88.30384063720703 3728.562255859375 92.32642364501953 3505.760986328125 95.12828063964844 2993.399658203125 95.34239959716797 3296.8720703125 97.27458953857422 4821.48291015625 97.28510284423828 3908.826171875 97.30279541015625 7236.9580078125 97.31230926513672 9074.24609375 97.31946563720703 3685.065673828125 97.32869720458984 10770.4814453125 97.3383560180664 4619.41064453125 97.34772491455078 7369.20556640625 97.35641479492188 6474.84765625 97.3646469116211 7256.01220703125 97.37178802490234 3834.099609375 97.37664794921875 5984.40087890625 97.39633178710938 6659.3515625 97.40737915039062 3205.2431640625 97.4253921508789 6593.64794921875 97.43319702148438 4354.82080078125 97.4533462524414 3219.64453125 104.94754028320312 3235.0 107.05029296875 228591.3125 112.8529281616211 3456.09814453125 120.26993560791016 8327.2587890625 126.51190948486328 3002.828857421875 130.9554901123047 3565.805908203125 135.88766479492188 5387.70361328125 135.90614318847656 6354.55615234375 135.91729736328125 3953.9765625 135.9322052001953 7008.9091796875 135.95040893554688 7829.4208984375 135.96530151367188 9425.193359375 135.97898864746094 4738.0888671875 135.99388122558594 5597.4853515625 136.00204467773438 5716.6826171875 136.0447540283203 6706.19287109375 136.09423828125 3657.77490234375 143.11434936523438 3105.20361328125 143.13194274902344 7181.140625 151.0093536376953 6611.38916015625 151.0399932861328 921742.25 157.08392333984375 3761.388427734375 168.1163787841797 5131.9208984375 168.28887939453125 3138.806396484375 173.02200317382812 26707.48046875 180.21646118164062 3833.6884765625 191.01922607421875 22949.970703125 191.89852905273438 9551.17578125 198.6837158203125 5284.9619140625 199.34469604492188 9789.078125 202.99131774902344 5476.2255859375 203.01588439941406 6090.07373046875 203.05262756347656 4553.54345703125 203.07229614257812 6951.97119140625 203.1046905517578 10431.9072265625 203.126220703125 3387.731689453125 203.1378631591797 6039.8125 203.16921997070312 7863.369140625 203.22744750976562 5097.640625 203.24842834472656 6189.2607421875 203.3140106201172 4952.07470703125 203.33544921875 3366.01904296875 203.3553466796875 5000.30224609375 207.5541229248047 4018.026123046875 226.73358154296875 3789.570068359375 239.71066284179688 6817.3740234375 246.3519287109375 3530.92724609375 262.6857604980469 7326.72509765625 273.5955505371094 6239.24560546875 278.4762878417969 3936.1591796875 278.7953186035156 4175.720703125 280.00128173828125 3904.298095703125 280.93023681640625 5477.81787109375 283.8451843261719 8329.0478515625 303.2359313964844 3006.4130859375 307.0594177246094 62491.93359375 307.8943786621094 6259.79248046875 335.68023681640625 5019.181640625 335.73974609375 6454.63916015625 335.8655700683594 4827.4775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675758 PEPMASS=151.039581 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/2_HydroxyPhenyl_AceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675758 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675758 SCANS=625 51.59156036376953 3033.81201171875 56.52616882324219 6604.5341796875 56.91914367675781 6232.5146484375 56.924232482910156 6071.95166015625 56.92815399169922 13332.728515625 56.93140411376953 15685.8994140625 56.9348258972168 9294.697265625 56.939796447753906 21846.365234375 56.94449234008789 10958.6513671875 56.94675827026367 14170.64453125 56.95154571533203 18292.501953125 56.956336975097656 22877.41015625 56.95969772338867 12276.0439453125 56.96238708496094 7480.439453125 56.96764373779297 13158.2236328125 56.97017288208008 5678.07568359375 56.97332763671875 11694.2685546875 56.976314544677734 7024.27099609375 56.98029708862305 15867.125 56.985023498535156 7008.63525390625 56.988616943359375 6821.73193359375 56.99460983276367 14557.728515625 56.99959182739258 5418.87646484375 57.001651763916016 8504.6669921875 57.00752639770508 12838.375 57.011375427246094 6113.24755859375 57.01389694213867 7793.42578125 57.01999282836914 11326.5830078125 57.023799896240234 3520.7373046875 57.032352447509766 7384.4267578125 57.036197662353516 5917.2587890625 57.045230865478516 3165.491943359375 58.13899612426758 3718.859375 60.35087966918945 2872.003662109375 61.2861442565918 2672.927978515625 63.50456619262695 3036.652099609375 65.46324157714844 3249.209228515625 66.71372985839844 2778.815673828125 70.56946563720703 3059.251708984375 71.77613830566406 3111.07666015625 73.10147857666016 3689.89013671875 73.11375427246094 5396.4208984375 73.11937713623047 8592.53515625 73.1244125366211 5760.162109375 73.13178253173828 12989.0546875 73.13758087158203 10339.2177734375 73.14221954345703 8409.7626953125 73.14991760253906 15439.615234375 73.1564712524414 11326.4423828125 73.16032409667969 4985.63720703125 73.16342163085938 9122.125 73.17250061035156 12146.7431640625 73.18009948730469 8137.7373046875 73.1847915649414 5526.79150390625 73.1936264038086 11841.2724609375 73.20279693603516 6817.88330078125 73.21161651611328 8647.88671875 73.2209243774414 5084.05078125 73.23101043701172 6590.85107421875 73.23624420166016 3331.822021484375 73.23924255371094 3112.203125 73.24846649169922 5059.57568359375 75.41966247558594 2643.44287109375 76.93782806396484 3872.76220703125 78.26611328125 2888.091064453125 79.8984603881836 3013.72900390625 81.37120056152344 2782.0439453125 82.30815124511719 3330.734375 82.43750762939453 3422.832275390625 84.98291778564453 16413.736328125 88.3087387084961 4719.38525390625 88.55706024169922 4361.4423828125 88.83233642578125 3002.282958984375 88.90516662597656 3675.95458984375 88.92961883544922 4069.904296875 91.52275848388672 3675.092529296875 93.13896179199219 2738.8310546875 95.25618743896484 2783.68798828125 96.01677703857422 2623.712890625 97.35726928710938 7567.93701171875 97.36522674560547 8102.8779296875 97.37516021728516 7937.5302734375 97.38566589355469 9081.19140625 97.39550018310547 4071.7919921875 97.40005493164062 5520.24267578125 97.41313934326172 2650.337646484375 97.41971588134766 7001.06494140625 97.43023681640625 4220.82421875 97.44634246826172 4126.04833984375 97.45555877685547 6590.3115234375 97.48245239257812 7630.9404296875 97.50901794433594 6620.78759765625 97.51901245117188 3712.219970703125 106.96464538574219 4492.935546875 106.96745300292969 4949.7900390625 106.98121643066406 6817.927734375 106.98401641845703 3463.134033203125 107.0046615600586 10764.9755859375 107.0078125 10376.3642578125 107.0111312866211 9730.009765625 107.01470947265625 16604.23828125 107.01777648925781 13306.2119140625 107.02122497558594 13204.2099609375 107.02471160888672 17496.119140625 107.02790832519531 19486.259765625 107.03152465820312 23390.318359375 107.0343246459961 22068.32421875 107.03811645507812 21875.88671875 107.0499038696289 3698134.0 107.06119537353516 13990.427734375 107.0647201538086 23253.416015625 107.06824493408203 20057.443359375 107.07127380371094 18565.27734375 107.08160400390625 16053.71484375 107.08466339111328 10205.9267578125 107.08834075927734 14138.2666015625 107.09156799316406 12361.24609375 107.09484100341797 8412.4580078125 107.09814453125 9469.1669921875 107.11514282226562 7735.90185546875 107.11811828613281 5322.59130859375 113.3203353881836 2891.549072265625 120.216064453125 9499.802734375 121.82010650634766 3699.33642578125 135.97647094726562 5217.0498046875 135.99398803710938 5998.97900390625 135.9996795654297 6013.9052734375 136.01947021484375 6554.619140625 136.04421997070312 7322.953125 136.0558624267578 3125.432373046875 136.06369018554688 4133.27001953125 136.08078002929688 7422.54248046875 136.1249542236328 7967.86767578125 140.56207275390625 3624.632080078125 141.47491455078125 2628.753173828125 143.06724548339844 9720.953125 151.75453186035156 3481.920654296875 157.01710510253906 4935.296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675759 PEPMASS=325.068176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/2_HydroxyPhenyl_AceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675759 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675759 SCANS=628 75.12155151367188 3072.880859375 78.10176849365234 3196.617431640625 84.96829986572266 3217.96533203125 84.97566223144531 4172.197265625 84.98213958740234 10914.1181640625 84.99617767333984 4562.0703125 87.78834533691406 3042.91015625 88.30904388427734 3165.661865234375 88.83670043945312 3548.117431640625 88.88973999023438 3321.31640625 89.72207641601562 3434.040771484375 97.34054565429688 5142.63134765625 97.36894989013672 12318.009765625 97.37531280517578 8240.376953125 97.38878631591797 5032.126953125 97.39556884765625 8363.3095703125 97.40036010742188 3732.07861328125 97.40634155273438 5163.3359375 97.41728210449219 4009.7431640625 97.42686462402344 7457.1708984375 97.44568634033203 7100.00830078125 97.45487976074219 3508.6298828125 97.47394561767578 6810.24462890625 97.48208618164062 5190.05029296875 97.48898315429688 4721.029296875 97.50127410888672 4510.5029296875 97.5103759765625 5121.64599609375 97.51618194580078 3484.984375 97.54454803466797 3485.033447265625 107.04984283447266 272874.46875 110.29027557373047 2676.853271484375 118.111083984375 3264.75830078125 118.33380889892578 3165.481689453125 120.2172622680664 10080.1689453125 129.0724639892578 3312.95458984375 135.99111938476562 6069.703125 136.0166778564453 3835.398681640625 136.02630615234375 4779.6943359375 136.03396606445312 6129.80322265625 136.04269409179688 5347.31591796875 136.0497589111328 4057.365478515625 136.060546875 4335.78076171875 136.07095336914062 3836.253173828125 136.08139038085938 5633.42333984375 136.11158752441406 6211.05517578125 136.12307739257812 5066.4482421875 136.16127014160156 3883.886474609375 136.16799926757812 4612.501953125 138.8681640625 4149.751953125 141.25796508789062 3613.904052734375 143.06922912597656 9877.638671875 151.03936767578125 1087656.0 157.01953125 3700.83935546875 158.31488037109375 3510.49853515625 162.5751190185547 3475.97412109375 164.95114135742188 3559.343994140625 170.919677734375 4910.728515625 173.02117919921875 35325.58984375 177.09356689453125 2927.9296875 189.9470977783203 3600.271728515625 191.0189208984375 35098.36328125 191.8137969970703 12191.306640625 198.6963653564453 6731.39892578125 199.35711669921875 11745.3681640625 203.1414031982422 7566.68603515625 203.17837524414062 4115.41064453125 203.20448303222656 8913.3056640625 203.2245635986328 8617.5947265625 203.2681427001953 7814.32763671875 203.29205322265625 5653.9658203125 203.31243896484375 7643.33935546875 203.34677124023438 10263.4443359375 203.42860412597656 6625.01416015625 203.5993194580078 3199.893798828125 207.44700622558594 6099.02978515625 208.52369689941406 3275.49365234375 239.60333251953125 8431.0068359375 262.54925537109375 7868.22119140625 273.595458984375 6113.33154296875 277.4722595214844 3906.68798828125 277.8692932128906 4032.291748046875 278.3321228027344 3228.63720703125 279.37322998046875 3158.375244140625 279.72552490234375 4548.13037109375 279.9842529296875 4979.14111328125 280.105224609375 3624.43896484375 280.1460876464844 3651.795654296875 283.84649658203125 9199.5380859375 287.6886901855469 3787.705322265625 307.05718994140625 77752.9921875 307.7559509277344 5543.322265625 335.9241638183594 5853.62548828125 336.0676574707031 4811.75 336.1307373046875 3704.200439453125 339.9278869628906 28503.009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675760 PEPMASS=153.019379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25_DiHydroxyBenzoicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675760 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675760 SCANS=407 50.98625946044922 3260.54931640625 56.548561096191406 3290.90380859375 57.10340881347656 7163.6904296875 57.10649108886719 5593.51806640625 57.11178207397461 3849.104248046875 57.112709045410156 3449.83740234375 57.11843490600586 16379.96875 57.1238899230957 7301.6845703125 57.13022232055664 29155.32421875 57.13232421875 17641.591796875 57.135684967041016 10454.70703125 57.14006042480469 14510.9873046875 57.14311218261719 17117.923828125 57.14670181274414 14217.40234375 57.150020599365234 10907.369140625 57.154571533203125 6136.189453125 57.15754318237305 13418.5537109375 57.16063690185547 6032.9716796875 57.166141510009766 9678.2578125 57.17094039916992 11918.599609375 57.17511749267578 7722.044921875 57.17678451538086 7257.6494140625 57.179786682128906 10662.861328125 57.184242248535156 10607.021484375 57.18787384033203 10110.1826171875 57.19224166870117 12966.9228515625 57.19647979736328 6290.3388671875 57.20048522949219 6027.84716796875 57.20457077026367 10424.1337890625 57.20931625366211 3997.268798828125 57.21317672729492 5496.90478515625 57.217201232910156 6905.4794921875 57.22577667236328 5580.08984375 57.239105224609375 3407.246337890625 57.24222183227539 4311.1484375 59.37646484375 2718.52685546875 60.1805534362793 2711.50830078125 64.4952392578125 3095.516845703125 65.43943786621094 3539.26708984375 65.6637954711914 2939.734130859375 67.64927673339844 3454.47265625 68.7282943725586 2954.7763671875 69.23182678222656 2866.926513671875 73.34679412841797 4765.22705078125 73.35623931884766 6299.57373046875 73.36099243164062 8034.650390625 73.37999725341797 16997.72265625 73.39128875732422 9355.279296875 73.3961410522461 8116.38818359375 73.40200805664062 9906.25 73.40589141845703 5409.59423828125 73.41064453125 4406.43310546875 73.41691589355469 11547.9921875 73.42800903320312 6844.27197265625 73.43663787841797 8337.9013671875 73.4431381225586 6762.275390625 73.44901275634766 6481.00439453125 73.45563507080078 6258.9970703125 73.4617691040039 5672.64111328125 73.46717834472656 5750.2802734375 73.47624969482422 3742.1689453125 73.47900390625 3895.7001953125 73.48050689697266 4036.753662109375 73.48562622070312 4647.96044921875 73.49345397949219 4105.03759765625 81.70037078857422 3945.05712890625 84.9849624633789 6264.19580078125 84.99034118652344 12944.9482421875 85.00391387939453 4522.0634765625 85.02969360351562 6847.6298828125 86.71537780761719 3127.454345703125 88.24639892578125 2904.96728515625 88.27046203613281 4707.12353515625 88.98469543457031 3310.048095703125 91.6231689453125 3118.0966796875 94.50238037109375 2989.277587890625 95.00138854980469 3171.1171875 95.01414489746094 4738.3837890625 97.6532211303711 3009.23779296875 97.66014862060547 3968.37646484375 97.67951202392578 5393.0244140625 97.68982696533203 12218.44140625 97.70050811767578 4090.072021484375 97.70697784423828 8211.765625 97.71581268310547 7211.61962890625 97.72398376464844 6117.509765625 97.74797821044922 7944.71240234375 97.76235961914062 4771.712890625 97.77912139892578 5344.390625 97.78828430175781 4682.72607421875 97.79534912109375 5024.25390625 97.80713653564453 7262.34375 97.81403350830078 2958.9130859375 97.81635284423828 2978.653076171875 97.83545684814453 5447.6357421875 102.99322509765625 3392.220458984375 108.02183532714844 50403.88671875 108.98661804199219 4247.58349609375 108.99703216552734 5786.220703125 109.00165557861328 4425.509765625 109.00682830810547 6401.5224609375 109.01398468017578 9346.74609375 109.01807403564453 5281.783203125 109.02957153320312 1671820.0 109.043212890625 6623.69970703125 109.04825592041016 9157.52734375 109.06254577636719 5603.48388671875 109.0682144165039 3351.92236328125 109.07232666015625 4958.81494140625 109.10340881347656 3535.934326171875 109.10714721679688 3244.49951171875 113.67374420166016 3062.13720703125 120.26455688476562 8357.845703125 123.00926208496094 6934.2353515625 130.27935791015625 3543.00048828125 136.43031311035156 6941.77880859375 136.44467163085938 5831.45458984375 136.46058654785156 4097.55029296875 136.47711181640625 9761.193359375 136.4931640625 6616.66162109375 136.5096893310547 4517.7255859375 136.5347137451172 5775.50634765625 136.5574493408203 5168.53515625 136.58096313476562 5409.908203125 136.60440063476562 4099.1728515625 136.65223693847656 3787.6162109375 142.52378845214844 3184.34619140625 143.12420654296875 11835.4375 157.0808868408203 4751.49462890625 160.4842987060547 3763.10888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006675761 PEPMASS=329.027649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25_DiHydroxyBenzoicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675761 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675761 SCANS=410 80.35913848876953 3507.33544921875 80.4148178100586 2887.9765625 84.99359893798828 15233.90234375 88.95149230957031 2962.890625 94.32713317871094 3353.812255859375 95.02117156982422 3377.406494140625 97.650634765625 4076.17724609375 97.66458129882812 5008.85888671875 97.67076110839844 6019.92919921875 97.67929077148438 8697.4189453125 97.6848373413086 7978.396484375 97.69234466552734 13953.5263671875 97.71345520019531 3298.266357421875 97.72521209716797 6304.58251953125 97.7353286743164 8002.9462890625 97.76140594482422 6188.4775390625 97.78730010986328 5164.90673828125 97.81660461425781 5533.7109375 108.02165222167969 81395.8203125 109.02943420410156 129391.0859375 120.26432800292969 6498.509765625 120.27210235595703 5604.283203125 129.56910705566406 2920.633056640625 136.4139862060547 4390.36767578125 136.4292755126953 9093.9130859375 136.44467163085938 6592.82958984375 136.47401428222656 7226.7998046875 136.4866180419922 4747.58203125 136.50816345214844 3658.116455078125 136.51596069335938 4390.4794921875 136.53651428222656 7022.78173828125 136.5471954345703 4133.2373046875 136.5572509765625 3745.026123046875 136.58444213867188 5013.5849609375 143.1154327392578 3285.1318359375 143.1250457763672 10098.396484375 143.13433837890625 5186.47802734375 149.0381317138672 3603.707763671875 152.93115234375 5090.02734375 152.94943237304688 4341.421875 152.95396423339844 6810.85009765625 152.96524047851562 9071.0361328125 152.97181701660156 8681.6884765625 152.97679138183594 10623.9541015625 152.9837188720703 8823.2001953125 152.98855590820312 11404.2587890625 152.9939727783203 14255.7412109375 153.00003051757812 6569.22021484375 153.0191650390625 2339328.75 153.0396270751953 13479.49609375 153.04713439941406 9554.7392578125 153.0509796142578 11437.5830078125 153.05728149414062 9973.2802734375 153.06256103515625 10174.6025390625 153.06947326660156 7504.029296875 153.0738525390625 8114.5244140625 153.08023071289062 6835.75 153.08541870117188 6401.65234375 153.09249877929688 4499.12451171875 153.0968017578125 6799.2744140625 170.2737274169922 3439.30859375 170.99371337890625 3606.703125 177.4209747314453 3383.8154296875 178.08778381347656 3432.552734375 183.73951721191406 3260.811767578125 188.13070678710938 3946.11865234375 191.87298583984375 3647.78564453125 191.89031982421875 6229.4443359375 198.60865783691406 4642.15478515625 199.2633056640625 9875.4931640625 203.7821807861328 8826.7529296875 203.8145751953125 7495.42041015625 203.86309814453125 10412.4150390625 203.93373107910156 7101.93701171875 203.960693359375 7616.80712890625 203.9796600341797 4931.55908203125 204.02130126953125 4358.349609375 204.04469299316406 5276.86083984375 204.0655517578125 4584.5048828125 204.130859375 3936.42138671875 204.18035888671875 3102.949951171875 206.8562774658203 3366.65185546875 207.49044799804688 5807.77587890625 216.25265502929688 3005.00244140625 239.69618225097656 7592.52783203125 247.0262908935547 3456.320556640625 249.60336303710938 2838.60400390625 262.60369873046875 7147.7666015625 278.45184326171875 3522.462158203125 280.29656982421875 3864.071533203125 280.5339050292969 3825.8046875 281.0397033691406 4041.726806640625 283.8471984863281 11320.8505859375 285.0248107910156 78673.296875 307.8782958984375 4145.56103515625 336.9134521484375 3850.774169921875 339.9736022949219 30008.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006675762 PEPMASS=153.019257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25_DiHydroxyBenzoicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675762 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675762 SCANS=469 56.528141021728516 4184.7861328125 56.5400276184082 10580.041015625 56.543190002441406 15847.6875 56.54688262939453 12227.8115234375 56.54945755004883 6835.14208984375 56.55263900756836 16106.455078125 56.55522537231445 21206.49609375 56.55912399291992 17157.431640625 56.5624885559082 13911.40234375 56.56616973876953 8174.287109375 56.57122802734375 17507.4296875 56.574771881103516 20209.333984375 56.577144622802734 20451.712890625 56.58250427246094 7812.51171875 56.585426330566406 13158.90234375 56.592628479003906 11756.88671875 56.59541702270508 8337.90625 56.59848403930664 12312.982421875 56.60182571411133 7647.6533203125 56.604957580566406 5597.49951171875 56.607521057128906 16636.376953125 56.61174774169922 7283.43798828125 56.614784240722656 6814.185546875 56.61978530883789 16406.251953125 56.62720489501953 4903.345703125 56.63212585449219 12276.58984375 56.639625549316406 5537.6962890625 56.64455032348633 9099.1953125 56.656700134277344 7929.6689453125 56.66942596435547 4284.59814453125 57.10835266113281 2911.790771484375 58.192996978759766 2676.75927734375 65.73077392578125 3756.675537109375 68.52306365966797 2734.322021484375 69.71697235107422 3003.22412109375 69.72447967529297 3124.877197265625 70.50346374511719 3100.16162109375 72.61951446533203 5727.119140625 72.62483978271484 6837.76806640625 72.6290283203125 3733.2685546875 72.6336669921875 4291.7060546875 72.63756561279297 12213.4560546875 72.64337921142578 13015.0576171875 72.64798736572266 7599.8974609375 72.65576934814453 5921.40185546875 72.66193389892578 13846.87890625 72.66618347167969 11351.228515625 72.67445373535156 8371.3603515625 72.68151092529297 13378.2451171875 72.69251251220703 2383.983154296875 72.69581604003906 7968.13525390625 72.7007064819336 7320.3017578125 72.70784759521484 4111.83837890625 72.71356201171875 11538.279296875 72.71963500976562 3971.5048828125 72.72525787353516 4423.884765625 72.73167419433594 9864.5048828125 72.74541473388672 3896.509033203125 72.74967193603516 6148.05517578125 72.76136016845703 3845.710205078125 72.76737976074219 5314.88818359375 72.78540802001953 3784.75830078125 83.74834442138672 4269.9296875 85.01883697509766 3808.836669921875 85.0247802734375 13799.4755859375 85.02932739257812 2968.15576171875 87.20275115966797 2827.89453125 88.29193115234375 3604.02001953125 88.61402130126953 3231.2265625 96.67848205566406 3369.576904296875 96.68284606933594 2698.900390625 96.69878387451172 6356.77490234375 96.70667266845703 9355.2109375 96.71116638183594 7827.9951171875 96.72990417480469 9421.205078125 96.73644256591797 10377.0126953125 96.75236511230469 4582.2822265625 96.75428771972656 4533.50634765625 96.76644897460938 8721.7021484375 96.78199768066406 3368.321044921875 96.78678894042969 4306.38818359375 96.79354095458984 6155.45654296875 96.8102798461914 4563.13330078125 96.81626892089844 5109.908203125 96.82440185546875 4231.49072265625 96.82852935791016 4247.63525390625 96.83414459228516 4855.90283203125 96.84320068359375 4506.333984375 99.10144805908203 2927.533935546875 102.49668884277344 3916.44287109375 106.9695053100586 3351.190673828125 109.0298843383789 12442.5546875 109.48320007324219 3281.2626953125 109.76470184326172 2966.502197265625 117.4024429321289 3052.20458984375 120.29058074951172 8126.9384765625 121.75430297851562 3015.905517578125 135.05250549316406 4891.8818359375 135.06593322753906 5718.3876953125 135.07501220703125 5679.689453125 135.0978546142578 8988.5302734375 135.11395263671875 3019.935791015625 135.1421356201172 5845.06787109375 135.15408325195312 6935.154296875 135.1666717529297 5310.31005859375 135.1818084716797 3464.478515625 135.21360778808594 5814.8408203125 141.33456420898438 2678.05322265625 143.1561737060547 9686.0458984375 144.71151733398438 2766.334716796875 149.94053649902344 3278.66552734375 157.11326599121094 4535.369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675763 PEPMASS=329.027863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25_DiHydroxyBenzoicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675763 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675763 SCANS=480 85.00558471679688 3034.376953125 85.01435089111328 2970.107421875 85.02180480957031 13048.48828125 85.02788543701172 4115.98046875 88.20645141601562 5281.521484375 88.23033142089844 5258.02978515625 88.2551498413086 3847.011962890625 94.2945556640625 3529.496826171875 96.6861801147461 3139.8603515625 96.70097351074219 4783.3017578125 96.71358489990234 4642.2060546875 96.72198486328125 10971.705078125 96.728271484375 5493.5341796875 96.7367172241211 6605.75927734375 96.74262237548828 10463.025390625 96.74887084960938 7953.45849609375 96.75675964355469 3701.6123046875 96.76936340332031 7699.30322265625 96.78282928466797 4683.53662109375 96.79767608642578 4311.64453125 96.80537414550781 3270.644287109375 96.8134765625 5391.4375 96.82319641113281 7035.97412109375 96.8309326171875 4423.3076171875 96.84422302246094 2972.328369140625 96.85115051269531 4536.77099609375 96.85836791992188 4190.6728515625 97.19204711914062 3213.604736328125 108.02164459228516 51984.8515625 109.02947235107422 73239.0546875 120.28250122070312 8232.9150390625 122.95642852783203 2860.85400390625 135.0653839111328 3699.125 135.07882690429688 5085.17529296875 135.08924865722656 6105.55078125 135.10162353515625 3547.645751953125 135.1236572265625 6488.43505859375 135.13238525390625 3926.654052734375 135.1494140625 5479.5478515625 135.1590576171875 3983.30615234375 135.18475341796875 5266.75634765625 135.20364379882812 4772.35107421875 135.2316131591797 5571.20849609375 135.5414581298828 2991.905029296875 139.0497589111328 4008.2373046875 143.14671325683594 7252.91748046875 152.9716339111328 4432.17822265625 152.97715759277344 6669.53955078125 152.98817443847656 10673.1611328125 153.0192413330078 1478095.875 153.04095458984375 5729.4775390625 153.04547119140625 8858.4345703125 153.05657958984375 8685.0859375 153.0678253173828 7006.83935546875 153.94659423828125 3543.89404296875 154.27230834960938 2894.568359375 157.1038055419922 5398.318359375 167.09310913085938 3378.89794921875 168.24937438964844 3966.272705078125 189.9778594970703 3053.655029296875 191.9187469482422 10058.4423828125 198.8278350830078 7347.58642578125 199.4930419921875 11446.353515625 201.6742706298828 2971.619873046875 201.7571258544922 5217.32080078125 201.77671813964844 6311.21630859375 201.80238342285156 4483.90283203125 201.8210906982422 7600.81787109375 201.8590545654297 6691.291015625 201.88717651367188 6961.83544921875 201.90635681152344 6590.64599609375 201.95254516601562 10298.6328125 202.00291442871094 5855.283203125 202.0336151123047 6546.17333984375 202.1192626953125 3801.5673828125 207.718505859375 6814.74365234375 207.75929260253906 4274.822265625 231.15562438964844 3291.819091796875 239.7324676513672 9360.064453125 244.96141052246094 3774.16455078125 260.94915771484375 4488.673828125 262.891357421875 5319.10791015625 273.3836975097656 3169.500244140625 273.5933532714844 6116.4443359375 280.4067077636719 3906.127685546875 281.29156494140625 4149.86279296875 282.2830505371094 3109.90185546875 283.8458251953125 11855.5361328125 285.0249938964844 43178.46875 307.9234619140625 7872.36669921875 328.0700988769531 3495.380126953125 333.6642150878906 3994.640869140625 333.8860168457031 3524.358642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675764 PEPMASS=153.019531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25DiHydroxyBenzoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675764 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675764 SCANS=335 50.083106994628906 54424.640625 53.00935745239258 75675.0625 53.72688293457031 63732.765625 54.270511627197266 61151.8203125 55.2963981628418 54986.02734375 57.32307434082031 99938.6015625 57.32740020751953 76978.4609375 57.333580017089844 158034.34375 57.33695602416992 63239.4453125 57.34596633911133 83908.765625 57.350189208984375 99764.0703125 57.35590744018555 121041.53125 57.36131286621094 137433.09375 57.375553131103516 136241.28125 57.389034271240234 105966.34375 59.97603988647461 55690.23046875 64.91675567626953 70145.1328125 66.06664276123047 78535.921875 66.41553497314453 64802.046875 72.75044250488281 73384.53125 73.63983917236328 69632.6953125 73.64544677734375 67311.0859375 73.65038299560547 75671.25 73.65740203857422 88024.4453125 73.6651382446289 107644.3125 73.6693115234375 97516.140625 73.68333435058594 61485.32421875 73.6937484741211 82261.9609375 73.70220947265625 65616.4296875 73.87023162841797 69138.0390625 81.03508758544922 177240.703125 83.7962646484375 59423.64453125 84.97795867919922 120939.8828125 85.02997589111328 191029.765625 95.01451873779297 296210.96875 95.93809509277344 69838.09375 98.01341247558594 65864.8125 98.01903533935547 58225.13671875 98.04084014892578 90724.015625 98.0981674194336 96201.125 98.62677764892578 60160.80859375 108.01155090332031 61614.53125 108.02239990234375 2316141.5 108.93521118164062 117377.2109375 108.9377212524414 77495.734375 108.94551086425781 132565.421875 108.94855499267578 114246.6875 108.95169067382812 89206.984375 108.95553588867188 117844.2421875 108.95909118652344 133026.234375 108.96239471435547 125204.3671875 108.96588897705078 129291.2265625 108.96863555908203 105730.015625 108.97295379638672 202991.875 108.9759750366211 149658.953125 108.97970581054688 201440.921875 108.98280334472656 170192.578125 108.98658752441406 200761.328125 108.98977661132812 214068.65625 108.9935073852539 262353.25 108.99681091308594 266792.625 109.00018310546875 277653.9375 109.00365447998047 318088.8125 109.00725555419922 404493.375 109.01071166992188 417696.9375 109.01335906982422 337224.75 109.01740264892578 404291.84375 109.03004455566406 83005720.0 109.04194641113281 403902.59375 109.04495239257812 413107.375 109.0482177734375 396740.0625 109.05171203613281 376419.125 109.0554428100586 376461.8125 109.05785369873047 267621.65625 109.06227111816406 307381.65625 109.06549072265625 246302.921875 109.0688705444336 232092.109375 109.07276916503906 264438.90625 109.07915496826172 156787.21875 109.08287048339844 177703.0 109.08621978759766 160442.3125 109.08985137939453 159697.390625 109.09263610839844 126469.6171875 109.09676361083984 136598.78125 109.09921264648438 94130.5625 109.10374450683594 148486.375 109.10658264160156 109023.609375 109.11009216308594 89800.125 109.1141128540039 129732.640625 109.11669921875 93928.4375 109.1209487915039 111935.484375 109.12345886230469 75228.4140625 109.12776947021484 81364.5625 109.13037109375 63715.50390625 113.58627319335938 69683.421875 117.74380493164062 70571.5859375 118.20719909667969 63598.94921875 123.00923919677734 181986.46875 136.93460083007812 68699.859375 136.94093322753906 66111.2578125 137.06980895996094 66276.8203125 150.44281005859375 73448.8125 152.9592742919922 91475.796875 152.9639434814453 85211.65625 152.97108459472656 112458.890625 152.98207092285156 146173.34375 152.98779296875 135968.046875 152.9983367919922 133604.625 153.01986694335938 31209892.0 153.0396728515625 188094.53125 153.0498809814453 115627.3359375 153.0555877685547 132364.296875 153.06056213378906 96464.8125 153.06765747070312 110944.0703125 153.0732421875 95028.1171875 154.44815063476562 81967.828125 164.23097229003906 64690.9140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675765 PEPMASS=307.046234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25DiHydroxyBenzoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675765 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675765 SCANS=327 73.61460876464844 3425.75537109375 73.62814331054688 6173.8056640625 73.63247680664062 4845.11181640625 73.64120483398438 5169.21484375 73.67428588867188 2615.330322265625 73.67682647705078 2705.71337890625 73.70276641845703 3808.63134765625 78.57044219970703 3228.460693359375 84.75299072265625 2772.39990234375 84.8012924194336 3651.517578125 84.98312377929688 5727.29638671875 88.2705078125 3051.6416015625 91.0375747680664 2727.201171875 93.34432983398438 2961.763916015625 98.0186767578125 3276.365966796875 98.02603912353516 3965.420654296875 126.88636016845703 3458.843017578125 136.91009521484375 3510.769775390625 136.95687866210938 3042.027099609375 142.98095703125 4039.30419921875 153.01585388183594 6637.43115234375 156.9229278564453 5144.185546875 159.78494262695312 3419.7236328125 162.64328002929688 3534.225341796875 167.11932373046875 2825.41357421875 167.12777709960938 2990.98828125 191.69898986816406 5356.1025390625 198.32485961914062 4574.0068359375 199.0289306640625 5189.244140625 204.49661254882812 6105.70849609375 204.58358764648438 5521.66650390625 204.6428985595703 3297.5400390625 204.70457458496094 4581.99609375 211.6670684814453 2900.209228515625 236.81466674804688 3173.449462890625 239.4589385986328 5460.642578125 249.0741424560547 3578.371337890625 261.12518310546875 3987.625244140625 268.031982421875 3717.9921875 269.9212341308594 3073.77392578125 273.5906982421875 4828.8955078125 283.84686279296875 7499.92041015625 307.5709228515625 4770.17529296875 308.5643005371094 2818.508544921875 316.0346984863281 2923.9453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675766 PEPMASS=329.028168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/25DiHydroxyBenzoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25DiHydroxyBenzoicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675766 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675766 SCANS=324 81.71095275878906 3104.637451171875 84.31004333496094 3349.20068359375 84.57980346679688 2683.4765625 84.98014068603516 5959.296875 86.63603210449219 3415.10107421875 95.46524810791016 3053.737060546875 98.00676727294922 3746.82177734375 98.02112579345703 3204.810302734375 98.03426361083984 5890.978515625 98.06932830810547 5649.41357421875 98.09931945800781 4390.21240234375 106.64108276367188 3072.923828125 108.02210998535156 97884.2578125 109.02995300292969 144231.21875 114.4571533203125 3403.1015625 119.2400131225586 3499.863037109375 122.09004211425781 2945.185791015625 123.33348846435547 3277.3427734375 130.59654235839844 3853.309814453125 133.52590942382812 2850.306396484375 133.7949981689453 2998.923828125 136.89552307128906 3057.975830078125 152.89625549316406 4865.14111328125 152.90048217773438 3327.258056640625 152.9075469970703 4564.17431640625 152.9129180908203 3740.05615234375 152.91795349121094 3549.209716796875 152.92462158203125 5049.45068359375 152.92910766601562 3910.91796875 152.93646240234375 8116.65966796875 152.947265625 6810.0009765625 152.9534149169922 7715.18994140625 152.9646453857422 9927.25390625 152.9697723388672 9088.2607421875 152.9762420654297 11806.8603515625 152.98097229003906 10721.6416015625 152.9879608154297 16762.0625 152.99876403808594 15731.267578125 153.01971435546875 2787999.5 153.04515075683594 20014.84375 153.0556640625 11751.140625 153.06167602539062 11266.91796875 153.067138671875 10023.9140625 153.0727996826172 8548.37890625 153.07904052734375 9327.7529296875 153.0838165283203 6815.50390625 153.08990478515625 6444.04150390625 153.09664916992188 7717.2705078125 153.11376953125 6112.94384765625 153.12501525878906 5099.56201171875 153.1297149658203 3593.774169921875 157.6482391357422 2712.734375 172.99530029296875 5318.17431640625 198.32171630859375 4811.59375 199.02833557128906 7037.42333984375 204.48675537109375 4751.79833984375 204.52415466308594 3773.78857421875 206.3184814453125 4451.23583984375 210.28585815429688 3694.163330078125 247.07041931152344 3358.567626953125 251.1046142578125 3232.85693359375 261.1205749511719 5103.35986328125 269.9266052246094 3164.315185546875 281.3344421386719 3288.265625 283.84222412109375 11050.158203125 285.0252685546875 18958.56640625 334.134033203125 3173.40771484375 338.15521240234375 3874.216796875 338.1853942871094 3148.969970703125 338.3067626953125 3154.875732421875 339.9219665527344 16443.611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006675767 PEPMASS=181.050308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_24_DihydroxyPhenyl_propionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675767 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675767 SCANS=422 51.69745635986328 2659.07958984375 56.60251235961914 4569.171875 56.88194274902344 4255.98828125 56.88452911376953 6530.6328125 56.890411376953125 4087.52978515625 56.89456558227539 15812.1220703125 56.89698028564453 18238.185546875 56.900978088378906 5758.21337890625 56.9039306640625 6757.9228515625 56.908382415771484 24891.689453125 56.916202545166016 14389.353515625 56.9184455871582 10204.0625 56.92116165161133 9914.4853515625 56.923648834228516 21884.33984375 56.92728805541992 10871.4248046875 56.9315185546875 10937.9228515625 56.93513107299805 8940.14453125 56.9379997253418 4971.271484375 56.94046401977539 5847.35302734375 56.94371795654297 12013.3046875 56.94815444946289 14049.890625 56.95063781738281 5662.22998046875 56.95323944091797 11706.2578125 56.95668029785156 8556.576171875 56.960628509521484 11140.623046875 56.96596908569336 12491.3603515625 56.969329833984375 7717.60498046875 56.97258758544922 10232.6494140625 56.978572845458984 10025.5390625 56.982177734375 4859.84130859375 56.98495864868164 6083.5087890625 56.99110794067383 7800.39892578125 56.994415283203125 6360.1708984375 56.997596740722656 5670.9384765625 57.00339889526367 7494.29296875 57.0101203918457 3734.77685546875 57.01604080200195 4630.09228515625 57.01953125 4599.634765625 67.71629333496094 3206.7099609375 68.67066192626953 3645.818359375 71.01416778564453 66102.796875 73.0715560913086 3941.894775390625 73.07525634765625 10204.6474609375 73.07849884033203 4852.88671875 73.08087158203125 4671.228515625 73.09284973144531 18334.109375 73.10604095458984 9281.8623046875 73.11038208007812 12892.400390625 73.11466217041016 8415.3046875 73.12056732177734 3266.159423828125 73.1254653930664 9415.5166015625 73.13140869140625 11271.2392578125 73.13922119140625 5320.00927734375 73.14273071289062 7742.595703125 73.15003204345703 10210.0107421875 73.15787506103516 7783.59619140625 73.16773986816406 8481.5908203125 73.17294311523438 2738.73046875 73.17622375488281 5971.44775390625 73.1817855834961 5346.31689453125 73.18496704101562 4854.4296875 73.19446563720703 5523.8837890625 75.78531646728516 2895.26904296875 82.44786834716797 3731.00732421875 85.00250244140625 17330.931640625 85.01642608642578 4594.8046875 88.3073501586914 4418.83447265625 88.674072265625 3200.9794921875 90.78860473632812 3791.71044921875 92.06676483154297 3364.255859375 93.07121276855469 13359.21875 95.05048370361328 9551.3798828125 96.54276275634766 3084.161865234375 96.71589660644531 3091.85791015625 97.28467559814453 6156.51025390625 97.30731964111328 9200.01953125 97.31243133544922 10245.4443359375 97.32691192626953 9595.2744140625 97.33418273925781 9589.6826171875 97.3558578491211 8101.47021484375 97.36653137207031 7554.796875 97.3832015991211 6509.7509765625 97.39547729492188 9025.931640625 97.4094009399414 4857.755859375 97.42079162597656 3937.440185546875 97.42877960205078 4127.828125 97.43546295166016 5225.59326171875 97.45557403564453 3950.6982421875 99.97748565673828 2748.93212890625 104.0796127319336 2614.108642578125 109.02969360351562 817686.25 111.88188934326172 3900.724365234375 116.50678253173828 3317.22802734375 120.37898254394531 8959.63671875 121.02967834472656 306575.90625 131.69908142089844 2886.86279296875 135.04542541503906 4257.04248046875 135.85914611816406 4643.34765625 135.8936309814453 5567.236328125 135.90577697753906 6543.6513671875 135.9162139892578 5263.63916015625 135.94261169433594 3451.099609375 135.9499969482422 6671.3447265625 135.96812438964844 6154.65380859375 135.97714233398438 7624.05322265625 135.99928283691406 7129.30517578125 136.05010986328125 5234.9375 136.74514770507812 3129.330810546875 136.74874877929688 4768.66455078125 136.79701232910156 6648.24951171875 136.80665588378906 5451.10302734375 136.81263732910156 3982.567626953125 136.81651306152344 6160.873046875 136.82614135742188 5805.33349609375 136.8314971923828 5325.6083984375 136.83621215820312 5257.67236328125 136.8411102294922 5382.71533203125 136.84588623046875 6088.2236328125 136.85069274902344 5520.37646484375 136.85995483398438 8137.4345703125 136.86550903320312 6023.94873046875 136.8705596923828 5793.0634765625 136.87464904785156 9572.8720703125 136.89541625976562 5940.9599609375 136.89886474609375 8746.775390625 136.90823364257812 11238.6484375 136.91378784179688 8053.0791015625 136.91897583007812 10004.0419921875 136.92303466796875 10288.53125 136.93243408203125 11245.3095703125 136.9376983642578 12683.2802734375 136.9431610107422 10781.4453125 136.94728088378906 13880.552734375 136.9532928466797 10261.21875 136.95706176757812 13850.2099609375 136.96298217773438 11134.291015625 136.9666290283203 17074.974609375 136.97630310058594 20204.91015625 136.9821014404297 13782.990234375 136.98635864257812 17876.05078125 136.99143981933594 18788.390625 136.99578857421875 23472.013671875 137.00149536132812 18764.921875 137.00625610351562 22316.361328125 137.01023864746094 34019.84375 137.02015686035156 33289.3828125 137.02516174316406 35705.86328125 137.02989196777344 40859.109375 137.0392303466797 53970.13671875 137.04443359375 34519.6015625 137.06080627441406 7978569.0 137.07846069335938 39680.76953125 137.08770751953125 50831.046875 137.09326171875 33012.81640625 137.09767150878906 33757.875 137.10342407226562 25751.580078125 137.10716247558594 35249.0234375 137.1129150390625 21052.62109375 137.11741638183594 21082.900390625 137.1218719482422 25860.2890625 137.12705993652344 19165.02734375 137.13192749023438 17394.951171875 137.13658142089844 18322.0390625 137.14146423339844 17020.970703125 137.14720153808594 13287.76953125 137.15089416503906 16607.69921875 137.15643310546875 13955.482421875 137.16073608398438 13510.8671875 137.1659698486328 12467.4716796875 137.17042541503906 14150.484375 137.17604064941406 9686.2392578125 137.1802215576172 12001.7880859375 137.18553161621094 9473.1806640625 137.19017028808594 9825.5615234375 137.19497680664062 11150.3642578125 137.19967651367188 9363.55078125 137.20458984375 9555.2431640625 137.20989990234375 8956.9423828125 137.21437072753906 7534.17236328125 137.218994140625 9074.154296875 137.22418212890625 8280.359375 137.22999572753906 6355.39697265625 137.23348999023438 10951.376953125 137.24314880371094 8883.869140625 137.24839782714844 6787.2548828125 137.2533416748047 6026.197265625 137.2582550048828 5931.29541015625 137.2629852294922 5768.90673828125 137.2678985595703 6053.72119140625 137.27708435058594 8445.9609375 137.28326416015625 4360.53369140625 137.28707885742188 5496.60595703125 137.29737854003906 4493.4931640625 137.30165100097656 5847.02490234375 137.30746459960938 3873.64501953125 137.31137084960938 5634.7744140625 137.31703186035156 3623.99072265625 137.32192993164062 4590.76513671875 137.3257598876953 6374.5478515625 137.3419952392578 2800.537109375 137.3456268310547 3966.300537109375 143.26011657714844 8810.400390625 143.7397918701172 2990.339111328125 157.2284698486328 5264.2333984375 162.973876953125 10074.896484375 162.97877502441406 5681.92578125 162.99246215820312 11564.669921875 162.9986572265625 11766.42578125 163.00469970703125 10754.087890625 163.0114288330078 15612.998046875 163.0175323486328 13058.3681640625 163.03994750976562 2379315.75 163.0614013671875 9044.3125 163.0675506591797 12644.60546875 163.0744171142578 14784.552734375 163.0801544189453 11197.11328125 180.99598693847656 4695.546875 181.00332641601562 6961.2255859375 181.01754760742188 7874.6142578125 181.02517700195312 4201.6669921875 181.05047607421875 1218961.375 181.1053924560547 4945.337890625 192.07107543945312 8820.1240234375 193.795166015625 3608.4599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675768 PEPMASS=181.049713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_24_DihydroxyPhenyl_propionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675768 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675768 SCANS=525 50.574283599853516 2799.118896484375 51.04457092285156 4245.94677734375 52.49684524536133 2409.28125 53.16086196899414 3123.82421875 57.488685607910156 2975.4541015625 57.639808654785156 3614.778564453125 57.642784118652344 5139.2255859375 57.650150299072266 5567.703125 57.65504837036133 7582.65771484375 57.65921401977539 19717.96484375 57.66307067871094 10574.5830078125 57.66581726074219 14870.310546875 57.67158126831055 31674.798828125 57.67469787597656 4968.88916015625 57.67816925048828 12124.9697265625 57.680728912353516 10799.642578125 57.68423843383789 10689.1943359375 57.68754577636719 19316.140625 57.69077682495117 15733.0517578125 57.69636154174805 10649.4853515625 57.7005729675293 4785.19873046875 57.70530319213867 8760.7705078125 57.70803451538086 8506.0234375 57.71274948120117 8920.8916015625 57.716678619384766 12415.0966796875 57.72073745727539 6885.798828125 57.7255973815918 10611.4609375 57.72929382324219 12147.4482421875 57.73371887207031 6778.03759765625 57.73830032348633 8531.869140625 57.742000579833984 9222.82421875 57.7464714050293 6602.7548828125 57.75090026855469 4508.00830078125 57.754825592041016 5670.0908203125 57.7672119140625 5043.59716796875 57.7801513671875 3602.58251953125 61.45945358276367 2634.677978515625 62.332359313964844 2760.640869140625 68.91564178466797 3560.105224609375 71.01387786865234 49010.921875 74.04631042480469 3271.974853515625 74.05487060546875 8124.83642578125 74.06005859375 8413.2900390625 74.0644760131836 8617.236328125 74.07279968261719 20408.7265625 74.07772827148438 6217.6142578125 74.08309173583984 8117.2294921875 74.08671569824219 7460.74755859375 74.09131622314453 12214.3974609375 74.09593200683594 10528.060546875 74.10013580322266 8111.69873046875 74.10923767089844 5449.24072265625 74.11246490478516 4326.029296875 74.11392974853516 4309.53955078125 74.123046875 7751.21533203125 74.13265228271484 9566.9599609375 74.13851165771484 6101.82958984375 74.14401245117188 4615.095703125 74.15141296386719 7461.8525390625 74.15682220458984 5566.90869140625 74.1622543334961 2863.255859375 74.16967010498047 4157.3779296875 74.17479705810547 4217.98046875 74.18889617919922 4523.75 74.21479797363281 3108.59375 74.56755065917969 2926.367919921875 77.64640045166016 3103.141845703125 84.39163208007812 3129.82958984375 84.6880874633789 3214.83837890625 84.92049407958984 6650.650390625 84.92701721191406 11926.5205078125 88.32258605957031 2938.388916015625 90.37380981445312 4401.02978515625 93.07103729248047 5510.9140625 95.04948425292969 5039.04150390625 98.58416748046875 4948.86474609375 98.59934997558594 4319.359375 98.61224365234375 12733.3212890625 98.61911010742188 7214.33642578125 98.63321685791016 8271.671875 98.64076232910156 10241.7705078125 98.647216796875 4716.2802734375 98.65892791748047 3816.50732421875 98.668212890625 3176.787353515625 98.67589569091797 7786.259765625 98.68943786621094 5290.20361328125 98.70384216308594 8876.0537109375 98.71249389648438 3817.36376953125 98.71866607666016 4912.50927734375 98.73300170898438 7169.6064453125 98.76136779785156 3612.52099609375 103.31829833984375 2958.295166015625 109.02918243408203 531763.125 109.76388549804688 2987.995361328125 110.10708618164062 3611.04296875 120.13202667236328 3711.599609375 120.20059204101562 4725.55078125 120.20997619628906 3530.30859375 120.33846282958984 3303.663818359375 120.38558959960938 3205.808837890625 121.02918243408203 191831.0 136.8394317626953 4914.68896484375 136.84478759765625 2701.555419921875 136.85365295410156 3212.3017578125 136.858154296875 3271.25634765625 136.87353515625 4406.50732421875 136.881103515625 2866.31640625 136.88780212402344 4472.7880859375 136.89691162109375 4011.499755859375 136.902099609375 5697.611328125 136.90818786621094 5051.99951171875 136.9165802001953 6139.98193359375 136.92233276367188 5039.63330078125 136.92855834960938 5106.35302734375 136.93576049804688 6065.01611328125 136.94125366210938 7491.9189453125 136.95086669921875 8542.935546875 136.96014404296875 8324.357421875 136.96742248535156 7890.7041015625 136.97454833984375 9283.0966796875 136.97987365722656 11241.3994140625 136.98977661132812 8878.82421875 136.9940643310547 12634.484375 137.00064086914062 11915.4482421875 137.00900268554688 18598.73828125 137.0149688720703 16623.416015625 137.0234375 21264.3359375 137.02821350097656 23487.765625 137.0363311767578 22322.564453125 137.04254150390625 26040.08984375 137.06019592285156 5158816.0 137.08140563964844 29601.634765625 137.0860137939453 23049.6328125 137.09532165527344 18565.40625 137.10079956054688 23057.97265625 137.1152801513672 16082.419921875 137.12954711914062 10269.642578125 137.1346435546875 10683.0361328125 137.1434783935547 7887.35205078125 137.14923095703125 9012.49609375 137.15855407714844 7121.46240234375 137.16403198242188 8107.0615234375 137.1730499267578 6963.71484375 137.1827392578125 5733.99560546875 137.18824768066406 6790.1865234375 137.19471740722656 4749.70458984375 137.19900512695312 4720.8525390625 137.20791625976562 6228.87060546875 137.22195434570312 4270.2744140625 137.22784423828125 6235.365234375 137.23727416992188 5443.76123046875 137.242431640625 4144.4306640625 137.25624084472656 4168.59228515625 137.26229858398438 2949.62060546875 137.7164764404297 5838.791015625 137.72515869140625 5921.1318359375 137.73326110839844 9501.888671875 137.75428771972656 7650.21728515625 137.76759338378906 9615.6240234375 137.7997283935547 6106.7734375 137.8054962158203 5649.31591796875 137.82664489746094 7243.7265625 137.84780883789062 4045.931884765625 137.86886596679688 3258.52734375 137.8751678466797 4133.0830078125 137.8931121826172 4437.40966796875 139.71682739257812 2745.418212890625 142.66162109375 3877.75341796875 143.03623962402344 4009.81201171875 143.0537567138672 4730.82958984375 145.12059020996094 2801.48046875 148.2536163330078 3266.580078125 149.21580505371094 3419.7392578125 163.01771545410156 7051.53564453125 163.03933715820312 1613796.375 163.06201171875 7491.494140625 163.06752014160156 8729.2373046875 167.8507080078125 4606.62255859375 167.99542236328125 3200.483154296875 181.04396057128906 3972.300048828125 END IONS BEGIN IONS TITLE=CCMSLIB00006675769 PEPMASS=385.08902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_24_DihydroxyPhenyl_propionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675769 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675769 SCANS=528 98.50907897949219 3806.4423828125 98.56906127929688 3327.427490234375 98.58586883544922 7166.9365234375 98.5948486328125 9621.2978515625 98.599853515625 11072.7119140625 98.61310577392578 8268.94921875 98.61941528320312 6199.34130859375 98.62637329101562 4218.4228515625 98.63764953613281 5168.83349609375 98.64846801757812 7518.26513671875 98.65763854980469 5758.90771484375 98.67707061767578 8385.62890625 98.68639373779297 5322.96142578125 98.7015609741211 3102.53955078125 98.70668029785156 4923.9462890625 98.71442413330078 3934.447998046875 98.72277069091797 4582.4814453125 98.7362289428711 5219.46044921875 102.34769439697266 3986.760009765625 103.22956085205078 3113.094970703125 103.71121215820312 3071.798583984375 120.1154556274414 5855.4482421875 120.12706756591797 2864.11279296875 121.0292739868164 13628.24609375 137.0601348876953 148801.484375 137.6939697265625 5656.70703125 137.7056121826172 6686.11376953125 137.72604370117188 6949.2158203125 137.76158142089844 4820.87353515625 137.77198791503906 5095.54296875 137.78448486328125 6189.26025390625 137.79835510253906 4859.55859375 138.71786499023438 3871.013916015625 142.94679260253906 3611.2255859375 163.0140380859375 3032.30517578125 163.03929138183594 52528.0859375 172.96669006347656 4612.64892578125 177.9365997314453 3471.47412109375 181.00140380859375 6747.51708984375 181.0070343017578 6005.02294921875 181.01324462890625 5126.24365234375 181.04942321777344 1415856.75 181.07545471191406 7098.41650390625 181.0800018310547 7084.716796875 181.0891876220703 7408.6943359375 181.1039581298828 5681.73779296875 182.791015625 3957.358642578125 182.806396484375 3055.853515625 188.5293731689453 3270.5810546875 191.969482421875 3468.42041015625 198.4226531982422 9065.9873046875 199.07235717773438 11062.7177734375 201.6450958251953 2993.0107421875 203.03125 197633.546875 205.68563842773438 7221.9375 205.7036590576172 8631.9853515625 205.78236389160156 9373.6083984375 205.80941772460938 6016.38818359375 205.85528564453125 10424.66796875 205.935546875 7221.1796875 206.02517700195312 3556.945068359375 207.22137451171875 6804.802734375 214.04380798339844 2826.069091796875 221.02821350097656 8024.60498046875 239.2263946533203 3389.32568359375 239.4033966064453 4377.61669921875 262.2648010253906 7224.1552734375 270.2602233886719 8336.0244140625 277.8680419921875 3817.554931640625 278.14178466796875 3466.50634765625 279.5350646972656 3207.987060546875 280.0892333984375 4545.29248046875 280.8802490234375 5543.71826171875 283.847900390625 12979.9365234375 292.86004638671875 3337.27587890625 307.502685546875 3816.115234375 339.5904846191406 3477.901611328125 339.6936340332031 28027.560546875 339.9920959472656 3628.606201171875 340.1722106933594 5492.08203125 340.24578857421875 4045.8935546875 342.5511474609375 9179.7099609375 352.9942932128906 8976.50390625 364.0588073730469 3808.862548828125 367.0621032714844 31280.29296875 368.9737548828125 3202.796630859375 374.6004638671875 3135.20849609375 383.41851806640625 3524.556884765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675770 PEPMASS=179.071121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_3_MethoxyPhenyl_propionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675770 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675770 SCANS=715 50.601375579833984 2832.932373046875 50.8382682800293 2488.071044921875 51.89299011230469 3605.398193359375 52.22921371459961 2793.53564453125 56.54995346069336 3264.172119140625 56.92214584350586 3013.95263671875 56.92562484741211 3398.361572265625 56.92878341674805 3107.41259765625 56.93531799316406 12828.5439453125 56.93757247924805 9812.115234375 56.94149398803711 7279.5107421875 56.94393539428711 6179.39111328125 56.94662857055664 18528.939453125 56.94794845581055 19996.384765625 56.951866149902344 6785.60986328125 56.955970764160156 13049.23046875 56.960174560546875 9465.921875 56.96477508544922 17803.1875 56.970394134521484 20637.376953125 56.973594665527344 3676.503662109375 56.977970123291016 9628.021484375 56.980953216552734 8786.1884765625 56.987510681152344 7831.2939453125 56.99186706542969 20012.6953125 56.995304107666016 15073.544921875 56.99769592285156 9754.2109375 57.00359344482422 13411.5087890625 57.006160736083984 5453.568359375 57.00874710083008 8142.76513671875 57.01211166381836 8065.0517578125 57.01582336425781 11506.033203125 57.02152633666992 7517.34912109375 57.02500915527344 8870.34765625 57.03096389770508 4777.125 57.033817291259766 6846.4951171875 57.037803649902344 7415.46337890625 57.04257583618164 4268.056640625 57.04554748535156 5147.45849609375 57.05064392089844 6703.72607421875 57.055503845214844 3792.408447265625 57.057945251464844 4816.14404296875 57.0633659362793 5245.23486328125 57.066261291503906 2516.739990234375 57.07699966430664 3041.9990234375 57.080387115478516 3582.4423828125 58.168968200683594 3922.915283203125 58.1925048828125 3095.654541015625 58.997623443603516 2710.31640625 67.11272430419922 2845.589599609375 69.0057373046875 3364.53564453125 71.37169647216797 2869.40087890625 72.55498504638672 2716.8271484375 73.1120834350586 2924.912353515625 73.12586975097656 4582.2294921875 73.14136505126953 11458.998046875 73.14408874511719 12320.291015625 73.1536865234375 8585.0439453125 73.16142272949219 8556.498046875 73.16877746582031 10330.8662109375 73.17669677734375 7778.18701171875 73.18196868896484 6798.24755859375 73.18778228759766 5740.1728515625 73.1976547241211 6089.10693359375 73.20610809326172 13684.798828125 73.21005249023438 3448.3876953125 73.21990203857422 6952.1328125 73.22542572021484 7458.19287109375 73.23780822753906 5695.21630859375 73.24373626708984 6072.96630859375 73.24972534179688 4797.3212890625 73.25507354736328 3207.465576171875 73.26718139648438 4479.75732421875 73.27215576171875 3535.606201171875 73.28700256347656 6847.59716796875 73.84111022949219 2724.277587890625 76.9698715209961 3832.18115234375 78.30261993408203 3016.08251953125 78.69548797607422 3771.357177734375 84.99417114257812 8958.001953125 84.99945068359375 11202.7646484375 85.01309204101562 6267.8291015625 88.30528259277344 3711.732421875 88.64994812011719 4005.64306640625 88.70584869384766 3917.5517578125 88.81851196289062 3583.2958984375 94.36591339111328 3083.609375 97.3616714477539 3661.08544921875 97.37626647949219 6735.4501953125 97.38212585449219 2520.616943359375 97.38905334472656 7426.5380859375 97.39885711669922 7563.642578125 97.4024887084961 7251.4404296875 97.41808319091797 6276.67822265625 97.43497467041016 5024.96044921875 97.44340515136719 6910.56494140625 97.44959259033203 6147.9853515625 97.46564483642578 7242.67236328125 97.4755859375 3404.32763671875 97.50009155273438 5593.19921875 97.50926971435547 4416.6611328125 97.52794647216797 7435.69580078125 97.55662536621094 4514.4609375 97.58454895019531 3126.953857421875 98.8673095703125 2941.08154296875 110.9530029296875 3114.6865234375 112.64349365234375 3029.390869140625 119.0501937866211 217754.84375 120.0579605102539 49366.1328125 120.2646255493164 9519.6943359375 125.56517028808594 2893.573974609375 129.80764770507812 3415.86376953125 130.9488067626953 3122.4892578125 133.06594848632812 7794.23779296875 134.03555297851562 3316.26171875 134.9871826171875 5502.83203125 135.08139038085938 128717.140625 135.99069213867188 4014.2763671875 136.01541137695312 6330.64013671875 136.03126525878906 7690.90625 136.04234313964844 5726.1494140625 136.0941619873047 6765.00927734375 136.1065216064453 4756.71337890625 136.15322875976562 8149.17138671875 136.21243286132812 3433.779296875 138.9498291015625 3977.418212890625 140.8596954345703 3023.531982421875 143.1244354248047 10851.4794921875 146.481201171875 2908.301513671875 161.06016540527344 22902.857421875 168.13095092773438 3391.4150390625 188.00296020507812 2880.962646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675771 PEPMASS=179.070633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_3_MethoxyPhenyl_propionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675771 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675771 SCANS=1005 57.71747589111328 4965.36083984375 57.72303009033203 5149.7421875 57.72639083862305 9065.9541015625 57.730411529541016 13671.8388671875 57.733036041259766 11536.6474609375 57.735755920410156 8176.19580078125 57.738685607910156 11741.1240234375 57.7447624206543 21631.486328125 57.74859619140625 12912.251953125 57.75206756591797 5531.76513671875 57.755043029785156 15584.556640625 57.75802230834961 15701.29296875 57.76079559326172 13016.13671875 57.765296936035156 11478.31640625 57.76776123046875 17508.796875 57.77233123779297 5938.1064453125 57.775596618652344 6243.375 57.77665328979492 5882.927734375 57.78076934814453 13876.962890625 57.78572463989258 6367.46826171875 57.79050827026367 12761.2685546875 57.79507827758789 8216.060546875 57.79837417602539 8696.443359375 57.80343246459961 11610.8642578125 57.80801010131836 8045.984375 57.8111572265625 7800.42578125 57.81610870361328 8388.0927734375 57.8206901550293 6857.93212890625 57.82399368286133 6019.474609375 57.8287467956543 5226.90771484375 57.83350372314453 6054.9599609375 57.83646774291992 3195.4833984375 57.84189987182617 4022.150146484375 57.85462951660156 4064.713134765625 62.75107955932617 2732.04052734375 70.42240142822266 3574.91845703125 70.48641204833984 3074.269287109375 71.6891860961914 3347.016845703125 74.14521026611328 4767.54638671875 74.14893341064453 7438.572265625 74.15753936767578 6256.78466796875 74.1670913696289 15848.015625 74.17649841308594 7019.15869140625 74.18145751953125 6047.80712890625 74.18538665771484 14920.7998046875 74.19070434570312 6392.6943359375 74.19947814941406 13298.5576171875 74.2063217163086 6674.998046875 74.21358489990234 4870.18603515625 74.21886444091797 5353.72900390625 74.2251968383789 5023.1005859375 74.22933197021484 3683.705322265625 74.23286437988281 11567.49609375 74.23978424072266 5840.41015625 74.25183868408203 8830.15234375 74.25874328613281 5406.3525390625 74.27008056640625 6109.8095703125 74.27710723876953 4375.07373046875 82.26507568359375 6343.55419921875 84.11474609375 3078.339111328125 84.3753890991211 3126.896240234375 84.90103912353516 4125.5224609375 84.90809631347656 4140.291015625 84.91461181640625 13885.10546875 88.16927337646484 4569.22412109375 90.52458953857422 3610.71826171875 91.42462921142578 3004.74560546875 94.90367126464844 4399.35693359375 96.05364990234375 3441.97314453125 98.70972442626953 5119.47412109375 98.72842407226562 4670.91552734375 98.738037109375 10144.6982421875 98.75872802734375 6531.796875 98.76498413085938 8121.2724609375 98.77545928955078 3751.273193359375 98.78587341308594 8026.42431640625 98.79708862304688 4364.46630859375 98.81487274169922 4562.26611328125 98.82110595703125 5221.22998046875 98.8316650390625 5117.59375 98.83807373046875 6329.64794921875 98.84963989257812 5533.44482421875 98.86051940917969 5493.8857421875 98.86693572998047 4667.40283203125 98.89488220214844 4655.87158203125 115.88101959228516 3261.29150390625 119.0498275756836 78479.2265625 120.05770874023438 12632.853515625 120.11274719238281 10161.38671875 133.0628662109375 2918.856201171875 134.9874267578125 6341.69384765625 135.08103942871094 31384.7734375 137.89515686035156 7664.82763671875 137.92770385742188 5229.884765625 137.94546508789062 8030.7451171875 137.97634887695312 6540.28515625 138.00318908691406 6280.4609375 138.01930236816406 4292.87890625 138.04896545410156 6718.60986328125 138.0966033935547 3087.413818359375 138.6926727294922 4740.0654296875 150.71803283691406 3142.883056640625 154.4756317138672 2851.47265625 156.88198852539062 5426.2060546875 161.06039428710938 6436.4365234375 167.817138671875 4181.91064453125 172.96202087402344 5764.51806640625 177.42152404785156 3232.811279296875 185.34283447265625 3316.8916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675772 PEPMASS=195.06604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_DiHydroxy3_MethoxyPhenyl_propionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_DiHydroxy3_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675772 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675772 SCANS=526 50.60258865356445 4850.9619140625 51.88540267944336 3227.053466796875 56.8858528137207 3806.341064453125 56.89320755004883 4077.465576171875 56.89501190185547 3482.62646484375 56.89716720581055 6176.6328125 56.901954650878906 6696.7587890625 56.90639114379883 2902.65869140625 56.90829086303711 5510.857421875 56.91189956665039 20160.001953125 56.914306640625 16396.255859375 56.92152404785156 10278.9921875 56.92434310913086 28445.4921875 56.92620086669922 26535.162109375 56.92987823486328 16768.5 56.932861328125 14218.1103515625 56.937461853027344 7732.05517578125 56.94158172607422 8695.576171875 56.94375991821289 8799.40234375 56.950843811035156 17535.060546875 56.95458221435547 10352.98828125 56.95713424682617 5012.234375 56.96266555786133 18453.44140625 56.966278076171875 6045.8125 56.97079086303711 8333.61328125 56.975013732910156 12080.712890625 56.9775505065918 7647.79541015625 56.9833984375 8760.3876953125 56.987152099609375 7428.8115234375 56.995628356933594 7172.49072265625 56.999698638916016 6410.04052734375 57.002986907958984 4356.87109375 57.00791549682617 5270.92578125 57.01167297363281 4053.712890625 57.01508712768555 3657.87353515625 57.03205871582031 3098.69287109375 57.22257995605469 3004.50830078125 57.80840301513672 3210.03857421875 59.014102935791016 4161.302734375 64.54149627685547 2780.707275390625 67.16412353515625 2942.851318359375 67.65072631835938 3528.200439453125 69.03668975830078 3945.379638671875 69.15612030029297 3282.059814453125 69.17061614990234 3156.389404296875 71.9312973022461 2769.930419921875 73.09420013427734 7704.35546875 73.0981216430664 9275.65625 73.10912322998047 5938.2041015625 73.1157455444336 22674.39453125 73.12252044677734 6161.54443359375 73.12609100341797 6402.88134765625 73.13460540771484 6225.35302734375 73.13867950439453 6856.91943359375 73.15153503417969 11067.2470703125 73.15706634521484 6556.21044921875 73.16081237792969 4732.775390625 73.16880798339844 9759.921875 73.1771011352539 5298.3623046875 73.17989349365234 4971.4921875 73.18656158447266 7251.7890625 73.19880676269531 4221.7265625 73.20462036132812 3995.871826171875 73.20962524414062 4156.31201171875 73.21356964111328 4074.8212890625 75.2444839477539 3237.3359375 75.9851303100586 3208.174072265625 76.99632263183594 3354.305908203125 82.37194061279297 4465.79541015625 85.00606536865234 3276.792724609375 85.01278686523438 16544.736328125 85.03848266601562 3248.5205078125 85.39071655273438 3041.674560546875 88.60150909423828 3336.204345703125 95.02680206298828 5525.1162109375 97.31617736816406 4109.59423828125 97.32914733886719 4157.38525390625 97.33937072753906 18147.01953125 97.35069274902344 6159.70654296875 97.36674499511719 8025.26123046875 97.37603759765625 3392.885498046875 97.3805160522461 3208.827392578125 97.39445495605469 8218.53515625 97.40680694580078 3482.406494140625 97.41987609863281 6173.494140625 97.42561340332031 4177.2880859375 97.4471435546875 4571.21826171875 97.45491027832031 3090.844970703125 97.47532653808594 3403.889892578125 98.74042510986328 3192.111328125 108.02188873291016 7553.45263671875 114.71574401855469 3478.90625 115.79875946044922 3354.498779296875 116.32865905761719 3335.974365234375 119.05011749267578 30603.486328125 120.26895904541016 7644.0810546875 123.04505157470703 66005.0078125 130.95864868164062 3437.908935546875 134.0373992919922 24974.4140625 135.04495239257812 242253.1875 135.94451904296875 9134.3662109375 135.99070739746094 11424.638671875 136.025634765625 5431.166015625 136.03509521484375 7111.2685546875 136.05284118652344 374527.09375 141.32177734375 3266.87939453125 143.12869262695312 9188.8818359375 147.2658233642578 3178.455810546875 149.0604248046875 9099.470703125 151.03790283203125 5126.74560546875 151.0413818359375 4832.8125 151.076171875 325768.625 162.0309295654297 3526.7431640625 167.0697784423828 7322.44580078125 168.11317443847656 3246.27197265625 173.18356323242188 3943.775390625 177.05532836914062 69626.1484375 180.04151916503906 5876.77783203125 191.89669799804688 10225.5439453125 195.63406372070312 3852.795166015625 198.68528747558594 6205.62109375 199.35238647460938 12291.3544921875 203.0566864013672 8922.3115234375 203.0853271484375 3656.859375 203.10308837890625 4382.7197265625 203.12322998046875 3976.416259765625 203.1454315185547 10230.3330078125 203.2002410888672 4116.5166015625 203.23574829101562 10169.9072265625 203.2771453857422 3387.171142578125 203.40484619140625 4305.89990234375 207.54592895507812 6103.27197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006675773 PEPMASS=195.065247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_DiHydroxy3_MethoxyPhenyl_propionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_DiHydroxy3_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675773 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675773 SCANS=687 51.79841613769531 3273.771728515625 52.00470733642578 2873.10498046875 57.685577392578125 3547.38671875 57.68809127807617 4812.41455078125 57.6940803527832 6864.0869140625 57.698272705078125 11899.21875 57.70083236694336 14344.65234375 57.70479202270508 7632.4873046875 57.70724105834961 11198.771484375 57.71122360229492 18499.013671875 57.71503448486328 19332.662109375 57.71782302856445 7611.8017578125 57.72038650512695 20832.05859375 57.72344207763672 11871.064453125 57.72696304321289 7366.78564453125 57.7291145324707 7688.7412109375 57.73458480834961 7266.7646484375 57.73796844482422 17931.015625 57.74017333984375 14936.388671875 57.74294662475586 9331.283203125 57.74604034423828 7626.400390625 57.75269317626953 10242.7841796875 57.755733489990234 5662.74365234375 57.76020431518555 10439.515625 57.763031005859375 7426.6162109375 57.766197204589844 13904.7705078125 57.77315902709961 8256.4755859375 57.77561950683594 6569.34912109375 57.77898025512695 10834.5546875 57.78379440307617 5646.3056640625 57.788639068603516 6574.49951171875 57.79172897338867 9548.197265625 57.79866027832031 4634.79296875 57.80139923095703 3931.23974609375 57.80455017089844 5473.0361328125 57.80943298339844 3338.361083984375 57.81698226928711 4058.599853515625 57.83014678955078 2787.696044921875 58.076717376708984 3075.048583984375 58.08998107910156 3331.337890625 59.01392364501953 7252.650390625 65.29229736328125 2640.902099609375 67.07801818847656 2489.72705078125 70.45806121826172 3338.965087890625 70.4693832397461 3178.108642578125 71.5277328491211 2908.909912109375 72.16024780273438 2806.2216796875 73.66040802001953 2558.642333984375 74.10769653320312 10242.6904296875 74.1114273071289 6258.3515625 74.11822509765625 5505.9287109375 74.12246704101562 8085.18212890625 74.1260986328125 15598.416015625 74.13626098632812 13374.787109375 74.14059448242188 6085.54833984375 74.14373016357422 3605.280517578125 74.1490478515625 3696.497802734375 74.15412902832031 7563.96728515625 74.16290283203125 10385.5009765625 74.17357635498047 5651.75439453125 74.1762924194336 8161.779296875 74.18400573730469 6245.455078125 74.19491577148438 9681.126953125 74.19823455810547 5502.478515625 74.20291900634766 6194.82373046875 74.21337890625 7042.53857421875 74.21724700927734 3298.47900390625 74.22174835205078 3526.50390625 74.23173522949219 4415.06201171875 74.23530578613281 3825.027099609375 74.24000549316406 3278.394287109375 74.25190734863281 3726.666748046875 74.26862335205078 4123.03515625 82.25747680664062 6209.79150390625 84.91853332519531 17303.59375 85.62484741210938 3145.078857421875 90.3678970336914 3600.886474609375 90.48140716552734 3797.665283203125 90.50788879394531 3168.281982421875 90.53105163574219 3177.687255859375 91.99227905273438 3641.00146484375 92.32464599609375 3278.3173828125 94.89444732666016 5502.8544921875 98.68175506591797 11268.1806640625 98.68927001953125 10592.580078125 98.69815826416016 7919.5224609375 98.70291900634766 5351.15771484375 98.71820068359375 5191.09814453125 98.72561645507812 6748.5595703125 98.73571014404297 5472.515625 98.74754333496094 3666.838134765625 98.75926971435547 6992.8798828125 98.78826904296875 9545.744140625 98.80403137207031 3769.89013671875 98.81623077392578 4811.55712890625 98.84612274169922 3688.1162109375 100.0506591796875 3415.279296875 108.02042388916016 5193.58837890625 111.8959732055664 2805.9619140625 119.04975128173828 43926.13671875 120.10144805908203 7408.31640625 123.0447006225586 98895.9609375 124.01599884033203 3682.9697265625 133.0660858154297 3514.731689453125 134.036865234375 27855.076171875 135.0445556640625 361023.21875 136.0523681640625 559554.0 137.8165740966797 6434.56787109375 137.8286895751953 9341.7158203125 137.86212158203125 4526.71875 137.87643432617188 11514.5576171875 137.912353515625 3960.481689453125 137.92510986328125 6322.53076171875 137.94418334960938 8908.66796875 137.99253845214844 3863.570556640625 138.03929138183594 3731.386474609375 142.93399047851562 3008.31640625 149.05999755859375 10791.4072265625 151.03761291503906 7671.91064453125 151.04217529296875 7909.77978515625 151.07574462890625 449706.09375 156.8679656982422 3713.242919921875 163.63357543945312 3181.118896484375 167.067626953125 4732.34375 172.945556640625 4272.7373046875 177.05465698242188 102081.03125 180.04046630859375 5361.64990234375 198.35479736328125 3689.7763671875 198.40499877929688 6744.28857421875 199.05148315429688 8865.974609375 205.8702850341797 8187.51513671875 205.890625 7101.52099609375 205.91188049316406 5185.56689453125 205.9560089111328 9910.888671875 206.00088500976562 4593.1826171875 206.0084991455078 4526.32177734375 206.02450561523438 3779.758544921875 206.05914306640625 7664.04931640625 206.14710998535156 7662.294921875 207.2047882080078 4914.7763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006675774 PEPMASS=353.100098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_hydroxyPhenyl_PropionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_hydroxyPhenyl_PropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675774 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675774 SCANS=496 85.00453186035156 15332.2626953125 88.35600280761719 3407.7939453125 88.6733627319336 3602.310791015625 88.69522857666016 2929.44287109375 94.2276840209961 3177.296142578125 97.28766632080078 4271.884765625 97.30695343017578 4935.67724609375 97.31436157226562 10191.2998046875 97.33068084716797 5606.1708984375 97.33833312988281 9545.33203125 97.34593200683594 5030.1015625 97.3546142578125 4319.1572265625 97.35856628417969 3738.15380859375 97.37010192871094 10153.751953125 97.39703369140625 7079.1552734375 97.4190902709961 4597.29638671875 97.4296875 5745.193359375 97.44038391113281 3930.91162109375 97.49754333496094 2990.190673828125 97.50188446044922 3859.867431640625 102.47251892089844 3695.75927734375 119.04991912841797 24418.533203125 120.26333618164062 9848.724609375 120.94713592529297 2867.155517578125 121.06604766845703 30689.09375 125.3904800415039 2779.025390625 130.9496612548828 4755.037109375 135.87107849121094 3859.90478515625 135.90524291992188 6481.78564453125 135.91659545898438 7130.94140625 135.94992065429688 5723.02392578125 135.9706268310547 3742.861328125 135.9831085205078 5427.265625 135.99722290039062 7269.7744140625 136.0075225830078 4969.40087890625 136.05548095703125 3717.18310546875 136.07005310058594 5550.43798828125 138.93788146972656 4015.25537109375 140.3809051513672 3263.72998046875 143.00289916992188 3550.407958984375 143.12347412109375 10223.775390625 150.96946716308594 3304.618896484375 152.43785095214844 2761.125244140625 157.0789337158203 5060.4033203125 165.0554962158203 361387.8125 165.8052520751953 3499.541015625 170.77590942382812 2971.654296875 186.9015350341797 6583.734375 186.93968200683594 5554.51708984375 186.9477081298828 7038.7138671875 186.95382690429688 5981.7197265625 186.96324157714844 8820.828125 186.96954345703125 6076.62841796875 186.9784698486328 10567.64453125 186.98533630371094 8358.3037109375 186.99415588378906 13606.712890625 187.00013732910156 9446.5927734375 187.00933837890625 12527.701171875 187.03709411621094 2222740.0 187.06320190429688 9840.25 187.07102966308594 11834.966796875 187.07821655273438 10229.642578125 187.0865936279297 11551.798828125 187.0940704345703 9463.125 187.1015167236328 8104.62158203125 187.11009216308594 9037.80859375 187.1255340576172 8702.4697265625 187.13217163085938 5315.91943359375 187.1409149169922 5415.30126953125 187.1475830078125 4462.81640625 187.18807983398438 3796.552734375 187.1943359375 4310.72265625 191.8883514404297 8979.642578125 198.69154357910156 7053.033203125 199.3540802001953 11434.81640625 202.9956512451172 4730.0478515625 203.0120391845703 8807.4697265625 203.02822875976562 6034.50634765625 203.0523223876953 7711.68505859375 203.1138153076172 6830.8623046875 203.1366424560547 8221.2783203125 203.18362426757812 9306.0888671875 203.2674102783203 8455.4697265625 203.34719848632812 6242.57763671875 207.5485382080078 5584.291015625 213.89186096191406 3889.4501953125 224.99188232421875 2771.06689453125 239.6953125 9215.966796875 246.38079833984375 3047.921875 262.6797180175781 7645.3505859375 275.3548278808594 3418.81298828125 277.83367919921875 3100.1220703125 277.8547058105469 3219.98876953125 279.0240478515625 4008.76318359375 280.0070495605469 5145.14892578125 280.5216369628906 3130.7421875 283.8472900390625 10891.12890625 306.99761962890625 6391.22119140625 307.8734436035156 5111.9287109375 326.09027099609375 3932.089599609375 335.5849914550781 6082.2587890625 335.7560729980469 6585.09326171875 335.8921813964844 4113.03515625 339.9720458984375 5171.66259765625 340.0183410644531 27683.162109375 340.0685119628906 3358.72802734375 343.09326171875 9353.7744140625 353.4233703613281 4832.353515625 355.45867919921875 3512.94091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675775 PEPMASS=353.098755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_hydroxyPhenyl_PropionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_hydroxyPhenyl_PropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675775 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675775 SCANS=648 85.80854797363281 2675.3955078125 88.19688415527344 3672.900634765625 90.40583801269531 3494.806396484375 98.54705810546875 6263.28173828125 98.56697845458984 7859.72119140625 98.57430267333984 11218.193359375 98.58638000488281 9591.974609375 98.6126708984375 7352.00634765625 98.63018798828125 7846.25830078125 98.64382934570312 3553.351318359375 98.65199279785156 7029.423828125 98.65764617919922 4860.2119140625 98.6806869506836 6777.10693359375 98.68728637695312 2792.448974609375 98.70906829833984 4092.538818359375 119.04969787597656 13562.8349609375 119.29266357421875 3557.238037109375 120.21080780029297 2909.754150390625 121.06544494628906 17579.587890625 129.48460388183594 3229.24609375 130.77740478515625 3111.474365234375 137.67010498046875 6699.07373046875 137.68983459472656 7633.7666015625 137.7187957763672 5041.779296875 137.7357177734375 6040.33349609375 137.7478485107422 4245.2529296875 137.76023864746094 7965.90185546875 137.7751922607422 4153.1796875 137.7862548828125 4084.43115234375 137.79714965820312 3681.078857421875 137.80580139160156 3677.585205078125 137.8231201171875 5077.34033203125 137.84629821777344 4271.90673828125 142.97659301757812 3713.7578125 143.0494842529297 4156.67822265625 146.7933807373047 3132.0849609375 165.05484008789062 197065.859375 168.51377868652344 3063.840087890625 187.001708984375 8317.48828125 187.00784301757812 3510.03955078125 187.0364227294922 1213666.625 187.05441284179688 10544.1962890625 191.8096160888672 3765.67529296875 198.4412078857422 5988.01611328125 199.0877685546875 10595.591796875 205.6298828125 7222.87255859375 205.65042114257812 7977.1875 205.6720733642578 4655.541015625 205.6853485107422 2994.2958984375 205.72268676757812 7321.74658203125 205.75408935546875 5675.908203125 205.79824829101562 7600.86181640625 205.82427978515625 7955.90283203125 205.84783935546875 5345.38427734375 205.88377380371094 5676.30712890625 205.9112091064453 5362.47119140625 207.25025939941406 7006.6357421875 239.43023681640625 3119.8212890625 239.58029174804688 3264.677978515625 261.1971130371094 3384.683349609375 262.2991638183594 5942.9599609375 264.0638732910156 3707.5615234375 270.28314208984375 3697.05517578125 273.5925598144531 4325.22900390625 278.8090515136719 4231.58203125 278.891845703125 3047.518310546875 279.4583740234375 3509.909423828125 279.8372497558594 3718.25830078125 280.0598449707031 4727.9052734375 283.8483581542969 10820.4716796875 284.0343017578125 2982.509521484375 301.2420959472656 3253.673095703125 307.71710205078125 3105.09228515625 308.75543212890625 3719.261474609375 327.3238220214844 3249.28076171875 331.4394226074219 3628.662109375 339.6549072265625 4280.5869140625 339.7046203613281 28344.603515625 339.9015197753906 4254.76953125 340.084716796875 6366.9072265625 340.15850830078125 3394.1416015625 340.20989990234375 3482.911376953125 340.2794189453125 5596.82080078125 342.5966491699219 9421.201171875 350.4039001464844 3158.59228515625 352.86566162109375 3245.843505859375 END IONS BEGIN IONS TITLE=CCMSLIB00006675776 PEPMASS=179.071136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_MethoxyPhenyl_propionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=95750.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675776 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675776 SCANS=708 50.602745056152344 4625.0556640625 52.11993408203125 2769.581298828125 55.78977966308594 3088.03173828125 56.55089569091797 3438.513671875 56.621707916259766 2394.857666015625 56.90532684326172 4596.080078125 56.907814025878906 4745.02783203125 56.913551330566406 9962.236328125 56.917930603027344 18660.76171875 56.92348098754883 4768.767578125 56.925621032714844 15558.814453125 56.93114471435547 28728.376953125 56.93771743774414 15289.0400390625 56.94005584716797 13593.7705078125 56.943328857421875 8638.4482421875 56.94576644897461 14554.4560546875 56.950706481933594 12335.2666015625 56.95409393310547 14240.8701171875 56.96067428588867 9066.6787109375 56.96248245239258 9630.822265625 56.96644592285156 8727.3544921875 56.9682502746582 8711.5732421875 56.97276306152344 7447.203125 56.97520446777344 12440.2783203125 56.9797477722168 3834.960693359375 56.98220443725586 11826.3359375 56.98914337158203 12109.31640625 56.99251174926758 4674.13232421875 56.99483871459961 11873.2705078125 57.00151443481445 6816.4287109375 57.0049934387207 5648.6923828125 57.00714111328125 8526.1025390625 57.0140380859375 8093.92138671875 57.017208099365234 4838.58544921875 57.02003479003906 6557.14404296875 57.02668762207031 5094.1611328125 57.03010559082031 3069.91259765625 57.032440185546875 4499.31005859375 57.65740203857422 3303.74072265625 60.11863327026367 2747.49658203125 61.92097854614258 2723.619873046875 64.40233612060547 3148.337890625 65.36579895019531 3044.3349609375 66.39930725097656 2411.862548828125 69.82362365722656 2727.7890625 72.99679565429688 2979.4521484375 73.1028823852539 8778.517578125 73.10543823242188 10173.33984375 73.10984802246094 4801.9482421875 73.11354064941406 6532.58154296875 73.12091827392578 17743.025390625 73.1312026977539 8005.70703125 73.13435363769531 10903.6494140625 73.1395034790039 8137.01171875 73.14331817626953 5451.58251953125 73.14569091796875 6073.74267578125 73.15084075927734 5857.36181640625 73.15596008300781 9017.0439453125 73.16301727294922 8985.072265625 73.16736602783203 4726.1123046875 73.1697769165039 4776.0419921875 73.174072265625 3198.336181640625 73.18024444580078 6807.31982421875 73.18783569335938 9814.150390625 73.19619750976562 4829.228515625 73.20597076416016 6806.3603515625 73.20919799804688 2902.565185546875 73.21421813964844 4436.99658203125 73.23204040527344 4519.43017578125 73.2423095703125 3255.374267578125 73.38777160644531 2944.762939453125 76.97211456298828 4040.895263671875 80.52363586425781 3160.91796875 83.17127990722656 2992.752685546875 84.9843978881836 4088.134033203125 84.99039459228516 7742.85693359375 84.99713134765625 11899.2080078125 85.0031509399414 4373.96875 85.00955963134766 5810.27783203125 88.30441284179688 3562.87451171875 88.73213958740234 3261.55810546875 97.3145523071289 4565.375 97.32154083251953 5890.521484375 97.32743072509766 3716.994384765625 97.34419250488281 9968.37890625 97.35017395019531 12768.673828125 97.35914611816406 5238.49658203125 97.36498260498047 10628.474609375 97.37283325195312 7258.92578125 97.3824462890625 4024.406005859375 97.39634704589844 5746.3115234375 97.40625762939453 7696.7021484375 97.41973876953125 6214.85888671875 97.43434143066406 6084.25537109375 97.4473648071289 7882.65673828125 97.45548248291016 2758.5361328125 97.4605941772461 3754.88818359375 97.4749526977539 7020.7265625 97.49610900878906 3668.364501953125 97.50286102294922 3423.750732421875 97.52297973632812 3044.976318359375 120.26941680908203 8547.0087890625 134.98794555664062 7773.08740234375 135.08145141601562 29143.375 135.9583740234375 7074.7255859375 135.96722412109375 4480.25 135.98292541503906 6272.90625 136.0030975341797 7361.576171875 136.029296875 5265.24951171875 136.0524444580078 6648.57421875 136.07276916503906 4886.13623046875 136.10572814941406 5867.39892578125 136.11888122558594 5111.8603515625 138.9327392578125 4468.21728515625 143.12997436523438 9867.775390625 144.00344848632812 3075.226318359375 166.48654174804688 3308.943359375 167.6175079345703 3311.03125 168.10824584960938 5930.1435546875 171.01255798339844 3482.4248046875 184.26699829101562 3428.69970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675777 PEPMASS=179.070801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_4_MethoxyPhenyl_propionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_MethoxyPhenyl_propionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=95750.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675777 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675777 SCANS=992 50.31367874145508 2763.225830078125 50.86189651489258 2777.7265625 54.15877151489258 3035.988525390625 54.977142333984375 2562.5068359375 55.079307556152344 2821.051025390625 56.68734359741211 2767.876953125 57.43667221069336 2622.851318359375 57.70344543457031 2784.8876953125 57.71135330200195 3073.981201171875 57.7152214050293 4061.69091796875 57.717681884765625 2890.9248046875 57.720184326171875 7443.25439453125 57.7237663269043 11238.8525390625 57.72731399536133 15124.4521484375 57.73045349121094 8473.4384765625 57.733097076416016 11308.6748046875 57.73625946044922 17359.7109375 57.7407112121582 14250.142578125 57.74293899536133 13296.8330078125 57.746986389160156 11809.662109375 57.748779296875 5169.7587890625 57.75201416015625 18678.66015625 57.756717681884766 15249.5673828125 57.7591438293457 16975.748046875 57.762813568115234 8794.23046875 57.764923095703125 6274.40576171875 57.76753234863281 9236.4521484375 57.77054214477539 5709.98388671875 57.77398681640625 10274.13671875 57.7783203125 13390.1015625 57.78406524658203 9010.06640625 57.78714370727539 7590.54296875 57.790374755859375 14607.7099609375 57.79484176635742 6043.7109375 57.79763412475586 4599.77001953125 57.80276107788086 15077.0185546875 57.80817413330078 6732.29248046875 57.81074142456055 4304.93408203125 57.81535339355469 9831.755859375 57.82065963745117 4064.70068359375 57.82368469238281 4448.9814453125 57.8280029296875 7549.015625 57.83356475830078 3997.3046875 57.841007232666016 5654.01708984375 57.8535270690918 4232.96240234375 57.86601638793945 2778.67626953125 58.07204055786133 2753.6142578125 61.34266662597656 3032.368896484375 64.6636962890625 2558.662353515625 65.65510559082031 3374.4736328125 67.22931671142578 2679.028564453125 69.50724029541016 2897.645751953125 70.46743774414062 3921.7138671875 73.88748931884766 3769.502685546875 74.12179565429688 2986.73974609375 74.1275405883789 4543.9912109375 74.13604736328125 3012.752685546875 74.14057159423828 6479.927734375 74.14558410644531 7131.87646484375 74.15442657470703 10467.892578125 74.15816497802734 10099.603515625 74.16290283203125 11638.05078125 74.17127990722656 6527.87548828125 74.17963409423828 11321.90234375 74.18412017822266 11227.4130859375 74.18781280517578 6713.31787109375 74.19219207763672 2906.459228515625 74.19966888427734 12737.6796875 74.20490264892578 4687.3740234375 74.20921325683594 6017.486328125 74.21502685546875 7472.82861328125 74.21818542480469 9336.7314453125 74.23303985595703 8715.2724609375 74.23566436767578 4833.4423828125 74.23979949951172 4308.28955078125 74.25118255615234 9195.3935546875 74.25560760498047 3138.47607421875 74.25914001464844 4857.67626953125 74.2695541381836 6072.37451171875 74.27446746826172 4098.35400390625 74.28800964355469 4765.9599609375 81.80268096923828 3175.9345703125 84.90387725830078 4206.01806640625 84.91585540771484 12994.55859375 84.928466796875 4832.9638671875 85.69436645507812 2986.702392578125 88.17500305175781 3863.301025390625 90.50114440917969 3564.64013671875 96.73629760742188 3078.155029296875 98.70476531982422 3764.593994140625 98.72428894042969 8553.72265625 98.73574829101562 10124.185546875 98.74490356445312 3756.59716796875 98.75015258789062 7193.36083984375 98.75716400146484 9560.751953125 98.7643051147461 5348.666015625 98.78759002685547 8589.7265625 98.81155395507812 3769.923095703125 98.81576538085938 7127.60693359375 98.83878326416016 5219.9892578125 98.84469604492188 4484.8232421875 98.85122680664062 4194.27783203125 98.86126708984375 4476.93115234375 98.86709594726562 4905.0849609375 98.90827178955078 3392.46044921875 98.94453430175781 3121.060302734375 108.04447174072266 3001.8720703125 108.89791870117188 3348.869140625 110.71143341064453 3721.665771484375 120.10968017578125 5486.98681640625 134.9875946044922 5806.71728515625 135.080810546875 27812.431640625 137.8714599609375 3971.967529296875 137.8946075439453 6884.48876953125 137.91859436035156 8894.5419921875 137.9303741455078 4290.6796875 137.9409637451172 5166.62451171875 137.9571533203125 3617.696044921875 137.96524047851562 7364.59375 137.9779510498047 9276.8603515625 137.99172973632812 5084.3662109375 138.03636169433594 4448.06494140625 138.085205078125 4351.14013671875 143.0655059814453 4035.411376953125 143.07769775390625 3614.7607421875 144.3368377685547 3479.88427734375 152.19346618652344 2979.671875 173.1125030517578 4075.775146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675778 PEPMASS=193.050339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_Hydroxy_4_MethoxyCinnamicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_Hydroxy_4_MethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675778 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675778 SCANS=570 50.602149963378906 4049.673583984375 53.5044059753418 3016.313720703125 54.7257080078125 2968.068359375 56.5504150390625 5158.578125 56.86453628540039 4028.159423828125 56.86678695678711 4120.62744140625 56.87060546875 4054.851318359375 56.877708435058594 5031.8076171875 56.88216781616211 6453.78955078125 56.88999557495117 14181.49609375 56.89436721801758 17359.7421875 56.897239685058594 4816.4990234375 56.89916229248047 8072.87353515625 56.9019889831543 25226.189453125 56.90565490722656 22438.041015625 56.91036605834961 10890.572265625 56.91355895996094 19592.951171875 56.919315338134766 12017.4296875 56.92338180541992 5028.7998046875 56.92669677734375 12738.865234375 56.929542541503906 7430.88232421875 56.9343147277832 8642.32421875 56.937965393066406 9834.9189453125 56.943328857421875 7447.8603515625 56.94544982910156 11115.732421875 56.947486877441406 6115.6416015625 56.95038986206055 12237.9140625 56.95775604248047 9813.076171875 56.9629020690918 9865.37109375 56.96857833862305 7536.33642578125 56.96967315673828 7404.833984375 56.97506332397461 6465.4580078125 56.982688903808594 5565.32666015625 56.98798370361328 5461.41259765625 56.99504089355469 4737.52783203125 57.00086212158203 3494.3740234375 60.161895751953125 2723.03857421875 64.22103118896484 2431.719970703125 64.28528594970703 3042.426025390625 66.11766815185547 2564.749755859375 67.06512451171875 3572.717529296875 67.54157257080078 3383.35888671875 73.06723022460938 5958.91552734375 73.0733413696289 12030.0712890625 73.07884979248047 3532.33740234375 73.08433532714844 16821.689453125 73.09136962890625 15878.9169921875 73.09575653076172 6820.2216796875 73.10128021240234 15283.4306640625 73.10828399658203 5546.080078125 73.11479949951172 5437.1923828125 73.1198959350586 6664.03466796875 73.12638854980469 6081.70654296875 73.13232421875 4985.12939453125 73.13636779785156 6031.7939453125 73.14618682861328 7774.2431640625 73.15428924560547 7988.86865234375 73.16401672363281 6096.6416015625 73.17274475097656 4191.41552734375 73.18242645263672 6028.42431640625 73.18628692626953 2623.2197265625 73.19068908691406 4434.04541015625 75.53145599365234 3259.17919921875 78.57597351074219 3080.646728515625 82.37033081054688 3355.735595703125 84.99493408203125 2837.03759765625 85.0005874633789 4842.53515625 85.0059814453125 16850.73828125 85.01151275634766 3947.70556640625 85.02261352539062 3778.0224609375 88.72622680664062 3762.9560546875 95.02642059326172 4974.3505859375 97.2697982788086 4605.3388671875 97.27932739257812 6282.58544921875 97.28330993652344 4180.1689453125 97.29617309570312 7349.64111328125 97.3071060180664 14142.017578125 97.31229400634766 8627.291015625 97.32276916503906 10374.1337890625 97.35054779052734 5393.08740234375 97.36766052246094 5264.984375 97.37570190429688 8772.580078125 97.3907470703125 6098.9609375 97.40339660644531 5758.35498046875 97.41777801513672 4824.88623046875 97.44532775878906 3401.583740234375 107.01069641113281 4184.7548828125 116.80780029296875 3544.951171875 120.26789855957031 8003.4716796875 125.42500305175781 3280.732421875 128.58062744140625 2735.227294921875 130.48500061035156 2688.078125 134.03721618652344 112929.5625 135.88079833984375 4074.9501953125 135.9002685546875 10187.490234375 135.90599060058594 6712.8759765625 135.92501831054688 6558.65966796875 135.9397430419922 3604.407470703125 135.95697021484375 4365.029296875 135.96823120117188 5250.830078125 135.9916229248047 6527.6162109375 135.9998016357422 5144.17578125 136.01451110839844 5215.93115234375 136.04598999023438 4421.30126953125 137.43121337890625 3216.385498046875 138.95265197753906 5179.95751953125 141.37318420410156 2967.593017578125 143.12889099121094 9151.37109375 149.06072998046875 39963.21875 157.0854034423828 5247.9716796875 159.33544921875 2989.59033203125 168.1341094970703 4445.58349609375 170.98513793945312 3342.00537109375 178.02682495117188 279816.09375 191.89572143554688 10406.056640625 197.06443786621094 3049.796630859375 198.71051025390625 8007.61572265625 199.37600708007812 12538.2109375 202.99053955078125 7903.716796875 203.01068115234375 7224.48583984375 203.0250701904297 4821.2109375 203.04502868652344 5681.2919921875 203.08773803710938 7042.7998046875 203.11988830566406 5935.73876953125 203.17230224609375 9122.96484375 203.2017364501953 5718.2275390625 203.25735473632812 6330.54541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675779 PEPMASS=193.04985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_Hydroxy_4_MethoxyCinnamicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_Hydroxy_4_MethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675779 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675779 SCANS=778 50.54655456542969 2583.15185546875 56.01979064941406 2714.590087890625 57.32289123535156 3203.81103515625 57.3255500793457 5976.14404296875 57.3283576965332 4611.78173828125 57.331424713134766 4616.37841796875 57.338008880615234 15609.8115234375 57.345947265625 11237.71875 57.349185943603516 21610.037109375 57.35220718383789 24045.82421875 57.35832595825195 20035.625 57.361087799072266 6912.71484375 57.36375045776367 10924.35546875 57.3671760559082 9335.2744140625 57.37133026123047 15687.8525390625 57.37498474121094 14030.3095703125 57.383914947509766 14474.716796875 57.389678955078125 9745.8662109375 57.393035888671875 4502.7353515625 57.396602630615234 15318.32421875 57.40000915527344 8349.962890625 57.40330123901367 8342.7109375 57.40896987915039 10471.0546875 57.41288757324219 7986.11279296875 57.41617965698242 9807.3955078125 57.420867919921875 6546.4287109375 57.42518615722656 6707.82275390625 57.42898178100586 7091.57666015625 57.43341827392578 3954.256591796875 57.43594741821289 4075.807861328125 57.4414176940918 4315.32958984375 57.445674896240234 3173.51513671875 57.45089340209961 4196.12939453125 58.10098648071289 2578.937255859375 58.877166748046875 3342.818359375 59.17038345336914 2869.89013671875 62.03950500488281 2929.99658203125 62.17015838623047 3631.467529296875 66.01411437988281 2852.943603515625 67.61799621582031 3247.6767578125 68.23892974853516 3106.3134765625 69.93033599853516 2484.865478515625 69.98790740966797 4832.2724609375 73.44140625 3396.5986328125 73.64244842529297 9432.55859375 73.6501235961914 4854.33056640625 73.65721893310547 7778.2548828125 73.66249084472656 18858.041015625 73.66710662841797 4886.12255859375 73.67167663574219 12121.9775390625 73.67430877685547 4914.01513671875 73.67963409423828 5303.2021484375 73.68350219726562 3909.078125 73.68635559082031 5732.17578125 73.69027709960938 7683.10791015625 73.69689178466797 9571.3330078125 73.70389556884766 6393.0478515625 73.7087631225586 8430.826171875 73.7125244140625 3351.444091796875 73.71733856201172 5065.69677734375 73.72169494628906 4471.0888671875 73.72836303710938 9452.845703125 73.73758697509766 4802.3369140625 73.74669647216797 7849.0341796875 73.75003051757812 4955.4384765625 73.75518798828125 5567.71337890625 73.76546478271484 5296.25341796875 73.76896667480469 4233.2421875 73.77386474609375 3497.18798828125 73.7836685180664 4002.976318359375 73.79222869873047 3043.609130859375 82.2796401977539 3583.238525390625 84.94146728515625 3747.01416015625 84.94775390625 17893.1640625 84.95455932617188 3713.67431640625 88.23882293701172 3395.225830078125 89.86725616455078 3182.300048828125 89.8938980102539 4054.564208984375 89.91471862792969 3482.8564453125 94.97720336914062 3045.866943359375 98.06429290771484 11167.3701171875 98.0722427368164 8631.041015625 98.0793228149414 4695.81689453125 98.08421325683594 6636.70361328125 98.09139251708984 6021.408203125 98.10234832763672 5122.54150390625 98.10697174072266 6384.501953125 98.11796569824219 5591.44775390625 98.12747955322266 5960.62255859375 98.13841247558594 5243.61181640625 98.14954376220703 3871.446044921875 98.16738891601562 9129.958984375 98.18746948242188 4282.07421875 98.19527435302734 6513.7578125 98.25198364257812 6201.67041015625 103.36370086669922 3487.411865234375 110.57667541503906 3146.608642578125 111.68513488769531 3375.102294921875 119.48471069335938 3175.5185546875 119.67314147949219 3580.887451171875 120.13385772705078 4024.181640625 120.2230224609375 3152.48046875 123.307373046875 3734.640869140625 124.57820892333984 3285.047607421875 127.28822326660156 4080.196044921875 134.03672790527344 62933.15625 136.95025634765625 3879.705078125 136.96458435058594 6077.6025390625 136.98703002929688 5913.26220703125 137.01290893554688 6644.7900390625 137.02468872070312 4868.43896484375 137.03265380859375 3490.928466796875 137.0640869140625 6185.61962890625 137.07745361328125 6897.916015625 137.11341857910156 3319.521728515625 137.1247100830078 5062.7509765625 137.27578735351562 3293.125244140625 138.9603729248047 2839.58203125 143.07330322265625 3697.29541015625 143.7343292236328 3190.748291015625 145.3140411376953 3239.47314453125 146.9222412109375 9005.1044921875 149.06008911132812 25809.140625 167.93585205078125 3724.04345703125 172.97523498535156 3914.7705078125 172.99758911132812 3855.587158203125 178.02613830566406 179053.8125 182.7377471923828 3810.50927734375 191.8052520751953 3709.240478515625 191.80947875976562 3719.6630859375 191.82977294921875 4734.4130859375 191.9227752685547 3515.50732421875 198.53775024414062 7195.19775390625 199.1973114013672 10508.6064453125 204.5772247314453 7145.61767578125 204.59524536132812 7280.96142578125 204.6228790283203 4781.201171875 204.66140747070312 6979.08740234375 204.6885528564453 6285.7900390625 204.7058563232422 5113.32373046875 204.72463989257812 4088.201904296875 204.7664031982422 7757.357421875 204.8544158935547 6347.3525390625 204.93919372558594 4050.086669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675780 PEPMASS=151.040039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenyl_AceticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675780 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675780 SCANS=455 50.59809494018555 4274.76123046875 50.85591125488281 2812.774658203125 54.2579231262207 2630.53857421875 56.546424865722656 3524.001953125 56.89186096191406 7485.59130859375 56.89520263671875 6270.11376953125 56.901031494140625 8779.984375 56.90398406982422 18322.845703125 56.90739059448242 12782.6044921875 56.910255432128906 8410.5869140625 56.91227722167969 17689.439453125 56.915889739990234 18434.013671875 56.91960906982422 16473.806640625 56.92315673828125 16882.138671875 56.92456817626953 14967.9765625 56.92850112915039 15297.83203125 56.93158721923828 13336.056640625 56.934295654296875 7094.1015625 56.93977737426758 11059.123046875 56.94304275512695 11565.48046875 56.94491958618164 14603.8271484375 56.94822692871094 15318.69140625 56.953277587890625 10419.2109375 56.95595932006836 9080.5908203125 56.96162414550781 7581.294921875 56.9675178527832 11130.61328125 56.970489501953125 9832.08203125 56.97486877441406 4929.1328125 56.97998809814453 10831.8740234375 56.9830207824707 10393.4755859375 56.98785400390625 3229.374267578125 56.992252349853516 8427.474609375 56.99557113647461 8392.00390625 57.000125885009766 3395.153564453125 57.0047607421875 6123.03662109375 57.008079528808594 6440.6142578125 57.01533508300781 2748.402587890625 57.02040100097656 3113.67333984375 57.02972412109375 2632.092529296875 57.773128509521484 2774.0419921875 59.051639556884766 3435.453369140625 62.65509033203125 2492.16259765625 64.18827819824219 3453.0849609375 65.55052185058594 2823.0458984375 68.9192123413086 3137.3564453125 72.05135345458984 3208.33740234375 73.08450317382812 5762.0986328125 73.0888900756836 9645.1162109375 73.09597778320312 10246.8623046875 73.10643005371094 12041.359375 73.11466217041016 14734.916015625 73.1211166381836 8372.3935546875 73.12541198730469 5339.56689453125 73.13607025146484 10996.697265625 73.14282989501953 9805.37890625 73.14895629882812 7858.3720703125 73.15916442871094 9341.6904296875 73.16783142089844 4031.557373046875 73.17672729492188 10951.82421875 73.1810073852539 5539.13330078125 73.1944580078125 10149.7763671875 73.19932556152344 3857.1064453125 73.21296691894531 5958.55712890625 73.23175811767578 3953.596923828125 79.17626190185547 2861.65673828125 82.36592102050781 4193.51220703125 85.00531768798828 16507.533203125 88.35491943359375 4340.8623046875 88.55438995361328 3064.49560546875 90.08878326416016 3121.65234375 96.07491302490234 2609.05126953125 97.29278564453125 4572.20849609375 97.29647064208984 3910.683837890625 97.30512237548828 4171.78662109375 97.308349609375 3986.205078125 97.3153305053711 4963.6767578125 97.3257064819336 8862.0771484375 97.32923126220703 7632.8994140625 97.3377914428711 7356.453125 97.34899139404297 7953.126953125 97.37049865722656 7133.37548828125 97.38033294677734 7425.814453125 97.39139556884766 3479.72119140625 97.3961181640625 3142.541748046875 97.40577697753906 7926.1845703125 97.4269027709961 4071.093017578125 97.43367004394531 9486.05859375 97.4548110961914 5153.72119140625 97.46102905273438 6488.431640625 101.22626495361328 2706.115234375 102.19427490234375 2634.7060546875 102.72937774658203 2844.11083984375 104.55973052978516 3080.457275390625 105.11457824707031 2984.444091796875 117.96194458007812 2772.107421875 120.25950622558594 8134.9970703125 125.94434356689453 3106.755126953125 135.90447998046875 3649.7802734375 135.931396484375 6862.84814453125 135.9515838623047 5833.4814453125 135.97731018066406 7423.0966796875 135.99526977539062 6511.51220703125 136.0149688720703 5618.40478515625 136.0566864013672 4397.9072265625 136.10113525390625 4026.521728515625 136.70249938964844 3677.889404296875 143.11874389648438 7251.2529296875 155.72177124023438 3018.33056640625 156.552490234375 3214.142822265625 158.857177734375 3037.7861328125 163.8946990966797 3452.548828125 END IONS BEGIN IONS TITLE=CCMSLIB00006675781 PEPMASS=151.03952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenyl_AceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675781 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675781 SCANS=575 50.18878936767578 3144.994140625 52.246437072753906 2882.055908203125 53.27324295043945 3535.126953125 55.16716384887695 2792.440673828125 55.32421875 2728.29736328125 57.05217742919922 10215.904296875 57.05507278442383 12822.4052734375 57.058265686035156 4876.02783203125 57.06486892700195 23263.650390625 57.06730270385742 23689.6953125 57.07035446166992 6807.859375 57.07231140136719 3279.973876953125 57.075340270996094 14538.1943359375 57.078067779541016 10858.142578125 57.08450698852539 17917.400390625 57.08811569213867 25660.68359375 57.09273910522461 9663.03515625 57.094520568847656 2966.3271484375 57.098480224609375 11699.4375 57.10131072998047 11078.94140625 57.10424041748047 8206.5693359375 57.109283447265625 13690.626953125 57.11335754394531 6299.28564453125 57.120849609375 13789.4033203125 57.1260871887207 7316.1962890625 57.12900924682617 6179.8623046875 57.13310623168945 12268.90234375 57.136383056640625 5961.89599609375 57.13911056518555 5229.53076171875 57.141788482666016 4440.06591796875 57.145347595214844 9346.046875 57.14876174926758 6119.07568359375 57.151546478271484 5938.0029296875 57.15401077270508 6889.7998046875 57.157623291015625 6462.3271484375 57.17071533203125 4699.68310546875 64.20027160644531 3118.539794921875 64.80340576171875 2576.971923828125 69.22743225097656 2680.661376953125 69.32100677490234 3488.628662109375 70.54896545410156 3274.50244140625 70.96150207519531 3614.02392578125 71.80252075195312 2972.551025390625 73.25946044921875 3552.6259765625 73.27747344970703 5221.2080078125 73.281494140625 5285.10302734375 73.29122924804688 5571.142578125 73.29512023925781 14824.5654296875 73.29963684082031 10545.109375 73.30619049072266 8438.552734375 73.31361389160156 10905.2734375 73.32108306884766 14641.216796875 73.3255615234375 11581.2998046875 73.33173370361328 8903.6552734375 73.33943176269531 9756.244140625 73.34516906738281 3357.085693359375 73.34754943847656 3855.457275390625 73.35038757324219 2816.257080078125 73.35811614990234 10706.83203125 73.37286376953125 6711.96875 73.37672424316406 7777.2451171875 73.38582611083984 4504.517578125 73.39083099365234 5784.55224609375 73.39559173583984 5412.20166015625 73.40868377685547 5900.8623046875 73.41389465332031 4132.54150390625 73.44568634033203 3791.174072265625 77.03929901123047 4070.261474609375 78.92938995361328 2794.24609375 84.93539428710938 2988.6962890625 84.96961975097656 4936.818359375 84.97654724121094 12492.9169921875 84.98480987548828 4034.507080078125 85.19173431396484 3006.40478515625 89.08236694335938 3801.108642578125 93.03414154052734 18337.67578125 97.57459259033203 6838.62451171875 97.58088684082031 10281.04296875 97.59021759033203 5544.208984375 97.60382843017578 7195.67822265625 97.60721588134766 7380.10498046875 97.61431121826172 8395.9033203125 97.62142944335938 5359.71044921875 97.62921905517578 8030.564453125 97.64107513427734 7952.6044921875 97.650390625 4806.56787109375 97.67122650146484 10596.501953125 97.68609619140625 4093.315673828125 97.6934585571289 5346.73583984375 97.70005798339844 6635.4365234375 97.71438598632812 4349.88623046875 97.72193145751953 3727.0341796875 97.728515625 5457.9033203125 97.75662994384766 3682.7177734375 100.58081817626953 2702.25146484375 107.04998779296875 78145.6484375 118.59957122802734 3058.461181640625 118.61158752441406 3595.564697265625 120.21636962890625 11025.2138671875 120.82646942138672 3250.058349609375 121.02955627441406 8188.970703125 121.98171997070312 2868.255859375 136.2775421142578 6676.416015625 136.29005432128906 5788.07958984375 136.2994384765625 5199.40478515625 136.32276916503906 8828.8740234375 136.35452270507812 5067.39794921875 136.36495971679688 5613.080078125 136.38040161132812 8627.4306640625 136.39385986328125 3194.905029296875 136.42713928222656 6432.916015625 136.44308471679688 3098.522705078125 136.4496307373047 3244.224365234375 139.24288940429688 3421.2978515625 143.06707763671875 9919.580078125 157.0169677734375 4187.09375 END IONS BEGIN IONS TITLE=CCMSLIB00006675782 PEPMASS=325.067749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenyl_AceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675782 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675782 SCANS=582 82.5319595336914 2935.424072265625 84.97347259521484 7468.96435546875 84.98018646240234 12844.2626953125 89.09314727783203 4006.80224609375 90.60887145996094 2987.034912109375 94.98573303222656 4041.684814453125 96.04361724853516 3649.63525390625 97.57144165039062 4104.41748046875 97.5762710571289 6092.64697265625 97.58564758300781 5411.16455078125 97.59197998046875 4651.60595703125 97.59990692138672 12099.361328125 97.61225891113281 9697.7353515625 97.62617492675781 4255.78369140625 97.64107513427734 6493.7451171875 97.65221405029297 5714.51513671875 97.66844940185547 7571.92138671875 97.67884063720703 3719.59912109375 97.70165252685547 4913.97998046875 97.71487426757812 3466.11376953125 97.71807861328125 3823.223388671875 97.73246765136719 5730.78515625 97.74308013916016 3086.740966796875 116.65858459472656 3246.74462890625 120.21649169921875 9928.8427734375 136.29112243652344 3354.41552734375 136.30384826660156 3243.619384765625 136.31671142578125 7909.41357421875 136.32923889160156 5098.38037109375 136.34999084472656 4053.32275390625 136.36297607421875 7511.3955078125 136.37286376953125 5656.2236328125 136.3976593017578 5163.4912109375 136.41160583496094 7941.33154296875 136.4283905029297 6115.84375 136.4485626220703 4055.749755859375 136.47071838378906 3829.76220703125 139.027099609375 3471.8642578125 143.0677947998047 10127.2265625 157.01646423339844 2944.555419921875 168.00360107421875 4346.19287109375 170.90379333496094 4091.40673828125 173.02113342285156 12464.7119140625 191.8141632080078 8398.1513671875 198.65757751464844 5470.2724609375 199.31654357910156 10522.9306640625 203.60838317871094 7017.7978515625 203.64744567871094 5026.2421875 203.69378662109375 10531.853515625 203.75502014160156 4022.46826171875 203.78880310058594 9783.7119140625 203.81370544433594 6395.470703125 203.8436279296875 3970.400390625 203.8765869140625 6343.7685546875 203.89801025390625 6152.56884765625 207.4111785888672 6127.04052734375 226.28921508789062 2869.037353515625 239.60055541992188 9629.4814453125 247.260009765625 3124.52685546875 262.5060729980469 8808.9140625 271.6734313964844 2990.400390625 273.5978698730469 5708.18505859375 277.4380187988281 2968.848388671875 277.4604187011719 2958.416748046875 278.21331787109375 3380.0341796875 278.3148498535156 4300.23779296875 279.663330078125 4424.552734375 283.75897216796875 3199.365966796875 283.8476867675781 10645.0673828125 307.7541198730469 5534.1005859375 336.5618591308594 3536.913330078125 336.6346740722656 4032.978515625 336.7037048339844 5994.26611328125 336.8169860839844 3784.788330078125 336.9150695800781 4392.10986328125 339.86370849609375 6994.015625 339.92205810546875 30387.578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675783 PEPMASS=151.040375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675783 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675783 SCANS=362 57.10403823852539 4508.3798828125 57.10567855834961 3699.330322265625 57.11692810058594 7445.81787109375 57.118167877197266 7127.79736328125 57.12075424194336 4086.47900390625 57.126304626464844 3627.217041015625 57.130794525146484 4529.49755859375 57.134254455566406 6839.912109375 57.13968276977539 3260.89013671875 57.14827346801758 4931.4521484375 57.1523551940918 4479.17333984375 57.160491943359375 3804.144287109375 57.1707878112793 3362.716796875 57.173282623291016 2833.837646484375 57.18330764770508 3975.26708984375 57.1960563659668 3226.78564453125 66.90138244628906 2989.5390625 67.22433471679688 2814.963623046875 68.08130645751953 2914.033447265625 73.36151123046875 6327.00439453125 73.37971496582031 4447.576171875 73.38391876220703 5159.63330078125 73.40322875976562 3855.219970703125 73.41069793701172 3199.249267578125 73.4439697265625 3494.35595703125 73.4609146118164 3338.370849609375 76.44815826416016 3167.72412109375 77.03978729248047 5413.478515625 81.03582763671875 5484.66650390625 83.05107879638672 6532.6064453125 84.0229263305664 3332.80029296875 84.99712371826172 5278.626953125 86.59021759033203 2946.605224609375 89.30648803710938 3211.947265625 93.03512573242188 27672.416015625 97.69190216064453 5238.0009765625 97.72625732421875 3325.59912109375 107.0506591796875 86515.53125 109.02901458740234 4423.76904296875 111.55767822265625 3298.117431640625 120.14315032958984 4898.54345703125 121.02992248535156 19488.94140625 136.39056396484375 2935.186279296875 136.39791870117188 3430.365478515625 136.44158935546875 3786.158203125 147.52003479003906 3104.440185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675784 PEPMASS=303.087708 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675784 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675784 SCANS=356 73.36871337890625 4133.21044921875 73.38029479980469 5641.36083984375 73.39867401123047 5042.83935546875 73.41612243652344 3770.5458984375 73.44229125976562 3182.255615234375 73.44962310791016 3008.98193359375 73.63762664794922 3061.72998046875 81.57689666748047 3456.252685546875 84.99662017822266 6095.4443359375 87.66922760009766 3391.95703125 89.75031280517578 3933.265380859375 97.6739501953125 4201.72998046875 97.72093963623047 3069.388427734375 97.81134796142578 3060.869873046875 100.43627166748047 3047.54833984375 102.37247467041016 3325.81005859375 107.05078887939453 28632.03515625 108.74776458740234 2726.788330078125 111.06240844726562 3137.78466796875 120.14149475097656 4143.19580078125 136.42605590820312 3506.943115234375 136.47337341308594 6303.2841796875 136.5112762451172 3327.10107421875 136.55406188964844 4102.951171875 145.68862915039062 3306.88623046875 151.04071044921875 39295.828125 170.7384490966797 3487.50439453125 188.4502410888672 3204.80029296875 191.69383239746094 6148.2353515625 195.5491180419922 3095.16259765625 198.39906311035156 3742.25732421875 199.11099243164062 5847.80908203125 203.7472381591797 3620.383056640625 203.78419494628906 4564.09619140625 203.86587524414062 5519.73876953125 203.92904663085938 6872.64794921875 204.0144805908203 4130.71240234375 228.31004333496094 4601.1171875 235.5990447998047 2950.282470703125 236.02865600585938 3005.86328125 239.45237731933594 5607.11669921875 261.2009582519531 5199.6474609375 269.582763671875 2889.926025390625 276.286376953125 3422.7431640625 282.26373291015625 3501.84765625 283.8433532714844 8523.2080078125 307.5593566894531 5075.77587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006675785 PEPMASS=325.069519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675785 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675785 SCANS=372 76.64423370361328 3359.656982421875 85.00605010986328 4244.3525390625 87.55025482177734 2965.224853515625 91.20132446289062 3015.4091796875 92.41846466064453 3468.767333984375 97.65547943115234 4206.53564453125 97.66998291015625 3245.05029296875 97.68375396728516 3877.151611328125 97.70610046386719 3271.80908203125 106.04217529296875 8167.1328125 107.050537109375 22876.341796875 107.92525482177734 2874.38720703125 116.78748321533203 3857.21435546875 116.87971496582031 3001.970947265625 120.13982391357422 3954.75732421875 128.76414489746094 3455.37744140625 136.41099548339844 3163.108642578125 136.45877075195312 3246.96142578125 136.53936767578125 3510.525634765625 141.74911499023438 3392.427978515625 151.04014587402344 34332.80078125 172.94955444335938 4029.041748046875 172.96006774902344 3334.493896484375 172.97059631347656 5586.919921875 172.9757843017578 5678.8203125 172.98602294921875 5232.7080078125 172.99632263183594 6250.2841796875 173.0222930908203 1476053.125 173.04612731933594 4944.74462890625 173.05224609375 7099.9267578125 173.07986450195312 5045.1787109375 173.0858612060547 3878.16748046875 191.03221130371094 4972.90869140625 191.6922149658203 6632.8212890625 203.8466339111328 4509.25634765625 203.90939331054688 5280.3720703125 203.9385528564453 5772.6611328125 204.07357788085938 3946.9677734375 204.1661834716797 3507.124755859375 206.38731384277344 4005.047607421875 218.10166931152344 3296.82421875 230.46437072753906 3429.488525390625 239.44720458984375 4799.6875 244.23561096191406 2807.249267578125 250.70321655273438 3270.698974609375 261.209228515625 4875.36376953125 270.3393249511719 3350.87109375 272.6770324707031 3393.89501953125 281.0799255371094 28505.205078125 283.8470458984375 7202.46728515625 297.91937255859375 3160.219482421875 298.0423889160156 3660.16650390625 307.56011962890625 6043.0517578125 307.7528076171875 3133.184326171875 320.31634521484375 3297.337158203125 328.4769287109375 3207.295166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675786 PEPMASS=151.040466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675786 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675786 SCANS=397 51.717979431152344 2638.3642578125 51.725948333740234 3109.239013671875 55.06839370727539 3465.54833984375 55.080204010009766 3440.24169921875 55.09275817871094 5529.60205078125 55.0953483581543 3709.605224609375 55.10338592529297 6168.87109375 55.11168670654297 6912.7607421875 55.118186950683594 7758.95166015625 55.13154602050781 3463.866943359375 55.13425064086914 4153.5068359375 55.143035888671875 3994.74365234375 55.146968841552734 3935.18505859375 55.1529541015625 5286.93701171875 55.16020584106445 3993.987548828125 55.17211151123047 4120.498046875 56.559356689453125 2835.345458984375 66.06768035888672 3903.6484375 66.55182647705078 3251.938232421875 70.75770568847656 2752.403076171875 70.76138305664062 4477.92333984375 70.77445220947266 6097.21044921875 70.7799072265625 5841.18115234375 70.787353515625 4072.822265625 70.81523895263672 4072.97265625 70.82621002197266 3088.115234375 70.85209655761719 3075.563232421875 76.44143676757812 3072.361572265625 76.87010955810547 2869.993896484375 77.04024505615234 9353.2841796875 79.84183502197266 3236.846923828125 81.03462982177734 3901.580810546875 83.05057525634766 5137.07177734375 85.1572036743164 4691.73681640625 88.28022003173828 4847.6083984375 88.40601348876953 2799.469482421875 93.03504943847656 33561.796875 93.57887268066406 3695.318603515625 93.83930206298828 2983.115478515625 94.22796630859375 5154.966796875 94.23957824707031 5197.740234375 94.2801284790039 4771.90869140625 94.3544692993164 3288.021240234375 105.63202667236328 3358.017822265625 107.05067443847656 121491.328125 107.5525894165039 2947.084716796875 109.0296401977539 3502.093505859375 110.07986450195312 2864.3232421875 112.68976593017578 3283.661376953125 121.0299301147461 23086.447265625 121.60063171386719 2820.037353515625 131.59506225585938 4285.115234375 131.60739135742188 3320.79443359375 131.68179321289062 3018.193603515625 135.76547241210938 3235.49267578125 137.92047119140625 2946.026611328125 151.03358459472656 4235.30517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675787 PEPMASS=303.087524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675787 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675787 SCANS=438 70.72467041015625 5512.693359375 70.73881530761719 3403.399658203125 70.74284362792969 4076.466552734375 70.76375579833984 7937.93798828125 70.78192138671875 4373.6884765625 70.81465911865234 3655.18017578125 74.18031311035156 2970.775634765625 79.02206420898438 3710.306396484375 80.92372131347656 3053.91748046875 85.1246566772461 3328.456298828125 85.14664459228516 7257.08935546875 94.18402862548828 4275.24267578125 94.20143127441406 4308.71044921875 94.23693084716797 5079.7275390625 94.29078674316406 3816.576416015625 96.75230407714844 4375.0693359375 99.06729125976562 3297.58642578125 100.8177490234375 3378.1787109375 104.7530288696289 3586.793701171875 105.00890350341797 3964.027587890625 112.26483917236328 2969.387939453125 112.86276245117188 4086.941162109375 113.02146911621094 3823.336181640625 113.25739288330078 3480.623046875 121.76371765136719 3888.37060546875 123.02190399169922 3100.247802734375 130.71507263183594 3393.62841796875 142.33834838867188 3444.86962890625 148.96688842773438 3362.81884765625 149.3929443359375 3505.985595703125 150.92425537109375 3552.6865234375 152.07264709472656 3688.64794921875 152.43045043945312 3707.87548828125 152.6969451904297 3566.984619140625 152.7168731689453 3790.337890625 152.98646545410156 4838.73828125 153.00851440429688 3333.1640625 153.3343963623047 4054.96044921875 153.70745849609375 4051.03076171875 153.99334716796875 3503.632568359375 154.8133087158203 3905.31396484375 154.84988403320312 3155.8837890625 154.9164581298828 3735.01513671875 155.23406982421875 4225.04931640625 155.903564453125 5002.369140625 155.91592407226562 4241.21142578125 156.83641052246094 4063.553466796875 163.736083984375 3651.648681640625 164.17208862304688 3962.183837890625 196.4779510498047 5277.97509765625 196.49484252929688 5945.59912109375 196.53216552734375 4692.53125 196.57493591308594 3877.509765625 196.62582397460938 3536.639404296875 196.70840454101562 4235.3583984375 198.9205322265625 4088.030517578125 199.70994567871094 5807.9423828125 200.29454040527344 4505.30078125 222.03602600097656 3213.38525390625 222.86830139160156 4919.71240234375 229.60140991210938 3459.43212890625 237.88919067382812 3495.963623046875 257.92547607421875 4172.474609375 261.855712890625 6365.83935546875 283.74493408203125 3509.355224609375 283.84466552734375 13347.1201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006675788 PEPMASS=325.069489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_HydroxyPhenylAceticAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675788 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675788 SCANS=407 82.88346862792969 3255.28662109375 83.96482849121094 3035.9033203125 85.15419006347656 5901.63134765625 94.20082092285156 4211.5830078125 94.287353515625 4098.48486328125 106.0429458618164 6795.97705078125 107.051025390625 17403.779296875 131.6746826171875 4368.4296875 139.50909423828125 4221.99560546875 147.85794067382812 3727.673583984375 148.08831787109375 3916.527099609375 151.04054260253906 29572.90234375 151.51925659179688 4096.267578125 151.95469665527344 4178.7431640625 153.57176208496094 4047.90185546875 156.32025146484375 3278.089599609375 158.14157104492188 3181.023681640625 158.57815551757812 3370.3701171875 160.51422119140625 3955.692138671875 161.34597778320312 3629.08349609375 164.88211059570312 3517.081787109375 164.93038940429688 3921.396728515625 166.7208251953125 3800.165771484375 169.63015747070312 4237.92626953125 170.3006591796875 3475.56201171875 172.00721740722656 4900.18310546875 172.04742431640625 4084.081298828125 172.0651397705078 3726.802001953125 172.30030822753906 4533.6611328125 172.31044006347656 3272.76220703125 172.34466552734375 9458.1962890625 172.3741455078125 10718.7646484375 172.40623474121094 4121.16552734375 172.97254943847656 8078.49853515625 172.98516845703125 8083.94189453125 173.02259826660156 1227062.625 173.04058837890625 18786.3984375 173.05392456054688 10007.5537109375 173.0670166015625 12734.462890625 173.08078002929688 10244.708984375 173.66580200195312 8676.7958984375 173.6954803466797 13988.390625 174.0098876953125 5257.70654296875 174.0270538330078 6253.9755859375 179.2591094970703 4338.6650390625 179.7464141845703 4465.21875 196.57882690429688 4948.607421875 196.6667938232422 4285.94677734375 196.6841583251953 5623.27587890625 196.73455810546875 6264.66259765625 196.8936309814453 4508.37939453125 199.71005249023438 5244.77197265625 210.8889617919922 3705.479248046875 250.67117309570312 4118.8212890625 261.8604736328125 6127.77880859375 281.0803527832031 24942.73828125 282.7964172363281 4349.3310546875 283.84478759765625 9918.3681640625 289.6475830078125 4138.46533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675789 PEPMASS=192.066193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_MethylHippuricAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675789 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675789 SCANS=539 54.70571517944336 4009.126708984375 55.30405044555664 4735.40380859375 56.923194885253906 6312.65771484375 56.92779541015625 8276.5400390625 56.93136215209961 6440.7158203125 56.935707092285156 10746.9873046875 56.94123840332031 18691.8671875 56.945945739746094 17331.48046875 56.952213287353516 32977.66796875 56.95680618286133 25025.0625 56.965396881103516 17519.234375 56.969661712646484 22971.115234375 56.97269058227539 17923.396484375 56.97706985473633 17276.55859375 56.97942352294922 6996.55419921875 56.98414993286133 17636.22265625 56.98918914794922 9411.1494140625 56.9918212890625 8633.91015625 56.99657440185547 19720.521484375 57.00675582885742 5715.47509765625 57.0095329284668 15134.4775390625 57.01481246948242 6613.1845703125 57.0180778503418 6683.14404296875 57.02355194091797 11348.8896484375 57.02738571166992 6580.2060546875 57.03057098388672 5620.85693359375 57.03642272949219 8351.4765625 57.03981399536133 7596.29638671875 57.04262161254883 6473.0166015625 57.048458099365234 7224.2890625 57.06114959716797 5457.7978515625 57.0651969909668 5006.388671875 57.074073791503906 5008.88427734375 58.87749099731445 3943.592041015625 64.16421508789062 3973.068603515625 68.97785949707031 3763.22509765625 69.04904174804688 4317.24267578125 73.1250991821289 7009.88818359375 73.13260650634766 11504.0263671875 73.13877868652344 8535.595703125 73.15025329589844 22787.029296875 73.15746307373047 11285.37890625 73.16214752197266 9277.388671875 73.16802978515625 18930.765625 73.17276000976562 15603.794921875 73.1786117553711 4200.35693359375 73.1838150024414 12769.6015625 73.1885986328125 9646.216796875 73.19690704345703 9392.490234375 73.20626068115234 5316.77734375 73.20992279052734 8835.0478515625 73.21589660644531 12620.009765625 73.22838592529297 6335.03125 73.23407745361328 9319.0322265625 73.25250244140625 7619.67236328125 73.25767517089844 3692.088623046875 74.70555877685547 3656.214599609375 79.97608184814453 3889.1162109375 84.98908996582031 4878.22265625 84.99219512939453 5473.263671875 85.00045013427734 16367.34375 85.00827026367188 8841.880859375 88.3030776977539 6512.46044921875 88.43585205078125 4047.53369140625 88.44007110595703 4287.73095703125 88.56121063232422 5922.10888671875 88.6192398071289 4413.87060546875 88.65558624267578 4962.638671875 91.05554962158203 201160.09375 97.3487777709961 4355.689453125 97.35951232910156 5962.91552734375 97.36872863769531 4260.94140625 97.38390350341797 18385.767578125 97.39876556396484 6609.8388671875 97.4038314819336 8043.58349609375 97.41118621826172 16039.419921875 97.42433166503906 3889.282958984375 97.43482208251953 12858.2470703125 97.44295501708984 8885.3623046875 97.45689392089844 8311.533203125 97.4843521118164 7374.54248046875 97.49115753173828 5736.35693359375 97.5120620727539 8760.638671875 97.56849670410156 4998.8896484375 102.0879135131836 3882.871826171875 116.0507583618164 27261.42578125 127.6446762084961 4213.482421875 132.74400329589844 4114.9111328125 135.7774658203125 4154.61572265625 136.00172424316406 9332.2958984375 136.00936889648438 6889.10498046875 136.0218963623047 6151.88671875 136.04928588867188 12376.822265625 136.08282470703125 11787.72265625 136.09986877441406 4792.55126953125 136.11351013183594 5726.84765625 136.13009643554688 7688.0205078125 141.119140625 4163.88330078125 143.25621032714844 6349.7265625 143.28073120117188 4826.77783203125 146.061279296875 131750.109375 147.7476806640625 8695.10546875 147.7523651123047 7200.65234375 147.79110717773438 11449.263671875 147.795654296875 6815.6318359375 147.81805419921875 11843.546875 147.8229217529297 6392.0107421875 147.83456420898438 12085.279296875 147.83888244628906 7082.0771484375 147.86717224121094 11191.04296875 147.87220764160156 14158.638671875 147.87744140625 10280.765625 147.91065979003906 16289.37109375 147.9156951904297 16008.4794921875 147.92138671875 21268.626953125 147.9261932373047 15664.8447265625 147.9319305419922 12840.5068359375 147.93759155273438 20265.009765625 147.9429473876953 17102.8125 147.94845581054688 20492.515625 147.95375061035156 19333.640625 147.9593505859375 19659.78515625 147.96487426757812 27615.814453125 147.96990966796875 21089.0078125 147.97564697265625 22842.556640625 147.98123168945312 32123.6640625 147.98599243164062 21236.322265625 147.99208068847656 33462.8203125 147.9975128173828 34040.3203125 148.0026092529297 32280.8203125 148.00833129882812 36274.5703125 148.01376342773438 42918.8828125 148.0191192626953 40461.203125 148.02455139160156 46609.45703125 148.0301971435547 55839.63671875 148.03530883789062 50050.5 148.04103088378906 67423.859375 148.0463409423828 59579.1640625 148.0519256591797 80138.7109375 148.0570526123047 58926.15234375 148.07666015625 11838871.0 148.0953369140625 56905.79296875 148.10076904296875 63660.01171875 148.10647583007812 78283.859375 148.11143493652344 58193.44921875 148.1172637939453 62392.87109375 148.1225128173828 48694.33203125 148.12803649902344 44796.125 148.1336212158203 47423.19921875 148.13885498046875 37913.34375 148.14456176757812 36284.578125 148.14984130859375 37744.25390625 148.15518188476562 27901.54296875 148.1607666015625 28337.626953125 148.1663055419922 31878.310546875 148.17153930664062 24024.25 148.1771240234375 25472.681640625 148.1827392578125 26264.939453125 148.187744140625 18742.20703125 148.19358825683594 22476.025390625 148.1990509033203 22271.18359375 148.20411682128906 16857.685546875 148.2100830078125 20076.078125 148.21499633789062 16486.6484375 148.22097778320312 19780.921875 148.22608947753906 15686.4453125 148.23184204101562 14272.6455078125 148.23707580566406 18545.478515625 148.2424774169922 13136.6513671875 148.25375366210938 17115.373046875 148.2586669921875 10323.93359375 148.37936401367188 10916.3896484375 148.38368225097656 4882.31201171875 162.05618286132812 12885.10546875 173.34188842773438 6776.40087890625 174.0559539794922 72483.1953125 191.98880004882812 6837.00390625 191.99681091308594 6925.787109375 192.00485229492188 8652.7216796875 192.01263427734375 7432.0390625 192.01963806152344 8389.755859375 192.02903747558594 10850.9677734375 192.03599548339844 10983.8896484375 192.06629943847656 2264475.5 192.09471130371094 5804.4072265625 192.10096740722656 9821.9365234375 192.1096649169922 11394.87890625 192.1150360107422 9085.400390625 192.12501525878906 8049.7841796875 192.1326141357422 6885.56689453125 192.1414794921875 6713.7451171875 198.6824951171875 8108.337890625 199.3487091064453 14240.9892578125 203.14959716796875 7442.08984375 203.18576049804688 5372.39697265625 203.2025604248047 6097.09521484375 203.23458862304688 14672.1240234375 203.2637176513672 9258.685546875 203.2865447998047 9708.8447265625 203.3404083251953 13142.3076171875 203.371826171875 8974.4853515625 203.423583984375 7932.03466796875 203.46298217773438 4461.52490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675790 PEPMASS=407.12146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_MethylHippuricAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675790 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675790 SCANS=542 118.1949691772461 2975.917724609375 120.37356567382812 6958.275390625 134.39697265625 3109.122314453125 135.0604248046875 3241.823974609375 135.98252868652344 2866.8212890625 135.9894256591797 4797.6376953125 136.0222930908203 5946.5234375 136.0347137451172 9048.4736328125 136.06765747070312 8504.5556640625 136.0823211669922 3780.010498046875 136.1278533935547 5475.94189453125 136.14230346679688 4610.24267578125 136.18399047851562 2759.19873046875 143.25450134277344 9743.9052734375 148.076904296875 23542.98828125 148.22239685058594 3486.489013671875 149.71609497070312 3298.38134765625 157.2212677001953 3761.68408203125 162.56272888183594 3257.438720703125 168.1240234375 6717.3173828125 168.15863037109375 3596.14599609375 170.8748016357422 2853.490478515625 192.06588745117188 309938.875 195.74948120117188 2883.616943359375 198.6846923828125 6076.14404296875 199.34764099121094 9977.83984375 203.1954345703125 7946.1611328125 203.21237182617188 6060.82177734375 203.2552947998047 7133.7998046875 203.2916717529297 7316.3095703125 203.3119659423828 4361.51513671875 203.32505798339844 3848.259033203125 203.35333251953125 5510.63427734375 203.37574768066406 7360.8017578125 203.3980255126953 3749.647216796875 203.43658447265625 4216.892578125 203.4590301513672 5423.60205078125 203.47647094726562 3723.837158203125 203.54742431640625 3433.943603515625 207.56103515625 5939.068359375 235.7981414794922 3450.0693359375 239.91493225097656 7941.48046875 242.68023681640625 3186.198486328125 246.42222595214844 3599.945556640625 250.3092498779297 3060.82080078125 262.5777282714844 3047.179443359375 262.6929016113281 5724.87451171875 278.4512939453125 3526.74658203125 279.5153503417969 4058.021728515625 279.8471984863281 4199.45458984375 280.1631774902344 3222.296875 283.8462829589844 11321.23046875 307.13226318359375 3158.54736328125 308.15728759765625 6184.1904296875 312.68597412109375 3510.71728515625 336.01763916015625 3640.7255859375 336.06134033203125 6721.1005859375 336.2242736816406 3432.761474609375 339.9893798828125 29363.115234375 343.1128845214844 9227.8369140625 348.96160888671875 4419.76953125 353.75494384765625 4898.43896484375 378.64569091796875 3012.59375 384.2152404785156 3185.001708984375 390.0235290527344 3563.592041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675791 PEPMASS=192.065781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675791 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675791 SCANS=716 55.95025634765625 3015.08203125 56.777915954589844 2936.828857421875 57.80308151245117 6225.98779296875 57.808624267578125 8081.87060546875 57.812721252441406 11065.2314453125 57.81571960449219 20498.541015625 57.81877517700195 5134.98291015625 57.8215446472168 16434.853515625 57.82859420776367 20928.736328125 57.83428192138672 14965.6962890625 57.83858108520508 19515.5234375 57.84245300292969 11645.3720703125 57.844581604003906 11834.2099609375 57.84742736816406 6831.73291015625 57.85282897949219 13241.189453125 57.85610580444336 5329.48828125 57.8573112487793 4927.173828125 57.86024475097656 7525.47509765625 57.86407470703125 15083.68359375 57.87297821044922 7603.45556640625 57.875789642333984 13210.826171875 57.87923812866211 9053.8759765625 57.883697509765625 4786.98486328125 57.88533401489258 3524.967041015625 57.88823699951172 10372.52734375 57.89224624633789 8035.49365234375 57.896732330322266 5808.23095703125 57.90079116821289 8040.02099609375 57.905025482177734 6739.046875 57.9095344543457 4207.037109375 57.91765594482422 5654.72314453125 57.94292068481445 3285.56005859375 58.062828063964844 2501.26123046875 58.06464767456055 2636.089111328125 63.1906852722168 2886.798828125 65.32292175292969 3592.197509765625 66.7038803100586 2750.4267578125 67.18802642822266 3136.72900390625 70.59296417236328 2764.29443359375 70.59427642822266 2667.31103515625 70.6601791381836 3311.46435546875 70.67988586425781 3996.890869140625 70.68128967285156 3994.270263671875 70.69683837890625 3286.267333984375 73.65919494628906 3025.6025390625 74.23705291748047 4451.26708984375 74.24949645996094 3801.34619140625 74.25545501708984 10318.67578125 74.25984954833984 5111.53515625 74.2633056640625 6448.18359375 74.26688385009766 8091.9736328125 74.27455139160156 15472.7138671875 74.28368377685547 10396.626953125 74.28958129882812 13722.41796875 74.2939682006836 7491.19091796875 74.30899810791016 10824.00390625 74.31478118896484 4273.25732421875 74.32032012939453 7185.78515625 74.32793426513672 11563.103515625 74.33399200439453 2917.542236328125 74.33888244628906 5941.00927734375 74.34248352050781 4082.03515625 74.3485336303711 6508.09130859375 74.36078643798828 5131.4443359375 74.36663055419922 5780.91455078125 74.3848876953125 4209.92626953125 84.88872528076172 3494.199462890625 84.90998077392578 16441.982421875 84.9153060913086 2893.376220703125 84.93692016601562 2878.267822265625 88.15857696533203 3555.565185546875 90.65158081054688 3039.037109375 90.75030517578125 4601.88671875 90.77509307861328 4690.06884765625 90.80172729492188 3896.79443359375 91.05522918701172 160254.25 98.8512191772461 5485.56689453125 98.8583755493164 3897.78076171875 98.86907196044922 6952.90185546875 98.88082122802734 9496.0654296875 98.88639068603516 9489.787109375 98.89644622802734 7814.66552734375 98.90349578857422 7706.4306640625 98.9189682006836 4109.634765625 98.92333221435547 3677.5283203125 98.93268585205078 9225.859375 98.94188690185547 4961.62744140625 98.95067596435547 4357.05322265625 98.96175384521484 8104.89013671875 98.97161102294922 5013.724609375 98.99124145507812 2788.86474609375 99.00048065185547 3954.474365234375 99.02024841308594 4742.13671875 101.75669860839844 3099.987060546875 102.37757110595703 3296.073974609375 106.15412902832031 3394.651611328125 116.05033874511719 26833.673828125 120.18384552001953 3928.365966796875 132.4971466064453 3680.9091796875 138.07395935058594 5215.35009765625 138.10317993164062 7395.935546875 138.1219024658203 6827.38427734375 138.15679931640625 6388.10205078125 138.1700897216797 4819.234375 138.1820068359375 3554.484619140625 138.19776916503906 5409.23974609375 138.22874450683594 3283.87646484375 138.23838806152344 4183.4345703125 143.04551696777344 5184.52197265625 143.08509826660156 4138.0625 144.0245361328125 4209.4970703125 146.06077575683594 99733.4765625 147.82907104492188 5520.67529296875 147.8341064453125 9718.140625 147.8402099609375 3891.392578125 147.84486389160156 9000.400390625 147.8611602783203 11824.806640625 147.88339233398438 8736.9716796875 147.8883514404297 12704.05078125 147.91604614257812 7190.10009765625 147.92117309570312 11760.513671875 147.9267120361328 15063.93359375 147.9322052001953 8314.2744140625 147.9374542236328 13710.193359375 147.94290161132812 15804.4345703125 147.9539337158203 13740.6826171875 147.9591827392578 18261.140625 147.96493530273438 14314.8740234375 147.97012329101562 15402.8896484375 147.9755859375 20351.177734375 147.98098754882812 18362.125 147.98660278320312 20422.298828125 147.9918212890625 21956.13671875 147.99757385253906 20116.037109375 148.002685546875 29598.556640625 148.00860595703125 21022.099609375 148.01351928710938 35558.3671875 148.0193328857422 27595.953125 148.0245361328125 33164.30859375 148.030029296875 40666.6015625 148.0354461669922 40722.58984375 148.04103088378906 42786.9765625 148.04644775390625 53395.90234375 148.05172729492188 50234.05078125 148.057373046875 48175.48046875 148.06256103515625 55626.9453125 148.07618713378906 8461334.0 148.0953826904297 36794.40625 148.10061645507812 55907.9765625 148.1064453125 41710.10546875 148.1116943359375 48542.39453125 148.11708068847656 39561.40625 148.12271118164062 34272.57421875 148.12794494628906 38041.89453125 148.13360595703125 31617.25390625 148.13912963867188 23355.97265625 148.14431762695312 32534.30859375 148.14984130859375 21328.294921875 148.15528869628906 23408.9296875 148.16639709472656 21813.55078125 148.17144775390625 18949.490234375 148.17726135253906 16950.279296875 148.1824493408203 19622.5390625 148.19357299804688 14510.1171875 148.19883728027344 15434.951171875 148.215576171875 12622.1005859375 148.2205047607422 14799.7509765625 162.0557098388672 11717.90625 174.05540466308594 53664.9765625 180.90069580078125 3426.5302734375 191.76890563964844 4043.5830078125 192.0659637451172 25212.779296875 198.35821533203125 6039.318359375 199.0019989013672 9405.21484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675792 PEPMASS=385.138672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675792 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675792 SCANS=720 98.85722351074219 5341.86962890625 98.86487579345703 10252.685546875 98.87074279785156 9289.416015625 98.87886047363281 7587.0341796875 98.90013885498047 3357.88037109375 98.90614318847656 6742.67578125 98.92159271240234 8954.1689453125 98.93106842041016 2805.54541015625 98.9340591430664 2740.379150390625 98.94074249267578 4328.77001953125 98.94605255126953 4040.056640625 98.95150756835938 3222.407958984375 98.958251953125 3142.115234375 98.9686279296875 7434.9130859375 98.974365234375 3230.933349609375 98.98298645019531 4050.773681640625 98.99755096435547 5555.8642578125 99.0026626586914 3942.208984375 102.75565338134766 2967.88720703125 105.82125091552734 2691.262451171875 120.10698699951172 8428.3505859375 138.0812530517578 9252.357421875 138.09495544433594 4323.27392578125 138.10189819335938 3625.53173828125 138.1304473876953 8068.52734375 138.18466186523438 5181.3994140625 138.19688415527344 6492.072265625 138.24392700195312 4903.90673828125 138.6851348876953 3581.15869140625 142.935791015625 4406.2861328125 144.3629150390625 3388.9384765625 148.0763702392578 36026.19921875 156.87281799316406 3417.095703125 172.95314025878906 4193.00146484375 179.94090270996094 3373.980224609375 192.02098083496094 8099.34423828125 192.02743530273438 5156.78564453125 192.0653533935547 1296049.25 192.09182739257812 6447.5654296875 198.2528533935547 3053.592041015625 198.353515625 6372.08056640625 199.0067901611328 9964.421875 206.22039794921875 5034.046875 206.2447967529297 8950.0576171875 206.26649475097656 6709.22021484375 206.28533935546875 3971.534423828125 206.33297729492188 11171.1259765625 206.4036865234375 6173.28125 206.43759155273438 5762.005859375 206.4574737548828 5732.67236328125 206.52505493164062 6793.1357421875 206.5432586669922 5402.43359375 207.1726837158203 6503.771484375 217.83761596679688 3442.791748046875 220.27784729003906 3736.08544921875 228.75811767578125 3523.306396484375 252.00489807128906 3762.718505859375 262.2021179199219 7724.470703125 268.8070983886719 3537.255126953125 270.24151611328125 10228.0400390625 273.5934753417969 6653.451171875 274.4557800292969 2977.715576171875 283.8451843261719 9853.896484375 304.0212097167969 3203.08935546875 310.3447570800781 3537.200439453125 318.6793518066406 3396.91162109375 339.6147155761719 28471.576171875 339.6498718261719 3425.079345703125 339.71044921875 4092.956298828125 340.9273681640625 4615.728515625 341.0619812011719 4442.71435546875 341.10205078125 4175.92333984375 341.2829895019531 6208.86865234375 342.4678955078125 7684.63720703125 345.13720703125 3751.920166015625 352.9651794433594 12397.8291015625 371.6385803222656 3235.503173828125 384.22711181640625 4088.771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675793 PEPMASS=407.120941 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675793 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675793 SCANS=717 100.7842788696289 3092.254150390625 102.35204315185547 3126.79541015625 107.25323486328125 2980.831787109375 113.69194030761719 3187.17578125 116.53386688232422 3372.873046875 120.85909271240234 3127.95849609375 131.69805908203125 2716.613525390625 138.08743286132812 5710.9970703125 138.09970092773438 7346.33447265625 138.1102294921875 5420.51611328125 138.13331604003906 3197.883056640625 138.1444091796875 5688.251953125 138.15829467773438 6486.2255859375 138.16732788085938 3846.39892578125 138.17919921875 7294.5078125 138.20663452148438 4522.03662109375 138.22705078125 5776.94970703125 138.54608154296875 3423.04541015625 138.6834259033203 3464.800048828125 140.8209991455078 3178.31201171875 146.06051635742188 11904.4580078125 148.076171875 355448.625 159.0851287841797 3479.250732421875 167.59971618652344 3442.866943359375 167.80775451660156 6723.87548828125 168.49049377441406 3070.11083984375 173.1141815185547 3478.191162109375 174.02896118164062 3651.837646484375 187.68429565429688 2999.9521484375 187.69052124023438 2791.952392578125 189.6129150390625 3848.410400390625 191.780029296875 7028.03515625 191.78709411621094 5761.373046875 191.79354858398438 4980.90966796875 191.82020568847656 7566.06787109375 191.84378051757812 6313.025390625 191.85150146484375 4302.6796875 191.8594970703125 7587.49462890625 191.88433837890625 9094.2763671875 191.8907012939453 5781.5947265625 191.90029907226562 8024.0439453125 191.9073944091797 7025.1181640625 191.9324493408203 12524.2939453125 191.93856811523438 6956.96142578125 191.94818115234375 12084.1748046875 191.95611572265625 10933.4521484375 191.96409606933594 12165.8525390625 191.97230529785156 12899.1513671875 191.97984313964844 12813.1337890625 191.9886932373047 19517.251953125 191.99607849121094 15261.2373046875 192.00421142578125 18681.46875 192.01246643066406 21741.341796875 192.02064514160156 23225.283203125 192.02801513671875 21882.298828125 192.03701782226562 32582.474609375 192.06541442871094 4301962.0 192.1011505126953 26992.28125 192.10873413085938 20943.63671875 192.1170196533203 25314.35546875 192.12489318847656 19846.310546875 192.13307189941406 17533.107421875 192.1409149169922 15552.0673828125 192.14932250976562 16218.3515625 192.1570281982422 12023.56640625 192.16502380371094 12002.068359375 192.1735382080078 12738.6884765625 192.1811981201172 10149.646484375 192.1893768310547 9700.7490234375 192.2140350341797 9590.8125 192.2202911376953 5499.98046875 192.2786407470703 7384.4404296875 192.2854766845703 5750.3681640625 198.356689453125 4816.71484375 199.00360107421875 10559.828125 206.25546264648438 4476.77392578125 206.2779083251953 8786.125 206.36083984375 9018.033203125 206.3843994140625 6210.65283203125 206.4239044189453 8869.1826171875 206.4544219970703 7326.80712890625 206.50973510742188 9447.4619140625 206.5414276123047 6649.626953125 206.59469604492188 5711.78955078125 207.17042541503906 7841.255859375 210.84690856933594 3412.562255859375 211.00457763671875 3396.109130859375 214.047119140625 40393.1171875 251.7638702392578 4028.44677734375 252.11338806152344 3435.60791015625 262.1996154785156 6330.3701171875 273.3064270019531 3737.490966796875 273.59771728515625 4543.14990234375 279.14208984375 4044.979736328125 280.1997375488281 3271.249267578125 280.2240905761719 3361.59375 280.2550354003906 2925.852783203125 281.0820617675781 3361.596435546875 283.8471374511719 9786.767578125 339.5767517089844 8366.32421875 339.61834716796875 23407.318359375 339.7274169921875 3903.45458984375 340.9380187988281 3833.062255859375 341.1232604980469 7266.6240234375 341.25811767578125 4005.447998046875 342.4656982421875 10203.0419921875 353.2685241699219 4235.0947265625 353.31878662109375 3950.57177734375 384.1943054199219 3957.802490234375 407.10406494140625 3249.60009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675794 PEPMASS=165.055695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylLacticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_phenyllactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(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) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=3848.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675794 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675794 SCANS=512 50.43959426879883 2645.326904296875 57.25859832763672 6174.68603515625 57.262474060058594 4123.14208984375 57.2686653137207 14916.6640625 57.27517318725586 11647.71484375 57.278682708740234 11138.869140625 57.281002044677734 21951.966796875 57.29014587402344 20566.921875 57.295623779296875 11929.8408203125 57.298377990722656 7144.515625 57.30379867553711 18655.5234375 57.30686950683594 18289.845703125 57.31401443481445 7267.2607421875 57.31684875488281 8410.435546875 57.31888198852539 7575.2666015625 57.322837829589844 7761.763671875 57.32673645019531 10356.775390625 57.32960510253906 12442.4287109375 57.33197784423828 10620.984375 57.33601760864258 10151.61328125 57.34170150756836 9318.490234375 57.3438835144043 7279.50537109375 57.34636688232422 3535.65673828125 57.3491096496582 6833.6572265625 57.35337829589844 11081.8876953125 57.3560905456543 3788.142333984375 57.361839294433594 4537.43701171875 57.36616134643555 6540.384765625 57.37135696411133 4836.416015625 57.37821960449219 6057.82080078125 57.39087677001953 3516.544921875 59.09048080444336 3370.9677734375 64.51927185058594 2871.171875 64.68351745605469 3004.356689453125 64.89362335205078 3223.735107421875 66.32762908935547 3311.51123046875 72.99346923828125 113719.78125 73.55538177490234 6797.244140625 73.55921936035156 7611.2744140625 73.56945037841797 8478.1005859375 73.57335662841797 14696.6240234375 73.57962799072266 5770.42333984375 73.58424377441406 12433.984375 73.5873031616211 7203.23095703125 73.5910415649414 6854.85986328125 73.60237884521484 10557.61328125 73.6103515625 6997.68994140625 73.6174545288086 4455.86767578125 73.62261199951172 9448.888671875 73.63104248046875 8313.96484375 73.64043426513672 9464.685546875 73.64591217041016 7248.65478515625 73.6504898071289 3854.145751953125 73.65824127197266 6744.58935546875 73.66448211669922 5719.51513671875 73.6715087890625 2508.069580078125 73.67583465576172 6302.94189453125 73.6883544921875 4323.576171875 73.69469451904297 3543.789794921875 77.03929901123047 4299.47607421875 79.07017517089844 3346.8701171875 84.95781707763672 16261.4794921875 84.97126007080078 5137.54638671875 88.24644470214844 4990.44287109375 89.27503967285156 3415.286865234375 89.51527404785156 3016.2744140625 89.5667495727539 3624.687255859375 91.05583953857422 3842.37451171875 94.97982788085938 3774.102294921875 97.91748809814453 3199.9013671875 97.94496154785156 7266.11181640625 97.95120239257812 10408.208984375 97.96652221679688 8948.7734375 97.98112487792969 5697.607421875 97.98931121826172 4344.56494140625 98.00509643554688 6786.54052734375 98.01377868652344 5294.0048828125 98.02220153808594 8703.86328125 98.04034423828125 6028.7197265625 98.05005645751953 5277.6455078125 98.05184173583984 5493.37744140625 98.06584167480469 3652.662353515625 98.08087921142578 5039.40087890625 98.12273406982422 4017.530517578125 103.05555725097656 158741.578125 104.34135437011719 3168.64453125 117.64875030517578 3392.0478515625 119.05050659179688 243869.8125 120.20846557617188 4511.24609375 120.27257537841797 3850.0966796875 136.79623413085938 7337.19140625 136.82241821289062 7187.34033203125 136.8419647216797 8134.4111328125 136.88389587402344 6032.80810546875 136.9014434814453 5972.947265625 136.91551208496094 8253.54296875 136.96299743652344 5019.7568359375 146.57412719726562 4109.2294921875 146.5776824951172 2896.83056640625 146.5900421142578 3970.123291015625 146.59434509277344 2974.593017578125 146.6062774658203 4321.0966796875 146.61094665527344 3561.142333984375 146.61561584472656 2993.525390625 146.6222381591797 4129.08544921875 146.6273651123047 3931.260498046875 146.63189697265625 3225.753173828125 146.66537475585938 5414.06640625 146.66993713378906 4426.6669921875 146.6756134033203 4451.51904296875 146.68112182617188 4400.87841796875 146.68629455566406 4720.66015625 146.69183349609375 4241.53662109375 146.6963348388672 4305.86572265625 146.70277404785156 6001.84912109375 146.70811462402344 5533.595703125 146.71229553222656 4524.04443359375 146.71839904785156 5050.751953125 146.72447204589844 6418.79052734375 146.73463439941406 5357.7421875 146.74081420898438 7692.26025390625 146.7515106201172 7896.2431640625 146.76194763183594 8923.4619140625 146.77171325683594 5958.28564453125 146.77830505371094 8591.419921875 146.7891845703125 8161.49755859375 146.79306030273438 7802.73388671875 146.7991943359375 7703.07275390625 146.80511474609375 9049.0322265625 146.81045532226562 7843.8623046875 146.82118225097656 9799.65625 146.825927734375 8421.44140625 146.83111572265625 7938.30810546875 146.83763122558594 11317.05078125 146.84817504882812 12373.6337890625 146.8593292236328 13019.1796875 146.8694305419922 10108.8662109375 146.873291015625 8906.5322265625 146.88021850585938 13474.8828125 146.8856658935547 12694.2099609375 146.89559936523438 10740.6240234375 146.90162658691406 14675.8681640625 146.9072265625 15974.169921875 146.91761779785156 14604.892578125 146.9232177734375 16254.3359375 146.9287872314453 18832.044921875 146.9394073486328 21318.13671875 146.94464111328125 19850.01953125 146.94998168945312 19628.70703125 146.9552764892578 21118.171875 146.9605712890625 21085.822265625 146.96607971191406 23348.181640625 146.97166442871094 25567.90625 146.97642517089844 25682.34375 146.982421875 34921.25 146.98846435546875 39240.734375 146.99862670898438 41222.37109375 147.00421142578125 45003.8671875 147.008544921875 44190.47265625 147.01492309570312 57580.1640625 147.01951599121094 53018.19921875 147.0251922607422 59583.71484375 147.04519653320312 11081268.0 147.06365966796875 39328.95703125 147.06875610351562 60628.79296875 147.0732421875 50614.1953125 147.07928466796875 58903.2890625 147.0836944580078 42614.75390625 147.0898895263672 43985.30078125 147.09564208984375 42240.55859375 147.1058807373047 32901.86328125 147.11146545410156 29736.44140625 147.1168975830078 28084.033203125 147.1222686767578 26175.216796875 147.12722778320312 22566.8203125 147.13308715820312 22212.42578125 147.13827514648438 19747.638671875 147.1436309814453 18756.46875 147.14903259277344 18308.73828125 147.15516662597656 20381.03125 147.16554260253906 15451.755859375 147.17066955566406 14891.513671875 147.17657470703125 16199.302734375 147.1865997314453 12233.4375 147.1929473876953 16509.1015625 147.19715881347656 12438.4521484375 147.208740234375 12103.380859375 147.21432495117188 12618.314453125 147.21925354003906 11049.87109375 147.22511291503906 10050.947265625 147.23568725585938 10919.951171875 147.24142456054688 10586.072265625 147.24520874023438 8467.802734375 147.2520751953125 9356.49609375 147.25723266601562 8608.318359375 147.26205444335938 7716.3564453125 147.26821899414062 8354.919921875 147.27357482910156 8052.82177734375 147.27798461914062 6768.55224609375 147.284423828125 8095.326171875 147.2894287109375 7083.29248046875 147.29551696777344 7968.4130859375 147.306396484375 7804.10693359375 147.31068420410156 6569.1005859375 147.31626892089844 5965.97314453125 147.3226776123047 7631.7314453125 147.3330078125 5722.3134765625 147.33815002441406 5579.2099609375 147.34384155273438 5774.9443359375 147.3485107421875 5122.41552734375 147.35470581054688 6260.96630859375 147.36053466796875 6574.95068359375 147.37115478515625 5538.88916015625 147.3758544921875 5131.89453125 147.38111877441406 4511.853515625 147.38758850097656 6518.0146484375 147.39736938476562 4572.30126953125 147.40345764160156 5372.470703125 147.40908813476562 5036.671875 147.4132080078125 4624.216796875 147.42037963867188 5675.95703125 147.43089294433594 6202.15966796875 147.44000244140625 3931.290771484375 147.45266723632812 4555.92724609375 147.46875 5245.30322265625 147.4755096435547 3443.51220703125 147.4849090576172 4753.1494140625 147.48976135253906 3836.421630859375 147.494140625 2941.0771484375 147.51734924316406 3399.58251953125 147.52134704589844 3089.605224609375 147.89625549316406 3261.506591796875 164.9698028564453 7820.7587890625 164.97584533691406 9425.0947265625 164.99566650390625 8554.7470703125 165.00144958496094 13006.4052734375 165.01455688476562 13114.123046875 165.02084350585938 16876.154296875 165.02731323242188 18209.806640625 165.03384399414062 12786.4716796875 165.05580139160156 2938810.5 165.07859802246094 13206.7822265625 165.08482360839844 16822.84375 165.09158325195312 14574.7587890625 165.09750366210938 16653.912109375 165.1044158935547 11421.7080078125 165.1104278564453 13922.5302734375 165.12416076660156 7891.0234375 165.12939453125 10546.05078125 165.1558074951172 4591.3583984375 165.16163635253906 8381.830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675795 PEPMASS=353.100372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylLacticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_phenyllactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(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) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=3848.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675795 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675795 SCANS=513 94.07894897460938 3183.177734375 94.97303009033203 3320.829345703125 97.93939971923828 5845.13916015625 97.94571685791016 3502.78125 97.96862030029297 10686.400390625 97.98297119140625 4064.334228515625 97.99933624267578 5734.99560546875 98.00345611572266 3809.324462890625 98.01736450195312 5214.1123046875 98.02352905273438 11197.134765625 98.03143310546875 5589.13818359375 98.04338073730469 3573.711181640625 98.05364227294922 5014.107421875 98.07125091552734 5892.93017578125 98.0756607055664 5106.9951171875 98.08782958984375 3606.10107421875 98.10185241699219 6643.16552734375 98.129638671875 4531.2197265625 103.055419921875 6554.90966796875 113.21212768554688 3482.899658203125 115.8886947631836 3103.7705078125 119.05005645751953 16744.9765625 119.28450012207031 3172.236572265625 119.35323333740234 3707.25 120.19549560546875 3830.846923828125 120.3161392211914 3403.5302734375 127.48121643066406 3042.678955078125 136.82655334472656 8524.732421875 136.8712615966797 5688.6328125 136.89105224609375 3720.591796875 136.90219116210938 3457.66650390625 136.91123962402344 6174.31591796875 136.94195556640625 3764.025634765625 136.9895782470703 4844.6337890625 143.1297149658203 3079.241455078125 147.0450439453125 391883.53125 165.0018768310547 6336.677734375 165.00775146484375 9274.4345703125 165.0149688720703 6889.59619140625 165.02078247070312 10837.3447265625 165.0270538330078 9878.9248046875 165.03421020507812 6446.525390625 165.04124450683594 10990.73828125 165.0556182861328 1792780.0 165.0979766845703 7573.24365234375 165.10379028320312 8251.7646484375 165.1112823486328 5026.6728515625 165.1166534423828 7520.109375 173.09951782226562 3141.635986328125 179.668212890625 3594.208740234375 198.45281982421875 3367.00830078125 198.5519256591797 6952.6083984375 199.2021026611328 8234.7841796875 204.2872772216797 4602.38037109375 204.37342834472656 11425.9541015625 204.3872833251953 6748.5634765625 204.4642791748047 9495.8720703125 204.5111083984375 4989.8173828125 204.54183959960938 4356.7783203125 204.5623321533203 7711.845703125 204.62156677246094 4876.66357421875 204.65023803710938 7071.67724609375 204.73623657226562 4001.331298828125 207.48202514648438 4799.9443359375 217.48654174804688 3406.869873046875 236.36178588867188 3518.245849609375 239.69833374023438 3125.59912109375 239.73184204101562 3949.263427734375 248.45196533203125 3291.906005859375 261.02423095703125 14148.5107421875 262.59576416015625 5398.01904296875 270.15936279296875 4060.833251953125 270.560791015625 3320.045654296875 276.6274108886719 3499.220458984375 278.45318603515625 3639.097900390625 278.68609619140625 4111.4892578125 279.3064270019531 3460.577880859375 279.8061828613281 3904.015625 279.9053039550781 3304.104248046875 279.99951171875 3821.919677734375 280.40545654296875 3456.367919921875 283.8471984863281 10026.716796875 307.8882751464844 4143.576171875 337.98284912109375 7863.65673828125 338.36273193359375 5164.498046875 339.8326416015625 28520.447265625 342.9819641113281 8973.6591796875 348.9885559082031 4916.37353515625 353.2084655761719 3487.88232421875 353.2456970214844 3378.7138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006675796 PEPMASS=165.05513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylLacticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_phenyllactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(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) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=3848.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675796 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675796 SCANS=671 56.2493782043457 5843.45947265625 56.252647399902344 7936.21337890625 56.25568771362305 6391.2216796875 56.2574462890625 6354.6083984375 56.26142120361328 12928.2861328125 56.26491165161133 20497.673828125 56.26710891723633 11843.3525390625 56.269981384277344 12090.2099609375 56.27358627319336 11172.0810546875 56.27850341796875 19161.166015625 56.28242111206055 14525.142578125 56.28518295288086 7586.013671875 56.288551330566406 26181.880859375 56.29115676879883 15930.919921875 56.29370880126953 10225.5390625 56.29642105102539 5930.7802734375 56.30155563354492 9143.7587890625 56.30480194091797 9753.0146484375 56.307395935058594 4458.23193359375 56.31328582763672 18519.318359375 56.3177604675293 6916.26220703125 56.324867248535156 13538.4814453125 56.33059310913086 3126.010986328125 56.33247756958008 6032.65869140625 56.335994720458984 10340.7080078125 56.33817672729492 8592.62890625 56.34075164794922 3819.12646484375 56.34457778930664 6997.43701171875 56.347747802734375 8391.2734375 56.35084533691406 5149.58935546875 56.35319900512695 5112.61376953125 56.35658645629883 4959.2109375 56.3599739074707 8255.49609375 56.36332321166992 5967.61767578125 56.3653564453125 4385.818359375 56.37211990356445 5065.48974609375 56.38125991821289 3529.79345703125 56.384521484375 3209.658203125 57.42112731933594 3282.6708984375 65.69493865966797 3419.487548828125 68.05052947998047 3365.802734375 70.96165466308594 3041.66162109375 72.24602508544922 3366.078125 72.2494125366211 3909.985595703125 72.25785064697266 4300.7080078125 72.263427734375 10088.3056640625 72.26741790771484 9447.890625 72.27587127685547 9476.54296875 72.28387451171875 14642.048828125 72.28962707519531 6920.08203125 72.2938232421875 5415.0390625 72.29788970947266 16841.48046875 72.3018569946289 7891.68115234375 72.31626892089844 11836.59765625 72.333740234375 13032.3173828125 72.34400177001953 4165.85498046875 72.35106658935547 7568.81591796875 72.35722351074219 3489.2119140625 72.36183166503906 6219.4404296875 72.36743927001953 3755.551513671875 72.37498474121094 3240.103759765625 72.37980651855469 4115.240234375 72.3841323852539 4262.37646484375 72.39268493652344 3769.640380859375 72.99312591552734 92615.6171875 75.031494140625 3435.904541015625 77.03913116455078 4444.69677734375 85.02565002441406 7530.06103515625 85.03323364257812 13403.1640625 85.79407501220703 2771.244873046875 87.4032974243164 5135.29541015625 88.41844177246094 3887.895263671875 96.20563507080078 7400.345703125 96.21678161621094 4651.61767578125 96.2220687866211 3432.463134765625 96.23188781738281 11808.955078125 96.2459716796875 7425.49365234375 96.25221252441406 8959.603515625 96.27984619140625 9050.8544921875 96.28856658935547 3104.87353515625 96.3071517944336 8257.53125 96.31587982177734 4551.9931640625 96.3368911743164 6317.58203125 96.34297943115234 6354.87646484375 96.36847686767578 5709.53271484375 96.3780746459961 3562.29443359375 96.39645385742188 3757.107421875 99.64134979248047 2957.869140625 103.05508422851562 120029.265625 105.33351135253906 3589.681884765625 117.24497985839844 3335.267822265625 119.04999542236328 165510.734375 120.20345306396484 4212.376953125 120.21272277832031 5461.03955078125 120.21996307373047 5414.6142578125 124.39263153076172 2791.331298828125 125.58390808105469 3276.488037109375 127.83323669433594 3623.474365234375 134.38502502441406 3774.1689453125 134.39511108398438 5498.95458984375 134.40811157226562 4524.17919921875 134.4200897216797 4797.8916015625 134.4657440185547 6938.69580078125 134.47547912597656 4011.866943359375 134.49008178710938 6648.4716796875 134.52276611328125 2857.7109375 134.5290985107422 4353.51708984375 134.5731658935547 3324.619140625 134.5800018310547 3048.89599609375 134.60650634765625 2991.73486328125 139.0247039794922 3789.6982421875 143.06370544433594 6335.94775390625 146.7779998779297 6518.94580078125 146.78244018554688 4638.22021484375 146.78872680664062 10118.587890625 146.79312133789062 7110.064453125 146.7993621826172 7843.30322265625 146.8044891357422 5406.81640625 146.8099822998047 9361.5712890625 146.8150177001953 5651.14208984375 146.826416015625 10653.8994140625 146.837158203125 12118.9111328125 146.84130859375 6781.78173828125 146.8530731201172 11159.9658203125 146.85841369628906 9754.8603515625 146.8637237548828 9891.505859375 146.8685760498047 7338.296875 146.88014221191406 13456.017578125 146.88478088378906 8563.7705078125 146.89065551757812 13528.2646484375 146.89610290527344 12945.1435546875 146.90127563476562 10748.9384765625 146.90672302246094 11440.15625 146.91221618652344 16789.396484375 146.9174041748047 13458.6728515625 146.92288208007812 14626.8837890625 146.928466796875 18253.236328125 146.9335479736328 14332.626953125 146.93899536132812 16675.779296875 146.94459533691406 20854.6328125 146.94969177246094 18590.0546875 146.95521545410156 20112.119140625 146.96070861816406 22652.8515625 146.96595764160156 25375.47265625 146.97146606445312 25975.90234375 146.9765625 23151.447265625 146.9823760986328 35445.38671875 146.98727416992188 27815.099609375 146.99301147460938 33604.09765625 146.998291015625 38188.9765625 147.0037078857422 42175.59765625 147.00918579101562 48447.47265625 147.0143585205078 43086.23828125 147.0199432373047 60168.80859375 147.02523803710938 53126.765625 147.04452514648438 8972892.0 147.0623321533203 33972.19921875 147.068359375 50993.65625 147.07391357421875 58381.3046875 147.0789794921875 46599.30859375 147.08447265625 41868.68359375 147.0900115966797 42501.50390625 147.09521484375 32542.884765625 147.10076904296875 34659.2109375 147.10592651367188 28132.5234375 147.11166381835938 29820.173828125 147.11676025390625 24746.447265625 147.12228393554688 24481.904296875 147.12762451171875 21460.205078125 147.13320922851562 20928.671875 147.13839721679688 20795.595703125 147.1437530517578 17477.85546875 147.1493377685547 18467.6796875 147.15472412109375 17059.576171875 147.15989685058594 14581.181640625 147.1654815673828 15407.9267578125 147.17100524902344 14431.884765625 147.17587280273438 12926.123046875 147.18191528320312 16511.5 147.18667602539062 10405.7548828125 147.192626953125 14202.6025390625 147.1975555419922 10783.0 147.20864868164062 10926.330078125 147.2140350341797 10174.212890625 147.21934509277344 10132.4248046875 147.22503662109375 11328.4287109375 147.229736328125 7320.23583984375 147.2359161376953 10801.919921875 147.24072265625 7321.81298828125 147.2467498779297 12129.185546875 147.2510223388672 6333.23095703125 147.2574005126953 10239.4130859375 147.26194763183594 5061.17138671875 147.26815795898438 10276.3359375 147.27320861816406 6738.5810546875 147.28981018066406 9064.9365234375 147.29473876953125 5719.2939453125 147.30592346191406 8033.5869140625 147.3113555908203 7011.88427734375 147.31619262695312 5241.30224609375 147.33319091796875 8287.90625 147.33755493164062 4240.75146484375 157.00186157226562 3734.394287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675797 PEPMASS=353.098877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylLacticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_phenyllactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(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) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=3848.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675797 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675797 SCANS=672 85.0309066772461 13876.8916015625 85.04437255859375 4566.5322265625 85.09952545166016 2761.11181640625 86.1843490600586 2460.88037109375 87.36875915527344 2612.83056640625 88.41844940185547 3554.96044921875 96.01507568359375 4332.52001953125 96.19134521484375 3704.0341796875 96.21033477783203 6696.10009765625 96.21839904785156 11884.6259765625 96.22270202636719 8182.8212890625 96.23719787597656 6923.208984375 96.2468490600586 6752.98046875 96.25395202636719 6661.1328125 96.26074981689453 5342.193359375 96.26846313476562 2980.70361328125 96.2785873413086 9189.00390625 96.28523254394531 4857.81494140625 96.29356384277344 6150.68017578125 96.30697631835938 7696.8232421875 96.31353759765625 3484.750244140625 96.32036590576172 4150.880859375 96.32655334472656 6611.41552734375 96.33393096923828 3087.737548828125 96.34740447998047 4377.21337890625 96.3536148071289 4674.5341796875 96.38221740722656 5198.72509765625 103.0549545288086 15061.962890625 119.04977416992188 24812.484375 119.81913757324219 3036.5126953125 120.21701049804688 6666.830078125 134.3598175048828 4932.11328125 134.37586975097656 5191.70458984375 134.3832244873047 7334.63818359375 134.3921661376953 4175.63720703125 134.40805053710938 4440.56591796875 134.42454528808594 7516.896484375 134.45822143554688 6128.4375 134.4724884033203 6590.87548828125 134.5208282470703 4067.5859375 143.06114196777344 2943.221923828125 143.06820678710938 3435.618408203125 143.0783233642578 4033.503662109375 147.0444793701172 607829.75 147.9444580078125 3042.1298828125 149.67626953125 2959.584716796875 152.0695037841797 3301.515380859375 157.01429748535156 3617.22412109375 157.02105712890625 3120.8291015625 164.93087768554688 5401.50537109375 164.93743896484375 5128.08154296875 164.94375610351562 5653.02197265625 164.96266174316406 6845.1376953125 164.9755859375 8337.9921875 164.98219299316406 8832.0556640625 164.99478149414062 10542.4814453125 165.0019073486328 10213.13671875 165.008544921875 10655.7919921875 165.0141143798828 14879.96875 165.02667236328125 20117.443359375 165.03260803222656 7494.3642578125 165.05496215820312 2909628.0 165.07791137695312 17810.203125 165.09039306640625 16226.8388671875 165.09747314453125 12685.12890625 165.1053466796875 8971.36328125 165.1099090576172 11777.9169921875 165.12249755859375 10769.38671875 165.129638671875 8007.15478515625 165.13723754882812 5513.57958984375 165.1421356201172 6748.43994140625 165.15066528320312 4522.8486328125 165.15533447265625 5852.1181640625 165.1613311767578 6283.0947265625 165.16932678222656 3665.648681640625 165.17428588867188 4700.9033203125 165.20684814453125 4333.2080078125 165.21340942382812 4655.07958984375 165.218505859375 4332.873046875 168.19325256347656 4966.6064453125 172.189208984375 3224.447509765625 173.10494995117188 3826.56103515625 173.1246795654297 4012.540771484375 189.62173461914062 3688.942626953125 191.80906677246094 5091.86376953125 191.81776428222656 5837.51708984375 195.08352661132812 4128.32470703125 199.6295166015625 10823.060546875 199.7458038330078 3330.343505859375 200.7194061279297 6175.439453125 200.73764038085938 7209.69775390625 200.776123046875 5586.04052734375 200.7933807373047 6491.66748046875 200.81614685058594 3572.331787109375 200.8382110595703 5857.96630859375 200.85755920410156 8560.0224609375 200.88182067871094 7921.4453125 200.9060516357422 6966.35205078125 200.9603271484375 4610.70068359375 200.9905548095703 9364.3388671875 201.0721435546875 5752.7919921875 207.6478729248047 6712.96728515625 210.02850341796875 3853.338623046875 221.9670867919922 3349.36279296875 239.5958709716797 5669.0322265625 242.4690399169922 3915.432861328125 242.5672149658203 3364.87255859375 255.6197052001953 3847.430908203125 261.0232238769531 14957.0830078125 262.8060607910156 6410.4814453125 273.41412353515625 3264.465576171875 276.1412658691406 3315.216796875 280.0743713378906 3269.783935546875 280.9910583496094 3497.669921875 283.8464050292969 14210.4814453125 285.01373291015625 5277.568359375 307.740478515625 4038.28466796875 307.7641906738281 3432.459228515625 331.77783203125 4277.35498046875 331.93951416015625 3764.42529296875 331.99261474609375 4416.80859375 332.0334167480469 6091.06689453125 332.12945556640625 5440.10205078125 340.12396240234375 28098.25 340.1742858886719 3872.993408203125 343.2513732910156 9145.634765625 344.583251953125 3786.951416015625 353.2720031738281 6212.11328125 353.3183898925781 4471.43798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006675798 PEPMASS=149.060715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylPropionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675798 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675798 SCANS=707 50.64934539794922 4656.568359375 56.60356903076172 3960.2294921875 56.87393569946289 7002.37353515625 56.87696075439453 9790.7314453125 56.880409240722656 12730.77734375 56.88652420043945 13046.4599609375 56.889766693115234 16551.201171875 56.89323806762695 21377.158203125 56.89800262451172 10400.931640625 56.902976989746094 19653.583984375 56.90616989135742 13478.87890625 56.909122467041016 9654.0703125 56.91173553466797 11801.6279296875 56.915985107421875 14184.423828125 56.92060089111328 18650.109375 56.92635726928711 7484.65185546875 56.929439544677734 8572.4345703125 56.93122100830078 7873.76806640625 56.93418502807617 8429.9423828125 56.93663787841797 4743.64013671875 56.939449310302734 7490.7744140625 56.94470977783203 14423.798828125 56.9483757019043 11998.0712890625 56.952308654785156 6984.4921875 56.95746612548828 10060.923828125 56.960914611816406 9782.951171875 56.96467590332031 5189.17431640625 56.969932556152344 8857.8955078125 56.97324752807617 7743.19384765625 56.97732925415039 3904.000732421875 56.98252868652344 4974.267578125 56.98571014404297 6286.7490234375 56.994964599609375 4486.56201171875 58.216251373291016 3029.834716796875 64.2398681640625 3024.86328125 64.27218627929688 2792.30615234375 65.44496154785156 3168.325439453125 67.71409606933594 3240.04052734375 67.85318756103516 3142.428466796875 69.03112030029297 2987.34814453125 69.03321838378906 3270.635986328125 71.20275115966797 2917.940185546875 73.05297088623047 5287.86376953125 73.05718994140625 5431.0830078125 73.06184387207031 4604.6943359375 73.06687927246094 8640.109375 73.07173919677734 12945.001953125 73.07576751708984 10796.279296875 73.08578491210938 11925.9990234375 73.09355163574219 6708.48974609375 73.09912872314453 6178.28955078125 73.105712890625 11743.919921875 73.11341094970703 9091.1806640625 73.12126922607422 4442.47119140625 73.12482452392578 7801.52880859375 73.13053894042969 6880.63134765625 73.1396484375 3709.677001953125 73.14324188232422 6852.05810546875 73.14776611328125 9556.33203125 73.1612548828125 4098.609375 73.16600799560547 8666.18359375 73.17088317871094 4878.8662109375 73.18408966064453 3928.697509765625 79.55757904052734 3554.67822265625 82.0118637084961 2895.24658203125 82.93757629394531 3906.247314453125 84.99235534667969 2995.180908203125 85.0005111694336 11352.955078125 85.00830078125 8403.2666015625 85.0167236328125 3633.2294921875 88.30525207519531 3997.725830078125 88.61613464355469 4091.528076171875 88.64025115966797 3213.038330078125 88.68816375732422 3258.558349609375 91.94347381591797 3135.87841796875 97.25617980957031 2962.122802734375 97.27002716064453 4243.15283203125 97.27713012695312 5519.462890625 97.28351593017578 8936.1875 97.29153442382812 9293.66796875 97.29988861083984 6530.73388671875 97.30416870117188 7699.71923828125 97.31216430664062 7771.05029296875 97.31991577148438 5262.79345703125 97.32421112060547 4096.8916015625 97.32991027832031 9143.068359375 97.34075164794922 7463.8193359375 97.3593978881836 4975.2490234375 97.36843872070312 6381.0830078125 97.38850402832031 7092.2802734375 97.39524841308594 6008.2783203125 97.41663360595703 5077.36962890625 97.4231948852539 6176.11376953125 105.07099914550781 25082.900390625 118.06735229492188 3334.18017578125 120.1096420288086 3173.1416015625 120.38062286376953 12081.1650390625 122.06474304199219 3142.462890625 135.86228942871094 4678.666015625 135.87713623046875 5724.3779296875 135.89822387695312 6627.4677734375 135.92303466796875 5582.23486328125 135.95849609375 6831.65380859375 135.9777069091797 4267.23583984375 135.9901885986328 5462.81640625 136.00360107421875 4103.37353515625 136.0370635986328 4816.48876953125 138.98080444335938 2739.1123046875 143.26272583007812 9974.142578125 146.95187377929688 3468.165771484375 148.20521545410156 3075.097900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675799 PEPMASS=321.110199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylPropionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675799 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675799 SCANS=708 78.60234832763672 3376.701904296875 85.00003814697266 5263.4833984375 85.00769805908203 12752.1513671875 85.02115631103516 3889.40478515625 88.28166198730469 3063.79150390625 88.30648803710938 5238.232421875 88.39422607421875 3440.249267578125 89.23048400878906 3361.356201171875 97.28108978271484 5610.60498046875 97.28717803955078 7364.28125 97.29391479492188 4160.828125 97.29901885986328 3692.41796875 97.30401611328125 3332.880126953125 97.3129653930664 10754.1240234375 97.32535552978516 5623.6220703125 97.3358154296875 8219.8701171875 97.350830078125 7827.4833984375 97.36186218261719 5224.65771484375 97.3823471069336 8134.42333984375 97.410888671875 7157.72412109375 97.41914367675781 3271.905029296875 97.4666976928711 3889.281982421875 97.4960708618164 3895.44970703125 116.75860595703125 2929.93310546875 119.40803527832031 3294.380859375 120.37760925292969 9660.6318359375 131.4169158935547 3221.6435546875 134.1918487548828 3234.287841796875 135.20059204101562 3164.73388671875 135.8689727783203 5602.34326171875 135.8773956298828 4471.697265625 135.89508056640625 5955.611328125 135.90945434570312 6351.091796875 135.92576599121094 5165.568359375 135.94528198242188 8699.3828125 135.95664978027344 4934.54931640625 135.96368408203125 2807.39990234375 135.97528076171875 6783.19677734375 135.98052978515625 6961.65576171875 136.0253143310547 8349.0947265625 136.07196044921875 3544.00830078125 143.2591094970703 9832.310546875 148.78775024414062 3080.412109375 149.06106567382812 10952.240234375 149.11209106445312 3199.975341796875 168.1305694580078 6272.9345703125 168.60853576660156 3632.17529296875 173.34201049804688 3690.118896484375 192.0712432861328 8266.2958984375 198.68653869628906 5574.95361328125 199.35191345214844 10340.505859375 202.959228515625 4797.36669921875 202.98532104492188 4716.83203125 203.02938842773438 9006.5185546875 203.07691955566406 7435.20654296875 203.09571838378906 6653.11962890625 203.13751220703125 8746.287109375 203.19825744628906 4916.66162109375 203.22003173828125 7906.076171875 203.30130004882812 3453.280029296875 203.38714599609375 3068.532470703125 204.7538604736328 3715.5322265625 207.56805419921875 5441.2822265625 235.5149688720703 3470.880859375 239.9224853515625 10095.5185546875 246.1072998046875 3284.9951171875 262.7056579589844 5344.564453125 273.5936584472656 5384.82421875 277.6944274902344 3708.3974609375 278.75897216796875 3423.78662109375 279.0297546386719 3748.148193359375 280.24945068359375 5088.5126953125 280.65618896484375 3092.4033203125 283.8475036621094 10205.7275390625 299.48138427734375 2957.68701171875 308.16741943359375 6205.3369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675800 PEPMASS=149.060394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3_PhenylPropionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675800 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675800 SCANS=995 53.27613830566406 2872.83544921875 53.467742919921875 2683.37060546875 57.00452423095703 2832.016845703125 57.549991607666016 6880.9892578125 57.552852630615234 4737.97509765625 57.5600471496582 6774.5029296875 57.56259536743164 18571.890625 57.565006256103516 12725.7548828125 57.575130462646484 27659.025390625 57.581661224365234 16410.611328125 57.5849609375 16026.7724609375 57.58746337890625 6373.57373046875 57.59288024902344 13331.166015625 57.59511947631836 13709.328125 57.60008239746094 14095.4599609375 57.61000061035156 14851.021484375 57.61477279663086 15924.787109375 57.61790466308594 5423.7421875 57.62263870239258 15100.794921875 57.628108978271484 6926.08251953125 57.62981414794922 6976.1328125 57.63523483276367 10486.23046875 57.64253234863281 8447.5439453125 57.64525604248047 8308.0712890625 57.65510559082031 6643.955078125 57.65830993652344 6465.328125 57.66176223754883 4270.82763671875 57.667564392089844 6146.71435546875 57.66950988769531 5277.70458984375 57.68063735961914 3771.302734375 59.850990295410156 2886.865234375 60.47816848754883 2403.099853515625 60.47988510131836 2408.8291015625 63.39216232299805 3447.272216796875 70.25926208496094 3331.3916015625 70.29252624511719 3732.203369140625 72.56204986572266 3537.60595703125 73.91100311279297 3808.03076171875 73.92948150634766 7360.11962890625 73.93352508544922 8028.609375 73.94851684570312 14666.3525390625 73.95197296142578 17112.908203125 73.96195983886719 10499.681640625 73.96536254882812 5400.19873046875 73.9697036743164 5776.1572265625 73.97415924072266 9313.859375 73.98607635498047 10890.56640625 73.99190521240234 6060.640625 73.99874114990234 10559.4951171875 74.0025634765625 5467.5625 74.00566864013672 4520.48291015625 74.0099868774414 5899.0234375 74.01753997802734 10724.6572265625 74.02764892578125 9414.8984375 74.03666687011719 5921.4560546875 74.0453872680664 7127.86083984375 74.05514526367188 6041.1826171875 74.06462097167969 4075.06884765625 76.29450225830078 3567.35302734375 84.9194107055664 4213.26171875 84.92554473876953 3005.361328125 84.9332046508789 15411.3134765625 84.9383773803711 5844.87109375 86.07878875732422 3722.818359375 98.42317962646484 4339.47509765625 98.42835235595703 3577.45654296875 98.44537353515625 5806.41064453125 98.4509506225586 10735.2138671875 98.4664077758789 5771.822265625 98.4700698852539 6143.572265625 98.47804260253906 8675.73046875 98.50155639648438 8233.029296875 98.51251220703125 4427.9775390625 98.52232360839844 6560.31201171875 98.5263900756836 4169.61767578125 98.53897857666016 5532.66943359375 98.5531997680664 6877.04443359375 98.56773376464844 7012.3359375 98.58108520507812 5258.279296875 98.59529113769531 5017.55810546875 98.60960388183594 5560.9990234375 100.35499572753906 4393.3828125 102.51103973388672 3345.284912109375 103.50386047363281 2966.566650390625 105.07044982910156 12723.8623046875 110.7226791381836 2912.755859375 119.29769897460938 3320.50634765625 120.13018798828125 3489.130615234375 120.2055892944336 3080.86962890625 120.25881958007812 3370.39990234375 137.49319458007812 5099.10400390625 137.5049591064453 7160.22314453125 137.52638244628906 5498.63525390625 137.5413818359375 7457.87353515625 137.56455993652344 5727.66650390625 137.57456970214844 6130.70849609375 137.59996032714844 7156.8701171875 137.61868286132812 4479.51123046875 137.64927673339844 5039.59521484375 137.66488647460938 4955.80712890625 143.0565185546875 4817.056640625 156.30747985839844 3781.87060546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675801 PEPMASS=179.034821 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34_dihydroxyCinnamicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=34_dihydroxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675801 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675801 SCANS=432 50.600765228271484 4521.4208984375 52.22352600097656 2902.769775390625 56.54903030395508 3656.53173828125 56.815399169921875 5465.74755859375 56.81888198852539 4853.94482421875 56.824337005615234 7672.84765625 56.828189849853516 13428.5029296875 56.831321716308594 11739.64453125 56.836822509765625 14514.2099609375 56.84053421020508 20278.984375 56.84446716308594 22070.220703125 56.84861755371094 10007.6015625 56.852542877197266 14361.12890625 56.8562126159668 13075.521484375 56.85934829711914 12411.9296875 56.86283493041992 16994.029296875 56.8671760559082 11195.0263671875 56.86982727050781 11925.3701171875 56.873172760009766 3994.408447265625 56.878604888916016 10455.087890625 56.882110595703125 8150.50390625 56.88371276855469 8155.62451171875 56.88847351074219 12186.5498046875 56.89187240600586 12035.84375 56.897029876708984 8483.0185546875 56.901031494140625 10228.3203125 56.904685974121094 9366.0341796875 56.90986633300781 6098.5146484375 56.9130859375 9351.626953125 56.91699981689453 7137.85595703125 56.92177200317383 5541.0283203125 56.92551040649414 6130.8173828125 56.92953872680664 7940.81396484375 56.93462371826172 3377.151123046875 56.93852615356445 5373.34423828125 56.94194412231445 3932.2939453125 56.9506721496582 3472.39697265625 57.597381591796875 2903.55078125 59.40713119506836 3481.017333984375 60.763526916503906 3104.395263671875 60.81106948852539 3443.12158203125 62.80891799926758 3563.868896484375 68.93976593017578 2695.395751953125 72.96773529052734 3257.2119140625 72.98619079589844 5911.89794921875 72.99185943603516 7728.15673828125 72.99899291992188 4180.66552734375 73.00428009033203 13329.9873046875 73.0106201171875 16890.888671875 73.0165023803711 6000.7138671875 73.02196502685547 10411.466796875 73.02842712402344 9363.6337890625 73.03235626220703 8593.892578125 73.03755187988281 8171.42626953125 73.04756164550781 9098.353515625 73.05735778808594 4396.6298828125 73.06036376953125 8180.5703125 73.06481170654297 6061.82470703125 73.06912231445312 7453.099609375 73.07487487792969 8130.2724609375 73.07921600341797 7669.7724609375 73.0872802734375 5838.82861328125 73.0929946899414 8281.9033203125 73.09770202636719 5141.892578125 73.10516357421875 6046.73095703125 73.10942077636719 4696.18603515625 73.12397003173828 3513.801513671875 76.96891784667969 3254.257080078125 78.35454559326172 2926.7724609375 85.00196838378906 5944.13623046875 85.0065689086914 13073.4150390625 88.31940460205078 5345.681640625 91.05426025390625 3158.84033203125 95.02308654785156 5193.74462890625 97.16085815429688 4523.46533203125 97.16887664794922 3966.367431640625 97.18083953857422 3185.055419921875 97.18682861328125 8151.3681640625 97.19740295410156 12166.29296875 97.2064437866211 7123.4482421875 97.2157974243164 10295.5615234375 97.2253646850586 6694.08837890625 97.23104858398438 6133.62451171875 97.25537109375 6446.3623046875 97.2604751586914 7424.42919921875 97.274658203125 4452.45703125 97.28101348876953 4671.3330078125 97.2874984741211 5603.3115234375 97.2964096069336 3735.7958984375 97.3155288696289 6118.12255859375 97.32299041748047 3049.70361328125 97.34322357177734 5965.05810546875 99.64695739746094 3000.164306640625 117.03445434570312 4023.215087890625 120.26443481445312 11746.2421875 124.5479507446289 3364.18994140625 132.0347442626953 3432.85009765625 134.9869384765625 8404.5390625 135.04490661621094 31114.861328125 135.743896484375 8449.03125 135.75709533691406 5708.720703125 135.77374267578125 6890.537109375 135.7791290283203 6010.76806640625 135.79031372070312 8949.1640625 135.8077850341797 4530.931640625 135.84890747070312 8108.2587890625 135.87142944335938 3473.398193359375 135.892578125 7642.82958984375 137.0244140625 408141.0625 137.04757690429688 3813.33740234375 137.45989990234375 3370.091552734375 143.12469482421875 9377.806640625 146.0970001220703 3099.867919921875 151.03993225097656 137095.234375 152.51583862304688 3012.367431640625 161.0243377685547 7560.02783203125 166.95179748535156 3083.579833984375 168.13706970214844 6518.78125 173.8845672607422 3408.54150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675802 PEPMASS=179.034363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34_dihydroxyCinnamicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=34_dihydroxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675802 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675802 SCANS=537 50.580318450927734 5697.99560546875 50.8377799987793 3105.0341796875 54.92280960083008 2802.642333984375 55.57564163208008 3374.370361328125 56.3515739440918 2695.56201171875 56.52605438232422 5873.0283203125 57.18080139160156 5187.95263671875 57.18682098388672 4049.10595703125 57.18986892700195 8434.1748046875 57.19242858886719 10734.31640625 57.196388244628906 13988.9521484375 57.199440002441406 6414.83056640625 57.20228958129883 14851.6796875 57.20451354980469 16108.7822265625 57.20796585083008 20113.474609375 57.2147102355957 11749.4228515625 57.218257904052734 10946.990234375 57.21992111206055 12745.8447265625 57.22220993041992 3567.764404296875 57.22475051879883 17572.87890625 57.22861099243164 14693.37109375 57.23297882080078 16365.7548828125 57.2381706237793 8581.0029296875 57.240966796875 5006.57568359375 57.24541473388672 12949.279296875 57.25022506713867 8498.576171875 57.25354766845703 9550.265625 57.25517272949219 9294.4033203125 57.25813293457031 7869.2333984375 57.26131057739258 9909.1240234375 57.26580810546875 5821.5166015625 57.26811599731445 10525.0302734375 57.27142333984375 9088.962890625 57.273258209228516 11003.2216796875 57.27810287475586 5318.66259765625 57.28057861328125 7045.73583984375 57.283843994140625 9099.5986328125 57.285518646240234 8005.716796875 57.29869079589844 6087.9169921875 57.30860900878906 4042.291748046875 57.3111572265625 3661.1240234375 57.321720123291016 3775.754638671875 60.46179962158203 3218.0048828125 63.05653381347656 2691.609619140625 65.62110137939453 3559.6669921875 66.29098510742188 2899.3447265625 67.80735778808594 3291.47509765625 70.50827026367188 4201.97705078125 72.99871826171875 2634.9833984375 73.43720245361328 3557.410400390625 73.45388793945312 6045.00048828125 73.45911407470703 6671.80078125 73.4636001586914 5566.2353515625 73.46803283691406 5720.69140625 73.4715576171875 10755.0380859375 73.4775619506836 14155.7021484375 73.48960876464844 10420.9892578125 73.50029754638672 10725.025390625 73.5128402709961 12050.6865234375 73.52009582519531 6599.998046875 73.53038787841797 8547.294921875 73.53752899169922 7772.89892578125 73.54553985595703 9210.771484375 73.55036926269531 4726.103515625 73.5547866821289 6087.22705078125 73.56414031982422 8772.31640625 73.56891632080078 6145.4189453125 73.57247924804688 5811.70751953125 73.58246612548828 5996.75146484375 73.58720397949219 3944.2236328125 73.59053039550781 3430.963134765625 73.60077667236328 3836.21630859375 74.15449523925781 3362.1240234375 76.93819427490234 4442.2470703125 79.82701110839844 2735.772216796875 82.85379791259766 3671.91015625 84.91911315917969 2991.34912109375 84.95258331298828 4171.275390625 84.96038055419922 17558.001953125 85.47483825683594 3463.637939453125 88.2647705078125 3927.369140625 89.30062103271484 3189.67431640625 89.4710922241211 4214.3427734375 89.51910400390625 3235.876953125 89.54357147216797 4880.90234375 93.64366149902344 3528.320556640625 94.98583984375 3764.791259765625 95.68218231201172 3093.207763671875 97.80918884277344 5658.21630859375 97.82431030273438 9241.0361328125 97.83779907226562 5722.0517578125 97.84236145019531 6466.49365234375 97.84903717041016 6917.3779296875 97.85829162597656 2813.216552734375 97.86286926269531 2965.885498046875 97.87153625488281 8403.662109375 97.88245391845703 4695.58837890625 97.89429473876953 4356.43701171875 97.90008544921875 4330.78173828125 97.90925598144531 4372.6240234375 97.92271423339844 7713.5126953125 97.9367446899414 3701.227294921875 97.9439926147461 4274.29833984375 97.95133972167969 6348.9716796875 101.05630493164062 2849.718994140625 103.72250366210938 3341.199462890625 109.02972412109375 3462.497314453125 111.6167984008789 3112.306884765625 119.03618621826172 3375.386962890625 119.13658905029297 2625.94482421875 120.21627807617188 9625.85546875 127.06388854980469 3765.466552734375 128.9762420654297 3318.366943359375 130.89498901367188 3409.30322265625 134.9878387451172 7523.99853515625 135.0446014404297 17886.533203125 136.60296630859375 3799.61572265625 136.60935974121094 4280.1611328125 136.62620544433594 5793.46142578125 136.63970947265625 5963.02978515625 136.6488494873047 6839.6826171875 136.66123962402344 5637.6787109375 136.67050170898438 4794.07421875 136.6967315673828 7716.97265625 136.709228515625 2915.66943359375 136.7228546142578 5849.93017578125 136.73709106445312 5007.7060546875 136.7718048095703 4162.39111328125 136.82046508789062 3605.95263671875 136.8269500732422 4240.0322265625 137.02383422851562 268419.625 137.05148315429688 4387.63916015625 138.37030029296875 3063.853759765625 141.28387451171875 4018.875 143.06712341308594 11614.330078125 145.75668334960938 2901.973388671875 147.44558715820312 3342.891357421875 151.03939819335938 93144.5546875 157.01766967773438 5185.80419921875 161.02359008789062 7786.4755859375 167.9630584716797 7718.0 175.03573608398438 2640.380615234375 177.47691345214844 3251.38818359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675803 PEPMASS=209.082077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValericAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5-34DiHydroxyPhenylValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCCCC(=O)O)O)O INCHI=InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) INCHIAUX=KTDWBJGUMIZRHU-UHFFFAOYSA-N PUBMED=49831816.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675803 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675803 SCANS=463 52.79419708251953 47790.91796875 52.93058395385742 53818.58984375 56.860862731933594 84665.0625 56.8701286315918 123422.0859375 56.87289810180664 84890.9765625 56.87651443481445 116044.8515625 56.88422393798828 163771.09375 56.88771438598633 64806.171875 56.88926315307617 56614.390625 56.89274215698242 95335.015625 56.89988327026367 74821.3671875 56.90327835083008 89578.6953125 56.907623291015625 84662.9375 56.91542434692383 64846.20703125 56.91843795776367 59129.0703125 56.92876434326172 87276.25 56.94181442260742 107691.2421875 57.96541213989258 50865.6875 63.15385437011719 78989.578125 69.23323059082031 60679.80078125 72.26178741455078 59568.0390625 73.0617446899414 110075.5703125 73.0849609375 78032.859375 73.12538146972656 79082.1328125 73.8485336303711 54694.66796875 81.20340728759766 59560.66015625 85.04280853271484 63712.3671875 86.87796783447266 60619.3828125 91.50466918945312 61432.83203125 92.49276733398438 51698.19921875 97.26698303222656 60433.21484375 97.28458404541016 84971.3984375 97.2939224243164 89992.5234375 97.34138488769531 70673.0078125 102.69644927978516 54729.1015625 103.47167205810547 54790.4921875 103.64458465576172 57110.515625 108.02234649658203 187138.125 108.27603912353516 56459.7109375 109.02999877929688 1492733.875 110.9091567993164 58090.4140625 111.04546356201172 120988.8046875 111.78521728515625 58853.296875 112.1754150390625 59963.4609375 117.88106536865234 71166.125 122.03783416748047 1071285.0 132.2225341796875 57272.52734375 133.56109619140625 54898.203125 135.04563903808594 28779756.0 135.0572509765625 160414.953125 135.06182861328125 141767.734375 135.0813446044922 292452.0 135.09556579589844 123560.328125 135.09970092773438 93784.1328125 135.8430938720703 71552.359375 135.8536834716797 96888.9453125 135.88662719726562 83121.453125 137.06134033203125 217489.65625 137.09768676757812 739290.875 138.2051544189453 52680.02734375 145.88502502441406 55664.07421875 147.08209228515625 4400732.0 149.06114196777344 184956.765625 156.14527893066406 52377.1171875 163.0767364501953 411534.4375 165.09263610839844 2661519.5 167.20367431640625 71616.125 168.4121856689453 58917.9375 173.06204223632812 76995.609375 190.98104858398438 100472.90625 190.98953247070312 139494.25 190.99679565429688 110563.859375 191.0054931640625 120058.625 191.01345825195312 138009.90625 191.02101135253906 177763.34375 191.03109741210938 143040.828125 191.0369110107422 217083.53125 191.0718536376953 35642016.0 191.10122680664062 143837.375 191.1105194091797 160967.40625 191.11611938476562 190768.0625 191.12490844726562 159045.9375 191.13279724121094 125485.90625 191.14100646972656 114972.4765625 191.1560516357422 154548.578125 191.18016052246094 105207.7578125 191.69766235351562 88116.0859375 192.18844604492188 65842.1484375 198.68275451660156 60157.51171875 199.1815185546875 89306.53125 202.89828491210938 75458.140625 202.9171600341797 68638.9765625 202.98348999023438 133054.21875 203.0445556640625 69533.625 203.08946228027344 78830.7734375 203.18048095703125 84331.3828125 209.0829620361328 270653.5 END IONS BEGIN IONS TITLE=CCMSLIB00006675804 PEPMASS=419.171478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValericAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5-34DiHydroxyPhenylValericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCCCC(=O)O)O)O INCHI=InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) INCHIAUX=KTDWBJGUMIZRHU-UHFFFAOYSA-N PUBMED=49831816.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675804 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675804 SCANS=470 120.14798736572266 2954.639404296875 135.84048461914062 3771.530517578125 135.88616943359375 4941.6484375 135.9996337890625 3135.51513671875 156.6886444091797 2926.803955078125 176.9857177734375 3300.145263671875 183.45960998535156 3205.035888671875 191.7038116455078 6275.30078125 198.4539794921875 5229.04638671875 199.17941284179688 6421.13134765625 202.8966522216797 4548.50341796875 202.92076110839844 3039.530517578125 202.9793243408203 5093.51318359375 203.04539489746094 3511.2333984375 203.08062744140625 4962.3828125 203.11097717285156 3400.01025390625 206.3838653564453 3984.15625 209.08224487304688 83836.5546875 212.60598754882812 3471.373046875 216.4717559814453 3331.303466796875 218.32717895507812 2978.738525390625 239.46304321289062 6253.7763671875 261.25457763671875 5788.72265625 273.5882263183594 3901.44091796875 273.6773986816406 3312.9833984375 279.29571533203125 4367.81103515625 283.8420715332031 8889.8466796875 307.58123779296875 5451.9990234375 340.1838684082031 18604.857421875 341.23370361328125 7669.9130859375 353.09051513671875 3723.99365234375 373.6999206542969 5330.955078125 410.4190368652344 3208.41162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675805 PEPMASS=209.082016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValericAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5-34DiHydroxyPhenylValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCCCC(=O)O)O)O INCHI=InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) INCHIAUX=KTDWBJGUMIZRHU-UHFFFAOYSA-N PUBMED=49831816.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675805 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675805 SCANS=537 55.387577056884766 98827.5859375 55.391319274902344 68039.578125 55.39924240112305 161464.8125 55.40265655517578 153932.609375 55.40814208984375 131005.8984375 55.413204193115234 103574.25 55.42064666748047 81002.78125 55.4235725402832 74199.3515625 55.4265022277832 71673.8203125 55.429412841796875 70115.28125 55.43791961669922 104818.609375 55.444644927978516 69450.8984375 55.4477653503418 85561.9921875 55.462772369384766 66203.234375 55.49851989746094 54080.74609375 60.308692932128906 57264.5859375 61.71281051635742 47465.87890625 62.605228424072266 57670.5234375 65.865234375 48405.99609375 69.003173828125 53108.73828125 71.15306091308594 72010.5703125 71.1587142944336 100429.5625 71.16608428955078 85985.953125 71.19155883789062 106755.5546875 71.20991516113281 75751.6875 71.22966766357422 65415.16015625 72.8428726196289 64536.79296875 73.9458236694336 52935.48046875 76.98213195800781 56947.70703125 85.15621948242188 89781.0625 87.04560852050781 100879.4609375 88.26945495605469 63972.1875 89.0619888305664 57217.08203125 89.35517120361328 62588.01171875 94.70198059082031 60771.015625 94.70703125 54407.0 94.73004913330078 99196.9296875 94.85487365722656 73360.6171875 96.01744079589844 57414.38671875 96.36275482177734 64689.46875 96.77003479003906 57789.1796875 102.64376831054688 71250.875 108.02220916748047 269384.34375 109.030029296875 1855516.875 110.93733215332031 56153.41015625 111.04553985595703 140226.734375 119.05020141601562 105818.0078125 122.03782653808594 1207572.5 123.0456314086914 143047.28125 132.3072967529297 62815.1796875 132.35366821289062 71425.890625 132.38648986816406 62761.03515625 135.01022338867188 136221.96875 135.0146942138672 162220.3125 135.01939392089844 170946.171875 135.02432250976562 252837.703125 135.02854919433594 137472.8125 135.04566955566406 33732948.0 135.06719970703125 176186.765625 135.07135009765625 202733.5625 135.0814971923828 398273.96875 137.06134033203125 374562.8125 137.09762573242188 777594.0625 138.26138305664062 59624.23046875 141.21771240234375 57294.21875 145.06607055664062 71526.5390625 147.08209228515625 5240101.5 149.06153869628906 271603.0 150.5038604736328 57953.44921875 163.07659912109375 527222.1875 164.3612518310547 57837.453125 165.09268188476562 3154886.75 167.41537475585938 91460.21875 170.10858154296875 69782.2265625 173.02110290527344 139767.609375 173.06085205078125 158489.671875 174.10955810546875 56822.28515625 181.08709716796875 137783.765625 190.97410583496094 95622.203125 190.98110961914062 117391.8203125 190.9897003173828 127695.828125 190.9967803955078 160808.640625 191.01324462890625 177246.5625 191.0210418701172 216875.21875 191.03631591796875 302027.1875 191.0448455810547 130153.2578125 191.0718994140625 41775132.0 191.1006317138672 215813.078125 191.11578369140625 230700.109375 191.12472534179688 190103.59375 191.13357543945312 151373.3125 191.140380859375 148695.359375 191.14894104003906 135187.109375 191.15660095214844 141992.25 191.1650848388672 95335.484375 191.1726531982422 101730.703125 191.20538330078125 72494.046875 191.212158203125 90106.6796875 197.6306610107422 67829.6796875 197.64353942871094 69170.203125 197.7047576904297 90991.6796875 197.74920654296875 53537.55078125 197.886962890625 74023.2421875 199.60751342773438 111855.5390625 206.68423461914062 84598.5234375 213.60696411132812 81635.53125 END IONS BEGIN IONS TITLE=CCMSLIB00006675806 PEPMASS=419.171448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValericAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5-34DiHydroxyPhenylValericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCCCC(=O)O)O)O INCHI=InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) INCHIAUX=KTDWBJGUMIZRHU-UHFFFAOYSA-N PUBMED=49831816.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675806 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675806 SCANS=538 110.86649322509766 4081.8671875 119.41874694824219 3492.407470703125 122.10432434082031 3726.09716796875 132.31460571289062 4504.87158203125 152.09725952148438 4076.05126953125 160.85411071777344 3578.846435546875 163.7167205810547 3745.143310546875 170.91676330566406 3469.898193359375 173.01815795898438 6134.66845703125 186.28152465820312 4078.48193359375 197.63113403320312 6477.2021484375 197.72044372558594 4965.2900390625 197.77664184570312 4169.69873046875 197.81349182128906 4156.0380859375 197.85897827148438 3468.116943359375 198.81690979003906 4953.83984375 199.60671997070312 5289.0087890625 205.6949005126953 3377.726318359375 209.0793914794922 5230.25244140625 213.60189819335938 4880.9052734375 225.22525024414062 3276.025634765625 256.17864990234375 3796.907958984375 256.2770080566406 3225.34228515625 261.5796813964844 3897.71142578125 281.91510009765625 3410.132080078125 283.8441162109375 11257.4853515625 340.6197509765625 16298.716796875 341.6575927734375 9886.71484375 353.1005859375 8578.20703125 371.3838195800781 4065.244140625 403.97772216796875 3773.106689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675807 PEPMASS=207.066452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValerolactone_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_34DiHydroxyPhenyl_gamma_Valerolactone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1C(=C(C=CC1CC2CCC(O2)=O)O)O INCHI=InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 INCHIAUX=ZNXXWTPQHVLMQT-UHFFFAOYSA-N PUBMED=45093080.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675807 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675807 SCANS=428 51.51018142700195 2864.108154296875 56.782711029052734 3396.288818359375 56.78630065917969 3312.953857421875 56.78902053833008 3211.421875 56.79282760620117 5866.83154296875 56.79524612426758 5608.17822265625 56.799346923828125 5800.1904296875 56.8039665222168 5578.69287109375 56.810333251953125 3943.0888671875 56.81379318237305 4877.330078125 56.81605911254883 4482.6875 56.82061767578125 4580.31005859375 56.8232307434082 5784.04638671875 56.83538818359375 4869.01220703125 56.844818115234375 3543.6875 56.857704162597656 3841.84228515625 56.86079025268555 4749.90966796875 56.87831497192383 2916.68115234375 57.0352897644043 6684.01025390625 62.65745544433594 2833.45849609375 63.79798889160156 2955.900146484375 72.95196533203125 3736.25390625 72.97237396240234 4687.94677734375 72.9832534790039 3940.53564453125 72.98594665527344 4623.83251953125 73.06061553955078 3597.619873046875 74.54456329345703 2991.331787109375 76.01358795166016 3623.689453125 79.99137878417969 4727.16015625 85.02997589111328 348671.25 86.3982925415039 2738.69482421875 93.03512573242188 4270.201171875 97.12442016601562 3989.694091796875 97.16615295410156 5124.85498046875 97.2224349975586 3008.195556640625 101.11284637451172 2807.155029296875 109.02999877929688 262953.90625 114.34236145019531 2828.44921875 116.4042739868164 3330.760009765625 119.32038879394531 2948.209228515625 120.14192199707031 3441.801025390625 121.0044937133789 3287.31103515625 121.00855255126953 5290.4560546875 121.03005981445312 834212.0625 122.4336166381836 2807.13037109375 123.04566192626953 76223.328125 128.17727661132812 3546.63232421875 135.64068603515625 4504.93603515625 135.64752197265625 3620.82568359375 139.7753143310547 3551.07421875 143.05123901367188 5723.337890625 159.03863525390625 3178.216552734375 160.00857543945312 3513.427734375 162.9840850830078 5326.1298828125 189.05604553222656 5722.154296875 191.6953125 5428.58056640625 198.44607543945312 4845.23583984375 199.16502380371094 6198.19091796875 199.5667266845703 3276.292724609375 202.61557006835938 4792.18994140625 202.6347198486328 4307.7822265625 202.66104125976562 3246.98974609375 202.69003295898438 5268.80712890625 202.7903594970703 3373.27734375 205.05123901367188 6268.6142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675808 PEPMASS=415.139862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValerolactone_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_34DiHydroxyPhenyl_gamma_Valerolactone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1C(=C(C=CC1CC2CCC(O2)=O)O)O INCHI=InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 INCHIAUX=ZNXXWTPQHVLMQT-UHFFFAOYSA-N PUBMED=45093080.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675808 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675808 SCANS=399 115.39359283447266 2743.17431640625 120.14321899414062 4351.1279296875 125.43256378173828 3240.0009765625 127.91848754882812 3154.443115234375 135.62197875976562 3439.10498046875 135.66717529296875 3666.9453125 135.68511962890625 2851.105712890625 135.7987060546875 3246.498046875 135.84442138671875 3751.7099609375 141.95281982421875 2943.026611328125 142.98056030273438 3999.22119140625 152.5111083984375 2996.6904296875 155.90695190429688 3349.6875 156.9230499267578 4025.180908203125 180.10040283203125 2957.099853515625 185.401123046875 3232.715576171875 191.6959686279297 4483.88134765625 198.4451446533203 3497.875244140625 199.165283203125 4520.146484375 202.65260314941406 3314.051513671875 202.73915100097656 3331.14013671875 202.79640197753906 3923.29052734375 202.81378173828125 4434.04296875 202.90089416503906 3198.494140625 203.02316284179688 2880.12890625 207.06640625 76806.8828125 236.5664825439453 3374.179443359375 239.45449829101562 3622.816650390625 280.8164978027344 3853.20458984375 280.8538818359375 3474.339599609375 282.5867004394531 3488.035888671875 283.8442687988281 8169.7470703125 307.5657653808594 4548.29931640625 335.1435241699219 4330.42333984375 340.09930419921875 18691.966796875 341.1585388183594 7807.724609375 341.200927734375 3847.909912109375 348.5303649902344 4061.401123046875 373.8970642089844 3381.452392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675809 PEPMASS=207.066284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValerolactone_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_34DiHydroxyPhenyl_gamma_Valerolactone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1C(=C(C=CC1CC2CCC(O2)=O)O)O INCHI=InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 INCHIAUX=ZNXXWTPQHVLMQT-UHFFFAOYSA-N PUBMED=45093080.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675809 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675809 SCANS=432 50.43757247924805 34895.26171875 55.264652252197266 37247.609375 55.27125549316406 106536.9765625 55.27348709106445 83566.4453125 55.278411865234375 96911.859375 55.283531188964844 98158.5078125 55.28699493408203 54832.703125 55.289974212646484 89960.625 55.292850494384766 69684.0234375 55.29883575439453 81488.5390625 55.303592681884766 63909.9140625 55.30665969848633 76521.0546875 55.32001876831055 64999.33203125 55.32767105102539 80088.3125 55.3397331237793 51785.12109375 55.345123291015625 51836.5625 55.35227966308594 74096.3828125 55.37544631958008 49056.96484375 57.035133361816406 198266.515625 58.85529327392578 36593.7421875 65.37521362304688 66126.09375 65.60124206542969 41935.03515625 67.81372833251953 36881.8046875 68.33949279785156 44922.234375 68.73466491699219 38408.56640625 70.98640441894531 49763.24609375 70.99205780029297 51226.515625 71.00458526611328 82211.9296875 71.00933074951172 75183.0859375 71.0145492553711 64953.54296875 71.01830291748047 60079.0703125 71.02833557128906 54150.51171875 71.05168151855469 42607.90625 71.06114196777344 49259.73046875 71.06998443603516 64341.2421875 71.08671569824219 52715.9765625 78.27322387695312 54122.453125 78.32552337646484 44605.08984375 78.84162139892578 43233.53125 82.5643081665039 39242.87890625 85.01685333251953 70237.2578125 85.01899719238281 61984.171875 85.02994537353516 12084887.0 85.03564453125 121520.28125 93.03507232666016 285946.9375 94.52621459960938 58088.9296875 94.5330810546875 67021.765625 94.62739562988281 52672.21875 102.42018127441406 36911.6640625 104.68156433105469 38774.4609375 108.18572235107422 40257.359375 109.02996063232422 9620281.0 117.92790222167969 44411.03515625 120.96864318847656 43913.5546875 120.97258758544922 52951.125 120.97673797607422 53449.296875 120.98033905029297 65088.90234375 120.98808288574219 112880.328125 120.99613189697266 120651.828125 121.00078582763672 103051.5859375 121.00836944580078 168602.5625 121.0124740600586 131599.296875 121.02999877929688 28923564.0 121.04227447509766 177654.0625 121.04864501953125 152553.46875 121.05364227294922 112273.0078125 121.05636596679688 111221.609375 121.06105041503906 92560.90625 121.06523895263672 92632.1796875 121.06846618652344 101367.3359375 121.07655334472656 80185.453125 121.08458709716797 76324.9921875 121.09324645996094 50688.484375 121.09679412841797 75567.4765625 123.0456314086914 2727214.75 132.0231475830078 59913.39453125 132.073486328125 45477.48046875 150.25100708007812 35796.38671875 150.2587432861328 41613.59375 159.04490661621094 103842.3125 159.86721801757812 43882.08203125 160.9791259765625 40759.24609375 161.57797241210938 45567.28515625 162.03411865234375 69449.6171875 163.07687377929688 96703.65625 173.04039001464844 78836.6953125 177.05587768554688 189052.09375 181.30435180664062 42626.55859375 189.05642700195312 145139.390625 189.29653930664062 40650.828125 194.98387145996094 39862.91796875 197.22186279296875 53460.984375 197.24314880371094 53531.72265625 197.2783966064453 63164.85546875 197.37998962402344 81240.8203125 197.4027099609375 46069.453125 197.4537353515625 52189.83203125 197.49525451660156 38802.4296875 206.6198272705078 54298.16796875 207.0630645751953 73029.328125 213.63026428222656 55735.7109375 219.88711547851562 45997.90234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675810 PEPMASS=415.140106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/34DiHydroxyPhenylValerolactone_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_34DiHydroxyPhenyl_gamma_Valerolactone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1C(=C(C=CC1CC2CCC(O2)=O)O)O INCHI=InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 INCHIAUX=ZNXXWTPQHVLMQT-UHFFFAOYSA-N PUBMED=45093080.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675810 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675810 SCANS=442 132.10377502441406 2765.22802734375 132.11306762695312 2822.1025390625 158.57261657714844 2887.9638671875 161.44546508789062 3205.5009765625 167.3700408935547 3231.715087890625 190.99771118164062 2600.74951171875 191.00367736816406 2633.506103515625 191.03201293945312 4864.68701171875 191.09471130371094 23003.248046875 191.1743927001953 4298.6982421875 191.2151336669922 3205.134765625 191.7185821533203 6907.6669921875 194.47128295898438 3306.727783203125 197.1373748779297 3181.582763671875 197.1721649169922 3115.39306640625 197.19296264648438 3039.91162109375 197.2987060546875 5109.57568359375 197.35093688964844 3273.084228515625 197.36769104003906 3696.563720703125 197.43251037597656 3890.100830078125 197.44642639160156 3278.372802734375 198.66830444335938 3919.006103515625 199.33560180664062 2988.7939453125 199.4864501953125 5602.0029296875 205.7471160888672 3506.241943359375 206.1350555419922 3434.978271484375 206.61817932128906 2674.396484375 206.62881469726562 3547.354736328125 207.0580596923828 6234.83837890625 216.0388946533203 3073.814208984375 239.10845947265625 4119.21533203125 239.4842071533203 6772.26806640625 244.0510711669922 2680.67431640625 259.480712890625 2635.3369140625 261.51068115234375 3885.155517578125 279.9933166503906 4801.515625 283.8452453613281 8194.1552734375 287.49066162109375 3704.7822265625 307.60296630859375 4774.08544921875 323.583740234375 3313.302978515625 326.1368408203125 4054.25927734375 340.632568359375 16592.783203125 341.5668029785156 6609.935546875 348.5517578125 3381.330078125 353.1161193847656 7899.9365234375 424.5644226074219 3604.28759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675811 PEPMASS=181.050537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675811 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675811 SCANS=390 51.0620002746582 3012.287109375 53.66592788696289 3207.93603515625 56.835350036621094 3554.658447265625 56.84252166748047 3029.076904296875 56.8498420715332 3614.19091796875 56.851295471191406 4628.24755859375 56.8529052734375 3040.423828125 56.85831832885742 3558.153564453125 56.864280700683594 12351.9189453125 56.86825180053711 21425.607421875 56.87094497680664 10044.5087890625 56.875980377197266 21850.4453125 56.879241943359375 25856.029296875 56.884056091308594 14049.921875 56.88774871826172 17741.931640625 56.89071273803711 2447.83837890625 56.893131256103516 9829.232421875 56.90049362182617 14779.1650390625 56.90372848510742 11875.26171875 56.90916442871094 8419.2783203125 56.91215515136719 12207.8896484375 56.9183349609375 9109.001953125 56.921634674072266 5598.34521484375 56.92441177368164 13795.7880859375 56.93092727661133 11483.34765625 56.93669509887695 8795.6142578125 56.9390983581543 4200.341796875 56.94304656982422 8619.5263671875 56.94916534423828 9377.8974609375 56.95559310913086 5938.6982421875 56.961570739746094 4449.15576171875 56.96878433227539 3853.267578125 56.975399017333984 3294.83251953125 59.903900146484375 3197.21484375 60.06563949584961 2906.554931640625 63.027469635009766 2997.522705078125 64.52999114990234 3254.160400390625 68.13460540771484 3044.576171875 69.03205108642578 3126.177978515625 69.04380798339844 2936.2392578125 69.175048828125 2919.424072265625 70.56050109863281 2530.03466796875 73.03359985351562 6699.19873046875 73.03964233398438 8430.525390625 73.0433349609375 7866.81298828125 73.0509262084961 13655.302734375 73.05773162841797 18208.13671875 73.06243133544922 7915.978515625 73.0682144165039 11400.255859375 73.07328796386719 5856.76025390625 73.07659149169922 3300.493408203125 73.08661651611328 9499.6201171875 73.09160614013672 8449.6455078125 73.09869384765625 5074.00732421875 73.10286712646484 8982.509765625 73.11211395263672 8211.0478515625 73.1209487915039 8586.146484375 73.12983703613281 5680.79833984375 73.14009857177734 3777.589111328125 73.14786529541016 5559.41748046875 73.16632080078125 3739.42822265625 85.00235748291016 14418.4853515625 85.01039123535156 3313.849365234375 87.07621765136719 3164.47802734375 88.44569396972656 2656.325439453125 97.2340316772461 6466.1474609375 97.23907470703125 5456.30517578125 97.25139617919922 9051.802734375 97.2616195678711 12458.705078125 97.26726531982422 7666.830078125 97.27725219726562 8328.40625 97.30599212646484 4196.72509765625 97.31722259521484 8569.626953125 97.33126831054688 5307.1279296875 97.34503173828125 6018.66259765625 97.35906219482422 5734.7822265625 97.37348175048828 4211.6513671875 97.38652801513672 4140.3125 101.36713409423828 3043.1435546875 105.15345764160156 2931.95703125 109.58959197998047 3005.580322265625 113.0615005493164 2805.234375 117.16859436035156 3688.98095703125 119.05021667480469 8489.435546875 120.36859130859375 5994.4951171875 120.46036529541016 2924.26708984375 135.0450897216797 14582.095703125 135.79318237304688 3095.91796875 135.79896545410156 3305.299072265625 135.8372344970703 9178.6884765625 135.8463897705078 6766.82958984375 135.86473083496094 7810.0537109375 135.88108825683594 6061.00048828125 135.8866424560547 6070.96875 135.89501953125 2995.744873046875 135.90501403808594 4906.27099609375 135.930419921875 6903.3935546875 135.93972778320312 4912.8193359375 135.95382690429688 4734.5263671875 136.7691650390625 3316.3466796875 136.7723846435547 3315.543701171875 136.9001922607422 3403.74462890625 136.90342712402344 3249.963134765625 136.9287872314453 5096.0517578125 136.93264770507812 4252.94677734375 136.93760681152344 5320.9365234375 136.94302368164062 3786.20947265625 136.94772338867188 4484.82470703125 136.9521026611328 6333.59423828125 136.96156311035156 7753.3662109375 136.97239685058594 4807.80908203125 136.9769744873047 6094.142578125 136.98133850097656 8376.08203125 136.98623657226562 8579.78125 136.99148559570312 7561.13818359375 136.99632263183594 7773.375 137.00083923339844 9519.15234375 137.00601196289062 10137.705078125 137.01039123535156 13018.6240234375 137.01608276367188 12298.6181640625 137.0201416015625 13850.7958984375 137.02513122558594 16205.9892578125 137.030029296875 17914.615234375 137.03501892089844 17866.783203125 137.03956604003906 21544.2109375 137.06077575683594 3662233.0 137.07762145996094 23256.08984375 137.08348083496094 18742.859375 137.08815002441406 17731.515625 137.0931396484375 15485.064453125 137.09765625 15450.6435546875 137.10301208496094 11636.40625 137.10736083984375 13960.2685546875 137.11245727539062 10383.99609375 137.1172637939453 9598.646484375 137.12245178222656 8266.298828125 137.12669372558594 10129.8623046875 137.1319580078125 8144.33203125 137.13682556152344 6651.3349609375 137.1415557861328 7737.21826171875 137.14625549316406 6716.68701171875 137.15118408203125 6619.49072265625 137.1653289794922 7340.92236328125 137.1711883544922 4606.85205078125 137.17530822753906 4863.923828125 137.18563842773438 4426.63720703125 137.18971252441406 5344.5517578125 137.19918823242188 5962.94482421875 141.3057403564453 3961.330322265625 143.24789428710938 7197.23095703125 143.2589111328125 3137.642822265625 143.2723846435547 2845.51708984375 157.2137908935547 4280.6396484375 163.04000854492188 53148.4765625 168.14028930664062 5236.7294921875 173.35360717773438 5436.98193359375 182.3846893310547 3458.51708984375 192.0529022216797 5748.90966796875 192.07044982910156 4127.74853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675812 PEPMASS=363.108093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675812 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675812 SCANS=393 85.0069580078125 12557.8193359375 88.4601058959961 3266.8037109375 88.70023345947266 3342.5390625 94.91350555419922 2989.09033203125 95.10591125488281 2807.48828125 97.218505859375 3896.871337890625 97.23486328125 4786.00146484375 97.24146270751953 5416.853515625 97.2620849609375 7396.16064453125 97.2679214477539 10883.4033203125 97.28670501708984 4574.51220703125 97.29298400878906 4178.77294921875 97.30103302001953 8638.982421875 97.31647491455078 9743.361328125 97.32522583007812 6875.2353515625 97.34213256835938 4266.880859375 97.34890747070312 4490.49365234375 97.35975646972656 5382.08984375 97.36900329589844 5117.25146484375 97.37771606445312 6242.22998046875 97.38567352294922 5639.60107421875 97.39807891845703 2943.317138671875 97.41548156738281 4698.0849609375 97.44281005859375 3865.403076171875 97.51871490478516 3112.591552734375 120.3660659790039 5841.27783203125 120.37239837646484 5349.85546875 120.3796157836914 4057.418212890625 127.92227172851562 2877.888671875 135.8400421142578 9327.654296875 135.8509521484375 6442.34375 135.88687133789062 6075.86376953125 135.91342163085938 5533.419921875 135.9224090576172 4151.31396484375 135.9384765625 7557.00244140625 135.95477294921875 5468.49267578125 135.9875946044922 5136.96533203125 136.08241271972656 3805.571533203125 137.06077575683594 30173.337890625 138.95803833007812 3709.606689453125 140.5918731689453 3213.226806640625 143.25233459472656 7557.74462890625 143.26254272460938 3984.842529296875 149.70860290527344 3120.2705078125 168.13888549804688 5540.1298828125 179.4679718017578 3258.369384765625 181.0504913330078 96867.6796875 192.04949951171875 4919.8466796875 192.06124877929688 6885.27099609375 192.07656860351562 5595.83251953125 198.7153778076172 6665.857421875 199.38381958007812 10717.8623046875 202.49176025390625 3489.28173828125 202.89584350585938 3445.127197265625 202.9111785888672 8537.015625 202.93455505371094 4361.83935546875 202.96461486816406 6821.6015625 202.98263549804688 6750.66455078125 203.03160095214844 8403.7646484375 203.0972137451172 8276.5888671875 203.12608337402344 3952.11865234375 203.14141845703125 8939.8291015625 203.17587280273438 8615.724609375 203.2254180908203 4556.208984375 207.57847595214844 5630.982421875 214.3248748779297 3658.414794921875 239.90977478027344 7326.02880859375 262.65899658203125 3411.447021484375 262.7161865234375 6902.97900390625 262.890380859375 2888.62158203125 273.594970703125 6262.50732421875 279.87786865234375 3879.766845703125 280.0111389160156 3207.107421875 280.0303039550781 4114.619140625 280.9439697265625 3189.77587890625 281.2336120605469 3649.661376953125 281.3570251464844 3494.106689453125 281.8580627441406 3589.485107421875 283.8458251953125 10427.41015625 289.2695007324219 3395.582275390625 308.1543884277344 4457.80810546875 316.97412109375 18093.3203125 335.5393371582031 6253.6015625 335.60528564453125 4847.1279296875 338.5581970214844 3213.8349609375 339.988037109375 5455.29052734375 340.0272216796875 26487.390625 340.0774230957031 4324.6201171875 343.1392517089844 7788.4931640625 344.9684753417969 12656.8876953125 360.4009094238281 3479.441162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675813 PEPMASS=385.090149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675813 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675813 SCANS=394 97.21623229980469 5086.85302734375 97.22389221191406 4849.39111328125 97.2329330444336 4769.48486328125 97.23800659179688 3024.944580078125 97.25050354003906 6830.8828125 97.26345825195312 5728.77783203125 97.26991271972656 7022.05078125 97.27581024169922 6681.84716796875 97.28565979003906 9912.53515625 97.29265594482422 4117.0849609375 97.31221771240234 4223.646484375 97.32275390625 5205.61572265625 97.33234405517578 6141.04052734375 97.33998107910156 5187.02880859375 97.34934997558594 7330.09912109375 97.35717010498047 4299.1103515625 97.3614501953125 3861.514892578125 97.36797332763672 4417.09033203125 97.37751770019531 5132.0615234375 97.38544464111328 2692.6904296875 97.38917541503906 3133.0576171875 97.39561462402344 4887.3671875 97.40596771240234 3925.76025390625 97.46063995361328 3055.33642578125 110.93653106689453 3651.337646484375 117.85023498535156 3029.71533203125 120.37451171875 8821.42578125 121.7720947265625 3837.722900390625 123.45055389404297 2703.82080078125 135.77615356445312 5389.48876953125 135.78811645507812 3522.17724609375 135.80197143554688 4391.064453125 135.8213653564453 6528.548828125 135.8518524169922 5827.4736328125 135.86734008789062 4121.87353515625 135.87966918945312 6084.78662109375 135.89747619628906 6443.2841796875 135.92343139648438 4620.28076171875 135.94589233398438 3767.513916015625 135.95819091796875 4545.001953125 140.0587158203125 3696.68408203125 143.2560577392578 11064.7802734375 148.04966735839844 3131.490234375 148.16017150878906 3484.283203125 152.90631103515625 3479.625732421875 168.14349365234375 3456.97802734375 173.3394317626953 3696.217041015625 192.0661163330078 8841.154296875 195.38327026367188 3553.30126953125 196.9510498046875 3436.808837890625 198.71629333496094 7639.56103515625 199.38140869140625 11622.8681640625 202.78883361816406 3102.74169921875 202.81788635253906 4500.34765625 202.87945556640625 5919.1630859375 202.90371704101562 5672.51953125 202.93836975097656 10622.8115234375 202.9576873779297 3809.239501953125 202.98187255859375 7767.4638671875 202.9950714111328 5074.73193359375 203.01156616210938 5575.4775390625 203.032470703125 39857.5078125 203.06149291992188 6799.37353515625 203.10137939453125 5744.99169921875 203.14767456054688 6789.61474609375 203.168212890625 3711.386962890625 203.18666076660156 4648.5927734375 207.5864715576172 3729.073974609375 213.99696350097656 3582.269287109375 224.50779724121094 3789.302001953125 239.9156494140625 9547.8203125 262.7271423339844 5885.0009765625 271.3763427734375 2916.66552734375 278.21337890625 3975.431884765625 280.00469970703125 5252.42236328125 280.23553466796875 3356.774658203125 280.56842041015625 5042.259765625 283.8465881347656 9610.6376953125 297.7237548828125 3044.06494140625 297.9115905761719 3350.42919921875 302.3185119628906 4459.2685546875 308.1602478027344 5103.88427734375 335.3835754394531 4345.53515625 335.4648742675781 4581.7001953125 335.49139404296875 5131.12353515625 335.5822448730469 5604.30908203125 335.7576599121094 4288.12255859375 339.91864013671875 3854.2744140625 339.9574890136719 5849.87939453125 340.0145568847656 29268.919921875 340.07464599609375 4600.15185546875 340.1188049316406 5097.39501953125 343.15386962890625 12126.3037109375 348.9507751464844 3448.383056640625 353.7557373046875 5530.1083984375 384.11376953125 6161.59033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675814 PEPMASS=181.049896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675814 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675814 SCANS=479 51.11876678466797 3049.796630859375 55.35226821899414 2664.2265625 56.528438568115234 3918.186767578125 57.24031066894531 3501.785888671875 57.24306106567383 3888.303466796875 57.24656677246094 5416.1162109375 57.25235366821289 6193.0859375 57.25697708129883 14371.4404296875 57.25885772705078 15613.5751953125 57.27033996582031 24908.517578125 57.27214813232422 19549.927734375 57.27568435668945 14462.0126953125 57.28012466430664 8884.0830078125 57.28236770629883 12727.736328125 57.28493118286133 6633.158203125 57.28765869140625 16592.654296875 57.2908821105957 9767.6240234375 57.2955207824707 20395.958984375 57.30031204223633 7327.43212890625 57.303924560546875 9500.611328125 57.30794906616211 12396.814453125 57.316837310791016 13266.146484375 57.32406997680664 11307.75 57.328369140625 9448.90625 57.33414840698242 4309.5537109375 57.336875915527344 13083.1279296875 57.34023666381836 7238.43994140625 57.3468132019043 5123.76953125 57.34953308105469 8591.373046875 57.352909088134766 3984.465576171875 57.35638427734375 4510.0908203125 57.35959243774414 4065.544189453125 57.362335205078125 6261.4970703125 57.374908447265625 4908.08740234375 57.38733673095703 3437.244140625 57.562339782714844 3182.123046875 69.7743911743164 3199.788330078125 73.53612518310547 5236.60400390625 73.54064178466797 9841.1083984375 73.5532455444336 6559.6884765625 73.55957794189453 16965.13671875 73.57042694091797 5903.37939453125 73.57373809814453 8117.4736328125 73.57758331298828 8364.8671875 73.58182525634766 8655.3642578125 73.58697509765625 3339.438232421875 73.59315490722656 12629.7685546875 73.60096740722656 6996.6533203125 73.6049575805664 9683.654296875 73.61062622070312 5741.19580078125 73.6163101196289 4636.6240234375 73.61907958984375 3337.12744140625 73.62330627441406 5081.42236328125 73.62670135498047 7070.81298828125 73.63533782958984 7154.2099609375 73.64523315429688 8780.0810546875 73.64994049072266 3080.212646484375 73.6536865234375 5777.0625 73.66380310058594 5129.02001953125 73.66820526123047 4096.34765625 73.67146301269531 4988.22021484375 78.11225891113281 3755.653076171875 79.09355926513672 2951.883544921875 84.93220520019531 2952.36572265625 84.94129943847656 16476.376953125 88.25186157226562 4020.347900390625 89.46443939208984 3322.464599609375 93.5127182006836 3589.820068359375 93.55867767333984 2978.94921875 94.0237045288086 3243.724365234375 97.89839935302734 4870.10595703125 97.91754913330078 4855.787109375 97.92777252197266 12771.1640625 97.94129943847656 4320.8701171875 97.94847869873047 7780.0908203125 97.95589447021484 8650.2333984375 97.96843719482422 3671.233154296875 97.97303009033203 2835.82421875 97.97925567626953 8037.80517578125 97.9921875 6428.14111328125 98.00491333007812 5070.13623046875 98.01579284667969 4416.984375 98.0213623046875 4129.865234375 98.03175354003906 7014.29296875 98.04425048828125 4521.46923828125 98.06031036376953 4728.98046875 98.06665802001953 3622.231201171875 98.08821105957031 4896.3525390625 102.77406311035156 3253.7958984375 119.05006408691406 3913.84033203125 120.21824645996094 5093.88330078125 135.04420471191406 6081.14501953125 136.48904418945312 2891.41796875 136.4960479736328 2991.321044921875 136.7682342529297 7255.04443359375 136.77532958984375 7571.01123046875 136.7977752685547 5975.0048828125 136.81036376953125 7971.2734375 136.82046508789062 5700.26171875 136.82916259765625 3791.450927734375 136.83514404296875 4347.513671875 136.84933471679688 6391.71630859375 136.86520385742188 7828.2314453125 136.87249755859375 8908.4384765625 136.88131713867188 3750.01416015625 136.888916015625 8553.5810546875 136.93174743652344 7676.46728515625 136.94517517089844 4292.568359375 136.9517059326172 3973.738037109375 136.989501953125 3864.6904296875 136.9936065673828 4494.869140625 136.99920654296875 3998.142822265625 137.00833129882812 3986.05908203125 137.0131378173828 4362.6923828125 137.02061462402344 6158.9052734375 137.0286102294922 12199.958984375 137.03799438476562 10375.7080078125 137.06016540527344 1867081.125 137.0760498046875 8284.5966796875 137.08599853515625 10252.9072265625 137.09622192382812 9584.4794921875 137.1058807373047 6732.328125 137.11521911621094 5298.60888671875 137.1186065673828 3662.31591796875 137.12356567382812 3090.2236328125 142.10479736328125 3103.96044921875 143.00390625 3099.092529296875 143.059326171875 6656.5869140625 143.0696258544922 4107.1611328125 163.03939819335938 24070.677734375 167.35467529296875 3397.780517578125 181.0462646484375 4010.85791015625 183.35415649414062 3304.436767578125 191.79669189453125 5245.083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675815 PEPMASS=363.106903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675815 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675815 SCANS=482 89.68121337890625 3560.535888671875 97.90693664550781 3222.158935546875 97.91435241699219 3109.81787109375 97.9366455078125 10482.0146484375 97.94523620605469 11469.4072265625 97.95637512207031 5487.22216796875 97.9639892578125 7158.88232421875 97.97520446777344 5416.68701171875 97.98124694824219 6306.85498046875 97.99555206298828 6554.5126953125 98.01335144042969 5810.806640625 98.02168273925781 4401.33935546875 98.0426025390625 6631.36962890625 98.04925537109375 3525.730224609375 98.07122802734375 5416.23828125 98.07742309570312 4975.4384765625 102.06305694580078 3206.033935546875 107.90885162353516 3008.7275390625 120.2152328491211 9383.6435546875 136.77444458007812 3443.635009765625 136.78965759277344 9350.232421875 136.83775329589844 9466.3369140625 136.85415649414062 6378.81689453125 136.8765411376953 6943.20947265625 136.89224243164062 5574.19775390625 136.9051055908203 5990.73046875 136.95114135742188 5247.29833984375 136.9593963623047 2787.113037109375 137.06015014648438 157268.3125 143.06687927246094 8496.11328125 145.12567138671875 3193.68603515625 150.2591552734375 2922.943115234375 155.04840087890625 3177.251953125 157.0183563232422 3429.587890625 158.62033081054688 2959.6279296875 167.94863891601562 4530.81494140625 181.049560546875 431063.40625 182.62664794921875 3163.039794921875 191.81263732910156 8306.4345703125 198.56704711914062 7340.47998046875 199.225830078125 8691.41015625 200.41946411132812 2654.032958984375 203.9017333984375 3411.85986328125 204.28700256347656 4088.28564453125 204.32708740234375 7992.06201171875 204.35751342773438 6809.681640625 204.4048309326172 8098.7607421875 204.43829345703125 5768.232421875 204.45252990722656 4584.72607421875 204.4793701171875 5948.373046875 204.50537109375 8479.7236328125 204.52886962890625 3768.691650390625 204.55990600585938 3915.91943359375 204.59034729003906 6873.80322265625 207.3000030517578 2929.606689453125 207.34642028808594 4368.0087890625 212.7613525390625 3194.65771484375 239.4112548828125 3306.748046875 239.59820556640625 6737.31298828125 244.74020385742188 3565.8896484375 262.42254638671875 6186.427734375 280.6645202636719 3962.80029296875 280.81048583984375 3633.74462890625 280.8670959472656 3113.06689453125 281.4737548828125 4080.889404296875 283.76513671875 3073.191162109375 283.84637451171875 11971.947265625 307.7452087402344 4508.25439453125 316.97235107421875 8075.265625 335.0345153808594 3791.065673828125 337.794921875 2851.892822265625 337.87158203125 4965.51416015625 337.982177734375 4031.9873046875 338.02825927734375 4283.52197265625 338.0966491699219 5283.00341796875 339.2461853027344 3468.5791015625 339.7051086425781 3450.565673828125 339.724853515625 2865.8935546875 339.76934814453125 27989.986328125 339.8963928222656 3248.1357421875 342.7538757324219 8565.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675816 PEPMASS=385.088715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/35_DihydroxyHydroCinnamicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675816 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675816 SCANS=483 97.92366790771484 4734.14013671875 97.92752075195312 6505.10107421875 97.9360122680664 8870.03515625 97.94230651855469 9933.6484375 97.95240783691406 6797.7587890625 97.95740509033203 7711.73681640625 97.96406555175781 4584.08984375 97.9735336303711 4472.33544921875 97.98478698730469 6815.2861328125 98.00106811523438 6705.20068359375 98.01302337646484 5762.18798828125 98.0323486328125 3669.864990234375 98.03997039794922 6616.85205078125 98.05188751220703 4036.929443359375 98.05999755859375 3998.243408203125 98.06924438476562 5163.9501953125 102.34281921386719 3061.856689453125 110.31965637207031 2832.81201171875 120.21662139892578 4831.576171875 136.0525360107422 8758.943359375 136.78660583496094 8598.044921875 136.80972290039062 7454.41162109375 136.83067321777344 6236.77001953125 136.84832763671875 5799.37158203125 136.8571014404297 6423.076171875 136.88302612304688 7760.81689453125 136.90182495117188 6755.55712890625 136.9291534423828 5491.08984375 136.9483184814453 4270.91796875 143.06277465820312 5628.29443359375 143.07066345214844 4679.310546875 144.1608123779297 3800.384033203125 167.93528747558594 3323.36279296875 167.9506072998047 5255.39599609375 172.98353576660156 3366.90576171875 174.76121520996094 2897.196044921875 181.05198669433594 4164.4775390625 185.0210723876953 90359.5 191.81427001953125 7761.123046875 198.56243896484375 5287.12548828125 198.61251831054688 4009.698486328125 198.91265869140625 2983.561767578125 199.22567749023438 11447.69140625 202.93898010253906 4178.95068359375 202.96697998046875 5883.46435546875 202.9832000732422 9900.568359375 202.9984588623047 7982.72119140625 203.03143310546875 1703841.875 203.05804443359375 5694.9248046875 203.06983947753906 10198.1044921875 203.08677673339844 7226.666015625 203.10423278808594 6107.3642578125 203.11245727539062 4930.06201171875 203.12966918945312 3527.030517578125 204.31112670898438 5270.17431640625 204.33575439453125 7506.1982421875 204.35630798339844 5992.7958984375 204.3961944580078 7834.2724609375 204.42491149902344 6431.6181640625 204.4422607421875 4462.54541015625 204.4548797607422 6553.63720703125 204.4907684326172 7815.91796875 204.50018310546875 8138.59521484375 204.5414581298828 4542.92138671875 204.5824737548828 7205.4833984375 204.6679229736328 4126.6416015625 207.3468017578125 5803.08203125 239.60157775878906 5181.7822265625 247.7938690185547 3471.760009765625 262.4215087890625 5586.60205078125 270.28094482421875 4051.2109375 273.59820556640625 5737.6865234375 279.9015197753906 3815.017333984375 279.95135498046875 5346.845703125 280.6318664550781 3329.05859375 282.5457458496094 3279.872314453125 283.8478088378906 8476.57421875 295.24053955078125 3629.262939453125 337.6810302734375 3843.32861328125 337.8166809082031 4047.0830078125 337.83245849609375 4139.5888671875 338.06011962890625 3069.357666015625 338.0879821777344 3723.137939453125 338.96600341796875 4586.8916015625 339.0067138671875 14929.84765625 339.6687927246094 4749.92626953125 339.73248291015625 3382.863525390625 339.77044677734375 27073.62109375 339.86907958984375 3817.580810546875 342.7570495605469 7920.63818359375 367.06884765625 7762.97509765625 379.5703125 3321.206787109375 384.15911865234375 4876.05859375 395.4048156738281 3459.792724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675817 PEPMASS=179.033493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675817 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675817 SCANS=766 51.45764923095703 3285.658203125 55.890655517578125 2517.003173828125 57.82451248168945 4438.8828125 57.83329772949219 4296.66064453125 57.83518600463867 4009.037109375 57.84407043457031 3664.921875 57.84773254394531 4495.55029296875 57.873756408691406 3723.23974609375 57.88618469238281 3565.42724609375 57.94054412841797 3229.8388671875 58.17668914794922 3303.08251953125 60.87928771972656 3047.413818359375 63.62141799926758 2781.271728515625 65.03946685791016 7679.88232421875 67.01840209960938 4107.298828125 67.83602142333984 3153.455078125 73.78361511230469 2833.39013671875 73.80243682861328 4927.60107421875 73.8111343383789 4357.05517578125 73.82937622070312 5276.802734375 73.8447036743164 3760.284423828125 74.28589630126953 4085.413330078125 74.31140899658203 2903.966064453125 74.31365203857422 2460.910888671875 74.3226547241211 2933.37841796875 79.0185317993164 8878.466796875 81.03446960449219 7732.65283203125 84.94847106933594 4486.88720703125 91.01854705810547 62747.5 92.02625274658203 17929.931640625 93.03418731689453 137513.453125 95.01345825195312 37468.08203125 98.89566040039062 3895.007568359375 106.04194641113281 140707.15625 107.0079116821289 8011.8740234375 107.01079559326172 5513.7568359375 107.02457427978516 12092.384765625 107.02760314941406 8454.5361328125 107.0345458984375 15787.244140625 107.03816986083984 12396.7314453125 107.04105377197266 11407.6123046875 107.04965209960938 2194036.75 107.06139373779297 8880.9287109375 107.06460571289062 8960.6533203125 107.07475280761719 9266.837890625 107.07786560058594 8012.21435546875 108.02104187011719 76602.4296875 109.02887725830078 30755.337890625 109.46228790283203 3423.48046875 119.54044342041016 3259.568603515625 120.02104949951172 81712.2890625 121.0288314819336 370276.15625 135.04428100585938 39024.99609375 138.15992736816406 3472.59423828125 138.2680206298828 3121.076171875 142.86561584472656 4458.7451171875 148.28317260742188 3599.651123046875 151.03907775878906 287850.03125 160.3700714111328 3546.60888671875 165.59591674804688 3200.98876953125 165.99774169921875 4343.38037109375 166.03123474121094 3270.111572265625 166.06396484375 6505.947265625 166.0863800048828 2871.5078125 166.79034423828125 4057.459228515625 167.78785705566406 5829.3037109375 170.85195922851562 2994.513916015625 179.03448486328125 9324.59765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675818 PEPMASS=359.074524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675818 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675818 SCANS=322 111.15098571777344 3114.800537109375 113.83049011230469 3262.8720703125 116.51728820800781 2964.407958984375 119.12831115722656 3784.27587890625 122.20341491699219 2956.363037109375 125.63933563232422 3015.248046875 132.15744018554688 2840.85791015625 138.1600799560547 4053.52490234375 143.12515258789062 2987.134765625 166.0106964111328 3272.9501953125 166.10028076171875 8584.3916015625 166.1239013671875 5140.16455078125 167.78343200683594 4712.40966796875 171.72958374023438 2967.94091796875 179.031982421875 3808.79638671875 183.03311157226562 3417.564208984375 199.03773498535156 4649.11279296875 206.2993927001953 4189.86865234375 206.36387634277344 2976.061279296875 206.3814697265625 5327.01806640625 207.14251708984375 5713.29150390625 223.9785614013672 3600.156494140625 254.24618530273438 3708.068359375 307.3257141113281 5663.2060546875 334.8716125488281 3364.548583984375 337.3835754394531 4553.00244140625 339.86663818359375 13634.71484375 341.3701171875 3717.46533203125 342.4146728515625 7878.947265625 358.1926574707031 3624.455810546875 359.660400390625 3102.55078125 366.6460266113281 3168.94140625 369.8621520996094 3486.148681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006675819 PEPMASS=381.056274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675819 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675819 SCANS=416 98.65486907958984 3535.586181640625 98.82723999023438 5165.18017578125 106.04164123535156 13556.80859375 124.11808776855469 3589.114501953125 136.30938720703125 3696.976806640625 138.0347137451172 5652.0263671875 142.86126708984375 4265.5087890625 146.17962646484375 4030.568359375 162.24752807617188 3730.00341796875 166.0626678466797 10247.9228515625 166.1162109375 5779.46728515625 179.03359985351562 354595.5 200.1909942626953 4425.771484375 201.01536560058594 525277.1875 201.6609649658203 3535.758056640625 206.18804931640625 4319.08837890625 206.2132110595703 3340.453857421875 208.9722137451172 4145.4052734375 214.41053771972656 3535.157470703125 253.73793029785156 4199.67724609375 262.1690673828125 6319.8564453125 307.3106994628906 4797.34716796875 309.0611572265625 4080.0498046875 339.8356018066406 12224.71875 340.98931884765625 4308.578125 342.4245910644531 4666.8818359375 388.7367858886719 3333.38134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675820 PEPMASS=179.033554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675820 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675820 SCANS=762 57.807838439941406 13394.767578125 57.81100082397461 7191.32861328125 57.82032012939453 9137.5517578125 57.827110290527344 14012.3837890625 57.8369140625 6606.23095703125 57.84981918334961 6480.57958984375 57.862586975097656 6064.75537109375 57.864803314208984 6288.54248046875 61.285003662109375 7139.4453125 62.7982063293457 7820.90966796875 70.53001403808594 7319.68701171875 73.74114227294922 12313.4404296875 73.75466918945312 20441.18359375 73.77255249023438 9455.1455078125 73.78218078613281 8315.0478515625 74.28116607666016 7400.3525390625 74.31014251708984 7944.71484375 79.01863098144531 17991.95703125 79.06124114990234 6489.390625 79.2106704711914 6950.78759765625 80.43286895751953 7166.71240234375 81.03425598144531 20368.7734375 85.62589263916016 7409.44384765625 85.8407211303711 7872.8798828125 88.40425872802734 6376.37939453125 90.40650177001953 7868.4462890625 91.01868438720703 128164.3203125 92.02654266357422 22127.060546875 93.03433990478516 278143.21875 95.01358795166016 78803.4140625 98.87152862548828 8830.0810546875 98.89735412597656 8330.2958984375 98.90972137451172 8597.708984375 104.5268325805664 6844.8154296875 105.06537628173828 6729.046875 106.04205322265625 296627.75 107.02130889892578 15840.7939453125 107.02445983886719 23650.98046875 107.02792358398438 19831.546875 107.03118133544922 30276.998046875 107.03488159179688 18951.240234375 107.03797149658203 38679.99609375 107.0497817993164 4552579.0 107.05953216552734 24147.341796875 107.06478881835938 35417.31640625 107.06758880615234 21962.326171875 107.07150268554688 21656.9375 107.0745620727539 22598.134765625 107.09160614013672 14121.4306640625 107.09456634521484 8416.6640625 108.02127075195312 161897.40625 109.02902221679688 61871.71484375 120.02119445800781 157720.84375 121.02900695800781 783138.4375 122.49765014648438 7266.97314453125 135.0443878173828 80847.0625 138.160888671875 8020.763671875 142.86256408691406 10049.3330078125 151.03929138183594 592485.0625 155.01084899902344 6454.59814453125 157.15821838378906 6953.4150390625 165.9175262451172 8732.6708984375 165.93023681640625 11148.9462890625 165.9496307373047 11292.8984375 165.96463012695312 13311.3046875 166.03981018066406 6122.3603515625 166.0496826171875 9525.7568359375 187.870849609375 7400.0341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675821 PEPMASS=359.074432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675821 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675821 SCANS=350 89.26260375976562 2989.4931640625 92.6547622680664 3111.61572265625 98.94635772705078 3468.060791015625 102.95146179199219 3194.8232421875 104.1777572631836 3430.811767578125 117.21813201904297 2922.9365234375 120.72429656982422 3544.208984375 121.64098358154297 3123.353271484375 132.73805236816406 2874.31640625 138.2583465576172 3759.1396484375 138.3066864013672 3598.65673828125 142.8580780029297 4425.12060546875 144.96986389160156 3075.729248046875 153.4442901611328 3808.348876953125 164.1276397705078 3236.56005859375 165.98822021484375 9394.5146484375 166.01856994628906 5846.470703125 166.0336151123047 3764.15771484375 167.09426879882812 3768.45068359375 179.02816772460938 6831.2294921875 191.5336456298828 6088.50927734375 198.34133911132812 4434.74951171875 206.35870361328125 3946.5888671875 206.38209533691406 4975.07080078125 206.45553588867188 4166.01171875 207.12603759765625 5154.5068359375 222.69332885742188 3251.8857421875 231.0728302001953 3128.548828125 238.09315490722656 2716.62451171875 251.79220581054688 3289.57861328125 253.55433654785156 3337.001220703125 262.146728515625 4880.45703125 290.2994384765625 3548.2666015625 307.3028869628906 3306.426513671875 339.7874450683594 12670.1416015625 341.67144775390625 3429.900146484375 342.39300537109375 7710.8232421875 348.786865234375 3966.7841796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675822 PEPMASS=381.056885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675822 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675822 SCANS=779 90.23808288574219 3328.0859375 97.30877685546875 3401.16015625 98.88776397705078 4201.26953125 98.97693634033203 4174.28564453125 106.04174041748047 21021.86328125 107.04981994628906 4804.8740234375 108.91848754882812 2913.537109375 130.66659545898438 3409.637451171875 138.13275146484375 4097.857421875 142.85658264160156 3946.216064453125 157.5437469482422 3072.497802734375 163.6937713623047 3491.7353515625 164.16363525390625 3690.95947265625 166.00228881835938 8421.3740234375 166.01673889160156 5909.63916015625 166.0351104736328 5372.125 166.0499267578125 7538.72607421875 167.7025909423828 3806.986572265625 179.03367614746094 502630.25 180.39244079589844 4012.7021484375 199.01551818847656 4539.0380859375 200.98704528808594 4301.03369140625 201.01544189453125 775560.875 206.3095703125 3401.58447265625 207.11534118652344 4135.25537109375 208.2813262939453 3884.859619140625 240.57012939453125 3230.75390625 262.1308288574219 4740.884765625 296.76715087890625 3382.434326171875 309.05926513671875 10759.673828125 309.4606628417969 3739.845703125 320.27178955078125 3139.76220703125 339.70257568359375 3664.009521484375 339.7988586425781 8996.560546875 339.83935546875 7688.3896484375 340.9954528808594 3261.6533203125 342.38067626953125 7190.49462890625 348.5174255371094 3742.260009765625 380.3766784667969 3604.539794921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675823 PEPMASS=179.033524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675823 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675823 SCANS=402 56.811920166015625 36656.9609375 59.09682846069336 31639.498046875 59.48373794555664 32332.43359375 59.490230560302734 36704.77734375 59.49714279174805 50995.5625 59.50701141357422 54366.04296875 59.5335807800293 34192.1484375 59.547054290771484 46465.45703125 59.558502197265625 36188.796875 59.87897491455078 30421.2578125 65.03973388671875 59740.7734375 73.62113189697266 44612.82421875 73.73351287841797 74858.1796875 73.74488067626953 116802.421875 73.75780487060547 62337.9140625 76.41743469238281 51645.140625 76.42704010009766 66017.0625 79.01861572265625 129336.6015625 79.58734130859375 34505.1953125 81.03426361083984 103623.4453125 91.0186538696289 734716.75 92.02616119384766 164433.21875 93.03428649902344 1597832.375 95.01349639892578 403986.875 98.86128234863281 39605.46875 101.73951721191406 30883.986328125 101.74372100830078 30106.568359375 106.04202270507812 1386260.375 107.00114440917969 90851.765625 107.00396728515625 48740.97265625 107.01459503173828 95142.3984375 107.01752471923828 70791.8828125 107.0245361328125 129655.921875 107.02761840820312 97647.09375 107.0313491821289 159091.40625 107.03423309326172 116287.890625 107.03797912597656 152468.015625 107.04974365234375 24855342.0 107.06114959716797 82505.7734375 107.06805419921875 126917.359375 107.07125854492188 129244.28125 107.08158874511719 112632.71875 107.08423614501953 60086.2109375 108.02119445800781 834982.875 109.02896881103516 359523.875 120.02115631103516 755826.625 121.02894592285156 4212303.0 127.63134765625 36143.7109375 130.6996612548828 37439.7109375 135.04443359375 469059.15625 137.02406311035156 62310.73046875 142.09121704101562 44937.0 142.85145568847656 40809.01953125 143.84707641601562 38300.4921875 151.0392303466797 3259332.75 153.7030792236328 37762.90625 156.03262329101562 41237.796875 164.0091094970703 35166.79296875 165.88623046875 57742.21484375 165.9270782470703 137310.75 165.9959259033203 36975.89453125 179.03329467773438 440113.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006675824 PEPMASS=359.07431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675824 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675824 SCANS=888 91.09486389160156 3054.73095703125 91.54315185546875 3035.9150390625 91.9411392211914 3026.5322265625 93.20976257324219 2593.441650390625 94.84523010253906 3434.74560546875 101.7720718383789 3091.854248046875 107.04984283447266 4537.94482421875 130.6365509033203 3657.472412109375 136.31231689453125 3113.87744140625 142.8563995361328 3557.29736328125 154.28765869140625 3048.20263671875 165.93614196777344 4911.28466796875 165.94940185546875 7550.39990234375 165.96424865722656 6422.97021484375 165.98373413085938 8532.6318359375 165.99658203125 4007.31005859375 177.51907348632812 3005.80322265625 179.03359985351562 442189.5 191.53372192382812 4096.8955078125 195.53021240234375 3627.220947265625 197.81834411621094 4824.22900390625 198.45907592773438 4600.02880859375 206.8316192626953 4548.015625 208.27220153808594 3332.418212890625 212.31027221679688 2702.29296875 212.32322692871094 2914.171630859375 212.48167419433594 4220.11181640625 218.85809326171875 3339.581787109375 238.22537231445312 3140.68896484375 239.25193786621094 3847.269775390625 246.96571350097656 3599.067138671875 281.940185546875 2927.386474609375 291.4027404785156 3477.1044921875 299.3818054199219 3002.640625 332.7808532714844 3685.699951171875 339.6595764160156 14225.66796875 341.9027099609375 4400.79638671875 351.3319396972656 3920.58984375 351.8515625 3331.92333984375 357.5850830078125 3318.972900390625 369.7856750488281 3420.790771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675825 PEPMASS=381.056213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675825 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675825 SCANS=887 101.12469482421875 2787.143310546875 101.30077362060547 3688.570556640625 101.80890655517578 4744.126953125 102.28307342529297 2762.0546875 106.04170989990234 41738.25390625 107.04918670654297 13468.298828125 110.6249008178711 3283.04931640625 121.02791595458984 6187.39404296875 121.45459747314453 3494.564208984375 129.02975463867188 3933.779296875 132.73556518554688 4165.0107421875 134.0366973876953 6113.67236328125 135.11334228515625 3233.90234375 142.14578247070312 3285.179443359375 142.1564178466797 3533.32275390625 142.19764709472656 2856.5791015625 142.8601837158203 4444.4111328125 143.35040283203125 3744.211181640625 147.750244140625 3182.235107421875 151.03955078125 9010.478515625 153.939453125 3070.357666015625 156.0248260498047 3297.323974609375 157.0282745361328 5934.4501953125 165.93836975097656 9570.32421875 165.96678161621094 8658.5888671875 165.99078369140625 3996.459716796875 167.9528045654297 3119.279541015625 179.03370666503906 1165210.0 179.05760192871094 7990.83935546875 180.03695678710938 128621.6953125 191.53509521484375 4525.1474609375 191.77615356445312 3594.00732421875 198.4600372314453 7504.755859375 200.95266723632812 5721.61083984375 200.96124267578125 8241.19140625 200.96852111816406 12072.2705078125 200.97862243652344 8978.6806640625 200.98446655273438 6593.4375 201.01544189453125 1881578.125 201.04507446289062 10964.056640625 201.05572509765625 9971.193359375 201.06324768066406 9764.6708984375 201.0730438232422 7043.07958984375 201.0806884765625 8448.685546875 201.11648559570312 4271.87109375 201.1234893798828 5801.96630859375 202.01876831054688 196755.671875 212.34231567382812 4542.14599609375 212.4040985107422 4456.740234375 242.9112091064453 3335.246826171875 283.2448425292969 3213.871826171875 284.2158508300781 3498.151611328125 288.1903076171875 3587.16015625 294.47613525390625 3985.90625 309.0588684082031 11045.859375 310.0622863769531 8102.1220703125 311.0478820800781 8093.58349609375 329.0609436035156 7031.74853515625 337.0548400878906 5184.93994140625 339.042236328125 5256.7255859375 339.6539306640625 16218.9375 341.9085998535156 7784.63427734375 348.7841491699219 3768.884521484375 375.546875 3214.29833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675826 PEPMASS=179.033508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675826 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675826 SCANS=902 50.17695999145508 61257.63671875 51.70625686645508 60074.27734375 54.17713928222656 51917.37890625 54.59051513671875 56121.65234375 58.48649978637695 65351.96875 59.4768180847168 60367.7890625 59.48614501953125 74949.1796875 59.490482330322266 100509.6640625 59.508419036865234 105334.3046875 59.534873962402344 59312.66796875 59.547882080078125 55402.75390625 60.172515869140625 61943.0625 61.56711196899414 65846.03125 65.03946685791016 163862.109375 70.35888671875 83394.0625 73.7247085571289 82300.6640625 73.74762725830078 111779.34375 73.75332641601562 109921.0390625 73.76725006103516 144367.890625 74.27456665039062 56610.72265625 76.26490020751953 53853.7890625 76.40895080566406 68097.375 79.0186996459961 179496.5 79.75215148925781 73680.1328125 80.7437515258789 64189.859375 81.03404998779297 134896.671875 91.01866149902344 1531038.0 92.02627563476562 345257.15625 93.0343246459961 3411627.0 95.01355743408203 841844.875 101.72736358642578 73872.953125 103.20716094970703 59370.3203125 106.04204559326172 3116834.25 107.02782440185547 298034.0625 107.03125 309764.25 107.03431701660156 218237.828125 107.03789520263672 244639.6875 107.04975128173828 49516996.0 107.06136322021484 225718.828125 107.06462097167969 318243.875 107.0678939819336 229792.65625 107.07484436035156 263798.96875 107.07777404785156 174146.0 107.08482360839844 164333.703125 107.08797454833984 161097.046875 108.02114868164062 1355094.75 109.02879333496094 740574.1875 120.02112579345703 1512220.75 120.05084991455078 88797.921875 121.02896118164062 8440434.0 133.357177734375 62378.73046875 135.0445098876953 925100.5 137.02374267578125 99641.9296875 138.64743041992188 72841.734375 143.87545776367188 74160.921875 151.03924560546875 6180265.5 165.91795349121094 101934.7890625 165.9385528564453 189094.6875 165.961669921875 125658.1328125 165.9825439453125 158094.28125 174.76124572753906 81535.4765625 179.0337371826172 8566476.0 179.745849609375 63579.02734375 185.3665313720703 65218.2265625 END IONS BEGIN IONS TITLE=CCMSLIB00006675827 PEPMASS=359.074493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675827 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675827 SCANS=366 88.15118408203125 3069.03125 90.79438781738281 3260.816650390625 92.10639190673828 3227.460693359375 93.88043975830078 3014.819580078125 97.53290557861328 3206.57275390625 101.78564453125 4013.803466796875 101.80046081542969 4440.17236328125 101.837646484375 3148.22998046875 107.04977416992188 4096.505859375 107.85894012451172 2944.344970703125 120.04608917236328 5641.31005859375 128.69229125976562 3960.48779296875 140.81088256835938 3117.5966796875 142.20350646972656 3072.5078125 142.86367797851562 4888.35986328125 145.08291625976562 3234.470947265625 165.993408203125 4405.4111328125 166.0439453125 4167.767578125 166.06553649902344 7389.25341796875 166.0933837890625 5286.83447265625 179.03359985351562 369650.5625 191.36705017089844 3785.441650390625 191.53976440429688 5335.72900390625 197.81748962402344 5718.93359375 198.45285034179688 6075.08349609375 206.8245086669922 3104.2626953125 212.46951293945312 4321.724609375 260.0982360839844 3008.066162109375 261.4936218261719 3229.876708984375 261.7590026855469 5500.85205078125 339.6161193847656 13801.462890625 339.73272705078125 3092.884033203125 341.8908386230469 6028.0712890625 348.7622985839844 3643.2822265625 363.5267639160156 3221.986572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006675828 PEPMASS=381.056244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3OH_Phenyl_PyruvicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3 hydroxy_Phenyl_PyruvicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=PNYWALDMLUDDTA-UHFFFAOYSA-N PUBMED=5318321.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675828 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675828 SCANS=900 106.04167175292969 35015.421875 107.04918670654297 12745.3056640625 134.03759765625 4804.20654296875 137.02342224121094 4348.80908203125 142.8659210205078 3912.025146484375 151.0398712158203 4697.64501953125 165.1336212158203 3529.646484375 165.96336364746094 6839.0458984375 166.00062561035156 4640.11328125 178.4756622314453 3450.4013671875 178.9582977294922 3895.8583984375 178.96351623535156 3900.999267578125 179.0336456298828 1078988.375 179.0499725341797 5910.59619140625 180.03697204589844 132117.640625 181.22328186035156 3354.075439453125 181.2364501953125 3012.51708984375 198.45265197753906 3833.160888671875 200.95347595214844 5563.88330078125 200.95989990234375 9170.0498046875 200.9771728515625 12574.7216796875 201.01541137695312 1700495.5 201.04681396484375 9160.234375 201.0555419921875 7567.5302734375 201.06349182128906 7705.97119140625 201.0726318359375 6502.04736328125 201.0809783935547 6944.1962890625 201.08953857421875 5940.48828125 201.11683654785156 4543.85009765625 201.12306213378906 4549.8974609375 202.01876831054688 196064.640625 212.1881103515625 3369.058837890625 219.0279541015625 5088.56982421875 249.68411254882812 3935.32080078125 252.79794311523438 3948.585205078125 261.7628173828125 4106.33935546875 302.38238525390625 3318.447998046875 307.3228454589844 4178.79248046875 309.05963134765625 12218.2705078125 311.0494079589844 3586.994873046875 326.3795471191406 3423.845458984375 329.0593566894531 6902.419921875 329.39031982421875 3879.713134765625 337.0593566894531 4434.21044921875 339.04132080078125 5390.9052734375 339.6307067871094 10936.4501953125 341.899658203125 8481.3125 352.78778076171875 3314.758056640625 367.2848815917969 4049.959228515625 372.6903991699219 3630.059814453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675829 PEPMASS=149.06102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675829 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675829 SCANS=578 50.038692474365234 5912.1044921875 50.609737396240234 6588.49072265625 51.58058166503906 6688.75927734375 51.58898162841797 7013.7978515625 52.0341682434082 7549.83642578125 52.949222564697266 7220.8095703125 57.11518859863281 9891.3515625 57.127403259277344 17437.662109375 57.130592346191406 15495.5595703125 57.13682174682617 10500.1650390625 57.14021682739258 10285.64453125 57.144920349121094 20428.509765625 57.1523323059082 8933.154296875 57.16212463378906 7552.4794921875 57.17041778564453 11194.08203125 57.19813919067383 7986.3427734375 57.20124053955078 10121.7265625 57.22370529174805 6821.544921875 57.225807189941406 7744.74267578125 60.88408279418945 5968.791015625 64.41613006591797 6907.5859375 64.65156555175781 7308.240234375 66.8578872680664 5819.45458984375 72.0156478881836 7755.02734375 73.37506103515625 9301.0859375 73.38056182861328 9127.5634765625 73.38619232177734 8788.453125 73.393310546875 7720.64990234375 73.45751953125 7371.560546875 73.5889663696289 6790.697265625 76.01324462890625 7111.4111328125 76.19808197021484 6725.22216796875 76.78672790527344 6245.537109375 77.98898315429688 8126.310546875 78.65159606933594 6693.68359375 85.02362823486328 12864.0869140625 97.70099639892578 10181.146484375 97.70915985107422 11184.7939453125 97.7431869506836 12275.2734375 97.75406646728516 7587.51318359375 105.0436782836914 13699.92578125 105.04656219482422 14089.4130859375 105.04981231689453 13011.5244140625 105.05347442626953 19430.23828125 105.05999755859375 18170.64453125 105.071533203125 3527208.0 105.08282470703125 12498.255859375 105.08586120605469 22924.953125 105.0884780883789 13733.873046875 105.09235382080078 18217.7109375 105.09500885009766 11084.048828125 105.10212707519531 11677.013671875 105.10466003417969 7137.181640625 108.4209976196289 7252.4833984375 113.63436126708984 7288.6103515625 121.24993133544922 7227.146484375 130.97927856445312 9121.42578125 131.05029296875 11180.091796875 134.27005004882812 8452.37890625 136.45045471191406 10067.900390625 136.53680419921875 7854.05859375 136.5839385986328 7360.2861328125 142.9781951904297 8476.8046875 148.81631469726562 11804.3173828125 148.82070922851562 8131.95166015625 148.8329315185547 16297.005859375 148.84378051757812 11394.69140625 148.84817504882812 10108.0263671875 148.8546600341797 12324.1513671875 148.85858154296875 9130.0244140625 148.8657684326172 16573.322265625 148.8764190673828 14800.705078125 148.88194274902344 15724.0400390625 148.88658142089844 12197.47265625 148.89308166503906 14688.71875 148.8982696533203 17153.060546875 148.90248107910156 11952.029296875 148.90943908691406 18517.548828125 148.91477966308594 18401.984375 148.91986083984375 15838.705078125 148.9261474609375 19469.30078125 148.9369659423828 26044.662109375 148.9423065185547 22005.87890625 148.94732666015625 19979.076171875 148.95277404785156 20051.146484375 148.9591064453125 33703.55859375 148.96287536621094 22540.193359375 148.9701690673828 32419.79296875 148.9811248779297 49662.8984375 148.99200439453125 42727.72265625 148.99624633789062 32775.74609375 149.00283813476562 46273.109375 149.0082550048828 47716.1484375 149.0135955810547 51606.44140625 149.0194091796875 62511.53125 149.0242156982422 56099.9375 149.0304718017578 76765.7109375 149.03512573242188 64007.41015625 149.0409698486328 62152.70703125 149.06126403808594 14043133.0 149.08041381835938 54383.26953125 149.08538818359375 85786.5234375 149.0896759033203 63190.59765625 149.09629821777344 70740.2109375 149.10073852539062 52143.83203125 149.1072235107422 55488.34375 149.1123809814453 47552.95703125 149.11817932128906 47504.4375 149.1236572265625 41644.36328125 149.12855529785156 34785.69921875 149.1350555419922 40162.0 149.1462860107422 45125.1640625 149.1570281982422 29582.3828125 149.16151428222656 23928.857421875 149.16807556152344 29196.203125 149.1789093017578 24488.1015625 149.1838836669922 19578.015625 149.18934631347656 17117.11328125 149.19552612304688 21108.947265625 149.2003631591797 17146.521484375 149.20623779296875 16135.6044921875 149.2113494873047 14653.8056640625 149.21746826171875 17750.439453125 149.22311401367188 17133.697265625 149.2344207763672 20970.09765625 149.24490356445312 13116.3037109375 149.25015258789062 11227.5634765625 149.2557373046875 10949.251953125 149.26141357421875 11557.568359375 149.2671661376953 10003.4248046875 149.272216796875 14454.609375 149.27810668945312 13140.0693359375 149.28334045410156 10317.5830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675830 PEPMASS=299.129089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675830 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675830 SCANS=590 72.34918212890625 3355.740234375 73.36797332763672 5246.6875 73.38563537597656 6516.79248046875 73.40877532958984 5102.83544921875 73.4293441772461 3171.385986328125 77.89640808105469 3963.49267578125 85.0084457397461 3642.88427734375 85.01618194580078 4610.4736328125 87.68583679199219 2967.17236328125 96.47096252441406 4074.24072265625 97.69950866699219 4935.8486328125 97.72623443603516 4560.4501953125 97.7893295288086 3294.857421875 97.82888793945312 3858.84326171875 120.14832305908203 4682.90869140625 136.47763061523438 5003.466796875 136.48944091796875 5300.88232421875 136.52626037597656 4002.4697265625 136.5440216064453 3581.974365234375 140.7259979248047 4096.6328125 143.7342071533203 3576.89794921875 146.55274963378906 3866.579345703125 147.3709259033203 3300.099853515625 149.18601989746094 3443.584228515625 151.1595458984375 3459.52294921875 151.68377685546875 3498.123046875 152.98880004882812 3921.6884765625 153.76217651367188 3382.722412109375 154.5836639404297 5648.80908203125 155.31346130371094 3824.770751953125 155.9235076904297 3403.7958984375 156.31883239746094 3338.92236328125 166.89662170410156 3976.9970703125 167.0921630859375 3517.25439453125 191.70394897460938 5670.74462890625 191.73703002929688 4058.067626953125 198.33729553222656 5268.9111328125 199.06024169921875 4796.6533203125 203.80165100097656 4497.53857421875 203.94615173339844 5074.58056640625 203.99261474609375 5552.34130859375 204.07614135742188 4222.8388671875 204.0921630859375 3583.618896484375 206.3192138671875 4586.66943359375 239.46705627441406 5002.6982421875 261.120361328125 8786.4365234375 280.7252502441406 4440.7255859375 283.8415222167969 7998.49169921875 290.43267822265625 3789.554931640625 END IONS BEGIN IONS TITLE=CCMSLIB00006675831 PEPMASS=321.11087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675831 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675831 SCANS=592 78.07583618164062 3173.2265625 83.22029113769531 3341.91748046875 84.80270385742188 2769.662841796875 85.02242279052734 4508.95751953125 88.28648376464844 3698.752197265625 97.69462585449219 5555.5771484375 97.69971466064453 5149.0146484375 97.74908447265625 3743.9736328125 97.7573013305664 3485.52685546875 98.4087142944336 3255.4287109375 103.70664978027344 3385.969482421875 113.0755844116211 3767.72509765625 117.90294647216797 2916.320556640625 121.3261489868164 3007.744140625 136.4425811767578 4525.7880859375 136.48651123046875 6081.76953125 136.52725219726562 3288.8330078125 136.5402069091797 4353.25830078125 136.5612335205078 3779.66162109375 148.8188934326172 3408.886962890625 149.06117248535156 144954.484375 163.8851318359375 3059.308349609375 173.00779724121094 4509.7861328125 194.1063995361328 2683.341552734375 198.9755401611328 3448.54541015625 199.0589599609375 7052.77001953125 203.79837036132812 3304.976318359375 203.8516082763672 5287.095703125 203.88414001464844 3494.601806640625 203.9456787109375 3804.166015625 203.9916534423828 3696.864990234375 204.0757598876953 4538.98486328125 206.3159637451172 5154.615234375 210.78091430664062 2994.8466796875 213.5891876220703 3762.11962890625 228.27040100097656 2902.475341796875 261.11700439453125 5128.0615234375 273.5902099609375 3849.4580078125 279.7948913574219 2881.04296875 283.8458557128906 6357.3095703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675832 PEPMASS=149.060989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675832 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675832 SCANS=685 52.67900085449219 3216.980224609375 55.238014221191406 4691.39404296875 55.241703033447266 5222.3330078125 55.24733352661133 6511.39111328125 55.249454498291016 8496.3408203125 55.255706787109375 4586.728515625 55.25950241088867 3944.1181640625 55.26449203491211 7965.82421875 55.27278518676758 3359.876953125 55.27744674682617 3840.46435546875 55.28048324584961 5219.84521484375 55.288143157958984 4384.390625 55.2999267578125 4729.146484375 55.3030891418457 2725.1650390625 55.311710357666016 3443.009033203125 55.31463623046875 2677.970703125 55.35232162475586 2858.208251953125 58.87176513671875 3076.826416015625 70.83290100097656 3021.742919921875 70.96062469482422 7456.2666015625 70.99925231933594 5476.4140625 71.00659942626953 3149.632080078125 71.0174331665039 3135.298095703125 71.01959991455078 3270.5419921875 71.03800201416016 3815.15234375 71.05473327636719 4503.64794921875 80.38899230957031 4254.306640625 85.1446304321289 5309.525390625 86.43679809570312 2641.89892578125 94.48579406738281 3809.554931640625 94.52500915527344 4017.27978515625 94.5585708618164 3956.05712890625 94.58426666259766 4637.01123046875 96.36692810058594 2955.388916015625 103.05570220947266 3766.53466796875 103.13920593261719 3647.263427734375 105.00806427001953 3577.562744140625 105.01063537597656 4392.5107421875 105.01431274414062 4799.67431640625 105.02091979980469 5462.275390625 105.02375793457031 5163.34375 105.03047943115234 6033.8251953125 105.03363037109375 5113.150390625 105.04022979736328 7984.93115234375 105.04341888427734 7843.60595703125 105.04673767089844 9085.873046875 105.04993438720703 9964.1328125 105.05316925048828 10732.005859375 105.05665588378906 12246.7568359375 105.05908203125 8568.14453125 105.07146453857422 2218734.75 105.08258056640625 13559.53515625 105.08561706542969 10500.984375 105.08894348144531 11889.9072265625 105.09226989746094 10339.505859375 105.09542846679688 9571.42578125 105.09869384765625 7937.818359375 105.10540771484375 9132.2275390625 105.10806274414062 5009.7724609375 115.58935546875 3574.44677734375 124.84835052490234 3399.11376953125 129.24183654785156 3193.9169921875 132.04173278808594 3756.27197265625 132.0765380859375 4199.5107421875 138.7691650390625 3027.35888671875 142.98963928222656 4035.572998046875 148.9368438720703 4909.37744140625 148.9409942626953 3087.240478515625 148.96461486816406 5721.63623046875 148.9757080078125 8756.375 148.9794921875 5806.708984375 148.98646545410156 7646.5947265625 148.9909210205078 6190.31396484375 148.9976348876953 9586.9951171875 149.00857543945312 12644.8720703125 149.01339721679688 9611.1435546875 149.0189666748047 10898.2421875 149.0248260498047 12990.5224609375 149.03004455566406 14693.3583984375 149.0361328125 16761.548828125 149.0612335205078 3012793.5 149.07998657226562 17599.306640625 149.08480834960938 14180.5830078125 149.09051513671875 15348.068359375 149.09593200683594 13359.5888671875 149.1016082763672 12835.318359375 149.10696411132812 10537.375 149.11221313476562 9383.021484375 149.1184844970703 11369.83984375 149.122314453125 7080.080078125 149.12913513183594 7387.259765625 149.13479614257812 8131.03955078125 149.13963317871094 5708.6884765625 149.14553833007812 5876.8544921875 149.1512908935547 5740.9052734375 149.1562957763672 4983.787109375 149.1624298095703 5263.857421875 149.16709899902344 3943.68115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675833 PEPMASS=299.128876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675833 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675833 SCANS=681 70.95879364013672 3638.243896484375 70.9631118774414 4279.9345703125 70.96784973144531 3660.43701171875 70.96987915039062 3839.67236328125 70.97274780273438 4413.71044921875 70.99903106689453 3370.28076171875 75.6194076538086 2657.27587890625 84.81814575195312 3204.4599609375 85.15206909179688 7297.73779296875 94.47135162353516 4792.32080078125 94.50589752197266 4373.88916015625 94.51408386230469 2901.15185546875 94.52371215820312 3494.47412109375 95.96376037597656 3412.806396484375 107.04694366455078 2863.405029296875 111.64797973632812 2883.68212890625 117.17486572265625 3014.0625 124.35189819335938 2840.842529296875 131.99224853515625 4358.37109375 142.99185180664062 5734.96826171875 173.01954650878906 6890.4716796875 197.08839416503906 4275.64697265625 197.12535095214844 3974.052978515625 197.1671600341797 5085.2392578125 197.26356506347656 3106.727783203125 197.3470001220703 4025.145263671875 199.74314880371094 6805.95751953125 207.9730224609375 3632.860107421875 222.96917724609375 3133.932861328125 261.8652648925781 6387.31005859375 267.04718017578125 3714.938232421875 278.5578918457031 2931.35107421875 281.8081970214844 3734.297119140625 283.84442138671875 11264.259765625 284.2801208496094 3198.256591796875 297.5986633300781 3475.63037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675834 PEPMASS=321.110992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/3PhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675834 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675834 SCANS=692 76.89826965332031 3404.8447265625 80.42938232421875 4027.249267578125 81.83086395263672 3255.88525390625 85.1412582397461 4416.91943359375 92.15779113769531 3573.18212890625 93.28937530517578 3248.97802734375 94.45864868164062 6414.693359375 94.47315979003906 5601.361328125 94.50934600830078 3420.726318359375 98.96161651611328 3424.0732421875 105.0654067993164 7108.5576171875 105.78807067871094 4626.208984375 113.73643493652344 3058.193359375 114.7497329711914 3534.19970703125 124.49664306640625 3534.8427734375 131.9164276123047 3554.66748046875 132.26461791992188 3527.56201171875 134.5349884033203 4068.1201171875 142.9907684326172 4219.8115234375 146.80519104003906 3539.419189453125 147.13790893554688 3198.3828125 148.02664184570312 4445.0390625 148.53707885742188 3316.131591796875 148.5608673095703 3852.409423828125 149.06121826171875 154429.078125 150.05906677246094 3540.9375 152.55484008789062 3756.45751953125 157.88406372070312 3881.38671875 159.276123046875 3248.237060546875 160.36961364746094 3539.943359375 160.38442993164062 3046.75048828125 162.16403198242188 3260.28759765625 162.69662475585938 4699.2109375 166.52342224121094 4045.994140625 171.9314422607422 3333.583740234375 173.0243377685547 4126.06005859375 194.89303588867188 3748.793212890625 197.04031372070312 4834.51171875 197.09649658203125 4978.7314453125 197.15025329589844 5974.7578125 197.2122039794922 5725.17822265625 197.37371826171875 4661.11083984375 198.95242309570312 5516.82275390625 199.7412872314453 6477.9736328125 206.90711975097656 5521.55322265625 239.23098754882812 3653.701904296875 261.8665466308594 5690.34912109375 283.8442077636719 15374.2080078125 291.35107421875 3858.287841796875 323.134765625 3099.738525390625 325.7103576660156 3818.083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675835 PEPMASS=181.050491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid__neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675835 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675835 SCANS=455 50.73340606689453 3587.767822265625 56.551048278808594 3669.97119140625 56.79667282104492 3466.943359375 56.79841613769531 2836.08203125 56.80689239501953 5718.71142578125 56.81084060668945 3727.30908203125 56.813514709472656 8701.0068359375 56.8154411315918 5919.9091796875 56.8189697265625 21612.6328125 56.82306671142578 10849.5849609375 56.82584762573242 7929.46044921875 56.83113098144531 29916.244140625 56.83625411987305 8378.435546875 56.83935546875 20362.189453125 56.842491149902344 21448.18359375 56.847328186035156 11238.05078125 56.85447692871094 11998.7998046875 56.85679626464844 10247.3515625 56.86403274536133 10166.8828125 56.87098693847656 8405.6611328125 56.87337112426758 5803.23681640625 56.87635040283203 14397.6357421875 56.88010787963867 9360.5078125 56.88383865356445 10376.0419921875 56.88869857788086 9868.6298828125 56.8924446105957 8922.140625 56.896793365478516 9397.7109375 56.90083694458008 5264.74755859375 56.90425109863281 7807.48583984375 56.90948486328125 5527.232421875 56.913551330566406 4541.64013671875 56.9169807434082 4358.09716796875 56.92066192626953 4005.736572265625 56.92946243286133 3522.211181640625 56.93440246582031 3076.89013671875 56.94197463989258 4338.7236328125 60.63343811035156 2705.299072265625 61.139610290527344 3711.813720703125 61.63973617553711 2844.930908203125 64.1685562133789 3629.177978515625 64.20270538330078 3021.71875 68.97283935546875 2791.2431640625 68.98822021484375 3370.82763671875 69.35358428955078 3069.2978515625 70.76799011230469 3162.537353515625 72.96763610839844 5127.56201171875 72.97579956054688 8330.9677734375 72.98152160644531 7267.37158203125 72.98514556884766 4553.86572265625 72.99349212646484 18275.904296875 72.99981689453125 7709.02490234375 73.00460052490234 13842.2431640625 73.00989532470703 17141.21484375 73.01751708984375 6220.552734375 73.02422332763672 4933.853515625 73.0280532836914 5279.83984375 73.03317260742188 5453.890625 73.0409927368164 10803.271484375 73.0519027709961 7455.8369140625 73.0586166381836 8814.787109375 73.06326293945312 7927.9140625 73.06993865966797 4532.38916015625 73.07664489746094 6194.67724609375 73.08177947998047 5441.18408203125 73.09004211425781 4285.025390625 73.09390258789062 3304.040771484375 73.0988540649414 3100.161376953125 74.16468048095703 2930.87890625 76.971923828125 3567.249267578125 82.42278289794922 3304.925537109375 84.99742126464844 11960.4287109375 85.00333404541016 5458.43701171875 85.01034545898438 2750.171142578125 88.31697082519531 4443.46875 88.65369415283203 3078.96630859375 97.16200256347656 4738.09228515625 97.1754150390625 11246.91796875 97.18473052978516 4497.95947265625 97.19156646728516 9645.607421875 97.20025634765625 9625.1015625 97.22090148925781 4518.1064453125 97.23641204833984 4157.34912109375 97.24764251708984 9913.6328125 97.26516723632812 3661.552734375 97.27513885498047 8789.6728515625 97.28216552734375 3908.0419921875 97.29232025146484 3552.946533203125 97.30237579345703 3959.440673828125 97.33000946044922 3909.723388671875 102.30491638183594 2980.96923828125 104.4325180053711 3377.213623046875 104.9561538696289 3593.17919921875 112.98570251464844 8335.88671875 115.57808685302734 3070.49169921875 118.37550354003906 2660.0595703125 120.26927947998047 8104.75537109375 122.03742980957031 29825.896484375 124.01604461669922 4235.2939453125 135.7129669189453 6520.205078125 135.73895263671875 8866.978515625 135.7549285888672 8600.5654296875 135.78843688964844 5055.4873046875 135.81390380859375 3929.793701171875 135.83261108398438 7912.94091796875 135.8773651123047 4351.9521484375 136.01663208007812 16225.7158203125 137.060791015625 361772.90625 143.13015747070312 11053.8447265625 143.4858856201172 4425.25439453125 147.9423370361328 3234.559326171875 151.03981018066406 12600.08203125 157.086181640625 4352.6640625 160.11598205566406 3354.25927734375 168.12181091308594 3427.183349609375 168.12942504882812 3963.896240234375 176.6452178955078 3393.779296875 178.39479064941406 3260.77978515625 191.8970184326172 10040.8203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675836 PEPMASS=181.05043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid__neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675836 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675836 SCANS=559 51.91352844238281 4250.6201171875 53.673091888427734 3343.654541015625 56.78392028808594 3801.62548828125 56.794334411621094 3416.1474609375 56.79996871948242 4323.8076171875 56.801727294921875 7973.78955078125 56.806251525878906 4880.72509765625 56.80731964111328 4657.49365234375 56.81060028076172 8092.37890625 56.81343078613281 20842.291015625 56.81607437133789 18592.35546875 56.818241119384766 18041.955078125 56.82219696044922 13159.1142578125 56.82548522949219 17658.66796875 56.829139709472656 18400.845703125 56.83121109008789 12981.94921875 56.835235595703125 12410.091796875 56.839378356933594 18433.16015625 56.84236145019531 6145.7001953125 56.846717834472656 13501.2470703125 56.855098724365234 4841.71533203125 56.85757064819336 7199.71533203125 56.85961151123047 5703.0068359375 56.86479949951172 15077.7646484375 56.87331771850586 5397.3701171875 56.87740707397461 17129.03125 56.885555267333984 4751.23046875 56.88947296142578 12626.7724609375 56.90195846557617 9413.34375 56.91473388671875 7643.1259765625 56.92731475830078 4892.732421875 58.52775192260742 3331.484375 58.87437438964844 3038.892333984375 62.50752639770508 3033.080322265625 68.06005096435547 3149.760986328125 69.03742218017578 2928.091796875 69.21053314208984 3287.34619140625 70.55502319335938 3138.7900390625 71.13778686523438 3119.58447265625 72.96854400634766 8172.60888671875 72.97265625 11899.759765625 72.98141479492188 7734.60546875 72.98633575439453 11384.759765625 72.99060821533203 16053.4365234375 72.99883270263672 10599.552734375 73.00617980957031 6670.22802734375 73.01022338867188 3897.5693359375 73.01535034179688 7516.140625 73.02606964111328 6196.13232421875 73.03800964355469 5303.1064453125 73.0433349609375 12289.083984375 73.0615234375 10023.5703125 73.07943725585938 6462.27587890625 73.09839630126953 3696.20263671875 73.11687469482422 4180.3017578125 76.97657012939453 4437.783203125 81.08790588378906 3378.934326171875 84.99348449707031 4033.7783203125 84.9987564086914 4732.13818359375 85.00614166259766 13605.580078125 85.01976013183594 3280.525390625 93.51039123535156 3423.891357421875 97.13880157470703 4615.64892578125 97.14441680908203 7017.4326171875 97.15843963623047 4167.630859375 97.16626739501953 4895.43505859375 97.17340850830078 13354.6142578125 97.18363189697266 7156.33642578125 97.18948364257812 5190.822265625 97.19733428955078 2818.10302734375 97.20452880859375 5139.85205078125 97.21038055419922 2815.32958984375 97.21674346923828 2805.185791015625 97.21915435791016 2915.953125 97.22555541992188 6555.828125 97.24559783935547 4506.63671875 97.2532730102539 9117.5283203125 97.28093719482422 8246.6513671875 97.2938232421875 2932.79150390625 97.30878448486328 5678.22802734375 97.33673095703125 4935.05419921875 110.04936218261719 3314.942138671875 112.98574829101562 12136.4365234375 120.27497100830078 10035.3955078125 122.03744506835938 12468.4072265625 131.86460876464844 3312.375732421875 135.6996612548828 5581.6943359375 135.71273803710938 10309.0078125 135.73037719726562 8369.0185546875 135.74546813964844 4736.39453125 135.75753784179688 3875.064453125 135.76405334472656 3773.313232421875 135.7745819091797 4444.271484375 135.7989044189453 6273.056640625 135.8467254638672 5238.6630859375 135.91275024414062 3604.404541015625 136.01683044433594 8162.9287109375 137.06085205078125 177350.46875 143.1376190185547 10198.751953125 164.47418212890625 3367.48095703125 165.48974609375 3129.481689453125 191.90711975097656 9516.498046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675837 PEPMASS=181.049988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3_MethoxyPhenyl_AceticAcid_HomoVanillicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675837 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675837 SCANS=580 50.58037185668945 5050.78759765625 51.53232192993164 2700.3994140625 53.44020080566406 2948.20703125 56.52629089355469 5884.466796875 57.1074333190918 4462.94189453125 57.11066436767578 2535.025634765625 57.111785888671875 2735.244140625 57.11571502685547 4571.7841796875 57.1193962097168 13763.8720703125 57.123390197753906 10338.3408203125 57.12614440917969 7308.2373046875 57.131813049316406 23677.4296875 57.13653564453125 13391.7001953125 57.139469146728516 10484.46484375 57.14317321777344 4944.53369140625 57.145538330078125 11132.2158203125 57.1490364074707 22524.1875 57.1519660949707 15267.3369140625 57.15681076049805 11504.541015625 57.15984344482422 6380.64013671875 57.16243362426758 13327.1806640625 57.16629409790039 6801.94873046875 57.168575286865234 6529.130859375 57.17439270019531 13259.4873046875 57.1852912902832 13781.5986328125 57.189979553222656 6577.0087890625 57.192787170410156 4783.5361328125 57.197513580322266 14532.091796875 57.20064926147461 6751.0146484375 57.202247619628906 6543.14013671875 57.2055778503418 7559.126953125 57.21009826660156 7887.1689453125 57.213008880615234 3006.491943359375 57.214962005615234 5055.49609375 57.21784591674805 4830.06591796875 57.22279739379883 6413.72412109375 57.227821350097656 4727.658203125 57.23537063598633 4662.1591796875 59.61717224121094 2908.61572265625 62.625 2565.357421875 63.58405685424805 2797.11865234375 63.991859436035156 3860.89453125 64.19401550292969 3179.056396484375 66.06974792480469 3913.3876953125 67.62157440185547 3943.49169921875 69.57975006103516 2710.4326171875 69.61393737792969 3242.99609375 69.63105773925781 4201.9228515625 73.35899353027344 3291.083251953125 73.36373901367188 5667.65283203125 73.36979675292969 4594.982421875 73.37765502929688 10098.640625 73.38106536865234 13126.1025390625 73.38519287109375 8009.70068359375 73.38754272460938 6340.51123046875 73.39190673828125 3784.484130859375 73.39891815185547 13210.6474609375 73.40348815917969 13586.5771484375 73.40731048583984 5412.56689453125 73.41354370117188 9280.1728515625 73.4224853515625 8786.189453125 73.4373779296875 5718.6220703125 73.44068908691406 9186.330078125 73.44438934326172 3864.197998046875 73.451416015625 5295.59326171875 73.45545959472656 7204.8974609375 73.45932006835938 7188.15625 73.46292114257812 3540.149658203125 73.4700698852539 5111.74951171875 73.47381591796875 7418.2197265625 73.48079681396484 5905.7763671875 73.48776245117188 3246.468505859375 73.49243927001953 4272.974609375 73.49658203125 3892.0615234375 73.51524353027344 4435.3759765625 77.04334259033203 2963.34912109375 78.84455871582031 3416.9599609375 84.96105194091797 7018.20068359375 84.96625518798828 15078.591796875 87.52745819091797 3118.44189453125 88.27894592285156 3938.5048828125 88.69921875 3024.4736328125 89.36597442626953 3187.599853515625 94.98527526855469 5347.85302734375 97.68407440185547 5254.95068359375 97.68966674804688 9802.27734375 97.6993637084961 7398.97412109375 97.705810546875 5896.6064453125 97.71723937988281 9975.9453125 97.72433471679688 6455.17041015625 97.73831176757812 7174.67626953125 97.7522201538086 6767.02197265625 97.78182983398438 6151.69970703125 97.78882598876953 6831.435546875 97.7977294921875 4113.18798828125 97.80962371826172 5553.95947265625 97.81649780273438 5730.5888671875 107.0501480102539 4560.7197265625 108.00355529785156 3659.34130859375 114.76746368408203 2972.53955078125 119.08934020996094 3203.887451171875 120.21665954589844 12714.5625 120.39046478271484 2911.70166015625 121.65462493896484 3306.887451171875 122.03683471679688 20467.330078125 136.01626586914062 11057.5068359375 136.42909240722656 5282.36376953125 136.4430389404297 6398.1083984375 136.4564666748047 4130.39990234375 136.47503662109375 9486.8369140625 136.48812866210938 3802.3642578125 136.5101318359375 7107.73193359375 136.5211181640625 4175.96044921875 136.54576110839844 6859.25 136.5705108642578 4558.74951171875 136.5806427001953 3807.853759765625 136.593017578125 6623.3349609375 136.6357879638672 3119.736328125 137.0601043701172 286612.0 143.0675048828125 11234.3359375 145.10641479492188 3539.86962890625 151.03927612304688 6599.92431640625 151.81336975097656 3301.386474609375 153.7895965576172 2976.869384765625 157.01736450195312 5458.828125 167.9981689453125 3332.617919921875 185.2798309326172 3322.845703125 191.8139190673828 9010.91796875 192.23016357421875 3173.20068359375 192.8129119873047 2706.8642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675838 PEPMASS=193.0504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3MethoxyCinnamicAcid_Ferulic_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675838 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675838 SCANS=557 51.70798110961914 3337.8046875 51.88575744628906 3050.35693359375 52.805694580078125 2950.531005859375 53.99164962768555 2871.079345703125 56.85370635986328 6868.7373046875 56.855533599853516 9799.6103515625 56.85896301269531 5581.455078125 56.86351776123047 6321.8037109375 56.86760330200195 20463.376953125 56.87120056152344 8908.8525390625 56.8766975402832 12966.8837890625 56.87934494018555 17538.669921875 56.88197708129883 15694.5458984375 56.88375473022461 10309.96484375 56.88576889038086 6153.9599609375 56.889408111572266 16006.048828125 56.8924560546875 15962.576171875 56.89504623413086 5974.65283203125 56.90005874633789 5655.1728515625 56.904048919677734 10592.455078125 56.90755081176758 7339.22509765625 56.911014556884766 8537.7744140625 56.914398193359375 11098.3916015625 56.91803741455078 19023.8984375 56.921199798583984 13196.0234375 56.92355728149414 7957.58203125 56.92961883544922 15129.7548828125 56.93403244018555 8299.580078125 56.9366569519043 4403.5732421875 56.9416389465332 11532.982421875 56.94697952270508 7052.17138671875 56.95389938354492 7162.66845703125 56.959388732910156 7760.98486328125 56.96227264404297 3407.367431640625 56.96610641479492 6449.58544921875 56.97136688232422 6433.4921875 56.9783821105957 5112.88916015625 56.98493194580078 3791.85791015625 56.98870849609375 3156.22119140625 56.99113082885742 3820.322265625 56.99514389038086 2684.052001953125 56.99683380126953 2949.761474609375 58.39422607421875 2919.363525390625 62.36451721191406 2735.106689453125 63.10493850708008 2853.346923828125 66.07003021240234 4442.9814453125 67.65066528320312 4196.23681640625 71.80872344970703 3205.17822265625 73.03460693359375 3873.505859375 73.03844451904297 10737.0537109375 73.0456314086914 5405.919921875 73.05387115478516 8790.458984375 73.05744171142578 14780.6943359375 73.06404876708984 10223.005859375 73.0724868774414 10116.0556640625 73.0824203491211 7487.984375 73.09062957763672 9736.6953125 73.10022735595703 6134.97216796875 73.10480499267578 6293.251953125 73.1109390258789 15846.6845703125 73.13050842285156 7492.69580078125 73.1438217163086 5233.07666015625 73.14907836914062 4381.4375 73.16268157958984 6484.52197265625 73.16751098632812 4249.041015625 73.1805648803711 4915.48193359375 73.18645477294922 3033.28271484375 73.21611022949219 3042.45654296875 84.4578628540039 2797.339111328125 84.99533081054688 4241.984375 85.00206756591797 12421.75390625 85.006591796875 5603.8837890625 85.01423645019531 4082.4970703125 88.62037658691406 3086.6982421875 88.70581817626953 3160.306396484375 90.44696044921875 2897.04931640625 97.2339859008789 6531.29296875 97.2585220336914 10206.96875 97.26335144042969 9900.919921875 97.27484130859375 5782.61279296875 97.28165435791016 3005.115966796875 97.28932189941406 5802.0712890625 97.31615447998047 6208.576171875 97.3241958618164 4382.8515625 97.33016967773438 6063.90283203125 97.34197235107422 7074.0751953125 97.34880065917969 4110.4521484375 97.37117004394531 3887.992919921875 97.37564086914062 3829.751708984375 97.38414001464844 5673.36328125 97.39973449707031 3202.714111328125 97.41106414794922 4632.0732421875 97.43990325927734 3621.43408203125 97.4448471069336 2929.5966796875 98.03694152832031 3629.55078125 98.41951751708984 2936.7001953125 108.10157012939453 3189.9453125 117.03484344482422 19557.703125 117.27215576171875 3593.88525390625 117.963623046875 2992.046875 120.2664794921875 8404.7646484375 134.0373077392578 721725.625 135.8218536376953 4361.55908203125 135.83560180664062 7317.7021484375 135.89012145996094 4712.77587890625 135.89817810058594 5284.43310546875 135.9248809814453 6454.7890625 135.93679809570312 5580.68408203125 135.97535705566406 7361.7890625 136.02232360839844 3233.025634765625 136.06793212890625 3149.306884765625 143.12814331054688 10779.2744140625 144.28587341308594 3520.3486328125 149.0364227294922 5971.939453125 149.06076049804688 1143053.625 149.0773468017578 6777.89404296875 149.08633422851562 5017.83544921875 149.0915985107422 5589.0712890625 149.10365295410156 3006.06103515625 149.10809326171875 4132.56640625 169.0767364501953 3471.639892578125 169.886474609375 2908.898193359375 171.348876953125 3465.338134765625 171.8437957763672 3103.40673828125 172.29833984375 3110.998779296875 174.583251953125 3390.24365234375 178.02691650390625 719728.5 179.01219177246094 3291.6640625 186.9425506591797 3243.925048828125 191.89344787597656 9946.7626953125 198.6585693359375 3097.7587890625 198.70574951171875 7983.10205078125 199.3665313720703 10572.3291015625 202.90164184570312 8269.8056640625 202.94338989257812 3940.3330078125 202.98776245117188 8802.53125 203.0198974609375 6632.42724609375 203.0409698486328 6195.83056640625 203.0732421875 8972.9423828125 203.11683654785156 3755.856201171875 203.14662170410156 7008.89892578125 203.21609497070312 5572.7578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675839 PEPMASS=387.107697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3MethoxyCinnamicAcid_Ferulic_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675839 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675839 SCANS=622 95.02385711669922 4192.8291015625 97.2440185546875 5243.455078125 97.25099182128906 6796.30078125 97.26226043701172 5847.77294921875 97.27880859375 12014.11328125 97.2861099243164 9347.265625 97.300537109375 7963.8369140625 97.31262969970703 4013.020751953125 97.32882690429688 6041.48876953125 97.3359603881836 5761.93896484375 97.355224609375 8381.5419921875 97.37041473388672 5013.4990234375 97.38384246826172 6746.51513671875 97.39263916015625 4717.142578125 97.41215515136719 5338.5595703125 100.4495620727539 3193.755859375 115.01277160644531 3300.517822265625 120.18429565429688 3492.322509765625 120.26425170898438 11294.0166015625 120.27409362792969 4283.1181640625 124.84857177734375 3484.216796875 133.95228576660156 3956.26123046875 135.85995483398438 9310.65234375 135.87783813476562 3990.29443359375 135.90611267089844 9149.193359375 135.93887329101562 5224.79931640625 135.95550537109375 5507.2353515625 135.98486328125 4087.296875 137.98663330078125 2624.44873046875 138.952880859375 4233.4013671875 143.12411499023438 11685.0107421875 163.76023864746094 3834.735107421875 175.948486328125 3671.821533203125 191.8900146484375 8772.6669921875 198.7019805908203 5512.783203125 199.3665008544922 10734.7646484375 202.9362030029297 10762.630859375 202.96630859375 5599.564453125 203.01431274414062 7737.42919921875 203.03318786621094 2921.2666015625 203.07301330566406 7469.208984375 203.10650634765625 7100.56005859375 203.1378936767578 5020.650390625 203.158935546875 4599.69873046875 203.19349670410156 5886.1865234375 215.676025390625 3882.765380859375 239.6970672607422 9004.1025390625 250.05548095703125 3171.383544921875 262.7037048339844 7854.4892578125 278.5643310546875 3455.880126953125 279.7593688964844 5896.13671875 280.1096496582031 3200.517578125 280.4774475097656 4971.80078125 280.6056213378906 3164.486572265625 281.0774230957031 4543.5732421875 281.1748046875 4403.2998046875 283.8458251953125 12510.4560546875 303.006103515625 3005.766357421875 303.8265380859375 3311.9462890625 307.87371826171875 6241.369140625 320.5259094238281 3803.520263671875 335.4277038574219 3565.56494140625 335.44976806640625 3280.9912109375 335.5845031738281 5262.2451171875 335.68731689453125 2834.33984375 335.788818359375 3880.94921875 339.8765869140625 5485.10791015625 339.9900207519531 29024.43359375 343.1199951171875 27811.92578125 346.5591125488281 3397.081787109375 353.43243408203125 4041.95068359375 365.5308837890625 2956.6220703125 393.2502746582031 3373.40380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006675840 PEPMASS=193.049957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_Hydroxy_3MethoxyCinnamicAcid_Ferulic_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675840 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675840 SCANS=754 51.11344909667969 2801.38671875 51.26451873779297 2775.643310546875 57.381954193115234 3372.63818359375 57.395103454589844 4177.73779296875 57.39822006225586 5301.63623046875 57.401039123535156 4336.84521484375 57.40786361694336 12303.1083984375 57.41050338745117 16005.068359375 57.41340255737305 9845.1142578125 57.417991638183594 8590.484375 57.42177963256836 24816.677734375 57.42619323730469 10105.3271484375 57.42998123168945 13406.2734375 57.432003021240234 11944.033203125 57.437034606933594 23448.736328125 57.44524002075195 7523.9462890625 57.44921112060547 11653.3447265625 57.45214080810547 4832.26513671875 57.45718765258789 10177.994140625 57.46218490600586 19432.466796875 57.467620849609375 8544.3486328125 57.470726013183594 8825.7294921875 57.474815368652344 11215.48828125 57.480377197265625 9250.2451171875 57.483619689941406 11512.67578125 57.48778533935547 6191.837890625 57.49277114868164 7835.75 57.49613952636719 9680.7001953125 57.50553894042969 5900.22705078125 57.50876235961914 6296.4873046875 57.51073455810547 4561.72802734375 57.51819610595703 4467.75439453125 57.52140426635742 6327.91796875 57.52974319458008 3013.276123046875 57.534423828125 3492.07177734375 57.61244583129883 3203.91943359375 58.101497650146484 3239.914794921875 58.55717086791992 3136.922119140625 60.86087417602539 3115.085693359375 61.47641372680664 2707.316650390625 63.54963684082031 3263.526611328125 70.05194854736328 4291.97900390625 71.75972747802734 2751.48486328125 73.72888946533203 4103.69580078125 73.73489379882812 9903.49609375 73.73916625976562 9277.4609375 73.7463150024414 7517.00634765625 73.75241088867188 15737.63671875 73.75712585449219 11307.810546875 73.76549530029297 10607.53125 73.76985931396484 14761.9111328125 73.77375030517578 7929.7802734375 73.77826690673828 4911.37548828125 73.79090881347656 11185.2236328125 73.7989273071289 4153.7119140625 73.8028564453125 7825.5732421875 73.81016540527344 10536.0869140625 73.8182144165039 7121.40673828125 73.8229751586914 4019.406005859375 73.83240509033203 6011.81103515625 73.83662414550781 4223.2041015625 73.84127044677734 5136.25244140625 73.85028076171875 2839.083251953125 73.85501861572266 5480.25048828125 73.87391662597656 3677.85888671875 73.97111511230469 2874.28564453125 74.02628326416016 3001.1904296875 76.48223876953125 2885.5947265625 82.27178955078125 3232.97900390625 84.94229125976562 6449.630859375 84.94798278808594 15114.0576171875 84.95348358154297 6611.32861328125 84.96045684814453 4062.834716796875 88.2303695678711 5105.5419921875 89.75164794921875 3263.51953125 89.94977569580078 5490.892578125 89.97374725341797 3768.24951171875 89.99917602539062 2825.606689453125 98.16397857666016 5187.67626953125 98.17578125 6580.822265625 98.1849136352539 8534.7763671875 98.19147491455078 8316.0615234375 98.20536041259766 10351.875 98.21179962158203 5477.55908203125 98.23367309570312 6333.990234375 98.2448501586914 5407.98681640625 98.2502212524414 3983.249755859375 98.26222229003906 5414.0732421875 98.26888275146484 3500.120361328125 98.27848052978516 6546.0654296875 98.286376953125 4025.165771484375 98.3070297241211 4478.71630859375 98.31531524658203 3709.158935546875 98.34302520751953 4637.654296875 103.90361785888672 2785.390869140625 106.15625762939453 3173.269775390625 107.20211791992188 2909.378173828125 111.78620910644531 3000.759521484375 116.6047134399414 3608.971435546875 117.0342788696289 17907.328125 120.15673065185547 3161.4482421875 127.73877716064453 3205.673828125 128.43751525878906 2862.676513671875 134.0258026123047 5151.5830078125 134.03680419921875 629265.75 136.22900390625 3678.282958984375 137.1226806640625 3856.057373046875 137.13218688964844 6757.8173828125 137.14576721191406 7046.7880859375 137.1558837890625 6204.05712890625 137.17686462402344 3715.33740234375 137.19329833984375 6940.58056640625 137.2037811279297 9182.314453125 137.21450805664062 3591.25537109375 137.2308349609375 4701.6513671875 137.2754364013672 6297.61328125 143.03465270996094 3332.547607421875 143.06561279296875 6006.916015625 143.080810546875 2959.470703125 149.0242156982422 5243.73974609375 149.04318237304688 2955.123046875 149.0601043701172 945680.6875 149.09527587890625 5421.541015625 159.98373413085938 2800.76123046875 160.3821258544922 3760.400390625 167.91015625 4072.563232421875 178.02626037597656 626344.8125 188.58062744140625 3187.247802734375 191.75193786621094 2832.884033203125 198.51844787597656 7568.4072265625 199.17620849609375 9830.0751953125 204.83042907714844 5687.3447265625 204.8522186279297 9842.2783203125 204.91021728515625 5254.46240234375 204.9390869140625 10484.6875 204.95912170410156 7599.5439453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675841 PEPMASS=137.024445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyBenzoicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4HydroxyBenzoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=135.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675841 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675841 SCANS=484 51.27872085571289 3693.127685546875 51.935585021972656 4246.6416015625 53.141998291015625 4157.03076171875 53.72338104248047 3969.64599609375 56.51604461669922 5591.59228515625 56.5186767578125 9230.6357421875 56.521942138671875 4758.3115234375 56.5255012512207 4330.67724609375 56.528499603271484 17698.69921875 56.53099060058594 18937.126953125 56.534141540527344 11887.01171875 56.53765106201172 6534.56640625 56.53880310058594 6346.1708984375 56.541439056396484 26910.09375 56.54404067993164 20727.732421875 56.5463752746582 17714.515625 56.55036926269531 20038.279296875 56.55358123779297 4089.060791015625 56.55550765991211 12673.740234375 56.55949020385742 11050.322265625 56.56233215332031 15760.515625 56.56644821166992 16990.568359375 56.57041549682617 9023.734375 56.572444915771484 6218.72998046875 56.575462341308594 14608.2392578125 56.58061599731445 10600.5693359375 56.58757019042969 19160.09375 56.59416580200195 10169.427734375 56.59979248046875 13348.7041015625 56.6038703918457 7786.83251953125 56.606651306152344 10958.1611328125 56.610774993896484 7008.43115234375 56.612754821777344 6102.4638671875 56.6190071105957 9131.234375 56.623046875 6815.1240234375 56.631526947021484 4447.6328125 56.636070251464844 4261.1572265625 56.64374542236328 5284.42724609375 57.956912994384766 3984.304931640625 66.78800201416016 3558.137939453125 67.44172668457031 4019.453857421875 68.7163314819336 4244.720703125 69.16622161865234 4137.8056640625 72.58740997314453 4730.783203125 72.60201263427734 7413.9306640625 72.6056900024414 11692.3330078125 72.62041473388672 11698.345703125 72.6244125366211 18930.29296875 72.62945556640625 5456.74853515625 72.6333999633789 13713.11328125 72.63707733154297 6485.0048828125 72.64160919189453 9121.0205078125 72.64563751220703 7628.57080078125 72.65150451660156 5844.1123046875 72.656982421875 11057.287109375 72.66537475585938 4457.3974609375 72.66959381103516 10707.8544921875 72.67891693115234 6466.875 72.6837158203125 4288.1474609375 72.6879653930664 9557.697265625 72.69757843017578 6443.349609375 72.70730590820312 6538.44677734375 72.7111587524414 4884.943359375 72.71566009521484 6808.52734375 72.72366333007812 4288.435546875 72.72986602783203 3547.36083984375 72.73365783691406 4320.509765625 74.77627563476562 3587.5400390625 82.38375091552734 3233.880615234375 85.02580261230469 4386.29833984375 85.0328369140625 14702.1328125 88.21633911132812 3483.16845703125 88.3729476928711 4539.59521484375 93.03479766845703 221978.640625 96.03204345703125 4052.775390625 96.66142272949219 4270.849609375 96.66624450683594 4298.48876953125 96.67579650878906 4448.22265625 96.6838607788086 13197.234375 96.6894302368164 7827.43310546875 96.69747924804688 6830.27099609375 96.70148468017578 5077.9130859375 96.70922088623047 6233.3251953125 96.71958923339844 5208.93359375 96.724853515625 6951.736328125 96.73418426513672 8067.8984375 96.74617004394531 6085.89306640625 96.75697326660156 5393.71826171875 96.78338623046875 6868.0703125 96.7893295288086 5120.50634765625 96.8113784790039 5952.681640625 96.83861541748047 4486.6787109375 100.39574432373047 3584.762939453125 114.83983612060547 3577.2392578125 117.47576141357422 3322.676513671875 120.28462219238281 7321.2451171875 121.20697021484375 3725.0126953125 130.1305389404297 4593.4443359375 130.17062377929688 3998.287353515625 130.3920440673828 3904.8603515625 130.43087768554688 3982.38623046875 130.971923828125 4652.18115234375 131.3333282470703 3393.58349609375 132.62295532226562 4177.91455078125 132.69346618652344 4032.044921875 132.73704528808594 4600.947265625 133.49208068847656 3899.84619140625 133.50213623046875 3759.74755859375 133.52969360351562 3599.0185546875 134.17843627929688 3571.335205078125 134.22703552246094 3396.616455078125 134.5177764892578 3086.625244140625 134.53208923339844 5142.80517578125 134.55276489257812 5497.27294921875 134.56846618652344 6106.57275390625 134.67556762695312 3477.205810546875 134.90696716308594 3371.407958984375 134.9866485595703 6001.619140625 135.0025634765625 4668.39111328125 135.01181030273438 6700.63916015625 135.0283660888672 12059.033203125 135.0441436767578 3324.6396484375 135.05726623535156 8178.57275390625 135.06912231445312 4534.48681640625 135.08212280273438 4199.86962890625 135.10218811035156 5412.3203125 135.12942504882812 7518.50048828125 135.43675231933594 4650.056640625 135.4934844970703 4340.880859375 135.69454956054688 5162.29248046875 135.72084045410156 6120.63525390625 135.79917907714844 3956.2587890625 135.95602416992188 4965.97412109375 135.969482421875 4244.75244140625 135.98944091796875 5728.048828125 136.0061798095703 4328.65869140625 136.0316162109375 6164.060546875 136.0472412109375 4447.73095703125 136.0599822998047 5340.13037109375 136.0799102783203 5420.83740234375 136.1126708984375 5219.2744140625 136.1273651123047 5209.998046875 136.14466857910156 4906.7060546875 136.20533752441406 5290.8876953125 136.23898315429688 3706.5986328125 136.26502990722656 3991.500732421875 136.2819061279297 3457.440673828125 136.39447021484375 3544.084716796875 136.41835021972656 3550.679443359375 136.6820526123047 5458.451171875 136.7057647705078 3831.334228515625 136.759033203125 2942.9345703125 136.76876831054688 5871.94921875 136.78639221191406 3993.569580078125 136.99072265625 3995.896240234375 137.00741577148438 5599.31640625 137.02037048339844 4540.14404296875 137.0314483642578 4613.931640625 137.05010986328125 3369.775390625 137.3574676513672 3704.213623046875 137.37033081054688 4529.38232421875 137.3839569091797 4179.03076171875 137.40774536132812 3751.51904296875 137.4138946533203 4427.638671875 137.4217071533203 4202.11669921875 137.57391357421875 4406.85400390625 137.5812225341797 4432.533203125 137.72499084472656 4180.828125 137.76344299316406 4672.16552734375 137.92874145507812 4139.337890625 137.93292236328125 4007.490234375 138.04193115234375 3491.34423828125 138.05642700195312 6665.22412109375 138.0891876220703 5641.7041015625 138.1505889892578 5079.6298828125 138.16171264648438 5413.52197265625 138.1771697998047 3352.07275390625 138.18658447265625 3937.421142578125 138.2067108154297 4709.65380859375 138.2348175048828 4894.814453125 138.2433624267578 4210.6826171875 138.33984375 3532.931396484375 138.3609161376953 4184.142578125 138.47145080566406 4434.20556640625 138.74534606933594 3831.551513671875 139.06536865234375 5484.470703125 139.0880126953125 6051.869140625 139.10870361328125 6799.9580078125 139.1217498779297 3777.700439453125 139.34739685058594 3888.440185546875 139.3696746826172 3755.0166015625 139.42616271972656 4246.775390625 139.4398193359375 5082.94580078125 139.5848846435547 4326.6708984375 139.5948944091797 3938.7744140625 139.74392700195312 6571.9853515625 139.75579833984375 4343.30322265625 140.06491088867188 4278.96484375 140.08306884765625 3730.1845703125 140.19668579101562 3090.43359375 140.4651641845703 3623.233642578125 140.6208953857422 3364.43408203125 140.79104614257812 3694.80859375 140.85455322265625 3992.480224609375 141.0621337890625 3632.30029296875 141.2759552001953 6513.86376953125 141.28839111328125 4760.724609375 141.30140686035156 4552.98046875 141.3339385986328 5483.875 141.37831115722656 3348.186767578125 141.39694213867188 6710.99365234375 141.43260192871094 3480.0341796875 141.4625244140625 4925.25732421875 141.47694396972656 5007.55322265625 141.53504943847656 3575.034912109375 141.5584716796875 3809.363525390625 141.61514282226562 6884.78369140625 141.6357879638672 6067.22705078125 141.6603240966797 6626.67822265625 141.69900512695312 4418.259765625 141.90277099609375 4029.604736328125 141.93836975097656 4540.28125 141.96481323242188 3367.916748046875 142.0122528076172 4873.09130859375 142.11326599121094 4985.63427734375 142.1368408203125 5526.71044921875 142.1839141845703 4826.50244140625 142.20358276367188 4537.74853515625 142.2258758544922 4055.38525390625 142.2779083251953 4326.40283203125 142.3028106689453 4312.09765625 142.35812377929688 4544.53271484375 142.38092041015625 4400.87890625 142.46376037597656 4099.0361328125 142.4840850830078 7903.8154296875 142.5051727294922 7436.71875 142.5244140625 5432.06103515625 142.5336456298828 3400.139892578125 142.5621337890625 3503.773681640625 142.6165313720703 3367.378662109375 142.82958984375 6405.63623046875 142.84022521972656 7726.17919921875 142.85324096679688 7441.22509765625 143.00335693359375 4024.1953125 143.0352020263672 4115.0419921875 143.05413818359375 5964.796875 143.0650634765625 5736.06689453125 143.14991760253906 10222.8857421875 143.26235961914062 3842.120361328125 143.28016662597656 3277.793701171875 143.33538818359375 6285.9814453125 143.36117553710938 4100.359375 143.3898468017578 3680.565673828125 143.40296936035156 4828.3076171875 143.484619140625 4270.9599609375 143.53817749023438 4529.484375 143.55372619628906 4934.2822265625 143.56837463378906 5997.9951171875 143.58798217773438 5012.96875 143.626953125 8436.1025390625 143.71829223632812 5082.5029296875 143.7468719482422 4381.5380859375 143.75765991210938 3632.870361328125 143.77757263183594 4772.19580078125 143.82154846191406 3659.070068359375 143.92047119140625 5700.88427734375 144.0768280029297 3312.024169921875 144.08583068847656 3401.24365234375 144.09730529785156 3915.3037109375 144.12782287597656 4568.3330078125 144.18446350097656 4736.78076171875 144.2303466796875 3269.31005859375 144.24468994140625 5657.06591796875 144.2801055908203 3573.37451171875 144.3261260986328 4934.09130859375 144.3344268798828 5117.44873046875 144.3948516845703 4620.12353515625 144.41539001464844 7899.97314453125 144.43832397460938 5514.69580078125 144.46798706054688 5792.8798828125 144.4915771484375 6526.34765625 144.52503967285156 5230.78564453125 144.5752410888672 5755.85009765625 144.60350036621094 7414.82958984375 144.63499450683594 5143.8017578125 144.66143798828125 5038.853515625 144.7271270751953 3632.362060546875 144.837158203125 4018.990966796875 144.8698272705078 5045.0947265625 144.88998413085938 6576.8271484375 144.91806030273438 4097.54638671875 144.93020629882812 5828.3779296875 144.95278930664062 7018.54296875 144.98495483398438 5402.880859375 144.99566650390625 3768.59716796875 145.0261993408203 6809.72509765625 145.0541534423828 8012.21728515625 145.076416015625 4181.5634765625 145.08897399902344 4502.5830078125 145.1099395751953 4136.76611328125 145.1244354248047 4824.40673828125 145.14425659179688 6912.9130859375 145.22152709960938 5040.31396484375 145.24539184570312 5498.01318359375 145.26194763183594 7282.056640625 145.28338623046875 9254.5703125 145.3249053955078 6404.69384765625 145.33560180664062 6064.6513671875 145.36105346679688 8485.6494140625 145.43763732910156 3938.888671875 145.456787109375 8228.828125 145.4825897216797 9563.841796875 145.5049591064453 4576.33935546875 145.5238037109375 9628.533203125 145.62939453125 7402.84228515625 145.64781188964844 9915.2080078125 145.66761779785156 4509.14697265625 145.69053649902344 4550.5693359375 145.73365783691406 4398.0634765625 145.7555694580078 6981.96484375 145.78897094726562 5640.9384765625 145.8047332763672 7539.66455078125 145.8522491455078 8498.0654296875 145.87884521484375 10743.6240234375 145.9070281982422 10737.154296875 145.93084716796875 7554.6259765625 145.96754455566406 7516.09716796875 145.98280334472656 4665.8623046875 146.0007781982422 4119.32666015625 146.02001953125 4363.19677734375 146.03907775878906 4609.94189453125 146.0594940185547 3820.244140625 146.08132934570312 6753.9345703125 146.10025024414062 4818.49169921875 146.1395263671875 8484.6259765625 146.15798950195312 5273.88623046875 146.18063354492188 4313.71533203125 146.19349670410156 3682.138671875 146.21920776367188 6631.18017578125 146.26588439941406 3372.216064453125 146.32211303710938 3817.34912109375 146.3359375 3706.488525390625 146.35894775390625 7471.4794921875 146.39454650878906 3450.94677734375 146.4262237548828 5040.4140625 146.43930053710938 7312.49365234375 146.4635772705078 3931.10888671875 146.5172119140625 3849.8427734375 146.54055786132812 4104.37158203125 146.60726928710938 3517.677734375 146.6310577392578 6253.37890625 146.64540100097656 8174.48779296875 146.67630004882812 5321.66162109375 146.69000244140625 7766.8046875 146.7435760498047 5632.44970703125 146.79469299316406 4585.64306640625 146.80679321289062 5636.68896484375 146.82516479492188 4705.87890625 146.83729553222656 5439.63720703125 146.86355590820312 6667.087890625 146.88131713867188 7192.49609375 146.9197235107422 7279.2353515625 146.94931030273438 7000.84814453125 146.97262573242188 3520.684814453125 146.98672485351562 4231.041015625 147.0346221923828 4616.2587890625 147.0657958984375 15935.671875 147.09124755859375 12442.9033203125 147.11322021484375 5460.75634765625 147.1551055908203 4537.3984375 147.1776580810547 10884.8154296875 147.18569946289062 10365.2705078125 147.21299743652344 2998.77099609375 147.24607849121094 8327.33203125 147.25669860839844 7420.74755859375 147.27896118164062 7569.77783203125 147.30337524414062 4870.1640625 147.3482208251953 3639.793701171875 147.38665771484375 10998.1162109375 147.41329956054688 8778.4833984375 147.47398376464844 3656.0009765625 147.50062561035156 6491.72900390625 147.56919860839844 3297.85205078125 147.61756896972656 10015.9091796875 147.63671875 9647.095703125 147.70553588867188 4279.40478515625 147.72601318359375 10007.4072265625 147.7469024658203 9229.767578125 147.7645721435547 7681.8740234375 147.79872131347656 3285.065673828125 147.85520935058594 6912.61865234375 147.88450622558594 7294.7783203125 147.9049072265625 5785.83984375 147.9393310546875 11856.611328125 147.96463012695312 10524.7421875 147.99798583984375 9985.23828125 148.06460571289062 5375.99951171875 148.083740234375 5917.46533203125 148.12913513183594 8550.8564453125 148.15321350097656 7611.9970703125 148.2700958251953 13855.1259765625 148.2979736328125 12437.400390625 148.34268188476562 7484.3095703125 148.39590454101562 4826.578125 148.40823364257812 5372.74658203125 148.45339965820312 4444.89404296875 148.50538635253906 5794.2724609375 148.52288818359375 7452.0732421875 148.54446411132812 8982.58203125 148.55694580078125 8436.9169921875 148.58151245117188 13008.234375 148.60565185546875 5535.939453125 148.62237548828125 7353.091796875 148.6441192626953 6326.529296875 148.70294189453125 7200.03662109375 148.73020935058594 8750.26953125 148.74966430664062 5260.25048828125 148.8009490966797 4631.12646484375 148.81304931640625 7860.57421875 148.84567260742188 7339.8193359375 148.86256408691406 12406.98828125 148.89144897460938 11532.29296875 148.91331481933594 5360.7529296875 148.93736267089844 7683.734375 148.95675659179688 7933.64453125 148.98101806640625 6262.1123046875 148.99990844726562 5861.36083984375 149.06349182128906 5646.3759765625 149.130126953125 4351.65869140625 149.1539306640625 9293.96875 149.23965454101562 10515.51171875 149.2725372314453 4584.60205078125 149.3181610107422 4521.4462890625 149.34371948242188 7237.99169921875 149.37619018554688 9888.6083984375 149.44984436035156 4655.2119140625 149.4899139404297 5594.94287109375 149.56298828125 6703.1328125 149.5780029296875 4632.81396484375 149.599853515625 9625.3720703125 149.61376953125 8037.63671875 149.64706420898438 16663.052734375 149.7512664794922 7359.9091796875 149.78012084960938 5907.931640625 149.83193969726562 17879.240234375 149.86419677734375 10241.7265625 149.88092041015625 5197.6591796875 149.94073486328125 7741.1240234375 149.9684600830078 6197.322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006675842 PEPMASS=151.040085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyPhenyl_AceticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675842 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675842 SCANS=422 50.60145950317383 4484.2294921875 50.867923736572266 2709.553955078125 53.055023193359375 2944.958740234375 56.54995346069336 5199.82177734375 56.86541748046875 5084.3330078125 56.86843490600586 7851.9677734375 56.87105178833008 7599.68408203125 56.87357711791992 6375.228515625 56.87773513793945 13463.1748046875 56.880985260009766 18336.96875 56.88572692871094 10757.765625 56.889949798583984 18340.87109375 56.894039154052734 26361.583984375 56.89934539794922 20107.236328125 56.9020881652832 10023.9072265625 56.9045524597168 12495.283203125 56.90770721435547 9539.77734375 56.91275405883789 10270.4052734375 56.91604995727539 14261.4599609375 56.91769790649414 15598.513671875 56.92140197753906 6512.22802734375 56.92457962036133 11653.791015625 56.92961120605469 10076.04296875 56.93723678588867 11836.8349609375 56.9410285949707 7618.67919921875 56.94430160522461 10663.8642578125 56.94990539550781 9362.0947265625 56.953311920166016 7674.65576171875 56.956661224365234 10092.0595703125 56.96290969848633 5479.0283203125 56.96567153930664 7269.9765625 56.969303131103516 7712.720703125 56.97444152832031 4949.23193359375 56.97808074951172 5981.84375 56.98139572143555 3624.75341796875 56.99409866333008 4019.013427734375 57.00290298461914 3257.96142578125 60.52446746826172 3137.234375 62.472442626953125 2659.190185546875 71.75267028808594 2694.43408203125 73.05508422851562 11649.580078125 73.06306457519531 5740.47021484375 73.0736312866211 15125.2109375 73.07757568359375 7172.3515625 73.08177185058594 15059.3125 73.09342956542969 4858.1962890625 73.10018157958984 5760.7041015625 73.10575103759766 10367.4677734375 73.11473846435547 6719.62353515625 73.11862182617188 8526.2001953125 73.12389373779297 3786.9716796875 73.12855529785156 6221.27392578125 73.1326675415039 4781.4951171875 73.13804626464844 7314.32080078125 73.14176177978516 5384.7197265625 73.14704895019531 8616.5087890625 73.15132141113281 3303.837646484375 73.15675354003906 6448.41748046875 73.15983581542969 4471.71923828125 73.16490936279297 4997.3740234375 76.96991729736328 3884.404052734375 81.03496551513672 6564.44677734375 82.11408996582031 3122.4921875 84.05220031738281 3324.4794921875 84.99359130859375 4321.37646484375 85.003662109375 13170.20703125 85.0128402709961 5942.38671875 85.02930450439453 3897.79296875 88.35911560058594 4237.2880859375 88.6447982788086 3080.367431640625 93.03458404541016 4501.966796875 93.47245025634766 3103.6416015625 97.25260925292969 4065.099609375 97.2585678100586 5209.7158203125 97.2691650390625 3744.16162109375 97.28689575195312 10840.4375 97.29380798339844 9097.3564453125 97.29936981201172 5213.3447265625 97.3048095703125 4595.98486328125 97.32052612304688 7132.5244140625 97.32846069335938 5113.947265625 97.33446502685547 4200.44482421875 97.34432220458984 4603.14404296875 97.3532485961914 4272.02783203125 97.36638641357422 4553.10009765625 97.37294006347656 5873.65087890625 97.38262939453125 5641.51953125 97.4012680053711 4990.48876953125 97.40987396240234 5202.755859375 106.0425033569336 7810.64013671875 107.05029296875 128775.9921875 113.53048706054688 3024.339111328125 115.54810333251953 2906.124755859375 120.2662124633789 9228.78125 121.0294189453125 10132.9169921875 130.88494873046875 3367.193115234375 135.86915588378906 7557.283203125 135.87965393066406 4115.0791015625 135.8911590576172 2841.723876953125 135.89865112304688 3982.3369140625 135.91477966308594 8846.060546875 135.92799377441406 5967.37744140625 135.95008850097656 3286.882568359375 135.96804809570312 6135.025390625 136.01556396484375 4774.03662109375 136.02748107910156 4882.728515625 143.07818603515625 3468.92333984375 143.12771606445312 8111.79345703125 156.5263214111328 2922.1484375 157.0834197998047 5108.88623046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675843 PEPMASS=151.039719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyPhenyl_AceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675843 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675843 SCANS=528 50.58058166503906 4917.15771484375 51.845211029052734 2878.8623046875 53.64547348022461 2958.189697265625 54.245689392089844 2324.3310546875 57.11823272705078 3815.611572265625 57.121742248535156 5699.97607421875 57.124671936035156 4851.0185546875 57.12748336791992 9773.23046875 57.13092803955078 10732.4697265625 57.13444137573242 14248.3427734375 57.137115478515625 17666.408203125 57.140869140625 13662.2314453125 57.14435577392578 12530.4501953125 57.14960861206055 22466.318359375 57.15333938598633 15676.111328125 57.15562438964844 5799.28857421875 57.157222747802734 3794.134033203125 57.15996551513672 12105.908203125 57.16405487060547 17441.3671875 57.16718673706055 7773.875 57.17347717285156 17604.755859375 57.18027877807617 7021.24072265625 57.18548583984375 15322.0263671875 57.18893051147461 6912.9140625 57.19336700439453 9443.228515625 57.20077133178711 13490.3642578125 57.20404052734375 5451.64892578125 57.20665740966797 7007.9384765625 57.208106994628906 8348.2685546875 57.213191986083984 14039.2822265625 57.216373443603516 8488.0751953125 57.22069549560547 5356.115234375 57.22557067871094 10004.0341796875 57.22874450683594 3885.151123046875 57.233116149902344 5142.798828125 57.238277435302734 5802.56689453125 57.2443962097168 2982.142578125 57.25059509277344 4279.58837890625 57.2584342956543 2753.503173828125 57.586753845214844 2602.218994140625 66.06973266601562 4326.9248046875 67.62181091308594 4075.55224609375 69.46363067626953 4068.9794921875 69.53365325927734 3537.876220703125 71.19915008544922 2968.339599609375 73.36060333251953 3629.806396484375 73.37458801269531 3966.60009765625 73.37998962402344 6611.8466796875 73.38401794433594 10714.4453125 73.38776397705078 4316.4873046875 73.39089965820312 7065.15869140625 73.39488220214844 5919.94287109375 73.40302276611328 18421.75 73.40745544433594 7297.80126953125 73.41036987304688 4527.0908203125 73.41326141357422 5720.759765625 73.4169692993164 4279.50390625 73.42237091064453 8510.81640625 73.42940521240234 5372.44189453125 73.43511962890625 10352.931640625 73.44148254394531 5967.18994140625 73.44705200195312 7253.85986328125 73.45384979248047 5588.76318359375 73.45878601074219 8043.0947265625 73.46630859375 10438.23828125 73.47679901123047 8255.4755859375 73.48482513427734 6760.81591796875 73.49466705322266 6574.85546875 73.50321197509766 5010.171875 73.52061462402344 4123.22314453125 73.53117370605469 3032.08154296875 73.54948425292969 3189.488037109375 75.17218017578125 3283.42041015625 75.4723892211914 3081.324951171875 80.58650970458984 3389.070068359375 81.03414916992188 4132.166015625 82.5507583618164 3431.188232421875 84.96897888183594 5284.03271484375 84.9759292602539 14668.8154296875 84.9825668334961 4585.46240234375 88.82426452636719 2832.4326171875 89.21292114257812 3103.159912109375 89.26580810546875 3188.378173828125 91.43083190917969 3205.013671875 92.59642028808594 4156.6123046875 94.98580169677734 3809.588623046875 97.69092559814453 5583.1044921875 97.6968994140625 4618.6201171875 97.71992492675781 10364.0810546875 97.72442626953125 10364.984375 97.73150634765625 5410.64599609375 97.7409896850586 5089.587890625 97.76133728027344 5685.5810546875 97.76587677001953 7678.71240234375 97.76985168457031 7380.16259765625 97.779052734375 5899.546875 97.78810119628906 5180.44677734375 97.80487060546875 5352.86572265625 97.81082153320312 6713.8125 97.81842803955078 4646.35302734375 97.82335662841797 3342.34326171875 97.83876037597656 5930.00439453125 97.84638977050781 3752.736328125 106.04244232177734 5572.80859375 107.04985809326172 86624.2890625 120.21629333496094 11870.9658203125 121.0288314819336 9826.7119140625 121.41172790527344 3536.04345703125 136.47068786621094 7044.74267578125 136.4822998046875 7978.0830078125 136.5268096923828 7014.29296875 136.53968811035156 4802.53369140625 136.5492401123047 4879.87841796875 136.57699584960938 9097.0703125 136.59507751464844 4821.4873046875 136.6245880126953 5453.41259765625 138.77264404296875 2889.9033203125 143.06759643554688 9696.1572265625 152.61102294921875 3184.61767578125 153.38331604003906 3405.96826171875 157.0165557861328 4891.25634765625 157.54669189453125 3318.8251953125 159.4535675048828 3196.543701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006675844 PEPMASS=179.03476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyPhenyl_PyruvicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675844 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675844 SCANS=218 54.609092712402344 2649.77734375 57.18592071533203 4221.83154296875 57.19527816772461 4606.6357421875 57.19778823852539 6252.4794921875 57.20099639892578 5809.32275390625 57.205406188964844 8827.2626953125 57.210330963134766 18021.166015625 57.21554946899414 6950.1181640625 57.21788787841797 12835.8525390625 57.221073150634766 14505.35546875 57.222923278808594 20298.662109375 57.22924041748047 16780.16796875 57.233219146728516 18546.458984375 57.23727035522461 8644.248046875 57.23893356323242 8349.806640625 57.24223709106445 5614.59814453125 57.2452392578125 8857.61328125 57.24712371826172 12839.6904296875 57.25014877319336 13599.720703125 57.25450134277344 15176.6279296875 57.25685501098633 10563.7216796875 57.26166534423828 5595.0380859375 57.267303466796875 9869.0986328125 57.27052307128906 10952.6044921875 57.27286911010742 9168.48828125 57.27763366699219 7970.95703125 57.280277252197266 5196.88037109375 57.283447265625 7523.92041015625 57.28573989868164 8980.861328125 57.2901611328125 8850.42578125 57.29745101928711 7162.08544921875 57.30080795288086 3563.0791015625 57.3028564453125 5066.77392578125 57.30599594116211 5026.8544921875 57.310386657714844 4312.505859375 57.315223693847656 5565.51318359375 58.856388092041016 2979.041748046875 62.24692153930664 2896.404541015625 62.47175598144531 3820.353271484375 66.35932922363281 2755.86767578125 69.45263671875 2948.089599609375 69.4863052368164 3697.25537109375 69.51971435546875 3246.38671875 73.4743881225586 6738.17919921875 73.47924041748047 9833.787109375 73.48844146728516 7375.20849609375 73.4922866821289 8580.2431640625 73.49810028076172 18299.482421875 73.50666046142578 12648.16015625 73.5115737915039 8993.5966796875 73.51700592041016 6769.591796875 73.52876281738281 9988.4189453125 73.53556060791016 10367.333984375 73.5424575805664 9173.3095703125 73.55103302001953 8743.69921875 73.56059265136719 6369.65283203125 73.56951904296875 11508.7353515625 73.57615661621094 5644.5986328125 73.58790588378906 7826.8447265625 73.6059341430664 5421.8330078125 73.62303161621094 3355.26025390625 76.96148681640625 3610.945556640625 79.72584533691406 3195.87939453125 83.83775329589844 3342.09375 84.9569091796875 4024.48291015625 84.96666717529297 5001.39111328125 84.9720458984375 14564.2646484375 84.9775390625 8436.4736328125 88.25399017333984 4523.92041015625 89.24327850341797 3685.463134765625 89.2484359741211 2818.568359375 89.25580596923828 3751.214599609375 94.5441665649414 2670.205810546875 94.54764556884766 2667.917236328125 97.1224136352539 3383.5263671875 97.81814575195312 2925.6630859375 97.82261657714844 2989.436767578125 97.82608795166016 2981.220947265625 97.83790588378906 5338.14697265625 97.84680938720703 14102.662109375 97.85230255126953 9662.1953125 97.85994720458984 8136.4462890625 97.8917007446289 6485.3837890625 97.9042739868164 6215.41162109375 97.91433715820312 4671.640625 97.92857360839844 7368.5068359375 97.95629119873047 6838.99072265625 97.98433685302734 4672.55126953125 103.31155395507812 3407.0205078125 107.05027770996094 36832.265625 111.90179443359375 3305.317138671875 114.3591079711914 3774.0927734375 114.62224578857422 3415.214111328125 120.19196319580078 3857.030517578125 120.21515655517578 3069.29345703125 121.02953338623047 4511.6845703125 130.06947326660156 3247.030029296875 134.98797607421875 10784.8359375 136.61187744140625 3009.09033203125 136.6513214111328 4927.2294921875 136.66104125976562 7001.99609375 136.67532348632812 4046.735595703125 136.67796325683594 4031.344482421875 136.7084503173828 7655.4091796875 136.7230987548828 6477.10009765625 136.74769592285156 6232.3623046875 136.77304077148438 4694.07763671875 136.78314208984375 3667.138671875 136.818115234375 4876.71337890625 141.97482299804688 3152.875 143.1012420654297 5289.9208984375 148.39903259277344 3137.376220703125 151.04180908203125 3245.47900390625 156.97463989257812 3433.618408203125 160.833251953125 3347.710693359375 166.63803100585938 2802.428955078125 168.05262756347656 4159.51513671875 170.99806213378906 3890.892822265625 171.56973266601562 3011.389892578125 173.06863403320312 4313.53857421875 173.15599060058594 3982.67724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675845 PEPMASS=381.058838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyPhenyl_PyruvicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675845 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675845 SCANS=250 95.0157241821289 4632.55419921875 97.8211441040039 6176.65625 97.82769775390625 4001.005126953125 97.8503646850586 13117.23046875 97.85736083984375 7613.28515625 97.87071228027344 5533.599609375 97.87832641601562 8981.625 97.8856430053711 4132.36376953125 97.89298248291016 4153.4677734375 97.90040588378906 6528.69287109375 97.91496276855469 6365.97314453125 97.91975402832031 3514.617919921875 97.92743682861328 5851.611328125 97.94181060791016 5323.99072265625 97.95378112792969 6564.84912109375 97.96158599853516 6578.86376953125 97.96680450439453 5512.97802734375 97.98178100585938 5862.89599609375 97.989990234375 4060.669921875 97.99502563476562 3399.41259765625 98.91477966308594 3436.533203125 99.25348663330078 2975.441650390625 101.02660369873047 3123.3037109375 120.25428009033203 9311.494140625 136.6541290283203 6452.2353515625 136.665283203125 7820.79931640625 136.69049072265625 4761.6416015625 136.70111083984375 7220.06201171875 136.71511840820312 4911.271484375 136.7378387451172 6098.1162109375 136.7615509033203 4112.58642578125 136.78097534179688 4425.9248046875 136.80877685546875 4121.97607421875 136.8274688720703 4193.14501953125 138.6815643310547 2726.486572265625 143.11257934570312 10124.0654296875 156.58074951171875 3601.415283203125 158.92449951171875 3361.6220703125 173.1665802001953 5071.81640625 179.03489685058594 14454.5263671875 181.8110809326172 3209.32177734375 183.81494140625 3223.01416015625 191.8732147216797 10477.923828125 198.5675048828125 5401.234375 199.2186737060547 9771.37109375 201.0167236328125 21343.615234375 204.13319396972656 8851.8818359375 204.1802520751953 5467.2568359375 204.2119903564453 9644.0517578125 204.2416229248047 4226.92138671875 204.26315307617188 4732.9873046875 204.31434631347656 8658.412109375 204.3436737060547 6044.5625 204.39846801757812 6191.3212890625 204.48260498046875 4263.5654296875 205.4770965576172 3599.241943359375 207.49205017089844 4762.24072265625 217.56581115722656 3810.595947265625 229.8751983642578 3055.73779296875 235.78114318847656 3406.521240234375 239.67652893066406 9054.0537109375 257.6312561035156 3572.7841796875 262.6063537597656 4563.58984375 276.8201599121094 3470.562255859375 278.2393798828125 4566.52978515625 280.5076599121094 3538.08740234375 281.6473388671875 3781.683349609375 283.8463439941406 11934.4267578125 294.72979736328125 3511.49853515625 307.8473205566406 5622.61669921875 322.1306457519531 3402.106689453125 337.7804870605469 3887.760498046875 339.85186767578125 3890.902587890625 339.8935546875 26924.82421875 340.0036926269531 3787.035888671875 342.9920959472656 8421.3232421875 349.0166320800781 4913.05908203125 353.3961486816406 8562.5458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675846 PEPMASS=179.034393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_HydroxyPhenyl_PyruvicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675846 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675846 SCANS=258 50.580657958984375 4742.95068359375 56.423099517822266 5283.4501953125 56.42643356323242 2964.342529296875 56.432559967041016 8955.0830078125 56.435482025146484 16380.546875 56.438941955566406 12734.47265625 56.44166946411133 7075.173828125 56.447513580322266 25521.833984375 56.4512939453125 12643.912109375 56.454566955566406 11957.2490234375 56.45901870727539 11140.42578125 56.46354675292969 20618.013671875 56.46592330932617 14258.82421875 56.46857833862305 17001.03125 56.4721565246582 10336.029296875 56.477142333984375 11890.5517578125 56.481117248535156 9654.5556640625 56.48477554321289 5617.466796875 56.48838424682617 12016.4365234375 56.490291595458984 9967.6533203125 56.493431091308594 5047.76318359375 56.49962615966797 14805.453125 56.503421783447266 9012.7841796875 56.50759506225586 4506.70947265625 56.51175308227539 14888.8740234375 56.516021728515625 8597.7763671875 56.519893646240234 6044.767578125 56.52409744262695 12168.1455078125 56.52861785888672 5092.7734375 56.53086853027344 5285.24365234375 56.53655242919922 6917.41162109375 56.54081726074219 5148.25634765625 56.548919677734375 5536.3564453125 56.56109619140625 4512.525390625 67.62127685546875 3454.7265625 68.4499282836914 3496.129638671875 72.48140716552734 6446.16015625 72.48664855957031 4555.1435546875 72.49095153808594 5576.88525390625 72.49929809570312 14846.451171875 72.50434112548828 10474.091796875 72.50899505615234 8581.685546875 72.51754760742188 13125.15625 72.52320861816406 14493.13671875 72.53446960449219 3775.38330078125 72.54159545898438 10862.0947265625 72.54845428466797 4548.13916015625 72.55406951904297 3683.69482421875 72.55809020996094 7718.3583984375 72.56254577636719 8609.2998046875 72.5704574584961 5307.59521484375 72.57477569580078 7736.8662109375 72.58065795898438 7622.95556640625 72.58810424804688 6084.2529296875 72.5928955078125 6911.6513671875 72.59877014160156 4956.7744140625 72.6062240600586 6104.6005859375 72.61091613769531 4822.25146484375 74.74722290039062 3728.75927734375 76.93843078613281 5260.3720703125 78.17578887939453 3163.235107421875 79.26481628417969 2769.74072265625 80.50789642333984 3358.939208984375 85.01136779785156 3894.494384765625 85.02548217773438 15845.8408203125 87.86358642578125 3595.854248046875 88.38009643554688 3995.629150390625 89.59233856201172 3116.053955078125 91.37857818603516 2996.407958984375 96.50177764892578 4258.716796875 96.51553344726562 6350.65185546875 96.51974487304688 8274.1201171875 96.52915954589844 8392.9775390625 96.54473114013672 7507.0439453125 96.55233001708984 8161.39208984375 96.56824493408203 6907.1376953125 96.58015441894531 6750.546875 96.61199951171875 6936.1669921875 96.6311264038086 5211.591796875 96.6384506225586 5324.498046875 96.6467514038086 3036.11181640625 96.66944122314453 3552.178955078125 96.69733428955078 3058.18115234375 103.89990997314453 3012.11572265625 107.0499038696289 27667.380859375 111.95143127441406 3266.8701171875 116.08155822753906 2890.9833984375 120.11405944824219 3152.969482421875 120.21635437011719 10930.3017578125 134.79510498046875 4063.243408203125 134.8101806640625 4866.78271484375 134.81956481933594 8021.60546875 134.83901977539062 8040.4990234375 134.85633850097656 4703.52587890625 134.8733673095703 6206.0830078125 134.8831024169922 5295.2421875 134.89801025390625 4575.63525390625 134.9097137451172 5048.505859375 134.9303741455078 3065.167724609375 134.95436096191406 3962.19140625 134.9877471923828 11332.205078125 143.06712341308594 9212.4384765625 150.65029907226562 3455.2841796875 157.01588439941406 4742.90625 160.3920135498047 3350.564453125 162.2079315185547 3092.59765625 166.56092834472656 3035.59423828125 168.11293029785156 3353.234375 168.11911010742188 2809.390869140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675847 PEPMASS=192.066071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_MethylHippuricAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675847 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675847 SCANS=540 50.60568618774414 7137.1748046875 51.88943862915039 5223.064453125 51.89485168457031 5665.6357421875 51.96352767944336 6481.3818359375 53.01034927368164 6058.9541015625 53.7646369934082 4566.56640625 55.0689582824707 6076.8134765625 56.901058197021484 7760.30029296875 56.90406036376953 11122.6953125 56.907501220703125 8397.111328125 56.91339874267578 13868.2353515625 56.91667175292969 29546.82421875 56.920074462890625 27773.326171875 56.9248046875 26740.064453125 56.9283447265625 30891.2421875 56.933284759521484 46785.67578125 56.9367561340332 28052.720703125 56.93948745727539 10700.96484375 56.943023681640625 29857.490234375 56.945953369140625 35025.91015625 56.94834899902344 24227.6171875 56.953094482421875 24220.923828125 56.956260681152344 28891.83203125 56.96031951904297 11547.0009765625 56.96339416503906 17060.58203125 56.96809387207031 32868.29296875 56.97113037109375 11424.791015625 56.97311782836914 14042.3994140625 56.97622299194336 13325.5849609375 56.97785186767578 13678.88671875 56.981048583984375 16369.3173828125 56.982826232910156 21528.841796875 56.9906005859375 20549.95703125 56.995018005371094 23926.259765625 56.99746322631836 17288.810546875 57.00327682495117 14569.494140625 57.00743103027344 16855.609375 57.009742736816406 12468.8359375 57.015846252441406 8853.189453125 57.019805908203125 15375.1240234375 57.0222053527832 10658.5654296875 57.032470703125 10706.6953125 57.044864654541016 7487.6689453125 62.425148010253906 6511.0869140625 65.6723403930664 5900.40234375 67.5312728881836 6421.482421875 70.08473205566406 5961.82568359375 71.40306091308594 5654.33740234375 73.10005187988281 10001.0009765625 73.10501098632812 11657.22265625 73.10909271240234 10801.5966796875 73.11770629882812 18478.935546875 73.12393188476562 28289.146484375 73.12857818603516 10670.6318359375 73.13401794433594 12103.470703125 73.1379623413086 21904.95703125 73.14261627197266 23298.5 73.1544189453125 23081.732421875 73.16403198242188 11065.29296875 73.16793060302734 9998.41015625 73.17451477050781 16933.322265625 73.17833709716797 13458.83203125 73.18309020996094 9011.576171875 73.18671417236328 5990.232421875 73.19002532958984 11696.3310546875 73.19593048095703 13089.40234375 73.20272064208984 11073.8642578125 73.20841979980469 10770.8935546875 73.21373748779297 9364.6484375 73.2323226928711 7663.31298828125 84.9989242553711 27270.306640625 85.0028305053711 10405.953125 88.37887573242188 7241.84619140625 89.03433990478516 5273.8779296875 91.05548858642578 347279.8125 92.38066101074219 6176.69970703125 95.03279876708984 6736.12158203125 97.33747863769531 12832.6767578125 97.34843444824219 19317.767578125 97.35432434082031 13383.5107421875 97.36930847167969 19208.103515625 97.37702178955078 16176.6708984375 97.39373016357422 14107.6328125 97.41068267822266 13250.2666015625 97.42463684082031 9296.8896484375 97.43181610107422 6510.9990234375 97.43995666503906 13479.08203125 97.45118713378906 10516.8837890625 97.4587173461914 11011.0517578125 97.46817016601562 7470.27734375 97.47908020019531 8708.9794921875 97.51451110839844 6581.240234375 100.34871673583984 5823.9609375 110.54085540771484 6858.62060546875 116.05059814453125 16947.76171875 117.06065368652344 6492.22900390625 119.72221374511719 6456.06591796875 120.27361297607422 12157.77734375 124.27100372314453 7457.6240234375 125.05595397949219 6222.44287109375 135.04425048828125 7361.26904296875 135.94485473632812 8976.3251953125 135.96347045898438 15991.5419921875 135.99044799804688 13420.6845703125 136.00852966308594 13848.6015625 136.02471923828125 9894.96484375 136.03640747070312 11839.1845703125 136.05935668945312 14813.2568359375 136.07745361328125 8942.1162109375 136.08828735351562 9269.232421875 136.10653686523438 11289.140625 136.18087768554688 7454.7958984375 143.12448120117188 7575.759765625 143.1565704345703 7914.765625 146.0614013671875 63939.2265625 147.7747802734375 15558.623046875 147.77903747558594 8361.240234375 147.84530639648438 18744.58984375 147.8497772216797 9639.6923828125 147.86697387695312 19758.896484375 147.8719940185547 13211.373046875 147.8778839111328 21136.298828125 147.88287353515625 14753.9169921875 147.8997039794922 20393.361328125 147.90432739257812 13198.58984375 147.91603088378906 30652.904296875 147.92039489746094 15722.8271484375 147.9268798828125 19287.974609375 147.9322052001953 34445.29296875 147.9371337890625 21428.154296875 147.94302368164062 26437.537109375 147.94845581054688 24504.40625 147.95376586914062 28002.501953125 147.96490478515625 30472.28125 147.9700164794922 35215.25390625 147.97579956054688 39500.80078125 147.9807586669922 26848.458984375 147.9866180419922 47088.2421875 147.99171447753906 34094.9921875 147.99761962890625 58167.38671875 148.002685546875 39720.96484375 148.0080108642578 45181.28125 148.01382446289062 58444.21875 148.0192413330078 65253.76171875 148.0242462158203 53476.5 148.0303192138672 84241.828125 148.0352783203125 73127.53125 148.04092407226562 84010.78125 148.04644775390625 98321.9765625 148.0518798828125 106846.1875 148.05780029296875 60848.68359375 148.0765838623047 16504933.0 148.089111328125 144891.140625 148.09547424316406 112417.203125 148.10040283203125 90048.25 148.1063690185547 93770.890625 148.1116180419922 90385.78125 148.11729431152344 88894.671875 148.12252807617188 61110.40625 148.12808227539062 75851.7109375 148.1333770751953 56428.53515625 148.13906860351562 55373.8125 148.1443634033203 56318.81640625 148.15003967285156 53220.12890625 148.1549530029297 34092.51953125 148.16091918945312 47234.43359375 148.1659698486328 33959.171875 148.17185974121094 41907.671875 148.17697143554688 31999.623046875 148.18814086914062 31778.39453125 148.193359375 29190.96875 148.19908142089844 32227.28515625 148.2042694091797 23952.994140625 148.2153778076172 25205.7265625 148.22048950195312 18409.8046875 148.23182678222656 25124.470703125 148.23683166503906 19185.27734375 148.24832153320312 24650.130859375 148.25302124023438 15709.841796875 148.25918579101562 20689.931640625 148.26416015625 17104.125 149.83233642578125 8363.4677734375 162.05776977539062 9261.6064453125 168.12155151367188 8112.78564453125 170.98411560058594 6399.62451171875 173.13792419433594 7904.4814453125 173.19529724121094 6623.8369140625 173.21322631835938 5474.09814453125 173.22604370117188 9582.8798828125 174.0558319091797 158166.46875 189.18893432617188 5767.48779296875 191.9066162109375 9002.0888671875 192.066162109375 2279331.5 192.09474182128906 9183.8134765625 192.09986877441406 9179.50390625 192.10870361328125 8495.509765625 192.1151885986328 6437.5205078125 192.12576293945312 10231.3115234375 192.1315155029297 6612.58203125 198.68775939941406 13150.87890625 199.34756469726562 21870.7265625 203.08570861816406 11977.2880859375 203.10877990722656 13191.294921875 203.13421630859375 12919.6474609375 203.1614227294922 17027.18359375 203.19529724121094 19141.009765625 203.21363830566406 7643.86669921875 203.2267608642578 7120.75390625 203.2600860595703 15327.80859375 203.2725372314453 9896.5869140625 203.310791015625 13059.455078125 203.34384155273438 9413.107421875 203.39625549316406 7577.126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006675848 PEPMASS=407.121368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_MethylHippuricAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675848 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675848 SCANS=541 101.89232635498047 3220.3525390625 120.26921081542969 10362.935546875 135.9421844482422 8389.5166015625 135.95401000976562 6215.9404296875 135.96536254882812 6045.3876953125 135.98599243164062 8391.73828125 136.02256774902344 7111.42041015625 136.0453643798828 6683.9765625 136.0581817626953 4198.5693359375 136.08364868164062 3417.210693359375 136.09625244140625 5009.5009765625 136.1083221435547 4367.04638671875 143.12994384765625 8616.7109375 143.9535675048828 3099.111083984375 148.0765838623047 204376.59375 158.42799377441406 4178.5029296875 159.39639282226562 3337.326904296875 163.59759521484375 2659.35888671875 168.11830139160156 6601.521484375 170.98696899414062 2973.81640625 180.31414794921875 3427.146484375 180.89695739746094 3262.479736328125 191.87661743164062 4942.5869140625 191.88723754882812 4316.4755859375 191.90032958984375 14495.0830078125 191.9167938232422 6110.11376953125 191.9322052001953 4699.21484375 191.93960571289062 5179.02685546875 191.96485900878906 8241.044921875 191.9720001220703 7506.859375 191.98117065429688 9881.8212890625 191.9969940185547 11133.32421875 192.0039825439453 9515.4638671875 192.0124053955078 11581.078125 192.02081298828125 14277.5146484375 192.0283203125 14020.90234375 192.03695678710938 14093.3349609375 192.0660400390625 2826053.75 192.1011199951172 15056.6162109375 192.10858154296875 13035.7294921875 192.11727905273438 14370.1943359375 192.1244659423828 10809.57421875 192.13253784179688 9595.95703125 192.14158630371094 10592.125 192.14720153808594 7092.2900390625 192.15728759765625 7400.30126953125 192.1650848388672 6659.83642578125 192.17356872558594 6644.16748046875 192.17965698242188 4481.6396484375 192.19757080078125 5548.6591796875 192.20574951171875 5285.9892578125 192.2141571044922 4225.83349609375 198.68798828125 5674.83056640625 199.34957885742188 9057.8388671875 201.9195098876953 3148.07666015625 203.04786682128906 4798.0859375 203.0675506591797 5859.1689453125 203.087646484375 3778.24609375 203.1047821044922 6381.54736328125 203.130126953125 7212.625 203.14735412597656 6565.1298828125 203.17294311523438 7896.32421875 203.19302368164062 9265.6103515625 203.23878479003906 7164.73486328125 203.27322387695312 4020.336669921875 203.32968139648438 6404.6533203125 203.3512725830078 3726.042236328125 203.4151153564453 4046.89404296875 203.43930053710938 3997.3134765625 203.52203369140625 3663.593017578125 203.5840301513672 2875.764404296875 213.81329345703125 4646.7177734375 214.04791259765625 19954.33203125 232.04501342773438 9034.8896484375 239.70668029785156 7849.3330078125 243.92758178710938 4015.896484375 246.0646514892578 3728.984619140625 248.87672424316406 3174.990234375 262.6886901855469 8426.82421875 268.9137878417969 2911.7138671875 279.6922607421875 4218.04248046875 280.9346923828125 2770.99169921875 281.0616455078125 3212.176025390625 283.5603332519531 4128.61767578125 283.84722900390625 13635.154296875 307.89007568359375 5153.201171875 321.15380859375 3027.96142578125 331.9713134765625 2848.35009765625 335.66357421875 3675.65380859375 335.8480224609375 5124.34814453125 335.99468994140625 3411.937744140625 336.38092041015625 3982.1533203125 339.8897399902344 6565.70166015625 339.9883728027344 29418.150390625 340.0973205566406 4136.8603515625 343.10430908203125 10092.3037109375 348.9536437988281 8296.7626953125 353.447021484375 4191.79443359375 363.1108093261719 4772.86328125 END IONS BEGIN IONS TITLE=CCMSLIB00006675849 PEPMASS=192.065567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675849 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675849 SCANS=711 57.802669525146484 5796.3583984375 57.80561065673828 4137.46533203125 57.8120231628418 10754.8369140625 57.81574249267578 13786.4892578125 57.818363189697266 9850.2275390625 57.82540512084961 16861.2421875 57.8289680480957 27087.857421875 57.83255386352539 12520.9326171875 57.83580017089844 14578.9501953125 57.83876037597656 19022.587890625 57.84191131591797 14647.322265625 57.84514617919922 11894.2470703125 57.85040283203125 15160.2587890625 57.85818862915039 9803.564453125 57.86427688598633 11122.9560546875 57.86704635620117 7657.2470703125 57.87091064453125 13769.5078125 57.876216888427734 9228.1884765625 57.87962341308594 12829.466796875 57.88401794433594 11573.4814453125 57.888587951660156 10684.08203125 57.892330169677734 11784.5693359375 57.896671295166016 7530.3076171875 57.901466369628906 7290.5595703125 57.9051513671875 7185.3896484375 57.90959548950195 6196.03515625 57.91403579711914 4592.8271484375 57.917938232421875 4969.4970703125 57.927032470703125 4658.52685546875 57.9395637512207 4168.064453125 59.843223571777344 3719.9892578125 69.71691131591797 3550.70751953125 70.49175262451172 4453.18310546875 70.61257934570312 3229.4736328125 70.63121795654297 3973.088623046875 70.64530944824219 2944.084228515625 71.98469543457031 4234.083984375 74.24944305419922 5780.7626953125 74.2548599243164 6072.986328125 74.25951385498047 5065.2734375 74.26287841796875 3543.015625 74.26654815673828 4573.287109375 74.27052307128906 10426.7099609375 74.27470397949219 11566.744140625 74.279052734375 11900.146484375 74.28433227539062 6089.92822265625 74.28846740722656 15878.39453125 74.29377746582031 7099.88818359375 74.29917907714844 6849.1064453125 74.30633544921875 8322.283203125 74.3166275024414 9511.244140625 74.325439453125 6396.1533203125 74.32968139648438 6668.1416015625 74.3359146118164 12305.5234375 74.34339904785156 8193.095703125 74.34774780273438 4666.45166015625 74.35474395751953 7454.73486328125 74.3615493774414 4559.3330078125 74.36656188964844 4645.1650390625 74.37315368652344 5946.98291015625 74.38002014160156 3722.498291015625 75.1944808959961 2822.519287109375 78.19865417480469 3021.298583984375 82.25591278076172 5300.84375 84.92179107666016 16278.4345703125 84.93437194824219 4664.00146484375 90.533203125 2993.424072265625 91.05520629882812 192231.90625 94.89315795898438 5531.76025390625 98.85765838623047 4322.841796875 98.87410736083984 6047.576171875 98.88621520996094 10278.615234375 98.8938980102539 6497.1220703125 98.90164184570312 11277.14453125 98.91102600097656 5665.41357421875 98.92266845703125 7508.2392578125 98.94503021240234 7719.49951171875 98.95783996582031 5490.68603515625 98.96363067626953 4051.781982421875 98.97399139404297 9256.2734375 98.98562622070312 4672.78955078125 99.0030288696289 5808.888671875 99.01471710205078 4401.03662109375 99.0312271118164 4369.14599609375 99.0427474975586 3537.730224609375 101.11270141601562 3535.041015625 102.33345794677734 3669.66162109375 106.78063201904297 3144.895751953125 109.50665283203125 2990.324951171875 113.88431549072266 3236.2548828125 116.05018615722656 10293.95703125 120.09898376464844 9905.318359375 124.49908447265625 3075.98388671875 125.06842803955078 3000.31005859375 133.04266357421875 3252.189453125 138.10337829589844 6320.818359375 138.11416625976562 6650.5498046875 138.1288299560547 5452.767578125 138.14576721191406 6997.29443359375 138.16526794433594 6218.80322265625 138.2019500732422 7773.232421875 138.25184631347656 5450.45703125 138.26490783691406 3061.346923828125 142.9281768798828 3918.030029296875 146.0606231689453 34536.40234375 147.07037353515625 4732.98291015625 147.5787353515625 4610.33544921875 147.83460998535156 4380.73681640625 147.8394317626953 8899.1318359375 147.85069274902344 8216.09375 147.85574340820312 8436.2177734375 147.86167907714844 7340.97705078125 147.86691284179688 11110.8974609375 147.8719024658203 8402.23046875 147.8833465576172 9806.3701171875 147.8883514404297 9852.23828125 147.8997039794922 8120.71826171875 147.90480041503906 12504.0439453125 147.91061401367188 11661.6396484375 147.91543579101562 12227.0830078125 147.9318084716797 18097.271484375 147.93771362304688 9864.330078125 147.9427947998047 15526.423828125 147.9485626220703 16104.23046875 147.9536895751953 13547.9794921875 147.95933532714844 16073.5888671875 147.96461486816406 17913.755859375 147.9703826904297 14537.572265625 147.9755401611328 18090.28125 147.98118591308594 20882.216796875 147.986328125 20422.806640625 147.9920196533203 23922.31640625 147.99732971191406 22353.31640625 148.00283813476562 30490.646484375 148.00830078125 21840.935546875 148.0137939453125 25927.10546875 148.0189971923828 38492.921875 148.02471923828125 34341.03515625 148.03009033203125 34285.265625 148.03550720214844 49173.1328125 148.041015625 36944.625 148.04635620117188 60712.46484375 148.05169677734375 51644.0703125 148.05821228027344 58068.109375 148.06178283691406 53392.00390625 148.076171875 8661437.0 148.095703125 48783.16015625 148.1003875732422 54789.66015625 148.10658264160156 42881.42578125 148.1114501953125 53409.09765625 148.117431640625 36286.3359375 148.12242126464844 42783.73828125 148.12814331054688 34183.18359375 148.1338653564453 25435.353515625 148.13876342773438 33144.609375 148.14439392089844 32317.14453125 148.15000915527344 20695.505859375 148.15516662597656 25644.962890625 148.1609344482422 21006.80078125 148.16622924804688 18564.935546875 148.17178344726562 22174.857421875 148.17703247070312 15347.6513671875 148.18255615234375 21614.98046875 148.18792724609375 14330.0458984375 148.21006774902344 12266.9462890625 148.21517944335938 14832.322265625 148.22116088867188 8792.7177734375 148.2259979248047 15630.4208984375 148.23184204101562 11733.0029296875 148.23695373535156 10614.8671875 148.24310302734375 8736.865234375 148.24774169921875 12878.91796875 162.0557861328125 6467.96240234375 167.81419372558594 4436.09619140625 167.83863830566406 4164.09375 167.84945678710938 3357.24462890625 172.9427947998047 5323.58544921875 174.05519104003906 80104.4921875 182.0135498046875 2977.64697265625 184.71922302246094 2851.75 192.06558227539062 105924.1484375 198.32420349121094 3965.385986328125 198.37510681152344 6379.3310546875 199.01976013183594 9684.6826171875 199.09915161132812 4118.27978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675850 PEPMASS=385.138733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675850 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675850 SCANS=715 96.06233215332031 3495.153076171875 98.84046936035156 3481.3935546875 98.84706115722656 6057.7001953125 98.86046600341797 3449.9189453125 98.87601470947266 12784.130859375 98.88654327392578 8523.955078125 98.8923110961914 3809.83935546875 98.90509033203125 6846.60546875 98.91114807128906 5651.72412109375 98.93017578125 6344.79931640625 98.95516967773438 6990.1474609375 98.98314666748047 6767.78076171875 99.01142883300781 5106.83984375 100.72089385986328 3330.643798828125 102.33483123779297 3453.35693359375 120.10152435302734 8466.83203125 120.79650115966797 4384.16796875 125.27454376220703 3103.002197265625 138.09033203125 11444.896484375 138.10992431640625 5643.36376953125 138.13986206054688 8984.71484375 138.15487670898438 5122.70556640625 138.17291259765625 5035.283203125 138.18345642089844 3565.21923828125 138.22012329101562 4112.96484375 141.98516845703125 3353.75146484375 142.93133544921875 4153.66259765625 148.0758514404297 25847.779296875 161.3482666015625 2881.68212890625 167.80810546875 6949.9384765625 172.9444122314453 4881.6572265625 177.1475830078125 2967.5224609375 192.0653839111328 887451.375 198.37496948242188 6272.9345703125 199.0173797607422 9289.18359375 206.26422119140625 9652.3408203125 206.28414916992188 3190.1015625 206.30636596679688 4828.8798828125 206.35076904296875 10405.802734375 206.39295959472656 5093.17724609375 206.41258239746094 7353.6669921875 206.44903564453125 4555.9072265625 206.49900817871094 6932.43017578125 206.56480407714844 5151.66162109375 206.8384552001953 3184.619873046875 207.1693115234375 6995.765625 239.36798095703125 4187.19287109375 258.0364685058594 2984.402099609375 262.1998596191406 7779.97021484375 270.2279052734375 8579.8486328125 272.21502685546875 3096.4521484375 273.5941162109375 7138.73193359375 277.20001220703125 4348.0546875 277.2954406738281 3729.607421875 278.05987548828125 3792.987060546875 279.0158386230469 3745.417236328125 279.0378112792969 2716.01708984375 279.4075012207031 3854.839599609375 279.61083984375 2838.20361328125 279.8628234863281 6243.1787109375 280.3018493652344 4052.34228515625 280.8962097167969 3580.14990234375 283.84796142578125 11885.7080078125 339.54620361328125 3735.122802734375 339.5979309082031 4415.45947265625 339.6601867675781 23035.66015625 339.71588134765625 8073.439453125 340.9358215332031 3000.225830078125 341.1052551269531 5900.38623046875 341.1490173339844 5585.09326171875 341.1938781738281 3776.885009765625 342.4627990722656 10123.7880859375 352.9525146484375 8318.322265625 381.7789306640625 2875.8984375 384.2557678222656 3746.599853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675851 PEPMASS=407.120514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4_MethylHippuricAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675851 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675851 SCANS=712 108.33330535888672 3422.23095703125 120.09624481201172 8656.1494140625 124.06011962890625 2765.30908203125 130.95755004882812 3132.517578125 138.06837463378906 5191.9375 138.0806427001953 4109.154296875 138.09510803222656 5799.03759765625 138.10597229003906 5164.3798828125 138.11585998535156 7921.27880859375 138.1271514892578 5303.3486328125 138.1389617919922 6072.45166015625 138.1639404296875 7661.59033203125 138.18966674804688 6064.3232421875 138.2081298828125 3866.454345703125 138.2379150390625 6498.365234375 138.2532501220703 3902.99365234375 138.2831573486328 2587.512939453125 142.92425537109375 6633.23828125 146.06072998046875 3732.789794921875 147.61679077148438 2877.9013671875 148.0760955810547 325283.0 149.6842498779297 2988.761962890625 156.86050415039062 3871.46337890625 159.95028686523438 2980.274658203125 167.8116912841797 3641.225341796875 167.88002014160156 2923.164306640625 172.93992614746094 5065.5673828125 174.05484008789062 4234.806640625 183.8771209716797 3170.890625 190.29446411132812 4103.04345703125 191.61949157714844 4873.15185546875 191.6267547607422 3412.219970703125 191.83604431152344 5669.7119140625 191.84339904785156 6206.26318359375 191.85108947753906 4856.40673828125 191.8841552734375 8131.0244140625 191.89137268066406 5631.24169921875 191.90817260742188 9188.279296875 191.9154815673828 8218.9775390625 191.9242401123047 11108.5673828125 191.93177795410156 9153.064453125 191.94044494628906 10347.8544921875 191.94769287109375 11940.3115234375 191.95611572265625 12275.193359375 191.96426391601562 13497.5625 191.9722137451172 14906.171875 191.9801483154297 14321.9541015625 191.9884033203125 18210.900390625 191.99612426757812 16990.271484375 192.0045623779297 23743.73046875 192.01231384277344 22240.27734375 192.0208282470703 25620.2265625 192.02745056152344 21694.791015625 192.03713989257812 28186.61328125 192.06541442871094 4606181.5 192.0934600830078 16096.373046875 192.10096740722656 32290.25390625 192.10870361328125 23182.26171875 192.11692810058594 24482.859375 192.12472534179688 19699.728515625 192.13323974609375 20494.46484375 192.14085388183594 15900.2470703125 192.1492462158203 17122.08203125 192.1571502685547 14176.7080078125 192.1652069091797 12741.4951171875 192.1732177734375 11716.78125 192.18141174316406 12633.59765625 192.18971252441406 12014.4365234375 192.1969451904297 7231.0166015625 192.2054901123047 11789.37890625 192.21363830566406 9295.4931640625 192.22145080566406 7484.30615234375 192.23806762695312 8951.2392578125 192.24557495117188 6539.1298828125 192.3351593017578 6329.212890625 192.34178161621094 4293.62255859375 198.37429809570312 4569.3671875 199.0179443359375 12810.0087890625 206.26622009277344 7050.5322265625 206.2852325439453 4839.91162109375 206.30621337890625 6804.45654296875 206.3317413330078 4364.9931640625 206.347900390625 4120.09912109375 206.37521362304688 7737.3544921875 206.39356994628906 4416.337890625 206.44174194335938 9701.2900390625 206.5272674560547 7345.10888671875 206.6142578125 4461.64404296875 207.1766357421875 4841.3505859375 212.08934020996094 3232.138671875 214.04730224609375 35753.46484375 232.04425048828125 5017.65283203125 251.88304138183594 3471.034912109375 262.20465087890625 5402.361328125 263.8002014160156 3099.244140625 270.21673583984375 10706.6689453125 279.3860168457031 4833.76318359375 279.5335388183594 4033.722900390625 279.8469543457031 4071.798095703125 279.8759460449219 3916.831298828125 280.0097961425781 3980.111572265625 280.48394775390625 3032.125732421875 283.84649658203125 9990.9736328125 295.5397644042969 3878.2080078125 304.16168212890625 3253.41796875 321.09942626953125 3380.04541015625 339.58746337890625 3999.344970703125 339.6481628417969 4931.84326171875 339.6945495605469 28440.263671875 341.0906982421875 4301.76416015625 341.1390686035156 6156.857421875 341.2850646972656 4700.5791015625 341.8497619628906 3756.0751953125 342.4726867675781 10586.1416015625 348.7739562988281 5061.224609375 350.24481201171875 3043.08203125 352.9381103515625 9500.6513671875 384.2178649902344 4865.52880859375 391.3224182128906 3253.682861328125 404.7358093261719 4393.8193359375 409.3189697265625 8333.427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006675852 PEPMASS=195.066376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675852 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675852 SCANS=434 52.17348861694336 3003.584716796875 53.01628875732422 3024.82958984375 57.07792663574219 3003.18798828125 57.214439392089844 3946.255615234375 57.217681884765625 5885.84228515625 57.220001220703125 5373.31298828125 57.23056411743164 7291.10693359375 57.23246383666992 5089.3115234375 57.235599517822266 4077.4052734375 57.23860549926758 3241.6201171875 57.24078369140625 4834.77001953125 57.251243591308594 4363.0166015625 57.2626953125 3129.281494140625 57.26681137084961 7778.6806640625 57.279624938964844 4008.23876953125 59.014434814453125 30614.828125 61.93443298339844 2781.372314453125 66.29008483886719 3007.64892578125 66.84906768798828 2963.43212890625 72.79386901855469 3422.677734375 73.48713684082031 3183.59375 73.489990234375 2945.33154296875 73.49907684326172 4263.6943359375 73.50344848632812 3858.13427734375 73.50891876220703 6304.8154296875 73.5168685913086 3595.3232421875 73.52324676513672 4102.3486328125 73.54851531982422 3998.89453125 73.55409240722656 4200.3427734375 73.55828857421875 6853.14697265625 85.00704956054688 3945.743896484375 89.76148223876953 2782.90087890625 89.76419067382812 2758.333251953125 97.83051300048828 2993.087890625 97.85919189453125 4269.2197265625 97.864990234375 5436.98583984375 97.91194152832031 2740.567138671875 97.92123413085938 4684.60400390625 97.93019104003906 3428.762939453125 97.97146606445312 3594.551513671875 99.32609558105469 2868.084228515625 108.02229309082031 41016.9609375 109.06619262695312 3946.972900390625 115.91542053222656 2887.135986328125 119.05091857910156 184564.421875 119.44693756103516 2646.649169921875 120.14492797851562 4709.4814453125 121.03060913085938 5532.1806640625 122.037841796875 7503.29443359375 123.04582977294922 385650.5625 123.08248901367188 6395.85009765625 124.01727294921875 16739.70703125 125.02500915527344 6572.45458984375 133.06619262695312 13578.2333984375 134.0380401611328 128579.75 135.01959228515625 10615.841796875 135.02401733398438 7388.73291015625 135.04576110839844 1313132.125 135.0623321533203 6986.99609375 135.06668090820312 6696.14599609375 135.9897918701172 5174.98486328125 135.99423217773438 4041.46044921875 135.99923706054688 4809.12158203125 136.00856018066406 6861.54296875 136.01490783691406 6106.6103515625 136.01824951171875 9388.5244140625 136.02781677246094 11450.6611328125 136.03256225585938 9529.9814453125 136.03773498535156 4529.84716796875 136.0535430908203 2007535.5 136.07086181640625 13375.453125 136.07615661621094 7837.5029296875 136.08465576171875 11063.0693359375 136.09423828125 8973.91796875 136.10357666015625 6236.80322265625 136.10934448242188 5585.431640625 136.11512756347656 3245.138916015625 136.12339782714844 4583.41650390625 136.14280700683594 4863.04541015625 136.69772338867188 4772.11083984375 136.7450408935547 5032.95361328125 136.76986694335938 3406.460205078125 136.80337524414062 4055.16796875 137.4476318359375 2746.8154296875 142.98403930664062 5080.48583984375 149.06146240234375 53383.61328125 150.0329132080078 9925.2353515625 151.03964233398438 33851.32421875 151.04302978515625 35528.36328125 151.0519256591797 8927.876953125 151.0770721435547 1703057.625 151.09703063964844 12295.54296875 151.10252380371094 8942.5537109375 151.10902404785156 6392.97119140625 151.1138153076172 8812.7548828125 151.1312255859375 4523.658203125 151.13616943359375 6901.20849609375 151.46311950683594 4009.207275390625 152.414306640625 3329.49267578125 160.24462890625 3844.781494140625 162.03260803222656 19550.208984375 163.04135131835938 5709.1669921875 177.05633544921875 377704.21875 180.0436248779297 24914.798828125 188.26666259765625 3476.130859375 191.69972229003906 3857.84228515625 195.0137176513672 6444.62548828125 195.02142333984375 15468.525390625 195.0296173095703 12619.390625 195.048095703125 7308.8251953125 195.06680297851562 2018334.125 195.08656311035156 6784.31640625 195.0959014892578 11198.783203125 195.10336303710938 12276.6640625 199.05123901367188 4776.88671875 204.1470184326172 3482.644775390625 204.1631622314453 4715.18603515625 204.24916076660156 4852.02880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006675853 PEPMASS=391.140228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675853 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675853 SCANS=430 97.87605285644531 4432.62255859375 97.90434265136719 3733.419921875 100.95672607421875 2891.498046875 105.31570434570312 2620.604248046875 111.74991607666016 3044.12744140625 112.73103332519531 2946.92041015625 125.6627197265625 3120.967529296875 126.17805480957031 3046.53662109375 134.39117431640625 3118.57421875 136.28482055664062 2750.095947265625 136.41236877441406 3064.57568359375 136.84686279296875 3614.2080078125 142.9709014892578 5342.7578125 143.720703125 3080.17919921875 167.0990753173828 3519.349365234375 172.99444580078125 6547.54833984375 183.0147247314453 3015.099365234375 195.04530334472656 3494.62109375 199.0514678955078 6269.60888671875 204.18161010742188 4566.3515625 204.23922729492188 3687.539306640625 204.26608276367188 4988.61865234375 204.32760620117188 4234.4287109375 204.363525390625 5748.75048828125 204.4521942138672 3294.63134765625 206.29478454589844 4826.34912109375 213.57481384277344 3823.662109375 215.2384033203125 3057.8203125 252.02748107910156 3206.964111328125 261.091552734375 4085.06005859375 273.5894470214844 4429.89501953125 280.9777526855469 4777.564453125 283.8450012207031 6598.6533203125 286.6858825683594 3220.283203125 288.1265869140625 5924.32568359375 320.8981018066406 3532.049560546875 332.12255859375 4426.0048828125 337.6763000488281 2975.103759765625 339.9910583496094 6740.20068359375 340.0294189453125 14776.498046875 341.018798828125 7305.486328125 348.5286865234375 4630.42236328125 353.04913330078125 12288.5791015625 373.1160583496094 5704.9794921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675854 PEPMASS=413.121765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675854 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675854 SCANS=622 115.68963623046875 3487.58837890625 117.63426971435547 3465.38232421875 117.88414001464844 4045.875732421875 120.14412689208984 5737.36572265625 125.57794952392578 4101.4453125 126.17607879638672 3085.60888671875 136.47349548339844 4009.068115234375 136.71694946289062 3762.07763671875 137.49057006835938 3564.580322265625 147.2911834716797 3031.143310546875 152.42881774902344 4070.98193359375 153.04226684570312 3315.703857421875 159.83482360839844 3814.678466796875 162.20819091796875 3450.404296875 167.11236572265625 4779.91650390625 171.14761352539062 4302.927734375 171.5512237548828 3215.927734375 191.7000732421875 5034.84619140625 199.05906677246094 5900.248046875 204.18209838867188 3780.279052734375 204.2270965576172 5647.2353515625 204.39096069335938 3413.2421875 206.310791015625 5292.2939453125 223.54872131347656 3760.181396484375 239.45616149902344 6257.82763671875 283.84521484375 9361.8134765625 340.06988525390625 18555.134765625 340.12774658203125 3385.066162109375 341.0464172363281 7887.537109375 345.13458251953125 57347.7265625 367.1169738769531 124896.4453125 377.45953369140625 3804.28369140625 383.9000244140625 5576.51171875 END IONS BEGIN IONS TITLE=CCMSLIB00006675855 PEPMASS=195.066345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675855 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675855 SCANS=469 55.43738555908203 60247.6640625 55.44990539550781 107677.7421875 55.452239990234375 63161.32421875 55.455482482910156 107409.6953125 55.458168029785156 86902.515625 55.46216583251953 161418.8125 55.466651916503906 139594.65625 55.468814849853516 76872.25 55.47074890136719 80498.7734375 55.47629928588867 87578.7734375 55.48222351074219 102799.21875 55.48711013793945 125201.8125 55.48971176147461 116796.09375 55.49562454223633 64883.390625 55.500736236572266 74979.390625 55.50849151611328 59159.1484375 55.51393508911133 66107.28125 55.52330017089844 98643.6484375 55.53337478637695 61790.29296875 55.534324645996094 58802.1015625 59.01432418823242 209231.6875 61.11884689331055 56850.91015625 61.38922119140625 62152.35546875 62.658199310302734 56557.20703125 64.41936492919922 59244.13671875 67.88412475585938 61316.99609375 68.93157958984375 57155.546875 71.2202377319336 78132.28125 71.23411560058594 91046.90625 71.23754119873047 114991.8359375 71.24598693847656 84357.84375 71.25520324707031 88554.2578125 71.26515197753906 56426.921875 71.27198791503906 77391.796875 71.3032455444336 90192.0234375 71.62944030761719 85991.5703125 75.9575424194336 63657.78515625 76.89566802978516 64402.10546875 79.89219665527344 75009.921875 85.14952087402344 60247.89453125 86.18256378173828 61506.6640625 88.44709014892578 63713.81640625 92.75105285644531 54945.48046875 92.81390380859375 58877.62890625 94.83637237548828 76417.359375 94.85028839111328 81855.7109375 102.71546936035156 56784.98828125 104.72196960449219 58320.6328125 108.0223388671875 318879.28125 119.05081939697266 1816688.375 122.28562927246094 64959.2734375 123.04576110839844 3731204.25 124.0160903930664 95273.078125 132.4590606689453 73250.734375 132.47869873046875 70561.6328125 132.50360107421875 83892.09375 133.06689453125 89887.5390625 134.03794860839844 1293644.375 135.0457000732422 12496715.0 135.0674285888672 68342.5234375 135.07147216796875 104436.25 136.03196716308594 91537.9296875 136.0535125732422 18453760.0 136.0764617919922 65285.6640625 136.0847625732422 59841.19140625 142.9885711669922 83867.390625 149.06118774414062 445547.96875 151.03762817382812 211783.78125 151.04322814941406 203742.015625 151.0770263671875 16059446.0 161.72085571289062 69228.6328125 162.033447265625 156262.78125 163.0392303466797 65676.609375 176.76226806640625 56802.2890625 177.0562744140625 3417140.0 180.04290771484375 213119.078125 182.26800537109375 60962.93359375 182.28501892089844 58490.98046875 197.82949829101562 70047.625 197.8487548828125 95774.0 197.91876220703125 92788.4765625 197.93301391601562 79365.71875 197.99044799804688 73348.7265625 198.0262908935547 68889.9375 198.04872131347656 79273.8671875 198.1039581298828 66208.6953125 198.12850952148438 80664.296875 198.86318969726562 76495.734375 199.74737548828125 109118.03125 END IONS BEGIN IONS TITLE=CCMSLIB00006675856 PEPMASS=391.13974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675856 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675856 SCANS=473 103.3755111694336 3439.191162109375 110.72126770019531 3779.7158203125 114.95264434814453 3135.856201171875 123.79991149902344 3371.837158203125 148.32884216308594 2666.943115234375 153.07681274414062 3296.41259765625 157.02316284179688 3041.134033203125 167.47900390625 3801.443115234375 177.04788208007812 3381.8359375 182.11334228515625 3556.86083984375 197.8542938232422 3785.126708984375 197.93890380859375 6444.033203125 198.04013061523438 4175.98388671875 198.1217498779297 4087.771240234375 198.96145629882812 3624.13330078125 199.74740600585938 4895.46728515625 201.71897888183594 3583.98095703125 206.76361083984375 5530.58056640625 239.45132446289062 6686.99853515625 261.683349609375 5209.89990234375 267.7420349121094 3116.49609375 271.5743103027344 2936.389404296875 283.8454895019531 12607.916015625 286.1134338378906 3098.88916015625 287.1217346191406 6411.3759765625 288.126220703125 19477.529296875 307.5631408691406 4928.29150390625 326.44354248046875 3127.99658203125 327.3449401855469 4117.80322265625 331.1100158691406 12179.703125 332.116943359375 11578.6572265625 339.035888671875 3254.1748046875 340.6363830566406 18753.38671875 341.7890930175781 7639.546875 353.05462646484375 4712.3271484375 355.18060302734375 3419.80615234375 373.11993408203125 39037.25390625 399.9810485839844 3323.452392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675857 PEPMASS=413.121979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/4Hydroxy3MEthoxyPhenylPropionicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4Hydroxy3MEthoxyPhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675857 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675857 SCANS=762 104.51582336425781 4883.28125 106.53683471679688 3358.94775390625 115.4291763305664 3522.512451171875 128.4233856201172 3428.7509765625 130.81005859375 3932.71435546875 132.42037963867188 4164.62939453125 138.6162567138672 3190.5380859375 142.99049377441406 4483.34521484375 143.9237823486328 4079.84814453125 152.73336791992188 3528.154052734375 158.2102813720703 4376.48974609375 158.3462371826172 3240.328857421875 163.1390380859375 4099.59619140625 173.0196533203125 7868.0966796875 197.7944793701172 5232.57275390625 197.8153533935547 6565.51416015625 197.86741638183594 5532.18798828125 197.9686279296875 5686.5771484375 198.0200958251953 4022.26806640625 205.48287963867188 3668.273193359375 206.77755737304688 4921.0283203125 266.0274658203125 3869.0966796875 269.1034851074219 4021.721923828125 282.3506774902344 3843.737548828125 283.84423828125 11670.9453125 295.22210693359375 4220.06103515625 340.6002502441406 18000.634765625 341.8121032714844 6449.81884765625 345.1351623535156 189725.5 353.1002502441406 9352.28125 359.6620788574219 4480.56787109375 367.04534912109375 5746.4169921875 367.0631103515625 5861.64697265625 367.11700439453125 354118.0 367.1855163574219 5953.2958984375 417.124267578125 3893.766845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675858 PEPMASS=263.126526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675858 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675858 SCANS=998 73.6644058227539 3713.81884765625 73.68490600585938 5820.02880859375 73.69013214111328 4627.75048828125 73.69698333740234 5419.71875 74.9751205444336 2907.2509765625 75.79180145263672 3076.739013671875 76.90199279785156 3582.970947265625 76.90739440917969 4621.5205078125 76.96451568603516 4113.97705078125 79.24552917480469 3006.592041015625 80.55392456054688 3355.911865234375 81.38544464111328 3937.82421875 81.82184600830078 3059.981201171875 83.7033920288086 2886.302490234375 91.00030517578125 3476.93017578125 102.39006805419922 3778.7314453125 113.43534851074219 3055.140625 117.33585357666016 3593.6826171875 143.04710388183594 3457.190185546875 143.06834411621094 3076.903564453125 152.0833282470703 14104.8388671875 165.75779724121094 6513.01171875 165.77964782714844 5058.03076171875 165.79823303222656 8085.50244140625 165.8116455078125 4312.60546875 169.74339294433594 3169.7373046875 173.04864501953125 3041.110595703125 186.10476684570312 5070.99658203125 198.325439453125 3513.93896484375 198.9773712158203 2955.5546875 201.1270294189453 38190.0703125 204.11399841308594 37897.80859375 215.23646545410156 2861.30419921875 219.13746643066406 124756.875 229.2760772705078 3630.935791015625 245.11630249023438 12317.3193359375 253.79562377929688 3305.756103515625 261.5794372558594 3269.9912109375 261.59942626953125 5357.37939453125 269.93109130859375 5323.32666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675859 PEPMASS=527.260681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675859 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675859 SCANS=1042 136.28671264648438 3167.38134765625 142.92820739746094 3331.70947265625 145.69398498535156 3322.589599609375 148.90768432617188 3230.83349609375 165.777099609375 4246.0283203125 165.79766845703125 3597.5478515625 165.81060791015625 6649.740234375 165.8235321044922 4649.2490234375 165.84976196289062 5715.384765625 165.89186096191406 3334.95947265625 165.90623474121094 3080.749755859375 172.7552947998047 3505.297119140625 181.16159057617188 2652.58203125 198.32440185546875 4771.103515625 201.12001037597656 3142.948974609375 206.6723175048828 5026.9833984375 213.49330139160156 3870.62158203125 213.6376190185547 3016.092041015625 213.68560791015625 5060.3212890625 213.8656768798828 3032.3388671875 219.1259765625 3775.829345703125 225.71922302246094 3221.327392578125 261.5692138671875 4064.205322265625 269.9344177246094 5059.7744140625 289.2655029296875 4205.78466796875 297.45294189453125 3976.513916015625 339.5686950683594 13668.74609375 341.6429138183594 6807.62353515625 348.77294921875 4247.02001953125 353.04058837890625 3230.40478515625 353.1005859375 3580.68115234375 353.30255126953125 3395.7255859375 393.12799072265625 3672.09326171875 408.88299560546875 5600.39794921875 445.4781799316406 3382.216552734375 459.5011901855469 3196.8720703125 465.0129699707031 8141.4267578125 474.7353210449219 6034.37890625 479.87548828125 6401.53076171875 535.2581176757812 4702.26025390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675860 PEPMASS=549.241943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675860 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675860 SCANS=1044 142.8456268310547 3566.39990234375 143.04788208007812 3192.115478515625 157.00425720214844 3387.9501953125 158.321533203125 3016.876953125 165.7293701171875 4071.242431640625 165.74179077148438 4413.3642578125 165.76239013671875 9330.7587890625 165.7863006591797 5265.79296875 178.0996551513672 4977.81201171875 178.7687225341797 3308.074951171875 186.68417358398438 3269.324951171875 197.70169067382812 3586.401611328125 201.12661743164062 14177.8212890625 203.10552978515625 8057.23046875 204.11428833007812 16715.791015625 207.6599884033203 3253.56689453125 213.63885498046875 3430.075439453125 219.13722229003906 66895.953125 235.21646118164062 3684.224365234375 241.1183624267578 9364.2275390625 244.1103057861328 3722.508056640625 259.129638671875 5641.20849609375 263.1265869140625 143057.53125 267.09796142578125 86370.8515625 269.9335632324219 6400.77880859375 285.1084289550781 177270.390625 339.5754089355469 13365.5458984375 341.6559143066406 5943.638671875 352.5669860839844 5933.50390625 363.7256774902344 4005.802734375 373.2469177246094 3586.645263671875 408.8943786621094 5419.03076171875 438.2025451660156 6435.27978515625 465.03009033203125 8655.033203125 474.7239074707031 4219.92138671875 516.89501953125 3649.309326171875 519.6378173828125 3832.337646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675861 PEPMASS=263.126984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675861 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675861 SCANS=1040 68.29569244384766 3006.22900390625 68.55365753173828 2822.9169921875 69.33738708496094 2875.61962890625 73.71600341796875 4103.7998046875 73.7552490234375 3935.815185546875 73.7602310180664 3830.82080078125 73.77059936523438 5244.4658203125 74.98062133789062 2974.674072265625 76.98910522460938 2750.218505859375 76.99183654785156 4062.1533203125 77.0133056640625 3229.45556640625 77.02493286132812 3460.107666015625 77.02840423583984 4387.654296875 77.04232025146484 5391.0537109375 82.97295379638672 3310.20654296875 89.48689270019531 2770.190185546875 93.65229797363281 2815.0234375 97.55500030517578 2988.165771484375 98.66836547851562 4260.18505859375 100.5980224609375 3164.67333984375 111.04479217529297 4619.4150390625 119.97457122802734 3746.445556640625 139.46250915527344 3584.254638671875 143.1534881591797 3091.04736328125 143.20130920410156 4024.4873046875 153.0912322998047 17138.7890625 159.9896240234375 3202.826416015625 165.86256408691406 4026.503662109375 165.8773193359375 5741.66357421875 165.91636657714844 7151.92626953125 165.94955444335938 9724.8330078125 165.9685821533203 5064.9921875 179.02163696289062 3047.986572265625 179.0701904296875 14137.9326171875 190.43577575683594 3053.75732421875 197.67674255371094 5325.78759765625 198.30465698242188 5793.640625 198.84117126464844 3393.530517578125 201.12533569335938 5439.29931640625 203.10540771484375 11878.3623046875 203.39244079589844 3469.295166015625 213.92431640625 2866.268310546875 213.94105529785156 3845.781494140625 213.97657775878906 3747.258544921875 214.0067596435547 4013.51123046875 214.09109497070312 3570.558837890625 215.42271423339844 3564.529052734375 219.10107421875 15328.4453125 219.1373291015625 46016.01171875 234.91293334960938 3294.24609375 242.1981964111328 2994.115966796875 245.1163787841797 36919.7421875 261.5726318359375 3474.229248046875 265.8042297363281 3685.46435546875 269.9381408691406 9089.7490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675862 PEPMASS=527.260559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675862 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675862 SCANS=1135 143.31683349609375 4924.96728515625 143.3727569580078 4176.60791015625 154.7342071533203 3154.17919921875 165.8784637451172 4605.62353515625 165.91262817382812 6083.1962890625 165.94683837890625 7612.568359375 165.95770263671875 5964.36083984375 197.67724609375 4908.5546875 198.30441284179688 4281.92626953125 206.67457580566406 3659.16455078125 210.26744079589844 3245.811767578125 214.0818328857422 6044.30078125 214.1447296142578 5492.25048828125 214.2408447265625 4301.6904296875 216.566162109375 3030.220703125 221.4536895751953 3190.8359375 236.7822723388672 3182.193359375 239.6090087890625 3081.42919921875 290.6081237792969 3515.21728515625 290.6360778808594 2964.597900390625 339.54443359375 12678.796875 341.6501770019531 6459.3486328125 355.87530517578125 3661.563720703125 382.9368896484375 3473.081298828125 419.1650695800781 3055.42041015625 426.9375 3249.7060546875 432.9303894042969 3079.415283203125 465.02288818359375 7080.36376953125 474.73199462890625 5725.60546875 480.18280029296875 3629.89453125 480.30108642578125 4385.91552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006675863 PEPMASS=549.242371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_PLASMA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675863 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675863 SCANS=1049 155.89865112304688 3535.355224609375 165.88975524902344 4101.5703125 165.91375732421875 12324.2607421875 191.9492645263672 3190.2568359375 198.17471313476562 3450.5673828125 201.1272735595703 8115.72265625 204.1142120361328 6661.46826171875 206.6760711669922 4134.349609375 210.0599365234375 3075.99951171875 213.86111450195312 3634.2451171875 214.05575561523438 3850.260986328125 214.9665985107422 3276.43603515625 219.13755798339844 35805.08984375 238.20700073242188 3665.09716796875 239.1114959716797 4570.39013671875 241.12039184570312 5717.2548828125 246.88746643066406 3063.56787109375 254.1143035888672 3149.3623046875 263.12689208984375 86159.1484375 265.6510925292969 3400.435302734375 267.0982971191406 48867.97265625 269.9310607910156 4666.65625 270.08447265625 4095.79296875 285.1085205078125 113579.3828125 307.7956237792969 3760.882568359375 339.53570556640625 13733.765625 341.6517333984375 5143.75439453125 353.73541259765625 4278.45068359375 394.5770263671875 4539.70068359375 423.72845458984375 3096.80859375 438.2041931152344 8153.96044921875 465.02972412109375 7581.02685546875 477.20025634765625 3545.013671875 512.883056640625 3837.658935546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675864 PEPMASS=263.127075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675864 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675864 SCANS=1380 61.664520263671875 3197.87158203125 66.8909683227539 3102.673583984375 71.01384735107422 27022.23828125 73.88542175292969 3716.445556640625 73.88750457763672 3576.172119140625 73.89186096191406 5699.58935546875 73.89851379394531 4234.84130859375 73.9089126586914 3928.32568359375 73.91836547851562 4794.595703125 73.92149353027344 4956.294921875 73.99813079833984 3108.44091796875 74.00450134277344 3932.827392578125 74.01399993896484 3973.295654296875 79.65572357177734 3309.71875 83.05009460449219 9862.6298828125 85.0291976928711 8128.90966796875 86.9077377319336 3372.574951171875 93.98357391357422 2939.87744140625 95.0499038696289 5380.93212890625 97.0292739868164 75382.859375 97.06565856933594 6189.36328125 97.79428100585938 2929.111083984375 97.99435424804688 3113.364990234375 98.5099105834961 3266.320556640625 98.53752136230469 4267.32470703125 98.57614135742188 2973.488525390625 105.07067108154297 45783.8125 106.91548919677734 3432.748046875 107.04989624023438 21568.6875 108.05779266357422 70506.6796875 108.86322784423828 3283.860595703125 109.0290298461914 18862.935546875 109.06478118896484 9639.2509765625 109.11185455322266 3590.846435546875 110.03649139404297 4969.9287109375 111.0096435546875 3290.254150390625 111.04485321044922 259507.3125 111.08118438720703 15649.5439453125 113.0604248046875 91203.9140625 121.06556701660156 19756.52734375 122.03618621826172 8383.90234375 123.08116912841797 43893.34375 124.05262756347656 25110.080078125 125.06037902832031 273463.59375 125.71195220947266 3179.447509765625 126.06385040283203 7471.583984375 134.14593505859375 3112.48095703125 135.08184814453125 4047.52001953125 136.05247497558594 31757.10546875 137.0606689453125 9712.6875 137.6993408203125 4622.076171875 138.068115234375 56995.55859375 139.07589721679688 303964.84375 143.34339904785156 3088.867431640625 147.08299255371094 4941.59814453125 149.0602264404297 20859.658203125 151.0759735107422 601584.4375 152.04736328125 69729.5859375 152.083984375 132103.328125 152.8424530029297 6920.56787109375 152.93502807617188 5899.2001953125 152.93994140625 10736.625 152.95188903808594 6147.82568359375 152.95773315429688 7299.68505859375 152.96278381347656 11711.6552734375 152.98056030273438 8537.904296875 152.98585510253906 11887.0068359375 152.9917755126953 11439.078125 152.99729919433594 12354.82421875 153.0034637451172 11010.62109375 153.0087890625 15436.1513671875 153.01441955566406 17180.169921875 153.0203857421875 14769.2265625 153.02667236328125 14697.6396484375 153.0314178466797 24044.6484375 153.0379638671875 18903.712890625 153.04287719726562 28808.1796875 153.05430603027344 38431.03515625 153.06124877929688 22827.55078125 153.0657196044922 38459.30859375 153.0720672607422 23968.166015625 153.0913848876953 5512096.0 153.11195373535156 30568.4375 153.11788940429688 26076.962890625 153.12301635742188 37204.64453125 153.12962341308594 22420.111328125 153.13446044921875 29581.166015625 153.14071655273438 20427.02734375 153.14608764648438 23942.140625 153.1526336669922 13643.5390625 153.15748596191406 20328.51171875 153.16331481933594 17811.09765625 153.1692352294922 14437.998046875 153.17489624023438 12983.7119140625 153.1807098388672 12130.365234375 153.1862030029297 13232.935546875 153.19232177734375 9948.619140625 153.19773864746094 11315.29296875 153.20359802246094 9831.0478515625 153.20921325683594 10969.8662109375 153.22108459472656 7003.3671875 153.2264404296875 8235.3955078125 153.2443084716797 6062.72119140625 153.24913024902344 7493.6025390625 153.2891387939453 7474.73046875 154.0945281982422 126542.9296875 161.09637451171875 110180.90625 162.10012817382812 3643.797119140625 166.26658630371094 7110.14599609375 166.28416442871094 3637.540771484375 166.3075714111328 5919.9814453125 166.32302856445312 4949.78955078125 166.33184814453125 3634.560546875 167.07046508789062 10267.03515625 172.63485717773438 3472.980712890625 173.89076232910156 3762.2568359375 175.11167907714844 6680.587890625 177.1282196044922 4024.91650390625 179.07046508789062 19650.357421875 179.38597106933594 3351.08154296875 185.06520080566406 3440.33642578125 190.3993682861328 3409.353515625 191.10736083984375 3410.203125 191.42445373535156 3552.474365234375 191.53028869628906 4870.380859375 196.62767028808594 3582.398681640625 199.15245056152344 5536.22216796875 201.12738037109375 132637.875 202.13174438476562 5373.15673828125 203.10629272460938 28679.744140625 204.11448669433594 124995.125 205.11773681640625 5245.60400390625 205.53811645507812 3570.892333984375 205.5502166748047 4098.03857421875 205.6976776123047 3839.69873046875 217.122314453125 8636.7568359375 219.0741424560547 11360.7646484375 219.102783203125 47545.16015625 219.13780212402344 1670327.875 219.17227172851562 6994.5517578125 219.18099975585938 10123.79296875 219.19151306152344 9711.9990234375 219.20045471191406 5388.947265625 220.14112854003906 57544.68359375 220.96665954589844 3684.7470703125 239.24008178710938 4292.84619140625 239.45184326171875 3283.6689453125 245.11740112304688 45675.171875 262.3777770996094 4640.03955078125 264.13079833984375 318950.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006675865 PEPMASS=527.261414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675865 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675865 SCANS=1379 136.05165100097656 20297.41796875 138.0682373046875 35847.5546875 139.075927734375 58807.6953125 140.07891845703125 5337.97216796875 148.6040802001953 5294.53125 149.06004333496094 5133.77294921875 151.07595825195312 214241.71875 152.0477294921875 22537.505859375 152.07615661621094 7461.35205078125 152.0848846435547 49680.87109375 152.66873168945312 4388.49951171875 152.98670959472656 3541.046142578125 152.9912567138672 5714.84619140625 153.0088348388672 9871.5673828125 153.04354858398438 9657.216796875 153.0542449951172 13745.2421875 153.0714874267578 18946.58203125 153.0915069580078 2183634.75 153.10633850097656 15032.4833984375 153.11151123046875 21992.578125 153.1180877685547 11417.0341796875 153.12252807617188 11668.0546875 153.12913513183594 10826.96484375 153.13470458984375 14581.5126953125 153.5277557373047 5806.41259765625 153.63604736328125 8211.6767578125 153.64857482910156 4558.783203125 154.09478759765625 233033.984375 156.94522094726562 3385.517822265625 158.24261474609375 3975.17431640625 159.11715698242188 10366.494140625 161.09649658203125 73080.9296875 162.09898376464844 10929.341796875 163.07579040527344 16975.251953125 166.1884765625 8541.23046875 166.20188903808594 6081.193359375 166.2137451171875 4649.88720703125 171.1327362060547 4071.532470703125 173.0603790283203 5279.919921875 175.11233520507812 9219.7978515625 177.08799743652344 4610.5263671875 177.12713623046875 14908.53515625 183.11654663085938 6043.533203125 185.096435546875 22669.583984375 186.10426330566406 49324.33984375 187.10667419433594 7433.3193359375 188.08355712890625 71197.3359375 189.092529296875 17322.9609375 189.12779235839844 37535.765625 191.1080780029297 4323.41015625 200.81068420410156 4072.660400390625 201.12753295898438 288155.40625 201.15724182128906 5746.7265625 202.13131713867188 51551.87890625 203.1065673828125 54050.046875 204.11476135253906 257049.109375 204.26065063476562 8136.380859375 205.11865234375 41404.0 205.65911865234375 3944.600341796875 205.67047119140625 5486.60693359375 207.304931640625 4424.638671875 207.8267822265625 7635.4560546875 207.84454345703125 6288.7529296875 218.3695068359375 5580.2431640625 218.41177368164062 5247.8759765625 219.044921875 9237.513671875 219.05186462402344 4861.69921875 219.085205078125 13217.9931640625 219.10252380371094 42291.24609375 219.13795471191406 1818769.25 219.16099548339844 17297.41015625 219.17140197753906 18813.76171875 219.19070434570312 10624.9736328125 219.90789794921875 4954.61083984375 220.06919860839844 6012.9169921875 220.10708618164062 11807.3291015625 220.14134216308594 323349.8125 220.16758728027344 3938.7109375 220.17501831054688 4476.7119140625 221.1436767578125 11664.7294921875 229.0569610595703 4406.27978515625 239.25160217285156 6374.4970703125 245.11721801757812 13744.3046875 251.17308044433594 5571.08740234375 252.0926513671875 19664.87890625 252.1171875 11627.7099609375 252.1460418701172 10179.6865234375 253.0432586669922 5263.76171875 253.0870819091797 9821.5126953125 253.2642059326172 5721.93798828125 260.8772888183594 4403.6923828125 260.8902893066406 7959.4609375 261.1193542480469 8417.8388671875 261.13323974609375 5124.6435546875 261.2580871582031 5949.0908203125 261.2745056152344 8197.6787109375 261.310302734375 5508.51611328125 261.3330993652344 5480.43310546875 261.6538391113281 8601.4208984375 261.6705017089844 6769.77392578125 261.8388671875 5161.36962890625 261.86376953125 20935.47265625 261.8919982910156 38701.1328125 261.9237060546875 32481.34375 262.07843017578125 8096.71728515625 262.101318359375 13286.435546875 262.119873046875 11697.109375 262.1802673339844 9952.0283203125 262.19244384765625 9404.626953125 262.218994140625 10161.5244140625 262.2348937988281 4822.60107421875 262.2574462890625 10010.67578125 262.28326416015625 9331.9150390625 262.3070068359375 5838.359375 262.32183837890625 8172.55810546875 262.3472595214844 14447.3623046875 262.3728332519531 9293.560546875 262.397705078125 7700.99755859375 262.41021728515625 7955.9111328125 262.4225158691406 8678.806640625 262.43707275390625 11155.169921875 262.4732666015625 7019.162109375 262.4879455566406 10979.3173828125 262.50018310546875 9977.4033203125 262.5127868652344 9181.0712890625 262.52685546875 10259.59375 262.5439147949219 10008.8984375 262.56561279296875 15502.9111328125 262.5910339355469 13483.5546875 262.60479736328125 12581.9873046875 262.63232421875 21206.244140625 262.655517578125 20693.185546875 262.6669006347656 14591.466796875 262.678466796875 12477.3896484375 262.69598388671875 15910.5634765625 262.7156982421875 10854.9345703125 262.7326354980469 18545.953125 262.745361328125 16471.33984375 262.76129150390625 17178.69921875 262.7851257324219 23669.814453125 262.80926513671875 20948.765625 262.8231506347656 25734.587890625 262.8387451171875 20973.435546875 262.8631591796875 29869.548828125 262.8871154785156 27425.8828125 262.9005126953125 29603.41015625 262.913818359375 26643.765625 262.9408264160156 39088.6015625 262.96343994140625 36352.47265625 262.9779357910156 56463.45703125 263.0039367675781 50018.1328125 263.01983642578125 55087.28515625 263.0418701171875 70386.8671875 263.0548095703125 73009.96875 263.06500244140625 65885.765625 263.07952880859375 90418.546875 263.1272888183594 14226892.0 263.1727294921875 103862.6953125 263.1964111328125 86362.8203125 263.2060546875 62800.69921875 263.22314453125 66534.765625 263.24896240234375 43654.5859375 263.2699890136719 34614.5390625 263.2867736816406 43935.69140625 263.29998779296875 40895.453125 263.316650390625 34995.83984375 263.3304748535156 28439.6015625 263.3511962890625 24945.146484375 263.3782958984375 26064.79296875 263.3952331542969 20608.3515625 263.40716552734375 23539.958984375 263.42303466796875 17079.966796875 263.443115234375 21006.265625 263.470458984375 19718.62109375 263.4859924316406 17365.26171875 263.4996643066406 14793.1513671875 263.51025390625 14120.328125 263.5348205566406 15866.4794921875 263.55120849609375 13547.1796875 263.5625 16430.390625 263.5832824707031 16623.26953125 263.6044921875 13314.283203125 263.6269836425781 15605.013671875 263.65228271484375 14820.9462890625 263.6673889160156 11279.9716796875 263.6904296875 12303.7978515625 263.70477294921875 14665.513671875 263.7308654785156 16819.044921875 263.7477111816406 6541.8994140625 263.75909423828125 6696.595703125 263.7828674316406 10302.4609375 263.7966003417969 14350.9228515625 263.82183837890625 16394.74609375 263.8363952636719 8180.52294921875 263.8471374511719 8354.763671875 263.87359619140625 17500.4140625 263.8993835449219 14034.5810546875 263.91534423828125 11677.904296875 263.939208984375 12615.5390625 263.9654846191406 12006.3046875 263.978271484375 16457.013671875 263.99176025390625 10983.1884765625 264.0043029785156 14454.958984375 264.0165100097656 11047.6416015625 264.02984619140625 13107.4677734375 264.04315185546875 19419.2578125 264.0573425292969 21218.8203125 264.0825500488281 33734.3046875 264.1305236816406 3094896.25 264.17828369140625 30707.716796875 264.1928405761719 16149.8896484375 264.205078125 14776.1015625 264.21746826171875 15918.41796875 264.2308654785156 16156.37890625 264.2441711425781 14565.0341796875 264.2565002441406 14081.2353515625 264.2722473144531 8218.7060546875 264.2823486328125 15147.3056640625 264.3083801269531 17897.43359375 264.33624267578125 27166.265625 264.3570251464844 63052.390625 264.38226318359375 36637.02734375 264.4142761230469 15553.609375 264.4380798339844 8653.5595703125 264.45123291015625 7179.39208984375 264.6080322265625 18973.078125 264.9779052734375 17688.126953125 265.0113525390625 9158.0205078125 265.1330871582031 230216.59375 265.3277893066406 4630.2822265625 265.3692932128906 8857.1806640625 265.3925476074219 13080.875 273.73748779296875 17262.857421875 273.7660827636719 8542.669921875 274.8327941894531 4674.28662109375 274.8616943359375 31723.533203125 274.89434814453125 14618.8720703125 274.9271240234375 7727.90771484375 275.9351806640625 5048.19091796875 276.1980895996094 7530.353515625 321.807373046875 7302.23388671875 321.87603759765625 10198.0556640625 323.15631103515625 5380.23291015625 340.0915222167969 14274.427734375 343.783447265625 6934.330078125 343.82977294921875 6156.12353515625 345.3010559082031 6048.16845703125 351.6027526855469 5674.72412109375 466.398681640625 5249.65087890625 527.2620849609375 69764.078125 528.2660522460938 105904.0234375 529.2678833007812 385222.0625 530.2711181640625 49349.4453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675866 PEPMASS=549.242981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675866 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675866 SCANS=1392 153.09083557128906 5544.27783203125 156.77035522460938 3562.725341796875 166.09262084960938 4076.017333984375 166.17739868164062 5630.72998046875 166.19651794433594 4572.85302734375 166.24893188476562 3039.006103515625 178.09890747070312 14489.810546875 192.8873291015625 3775.290771484375 198.47735595703125 4004.71923828125 201.1270294189453 24355.537109375 203.10609436035156 10830.4775390625 204.11483764648438 20687.80859375 205.79019165039062 5398.37158203125 219.13760375976562 99900.0390625 238.5834197998047 3749.0693359375 241.1200408935547 20844.11328125 243.10238647460938 7092.98046875 248.40704345703125 3466.986572265625 262.3794860839844 5226.9013671875 263.126953125 231355.140625 267.098388671875 121307.84375 285.1087646484375 290047.4375 307.27490234375 3903.7685546875 314.0252685546875 3238.197021484375 339.7441711425781 5062.6005859375 339.81689453125 3509.283203125 339.9833984375 5082.7275390625 340.085693359375 6702.37158203125 340.1282958984375 7377.85546875 340.89276123046875 3252.257568359375 342.6980285644531 6782.50439453125 348.7496643066406 5040.21240234375 438.20166015625 18690.947265625 459.48870849609375 3287.477294921875 466.4542236328125 6540.60595703125 542.2147216796875 3413.555419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675867 PEPMASS=263.126953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675867 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675867 SCANS=1385 71.01372528076172 16074.5615234375 72.60497283935547 3053.274658203125 73.7254867553711 3229.989501953125 73.73238372802734 2788.713623046875 73.73847198486328 9674.052734375 73.80211639404297 4238.17822265625 73.80564880371094 4366.96826171875 73.81465148925781 4521.87158203125 73.8429183959961 3415.85546875 73.86018371582031 3136.407470703125 78.6589126586914 4049.5322265625 83.05005645751953 7087.51611328125 85.02861785888672 6182.904296875 88.1924819946289 3566.17236328125 95.04975128173828 3566.761474609375 97.0292739868164 53658.671875 97.06464385986328 4019.408935546875 99.90215301513672 2876.0908203125 101.66690063476562 3198.044921875 105.07051086425781 30446.453125 107.04981994628906 20875.044921875 108.05770111083984 49210.69140625 109.02896118164062 12815.8330078125 109.06529235839844 7445.93505859375 110.32231140136719 3607.567138671875 111.04476165771484 131735.625 111.08073425292969 6928.12158203125 113.06043243408203 59165.53515625 121.06546783447266 12420.0302734375 123.0809326171875 27475.2578125 124.05209350585938 15674.4228515625 125.06028747558594 191587.78125 136.05227661132812 14006.8388671875 137.06076049804688 4508.734375 138.06800842285156 28648.939453125 139.0757598876953 205478.546875 149.0599822998047 12975.6455078125 149.44073486328125 4333.138671875 149.6228485107422 4080.843505859375 151.07583618164062 409362.375 152.0471649169922 51022.4296875 152.0835723876953 93903.609375 152.93553161621094 4551.23583984375 152.93975830078125 5099.5263671875 152.9568634033203 7723.05615234375 152.99755859375 6957.5830078125 153.00299072265625 9602.9853515625 153.0091094970703 7002.40087890625 153.01461791992188 9334.6943359375 153.0203094482422 10249.677734375 153.02589416503906 12817.505859375 153.03192138671875 10501.306640625 153.03758239746094 12203.220703125 153.04336547851562 15903.2060546875 153.04888916015625 16129.578125 153.0545654296875 22231.15625 153.06082153320312 15352.7001953125 153.0659637451172 21946.982421875 153.0718536376953 21543.61328125 153.09132385253906 3611592.0 153.1123504638672 12660.8857421875 153.1177215576172 18074.271484375 153.123046875 22782.833984375 153.12960815429688 16091.4111328125 153.1344757080078 16317.6083984375 153.1404266357422 15829.13671875 153.14637756347656 11612.919921875 153.1517791748047 14017.927734375 153.15786743164062 9921.037109375 153.16329956054688 10191.7333984375 153.16946411132812 8208.7998046875 153.17462158203125 10989.138671875 153.23890686035156 3659.878173828125 153.24330139160156 6415.9482421875 161.09634399414062 57215.62109375 165.91104125976562 12050.90625 167.0699920654297 6220.06884765625 172.41888427734375 3473.914306640625 195.64817810058594 3203.716552734375 199.20948791503906 4933.27197265625 201.1274871826172 76569.8984375 203.10433959960938 4933.03076171875 204.1143798828125 63042.625 204.96841430664062 3981.434326171875 205.10826110839844 3432.433837890625 205.12136840820312 2906.44482421875 207.2769317626953 4307.21875 210.47384643554688 3097.56103515625 210.71856689453125 2899.383544921875 219.08401489257812 3856.18505859375 219.10260009765625 23207.138671875 219.13771057128906 893085.8125 245.11598205566406 7465.505859375 262.33514404296875 4971.44189453125 271.72564697265625 3778.7099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675868 PEPMASS=527.26123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675868 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675868 SCANS=1358 136.05128479003906 18330.78515625 138.0680389404297 36269.98046875 139.07577514648438 54211.0625 140.07965087890625 5199.306640625 151.07583618164062 202914.09375 152.04718017578125 22536.99609375 152.0846405029297 59901.7421875 152.5384979248047 4326.93603515625 153.03236389160156 6417.4931640625 153.0372314453125 11022.365234375 153.0496368408203 5409.8720703125 153.05445861816406 11372.5146484375 153.07196044921875 17200.646484375 153.0914306640625 2167767.25 153.1068878173828 12012.91796875 153.11135864257812 19002.861328125 153.12271118164062 14018.154296875 153.7478790283203 4749.15625 154.09474182128906 236587.71875 155.0966033935547 7537.998046875 157.5205535888672 3928.895263671875 159.1178436279297 7704.41845703125 161.0964813232422 81791.453125 162.0994110107422 7329.98046875 163.0753173828125 20541.109375 166.00735473632812 7625.30224609375 166.02593994140625 7870.60888671875 166.0672607421875 7282.69970703125 171.08226013183594 4788.8544921875 173.0595245361328 8220.9560546875 175.07525634765625 5514.0556640625 175.11264038085938 9876.59765625 177.12742614746094 22298.095703125 183.11668395996094 7826.63427734375 185.09597778320312 21407.072265625 186.0663299560547 4351.9326171875 186.10403442382812 46315.93359375 187.1066436767578 5558.2373046875 188.0831756591797 67515.96875 189.09295654296875 9664.494140625 189.1275634765625 37262.51953125 190.6702117919922 5759.85009765625 190.68508911132812 9779.98828125 190.70042419433594 8190.4677734375 190.716796875 6768.97021484375 190.7268524169922 5163.1845703125 199.21287536621094 7022.07080078125 201.12742614746094 281049.21875 201.17153930664062 3788.477783203125 202.13076782226562 33277.1484375 203.10641479492188 58138.03125 204.114501953125 255613.84375 204.25979614257812 7217.02880859375 204.97244262695312 5655.30908203125 205.1178436279297 43842.421875 207.8205108642578 9549.4375 207.84034729003906 6462.19677734375 208.22312927246094 4289.81787109375 218.19529724121094 5506.45654296875 219.0848846435547 7970.91796875 219.10256958007812 41515.03125 219.13787841796875 1726542.25 219.1625518798828 20490.5390625 219.17120361328125 19874.193359375 219.89111328125 5908.38671875 219.9727020263672 3629.65673828125 220.10562133789062 7944.41943359375 220.14122009277344 312874.875 221.1422576904297 9857.9423828125 227.1756591796875 4846.248046875 245.11659240722656 12159.8125 248.1036834716797 6390.34814453125 251.17433166503906 5319.1201171875 252.0933837890625 22065.185546875 252.119873046875 15418.8095703125 252.15957641601562 8649.673828125 253.05738830566406 6379.2490234375 253.08932495117188 30692.4453125 253.1144256591797 20396.13671875 253.1415557861328 11667.984375 253.2639617919922 6397.1455078125 254.03778076171875 9167.0166015625 254.29129028320312 7047.49169921875 260.8774108886719 7128.0791015625 260.89129638671875 6765.02490234375 261.118896484375 5116.1474609375 261.1351318359375 6887.734375 261.2475891113281 7002.75439453125 261.25628662109375 7117.6953125 261.28271484375 14265.111328125 261.30413818359375 7295.17138671875 261.3208923339844 7416.6728515625 261.6541442871094 9718.876953125 261.6716003417969 7591.408203125 261.71881103515625 6510.30322265625 261.7311706542969 5072.1025390625 261.8647766113281 17447.16796875 261.89520263671875 36863.8671875 261.92333984375 25969.18359375 261.95965576171875 9992.9287109375 261.98663330078125 8893.2880859375 262.0029602050781 6738.44873046875 262.0619812011719 7896.5625 262.0774230957031 11105.4404296875 262.11920166015625 16590.216796875 262.1409606933594 8446.5380859375 262.1556396484375 4350.7060546875 262.1766357421875 8168.07666015625 262.19189453125 8766.9765625 262.206298828125 7125.03515625 262.24371337890625 6474.2421875 262.2696533203125 10898.380859375 262.2932434082031 5652.27587890625 262.3075866699219 6676.16259765625 262.3214416503906 5832.578125 262.3341369628906 10336.92578125 262.3595275878906 10140.55078125 262.3720703125 8851.162109375 262.3862609863281 7121.17431640625 262.40997314453125 7166.27587890625 262.4230041503906 8524.9462890625 262.4366760253906 9677.0498046875 262.4479064941406 7951.3759765625 262.4609069824219 7253.70751953125 262.471435546875 6557.08056640625 262.4881896972656 10248.5869140625 262.51336669921875 10275.8662109375 262.5265197753906 11634.4091796875 262.539306640625 9682.9453125 262.5652770996094 12801.44921875 262.5743103027344 8426.447265625 262.59075927734375 15289.1640625 262.6046447753906 15458.5478515625 262.6298522949219 9684.33984375 262.65496826171875 15455.99609375 262.66827392578125 18277.154296875 262.6935119628906 13378.9697265625 262.7066955566406 12890.326171875 262.7330017089844 26145.60546875 262.7577209472656 16199.751953125 262.7711181640625 17952.5390625 262.787841796875 17276.16015625 262.8096008300781 19328.078125 262.8221435546875 25195.16015625 262.8352966308594 25457.2109375 262.8604431152344 19944.474609375 262.8724060058594 19853.05078125 262.8862609863281 26884.458984375 262.8996887207031 29851.056640625 262.9129333496094 30671.326171875 262.93975830078125 32539.171875 262.9640808105469 40627.73828125 262.977294921875 45820.3125 262.9876708984375 39396.37890625 263.0039367675781 58215.3984375 263.0223083496094 46608.484375 263.04168701171875 73271.3046875 263.0543518066406 69995.671875 263.06463623046875 65801.7421875 263.0798034667969 88861.3359375 263.12713623046875 14324749.0 263.1734924316406 105339.875 263.1967468261719 94124.8984375 263.20587158203125 65023.41796875 263.21905517578125 55456.42578125 263.23333740234375 49770.73828125 263.25823974609375 39227.15234375 263.2727355957031 38976.4453125 263.28485107421875 35728.90234375 263.3005065917969 43508.5703125 263.3159484863281 30547.384765625 263.33013916015625 26908.794921875 263.3641662597656 26376.455078125 263.3768005371094 24272.650390625 263.392333984375 24882.78125 263.40777587890625 19022.759765625 263.4278259277344 18667.0234375 263.4429016113281 23928.8828125 263.4587097167969 17186.359375 263.48388671875 24496.361328125 263.50848388671875 19579.82421875 263.534423828125 20528.91796875 263.5614929199219 17703.685546875 263.583984375 9995.466796875 263.5988464355469 13029.1025390625 263.6264343261719 19305.298828125 263.64312744140625 8402.6552734375 263.6546630859375 8243.4296875 263.6713562011719 10043.2666015625 263.69183349609375 13369.1279296875 263.7039489746094 11126.982421875 263.71832275390625 12210.91796875 263.7315979003906 10697.677734375 263.7550964355469 13846.0703125 263.7718811035156 7771.14892578125 263.78472900390625 9870.9443359375 263.7959899902344 10843.9775390625 263.8089904785156 10961.0556640625 263.8248291015625 10763.451171875 263.8477783203125 11456.4833984375 263.86273193359375 6902.85205078125 263.8748474121094 10554.4384765625 263.8872375488281 10850.98828125 263.9006652832031 12377.0224609375 263.9119567871094 9198.3759765625 263.97857666015625 12340.341796875 263.9902648925781 9318.1220703125 264.00518798828125 16155.8642578125 264.0299377441406 18953.798828125 264.04351806640625 14929.65625 264.05633544921875 18736.740234375 264.06744384765625 12577.765625 264.082763671875 30196.099609375 264.13037109375 3071953.0 264.1777038574219 32035.087890625 264.194091796875 11033.41015625 264.2169494628906 17813.1875 264.2314147949219 16026.3798828125 264.24334716796875 14761.7783203125 264.25750732421875 11670.4794921875 264.2695617675781 11583.587890625 264.2961730957031 19171.05078125 264.3059387207031 9883.642578125 264.3363037109375 25956.21875 264.35791015625 61684.71875 264.3861083984375 33204.80078125 264.4136962890625 14876.80078125 264.4895935058594 7956.2041015625 264.5699768066406 8061.8544921875 264.6064453125 15552.109375 264.9670715332031 11926.4404296875 264.9841613769531 18220.95703125 265.0118103027344 13846.86328125 265.1328125 213803.984375 265.35845947265625 5828.974609375 265.3733825683594 7161.87646484375 265.3929443359375 5959.95849609375 265.4015808105469 6120.4775390625 272.4593811035156 6468.9267578125 272.4856872558594 4619.66455078125 273.5652770996094 4426.56298828125 273.5986328125 5160.94580078125 273.7369079589844 49380.890625 273.76751708984375 26184.751953125 273.79901123046875 9179.6708984375 274.766845703125 4770.76220703125 274.8632507324219 40164.390625 274.8946533203125 18069.552734375 274.9302978515625 7568.001953125 275.0625305175781 10856.3740234375 276.19647216796875 9140.1220703125 276.2217712402344 4700.07666015625 286.21734619140625 5722.7900390625 307.3100280761719 6131.38623046875 321.80877685546875 6099.3720703125 321.8725891113281 7587.29541015625 339.9909362792969 4590.1240234375 340.0063781738281 4787.28466796875 340.0408935546875 8555.4638671875 343.7913513183594 9393.2763671875 369.8476867675781 4390.923828125 527.2608642578125 70505.6953125 528.2642822265625 89308.2421875 529.2676391601562 351216.65625 530.2699584960938 43754.79296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675869 PEPMASS=549.242859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/AbsicicAcid_NEG_URINA_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Absicic Acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675869 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675869 SCANS=1363 142.35716247558594 4141.32470703125 149.11460876464844 3257.952880859375 153.09121704101562 15628.7783203125 161.0965576171875 8011.865234375 166.01441955566406 5710.7041015625 166.03236389160156 8327.23046875 166.0699920654297 7388.3056640625 166.08688354492188 4322.60205078125 178.09877014160156 29947.337890625 186.10455322265625 5323.8193359375 188.08421325683594 7707.8125 189.12753295898438 4819.48681640625 191.52706909179688 3660.830078125 198.08984375 3159.1064453125 199.2073516845703 4913.876953125 201.12709045410156 73707.546875 203.10629272460938 26681.388671875 204.1141357421875 67035.1796875 204.17208862304688 3785.74658203125 205.04103088378906 3814.46630859375 207.9384307861328 3654.778564453125 215.10646057128906 10543.0263671875 216.11553955078125 5275.87353515625 218.12989807128906 9399.3427734375 219.13763427734375 261575.40625 228.54623413085938 3556.4619140625 229.08251953125 4099.34375 239.2248077392578 2960.277099609375 239.2456512451172 5181.03173828125 241.1194610595703 47592.703125 243.10009765625 11009.70703125 244.1092071533203 9522.185546875 245.11874389648438 3920.385498046875 252.07591247558594 4503.5205078125 259.12957763671875 20842.841796875 263.1270751953125 532177.375 267.098388671875 304265.25 270.0854187011719 8994.3505859375 273.1087646484375 3865.275634765625 285.07421875 3501.743408203125 285.1087646484375 680576.0 307.2955627441406 4708.349609375 315.94189453125 3578.5419921875 318.1063537597656 10400.232421875 340.0594482421875 14087.0556640625 342.64154052734375 4957.00927734375 438.1989440917969 39159.5234375 466.38421630859375 4580.58154296875 473.4368896484375 4003.713623046875 474.6650695800781 4262.705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675870 PEPMASS=202.108078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Acetyl-L-CarnitineHCl_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Acetyl-L-Carnitine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=7045767.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675870 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675870 SCANS=198 51.26940155029297 3405.283935546875 53.140892028808594 3472.3056640625 55.579654693603516 3252.3876953125 57.692081451416016 3116.143310546875 57.721126556396484 3350.15869140625 57.86405563354492 3457.32177734375 62.931209564208984 3162.780029296875 66.65802764892578 3450.531494140625 73.70501708984375 4294.99169921875 73.71849822998047 4793.1669921875 73.72452545166016 3722.908935546875 73.72886657714844 9045.4736328125 73.73774719238281 8330.677734375 73.74480438232422 4449.05615234375 74.08477783203125 3444.059814453125 74.39505767822266 3559.052978515625 84.02256774902344 3616.954833984375 87.67181396484375 3822.4501953125 88.47159576416016 3345.658935546875 97.7999496459961 3215.423828125 118.36004638671875 3449.21923828125 119.90445709228516 2902.923095703125 124.89368438720703 3466.136474609375 131.057373046875 3184.385986328125 133.1566162109375 3422.128173828125 135.47410583496094 3496.211669921875 148.70797729492188 3674.72314453125 165.88528442382812 8842.7705078125 165.898681640625 4011.011474609375 165.913330078125 9137.109375 165.9672393798828 3831.82763671875 199.9632110595703 3942.507568359375 207.589599609375 3763.84765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675871 PEPMASS=346.052948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Adenosine3Phosphate_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Adenosine3Phosphate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=LNQVTSROQXJCDD-KQYNXXCUSA-N PUBMED=41211.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675871 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675871 SCANS=166 89.25484466552734 2668.6884765625 92.33673858642578 2954.060546875 99.39502716064453 3429.9873046875 99.73162841796875 3453.131103515625 99.79093933105469 3119.373291015625 100.1860580444336 3744.81396484375 107.8234634399414 3195.388427734375 119.817626953125 3468.65087890625 139.29147338867188 3333.54541015625 149.13824462890625 3592.8251953125 149.83987426757812 3784.049072265625 156.5841064453125 3277.693115234375 165.87954711914062 2922.9140625 165.9735870361328 9511.3798828125 165.99232482910156 6088.9521484375 198.8480987548828 5708.25830078125 208.05564880371094 3348.767822265625 208.0744171142578 4290.40673828125 208.28050231933594 4035.94775390625 210.65074157714844 3048.581298828125 211.0001220703125 32100.5546875 215.5806884765625 3318.0517578125 235.71617126464844 3271.875 237.09661865234375 3428.531494140625 262.1145935058594 5951.05615234375 267.3559875488281 3298.6943359375 312.3181457519531 4202.3232421875 322.1092224121094 3246.304443359375 339.64569091796875 13119.6767578125 342.35955810546875 7400.53271484375 348.7845458984375 4194.74755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006675872 PEPMASS=346.053833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Adenosine3Phosphate_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Adenosine3Phosphate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=LNQVTSROQXJCDD-KQYNXXCUSA-N PUBMED=41211.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675872 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675872 SCANS=1772 88.1402587890625 3385.666748046875 90.7411117553711 3417.36572265625 93.2259292602539 3273.9638671875 99.3573226928711 4472.94580078125 99.36565399169922 4365.7275390625 99.42591094970703 3449.278564453125 99.4462890625 4435.79638671875 102.98249053955078 2993.244873046875 112.9986343383789 3868.46142578125 117.7228775024414 3479.458740234375 120.05747985839844 3025.7548828125 122.34878540039062 2830.7490234375 126.61805725097656 2939.916015625 138.77328491210938 3515.36669921875 142.88987731933594 4932.02001953125 147.7741241455078 3116.275634765625 153.0673828125 2842.208984375 158.87852478027344 3426.655029296875 159.39808654785156 3435.98486328125 165.47647094726562 3150.66357421875 165.97499084472656 3511.367431640625 166.00018310546875 4846.2060546875 166.01602172851562 6376.6845703125 166.03201293945312 7252.201171875 166.045166015625 10312.7177734375 191.9290008544922 3221.440673828125 198.94833374023438 4078.39794921875 199.71697998046875 3153.826171875 207.2845916748047 4125.80078125 207.29782104492188 3791.65185546875 207.37472534179688 5049.49169921875 214.2899169921875 3043.544921875 231.34291076660156 3227.00830078125 262.13671875 6475.1337890625 285.2890930175781 3439.964599609375 313.4266357421875 3352.307373046875 339.8316345214844 12203.4560546875 342.3854064941406 5980.9267578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675875 PEPMASS=121.029877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/BenzoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675875 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675875 SCANS=523 56.43032455444336 6391.783203125 56.433414459228516 6757.32666015625 56.4421272277832 6360.6201171875 56.4449462890625 5749.94287109375 56.450721740722656 6034.48193359375 56.463905334472656 4755.55078125 56.46703338623047 6357.3525390625 56.47633361816406 3503.512451171875 56.48874282836914 4385.93896484375 56.49232482910156 3967.77294921875 56.4952392578125 3356.411376953125 56.507877349853516 4053.56689453125 59.9047966003418 3624.220458984375 61.14512634277344 3425.44970703125 66.06768798828125 3627.227783203125 66.53864288330078 3009.0615234375 72.47608184814453 4256.443359375 72.47920989990234 3597.47021484375 72.49331665039062 4160.47607421875 72.498291015625 4858.28125 72.50531005859375 3160.458251953125 72.50819396972656 3822.211181640625 72.53144836425781 4014.6201171875 72.55133819580078 4116.70751953125 72.56059265136719 4548.39208984375 74.66249084472656 2867.041015625 77.0401611328125 194383.1875 79.07298278808594 2747.362548828125 85.06411743164062 4360.66064453125 96.51136016845703 3178.191650390625 96.51864624023438 2779.789306640625 96.53048706054688 4117.005859375 96.56846618652344 3527.419189453125 96.583984375 3669.00439453125 96.59522247314453 3467.76806640625 120.1449966430664 3339.501708984375 121.03012084960938 13671.080078125 121.66693115234375 3229.595703125 125.15215301513672 3234.200439453125 134.79550170898438 2966.535888671875 134.84107971191406 3802.377197265625 134.889404296875 3363.06201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006675876 PEPMASS=265.048584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/BenzoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675876 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675876 SCANS=481 63.30553436279297 3620.94921875 72.4654312133789 4704.98974609375 72.48360443115234 8836.29296875 72.4881820678711 4594.23486328125 72.49396514892578 3967.1513671875 72.49688720703125 4056.166748046875 72.52397155761719 4611.6494140625 72.55007934570312 4025.4443359375 72.96410369873047 3234.439697265625 77.04037475585938 4607.55322265625 84.96232604980469 3776.29052734375 85.06509399414062 6316.4287109375 93.38976287841797 3479.372802734375 96.40522003173828 3740.947998046875 96.49567413330078 4827.8974609375 96.55608367919922 4008.115966796875 96.63585662841797 3912.54296875 100.0052490234375 3439.938720703125 104.57738494873047 4204.6142578125 113.41322326660156 3824.58251953125 117.5682373046875 3622.89599609375 118.58722686767578 4019.364990234375 120.45387268066406 4920.28271484375 120.6336441040039 3229.184326171875 120.6470718383789 7049.4912109375 121.01318359375 6282.47509765625 121.03011322021484 758998.1875 121.4113998413086 7607.27734375 121.42367553710938 8804.6318359375 142.20779418945312 4877.05078125 143.65298461914062 3623.495361328125 143.66123962402344 3187.642333984375 145.37599182128906 3825.664794921875 147.97433471679688 4641.8623046875 150.5293426513672 4516.98828125 151.12826538085938 3839.95849609375 155.05091857910156 3634.6396484375 156.45469665527344 3943.4580078125 158.59432983398438 3639.29443359375 158.92922973632812 3471.45654296875 162.13185119628906 4180.0625 163.25148010253906 3462.64208984375 180.68858337402344 3956.366943359375 191.67901611328125 4990.783203125 199.3118896484375 5706.65673828125 201.319580078125 5891.07275390625 201.4048614501953 5565.21240234375 209.66676330566406 3700.1787109375 220.97584533691406 10266.7373046875 239.43443298339844 7281.38916015625 258.1219787597656 3697.679443359375 261.42462158203125 4971.3046875 262.26763916015625 3506.27978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675877 PEPMASS=121.029694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/BenzoicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675877 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675877 SCANS=547 55.94734573364258 5431.52978515625 55.95022964477539 5004.0009765625 55.95478057861328 5883.447265625 55.95864486694336 15654.7568359375 55.965087890625 6719.22412109375 55.967193603515625 6672.93798828125 55.9715690612793 8209.5615234375 55.97484588623047 9876.5419921875 55.98258972167969 5614.71240234375 55.98842239379883 4451.5205078125 55.99168014526367 6285.13232421875 55.99875259399414 5293.193359375 56.00425720214844 7082.4453125 56.01277542114258 6123.18798828125 56.02549743652344 5748.5244140625 56.049530029296875 5160.7255859375 59.014747619628906 4207.72314453125 61.80949401855469 4321.9326171875 66.06779479980469 5214.50390625 71.8717269897461 9143.7890625 71.88968658447266 6190.0078125 71.91138458251953 6881.7998046875 71.93216705322266 5839.23486328125 73.07925415039062 3851.347900390625 73.42854309082031 5331.1201171875 74.92438507080078 3726.457275390625 77.01898193359375 8071.1298828125 77.02511596679688 9442.39453125 77.02727508544922 8973.9619140625 77.02938842773438 9710.6611328125 77.03125 11404.15625 77.04019927978516 2273598.25 77.04744720458984 11662.919921875 77.04975891113281 9395.892578125 77.05162811279297 12666.861328125 77.0539321899414 7490.51025390625 77.05585479736328 8742.5888671875 77.0577163696289 8957.37890625 77.06011962890625 5421.1748046875 77.0618896484375 7172.51318359375 77.32231903076172 4762.23876953125 80.2474365234375 3838.409423828125 83.666748046875 4629.890625 85.11854553222656 8056.7333984375 93.03516387939453 9680.32421875 95.69359588623047 5368.7255859375 95.73544311523438 4195.9287109375 95.802001953125 5135.7373046875 100.11901092529297 3495.59814453125 100.12290954589844 3613.776611328125 100.67074584960938 4066.46142578125 112.7558822631836 4446.34912109375 120.89242553710938 3571.31396484375 120.89693450927734 4469.59912109375 120.8996810913086 6545.42724609375 120.91226196289062 5501.75048828125 120.9161376953125 6513.5888671875 120.92037963867188 5167.77978515625 120.92440795898438 5402.6162109375 120.93205261230469 7606.8212890625 120.93669891357422 7602.314453125 120.93997955322266 8257.234375 120.9443359375 8227.048828125 120.95182037353516 13086.2861328125 120.9599838256836 12063.689453125 120.9649658203125 10457.1611328125 120.9685287475586 11193.7431640625 120.97241973876953 13276.9150390625 120.97659301757812 14031.283203125 120.9805908203125 14438.9443359375 120.98512268066406 14405.0654296875 120.98863220214844 17890.880859375 120.99249267578125 23246.376953125 121.00099182128906 23328.337890625 121.00438690185547 29498.9765625 121.0121841430664 30555.48046875 121.03004455566406 5916969.5 121.04441833496094 29575.6953125 121.04908752441406 26446.515625 121.05272674560547 28796.294921875 121.0568618774414 23489.166015625 121.06452941894531 25632.55859375 121.06922149658203 17008.96484375 121.07296752929688 17258.4296875 121.08063507080078 15962.0498046875 121.08576202392578 11773.654296875 121.08885955810547 14198.0380859375 121.09313201904297 11337.3642578125 121.09776306152344 9371.166015625 121.10484313964844 12805.8701171875 121.10993957519531 7189.71630859375 121.11309814453125 8515.78125 121.12091064453125 9077.3017578125 121.12528228759766 8388.091796875 121.13031768798828 5029.7255859375 121.13721466064453 6791.50732421875 121.14151763916016 5941.52490234375 121.1460952758789 4914.75927734375 121.1492691040039 6901.802734375 121.16551208496094 5648.36865234375 121.16938018798828 5608.94482421875 123.94880676269531 4164.9072265625 133.5001678466797 4656.37158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675878 PEPMASS=265.048309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/BenzoicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675878 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675878 SCANS=551 65.06295013427734 3229.7666015625 66.9736099243164 3566.41650390625 68.94603729248047 3423.197509765625 71.88304138183594 3229.358642578125 71.88716888427734 6257.248046875 71.89646911621094 3458.053955078125 71.90031433105469 5981.2724609375 71.9216537475586 3311.352294921875 71.93790435791016 2847.927490234375 71.96434020996094 3137.289306640625 78.54045867919922 3749.267333984375 78.84675598144531 3742.090576171875 83.10716247558594 3930.416259765625 85.11582946777344 7239.2421875 87.5964584350586 3158.583984375 87.8111801147461 3339.7978515625 91.09352111816406 3786.09423828125 95.70220947265625 5151.11376953125 95.75926208496094 3828.161376953125 95.81331634521484 3128.696044921875 109.31307220458984 3506.442138671875 118.57620239257812 3799.0234375 120.64326477050781 3735.663818359375 121.03009033203125 369783.59375 121.03997039794922 7134.0029296875 130.1644744873047 3618.3447265625 131.63009643554688 3013.8798828125 133.6552734375 4648.78759765625 133.669921875 4255.9990234375 133.6830291748047 5051.990234375 136.5804443359375 3738.744384765625 139.15699768066406 3559.82763671875 150.7904052734375 4588.6875 151.31175231933594 3544.00390625 151.3210906982422 3855.340576171875 153.563720703125 3897.493896484375 157.6496124267578 3461.467041015625 159.2124786376953 3384.322265625 161.06895446777344 3955.063232421875 161.7967987060547 3623.494140625 167.50619506835938 3906.93408203125 175.77499389648438 3806.14892578125 177.72108459472656 4232.3857421875 190.28067016601562 4397.2373046875 191.7122802734375 6473.88818359375 199.56468200683594 6329.00146484375 199.63613891601562 3983.080322265625 199.66346740722656 5381.56689453125 199.7474365234375 6165.755859375 199.80520629882812 4497.60791015625 199.8907470703125 5672.5888671875 204.46461486816406 4015.7548828125 227.94613647460938 4469.6650390625 239.47271728515625 8320.259765625 261.5540771484375 6912.865234375 267.9660339355469 3265.634765625 276.7208557128906 4137.97412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675879 PEPMASS=370.295044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/C14Tetradecanoyl-L-CarnitineHCl_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=C14Tetradecanoyl-L-Carnitine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 INCHIAUX=PSHXNVGSVNEJBD-LJQANCHMSA-N PUBMED=53477791.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675879 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675879 SCANS=1347 96.4858169555664 3256.021240234375 100.65940856933594 2995.37451171875 108.17839813232422 3266.124267578125 131.4603729248047 3132.548095703125 132.53221130371094 3362.460205078125 139.6854705810547 3220.00830078125 140.89886474609375 3432.982666015625 149.55772399902344 4053.2412109375 165.77931213378906 5188.76806640625 165.81344604492188 3479.002685546875 165.8389434814453 4988.6279296875 165.87322998046875 4287.5947265625 165.90475463867188 4622.81103515625 165.91461181640625 6982.0869140625 165.92730712890625 4728.296875 199.3585968017578 3514.08984375 211.2658233642578 3327.848388671875 240.63967895507812 3342.056640625 267.88671875 3590.70458984375 269.8079833984375 4414.48193359375 338.8865966796875 6183.650390625 351.95465087890625 3743.51611328125 352.4053955078125 5168.36279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675880 PEPMASS=258.17041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/C6Hexanoyl-L-CarnitineHCl_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=C6Hexanoyl-L-Carnitine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 INCHIAUX=VVPRQWTYSNDTEA-LLVKDONJSA-N PUBMED=3246938.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675880 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675880 SCANS=680 63.04518508911133 3233.79443359375 63.90447998046875 3263.533447265625 73.67713928222656 3518.97900390625 73.69512939453125 4977.96142578125 73.7031021118164 4168.73095703125 73.71046447753906 7055.83935546875 76.23657989501953 3598.3720703125 80.89825439453125 2804.95751953125 100.3195571899414 3099.431640625 106.82868194580078 3015.596435546875 149.59414672851562 3747.903076171875 151.0062255859375 3179.552001953125 151.84835815429688 3039.958740234375 165.78094482421875 6423.96142578125 165.82061767578125 5446.380859375 165.83242797851562 6400.271484375 165.8533172607422 4476.6474609375 167.93148803710938 2927.761474609375 167.9912567138672 3432.7119140625 172.5612335205078 3316.87646484375 173.96641540527344 3071.927001953125 185.3006134033203 3396.07666015625 203.09617614746094 3692.529296875 204.42538452148438 3473.913330078125 207.36727905273438 3513.82568359375 215.98643493652344 2905.665283203125 262.4516906738281 5121.6494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675881 PEPMASS=179.035126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxy_cinnamic_acid_caffeic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675881 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675881 SCANS=446 51.934814453125 5268.15234375 53.76956558227539 9711.138671875 53.780860900878906 12635.259765625 53.81509780883789 6814.65234375 53.820831298828125 6934.31689453125 53.84101486206055 8461.275390625 56.02303695678711 6732.8798828125 57.0914192199707 6573.1064453125 66.4131851196289 6993.982421875 70.89979553222656 6172.59423828125 72.89513397216797 6525.19921875 77.76582336425781 5903.19775390625 80.70683288574219 6631.25537109375 84.62745666503906 8132.42529296875 87.54562377929688 6522.05419921875 91.99345397949219 10199.0712890625 92.07475280761719 6826.9775390625 119.67224884033203 8251.8642578125 130.543212890625 6815.72119140625 134.92054748535156 15264.744140625 134.9246368408203 30057.126953125 134.92977905273438 17843.62109375 134.93417358398438 26236.224609375 134.94393920898438 26616.59765625 134.94839477539062 26171.822265625 134.95326232910156 34969.609375 134.95794677734375 24001.615234375 134.9628448486328 28592.97265625 134.96734619140625 37224.2734375 134.9771270751953 40988.58984375 134.98150634765625 40641.10546875 134.98663330078125 41442.32421875 134.9910125732422 55448.6484375 134.99609375 47498.7578125 135.00064086914062 58508.2578125 135.00538635253906 66189.9296875 135.01022338867188 63412.4296875 135.01502990722656 71043.09375 135.0194854736328 90863.1875 135.02438354492188 84241.625 135.02932739257812 70085.34375 135.0455322265625 14293315.0 135.0625762939453 75683.2265625 135.06687927246094 87846.3125 135.0718994140625 71040.09375 135.07640075683594 85934.578125 135.0813446044922 71191.8125 135.08607482910156 55627.8203125 135.0906982421875 58679.65625 135.0956573486328 51611.328125 135.1002197265625 43954.5625 135.10504150390625 43879.10546875 135.1096954345703 45300.31640625 135.11473083496094 32097.62109375 135.11912536621094 38561.09375 135.12411499023438 31888.669921875 135.1288299560547 28985.408203125 135.13339233398438 35648.0 135.138427734375 25150.5703125 135.14300537109375 23459.271484375 135.14772033691406 27974.95703125 135.15745544433594 20405.193359375 135.16188049316406 24793.197265625 135.1674346923828 15190.1923828125 135.17123413085938 26218.173828125 135.21026611328125 12737.4052734375 135.2140350341797 23016.17578125 135.24815368652344 9747.7431640625 135.2520294189453 15988.0283203125 142.3563995361328 6767.02685546875 144.8463134765625 7741.29736328125 146.85755920410156 8622.638671875 164.88168334960938 7722.2578125 170.19815063476562 6584.0166015625 178.8798065185547 15457.515625 178.88616943359375 15717.037109375 178.90127563476562 18411.365234375 178.90785217285156 12286.2998046875 178.9302520751953 25806.1875 178.9370574951172 24401.447265625 178.94461059570312 24559.41796875 178.95152282714844 28209.341796875 178.95921325683594 35186.3515625 178.96600341796875 31066.8203125 178.97349548339844 34966.77734375 178.9807586669922 44825.203125 178.98794555664062 39188.20703125 178.9950714111328 55066.4140625 179.0023651123047 53185.98046875 179.0098876953125 45021.36328125 179.03524780273438 8791532.0 179.05210876464844 55382.28125 179.0607452392578 46253.89453125 179.06712341308594 50192.1328125 179.08937072753906 43203.00390625 179.096435546875 35250.93359375 179.14024353027344 24261.380859375 179.1468963623047 16981.654296875 179.16920471191406 25425.3046875 179.1754608154297 11731.765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675882 PEPMASS=381.059967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxy_cinnamic_acid_caffeic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675882 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675882 SCANS=460 94.19390869140625 3288.35107421875 96.12834930419922 2992.592041015625 102.99791717529297 3445.897216796875 124.38372039794922 3667.450927734375 134.03793334960938 19363.4140625 135.03001403808594 3632.437255859375 135.0456085205078 143826.9375 146.97732543945312 3652.836669921875 152.10089111328125 3513.152099609375 157.02703857421875 10229.291015625 163.52743530273438 3400.685791015625 167.97750854492188 3476.58740234375 171.85818481445312 3761.91455078125 172.83224487304688 5242.337890625 174.64927673339844 4228.0068359375 178.32406616210938 7698.474609375 178.35226440429688 7083.755859375 179.01116943359375 16384.849609375 179.03529357910156 857431.0625 179.0675506591797 11175.6455078125 179.0814971923828 9964.1474609375 179.11898803710938 4731.0126953125 179.1242218017578 3634.46044921875 179.71141052246094 5923.712890625 179.72535705566406 4306.96826171875 179.74032592773438 4823.18310546875 179.75193786621094 5305.37841796875 184.28334045410156 3855.053955078125 184.87332153320312 4076.360595703125 185.5732421875 4383.4228515625 185.6045379638672 7755.9541015625 186.66500854492188 5065.5673828125 189.01724243164062 9277.2314453125 193.63864135742188 6242.880859375 200.20651245117188 7332.57275390625 200.99014282226562 15304.279296875 200.99664306640625 19804.291015625 201.01730346679688 787624.125 201.0396728515625 16751.12109375 201.05575561523438 9590.8857421875 201.07269287109375 7291.9892578125 201.82275390625 5022.1611328125 201.8428955078125 4640.60107421875 201.86709594726562 6767.32275390625 207.7480926513672 4849.3515625 208.84548950195312 5008.4306640625 213.71746826171875 5616.923828125 217.9257049560547 3495.506591796875 219.015380859375 28176.455078125 262.931884765625 6060.4150390625 283.8470458984375 5556.75537109375 337.0560302734375 88738.71875 341.1513366699219 12323.998046875 343.4218444824219 7169.95947265625 353.286865234375 7979.97412109375 363.03765869140625 8108.77734375 END IONS BEGIN IONS TITLE=CCMSLIB00006675883 PEPMASS=179.035004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxy_cinnamic_acid_caffeic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675883 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675883 SCANS=518 51.314815521240234 3469.343994140625 53.41922378540039 2559.928466796875 54.23114776611328 2947.80126953125 54.23664855957031 3307.36083984375 54.2421760559082 5076.32861328125 54.257957458496094 4040.65966796875 54.264930725097656 5552.50390625 54.29405212402344 2807.415771484375 54.299598693847656 2659.654296875 54.30427551269531 3358.81640625 59.09938049316406 2844.640869140625 60.548912048339844 3235.680419921875 65.52279663085938 3137.6123046875 67.75418090820312 3356.934326171875 69.66728973388672 3928.501708984375 69.70220947265625 2932.6123046875 72.78460693359375 2728.756103515625 74.02276611328125 2684.257568359375 75.09158325195312 3123.398193359375 77.53567504882812 3002.763671875 86.56836700439453 2826.13525390625 88.20895385742188 2991.703125 92.73107147216797 3319.568603515625 97.6944580078125 3105.822509765625 101.72527313232422 3007.438720703125 104.17215728759766 2878.6435546875 124.0553207397461 3066.90771484375 129.54324340820312 3406.439453125 129.57260131835938 3196.93212890625 133.01995849609375 3531.08251953125 134.98931884765625 15273.0126953125 135.0454559326172 734935.0625 141.79141235351562 3821.901123046875 142.24537658691406 3427.350830078125 143.06507873535156 3364.13134765625 162.40174865722656 3244.20654296875 186.72520446777344 3051.5068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675884 PEPMASS=381.059418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxy_cinnamic_acid_caffeic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675884 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675884 SCANS=515 92.09625244140625 2834.96484375 92.71229553222656 4451.5615234375 92.80986785888672 3471.963134765625 117.1707534790039 3474.772216796875 134.03488159179688 5087.92822265625 135.0455780029297 30753.4140625 165.221435546875 3298.59423828125 167.2841796875 3444.707763671875 168.228515625 3506.378173828125 169.27359008789062 3394.46630859375 169.5994415283203 3368.298828125 173.0981903076172 3889.509033203125 179.03512573242188 168532.5 184.29678344726562 3289.420166015625 193.62338256835938 3733.991455078125 201.01699829101562 151860.25 207.69387817382812 4358.765625 215.8956298828125 3757.02294921875 219.01513671875 10665.7021484375 244.68089294433594 3194.53955078125 262.8613586425781 4854.35888671875 283.55950927734375 3055.3271484375 283.8448486328125 5999.4306640625 319.7498779296875 3778.794189453125 319.9804382324219 3440.96337890625 337.05645751953125 35201.73046875 341.0340270996094 3350.3984375 341.08819580078125 10871.0869140625 343.32672119140625 5064.35791015625 353.2594299316406 7754.6240234375 363.03826904296875 4349.2626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006675885 PEPMASS=355.066925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid3_Glucuronide_neg_urine_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675885 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675885 SCANS=355 85.02989196777344 25627.974609375 85.07186889648438 7141.99267578125 88.24800109863281 3547.009765625 92.38369750976562 3277.28564453125 93.86478424072266 3197.191650390625 95.0142822265625 18008.55859375 96.72628021240234 4086.167236328125 96.7555160522461 3993.6435546875 96.791748046875 4041.59423828125 96.87152862548828 3757.804931640625 103.00373840332031 10293.8505859375 113.02481842041016 411027.09375 115.00454711914062 4781.5087890625 116.31475067138672 3373.5322265625 120.63671875 2882.396484375 120.64691925048828 3173.793212890625 123.50028228759766 3658.684326171875 126.16637420654297 3174.731689453125 128.59254455566406 3111.798095703125 129.02017211914062 4610.28759765625 134.06900024414062 3085.837890625 135.04534912109375 237641.765625 135.12265014648438 3362.62939453125 135.232666015625 3968.939453125 146.91461181640625 3458.491455078125 156.9202117919922 3190.4697265625 157.01495361328125 6645.72705078125 157.2657470703125 3592.7998046875 157.45484924316406 3940.34423828125 167.24046325683594 3857.095947265625 167.99098205566406 3511.684814453125 173.85873413085938 3739.696533203125 175.0252227783203 373476.1875 179.0352325439453 882166.125 179.0679168701172 6581.724609375 191.6938018798828 4428.716796875 199.3013458251953 7447.0302734375 201.79644775390625 6188.1455078125 201.83973693847656 4600.03369140625 201.9091033935547 4837.51806640625 201.9421844482422 4698.7080078125 201.9607391357422 5152.98046875 202.02581787109375 3674.975830078125 239.45069885253906 6303.99169921875 245.1392059326172 3300.3310546875 261.3182373046875 5262.05517578125 278.4740905761719 3686.55078125 283.8443908691406 9353.12109375 293.0657653808594 7076.3134765625 296.0683898925781 3889.4931640625 296.74176025390625 3552.2763671875 307.5617980957031 5806.98779296875 311.0195007324219 8895.4541015625 311.0387268066406 10118.36328125 311.07745361328125 2070017.625 333.4503173828125 4864.1455078125 333.685302734375 3654.472412109375 333.7472839355469 2927.9599609375 337.0560302734375 21605.56640625 340.2881774902344 16737.0234375 341.3088073730469 7997.48681640625 348.535400390625 4459.73876953125 352.2840881347656 3671.590087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006675886 PEPMASS=711.141235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid3_Glucuronide_neg_urine_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675886 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675886 SCANS=358 191.70114135742188 3770.552490234375 198.55209350585938 4055.239990234375 199.30133056640625 4897.955078125 201.75259399414062 3381.68408203125 201.824462890625 4479.0693359375 201.86761474609375 4829.97900390625 201.92745971679688 3968.66552734375 201.94622802734375 3927.645263671875 201.97218322753906 3108.423095703125 206.476318359375 4931.10791015625 210.22332763671875 2710.716552734375 227.1221923828125 3402.85986328125 228.9180145263672 3340.526611328125 239.46131896972656 3823.53369140625 243.98666381835938 3561.985595703125 252.20399475097656 3108.42919921875 257.8190612792969 2888.984375 273.5900573730469 3630.521728515625 279.94964599609375 3232.5 280.3792724609375 3351.052978515625 283.8433837890625 8343.55859375 288.0469665527344 3034.453125 303.7702331542969 3326.911865234375 307.57708740234375 6108.8017578125 324.4879455566406 3394.267578125 325.4557189941406 3468.970947265625 327.78472900390625 3308.277099609375 333.82806396484375 4388.623046875 333.9361267089844 3161.68505859375 333.9576110839844 3228.589111328125 340.28680419921875 16770.28515625 341.3177795410156 8188.08740234375 348.5301513671875 3641.345458984375 382.23126220703125 3662.05859375 383.0404357910156 3339.5888671875 413.29168701171875 4601.28955078125 464.5732727050781 7007.58642578125 471.0724792480469 2987.63232421875 472.2845153808594 3182.640625 474.0279541015625 3191.071044921875 544.6952514648438 3407.4931640625 571.9344482421875 14275.6513671875 657.8495483398438 3711.490478515625 668.9825439453125 17669.1640625 669.2304077148438 3117.205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675887 PEPMASS=355.067047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid4_Glucuronide_uneg_urine_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675887 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675887 SCANS=301 85.02989196777344 27738.166015625 85.06022644042969 4832.4833984375 95.0142593383789 28556.41796875 96.3243179321289 2699.673095703125 96.8175277709961 3872.283447265625 96.84432983398438 4056.91552734375 96.852783203125 5202.55419921875 96.9337158203125 3836.094970703125 96.99122619628906 2847.8271484375 97.8283920288086 2805.001708984375 101.52288818359375 3460.18505859375 103.00397491455078 11800.345703125 113.02487182617188 307580.28125 115.48367309570312 4217.93310546875 121.87181854248047 3107.806884765625 124.283203125 3073.7900390625 130.43934631347656 3318.817626953125 134.0371551513672 5697.3515625 135.04556274414062 232896.28125 135.30859375 3001.76025390625 135.35556030273438 3856.30224609375 142.98373413085938 5027.0029296875 154.66650390625 3964.94873046875 156.64088439941406 3088.684326171875 157.0140838623047 6015.83203125 167.22323608398438 3452.6337890625 175.02532958984375 289892.3125 178.9808807373047 9417.2294921875 178.98721313476562 8112.05078125 178.99537658691406 10591.2626953125 179.00143432617188 8445.0556640625 179.0352783203125 1805006.75 179.06031799316406 7027.81494140625 179.0674591064453 12203.0 179.0738067626953 6984.97216796875 179.0820770263672 10913.6572265625 179.08885192871094 7430.552734375 179.0964813232422 7730.0517578125 179.1031494140625 5544.09033203125 198.5205535888672 5945.97021484375 199.26983642578125 6337.53955078125 202.0648651123047 4566.28466796875 202.1034393310547 3536.068603515625 202.20887756347656 6985.2353515625 202.2917938232422 4006.0263671875 206.4480743408203 4667.7041015625 213.59234619140625 4084.14453125 261.28424072265625 3736.091552734375 280.66839599609375 3744.025146484375 283.8423156738281 10799.30078125 293.8430480957031 4708.74462890625 300.99798583984375 3257.22607421875 325.6158447265625 3612.212646484375 334.29388427734375 3158.027099609375 340.245361328125 16256.5703125 341.27386474609375 7463.26416015625 353.08447265625 9225.09765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675888 PEPMASS=711.141541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CaffeicAcid4_Glucuronide_uneg_urine_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675888 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675888 SCANS=305 187.73272705078125 3720.650390625 199.26943969726562 5443.3935546875 199.58694458007812 3374.762939453125 202.05809020996094 4868.6435546875 202.103271484375 5957.47705078125 202.15658569335938 6387.3916015625 202.226806640625 4100.69677734375 202.25062561035156 5526.740234375 202.27256774902344 3501.345947265625 211.80169677734375 3526.57958984375 220.31036376953125 3354.285400390625 239.4662322998047 5167.861328125 250.67141723632812 3400.93017578125 261.2804870605469 5216.0234375 278.38861083984375 4329.3466796875 280.90887451171875 3641.374267578125 283.84246826171875 9406.267578125 307.5811767578125 6201.365234375 334.360107421875 4442.9296875 340.2414855957031 16341.2392578125 341.2631530761719 5543.0 354.1600341796875 4407.92041015625 384.4069519042969 4074.28955078125 406.9441223144531 4665.0361328125 464.4997863769531 9015.12890625 571.950927734375 17448.357421875 654.9655151367188 5181.541015625 668.6681518554688 3669.1279296875 668.7022705078125 3710.83154296875 668.881591796875 16198.5390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675889 PEPMASS=109.029739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/catechol_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=catechol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)O)O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=289.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675889 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675889 SCANS=361 53.72721481323242 3294.7919921875 53.94352722167969 2834.250732421875 53.9508056640625 2841.287841796875 53.95252990722656 4302.8798828125 53.9686393737793 6400.97802734375 53.97166442871094 4027.779541015625 53.99314498901367 2923.09521484375 59.40935516357422 3073.996826171875 61.17362594604492 3367.51025390625 67.67485046386719 2724.52392578125 69.3184814453125 5100.39453125 69.35252380371094 3527.9296875 73.7181167602539 3283.1513671875 80.027099609375 5447.20703125 80.41747283935547 3040.3046875 81.1357650756836 3517.318359375 87.35554504394531 2931.146728515625 87.35774993896484 2972.289306640625 92.445068359375 3234.592041015625 101.5606689453125 3534.35107421875 108.0218734741211 8933.43359375 108.59297943115234 2889.539306640625 109.02980041503906 740665.5625 115.20244598388672 3397.56103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675890 PEPMASS=109.029709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/catechol_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=catechol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)O)O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=289.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675890 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675890 SCANS=432 51.030555725097656 3283.943115234375 51.37644958496094 2762.2138671875 52.819908142089844 3216.85009765625 53.47874069213867 3428.908447265625 53.52962875366211 3016.650634765625 54.29292297363281 3554.2421875 54.3030891418457 3746.166015625 54.31085205078125 3784.828125 54.314064025878906 2828.34765625 55.824710845947266 3456.05419921875 61.41677474975586 3208.83056640625 63.18758773803711 2922.58642578125 63.858428955078125 3785.2333984375 67.35118103027344 3254.585205078125 69.73052978515625 4618.53369140625 71.9601058959961 3015.301025390625 74.33341217041016 3545.8408203125 82.92339324951172 2834.071533203125 85.26141357421875 2963.90673828125 85.45658874511719 2536.942626953125 88.79837036132812 2927.677978515625 92.6650619506836 3172.7578125 105.37265014648438 2885.086181640625 106.29146575927734 2966.306640625 110.5141830444336 3270.874267578125 114.80609130859375 3035.332763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006675891 PEPMASS=217.119995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=0.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CEL-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CEL - carboxyethyl lysine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NCCCCC(C(=O)O)N INCHI=InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=XCYPSOHOIAZISD-MLWJPKLSSA-N PUBMED=23400779.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675891 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675891 SCANS=26 55.85573196411133 1823.3861083984375 55.92383575439453 1614.58935546875 56.449951171875 1878.46875 57.58137512207031 1644.4176025390625 57.67356491088867 1780.503173828125 57.924251556396484 2426.864990234375 58.187278747558594 1896.3740234375 58.23563766479492 1923.091796875 58.24097442626953 2088.096923828125 58.642765045166016 1596.3515625 58.65232467651367 1757.007568359375 58.6999397277832 1661.8448486328125 58.88329315185547 1719.7779541015625 58.98371887207031 1859.695556640625 59.242130279541016 1683.066650390625 59.46900939941406 1752.40185546875 60.1417350769043 1835.4794921875 62.65140151977539 2174.387939453125 62.827579498291016 1949.653076171875 63.54050827026367 1998.8603515625 63.969669342041016 1889.47412109375 64.00995635986328 1988.2177734375 64.01737213134766 2436.6337890625 64.03491973876953 2122.045166015625 64.04243469238281 1783.852294921875 64.0484390258789 1526.2474365234375 64.06334686279297 1909.0260009765625 64.07342529296875 1764.602783203125 64.08824920654297 3007.962646484375 64.09325408935547 2732.402099609375 64.10311889648438 2426.766357421875 64.10604095458984 1780.9576416015625 64.56370544433594 1849.54443359375 64.58065795898438 2139.75390625 65.21636962890625 1826.09423828125 65.27534484863281 1807.8997802734375 66.07445526123047 2381.004638671875 68.4316177368164 2454.846435546875 68.43265533447266 2665.088623046875 68.4342269897461 3958.958984375 68.43701171875 2270.346435546875 68.44151306152344 3205.434814453125 68.44219970703125 3803.31005859375 68.44316101074219 3036.9306640625 68.44397735595703 3651.23046875 68.44550323486328 2403.171630859375 68.44669342041016 4885.25244140625 68.44824981689453 4619.0283203125 68.44911193847656 3916.049560546875 68.45081329345703 8327.900390625 68.4524154663086 5467.80908203125 68.45348358154297 5991.6982421875 68.45440673828125 4930.85400390625 68.45645141601562 6436.29931640625 68.45710754394531 6699.37109375 68.45809173583984 12000.6201171875 68.4595718383789 9400.4638671875 68.46049499511719 9668.166015625 68.46224975585938 7993.4951171875 68.4632568359375 11130.6142578125 68.46499633789062 7837.49853515625 68.46723937988281 13992.0234375 68.46894073486328 6817.87890625 68.4699478149414 8232.806640625 68.4711685180664 7795.7578125 68.47334289550781 9482.14453125 68.47450256347656 13273.068359375 68.47595977783203 10138.6796875 68.47691345214844 13302.3388671875 68.47782135009766 3351.91015625 68.47884368896484 9537.1943359375 68.47967529296875 5084.13525390625 68.4807357788086 3981.931884765625 68.48192596435547 3566.40380859375 68.48274230957031 5817.33154296875 68.48503112792969 3774.98974609375 68.4872055053711 3447.2041015625 68.48826599121094 2899.933837890625 68.48892974853516 2146.64501953125 68.49056243896484 4973.57763671875 68.49125671386719 4576.3349609375 68.49230194091797 4387.900390625 68.49344635009766 4788.216796875 68.49471282958984 4497.5009765625 68.49559020996094 5537.576171875 68.49617004394531 3803.73779296875 68.49797821044922 3752.72265625 68.50012969970703 6247.2177734375 68.50102233886719 2958.725341796875 68.50174713134766 3883.16845703125 68.5039291381836 4439.3505859375 68.5055160522461 3706.472412109375 68.50634765625 5368.35107421875 68.5075912475586 3805.790771484375 68.50989532470703 4561.94873046875 68.5117416381836 5153.7607421875 68.513916015625 3658.966552734375 68.51497650146484 5427.857421875 68.51643371582031 6271.03125 68.51821899414062 4407.22265625 68.51930236816406 6148.8359375 68.5204086303711 3933.634765625 68.5222396850586 4132.62646484375 68.52272033691406 4717.44775390625 68.5237045288086 8365.224609375 68.52531433105469 5987.39453125 68.52629089355469 5043.42041015625 68.5282211303711 4063.673828125 68.52955627441406 4396.77490234375 68.53024291992188 3759.92578125 68.53140258789062 4048.53466796875 68.53279113769531 5371.361328125 68.53504180908203 4066.780517578125 68.53584289550781 4678.73583984375 68.53739166259766 3029.232666015625 68.53890991210938 4712.3828125 68.54023742675781 5430.2001953125 68.54103088378906 3762.423583984375 68.54164123535156 3699.946044921875 68.54276275634766 5499.16748046875 68.54484558105469 4006.2119140625 68.54660034179688 4324.0185546875 68.54785919189453 2576.373779296875 68.54912567138672 4019.998291015625 68.55093383789062 2021.4234619140625 68.55183410644531 2157.715087890625 68.55278778076172 3581.812255859375 68.55481719970703 1722.8863525390625 68.55547332763672 2780.602294921875 68.55662536621094 4202.8349609375 68.5577392578125 3153.0673828125 68.55928039550781 3868.11181640625 68.56134796142578 4231.64453125 68.56584167480469 2782.763671875 68.56881713867188 2310.995849609375 68.572021484375 2255.212646484375 68.5730209350586 2887.748291015625 68.57379913330078 2729.063232421875 68.57788848876953 2920.901123046875 68.58086395263672 1887.931640625 68.585693359375 2032.293701171875 68.60498046875 2069.186767578125 68.65704345703125 1577.6119384765625 70.92957305908203 1953.1961669921875 70.96612548828125 8721.17578125 71.8619613647461 1995.2567138671875 72.0836181640625 1632.2044677734375 72.11592102050781 1605.4482421875 72.4324951171875 2001.5546875 74.29534912109375 1810.0848388671875 76.63334655761719 1937.0274658203125 78.05895233154297 1860.1893310546875 78.13956451416016 1952.5604248046875 78.38593292236328 1743.592529296875 78.56488800048828 1787.2027587890625 82.0975570678711 1799.23291015625 82.25849914550781 2548.0517578125 82.26046752929688 1997.3021240234375 82.32498168945312 2350.902099609375 82.33342742919922 2421.748779296875 85.22360229492188 1768.6163330078125 85.32559967041016 2836.72998046875 85.3290786743164 4885.46826171875 85.3321304321289 10926.8642578125 85.33364868164062 5253.89599609375 85.33573913574219 4233.44189453125 85.33828735351562 3673.2978515625 85.34056091308594 2900.790283203125 85.34184265136719 2379.17919921875 85.34733581542969 2570.36279296875 87.0763168334961 2161.484619140625 88.67111206054688 6091.8212890625 89.79117584228516 1897.3758544921875 91.08275604248047 2103.605224609375 91.11859130859375 2415.276611328125 91.12496948242188 4529.345703125 91.12757873535156 3533.811279296875 91.13004302978516 3344.952392578125 91.13348388671875 4395.51611328125 91.13566589355469 6035.57373046875 91.13819122314453 5925.5068359375 91.13981628417969 5844.53564453125 91.14219665527344 3371.62744140625 91.14388275146484 5127.21337890625 91.14640045166016 6006.88623046875 91.14798736572266 4328.19140625 91.15025329589844 9191.4326171875 91.15254211425781 7743.06298828125 91.15473175048828 7235.20458984375 91.15516662597656 7408.6923828125 91.15865325927734 9446.515625 91.16075897216797 9966.3779296875 91.16338348388672 9833.3369140625 91.16500854492188 9581.4931640625 91.16705322265625 3869.14013671875 91.16815185546875 6721.6357421875 91.17808532714844 2534.1435546875 91.18763732910156 3167.38671875 91.19220733642578 2507.9365234375 91.19680786132812 3111.95458984375 91.19855499267578 2852.32373046875 91.20048522949219 4772.12744140625 91.20303344726562 3900.582275390625 91.20532989501953 4363.0498046875 91.20913696289062 4388.1064453125 91.21131896972656 4979.11962890625 91.21385955810547 4888.67041015625 91.2156753540039 2582.103759765625 91.21874237060547 3388.573974609375 91.22136688232422 2645.093017578125 91.2247085571289 2675.53369140625 91.2261962890625 4075.629638671875 91.22821807861328 4622.9736328125 91.23046875 3515.929931640625 91.2317886352539 2406.775146484375 91.23452758789062 4138.5498046875 91.23539733886719 3736.02392578125 91.23677825927734 4349.40673828125 91.23917388916016 4420.10205078125 91.24077606201172 3738.429443359375 91.2441177368164 3541.5380859375 91.25017547607422 2873.684814453125 91.25172424316406 2449.342041015625 91.2533950805664 3049.25537109375 91.25630950927734 3282.998291015625 91.26045989990234 2906.9599609375 91.26222229003906 4276.1484375 91.2646484375 3159.114501953125 91.26606750488281 4013.599853515625 91.27241516113281 1962.7347412109375 91.27578735351562 2951.530029296875 91.27893829345703 2325.41748046875 91.28111267089844 2128.5087890625 91.28589630126953 2945.13818359375 91.28760528564453 3741.807861328125 91.3111801147461 2713.350341796875 91.31326293945312 1799.740966796875 91.33306884765625 2258.687744140625 91.33877563476562 2290.50244140625 91.34062194824219 2439.136962890625 91.36341857910156 1805.43310546875 91.38742065429688 1613.595947265625 91.6104507446289 2204.55712890625 94.04432678222656 2024.78955078125 94.4891128540039 1884.3902587890625 95.40044403076172 2159.90771484375 99.65338897705078 2076.85009765625 100.0040283203125 1867.0606689453125 100.83690643310547 2019.2930908203125 101.23138427734375 2028.9154052734375 102.89407348632812 2105.4365234375 106.5295639038086 1700.6734619140625 111.1347885131836 1868.975830078125 111.46987915039062 1951.7889404296875 115.47218322753906 1956.3548583984375 115.93120574951172 1947.1278076171875 117.84716796875 1792.7486572265625 119.90609741210938 1881.2935791015625 122.6680908203125 2123.862548828125 125.5762710571289 2084.63818359375 126.53416442871094 1736.716064453125 127.26750183105469 2340.47900390625 127.27340698242188 2734.72314453125 127.27629852294922 3323.357666015625 127.27999114990234 2881.71240234375 127.28407287597656 3612.52099609375 127.28990936279297 1848.1019287109375 127.29066467285156 1835.767578125 127.29403686523438 2978.0068359375 127.29753875732422 1978.0384521484375 127.30030822753906 5299.5009765625 127.30441284179688 5711.92333984375 127.30873107910156 7026.02978515625 127.31192779541016 3124.363525390625 127.3147201538086 7936.0419921875 127.31781768798828 7019.638671875 127.32196044921875 8213.2861328125 127.3250732421875 5418.51806640625 127.32848358154297 3335.799072265625 127.33023834228516 4515.71240234375 127.34212493896484 2799.111328125 127.35648345947266 2901.364990234375 127.35965728759766 5467.5673828125 127.36372375488281 4211.34130859375 127.36669921875 2391.322509765625 127.38368225097656 4119.2138671875 127.38778686523438 4397.43896484375 127.39208984375 4673.55029296875 127.39513397216797 2666.145751953125 127.398681640625 5262.73974609375 127.402099609375 5019.80322265625 127.4051513671875 4286.0439453125 127.40882873535156 3343.4482421875 127.41356658935547 3469.064208984375 127.42484283447266 2740.6748046875 127.42945861816406 3309.198974609375 127.4333724975586 2114.014892578125 127.4438705444336 2913.75244140625 127.4469985961914 2966.302978515625 127.45088958740234 2804.85498046875 127.48074340820312 2893.359619140625 127.48872375488281 2090.236328125 127.4900131225586 1729.9580078125 127.49263000488281 2265.582763671875 130.30287170410156 1953.047607421875 130.5859832763672 1955.7154541015625 131.46917724609375 3805.7470703125 131.48095703125 1944.12939453125 131.96446228027344 1915.2159423828125 134.94410705566406 2231.93408203125 137.77427673339844 1787.91943359375 139.08799743652344 1875.0645751953125 140.8775634765625 1765.37841796875 144.36961364746094 2005.7308349609375 145.35716247558594 1855.564697265625 145.6204833984375 2318.32666015625 146.74667358398438 2056.93896484375 148.6802978515625 1898.1292724609375 152.21865844726562 1777.3997802734375 152.2222900390625 1792.87109375 154.69461059570312 2221.03466796875 158.4346466064453 2181.886962890625 159.10313415527344 2228.262451171875 159.80032348632812 2166.973388671875 168.29319763183594 2431.391357421875 168.3133087158203 3050.53564453125 168.31546020507812 3421.480224609375 170.0660400390625 2157.471923828125 170.86410522460938 2028.5560302734375 171.515869140625 1841.61669921875 173.8680419921875 2459.693359375 174.6521759033203 1974.73291015625 181.7132110595703 2089.01123046875 182.1013946533203 2269.05419921875 190.1160125732422 2276.6591796875 190.13719177246094 2020.803466796875 190.14683532714844 4499.96826171875 190.15435791015625 6944.240234375 190.16273498535156 9390.751953125 190.16807556152344 4259.17529296875 190.17227172851562 7118.74853515625 190.17935180664062 11166.0087890625 190.18466186523438 5351.6533203125 190.1918182373047 6089.5771484375 190.19764709472656 3632.031494140625 190.20339965820312 1868.4698486328125 190.20664978027344 2511.663330078125 190.22267150878906 3781.354248046875 190.22988891601562 2687.863525390625 190.23948669433594 4911.90234375 190.24400329589844 3401.572021484375 190.24937438964844 4487.671875 190.25521850585938 4999.544921875 190.26145935058594 3952.23046875 190.29856872558594 3607.291259765625 190.3020477294922 3474.458251953125 190.30735778808594 6328.87841796875 190.31466674804688 5758.12158203125 190.323974609375 5827.31298828125 190.33180236816406 7966.44482421875 190.33676147460938 4124.32958984375 190.34539794921875 3769.73828125 190.38363647460938 3774.052001953125 190.39071655273438 4376.0859375 190.4010009765625 5026.20458984375 190.40797424316406 5287.13037109375 190.41275024414062 3002.94970703125 190.42172241210938 3577.22265625 190.46026611328125 2246.773193359375 190.46746826171875 2054.093994140625 190.48342895507812 2755.775634765625 190.4890899658203 2643.17431640625 190.49822998046875 3068.565185546875 192.65164184570312 3768.2568359375 192.67066955566406 3685.491943359375 199.50999450683594 7248.138671875 199.59487915039062 1789.876953125 200.37841796875 9416.5771484375 201.52093505859375 2529.62060546875 201.5836181640625 2286.75537109375 203.5765380859375 1988.0816650390625 204.66302490234375 2148.228759765625 207.79302978515625 2360.035888671875 207.7970733642578 4273.46728515625 211.3291015625 2504.13427734375 215.53512573242188 2181.748046875 216.9093017578125 4859.0537109375 216.9188995361328 2310.2724609375 217.11932373046875 412422.1875 223.16204833984375 1964.811767578125 228.6041259765625 2405.653564453125 228.64419555664062 1884.360595703125 235.662353515625 2098.8720703125 236.56723022460938 2009.05712890625 237.23892211914062 1989.229248046875 240.10986328125 2079.254150390625 244.4413604736328 1939.401611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006675892 PEPMASS=391.283997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675892 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675892 SCANS=1350 95.5389175415039 4403.26416015625 108.2837905883789 3586.8974609375 122.75687408447266 3774.212890625 139.2466278076172 4777.107421875 141.70785522460938 4450.3662109375 142.20831298828125 3225.124755859375 142.21986389160156 4011.25439453125 142.7161865234375 3486.974609375 142.96481323242188 3826.517822265625 144.2626495361328 4694.28125 144.29013061523438 3729.830078125 144.408203125 3371.64990234375 144.4257354736328 3321.068603515625 144.59356689453125 3675.248291015625 145.1988525390625 3377.4423828125 145.3283233642578 4023.117919921875 145.43515014648438 3691.4638671875 145.53111267089844 3264.01904296875 146.06338500976562 3885.51513671875 147.12062072753906 3379.521240234375 147.1282501220703 3563.265869140625 148.69354248046875 3741.841552734375 149.47618103027344 4198.259765625 149.87998962402344 3614.210693359375 150.8853302001953 4556.09228515625 150.91177368164062 4084.556640625 165.98660278320312 5593.43017578125 165.99932861328125 7190.18017578125 166.0196075439453 11335.8857421875 194.27081298828125 3830.834716796875 200.44549560546875 3841.123046875 239.30979919433594 4300.08251953125 291.59539794921875 4059.236083984375 293.7205505371094 4215.29345703125 339.9053039550781 5981.77001953125 353.2452392578125 10538.068359375 354.9046325683594 4051.867919921875 355.262939453125 27962.3515625 356.9547424316406 3870.542724609375 366.1116943359375 3845.747802734375 367.0199890136719 3220.310546875 369.240234375 4340.9140625 369.7950439453125 3543.7509765625 369.8241271972656 4070.467041015625 369.85736083984375 4976.92724609375 371.2459716796875 4532.873046875 373.1107177734375 8156.02001953125 373.1544494628906 13881.9638671875 373.2028503417969 30145.458984375 373.2232666015625 36029.15234375 373.2742919921875 1197898.875 373.3326416015625 31235.94921875 373.4144287109375 13482.94921875 373.45904541015625 7800.0517578125 373.6566467285156 5953.92041015625 373.6803894042969 4698.86572265625 376.5576477050781 3883.97412109375 376.775146484375 10122.546875 391.2848815917969 470573.0625 391.3546142578125 11454.3837890625 393.2860412597656 3387.787109375 394.17669677734375 4119.11376953125 395.0354309082031 4327.6904296875 395.125 3607.803466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675893 PEPMASS=783.575806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675893 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675893 SCANS=1360 208.0381622314453 3283.10400390625 218.92445373535156 3941.748291015625 298.0616760253906 4305.3828125 299.7548828125 4805.39990234375 339.89129638671875 6890.04833984375 343.6729736328125 4699.8876953125 343.769775390625 6799.09619140625 400.55078125 3496.196044921875 416.70111083984375 4603.46240234375 440.8206481933594 3629.777099609375 458.4193115234375 3897.639892578125 510.6890563964844 3881.86376953125 523.5584106445312 3872.52734375 539.8818359375 3583.056396484375 567.7073974609375 4695.67919921875 571.5972900390625 6817.01123046875 664.0133056640625 17532.529296875 664.1503295898438 11632.5546875 664.238525390625 6212.66455078125 673.7853393554688 10996.7314453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675894 PEPMASS=805.55658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675894 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675894 SCANS=1352 231.49966430664062 3776.77294921875 232.94229125976562 3627.21826171875 233.4097900390625 3922.2158203125 239.320068359375 3574.794921875 285.47637939453125 3429.58154296875 337.1767272949219 8810.1044921875 339.1930236816406 12763.7275390625 339.8846435546875 5836.69677734375 355.263427734375 120217.703125 371.260986328125 5409.064453125 371.3442687988281 4162.45849609375 373.2741394042969 13465.103515625 387.57373046875 4308.66357421875 387.66876220703125 6712.99951171875 388.2809753417969 4066.50439453125 389.5152893066406 3682.953125 391.1575622558594 9646.1376953125 391.2060852050781 20454.494140625 391.2301330566406 22330.58984375 391.2847595214844 879851.625 391.3503723144531 22082.130859375 391.4065246582031 11083.333984375 391.4367370605469 9497.77734375 391.5814514160156 6102.8671875 391.6214904785156 6444.5419921875 392.02740478515625 4181.1025390625 392.0626525878906 5176.34912109375 393.2399597167969 28608.380859375 393.43719482421875 4295.2451171875 393.5417785644531 4237.76513671875 395.1324157714844 5630.61474609375 395.1756896972656 12626.509765625 395.2066345214844 14693.966796875 395.2560119628906 456877.78125 395.3194274902344 9256.4951171875 395.9994812011719 3773.252197265625 403.6686096191406 3948.789794921875 410.6662292480469 4513.43310546875 413.1795959472656 6884.09423828125 413.2664794921875 443238.0625 413.33721923828125 11911.51171875 413.4013977050781 5329.21484375 413.4267883300781 4886.4541015625 571.5859375 7649.509765625 614.44921875 4184.09765625 663.8114624023438 12613.8271484375 663.9173583984375 17548.134765625 664.0157470703125 11196.2275390625 673.7918701171875 13122.87109375 778.30615234375 4783.36474609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675895 PEPMASS=391.284637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675895 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675895 SCANS=1614 99.52133178710938 3785.9111328125 105.08907318115234 3794.6689453125 110.59581756591797 3118.68798828125 117.54706573486328 4087.109619140625 141.72543334960938 4228.5830078125 142.44729614257812 3898.149658203125 143.6103973388672 3535.20458984375 148.10325622558594 4891.150390625 150.90435791015625 3949.7177734375 163.5989990234375 4156.15869140625 165.9672088623047 4318.6494140625 166.0158233642578 7204.70458984375 166.03025817871094 10369.1220703125 166.04409790039062 6938.52685546875 182.44720458984375 3714.446533203125 198.9783477783203 4356.07275390625 208.40133666992188 5087.47314453125 211.60275268554688 3286.5673828125 220.336669921875 4657.49072265625 248.55616760253906 4379.22412109375 263.75885009765625 4493.943359375 278.04925537109375 3781.960693359375 290.0697937011719 4895.26953125 340.62811279296875 6358.56884765625 344.5072326660156 6913.8251953125 352.9150390625 4546.68505859375 353.2481994628906 15199.0703125 354.85662841796875 5368.435546875 355.2649841308594 33199.21484375 358.7282409667969 3786.179931640625 373.0242004394531 9249.9189453125 373.16241455078125 27324.638671875 373.1971435546875 35353.16015625 373.2205505371094 32669.12109375 373.2749328613281 1432559.125 373.33941650390625 36306.171875 373.3710021972656 38458.6875 373.4140625 23155.83203125 373.4383239746094 13361.83984375 373.4808349609375 8931.6845703125 373.52459716796875 7479.20849609375 375.3221435546875 5630.099609375 375.3612976074219 5946.8916015625 375.3989562988281 3199.397216796875 393.12396240234375 3641.448486328125 393.3104248046875 4274.4541015625 393.3644104003906 5471.40234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675896 PEPMASS=783.577332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675896 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675896 SCANS=1619 218.36962890625 3481.432861328125 236.83493041992188 4151.10888671875 245.98843383789062 4007.80078125 324.51641845703125 4323.453125 340.6083679199219 6072.3798828125 344.5152587890625 5085.060546875 349.0177307128906 4739.7685546875 352.92730712890625 6293.8505859375 413.2817687988281 3742.3369140625 453.9534912109375 3839.890380859375 468.9244384765625 8147.4345703125 474.9414367675781 4742.904296875 480.36865234375 9617.724609375 507.38916015625 4683.0966796875 638.9609375 3494.485595703125 642.144287109375 3769.388671875 663.841064453125 17492.98828125 664.0865478515625 6529.5341796875 675.2493286132812 15499.1455078125 691.73291015625 9520.6396484375 694.1258544921875 4392.14892578125 720.3388671875 4144.353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675897 PEPMASS=805.557861 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ChenodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ChenodeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675897 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675897 SCANS=1616 210.9322967529297 4751.69580078125 292.7873840332031 5282.9091796875 292.90625 4853.416015625 323.3724060058594 5389.494140625 337.178466796875 30343.07421875 339.1944580078125 40114.74609375 340.6538391113281 8057.619140625 344.50115966796875 6408.68798828125 348.9609680175781 6486.4658203125 352.9216003417969 7604.8603515625 353.2494812011719 7377.984375 354.3543395996094 4586.3876953125 355.15692138671875 6121.15869140625 355.2187194824219 13983.9931640625 355.2640686035156 392498.90625 355.3244934082031 7196.11474609375 355.354736328125 8040.55810546875 355.38885498046875 6985.4306640625 356.17864990234375 5670.87255859375 358.06097412109375 4437.95751953125 358.30511474609375 5067.0078125 362.89849853515625 5023.2939453125 367.4288024902344 4727.62939453125 367.4540100097656 4369.53515625 367.5956726074219 4969.525390625 370.4648132324219 5334.3173828125 371.26055908203125 17157.251953125 371.3306579589844 12069.61328125 371.4229736328125 7127.7265625 371.4664611816406 8461.216796875 371.51226806640625 9977.212890625 371.5400085449219 10008.0263671875 371.721435546875 5069.875 371.7964172363281 7439.80859375 372.5097351074219 4859.736328125 373.27447509765625 35485.30078125 374.7615661621094 7371.576171875 379.10931396484375 5050.16748046875 379.29132080078125 4635.40576171875 387.45599365234375 4844.95263671875 387.6229553222656 8498.9580078125 387.7023010253906 8714.05078125 387.8337097167969 8501.9912109375 387.9930725097656 5036.189453125 388.10015869140625 4780.8818359375 389.3847351074219 7696.986328125 390.3659973144531 8062.99755859375 390.5979919433594 12467.3662109375 390.63665771484375 8113.9345703125 390.693603515625 6059.0576171875 390.7126159667969 7484.794921875 390.76544189453125 10698.7626953125 390.8049011230469 10431.21875 390.8489685058594 7973.67578125 390.87652587890625 7540.71337890625 390.925537109375 14446.2587890625 390.96923828125 11139.537109375 391.0172119140625 13910.7421875 391.0398254394531 11499.1298828125 391.06707763671875 9274.009765625 391.0901184082031 10616.1884765625 391.1141357421875 15959.70703125 391.1607360839844 43029.7734375 391.2066650390625 70731.015625 391.22747802734375 84825.1796875 391.2856140136719 2847116.25 391.3514099121094 72415.3046875 391.38885498046875 66835.859375 391.43585205078125 41200.63671875 391.4809265136719 12380.001953125 391.5106506347656 11071.1669921875 391.53326416015625 8418.17578125 391.556884765625 12629.501953125 391.5799255371094 6086.0205078125 391.6070251464844 6253.759765625 391.62628173828125 12171.9248046875 391.7645568847656 12272.4619140625 391.88531494140625 8125.72900390625 392.1611022949219 8471.7021484375 392.59161376953125 7618.669921875 392.6323547363281 4945.12451171875 393.239990234375 101342.6171875 394.8087463378906 6136.54443359375 394.8487243652344 7908.3427734375 394.8893737792969 12215.3798828125 394.9371032714844 9410.47265625 395.03399658203125 9474.9033203125 395.086669921875 7793.9970703125 395.1310729980469 21355.130859375 395.1805114746094 36315.95703125 395.19879150390625 51198.54296875 395.2568359375 1441340.875 395.3236083984375 31753.34375 395.3616943359375 27839.3359375 395.4090576171875 20604.224609375 395.4531555175781 5579.45556640625 395.4848327636719 9049.5048828125 395.80419921875 6075.42724609375 395.89459228515625 5974.5791015625 395.9295959472656 7451.6201171875 396.79351806640625 6933.2490234375 398.9844665527344 6314.28955078125 399.072265625 5999.66796875 400.1794128417969 6748.87548828125 400.750244140625 6472.37353515625 408.1927795410156 5057.04150390625 408.26849365234375 6888.4970703125 408.6662292480469 4564.10888671875 409.29547119140625 15035.1962890625 409.64715576171875 4691.9658203125 409.7545166015625 4725.869140625 411.1583251953125 5846.40283203125 411.1976318359375 4504.08056640625 411.6407165527344 5028.98388671875 411.68084716796875 5930.31103515625 412.2654113769531 5605.65869140625 412.5936279296875 10618.234375 412.6453857421875 6979.1630859375 412.6988830566406 6231.62255859375 412.7486572265625 13359.3515625 412.79150390625 8763.6142578125 412.84912109375 8260.40234375 413.1304626464844 15318.595703125 413.1806335449219 29440.607421875 413.2672119140625 1321708.0 413.33929443359375 30733.28515625 413.3786926269531 27346.1015625 413.4297180175781 16633.34765625 413.6518249511719 6336.69482421875 413.6846008300781 9361.7431640625 414.2180480957031 6165.06640625 417.0013122558594 5909.6904296875 417.6520080566406 7624.8525390625 417.74237060546875 6057.1669921875 418.2216796875 5886.05810546875 420.6898193359375 6853.3828125 424.5898742675781 6648.666015625 426.0176086425781 5053.39208984375 431.6375732421875 5588.59326171875 436.4587707519531 8553.65234375 436.5340576171875 6060.60546875 436.64349365234375 7530.6689453125 468.89642333984375 7592.53271484375 480.3676452636719 11418.5908203125 506.0841979980469 5854.2373046875 641.926513671875 6084.083984375 663.3948974609375 5714.9892578125 663.5404663085938 23296.291015625 675.232177734375 15894.87890625 691.719970703125 8105.25341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675898 PEPMASS=407.2789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675898 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675898 SCANS=1175 129.9342803955078 3257.986572265625 136.2354736328125 3993.52490234375 137.15103149414062 3381.80029296875 137.2759246826172 3802.076904296875 140.2718505859375 3379.865234375 140.86764526367188 4012.4384765625 141.0530548095703 4545.6298828125 141.5973663330078 3595.447509765625 143.37246704101562 3884.389404296875 143.4064483642578 4319.59814453125 143.5333709716797 3654.44775390625 143.78614807128906 4629.77490234375 144.43199157714844 3787.869873046875 144.6168212890625 3517.091064453125 145.32713317871094 3520.943359375 145.4693603515625 3642.73291015625 147.38609313964844 4545.8564453125 148.1748046875 3499.607421875 149.2693634033203 3589.017333984375 149.48660278320312 3858.80322265625 149.89520263671875 3950.1630859375 152.6460418701172 4263.3994140625 165.7283477783203 9521.0673828125 165.74493408203125 3875.680908203125 165.7609100341797 7351.087890625 165.7798614501953 6039.4130859375 172.27464294433594 3990.195068359375 192.1855010986328 3568.715087890625 193.1584014892578 9172.306640625 194.16297912597656 6654.27099609375 206.16261291503906 8728.658203125 232.1760711669922 5243.65625 234.19590759277344 9043.6728515625 250.19046020507812 9485.32421875 251.2008056640625 26739.87109375 252.2043914794922 78159.5390625 262.984619140625 5221.7763671875 288.24444580078125 6651.09130859375 289.2168273925781 50524.40234375 290.2200622558594 185867.703125 290.2613220214844 3509.388916015625 291.8402404785156 3395.7255859375 310.2252197265625 5059.1669921875 316.2739562988281 5403.55810546875 321.62384033203125 3534.3701171875 323.24078369140625 4369.88427734375 324.2419128417969 19020.921875 325.2523193359375 5047.3203125 326.2565002441406 130033.53125 326.74310302734375 4179.1826171875 327.27130126953125 8393.4248046875 328.22412109375 4445.607421875 328.2720031738281 164679.75 334.2286682128906 7679.93212890625 336.2424621582031 15306.287109375 339.65313720703125 8476.3359375 341.27349853515625 4608.28173828125 342.2512512207031 63025.3828125 342.469482421875 4456.6513671875 342.5108642578125 6033.24609375 342.5615539550781 5482.89404296875 342.6336364746094 3812.043212890625 343.26416015625 49462.19140625 343.496826171875 4298.7451171875 343.9284362792969 6838.38037109375 344.2671203613281 1008958.0625 344.3149108886719 16910.90625 344.3310852050781 16195.4033203125 344.64569091796875 6822.61328125 345.0430908203125 4063.206298828125 345.2802429199219 39371.125 346.2827453613281 817325.375 346.3489074707031 9688.99609375 347.3497314453125 4597.5859375 348.11572265625 5064.4814453125 348.20611572265625 4467.251953125 352.23663330078125 20240.296875 354.2511901855469 232838.734375 362.2765808105469 14341.439453125 363.2929382324219 9071.6494140625 364.16705322265625 4762.81982421875 364.2933044433594 146905.328125 366.0421142578125 4386.00634765625 366.6844482421875 5126.61083984375 370.24249267578125 11856.0693359375 372.26202392578125 123227.0078125 372.31597900390625 5050.619140625 388.25518798828125 17312.697265625 390.2723388671875 72952.65625 406.26287841796875 5429.3330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675899 PEPMASS=815.56488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675899 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675899 SCANS=1171 211.67027282714844 4111.056640625 212.20046997070312 3633.176513671875 247.2820281982422 4112.45556640625 279.1708679199219 3807.735595703125 322.755126953125 4012.998046875 339.6602478027344 6959.97119140625 343.5039367675781 4407.74462890625 349.5516662597656 3850.037109375 412.56732177734375 3911.04345703125 424.8572998046875 3681.98193359375 464.2650451660156 4523.10205078125 473.2980041503906 4003.2099609375 474.970458984375 4037.137451171875 523.80908203125 4261.0869140625 571.6728515625 7587.509765625 623.0328369140625 4206.9013671875 663.1190795898438 15481.759765625 663.3190307617188 8140.5625 673.2655029296875 13316.0771484375 813.259521484375 4723.20166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675900 PEPMASS=837.545837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675900 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675900 SCANS=1176 239.94241333007812 3441.750244140625 255.93704223632812 3709.705322265625 289.2153625488281 8913.1474609375 315.7484130859375 4492.8583984375 325.25274658203125 5386.70458984375 339.6781311035156 5641.91357421875 343.2634582519531 19531.982421875 343.5058898925781 4872.07861328125 345.2779846191406 14833.87890625 353.2474365234375 5532.84423828125 407.2178955078125 8194.6357421875 407.2791748046875 560771.4375 409.23480224609375 63024.38671875 409.7364807128906 3767.595458984375 411.2506408691406 151717.609375 427.24822998046875 6799.29638671875 427.7922668457031 3890.38134765625 429.26104736328125 209530.359375 531.9359130859375 4231.65966796875 571.635986328125 6588.8076171875 635.433349609375 3801.8154296875 639.10791015625 4204.078125 662.5730590820312 5364.91455078125 662.6632080078125 10472.05078125 662.8556518554688 13793.8291015625 673.271240234375 10738.2841796875 696.6480712890625 3830.588623046875 777.321044921875 3589.2939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675901 PEPMASS=407.280029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675901 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675901 SCANS=1471 107.44019317626953 3322.479736328125 139.4879913330078 4072.711669921875 146.17799377441406 3418.703125 147.058837890625 3092.01123046875 147.9388885498047 3601.9462890625 148.45777893066406 3892.58544921875 151.7320098876953 4667.6220703125 152.32774353027344 3731.347412109375 159.3525848388672 4060.63037109375 165.9036102294922 5108.32421875 165.91481018066406 6585.85986328125 165.9512481689453 5409.5927734375 165.96531677246094 4786.47509765625 165.99269104003906 3748.744873046875 168.78070068359375 5058.4521484375 185.9674072265625 3995.953125 193.16061401367188 7127.42626953125 194.1632080078125 9056.08984375 202.79078674316406 3723.819580078125 205.1588134765625 6774.0126953125 206.16256713867188 8667.4384765625 232.0582733154297 3877.77880859375 233.19253540039062 6540.43994140625 234.19552612304688 9993.87109375 250.18846130371094 12378.8046875 251.2017059326172 42604.734375 252.20516967773438 74187.1875 270.18853759765625 5069.998046875 289.21722412109375 55485.98828125 290.220703125 203527.203125 290.2673645019531 5409.27783203125 290.28497314453125 7115.4189453125 300.2376403808594 7019.4482421875 303.53558349609375 3843.556396484375 310.2251281738281 6876.681640625 316.2744140625 4740.55078125 318.2902526855469 4064.644287109375 324.24090576171875 25556.109375 325.2505798339844 7968.13671875 326.2570495605469 140042.53125 327.26971435546875 11530.193359375 327.7886047363281 4006.9326171875 328.1296691894531 5126.33447265625 328.1830749511719 6406.05712890625 328.2057800292969 6388.572265625 328.23309326171875 7832.53955078125 328.2727355957031 184512.859375 328.3477478027344 5010.0205078125 329.71826171875 4019.597412109375 334.21875 4699.1650390625 336.2407531738281 10713.2724609375 340.6129150390625 6989.52490234375 341.1325378417969 3657.76318359375 342.2522277832031 62130.71484375 343.2643737792969 51269.56640625 344.14263916015625 8589.3896484375 344.2019348144531 23492.30078125 344.2221374511719 30108.07421875 344.2677307128906 1051457.375 344.32470703125 27890.736328125 344.3528137207031 30714.04296875 344.389892578125 19004.6640625 344.4090576171875 8331.3515625 344.9994201660156 3243.638916015625 345.2804260253906 40732.0078125 345.3611755371094 5435.001953125 346.1185607910156 7598.240234375 346.1895446777344 8721.8349609375 346.2184143066406 16732.001953125 346.23638916015625 23172.95703125 346.2834167480469 759031.8125 346.3429260253906 19064.181640625 346.36639404296875 19105.423828125 346.40911865234375 8950.3525390625 346.4292297363281 6062.39892578125 346.7588806152344 4978.1533203125 346.9873962402344 3660.582275390625 347.0059814453125 3718.525146484375 352.23602294921875 19075.369140625 354.2519836425781 224563.359375 354.31036376953125 5584.7060546875 354.33819580078125 6044.27197265625 358.1235656738281 3859.65185546875 358.18206787109375 4044.004638671875 360.8005065917969 3946.009033203125 361.98358154296875 3896.34814453125 362.2781677246094 13418.583984375 362.480712890625 3463.166748046875 363.2845764160156 5020.22900390625 364.29412841796875 159520.53125 364.4452209472656 5265.39208984375 370.24725341796875 13452.603515625 372.2625732421875 121487.859375 388.2554016113281 16002.8046875 390.27337646484375 60519.40234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675902 PEPMASS=815.566406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675902 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675902 SCANS=1479 211.42333984375 4094.134521484375 214.82447814941406 3511.5087890625 242.3149871826172 4107.28662109375 340.6161193847656 6657.78515625 344.4703369140625 5933.28759765625 352.8828430175781 5289.35693359375 362.0523681640625 3887.573974609375 367.3848876953125 3770.611328125 373.5701599121094 4152.59130859375 411.1796875 3721.17236328125 468.8663635253906 4719.294921875 480.31402587890625 9206.029296875 489.728515625 4418.583984375 525.5831298828125 4190.11767578125 663.6751708984375 14247.001953125 663.8052978515625 8556.0224609375 663.8981323242188 8989.734375 664.0059204101562 5247.15869140625 675.1639404296875 12267.79296875 691.6466064453125 8598.33203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675903 PEPMASS=837.547302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/CholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675903 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675903 SCANS=1476 225.63970947265625 4547.4853515625 242.34878540039062 5054.345703125 251.2025909423828 9261.935546875 263.7281799316406 5666.927734375 269.1904602050781 8188.01171875 271.2093505859375 10065.685546875 276.1072692871094 5514.50927734375 287.2014465332031 25541.845703125 289.21722412109375 83590.0390625 291.7791748046875 5208.6171875 291.85748291015625 4523.4140625 305.1289978027344 5124.88330078125 313.177978515625 23004.939453125 323.2380065917969 16899.87890625 325.25323486328125 30135.08984375 327.2676086425781 21808.87109375 336.04541015625 5255.57568359375 339.19287109375 10707.8046875 340.6075744628906 9102.66796875 341.2478942871094 26263.990234375 341.7629089355469 4909.81494140625 341.78521728515625 4517.34423828125 343.2643737792969 177137.234375 343.3247985839844 4961.0791015625 345.2796325683594 130038.328125 353.24908447265625 46111.30078125 355.18994140625 5626.86328125 355.7309875488281 4562.11181640625 357.93878173828125 4823.36962890625 358.73284912109375 5091.31884765625 359.9821472167969 4465.85986328125 363.2906494140625 20791.8046875 363.40350341796875 5372.80322265625 364.2002258300781 4990.89892578125 367.5173645019531 5338.56005859375 367.91265869140625 4328.48583984375 367.9499816894531 4996.67578125 371.25836181640625 17824.9375 373.0785827636719 4806.9365234375 373.51324462890625 4691.14794921875 375.2641906738281 4888.4814453125 376.04638671875 5928.92529296875 377.096435546875 6505.80615234375 378.1635437011719 5985.65869140625 378.2373046875 4936.763671875 378.292724609375 5781.78955078125 379.261474609375 4981.2841796875 380.0608215332031 5517.5595703125 380.1494445800781 5992.4501953125 380.2940979003906 5548.8251953125 380.7314147949219 4534.93359375 380.85662841796875 5429.42236328125 380.9208984375 6539.31689453125 381.7256774902344 5112.72119140625 381.80706787109375 6922.65087890625 381.8709411621094 5272.69775390625 381.99102783203125 5342.4873046875 382.08758544921875 5609.916015625 382.1231384277344 5259.05810546875 382.612060546875 5150.837890625 382.68658447265625 8149.62451171875 382.7541198730469 10439.240234375 382.8655090332031 7014.98095703125 383.06439208984375 5437.7021484375 383.1170349121094 4321.06689453125 383.1687927246094 4896.02294921875 383.25604248046875 6019.2275390625 383.3448181152344 5221.1904296875 383.412841796875 5871.95458984375 383.5195617675781 6239.76123046875 384.2586669921875 6436.84326171875 384.8567199707031 7244.1923828125 384.9556579589844 5114.451171875 384.98760986328125 5714.53955078125 385.080322265625 4865.7890625 385.7685546875 6044.45751953125 385.9156799316406 5953.0419921875 386.14654541015625 7637.55615234375 386.2110900878906 8232.4775390625 386.3049011230469 11863.0908203125 386.76947021484375 7186.21044921875 386.8282775878906 5701.6630859375 388.11077880859375 5521.9951171875 388.1889343261719 10281.4296875 389.21002197265625 13117.6064453125 389.2693176269531 13212.0673828125 390.4291076660156 5796.05615234375 390.5016174316406 9516.056640625 391.22686767578125 35601.0390625 391.6636657714844 5315.83251953125 391.80810546875 6854.2666015625 393.24267578125 14386.560546875 395.9541931152344 4874.9384765625 395.9900817871094 5133.31640625 403.46905517578125 11898.015625 404.9748840332031 6934.2978515625 405.0074157714844 9293.2548828125 405.0679931640625 10067.62890625 405.1089782714844 8024.66943359375 405.26690673828125 12666.7314453125 405.73834228515625 6439.87158203125 406.0325622558594 9120.6064453125 406.0723876953125 6881.130859375 406.3531494140625 8832.212890625 406.4522399902344 12808.189453125 406.5499267578125 14191.7119140625 406.5933532714844 12505.7333984375 406.7444152832031 13827.87109375 406.77801513671875 7207.373046875 406.8681945800781 16238.3544921875 406.9230651855469 9763.4345703125 406.9652099609375 6812.79541015625 406.9915771484375 19076.408203125 407.0204162597656 18091.876953125 407.0664978027344 16246.9072265625 407.1183776855469 32335.564453125 407.1510009765625 53674.36328125 407.2206726074219 208348.046875 407.28033447265625 4128198.5 407.3501892089844 92061.3359375 407.3883972167969 78770.3828125 407.4390869140625 57390.859375 407.47174072265625 25965.20703125 407.5167541503906 26047.4609375 407.56329345703125 21356.1015625 407.6127014160156 9772.8955078125 407.6451110839844 12125.16796875 407.8103332519531 10333.609375 407.8479919433594 11145.71484375 407.89349365234375 10027.0693359375 407.9940490722656 9071.96484375 408.039306640625 14456.4521484375 408.30731201171875 6263.197265625 408.4474792480469 5112.12890625 408.48834228515625 11000.6376953125 408.5354309082031 9394.8505859375 408.79302978515625 9196.392578125 408.8385009765625 9482.333984375 409.1468200683594 13950.5634765625 409.1840515136719 19099.828125 409.2357482910156 520277.40625 409.63958740234375 9048.6201171875 409.7611083984375 7734.11376953125 410.9659729003906 6442.3759765625 410.9886169433594 9496.65234375 411.16754150390625 24973.1171875 411.1906433105469 38529.8515625 411.25177001953125 1316070.125 411.31982421875 25118.08203125 411.3627014160156 25097.69921875 411.41607666015625 14640.8564453125 411.4412536621094 9476.09375 412.1258544921875 6032.9375 412.150390625 7090.05224609375 412.23553466796875 7737.86279296875 412.43408203125 6456.32568359375 412.46875 5251.83349609375 416.66070556640625 6306.6162109375 425.14788818359375 7274.001953125 425.22869873046875 9954.166015625 427.2470703125 50047.97265625 427.8540344238281 8221.421875 427.91943359375 6684.919921875 427.9554443359375 8085.169921875 428.0112609863281 6058.8330078125 429.0856628417969 15485.7666015625 429.122802734375 15068.3896484375 429.1697082519531 35704.94140625 429.2619934082031 1593026.375 429.338623046875 28710.447265625 429.3796081542969 25867.4453125 429.43231201171875 14504.5947265625 429.4651794433594 9457.13671875 430.0302429199219 11660.0302734375 430.14202880859375 8723.2822265625 430.1840515136719 6027.2705078125 430.3768005371094 6098.04541015625 432.1206970214844 7304.47607421875 432.21185302734375 6401.40625 432.3254699707031 5846.66162109375 433.6776123046875 7953.3154296875 433.78436279296875 12215.95703125 435.0989074707031 6079.9150390625 435.8567810058594 6839.0009765625 436.5290832519531 7465.00634765625 436.6116638183594 6085.5341796875 438.19317626953125 7790.55517578125 438.5760803222656 7624.353515625 439.6347351074219 6724.236328125 441.0097961425781 6058.7490234375 453.5650634765625 8189.7109375 453.89715576171875 6327.48193359375 454.01739501953125 7088.22119140625 454.174560546875 7409.6201171875 457.3424072265625 5709.72802734375 459.3592224121094 6642.28076171875 460.0212707519531 6776.16064453125 480.3740234375 6397.45263671875 519.74609375 6126.7099609375 663.6480712890625 18901.900390625 663.785888671875 11552.240234375 663.8907470703125 10706.658203125 675.1578369140625 16607.5078125 691.741455078125 6839.57470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675905 PEPMASS=309.278656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/cis-11-eicosenoicAcid_Gondoic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=cis-11-eicosenoicAcid_Gondoic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCC=CCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- INCHIAUX=BITHHVVYSMSWAG-KTKRTIGZSA-N PUBMED=5282768.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675905 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675905 SCANS=2112 77.35218048095703 3872.344482421875 79.65338897705078 3382.984619140625 80.90335083007812 3260.41650390625 88.3525161743164 3625.339599609375 96.51385498046875 3488.54296875 99.26750946044922 4315.03076171875 99.97440338134766 2992.842529296875 101.56033325195312 4578.7294921875 104.93555450439453 3186.064208984375 117.48796844482422 3806.75 118.03296661376953 3046.901123046875 124.19732666015625 3656.44921875 128.24876403808594 3830.97119140625 132.3355712890625 4316.42578125 132.34544372558594 3246.437255859375 133.5634307861328 4271.927734375 134.34500122070312 3782.434326171875 134.8766326904297 3516.966064453125 137.63182067871094 3983.35009765625 137.64205932617188 3319.748046875 140.7227783203125 3536.384033203125 140.7368621826172 3458.677734375 141.48272705078125 3306.517822265625 143.55528259277344 3658.54833984375 144.16070556640625 3246.60009765625 144.9980010986328 3657.517822265625 145.07008361816406 3058.6982421875 145.9214630126953 3311.6083984375 165.86048889160156 5474.67919921875 165.90354919433594 9186.62109375 165.93186950683594 5662.9912109375 200.24522399902344 3635.841064453125 233.24514770507812 3803.442626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006675906 PEPMASS=619.565063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/cis-11-eicosenoicAcid_Gondoic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=cis-11-eicosenoicAcid_Gondoic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCC=CCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- INCHIAUX=BITHHVVYSMSWAG-KTKRTIGZSA-N PUBMED=5282768.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675906 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675906 SCANS=2113 165.8634490966797 7782.40625 165.88075256347656 6997.55126953125 165.900146484375 6963.60693359375 198.13088989257812 4113.36962890625 198.25030517578125 3581.220458984375 202.2593231201172 3143.872802734375 240.20098876953125 3530.7939453125 264.2852783203125 3730.165771484375 340.0198059082031 9738.3544921875 343.7803955078125 5350.79345703125 421.61376953125 4672.91943359375 467.9522399902344 3951.870849609375 474.9349670410156 4668.75537109375 571.6787109375 9887.3837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006675907 PEPMASS=327.23233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/cis-4_7_10_13_16_19-DocosahexaenoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=cis-4_7_10_13_16_19-DocosahexaenoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N PUBMED=445580.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675907 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675907 SCANS=1886 93.39289093017578 2959.306396484375 99.00352478027344 2688.744384765625 119.36107635498047 3789.89013671875 120.98770904541016 3282.76611328125 126.56712341308594 2966.000244140625 152.98118591308594 3372.212890625 164.48403930664062 3378.454345703125 165.83522033691406 3954.0498046875 165.8853302001953 3783.902099609375 165.92405700683594 7206.31787109375 165.95233154296875 4190.25390625 173.9036865234375 3381.1689453125 196.23779296875 3158.73681640625 210.20285034179688 3542.866943359375 219.14044189453125 4296.65771484375 229.19541931152344 5554.712890625 239.2881317138672 4426.05078125 252.05873107910156 3994.36865234375 255.21041870117188 6860.64794921875 283.2421875 84007.859375 284.2349853515625 4145.6630859375 291.2117614746094 6625.533203125 309.2215270996094 64823.24609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675908 PEPMASS=655.47168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/cis-4_7_10_13_16_19-DocosahexaenoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=cis-4_7_10_13_16_19-DocosahexaenoicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N PUBMED=445580.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675908 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675908 SCANS=1892 172.90576171875 4432.44091796875 194.80728149414062 3503.911865234375 194.85911560058594 3389.82763671875 221.24197387695312 3203.7587890625 236.99122619628906 4451.103515625 249.21417236328125 4366.80615234375 263.268798828125 3359.664794921875 269.84027099609375 3905.636962890625 283.23590087890625 5590.16796875 298.0062255859375 3956.39453125 340.6047058105469 10783.380859375 391.5874328613281 4745.6953125 426.331298828125 3613.28173828125 436.3204040527344 3403.5478515625 469.3251037597656 5702.92138671875 480.28643798828125 9900.833984375 504.9381103515625 4021.160400390625 643.0304565429688 4629.439453125 655.7443237304688 3748.90625 663.4707641601562 4075.447265625 663.5779418945312 10147.2548828125 663.6390991210938 3933.380126953125 663.8043212890625 14114.6201171875 663.9733276367188 5820.22119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675909 PEPMASS=677.453369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/cis-4_7_10_13_16_19-DocosahexaenoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=cis-4_7_10_13_16_19-DocosahexaenoicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N PUBMED=445580.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675909 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675909 SCANS=1891 238.2543487548828 3936.3583984375 244.7633819580078 3947.68994140625 263.9936218261719 5667.39013671875 283.2279968261719 4263.626953125 283.2460632324219 5002.853515625 285.6402893066406 3468.048095703125 327.23333740234375 9485.0771484375 340.5868225097656 6489.1328125 352.8455505371094 7604.76708984375 469.32318115234375 4761.53955078125 480.2701721191406 9882.189453125 575.6962890625 3996.855712890625 620.7945556640625 3566.91015625 663.7647094726562 20401.41796875 673.9021606445312 3721.599365234375 675.8234252929688 13436.4345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675910 PEPMASS=170.082382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675910 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675910 SCANS=370 51.67509460449219 5773.509765625 51.677955627441406 6807.9560546875 51.683650970458984 9298.3017578125 51.685890197753906 15525.23828125 51.688499450683594 19631.787109375 51.69210433959961 14957.4599609375 51.694435119628906 15545.322265625 51.696598052978516 28673.947265625 51.69914627075195 35673.3203125 51.70392608642578 25774.892578125 51.7066764831543 14834.6240234375 51.709808349609375 31854.71875 51.712520599365234 21901.078125 51.71514892578125 32873.06640625 51.7187385559082 26943.923828125 51.721336364746094 27586.197265625 51.72379684448242 21423.4921875 51.72977828979492 14241.96875 51.732460021972656 18735.64453125 51.73698806762695 23717.96484375 51.74089431762695 12555.859375 51.7432861328125 17142.90625 51.74723815917969 23263.8359375 51.751651763916016 20821.490234375 51.75567626953125 8401.6201171875 51.758846282958984 11685.048828125 51.761531829833984 17000.408203125 51.766868591308594 13264.4921875 51.76985168457031 12962.2490234375 51.77259063720703 16466.1875 51.7778434753418 10233.169921875 51.7808952331543 12940.259765625 51.782894134521484 15558.6923828125 51.788753509521484 10396.072265625 51.791603088378906 6780.6689453125 51.79408264160156 12800.408203125 51.79998779296875 10164.763671875 51.80290985107422 7032.04150390625 51.80424880981445 7588.259765625 51.81066131591797 7547.20751953125 51.81359100341797 3575.19189453125 51.8153076171875 5242.53515625 51.83210372924805 4418.26220703125 52.05883026123047 7162.6494140625 54.38517379760742 3314.324951171875 54.94401168823242 3277.115966796875 58.31690979003906 3863.385986328125 58.36345291137695 5687.3857421875 61.47500991821289 3707.63916015625 64.2353515625 3801.587158203125 64.6317367553711 4141.34716796875 65.88623046875 4235.6123046875 66.38394927978516 6033.1943359375 66.38804626464844 3861.005859375 66.39256286621094 7083.98876953125 66.39595794677734 9934.8115234375 66.39946746826172 18697.45703125 66.40777587890625 11341.771484375 66.41131591796875 7428.35693359375 66.41547393798828 18799.60546875 66.42237091064453 20712.85546875 66.42781829833984 20778.001953125 66.43162536621094 14468.26953125 66.44198608398438 9239.8662109375 66.4453353881836 9566.2373046875 66.44847869873047 18728.4375 66.45316314697266 14106.8828125 66.45957946777344 12143.83203125 66.46375274658203 11651.4111328125 66.46984100341797 9741.3974609375 66.4765853881836 12690.91796875 66.4822769165039 6788.18896484375 66.48692321777344 5516.46142578125 66.49317169189453 8772.36328125 66.49785614013672 8312.3544921875 66.50271606445312 6494.11083984375 66.50880432128906 7157.7568359375 66.51438903808594 6289.13134765625 66.51782989501953 4027.944091796875 66.52397155761719 8811.9501953125 66.52922821044922 4221.6005859375 66.54131317138672 4504.427734375 66.54478454589844 4996.96923828125 70.96556091308594 8772.283203125 73.01567840576172 4129.37939453125 76.89895629882812 4738.162109375 80.61312103271484 3757.76025390625 80.64725494384766 3967.1083984375 81.77867126464844 4530.427734375 85.55354309082031 11396.4091796875 88.39736938476562 13555.6162109375 88.40660858154297 6708.2890625 88.41078186035156 4665.7119140625 88.41537475585938 9225.0419921875 88.42133331298828 20351.4140625 88.4321517944336 16446.556640625 88.43621826171875 8645.146484375 88.44153594970703 9850.865234375 88.45931243896484 10205.8017578125 88.46829986572266 13406.861328125 88.47601318359375 5327.0205078125 88.48108673095703 6513.3271484375 88.48450469970703 5052.71875 88.49087524414062 8479.158203125 88.50569152832031 6158.603515625 88.512451171875 10569.0146484375 88.52108764648438 4951.32470703125 88.53660583496094 8137.5244140625 88.54287719726562 4953.11083984375 88.56157684326172 7722.77734375 88.58528900146484 4081.7744140625 88.6103286743164 4085.2314453125 88.65729522705078 4047.354248046875 96.13777160644531 4443.26220703125 100.5582275390625 3545.838623046875 104.54936981201172 3838.885986328125 107.48560333251953 4157.16455078125 110.61695098876953 3767.491943359375 115.29793548583984 4012.086181640625 119.05416870117188 3754.677490234375 123.44734191894531 4844.70068359375 123.47794342041016 4880.3408203125 123.48814392089844 15233.0830078125 123.50594329833984 9251.138671875 123.52816009521484 5884.81884765625 123.5462875366211 11676.8388671875 123.56560516357422 7676.99365234375 123.5877914428711 6349.3359375 123.59832763671875 8258.12109375 123.62928009033203 6470.78076171875 123.63871765136719 8462.8515625 123.66700744628906 4281.328125 123.67866516113281 6497.49853515625 126.09264373779297 92357.921875 128.0166473388672 4245.046875 128.022216796875 5219.13623046875 128.02963256835938 6191.2724609375 128.0345001220703 7910.15185546875 128.0430145263672 7591.275390625 128.04725646972656 7741.12451171875 128.05322265625 9393.7001953125 128.07186889648438 1929600.5 128.09005737304688 8953.4697265625 128.09547424316406 10256.3037109375 128.10743713378906 5522.38720703125 128.1126251220703 5288.69873046875 130.38465881347656 4175.93310546875 131.33062744140625 5233.630859375 155.45391845703125 3633.185546875 184.46337890625 14411.0966796875 184.49356079101562 9601.6640625 184.53553771972656 13396.9921875 184.55441284179688 7784.859375 184.5946502685547 11183.2275390625 184.6154327392578 6934.54345703125 184.63986206054688 7413.04345703125 184.64915466308594 6237.30078125 184.66693115234375 5135.2958984375 184.693115234375 7475.64306640625 184.7084197998047 5786.193359375 184.83541870117188 4457.69873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675911 PEPMASS=341.171387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675911 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675911 SCANS=525 80.71900177001953 4463.19091796875 80.72733306884766 5649.5751953125 85.5396957397461 11563.9052734375 85.55362701416016 5514.509765625 86.26411437988281 3701.252197265625 88.37427520751953 8167.796875 88.38035583496094 9074.533203125 88.39189147949219 5826.7724609375 88.39849853515625 14345.0810546875 88.40221405029297 10280.89453125 88.4117660522461 10893.79296875 88.42378234863281 10383.140625 88.4323959350586 12661.7490234375 88.43751525878906 6979.21484375 88.4463119506836 7085.33349609375 88.45703887939453 12068.201171875 88.46737670898438 5307.2734375 88.47186279296875 3608.55615234375 88.47994232177734 9451.0478515625 88.49502563476562 7125.20703125 88.50061798095703 8615.423828125 88.50802612304688 8057.1064453125 88.51886749267578 6386.40478515625 88.52488708496094 7266.123046875 88.53357696533203 4461.2666015625 88.54256439208984 6957.44921875 88.5487289428711 6292.650390625 88.55612182617188 5174.74560546875 98.37397003173828 3946.17333984375 108.08602142333984 4188.0361328125 108.79277038574219 3807.747802734375 117.96026611328125 3695.4736328125 118.51073455810547 5098.1630859375 123.45037841796875 5817.9287109375 123.46143341064453 9443.55859375 123.47288513183594 8924.689453125 123.49761199951172 9430.1083984375 123.5083999633789 13738.3564453125 123.53179931640625 6784.7060546875 123.53682708740234 6255.30810546875 123.54927825927734 10422.015625 123.59115600585938 7454.8447265625 123.6097412109375 6636.03271484375 123.63170623779297 5691.533203125 123.69181060791016 4721.3818359375 126.77410125732422 3773.737060546875 130.1708526611328 3564.630859375 148.78953552246094 4222.87451171875 157.503173828125 4607.18896484375 166.88096618652344 4032.191162109375 171.26332092285156 5593.91455078125 173.64479064941406 4071.693115234375 176.82421875 4445.29638671875 184.40048217773438 8134.48291015625 184.42626953125 10932.74609375 184.4403533935547 7782.33837890625 184.47381591796875 16081.4521484375 184.4979248046875 5297.45068359375 184.52484130859375 10963.7548828125 184.54525756835938 6187.87109375 184.5618133544922 8156.5947265625 184.5854034423828 8899.091796875 184.62152099609375 10497.3095703125 184.66329956054688 8387.037109375 184.69497680664062 6288.8408203125 184.73146057128906 7666.8974609375 184.75442504882812 4477.60107421875 184.79241943359375 3682.669921875 188.95111083984375 4010.78515625 200.25099182128906 7230.57470703125 201.2043914794922 9557.4326171875 205.6217803955078 4016.28857421875 208.2417755126953 6569.24267578125 210.1416015625 4364.98876953125 214.36314392089844 4930.02099609375 219.4868621826172 3474.01904296875 220.13473510742188 4981.85595703125 237.16104125976562 62081.04296875 263.5567321777344 8130.822265625 271.31591796875 4826.96875 277.4757385253906 4205.7099609375 279.17108154296875 305764.1875 281.1506042480469 524238.1875 283.8633117675781 27268.91796875 288.6245422363281 3857.5234375 297.18243408203125 20046.857421875 299.1607971191406 25602.873046875 304.8421630859375 5448.97802734375 304.87957763671875 6515.57763671875 305.0304260253906 6573.82373046875 305.1490783691406 6921.44970703125 323.16119384765625 353298.46875 342.0509338378906 5257.66357421875 342.1595153808594 24851.056640625 342.2201843261719 4401.4765625 344.2387390136719 9572.3154296875 349.9406433105469 4182.45849609375 354.3750915527344 6476.64794921875 354.47210693359375 6440.25830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006675912 PEPMASS=170.082306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675912 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675912 SCANS=416 51.593772888183594 5213.6201171875 51.60177993774414 11207.71875 51.604610443115234 18765.50390625 51.607242584228516 22562.5703125 51.609493255615234 4670.875 51.61246871948242 18540.71875 51.615360260009766 37531.1796875 51.617855072021484 41480.94921875 51.620384216308594 17228.9609375 51.622779846191406 14111.8701171875 51.628055572509766 29257.22265625 51.631675720214844 28948.0 51.63434600830078 22967.828125 51.636741638183594 37015.15625 51.64150619506836 20273.61328125 51.64445877075195 21129.005859375 51.647037506103516 23618.21875 51.649173736572266 15322.17578125 51.651187896728516 13030.4990234375 51.65349197387695 11215.9462890625 51.657997131347656 19847.87109375 51.66224670410156 11906.169921875 51.66521072387695 7272.3271484375 51.668663024902344 31770.5859375 51.67462158203125 11939.775390625 51.67946243286133 21679.55859375 51.68276596069336 3929.08642578125 51.68571853637695 13354.1787109375 51.6900520324707 17022.978515625 51.69194793701172 11422.80859375 51.693965911865234 9098.6015625 51.69647216796875 13819.001953125 51.700931549072266 11018.55078125 51.702789306640625 10230.138671875 51.704185485839844 7233.83447265625 51.707218170166016 11507.931640625 51.71144485473633 7315.0751953125 51.71370315551758 8094.29833984375 51.71555709838867 9635.982421875 51.71817398071289 10108.6826171875 51.722023010253906 5446.56494140625 51.72661590576172 6474.12353515625 51.72900390625 6495.26806640625 51.73290252685547 5097.82177734375 51.74662399291992 4651.64013671875 52.058563232421875 3947.7431640625 52.065757751464844 5151.58740234375 53.01165771484375 3466.619384765625 58.370689392089844 3510.351806640625 62.552921295166016 3621.552001953125 64.69618225097656 3129.796630859375 65.89452362060547 5064.18017578125 66.27619171142578 5582.70654296875 66.27979278564453 10383.6689453125 66.28784942626953 4140.8037109375 66.29182434082031 13724.171875 66.29558563232422 26102.66796875 66.30240631103516 8226.3310546875 66.30580139160156 9144.193359375 66.31140899658203 24013.662109375 66.31584167480469 10139.6474609375 66.32357025146484 23146.974609375 66.33011627197266 12941.8857421875 66.33438110351562 7214.67626953125 66.3407974243164 12374.4931640625 66.34437561035156 11609.2294921875 66.34937286376953 6329.3935546875 66.35493469238281 17951.416015625 66.36078643798828 5609.75439453125 66.36605834960938 7818.1865234375 66.36927795410156 14711.6103515625 66.37222290039062 10676.6455078125 66.37867736816406 6840.55517578125 66.38166046142578 4673.73193359375 66.38489532470703 9849.8994140625 66.38813781738281 10210.6572265625 66.40386962890625 9099.7451171875 66.4222412109375 7813.0546875 70.9657211303711 10242.7734375 74.38301849365234 4425.9873046875 80.40740966796875 3667.7509765625 80.58983612060547 3727.379150390625 83.10323333740234 4857.44384765625 85.54234313964844 3618.19775390625 85.54780578613281 15130.3837890625 86.07201385498047 4698.2490234375 88.24940490722656 4759.5908203125 88.25542449951172 13643.0771484375 88.25975799560547 6453.0810546875 88.27006530761719 8620.095703125 88.28042602539062 17247.33984375 88.29203033447266 8304.291015625 88.29874420166016 16070.8271484375 88.3053970336914 5019.98046875 88.3083724975586 6749.435546875 88.31922149658203 5190.74560546875 88.3238296508789 6860.68017578125 88.33059692382812 10010.490234375 88.33904266357422 8926.236328125 88.34829711914062 11569.84375 88.37287902832031 11490.607421875 88.39685821533203 7529.55322265625 88.40888977050781 3932.9150390625 88.42119598388672 6332.34033203125 88.44596099853516 5812.52001953125 88.46900177001953 5233.5869140625 88.4984130859375 3886.711669921875 89.0062255859375 5613.24560546875 119.95814514160156 4577.154296875 123.24877166748047 5182.6845703125 123.25852966308594 6249.10546875 123.29508972167969 11879.05078125 123.3135986328125 10630.818359375 123.33165740966797 6205.32861328125 123.35108947753906 7920.3525390625 123.3632583618164 10028.4208984375 123.37492370605469 9414.0224609375 123.39495849609375 3999.144287109375 123.404052734375 8665.3486328125 123.4158706665039 7338.4423828125 123.42720794677734 5827.89404296875 123.44438171386719 7333.39599609375 125.22984313964844 3945.8232421875 126.09254455566406 22842.966796875 128.07186889648438 495312.3125 163.83441162109375 3950.335693359375 168.69027709960938 5303.599609375 184.07864379882812 3815.1044921875 184.13491821289062 3812.79736328125 184.1456756591797 3738.65380859375 184.16607666015625 14511.46484375 184.18190002441406 9049.669921875 184.2447967529297 8930.068359375 184.26724243164062 9803.6123046875 184.306396484375 13420.8203125 184.34669494628906 6842.24853515625 184.37998962402344 10583.302734375 184.45188903808594 6208.84228515625 184.47508239746094 3922.65478515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675913 PEPMASS=341.171631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675913 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675913 SCANS=337 80.58807373046875 3664.884765625 85.5406265258789 6286.837890625 85.54656219482422 9523.078125 88.31273651123047 7208.90625 88.3172836303711 14307.2412109375 88.32189178466797 5969.70263671875 88.32638549804688 6526.611328125 88.33319091796875 6894.9990234375 88.34139251708984 16497.47265625 88.35179138183594 8640.072265625 88.3604736328125 12651.263671875 88.3671875 5806.57763671875 88.37146759033203 5672.92236328125 88.38129425048828 12034.5361328125 88.39229583740234 10889.9189453125 88.39982604980469 7203.876953125 88.40939331054688 12228.201171875 88.43497467041016 9356.1640625 88.45963287353516 9436.306640625 88.48340606689453 8104.02392578125 89.00778198242188 7940.251953125 95.47663879394531 3675.8154296875 121.94368743896484 4108.61865234375 123.33493041992188 4927.90185546875 123.34528350830078 5911.19921875 123.37506103515625 11603.23828125 123.3833236694336 13215.75390625 123.39976501464844 8723.9951171875 123.41788482666016 7521.12353515625 123.43852996826172 8505.6923828125 123.44892120361328 8848.255859375 123.46099853515625 8258.5439453125 123.49012756347656 9835.26171875 123.53019714355469 8839.25 128.0715789794922 8110.61279296875 170.08241271972656 348005.46875 173.77365112304688 3750.235107421875 184.29441833496094 16025.380859375 184.32615661621094 9212.828125 184.3695068359375 10786.3701171875 184.3917694091797 7222.10986328125 184.4178009033203 6302.9794921875 184.43531799316406 11207.0966796875 184.47450256347656 4752.1875 184.50399780273438 6923.78515625 184.52981567382812 7520.908203125 184.5640411376953 6531.3232421875 184.6070556640625 4626.82177734375 192.46124267578125 7176.12353515625 194.9715118408203 3802.694091796875 200.2658233642578 5005.0126953125 201.21786499023438 8225.3662109375 208.26318359375 5092.25244140625 214.3206787109375 5755.73779296875 263.5827941894531 7880.0859375 264.8699645996094 3823.105712890625 271.2532653808594 4050.54541015625 271.40240478515625 6600.40380859375 283.8639831542969 26621.017578125 304.61602783203125 6554.43505859375 304.7783508300781 5156.5029296875 304.891845703125 8187.64697265625 342.14141845703125 6367.2392578125 342.1858825683594 26262.005859375 342.2276306152344 4588.80859375 344.2713623046875 9250.783203125 354.2990417480469 3763.2109375 354.48553466796875 10771.216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675914 PEPMASS=170.082321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675914 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675914 SCANS=340 50.28046798706055 3896.618408203125 51.54771423339844 5981.39599609375 51.556251525878906 9097.21484375 51.558902740478516 14396.4599609375 51.5607795715332 8972.3232421875 51.56705856323242 25181.0078125 51.56949234008789 35596.4453125 51.57138442993164 16737.24609375 51.572959899902344 17140.234375 51.57518005371094 12328.7177734375 51.57770919799805 20947.634765625 51.58036422729492 33638.6953125 51.58434295654297 28018.091796875 51.585235595703125 26184.201171875 51.59020233154297 28765.765625 51.59375 18673.3828125 51.59596252441406 9893.36328125 51.598175048828125 23334.46484375 51.601600646972656 22484.033203125 51.60569381713867 32971.84765625 51.60960006713867 20265.267578125 51.612579345703125 19869.732421875 51.616920471191406 10571.318359375 51.618289947509766 13579.6162109375 51.62095642089844 14848.3330078125 51.62926483154297 31808.82421875 51.63256072998047 12285.7490234375 51.63822937011719 12863.578125 51.640235900878906 26723.662109375 51.64308547973633 7935.6796875 51.647029876708984 10003.31640625 51.651241302490234 18541.8125 51.65597915649414 6465.57568359375 51.65776062011719 12950.0537109375 51.6600456237793 5728.1845703125 51.66236114501953 14805.3876953125 51.6666259765625 6245.00244140625 51.66848373413086 9712.1474609375 51.67313003540039 12545.953125 51.67937088012695 9241.22265625 51.68424987792969 10736.9208984375 51.6878547668457 5372.5498046875 51.6900520324707 5527.2744140625 51.69192123413086 3512.306640625 51.69515609741211 7981.68359375 51.698524475097656 5572.796875 51.700767517089844 4024.974365234375 51.70606231689453 4451.42919921875 51.71168518066406 4330.25048828125 52.06980514526367 4416.45068359375 55.160762786865234 2900.1220703125 58.25360107421875 4529.201171875 58.37531280517578 3594.9013671875 62.71577835083008 3628.431640625 62.76309585571289 3574.973388671875 64.26423645019531 3529.43603515625 64.60442352294922 4319.59765625 64.68238067626953 3247.3583984375 66.21575164794922 4304.1513671875 66.21925354003906 6230.39697265625 66.22856140136719 4176.45458984375 66.23179626464844 12043.6318359375 66.23493957519531 21071.845703125 66.23883819580078 8640.2939453125 66.24785614013672 13112.501953125 66.25048065185547 25641.544921875 66.2559814453125 17451.61328125 66.26333618164062 8743.701171875 66.26727294921875 9223.552734375 66.2709732055664 11233.0693359375 66.27473449707031 12139.5048828125 66.28143310546875 23472.6171875 66.28462982177734 14478.2705078125 66.29014587402344 6783.07958984375 66.29405212402344 10886.2705078125 66.30001068115234 7732.90380859375 66.3032455444336 6476.09033203125 66.30900573730469 11392.345703125 66.3161392211914 14944.8818359375 66.32252502441406 9328.328125 66.33203887939453 8925.453125 66.3380126953125 11963.5244140625 66.34825134277344 5741.703125 66.35323333740234 10491.9111328125 66.36988067626953 6456.53271484375 66.38528442382812 4646.2392578125 66.40091705322266 3417.615966796875 67.1244888305664 3263.620849609375 70.96569061279297 7299.16455078125 74.97992706298828 3423.376708984375 80.4339599609375 3703.23828125 80.6097183227539 4441.6904296875 85.54815673828125 15308.2939453125 85.56233978271484 7192.09033203125 87.58075714111328 3831.7958984375 88.17387390136719 7344.41015625 88.17668914794922 9054.021484375 88.19741821289062 17367.455078125 88.20050811767578 19702.76953125 88.2096176147461 6071.25927734375 88.21693420410156 6948.7177734375 88.22315979003906 5728.201171875 88.22986602783203 8177.9267578125 88.24347686767578 16885.685546875 88.24967193603516 6309.79833984375 88.26273345947266 9604.9228515625 88.27237701416016 8085.8486328125 88.28730010986328 10914.908203125 88.29375457763672 3890.562255859375 88.29730224609375 5101.95458984375 88.30220031738281 8430.12109375 88.30665588378906 5687.64208984375 88.3119888305664 7205.10498046875 88.32549285888672 8885.591796875 88.33027648925781 5297.4951171875 88.34957885742188 6919.2373046875 88.3736572265625 4875.60498046875 88.37882232666016 5907.62451171875 88.4030532836914 4378.69287109375 88.42180633544922 4266.03076171875 89.43842315673828 4739.0927734375 95.26421356201172 4446.2314453125 100.64496612548828 3994.5263671875 107.67073822021484 4056.4501953125 120.55894470214844 4016.489501953125 123.13819885253906 6933.75927734375 123.17756652832031 11292.728515625 123.18622589111328 11610.169921875 123.20623779296875 4243.5869140625 123.21682739257812 10348.8916015625 123.23212432861328 6878.666015625 123.24801635742188 3818.81884765625 123.2552719116211 5569.61083984375 123.28023529052734 11750.3603515625 123.29137420654297 3855.00927734375 123.30545043945312 5617.11376953125 123.32556915283203 5970.7080078125 123.34336853027344 6710.35986328125 123.42401123046875 4356.40625 125.32952117919922 3298.7958984375 126.09258270263672 25948.890625 128.0718536376953 580247.1875 141.05068969726562 3855.473388671875 171.4705047607422 3992.09619140625 183.9945068359375 13637.5322265625 184.00820922851562 7704.10498046875 184.03778076171875 7172.2890625 184.06527709960938 15104.806640625 184.12130737304688 8629.54296875 184.15237426757812 14673.533203125 184.18309020996094 9906.646484375 184.2261962890625 7120.162109375 184.2547607421875 11370.568359375 184.3013153076172 4755.6923828125 END IONS BEGIN IONS TITLE=CCMSLIB00006675915 PEPMASS=341.171448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675915 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675915 SCANS=521 81.26988220214844 3496.251708984375 85.53929138183594 7577.21484375 85.54510498046875 10634.3955078125 85.55953216552734 4634.10009765625 88.13849639892578 3618.095703125 88.15514373779297 10266.67578125 88.16276550292969 10960.4775390625 88.17292022705078 9552.5 88.1801986694336 11804.380859375 88.18587493896484 19913.984375 88.19611358642578 8153.48681640625 88.20368957519531 10926.056640625 88.20916748046875 7026.388671875 88.21559143066406 5670.36572265625 88.22891998291016 13062.99609375 88.2373275756836 7551.70458984375 88.24407196044922 4808.26513671875 88.25160217285156 9350.9814453125 88.25654602050781 10218.345703125 88.27417755126953 7432.5927734375 88.28219604492188 9330.021484375 88.29762268066406 6203.52783203125 88.30679321289062 5423.02490234375 88.32999420166016 5362.2275390625 88.35238647460938 3697.357421875 89.01131439208984 5054.822265625 96.82484436035156 3940.35986328125 100.35067749023438 4544.2578125 106.06771850585938 3533.493896484375 108.77460479736328 4430.89599609375 110.05715942382812 4208.98388671875 117.00750732421875 3627.4970703125 123.1337661743164 4421.87109375 123.14898681640625 5476.05322265625 123.15868377685547 11830.951171875 123.17129516601562 5640.17529296875 123.17742919921875 6862.73095703125 123.1904067993164 11017.7529296875 123.22064971923828 6884.5244140625 123.23323059082031 10755.7294921875 123.24638366699219 6285.98876953125 123.27325439453125 8732.7861328125 123.31370544433594 5648.51171875 131.7020721435547 4680.1455078125 135.31756591796875 3796.56005859375 154.76980590820312 3894.372802734375 183.9547576904297 8762.076171875 183.97027587890625 14849.2041015625 184.00108337402344 11401.810546875 184.01348876953125 5213.51708984375 184.02867126464844 5389.564453125 184.0469970703125 6096.8564453125 184.06906127929688 11405.3583984375 184.0916290283203 7825.173828125 184.11407470703125 9859.037109375 184.16610717773438 5869.9052734375 184.18663024902344 6746.86181640625 184.2383270263672 5512.84521484375 184.2593994140625 4579.64111328125 200.27471923828125 5916.0078125 208.27462768554688 6452.45751953125 215.9084014892578 4155.31494140625 217.34451293945312 3548.99658203125 219.00933837890625 4539.9873046875 237.16082763671875 54186.71875 261.5614929199219 4315.4384765625 262.5812072753906 3692.539306640625 263.5971374511719 6173.3623046875 271.3556823730469 7229.71435546875 273.6108093261719 4772.24462890625 279.1712951660156 270025.78125 281.1505432128906 445603.21875 283.5694580078125 4314.35693359375 283.8636169433594 25853.19921875 288.0556335449219 4093.465087890625 297.1837463378906 24424.73828125 299.1597900390625 13510.5107421875 304.1020812988281 4537.05859375 304.25048828125 8690.2646484375 323.16107177734375 283739.25 342.08917236328125 5556.3408203125 342.1819152832031 27630.404296875 342.2294006347656 4664.5234375 344.29052734375 9471.0068359375 354.4236145019531 10044.01953125 END IONS BEGIN IONS TITLE=CCMSLIB00006675916 PEPMASS=170.082275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675916 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675916 SCANS=336 51.761474609375 4685.7919921875 51.772098541259766 9181.6259765625 51.77397537231445 13779.9404296875 51.77646255493164 15726.390625 51.78095626831055 14939.7177734375 51.784515380859375 29008.587890625 51.787078857421875 32827.93359375 51.789161682128906 13346.625 51.79142379760742 14931.462890625 51.795692443847656 25450.048828125 51.79746627807617 31571.123046875 51.800193786621094 13548.345703125 51.80500793457031 26956.73046875 51.80828094482422 31623.712890625 51.811832427978516 17368.986328125 51.81455993652344 22061.513671875 51.81721496582031 30226.6484375 51.819618225097656 18855.564453125 51.822078704833984 26967.166015625 51.82419967651367 14354.455078125 51.8276481628418 18983.63671875 51.83174133300781 14430.6123046875 51.83539581298828 13737.3408203125 51.839149475097656 22512.759765625 51.8433837890625 18512.2578125 51.846073150634766 9710.951171875 51.85022735595703 22929.494140625 51.8543815612793 11530.6318359375 51.85881042480469 9351.4892578125 51.86145782470703 18814.375 51.865211486816406 9138.7060546875 51.86960983276367 11258.173828125 51.87230682373047 17866.359375 51.8804931640625 10252.716796875 51.88310241699219 14085.8515625 51.887229919433594 3877.434814453125 51.89134979248047 9141.892578125 51.893836975097656 12353.6748046875 51.89647674560547 5449.40185546875 51.902095794677734 6386.939453125 51.90471649169922 5694.42578125 51.91297149658203 3852.14697265625 51.91565704345703 7260.712890625 51.919288635253906 4117.708984375 56.04633712768555 3374.0078125 58.03044891357422 12190.75390625 58.16847229003906 4257.4892578125 58.488529205322266 3355.34375 62.73321533203125 3509.19921875 62.743919372558594 4066.873779296875 65.888427734375 3801.03173828125 66.50697326660156 10720.298828125 66.51239776611328 17494.205078125 66.51497650146484 11163.9326171875 66.5221176147461 14784.7333984375 66.52750396728516 20047.369140625 66.5302963256836 13347.80859375 66.5384750366211 12649.28515625 66.54371643066406 14120.583984375 66.5478744506836 14469.7138671875 66.55281066894531 17157.9140625 66.55921173095703 12615.06640625 66.56332397460938 5697.41943359375 66.56615447998047 7884.52783203125 66.57240295410156 13100.3701171875 66.5777587890625 12127.30078125 66.58364868164062 10742.4072265625 66.58822631835938 11306.4541015625 66.59359741210938 12000.0224609375 66.59806823730469 3976.629638671875 66.60087585449219 6725.5166015625 66.60476684570312 7794.09033203125 66.60711669921875 7192.7236328125 66.61653137207031 9227.142578125 66.62083435058594 8497.3759765625 66.6240234375 7279.34423828125 66.62943267822266 5908.294921875 66.63256072998047 10351.072265625 66.64846801757812 4859.59912109375 66.65338897705078 4265.9521484375 66.66897583007812 4229.125 67.24176788330078 3503.479736328125 70.96572875976562 8603.62109375 75.97647094726562 3670.6337890625 80.62313842773438 3360.51416015625 80.69964599609375 3961.597412109375 85.52041625976562 6300.40576171875 85.52767181396484 12451.0458984375 86.05184936523438 3594.485595703125 87.15618133544922 3506.3427734375 88.54007720947266 4596.8935546875 88.54695892333984 8154.8916015625 88.5527114868164 7794.11328125 88.55744934082031 6400.2060546875 88.56388092041016 11752.0888671875 88.57019805908203 15628.7802734375 88.57579803466797 7023.87060546875 88.58494567871094 8098.8056640625 88.59197235107422 10626.5458984375 88.59822082519531 12199.884765625 88.60365295410156 9471.64453125 88.61205291748047 7252.15576171875 88.61991882324219 10953.7333984375 88.6283950805664 6952.35693359375 88.63434600830078 5917.9111328125 88.64788818359375 8002.3583984375 88.66455078125 8941.396484375 88.67373657226562 3849.38720703125 88.67979431152344 4999.91796875 88.68860626220703 5841.9130859375 88.69902801513672 6113.5595703125 88.70219421386719 6199.80322265625 88.71260833740234 7602.091796875 88.7216567993164 5576.36669921875 88.7273941040039 4593.80078125 88.73660278320312 3869.556396484375 88.77698516845703 4535.69580078125 88.97988891601562 7034.15185546875 95.70130157470703 3785.849853515625 95.83281707763672 3754.94287109375 123.64237976074219 3879.83642578125 123.6475830078125 4060.88330078125 123.6601333618164 4457.76416015625 123.66558074951172 5228.07470703125 123.6812744140625 7001.697265625 123.69392395019531 8984.5263671875 123.70354461669922 8060.87255859375 123.72029113769531 8532.66796875 123.73470306396484 11102.2822265625 123.7637939453125 7124.74560546875 123.77900695800781 14247.3818359375 123.82125854492188 7184.8916015625 123.83865356445312 7122.966796875 123.84963989257812 4813.64599609375 123.86170959472656 6888.30908203125 126.09282684326172 320735.09375 127.82481384277344 4022.510009765625 127.881103515625 5471.22998046875 127.88641357421875 5216.00146484375 127.91615295410156 5638.2431640625 127.9247055053711 5979.14111328125 127.93017578125 7460.92431640625 127.93807220458984 6548.9736328125 127.94380187988281 5611.61865234375 127.95143127441406 7414.53857421875 127.95999145507812 8530.4736328125 127.96928405761719 9589.2109375 127.97730255126953 9167.7021484375 127.98043823242188 8415.89453125 127.98672485351562 13384.8642578125 127.99254608154297 9234.849609375 127.9987564086914 10736.392578125 128.00350952148438 13109.4375 128.00888061523438 14645.5166015625 128.0203399658203 16448.9296875 128.02528381347656 19160.208984375 128.0301971435547 19532.921875 128.0336456298828 20210.40234375 128.03952026367188 25844.294921875 128.04782104492188 35239.94140625 128.05357360839844 26694.8984375 128.07188415527344 6219806.0 128.08712768554688 30656.443359375 128.0918731689453 38569.04296875 128.0999298095703 32639.40625 128.10861206054688 25628.267578125 128.1171112060547 19050.203125 128.12083435058594 17202.14453125 128.13003540039062 14424.5947265625 128.13381958007812 13144.4541015625 128.14312744140625 11896.658203125 128.14837646484375 12539.19921875 128.1571807861328 9102.1513671875 128.165771484375 10624.7734375 128.17135620117188 8203.9404296875 128.1791534423828 9579.615234375 128.1872100830078 6430.41943359375 128.19175720214844 6853.400390625 128.1955108642578 6107.36572265625 128.2056427001953 6225.45361328125 128.21401977539062 6583.71728515625 157.55650329589844 5331.38427734375 168.65673828125 6114.53515625 170.08172607421875 7035.9912109375 173.0415496826172 4748.15673828125 184.7479248046875 7485.6611328125 184.767333984375 9941.287109375 184.78549194335938 12326.7197265625 184.8161163330078 8581.2841796875 184.84121704101562 6303.73974609375 184.88241577148438 10099.75390625 184.90992736816406 10313.6279296875 184.92916870117188 7953.150390625 184.98011779785156 5292.31982421875 184.99717712402344 8877.7685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675917 PEPMASS=341.171509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675917 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675917 SCANS=339 83.93860626220703 4782.48095703125 85.48004913330078 3259.197021484375 85.50730895996094 3853.585205078125 85.52056121826172 17000.177734375 86.38384246826172 3339.543701171875 86.79925537109375 4351.91455078125 88.54298400878906 5932.31591796875 88.54827117919922 9241.1845703125 88.55548095703125 8321.6865234375 88.561767578125 7836.51708984375 88.57286071777344 16858.28515625 88.58953094482422 7989.94580078125 88.59540557861328 6025.216796875 88.59973907470703 11922.4833984375 88.60523223876953 8844.9541015625 88.61285400390625 9695.8115234375 88.62136840820312 12722.9755859375 88.6396484375 10829.1416015625 88.64659881591797 4575.42822265625 88.65120697021484 4933.521484375 88.66275024414062 8764.6630859375 88.67070007324219 7653.97314453125 88.67643737792969 9652.265625 88.69497680664062 6977.9892578125 88.70075988769531 6227.77587890625 88.73045349121094 3931.733154296875 88.74919891357422 6184.9423828125 88.97944641113281 4697.400390625 92.66209411621094 3899.787109375 100.1532211303711 4998.970703125 113.93621826171875 3445.283935546875 120.56063079833984 4456.7861328125 123.62467956542969 4022.099853515625 123.70417022705078 10997.7890625 123.72357940673828 6611.1943359375 123.74250030517578 10389.7705078125 123.75253295898438 5512.599609375 123.76565551757812 6461.1123046875 123.77650451660156 6360.71533203125 123.78494262695312 5157.78564453125 123.79358673095703 6903.2802734375 123.80448913574219 8290.9736328125 123.8138198852539 3685.947021484375 123.8184814453125 3376.6083984375 123.82766723632812 5898.904296875 123.8376235961914 4298.0234375 123.84803771972656 5633.3671875 123.89125061035156 4523.9833984375 126.09222412109375 4020.693115234375 128.07167053222656 43359.2265625 170.03985595703125 5579.01220703125 170.0466766357422 6128.74609375 170.0537567138672 5687.771484375 170.0592803955078 5819.693359375 170.0823211669922 1313444.125 170.11346435546875 7672.00537109375 170.1199188232422 5285.99169921875 170.127197265625 4755.89697265625 170.1332244873047 5998.9482421875 170.1472625732422 4319.60498046875 170.15313720703125 5031.935546875 173.69479370117188 4444.00048828125 184.7591552734375 4428.39453125 184.7740936279297 10121.998046875 184.78944396972656 11955.978515625 184.82460021972656 11024.7109375 184.84315490722656 9300.8369140625 184.87997436523438 6961.54736328125 184.9005126953125 10281.4150390625 184.9167938232422 3542.191650390625 184.93716430664062 10121.6171875 184.96873474121094 7917.98828125 184.9949188232422 7053.8642578125 185.0147705078125 4881.70068359375 185.0388946533203 7578.013671875 185.05429077148438 6428.16064453125 185.11256408691406 3700.05908203125 185.26295471191406 4293.40185546875 192.35475158691406 3952.7734375 192.47329711914062 3965.7021484375 200.20497131347656 5439.537109375 201.1665496826172 10662.912109375 208.20680236816406 6520.27880859375 223.783447265625 5085.81982421875 250.52513122558594 3803.6787109375 262.8523864746094 3944.03125 263.5127258300781 7468.59765625 271.2676696777344 5626.56005859375 283.86370849609375 28246.873046875 305.4207458496094 5138.2822265625 305.5728454589844 4978.6884765625 305.66156005859375 4059.0859375 305.70074462890625 5003.4326171875 305.7635498046875 5611.54296875 341.9744873046875 4350.22802734375 342.0809020996094 23707.943359375 342.12493896484375 6098.0322265625 344.1805419921875 5215.77880859375 354.29498291015625 7498.4716796875 354.3908386230469 4187.39404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675918 PEPMASS=170.082336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675918 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675918 SCANS=327 51.21808624267578 3663.498291015625 51.77299499511719 5795.68212890625 51.77626419067383 10075.953125 51.7787971496582 9092.787109375 51.783809661865234 14854.814453125 51.78703689575195 28726.9375 51.78944778442383 21908.65234375 51.791831970214844 11662.0234375 51.79435729980469 20283.86328125 51.79850769042969 37449.30859375 51.80294418334961 19020.298828125 51.806976318359375 20676.44140625 51.81019592285156 24330.431640625 51.812740325927734 33107.19921875 51.81655502319336 13467.74609375 51.81862258911133 37446.32421875 51.82087707519531 9225.13671875 51.822750091552734 14757.685546875 51.82526397705078 21084.4140625 51.8283576965332 27391.4609375 51.83163070678711 5141.5478515625 51.83416748046875 17206.30078125 51.83869934082031 7667.4912109375 51.843746185302734 10570.353515625 51.846641540527344 20570.0 51.8509407043457 13150.9580078125 51.85366439819336 14032.95703125 51.85765838623047 22815.638671875 51.86158752441406 13564.14453125 51.86420822143555 10311.712890625 51.868587493896484 21558.67578125 51.872283935546875 12557.458984375 51.874900817871094 9273.919921875 51.8794059753418 18239.109375 51.8829231262207 9419.529296875 51.88602828979492 7581.05078125 51.8902587890625 11816.0830078125 51.89387512207031 9881.294921875 51.896759033203125 6134.5615234375 51.90100860595703 9236.4150390625 51.90479278564453 5974.20166015625 51.911903381347656 5431.517578125 58.03025436401367 23364.7734375 58.16800308227539 4725.49267578125 62.847293853759766 3980.697021484375 62.92428207397461 3685.75048828125 62.9393196105957 3962.87158203125 66.49546813964844 4814.25927734375 66.51146697998047 9119.966796875 66.51509857177734 12505.564453125 66.51905822753906 8179.7353515625 66.53070831298828 24415.009765625 66.54053497314453 9049.798828125 66.54533386230469 20516.97265625 66.5511245727539 15268.0859375 66.5575942993164 24411.046875 66.56378936767578 16805.013671875 66.56820678710938 4902.92236328125 66.57176208496094 10452.859375 66.5824966430664 10175.1904296875 66.5858154296875 6021.41552734375 66.58926391601562 7963.234375 66.59107971191406 5420.1865234375 66.59847259521484 15937.26171875 66.60478210449219 12618.755859375 66.60791778564453 6177.09228515625 66.61495208740234 13268.28125 66.62030029296875 9377.2265625 66.63050079345703 8946.9755859375 66.6362533569336 5954.7314453125 66.64634704589844 7025.6552734375 66.66181945800781 4962.11669921875 66.66751861572266 4659.10986328125 67.83619689941406 3577.542724609375 70.96598815917969 8595.7666015625 80.69432067871094 4004.459228515625 85.51557922363281 6133.71142578125 85.52692413330078 8469.955078125 85.53579711914062 4837.8056640625 88.54605865478516 6458.22607421875 88.55210876464844 5855.81298828125 88.56061553955078 4712.91943359375 88.57066345214844 16881.166015625 88.57614135742188 11786.19140625 88.584228515625 7333.2509765625 88.59300231933594 15057.109375 88.60517883300781 8900.4716796875 88.61099243164062 18178.22265625 88.62017059326172 8990.03515625 88.64933013916016 8499.640625 88.65460205078125 7597.9853515625 88.67557525634766 9719.07421875 88.70203399658203 6251.97607421875 88.72390747070312 6095.6611328125 88.77205657958984 4010.105224609375 92.82123565673828 4164.30224609375 123.69331359863281 7966.05810546875 123.70250701904297 11220.1181640625 123.715576171875 8673.662109375 123.72225952148438 6082.42236328125 123.73285675048828 11368.1181640625 123.76132202148438 8057.703125 123.77690887451172 3994.085205078125 123.79318237304688 5963.6435546875 123.83128356933594 14255.564453125 123.87224578857422 6401.3798828125 126.09297180175781 511773.5 127.53986358642578 4551.212890625 127.6685562133789 6006.4541015625 127.80584716796875 4019.427490234375 127.82451629638672 6959.86962890625 127.82951354980469 5399.43408203125 127.83745574951172 7114.41552734375 127.84297943115234 5452.025390625 127.85089111328125 6188.1572265625 127.8561019897461 5041.1455078125 127.86327362060547 5853.4931640625 127.86859893798828 6786.53515625 127.87655639648438 6827.13623046875 127.88177490234375 8770.009765625 127.89015197753906 8668.8837890625 127.89849090576172 7463.88330078125 127.90308380126953 7326.1005859375 127.91254425048828 9240.8916015625 127.92008209228516 8816.263671875 127.92501068115234 10029.21484375 127.93013000488281 9042.59765625 127.93800354003906 13712.5009765625 127.9433364868164 12467.314453125 127.95146942138672 13846.1337890625 127.95977783203125 13462.609375 127.96563720703125 12459.7529296875 127.97382354736328 15626.7783203125 127.98255157470703 16624.115234375 127.99066925048828 24914.591796875 127.99935913085938 19467.4140625 128.00881958007812 24892.705078125 128.01678466796875 24691.2578125 128.021240234375 25496.71875 128.0264892578125 32272.08984375 128.0343780517578 39995.32421875 128.051025390625 45568.07421875 128.05508422851562 46480.5 128.0719451904297 9372878.0 128.09133911132812 51502.90234375 128.099609375 43028.08984375 128.1132354736328 39286.96875 128.120849609375 24032.671875 128.12538146972656 23465.708984375 128.13063049316406 24362.916015625 128.1360321044922 19279.482421875 128.14356994628906 19898.158203125 128.14891052246094 18889.60546875 128.15707397460938 21699.669921875 128.1663055419922 14925.0380859375 128.17442321777344 14656.2470703125 128.17965698242188 13268.51953125 128.18809509277344 15682.7578125 128.19696044921875 16858.201171875 128.2050323486328 9366.4541015625 128.20924377441406 9566.517578125 128.21469116210938 9239.59375 128.22105407714844 7550.48486328125 128.22763061523438 11001.2138671875 128.23583984375 7816.33203125 128.23876953125 6762.92529296875 128.2449493408203 7857.63330078125 128.25039672851562 6210.55029296875 128.25772094726562 6348.40478515625 128.2621307373047 5740.4677734375 128.29739379882812 5978.06689453125 128.3026580810547 6016.931640625 131.95388793945312 5145.89404296875 152.43214416503906 4321.94189453125 157.31741333007812 3635.272216796875 168.6584014892578 4924.8837890625 170.08253479003906 1064457.5 170.1064910888672 5981.306640625 171.147705078125 4554.57568359375 184.74581909179688 4630.50048828125 184.7684326171875 8893.5302734375 184.78897094726562 7773.44287109375 184.80535888671875 10618.06640625 184.83847045898438 14607.50390625 184.85484313964844 7816.109375 184.87339782714844 7542.2724609375 184.93063354492188 11591.1552734375 184.9531707763672 8005.80859375 184.9796600341797 6490.4296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675919 PEPMASS=341.171753 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675919 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675919 SCANS=482 85.5296859741211 12182.5537109375 85.53347778320312 10170.50390625 85.55073547363281 3529.737060546875 85.55406188964844 3736.670654296875 88.48470306396484 4046.7509765625 88.49159240722656 10648.5185546875 88.49662780761719 8971.3759765625 88.50762176513672 10237.669921875 88.51496887207031 12810.9892578125 88.52050018310547 11551.5859375 88.52774047851562 8162.939453125 88.537841796875 9717.7294921875 88.54600524902344 17291.9375 88.55062103271484 10015.7294921875 88.5663833618164 10354.873046875 88.57255554199219 6524.724609375 88.5794906616211 10324.5478515625 88.58689880371094 9387.6396484375 88.59236145019531 8933.36328125 88.5987319946289 6997.17333984375 88.61036682128906 8316.6279296875 88.6187973022461 7253.85107421875 88.6265640258789 5926.26953125 88.63365173339844 8493.408203125 88.65199279785156 4231.88818359375 88.65746307373047 7966.77685546875 88.68224334716797 6476.5244140625 88.70652770996094 4693.3740234375 88.98511505126953 6127.45458984375 107.48880767822266 3807.23291015625 107.57911682128906 3886.8828125 107.80442810058594 4848.53759765625 123.58727264404297 5124.5546875 123.6040267944336 4214.07470703125 123.6162338256836 6788.8251953125 123.62653350830078 10787.4853515625 123.64418029785156 4286.0107421875 123.64986419677734 6442.34912109375 123.65906524658203 10619.984375 123.6696548461914 7447.66259765625 123.70301818847656 14371.98046875 123.74230194091797 7616.3564453125 123.77294921875 6388.1611328125 123.79015350341797 4678.3427734375 123.8017807006836 4475.16259765625 123.82891082763672 3666.296630859375 123.9896240234375 4513.43017578125 129.18658447265625 4135.2109375 131.2232208251953 3496.609375 144.74652099609375 3694.11669921875 147.96734619140625 3942.47607421875 153.2853240966797 3936.6142578125 173.6424560546875 5366.82373046875 184.6297607421875 4826.90234375 184.66700744628906 13317.7177734375 184.70050048828125 10892.623046875 184.71755981445312 6395.0126953125 184.73419189453125 6159.43994140625 184.75753784179688 4345.4521484375 184.77244567871094 10926.5302734375 184.79293823242188 12004.6708984375 184.81427001953125 9060.826171875 184.8664093017578 7242.2822265625 184.88702392578125 9442.4755859375 184.95672607421875 5202.78759765625 184.9814910888672 5917.08837890625 192.40098571777344 5241.650390625 192.6509246826172 4120.91650390625 200.16659545898438 4721.17578125 200.21763610839844 6605.88330078125 201.16748046875 10527.0966796875 207.79904174804688 4396.1240234375 208.2302703857422 5487.25537109375 216.2152099609375 3781.28759765625 234.43211364746094 4129.25732421875 237.16082763671875 48184.375 237.32276916503906 3864.671142578125 247.81002807617188 3984.95361328125 250.7121124267578 4758.16455078125 255.16673278808594 4436.02734375 263.5428771972656 7827.6171875 266.9615783691406 4866.81103515625 271.3166198730469 10055.998046875 272.5588073730469 3358.75048828125 279.1710205078125 297264.09375 281.1506042480469 449608.09375 283.86328125 22813.310546875 283.95672607421875 4239.9208984375 284.0029602050781 3773.3466796875 284.76348876953125 4908.1220703125 297.1820068359375 27403.283203125 299.1612548828125 18885.109375 305.1791687011719 5406.41650390625 305.2176513671875 4567.48583984375 305.40899658203125 5820.556640625 305.5315246582031 5908.23046875 323.16107177734375 307836.625 332.9504699707031 4828.85302734375 342.1337585449219 23581.72265625 342.238525390625 4360.35107421875 344.2221374511719 7698.8583984375 354.37213134765625 14765.0908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675920 PEPMASS=170.082306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675920 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675920 SCANS=345 51.70418167114258 5725.92431640625 51.70634841918945 9229.7705078125 51.71121597290039 7812.9296875 51.714778900146484 16138.55859375 51.717041015625 22909.04296875 51.71983337402344 12922.3271484375 51.72175216674805 10074.869140625 51.727561950683594 39571.18359375 51.73026657104492 13293.552734375 51.733306884765625 24840.26171875 51.737308502197266 31226.244140625 51.7441291809082 33122.265625 51.74704360961914 22632.18359375 51.750423431396484 40967.68359375 51.753238677978516 26960.9453125 51.75638961791992 13219.7548828125 51.75846481323242 8570.20703125 51.76237869262695 7458.115234375 51.7640266418457 6198.83984375 51.76750183105469 10144.6337890625 51.76893615722656 8090.8125 51.771873474121094 23026.46875 51.77475357055664 18475.83984375 51.77825927734375 12419.2724609375 51.78009796142578 10498.0244140625 51.782981872558594 21981.861328125 51.78593826293945 13136.86328125 51.79022979736328 15705.23046875 51.791481018066406 16441.05078125 51.7935905456543 11393.24609375 51.798248291015625 9637.794921875 51.80141830444336 15768.568359375 51.80235290527344 17349.3359375 51.80440902709961 6704.7919921875 51.80593490600586 3399.489013671875 51.80900573730469 13082.2900390625 51.81328582763672 15950.5947265625 51.81988525390625 9465.58203125 51.82274627685547 9903.5546875 51.82420349121094 11195.1171875 51.83057403564453 7916.85791015625 51.83344268798828 6609.2421875 51.8350830078125 9766.111328125 51.8447151184082 5002.353515625 51.84577941894531 5090.56201171875 51.85542678833008 3088.63134765625 51.85707092285156 4345.88916015625 52.05152130126953 3996.023193359375 52.05708694458008 5045.64208984375 53.2184944152832 3529.606689453125 54.164031982421875 4763.923828125 55.3739013671875 4109.611328125 57.45915985107422 3918.399658203125 58.03041076660156 14378.1982421875 58.36127853393555 4230.24169921875 65.56108093261719 3873.080078125 65.88410949707031 5405.93310546875 66.41703033447266 4142.302734375 66.42088317871094 7671.6162109375 66.42489624023438 9261.09765625 66.43347930908203 9835.841796875 66.4366226196289 19592.6015625 66.4405517578125 14880.5751953125 66.4452133178711 11139.62109375 66.45094299316406 19104.103515625 66.4572982788086 12606.099609375 66.46053314208984 17147.220703125 66.46328735351562 7146.03857421875 66.46942901611328 23028.173828125 66.47410583496094 5837.0986328125 66.480224609375 5792.67236328125 66.48456573486328 11696.494140625 66.49049377441406 4645.89111328125 66.4946517944336 7548.080078125 66.50069427490234 21086.111328125 66.50756072998047 8852.953125 66.51167297363281 7447.5087890625 66.51673889160156 12074.6796875 66.52342987060547 8716.1484375 66.52775573730469 5883.3935546875 66.53227233886719 7883.36328125 66.53632354736328 5787.85693359375 66.53890228271484 8023.00048828125 66.5434799194336 8564.51953125 66.55499267578125 6622.02880859375 66.55913543701172 5287.78369140625 66.57097625732422 5906.6142578125 66.5750503540039 6105.41845703125 69.666015625 5005.71142578125 70.005859375 4211.9150390625 70.96598815917969 10500.5849609375 74.96134948730469 4606.1630859375 80.2957992553711 3428.677490234375 80.68418884277344 4262.408203125 85.51668548583984 4569.11328125 85.52581787109375 12254.701171875 88.44294738769531 10907.3955078125 88.44898986816406 12576.359375 88.4681396484375 11723.0361328125 88.47399139404297 10917.017578125 88.48284912109375 11463.7578125 88.48877716064453 13320.552734375 88.50910949707031 8597.6015625 88.51644134521484 10058.62109375 88.5317611694336 8127.07568359375 88.54127502441406 13036.3671875 88.55178833007812 7503.9775390625 88.5656967163086 5990.22705078125 88.5708999633789 7557.51123046875 88.57626342773438 9107.994140625 88.58290100097656 6202.77392578125 88.59031677246094 4223.03125 88.59515380859375 6964.2177734375 88.60051727294922 5815.05419921875 88.61959075927734 4943.36181640625 88.62408447265625 5939.8994140625 88.63264465332031 4480.22314453125 88.99459838867188 6688.658203125 98.9872055053711 3666.642333984375 106.26760864257812 4035.7412109375 123.52592468261719 5717.125 123.55026245117188 8172.67626953125 123.55907440185547 11753.1318359375 123.57887268066406 9430.4052734375 123.58868408203125 7136.560546875 123.6190185546875 9394.146484375 123.6275863647461 4791.78125 123.63497161865234 7556.99609375 123.6431655883789 6290.84912109375 123.6581039428711 5663.69140625 123.6821060180664 6966.4765625 123.69181823730469 5788.6279296875 123.72197723388672 4732.37353515625 123.75900268554688 4119.0087890625 126.0928726196289 291043.21875 127.89309692382812 3581.835205078125 127.9025650024414 3360.413330078125 127.91098022460938 4569.013671875 127.91746520996094 4208.724609375 127.92166900634766 3903.26611328125 127.93777465820312 8810.00390625 127.94342041015625 5260.37939453125 127.95197296142578 8143.810546875 127.96002960205078 9559.21875 127.96772766113281 5605.81005859375 127.97390747070312 10661.9033203125 127.98185729980469 10750.556640625 127.98699188232422 9766.08203125 127.9947509765625 8885.7412109375 127.99903106689453 10203.705078125 128.00489807128906 11482.693359375 128.00930786132812 11279.3388671875 128.01675415039062 14903.9111328125 128.02056884765625 13452.185546875 128.02589416503906 16399.1484375 128.0350799560547 23576.55859375 128.043212890625 25389.33203125 128.04856872558594 29349.9453125 128.05621337890625 33028.6796875 128.0719757080078 5488968.5 128.09152221679688 35237.4765625 128.09945678710938 24646.267578125 128.1044464111328 24145.43359375 128.1123809814453 17063.5546875 128.1166229248047 15512.7744140625 128.1253662109375 13330.201171875 128.13084411621094 15882.5986328125 128.1399688720703 12345.23828125 128.14735412597656 8939.7314453125 128.15286254882812 11951.52734375 128.16091918945312 7858.220703125 128.1658172607422 9145.8994140625 128.17478942871094 8928.5390625 128.18301391601562 6565.90185546875 128.1881561279297 7005.62353515625 128.1954345703125 4963.0048828125 128.20143127441406 7287.1748046875 128.20957946777344 6610.36474609375 128.2193145751953 5688.01806640625 128.22726440429688 5075.92578125 128.2329559326172 3883.61376953125 154.82305908203125 3872.66650390625 168.87428283691406 4324.9853515625 170.08154296875 5624.533203125 180.8714599609375 3723.864501953125 184.5382080078125 5435.58447265625 184.5550079345703 11518.712890625 184.57476806640625 14247.533203125 184.59176635742188 5842.0087890625 184.62249755859375 8691.890625 184.64883422851562 10285.8837890625 184.66513061523438 8760.5810546875 184.6784210205078 4842.63623046875 184.70785522460938 9213.2958984375 184.77938842773438 11296.376953125 184.85855102539062 6561.45263671875 184.9220733642578 3942.931884765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675921 PEPMASS=341.171539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_acetylpiperidine_4_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_acetylpiperidine_4_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)N1CCC(CC1)C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=WFCLWJHOKCQYOQ-UHFFFAOYSA-N PUBMED=117255.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675921 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675921 SCANS=333 85.53569793701172 11143.966796875 88.40296173095703 5884.65478515625 88.41129302978516 5431.39404296875 88.42169189453125 7765.939453125 88.42877960205078 11015.1767578125 88.4368896484375 9333.28125 88.44117736816406 7825.66064453125 88.44979095458984 5284.73095703125 88.45331573486328 6409.35888671875 88.45803833007812 7185.81005859375 88.4639892578125 17235.74609375 88.46920776367188 5185.9765625 88.47847747802734 12015.857421875 88.48068237304688 11780.4052734375 88.4910888671875 9569.287109375 88.50550842285156 6663.9482421875 88.51344299316406 7613.298828125 88.5167236328125 5969.4443359375 88.52604675292969 8411.04296875 88.5340576171875 7582.44482421875 88.55016326904297 9474.7333984375 88.57444763183594 7544.55615234375 88.5825424194336 4730.0498046875 88.598388671875 4648.46044921875 88.63030242919922 3867.150634765625 88.99359893798828 4387.7177734375 103.41840362548828 4455.1767578125 113.63329315185547 4071.934814453125 122.47305297851562 5067.7939453125 123.50470733642578 6045.826171875 123.51502990722656 5449.5302734375 123.5429458618164 7378.2919921875 123.55343627929688 9772.8671875 123.5751953125 5912.67919921875 123.58211517333984 7632.56103515625 123.59497833251953 6404.32568359375 123.61495208740234 5828.685546875 123.63274383544922 5020.41552734375 123.64791107177734 6383.86865234375 123.6540298461914 7079.82470703125 128.0719451904297 32126.998046875 131.25746154785156 3720.979736328125 131.50318908691406 4537.59814453125 143.92462158203125 3455.464111328125 146.47525024414062 3745.31982421875 154.8158721923828 3960.4873046875 161.0865936279297 3805.813720703125 168.66416931152344 4478.08447265625 170.0823211669922 1117627.625 170.10667419433594 6177.55712890625 170.11358642578125 5477.83984375 171.2697296142578 6503.4609375 174.81968688964844 4264.16064453125 181.1706085205078 3819.298095703125 184.49688720703125 7774.2333984375 184.53994750976562 11384.7734375 184.56900024414062 10734.6767578125 184.59402465820312 8734.271484375 184.61199951171875 7620.0146484375 184.6292266845703 6520.81103515625 184.65518188476562 7870.52392578125 184.68722534179688 5753.4599609375 184.70010375976562 6659.04052734375 184.72853088378906 10399.0693359375 184.8000030517578 7630.74267578125 192.6311492919922 4534.384765625 192.65245056152344 3930.745361328125 192.65760803222656 3812.221435546875 201.1848602294922 7604.03662109375 208.23081970214844 5872.95263671875 258.7304382324219 3696.870361328125 263.5416259765625 7899.03369140625 270.15814208984375 4128.19921875 271.7105712890625 5562.70947265625 280.3011474609375 3737.35791015625 283.8639221191406 26066.68359375 304.982666015625 5616.7939453125 305.0889587402344 8520.95703125 305.136474609375 4652.07568359375 305.26141357421875 6219.73291015625 305.4150695800781 4321.0400390625 342.01348876953125 4818.39892578125 342.1004333496094 4010.23388671875 342.1451416015625 26624.478515625 344.215087890625 7902.68505859375 354.82525634765625 4056.50634765625 354.89569091796875 7407.8291015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675922 PEPMASS=170.082626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675922 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675922 SCANS=599 50.89746856689453 3101.987060546875 51.468971252441406 9285.935546875 51.47148132324219 9567.951171875 51.47624969482422 12936.583984375 51.4799690246582 21775.412109375 51.48188018798828 29655.951171875 51.48513412475586 16476.123046875 51.48691177368164 17917.62890625 51.489620208740234 29203.4453125 51.492095947265625 32885.68359375 51.495391845703125 25183.353515625 51.49959945678711 20020.95703125 51.50285720825195 25788.125 51.50574493408203 27545.806640625 51.51129150390625 35917.4140625 51.51474380493164 14222.3974609375 51.51702880859375 21074.994140625 51.52083969116211 15430.9619140625 51.52488327026367 34587.265625 51.52886199951172 11699.2880859375 51.53313064575195 11677.197265625 51.535987854003906 21354.50390625 51.539180755615234 10860.6572265625 51.540611267089844 13199.490234375 51.544044494628906 6947.068359375 51.54789733886719 24220.5625 51.55162811279297 8544.4560546875 51.55607986450195 10329.6005859375 51.55865478515625 25373.12890625 51.56632995605469 11192.35546875 51.56934356689453 20473.515625 51.576637268066406 10322.4873046875 51.580101013183594 15625.013671875 51.588748931884766 7502.931640625 51.59088134765625 15317.7333984375 51.59895706176758 7659.17138671875 51.60166549682617 9710.115234375 51.60936737060547 4354.720703125 51.6125602722168 5857.07666015625 51.619930267333984 3493.439208984375 51.62342834472656 6221.638671875 51.671897888183594 2961.173828125 51.68757247924805 3586.83251953125 51.86248016357422 3420.8603515625 52.064308166503906 4455.22607421875 52.06985092163086 6427.1240234375 53.12342834472656 3035.21826171875 58.38894271850586 3865.3642578125 60.860023498535156 3264.11181640625 62.49271774291992 4760.84033203125 65.90113067626953 4180.59228515625 66.02986145019531 3446.479736328125 66.07404327392578 4087.678955078125 66.10368347167969 5235.43115234375 66.11476135253906 6604.21142578125 66.11942291259766 12497.650390625 66.12406921386719 12535.591796875 66.1304931640625 11832.0478515625 66.13412475585938 22206.255859375 66.1398696899414 17253.380859375 66.14640045166016 9777.2783203125 66.15065002441406 10583.68359375 66.15696716308594 15689.2626953125 66.15911102294922 17980.021484375 66.1639633178711 15927.9111328125 66.16836547851562 6031.255859375 66.17047119140625 10435.9619140625 66.17636108398438 10993.1708984375 66.18238830566406 16819.119140625 66.18797302246094 8855.7138671875 66.19129943847656 8035.62890625 66.19432830810547 7149.09814453125 66.20050811767578 8477.05078125 66.20319366455078 10931.8564453125 66.2109603881836 9829.9306640625 66.21815490722656 10591.05078125 66.22705841064453 10493.8359375 66.23190307617188 8218.0517578125 66.24286651611328 7911.47021484375 66.24718475341797 5341.24267578125 66.25044250488281 4516.41748046875 66.25847625732422 7971.1796875 66.29098510742188 4151.49267578125 70.83656311035156 3429.365966796875 70.9657974243164 8944.884765625 74.96105194091797 3799.542724609375 74.98064422607422 5390.1708984375 80.45375061035156 4283.17138671875 80.73152160644531 3445.47314453125 81.73033905029297 3682.59375 85.53866577148438 4769.509765625 85.54232788085938 6131.3564453125 85.54827880859375 8317.408203125 85.55587005615234 4645.28564453125 88.01671600341797 5540.087890625 88.02139282226562 5153.54833984375 88.02428436279297 4838.30322265625 88.04093170166016 13501.9345703125 88.0456771850586 18619.3515625 88.05208587646484 8363.849609375 88.06009674072266 6136.1533203125 88.06927490234375 11448.8310546875 88.0765380859375 10621.767578125 88.08734130859375 6768.033203125 88.0931625366211 8793.1513671875 88.09669494628906 5262.28955078125 88.10234832763672 8783.736328125 88.10995483398438 7835.16943359375 88.11882781982422 6075.97998046875 88.12371826171875 7867.6943359375 88.1299819946289 6789.82763671875 88.14630126953125 9560.9658203125 88.15487670898438 7466.2568359375 88.16991424560547 4554.02880859375 88.17870330810547 6150.81298828125 88.1869125366211 4152.77392578125 88.19445037841797 5811.6923828125 88.20276641845703 7102.20751953125 88.21867370605469 4784.2099609375 88.22698974609375 4777.42333984375 93.77940368652344 4866.12060546875 96.35143280029297 3422.442626953125 97.55296325683594 3451.18017578125 100.21280670166016 4731.65771484375 106.12300109863281 4175.255859375 112.4208984375 3948.578125 114.05643463134766 165597.765625 122.93273162841797 4997.89990234375 122.96005249023438 9425.90234375 122.97224426269531 8700.1474609375 122.98323822021484 7319.5068359375 123.00106811523438 13074.7470703125 123.011474609375 11702.685546875 123.04071044921875 12614.5908203125 123.0531234741211 7920.787109375 123.05693054199219 7982.56982421875 123.06819152832031 4143.1005859375 123.09738159179688 7102.876953125 123.13935089111328 5390.91162109375 123.17643737792969 6380.529296875 124.58604431152344 3674.48681640625 128.07205200195312 62584.7265625 157.50303649902344 6355.865234375 164.85382080078125 3774.700927734375 166.75025939941406 3697.85498046875 173.0867462158203 4149.88525390625 183.66958618164062 8436.236328125 183.68832397460938 8404.6943359375 183.71063232421875 9098.396484375 183.73561096191406 10695.1630859375 183.74502563476562 6614.423828125 183.76568603515625 5053.361328125 183.78704833984375 8766.4697265625 183.80328369140625 9287.474609375 183.82728576660156 7666.91748046875 183.84832763671875 10198.650390625 183.8822784423828 9126.3359375 183.8997344970703 5667.2958984375 183.91954040527344 7189.42236328125 183.95489501953125 6124.8642578125 183.98069763183594 3372.7734375 183.99258422851562 4809.0048828125 184.99365234375 4195.7529296875 192.40773010253906 5351.52099609375 196.01751708984375 3981.99853515625 199.37828063964844 3678.676025390625 201.23776245117188 4405.8232421875 201.2683563232422 8010.5205078125 208.27806091308594 6413.26806640625 214.3831329345703 4749.75244140625 246.6563720703125 4235.744140625 263.605224609375 8639.18359375 264.5226745605469 4008.83740234375 267.91534423828125 4177.24755859375 271.3243713378906 9957.8828125 283.86346435546875 28858.533203125 303.6286315917969 4569.50146484375 303.74432373046875 7607.35546875 303.80767822265625 6593.82421875 303.9279479980469 7127.44091796875 342.01361083984375 4220.77734375 342.081787109375 4880.48779296875 342.16278076171875 12572.16015625 342.20989990234375 14041.3515625 344.29962158203125 10675.1611328125 349.9360656738281 6656.01953125 354.3838806152344 12185.60546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675923 PEPMASS=341.172028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675923 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675923 SCANS=469 80.47898864746094 4873.36376953125 82.58625030517578 4323.14697265625 84.29019927978516 3404.672607421875 85.55178833007812 13025.8798828125 87.99308013916016 8235.4970703125 87.99977111816406 9810.193359375 88.00717163085938 5140.15673828125 88.02104949951172 14879.89453125 88.03227233886719 7401.37060546875 88.04429626464844 15240.29296875 88.04900360107422 12967.40234375 88.06395721435547 6019.6611328125 88.06979370117188 12537.4892578125 88.08229064941406 5095.10546875 88.09673309326172 11429.5400390625 88.10603332519531 5067.63623046875 88.11245727539062 6783.3671875 88.11627960205078 5965.86767578125 88.12202453613281 9854.658203125 88.13105773925781 4535.947265625 88.13627624511719 6552.08740234375 88.1404037475586 3273.474365234375 88.1458969116211 5103.02197265625 88.17786407470703 7173.49560546875 89.02464294433594 5699.9462890625 96.1420669555664 3758.883056640625 112.64508819580078 3587.264404296875 114.05635070800781 58709.75 117.85160064697266 4396.85400390625 122.91852569580078 4848.2470703125 122.9298095703125 10667.9208984375 122.93930053710938 10794.2353515625 122.95651245117188 8220.697265625 122.96712493896484 11667.337890625 122.99835205078125 7612.9736328125 123.00862121582031 9684.373046875 123.02001190185547 4487.76708984375 123.06114959716797 4504.2861328125 123.0692367553711 3845.17333984375 123.09729766845703 6630.986328125 150.90989685058594 4074.5498046875 160.95828247070312 4487.43701171875 170.08250427246094 505655.875 179.80409240722656 4145.20458984375 183.6144561767578 7535.79150390625 183.6295623779297 10424.62109375 183.64932250976562 6790.07177734375 183.66455078125 9394.8095703125 183.68507385253906 7047.5595703125 183.6964874267578 6123.61572265625 183.7236328125 5305.1904296875 183.7389373779297 11344.392578125 183.75802612304688 9085.814453125 183.77513122558594 10882.2802734375 183.81121826171875 7398.7333984375 183.85147094726562 12915.638671875 183.92469787597656 6149.2578125 183.9943084716797 5373.0859375 185.8182373046875 4438.4814453125 192.30311584472656 4501.19189453125 200.30589294433594 5789.32568359375 201.26722717285156 6080.509765625 205.9350128173828 3822.162109375 211.7091522216797 3889.59130859375 220.49685668945312 3791.748291015625 225.0817108154297 4106.30712890625 235.4984588623047 3901.60546875 245.5317840576172 3747.911376953125 263.60205078125 8651.998046875 280.2008972167969 4738.84814453125 283.86260986328125 25131.705078125 303.4986572265625 6692.1767578125 303.53265380859375 6631.3173828125 303.6345520019531 5583.32861328125 303.6872863769531 7428.73876953125 303.81304931640625 4902.34619140625 342.2084655761719 28991.8515625 344.2955017089844 7754.62646484375 349.4961853027344 4103.22900390625 349.9454040527344 5709.5546875 354.3330383300781 6438.68408203125 354.422119140625 6056.734375 354.49169921875 4045.9599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675924 PEPMASS=170.082687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675924 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675924 SCANS=459 51.20326232910156 3359.01318359375 51.562286376953125 8134.3037109375 51.56487274169922 8416.005859375 51.568016052246094 6719.11376953125 51.5703239440918 5697.2099609375 51.573204040527344 14968.2255859375 51.575347900390625 18925.73828125 51.57894515991211 9778.70703125 51.580955505371094 8857.5732421875 51.585025787353516 36597.421875 51.58984375 20903.630859375 51.59340286254883 10195.8447265625 51.595645904541016 44682.59375 51.600406646728516 35957.52734375 51.60435104370117 28394.30859375 51.61029052734375 21933.775390625 51.613189697265625 31155.685546875 51.61680221557617 26048.228515625 51.61957931518555 14140.970703125 51.62165069580078 5788.79052734375 51.625518798828125 16199.1005859375 51.628074645996094 17988.16796875 51.63593673706055 30248.421875 51.63889694213867 14019.826171875 51.641204833984375 14297.669921875 51.644432067871094 11902.48828125 51.6464729309082 23279.255859375 51.649497985839844 3499.273681640625 51.652488708496094 17716.1640625 51.65510940551758 14035.689453125 51.65720748901367 10382.92578125 51.658634185791016 5810.28271484375 51.6633186340332 16705.59765625 51.66587448120117 14385.703125 51.66796112060547 6993.5 51.67422866821289 14437.515625 51.67668914794922 11304.5625 51.68045425415039 5146.93310546875 51.682289123535156 3787.335693359375 51.685089111328125 9831.966796875 51.687835693359375 10529.2373046875 51.69573211669922 8272.130859375 51.698524475097656 8256.86328125 51.70649719238281 6711.69775390625 51.709571838378906 7146.67333984375 52.08071517944336 4983.86865234375 53.61728286743164 3467.803955078125 54.18995666503906 3004.95703125 57.712554931640625 3874.4287109375 62.724334716796875 3546.7060546875 62.77908706665039 3663.129638671875 62.8098030090332 5722.35888671875 64.65202331542969 4363.70361328125 66.23503112792969 4868.916015625 66.23894500732422 8898.7978515625 66.24713897705078 6208.16357421875 66.25145721435547 10079.1455078125 66.25469207763672 17930.923828125 66.26010131835938 4546.5556640625 66.26227569580078 7009.4482421875 66.26484680175781 6455.87158203125 66.26852416992188 19524.349609375 66.27140045166016 27418.357421875 66.27528381347656 9721.5126953125 66.2783203125 5636.52783203125 66.28076171875 12750.55859375 66.29010009765625 21964.021484375 66.29393768310547 11859.177734375 66.2997055053711 16531.73046875 66.31137084960938 12426.2685546875 66.31541442871094 12620.9609375 66.32164764404297 8081.8369140625 66.32681274414062 15644.2841796875 66.33562469482422 11514.7802734375 66.34272766113281 12103.3125 66.35120391845703 12735.9755859375 66.35588073730469 4549.38525390625 66.35905456542969 7925.498046875 66.36712646484375 11142.1630859375 66.37568664550781 5453.50048828125 66.3827133178711 8974.017578125 66.39879608154297 5459.83056640625 69.15423583984375 3998.914306640625 70.96574401855469 11664.533203125 74.96918487548828 4763.201171875 80.54878234863281 4042.69873046875 80.6950454711914 6080.23828125 84.6344985961914 3833.470458984375 85.53292846679688 7238.5 85.53952026367188 10341.5849609375 85.55451965332031 4034.51513671875 88.20044708251953 9883.9951171875 88.20549011230469 8951.8642578125 88.21216583251953 5929.65625 88.22596740722656 23334.09765625 88.23058319091797 7423.65966796875 88.23466491699219 5114.125 88.24298095703125 11193.2314453125 88.24937438964844 10370.0703125 88.25463104248047 14125.3662109375 88.26309204101562 7639.228515625 88.26990509033203 11160.591796875 88.28004455566406 6565.142578125 88.28231811523438 6748.77490234375 88.28759002685547 7847.8037109375 88.29332733154297 7142.162109375 88.29988861083984 4903.5712890625 88.30377197265625 9193.61328125 88.30815887451172 5901.69970703125 88.31258392333984 8020.4443359375 88.32504272460938 6014.7529296875 88.3368148803711 7979.9443359375 88.34886169433594 8845.037109375 88.36123657226562 6195.55615234375 88.37200927734375 6452.421875 88.39723205566406 4959.0986328125 89.03125762939453 5490.837890625 114.05646514892578 489079.75 118.2277603149414 3444.474609375 122.21619415283203 4266.17041015625 123.18115234375 5168.0546875 123.21717071533203 10908.3564453125 123.23040771484375 3475.852783203125 123.24317932128906 10989.513671875 123.25403594970703 8537.08984375 123.28550720214844 9081.431640625 123.30376434326172 11721.74609375 123.32042694091797 6712.50927734375 123.3317642211914 3843.301513671875 123.34693145751953 5862.685546875 123.35995483398438 9154.9052734375 123.39981842041016 5760.4345703125 123.43917846679688 5654.4609375 128.0720672607422 49075.0859375 144.37060546875 3539.22265625 157.54257202148438 4348.9716796875 171.46839904785156 5085.412109375 184.0355224609375 5643.64013671875 184.05421447753906 14141.6298828125 184.07595825195312 7347.39306640625 184.0925750732422 11141.005859375 184.12435913085938 7774.03857421875 184.150390625 11099.2138671875 184.16482543945312 7748.2646484375 184.20343017578125 11831.47265625 184.23373413085938 8649.3330078125 184.24864196777344 4597.9697265625 184.28025817871094 9454.0693359375 184.30377197265625 8534.568359375 184.3213348388672 5254.72119140625 184.35435485839844 5223.23974609375 184.37673950195312 3985.00341796875 184.42681884765625 4518.48046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675925 PEPMASS=341.172302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675925 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675925 SCANS=467 80.55225372314453 4887.060546875 85.53389739990234 6311.7578125 85.54717254638672 12407.2255859375 86.07121276855469 3223.163818359375 86.07510375976562 4833.59814453125 88.19319152832031 6156.4716796875 88.20643615722656 3367.401123046875 88.2111587524414 7766.70849609375 88.21663665771484 10330.4716796875 88.23279571533203 13025.2373046875 88.2401351928711 22262.130859375 88.25064086914062 11522.84375 88.26069641113281 7304.13525390625 88.26652526855469 11030.6533203125 88.2801742553711 9027.595703125 88.28746032714844 7721.6767578125 88.29872131347656 6592.08349609375 88.30657958984375 3757.300537109375 88.31031036376953 8834.9228515625 88.3164291381836 6408.04345703125 88.32382202148438 9934.828125 88.33010864257812 5135.4296875 88.34044647216797 6446.30322265625 88.347412109375 10460.736328125 88.36422729492188 6324.95947265625 88.37173461914062 7530.08837890625 88.37804412841797 3745.592529296875 89.03187561035156 5342.61083984375 107.40621185302734 4165.498046875 114.05648803710938 13798.75390625 120.05052185058594 3623.29248046875 123.19807434082031 6166.0673828125 123.23615264892578 14926.318359375 123.25418853759766 5625.8994140625 123.27665710449219 10320.1533203125 123.28903198242188 7533.7587890625 123.31287384033203 6478.701171875 123.322021484375 5623.2197265625 123.33393859863281 6662.20263671875 123.35050964355469 5283.5751953125 123.36363983154297 6544.19921875 123.37256622314453 6705.31787109375 123.40185546875 6880.58984375 123.41480255126953 4868.6533203125 133.2733612060547 3634.979736328125 156.3577880859375 3847.330810546875 167.90896606445312 3836.871826171875 168.70709228515625 5106.8173828125 170.08267211914062 206634.375 184.07823181152344 11973.236328125 184.088623046875 12306.2841796875 184.1079864501953 6372.41943359375 184.12208557128906 7071.76806640625 184.13673400878906 9313.5107421875 184.14907836914062 11698.6044921875 184.17567443847656 7500.44287109375 184.1919708251953 7494.40087890625 184.2117919921875 4901.88525390625 184.23399353027344 11738.2314453125 184.25914001464844 5153.72412109375 184.28207397460938 4410.16845703125 184.3065643310547 9441.7353515625 190.86148071289062 3790.0986328125 190.95606994628906 4977.60107421875 190.98959350585938 6837.54248046875 191.02186584472656 6383.1669921875 191.04998779296875 12615.853515625 191.11172485351562 50701.19921875 191.17526245117188 10029.9599609375 191.19602966308594 6204.234375 191.2134552001953 6840.67431640625 191.24349975585938 3876.872802734375 191.27366638183594 4519.09228515625 191.290283203125 5069.90771484375 191.32371520996094 4122.3916015625 191.39353942871094 3905.449951171875 192.443115234375 6809.9482421875 200.3203125 7384.33984375 201.26605224609375 7662.81787109375 261.81475830078125 4360.53759765625 263.6061096191406 7750.69091796875 271.3729248046875 8831.6142578125 271.4227600097656 5727.81591796875 283.8630065917969 27816.53515625 284.4450988769531 3942.754150390625 300.9373779296875 4316.8916015625 304.25506591796875 6003.52490234375 304.274169921875 5373.68603515625 304.3650817871094 5151.57080078125 304.4088134765625 6914.99365234375 304.48931884765625 4568.12890625 304.51971435546875 4630.08349609375 308.7643127441406 4665.66552734375 342.1994934082031 21863.142578125 344.2615966796875 4248.71484375 344.3020324707031 7787.1806640625 350.3478088378906 4336.72216796875 354.44366455078125 15519.8896484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675926 PEPMASS=170.082733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675926 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675926 SCANS=485 50.18097686767578 3421.16259765625 51.47540283203125 5164.01416015625 51.47867202758789 5228.703125 51.48127746582031 9217.7021484375 51.48358917236328 11683.705078125 51.48603057861328 14058.4326171875 51.488319396972656 5039.73828125 51.49006271362305 11714.6591796875 51.49368667602539 24266.353515625 51.49671173095703 23686.85546875 51.5008544921875 27107.87109375 51.50415802001953 37993.22265625 51.507022857666016 15161.74609375 51.50912094116211 31801.3046875 51.51144790649414 19522.24609375 51.51654815673828 31172.505859375 51.519405364990234 28374.44140625 51.522705078125 12830.79296875 51.525203704833984 33221.921875 51.52842712402344 8441.4453125 51.531307220458984 20393.84375 51.5340461730957 28414.029296875 51.5382194519043 26150.1640625 51.541534423828125 8610.46875 51.544708251953125 15348.9091796875 51.54890823364258 23302.5703125 51.5526237487793 14472.9833984375 51.55671310424805 10680.6875 51.56013107299805 10833.9189453125 51.562889099121094 16026.9296875 51.56700134277344 13126.8212890625 51.56913375854492 10104.19140625 51.57093811035156 9041.1572265625 51.57332992553711 15103.7890625 51.57794952392578 16664.27734375 51.5798454284668 6581.70361328125 51.58390808105469 16118.373046875 51.588714599609375 12460.1943359375 51.59282684326172 5401.2919921875 51.59484100341797 14261.224609375 51.599544525146484 11804.232421875 51.6054801940918 9711.7314453125 51.610313415527344 6972.146484375 51.612213134765625 3905.459228515625 51.61467742919922 4156.25 51.61643600463867 6035.07080078125 51.62110900878906 5406.837890625 51.63768768310547 4580.134765625 55.69294738769531 3367.572021484375 58.360191345214844 5399.4912109375 58.37284851074219 4348.8994140625 62.536041259765625 4242.705078125 62.58577346801758 4225.9609375 62.6079216003418 5600.28515625 62.69806671142578 4100.74609375 62.715431213378906 3863.319580078125 65.00546264648438 3600.443603515625 66.1266098022461 5547.9228515625 66.1353530883789 8806.375 66.13898468017578 11347.986328125 66.14234924316406 12190.1806640625 66.14952850341797 21352.923828125 66.15363311767578 19659.25 66.1573715209961 17144.5234375 66.16344451904297 10156.5625 66.16529846191406 11353.3935546875 66.16900634765625 19216.75390625 66.17273712158203 17049.46875 66.17584991455078 7275.3203125 66.18043518066406 12061.7041015625 66.18526458740234 11990.732421875 66.19084930419922 13401.333984375 66.19331359863281 16164.4765625 66.19866180419922 13992.5390625 66.20443725585938 12516.9775390625 66.20861053466797 5134.02392578125 66.21520233154297 5385.708984375 66.22064971923828 11836.5185546875 66.2260513305664 9459.7255859375 66.23163604736328 7113.9619140625 66.2372055053711 10168.1396484375 66.24172973632812 9022.396484375 66.24475860595703 4856.58984375 66.24717712402344 5947.39453125 66.25312042236328 6850.25830078125 66.25738525390625 6188.71142578125 66.26881408691406 6082.43310546875 66.27296447753906 6774.27294921875 66.28842163085938 4713.61376953125 66.2996597290039 5907.978515625 66.31649017333984 3914.2314453125 67.39128875732422 3719.5244140625 68.05408477783203 4581.177734375 70.96565246582031 11749.412109375 74.36660766601562 3975.4453125 74.99008178710938 4310.45458984375 80.25004577636719 4024.630615234375 85.54822540283203 15510.5771484375 86.65137481689453 3400.875244140625 88.05073547363281 7310.462890625 88.05730438232422 7113.37841796875 88.0607681274414 7575.1025390625 88.0669937133789 14687.3603515625 88.07331085205078 12981.482421875 88.08052825927734 13609.7099609375 88.09196472167969 18437.546875 88.09769439697266 3596.717041015625 88.1016845703125 8543.443359375 88.10858917236328 5316.05322265625 88.11764526367188 8772.4609375 88.12800598144531 9932.09765625 88.14559936523438 9047.685546875 88.1506576538086 7286.02685546875 88.1635971069336 3584.535400390625 88.17235565185547 14436.5380859375 88.18734741210938 4692.18505859375 88.1965560913086 9530.6240234375 88.20331573486328 5552.69677734375 88.22065734863281 6716.3974609375 88.2358169555664 4913.41552734375 89.00386810302734 3544.086181640625 96.14073181152344 3554.644287109375 101.979736328125 3207.940673828125 113.82170104980469 3592.114013671875 113.85588836669922 4089.038330078125 113.85859680175781 3891.8525390625 113.9072265625 4034.854736328125 113.92183685302734 7164.83642578125 113.92460632324219 5501.8193359375 113.92875671386719 5073.3115234375 113.93257141113281 5616.52490234375 113.93727111816406 8037.150390625 113.94408416748047 9158.400390625 113.95068359375 6128.9501953125 113.95516204833984 8288.263671875 113.96227264404297 8877.5341796875 113.96620178222656 9116.9580078125 113.97249603271484 7547.12890625 113.97702026367188 10941.169921875 113.9800033569336 9060.8466796875 113.98434448242188 10626.8515625 113.98746490478516 10182.591796875 113.99156951904297 11450.478515625 113.99577331542969 12518.0859375 114.00232696533203 13151.4619140625 114.00650024414062 16484.24609375 114.01019287109375 14791.96484375 114.01304626464844 15985.638671875 114.01748657226562 21539.564453125 114.02059173583984 19213.62109375 114.02474212646484 24428.99609375 114.02882385253906 29548.486328125 114.03556823730469 33446.99609375 114.03974151611328 43590.1484375 114.05655670166016 6505216.0 114.07186126708984 29238.04296875 114.07620239257812 37016.3125 114.07970428466797 31414.8046875 114.08686828613281 24207.251953125 114.09107208251953 25605.603515625 114.09835052490234 21288.755859375 114.10555267333984 16110.0126953125 114.10926818847656 15451.7412109375 114.1160659790039 11789.5625 114.12030792236328 11720.6650390625 114.12770080566406 10622.39453125 114.13119506835938 9601.3017578125 114.13472747802734 8808.0400390625 114.13853454589844 8802.3251953125 114.14285278320312 9862.509765625 114.14973449707031 8519.9521484375 114.15348815917969 7770.72802734375 114.1568603515625 6867.978515625 114.16105651855469 7687.109375 114.1656494140625 7256.59228515625 114.17224884033203 8662.98828125 114.18243408203125 4689.19091796875 114.18724822998047 5342.8916015625 114.19832611083984 6511.3544921875 114.23503112792969 5101.30810546875 114.2393798828125 4402.4521484375 122.97313690185547 5113.35205078125 122.98780059814453 7082.01025390625 122.99706268310547 8125.08349609375 123.01118469238281 9849.23828125 123.0234146118164 7594.31494140625 123.03048706054688 11277.8984375 123.0372314453125 8902.1337890625 123.04589080810547 7020.52197265625 123.05990600585938 7632.2880859375 123.0738754272461 11069.826171875 123.08929443359375 9356.79296875 123.11408996582031 5566.9814453125 123.12429809570312 6818.1376953125 123.1612777709961 8848.123046875 128.07232666015625 36727.7421875 134.74314880371094 3610.7470703125 157.6868896484375 4498.82763671875 168.377685546875 4864.66162109375 179.434326171875 4159.56005859375 183.71176147460938 7575.39697265625 183.7269744873047 5694.36767578125 183.7519073486328 9860.6865234375 183.7837677001953 13481.0400390625 183.82493591308594 8656.2353515625 183.87908935546875 10340.2353515625 183.9114990234375 7260.16943359375 183.92697143554688 6419.1455078125 183.94541931152344 5395.9072265625 183.95648193359375 4403.23876953125 183.98355102539062 4530.78515625 183.99952697753906 11979.6630859375 184.06007385253906 3637.6962890625 184.072021484375 5739.556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006675927 PEPMASS=341.172363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675927 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675927 SCANS=467 80.48536682128906 4467.1796875 80.54850769042969 5214.87841796875 80.5683364868164 3656.29541015625 85.54166412353516 4430.994140625 85.556884765625 14925.1142578125 85.5701904296875 4268.32763671875 86.07843780517578 4888.03955078125 88.05638885498047 4759.103515625 88.06358337402344 11236.8486328125 88.06932067871094 11963.927734375 88.0797119140625 10672.3759765625 88.08857727050781 13719.2470703125 88.10230255126953 12298.0966796875 88.10892486572266 12963.2119140625 88.12236785888672 8380.40625 88.1289291381836 8159.68896484375 88.13406372070312 5557.3125 88.14307403564453 9020.8203125 88.14818572998047 6727.98388671875 88.15778350830078 10854.125 88.16344451904297 5100.15283203125 88.1720199584961 6120.046875 88.18260192871094 8451.5634765625 88.19535064697266 6025.14892578125 88.20762634277344 6863.26953125 88.21945190429688 5452.46875 88.22992706298828 5859.40576171875 88.25498962402344 5018.44677734375 88.7227554321289 4079.1767578125 107.12625122070312 3899.203857421875 112.99652099609375 3870.47607421875 114.05654907226562 50000.20703125 122.99192810058594 6317.84814453125 122.99896240234375 3995.398193359375 123.00765991210938 6476.6728515625 123.02216339111328 7749.10302734375 123.03123474121094 12419.4130859375 123.04782104492188 11288.1357421875 123.0766372680664 9654.5224609375 123.0910415649414 7592.9150390625 123.1074447631836 9227.5234375 123.13754272460938 8283.697265625 123.1472396850586 7150.92333984375 141.47976684570312 4477.5986328125 170.08274841308594 413617.8125 183.77188110351562 11837.0634765625 183.78207397460938 12918.0859375 183.7996826171875 8498.001953125 183.81292724609375 5773.97216796875 183.82354736328125 5544.7255859375 183.85292053222656 12506.376953125 183.8671417236328 6198.34375 183.90884399414062 12017.419921875 183.92657470703125 5077.95361328125 183.9483184814453 7500.07421875 183.98031616210938 11126.9365234375 184.0492706298828 6314.04052734375 195.9700164794922 3502.083984375 200.31602478027344 7634.10595703125 201.27317810058594 7595.92578125 208.2871856689453 5672.220703125 218.93682861328125 5034.78369140625 263.6131896972656 4841.34619140625 263.80157470703125 4545.658203125 270.710693359375 4495.2392578125 271.3572998046875 6290.96337890625 271.382080078125 4821.818359375 280.9096984863281 4252.1875 283.8638000488281 26554.18359375 301.0542907714844 4056.609130859375 303.7400207519531 4949.115234375 303.7638854980469 4774.11962890625 304.0772705078125 4996.5341796875 342.2243957519531 24315.86328125 342.2752685546875 6101.15576171875 342.32342529296875 4210.23974609375 344.31268310546875 7280.041015625 354.39141845703125 4530.3720703125 354.4253234863281 9635.0439453125 354.4619140625 6847.380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006675928 PEPMASS=170.082413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675928 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675928 SCANS=429 50.05499267578125 3418.383056640625 51.508827209472656 4588.0419921875 51.510623931884766 6947.10595703125 51.51284408569336 13972.63671875 51.51586151123047 5502.365234375 51.51747512817383 4294.13037109375 51.5217399597168 25737.796875 51.523338317871094 29953.916015625 51.52613830566406 14720.501953125 51.528160095214844 7241.06982421875 51.5334358215332 38254.41015625 51.53779602050781 8246.953125 51.541168212890625 20908.42578125 51.5443229675293 13788.62109375 51.54754638671875 37619.2734375 51.55271530151367 28448.755859375 51.556243896484375 12922.86328125 51.55739212036133 11694.416015625 51.560035705566406 21328.837890625 51.56251525878906 34395.4375 51.564964294433594 10504.529296875 51.56686782836914 17379.298828125 51.570770263671875 20343.7421875 51.575504302978516 12200.9306640625 51.57759094238281 17067.359375 51.58148956298828 21552.935546875 51.584232330322266 14922.103515625 51.58953094482422 17853.6015625 51.59220504760742 12308.7158203125 51.59491729736328 7268.73583984375 51.600189208984375 21164.80078125 51.60378646850586 9735.37890625 51.6067008972168 4743.50390625 51.611083984375 18410.798828125 51.61456298828125 7138.23779296875 51.61651611328125 4556.1953125 51.618099212646484 3157.320556640625 51.62191390991211 15778.1328125 51.62564468383789 7158.783203125 51.62913131713867 4509.47021484375 51.63277816772461 12032.1708984375 51.636531829833984 5792.81494140625 51.64434051513672 8570.39453125 51.655338287353516 4656.02099609375 51.66456604003906 4569.1494140625 51.666343688964844 4211.517578125 52.07246017456055 4564.3203125 57.72578048706055 3279.8134765625 58.37916564941406 3823.50146484375 60.07160949707031 3859.18701171875 60.59587860107422 3304.10302734375 60.73093795776367 3876.90966796875 62.6416015625 3913.308837890625 62.70671081542969 3774.385009765625 63.23485565185547 4371.81689453125 66.15777587890625 4958.9765625 66.16068267822266 5850.12451171875 66.16744232177734 5290.76953125 66.17213439941406 14131.0068359375 66.17643737792969 11944.4384765625 66.18122863769531 8079.11669921875 66.1876220703125 24685.654296875 66.19952392578125 9453.1689453125 66.203857421875 18160.314453125 66.21143341064453 19810.28125 66.21709442138672 15413.6640625 66.22315216064453 13024.099609375 66.22938537597656 11128.1640625 66.23283386230469 16488.74609375 66.23609161376953 9286.712890625 66.24181365966797 15660.0771484375 66.24867248535156 6927.62353515625 66.25315856933594 7428.0224609375 66.25756072998047 17692.181640625 66.26531982421875 5828.9580078125 66.26873016357422 7008.93505859375 66.27306365966797 9837.9814453125 66.28536224365234 6708.3193359375 66.28863525390625 5520.75830078125 66.29166412353516 4017.78076171875 66.2993392944336 6861.10107421875 66.30491638183594 3408.282470703125 66.31124114990234 5239.8310546875 66.31619262695312 6888.9814453125 66.32662963867188 5931.91015625 69.66638946533203 4227.439453125 70.96563720703125 9637.40625 77.88548278808594 3573.076416015625 85.52783966064453 3867.387939453125 85.53410339355469 6240.650390625 85.54058074951172 13905.947265625 88.09468078613281 5721.7392578125 88.10101318359375 7731.3046875 88.1118392944336 11043.2744140625 88.11763000488281 15416.2490234375 88.13111877441406 10649.427734375 88.1372299194336 11342.560546875 88.1493148803711 14626.9189453125 88.15669250488281 8573.130859375 88.16546630859375 8668.3515625 88.17491149902344 8199.8681640625 88.18169403076172 10618.5986328125 88.19564819335938 10663.3203125 88.21969604492188 9214.5791015625 88.22327423095703 5825.97265625 88.22822570800781 4344.35205078125 88.24309539794922 8880.759765625 88.2484130859375 6851.14599609375 88.25469970703125 6558.02978515625 88.29109191894531 4685.27783203125 89.01828002929688 5052.53662109375 93.31163024902344 4017.0986328125 94.41267395019531 3459.22607421875 113.5881576538086 4574.96337890625 113.70531463623047 6103.078125 113.70841979980469 3849.19482421875 113.72370147705078 6171.57568359375 113.73828887939453 6615.291015625 113.74108123779297 4274.1298828125 113.75289916992188 7007.0810546875 113.75631713867188 5654.65576171875 113.7596664428711 4711.52099609375 113.78608703613281 8950.712890625 113.79299926757812 5761.41064453125 113.79679870605469 6443.6474609375 113.79953002929688 4760.24951171875 113.80416870117188 8195.7685546875 113.8080062866211 8105.14013671875 113.81523895263672 7901.9638671875 113.81877136230469 7666.7900390625 113.82245635986328 8093.91357421875 113.82560729980469 6852.97802734375 113.82946014404297 6255.8330078125 113.83349609375 8105.58251953125 113.83699035644531 7278.32177734375 113.84069061279297 7740.7177734375 113.84413146972656 7123.8134765625 113.848388671875 10687.7333984375 113.85531616210938 7804.388671875 113.85897064208984 8141.1689453125 113.86296844482422 10198.6884765625 113.8663330078125 9197.1611328125 113.86963653564453 7836.27001953125 113.87406921386719 11911.845703125 113.87700653076172 9230.2763671875 113.88114929199219 9746.298828125 113.8847885131836 9959.7275390625 113.88825225830078 9906.6943359375 113.89224243164062 12255.1953125 113.89604949951172 12707.1904296875 113.90342712402344 13979.83203125 113.90663146972656 11431.4912109375 113.9103775024414 11700.0869140625 113.91423797607422 13195.7470703125 113.91806030273438 13795.9365234375 113.92084503173828 11009.2724609375 113.9251480102539 12311.9775390625 113.92877197265625 12950.3662109375 113.93267059326172 16513.26953125 113.93647003173828 17325.837890625 113.94369506835938 16783.357421875 113.94738006591797 17532.271484375 113.95047760009766 14635.7451171875 113.95484161376953 22558.9375 113.95812225341797 18343.3125 113.96214294433594 19629.896484375 113.96493530273438 16756.19140625 113.9696044921875 26333.51171875 113.97307586669922 24133.990234375 113.97642517089844 22612.25390625 113.98028564453125 22506.05859375 113.98409271240234 25166.642578125 113.9876480102539 25629.708984375 113.99154663085938 30468.4609375 113.99483489990234 27437.1015625 113.99891662597656 37306.68359375 114.00262451171875 36983.58203125 114.00588989257812 32187.091796875 114.00935363769531 32589.919921875 114.01372528076172 50166.82421875 114.01708984375 45380.98046875 114.02088928222656 50452.7421875 114.02459716796875 54953.9140625 114.02811431884766 58666.65234375 114.0319595336914 71110.2421875 114.03580474853516 84958.1875 114.03874969482422 70685.9765625 114.04267883300781 72305.875 114.05641174316406 14029954.0 114.06903839111328 76291.5 114.07255554199219 93000.1484375 114.07540130615234 70100.140625 114.07963562011719 69577.125 114.08348846435547 71502.4296875 114.0869140625 57234.3203125 114.09054565429688 50221.34765625 114.09452819824219 50854.34765625 114.09761047363281 39137.37109375 114.10205841064453 50598.68359375 114.1052017211914 36709.453125 114.10884094238281 31376.6953125 114.11272430419922 30370.69921875 114.1165542602539 31287.169921875 114.12025451660156 30717.232421875 114.1240463256836 29769.244140625 114.12702178955078 23008.5625 114.13153839111328 29004.828125 114.1390151977539 27565.40625 114.14636993408203 25961.337890625 114.15361022949219 20717.111328125 114.15672302246094 16143.33984375 114.16085815429688 18893.060546875 114.16448211669922 17258.90234375 114.16796112060547 15112.0439453125 114.17192077636719 16279.28515625 114.17550659179688 14986.5556640625 114.17914581298828 14214.4716796875 114.18283081054688 14068.6650390625 114.18675231933594 15855.953125 114.1903305053711 13774.0771484375 114.19344329833984 11245.9794921875 114.19771575927734 13039.0234375 114.20161437988281 14109.9755859375 114.20870971679688 11244.28515625 114.21249389648438 11720.6748046875 114.21630096435547 11470.6513671875 114.22359466552734 11684.671875 114.22752380371094 12994.9658203125 114.23460388183594 9129.13671875 114.23793029785156 8274.548828125 114.2421875 11697.904296875 114.24562072753906 9704.580078125 114.24928283691406 8537.8759765625 114.25259399414062 7210.6513671875 114.25664520263672 8597.6044921875 114.26082611083984 10814.6904296875 114.26798248291016 8958.9638671875 114.27153778076172 8430.3818359375 114.27505493164062 7459.58447265625 114.27900695800781 8351.5166015625 114.28263854980469 7550.62548828125 114.28534698486328 5801.552734375 114.28961944580078 5778.1708984375 114.29387664794922 8528.287109375 114.2972640991211 6883.5751953125 114.30133056640625 7292.05126953125 114.3088150024414 9013.640625 114.31594848632812 6632.72900390625 114.31954956054688 6190.443359375 114.3229751586914 5794.61279296875 114.3272705078125 8174.0634765625 114.33465576171875 7734.7939453125 114.34565734863281 7738.47802734375 114.34925842285156 5900.45947265625 114.35671997070312 6649.91357421875 114.35977935791016 4580.10400390625 114.38259887695312 6160.19287109375 114.38633728027344 4599.6611328125 123.06111907958984 6060.5869140625 123.06830596923828 9471.0537109375 123.08284759521484 8368.85546875 123.10176849365234 11226.0673828125 123.11438751220703 6897.31298828125 123.12535858154297 5818.564453125 123.154541015625 12612.287109375 123.16706848144531 5626.9140625 123.1957015991211 8959.8369140625 123.21711730957031 4992.83447265625 123.23727416992188 6647.525390625 123.27603912353516 4299.43994140625 126.09296417236328 9255.6171875 128.07192993164062 37275.09765625 151.36654663085938 4052.873046875 157.391845703125 5026.51904296875 165.97549438476562 3653.342529296875 169.97923278808594 7488.810546875 170.00685119628906 6962.87353515625 170.01324462890625 8978.400390625 170.01998901367188 9723.3662109375 170.0272216796875 9965.33203125 170.03302001953125 14005.0224609375 170.04026794433594 12909.3935546875 170.04672241210938 14959.8271484375 170.0532989501953 15507.5166015625 170.0605926513672 8797.0009765625 170.0826416015625 2706347.75 170.1071319580078 15512.3505859375 170.113525390625 16493.41015625 170.12071228027344 12726.650390625 170.1271514892578 12275.177734375 170.1337432861328 12078.453125 170.14048767089844 11156.8115234375 170.14697265625 10967.6640625 170.16671752929688 9528.75390625 170.17457580566406 6524.94140625 170.1803436279297 7610.6904296875 171.08641052246094 7192.697265625 182.14065551757812 4966.29296875 182.37606811523438 3917.23388671875 183.81605529785156 9525.880859375 183.83413696289062 4081.296630859375 183.8555450439453 7238.18994140625 183.88739013671875 14932.6015625 183.9406280517578 8276.7685546875 183.95252990722656 8350.1884765625 183.9770965576172 9276.13671875 183.998779296875 10320.068359375 184.05130004882812 9962.9892578125 184.069091796875 7103.8046875 184.09176635742188 8466.2861328125 184.12484741210938 6312.1220703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675929 PEPMASS=341.171692 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675929 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675929 SCANS=424 85.52580261230469 3817.89453125 85.53295135498047 14940.9482421875 87.00239562988281 4232.0185546875 88.11561584472656 10590.25 88.1216812133789 10153.7109375 88.1270751953125 5660.08642578125 88.13833618164062 18152.505859375 88.14561462402344 13932.1240234375 88.15315246582031 10963.2080078125 88.15540313720703 10115.4697265625 88.16181182861328 8988.09375 88.16776275634766 8174.8388671875 88.17762756347656 12357.125 88.18152618408203 8211.173828125 88.19164276123047 10848.068359375 88.2012939453125 6436.734375 88.21138000488281 5472.44873046875 88.21578979492188 7961.63525390625 88.23040008544922 7854.90625 88.23538970947266 8831.6611328125 88.23938751220703 4824.890625 88.2460708618164 4341.630859375 88.25435638427734 5289.68408203125 88.25955963134766 9079.703125 88.27877807617188 5918.56396484375 88.28455352783203 6468.11767578125 88.3026351928711 4492.103515625 88.33112335205078 4741.1865234375 88.34058380126953 4759.4443359375 93.82073974609375 4173.59375 107.34028625488281 4064.634521484375 114.05622100830078 65529.06640625 116.70734405517578 3641.39453125 122.20181274414062 3919.050537109375 123.09062957763672 8268.12109375 123.1041488647461 12804.107421875 123.12220764160156 8253.6279296875 123.14728546142578 7557.6416015625 123.15691375732422 8449.296875 123.18024444580078 11422.029296875 123.20390319824219 9925.04296875 123.21881103515625 4119.42236328125 139.4201202392578 4277.82373046875 157.52676391601562 4904.263671875 167.6299285888672 3929.100830078125 170.08230590820312 765429.375 173.65908813476562 3380.5146484375 180.96954345703125 3633.36376953125 183.82431030273438 5363.84912109375 183.85069274902344 4898.248046875 183.8719024658203 9479.79296875 183.8797607421875 10009.169921875 183.94105529785156 5558.0078125 183.95631408691406 12257.8681640625 183.97549438476562 5358.47119140625 183.98886108398438 3445.593017578125 184.0137481689453 9599.0947265625 184.0358123779297 7707.2119140625 184.0601348876953 11193.6708984375 184.08547973632812 7261.12255859375 184.110107421875 7883.18798828125 184.1337432861328 6362.87548828125 184.15887451171875 7135.79443359375 184.1841583251953 3909.616943359375 184.22879028320312 3759.05615234375 186.93255615234375 4521.7548828125 192.4333953857422 6083.99951171875 196.49539184570312 4157.95458984375 200.29116821289062 7750.83447265625 201.25096130371094 8780.9375 208.26324462890625 6322.666015625 263.586669921875 6998.6103515625 271.3661804199219 9343.9619140625 277.9935302734375 4036.670166015625 283.4705810546875 6115.30859375 283.86328125 29233.15234375 303.93359375 5426.22607421875 304.085693359375 7402.89306640625 321.78057861328125 4225.296875 342.1326904296875 27608.041015625 344.2696228027344 7597.8828125 349.9519958496094 6059.42041015625 354.4375305175781 9565.71484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675930 PEPMASS=170.082428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675930 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675930 SCANS=454 51.487693786621094 5568.30322265625 51.49013900756836 9837.44140625 51.49357986450195 5540.8330078125 51.49558639526367 8279.5654296875 51.498409271240234 16067.1875 51.50076675415039 23037.212890625 51.50302505493164 10590.7119140625 51.50433349609375 13021.4130859375 51.50618362426758 5886.48974609375 51.5115966796875 38844.60546875 51.51593017578125 25047.64453125 51.517662048339844 15137.5546875 51.51961135864258 3628.276611328125 51.52250671386719 26780.421875 51.52711486816406 31038.599609375 51.53071212768555 21015.181640625 51.53382873535156 38231.234375 51.53611373901367 21110.0390625 51.538639068603516 9265.3662109375 51.54096221923828 21455.02734375 51.544490814208984 18182.046875 51.54767990112305 20725.921875 51.55248260498047 14682.5556640625 51.55540466308594 22375.99609375 51.55805206298828 20181.408203125 51.56326675415039 22264.3125 51.56604766845703 9311.78125 51.568058013916016 6018.83349609375 51.57054901123047 10857.5087890625 51.5742301940918 18801.888671875 51.57836151123047 11459.4658203125 51.58122253417969 14658.7841796875 51.58256530761719 13725.6796875 51.58502197265625 14859.9345703125 51.5892448425293 12347.91015625 51.591800689697266 14620.2158203125 51.59321594238281 12317.892578125 51.59541702270508 11131.01171875 51.59992980957031 10463.9599609375 51.603675842285156 13167.13671875 51.6059455871582 9004.94140625 51.610774993896484 9741.298828125 51.613704681396484 11263.4931640625 51.616249084472656 6512.32421875 51.621463775634766 7568.17333984375 51.624820709228516 6841.119140625 51.627479553222656 5628.4248046875 51.62929916381836 4554.78564453125 51.63496780395508 5889.42529296875 51.646148681640625 4498.1279296875 52.071678161621094 3996.88134765625 54.94930648803711 3195.12451171875 58.37201690673828 5868.53271484375 62.61542510986328 4463.37890625 65.75840759277344 3629.584228515625 65.88837432861328 4755.36376953125 66.12750244140625 6295.37451171875 66.14273834228516 6636.68994140625 66.1460189819336 7074.72900390625 66.15535736083984 7465.306640625 66.15864562988281 16817.51953125 66.16134643554688 18936.728515625 66.16582489013672 8180.29833984375 66.17559051513672 18473.740234375 66.17744445800781 18993.029296875 66.18098449707031 19873.7890625 66.1861343383789 18204.21484375 66.19084167480469 16188.0146484375 66.19467163085938 11881.6279296875 66.19844818115234 6507.54150390625 66.20232391357422 11427.32421875 66.20674133300781 20228.00390625 66.21138763427734 12829.1015625 66.21810150146484 10232.013671875 66.22242736816406 13389.71875 66.22795104980469 7144.09521484375 66.23045349121094 4776.0283203125 66.23419189453125 12503.3779296875 66.2371597290039 6669.62451171875 66.24061584472656 11850.9609375 66.25007629394531 9925.962890625 66.25637817382812 9932.904296875 66.25988006591797 5824.90625 66.26580810546875 11226.4111328125 66.27203369140625 9345.0966796875 66.27571868896484 5284.15185546875 66.28150177001953 7296.578125 66.2876968383789 7162.86865234375 66.29705810546875 5155.82763671875 66.30338287353516 5606.59619140625 66.97454833984375 4179.13525390625 70.96586608886719 8105.17626953125 73.14716339111328 3874.78173828125 74.95576477050781 3952.0068359375 74.97504425048828 5354.8505859375 75.22037506103516 5758.36669921875 76.12136840820312 3601.53515625 78.353759765625 4423.00390625 80.33902740478516 4901.90771484375 82.50568389892578 3673.29248046875 84.33031463623047 3926.29736328125 85.54656219482422 12233.02734375 85.55200958251953 6813.98095703125 86.64622497558594 3869.173095703125 88.07080078125 7038.25 88.07713317871094 12956.6953125 88.10162353515625 17184.193359375 88.11019134521484 10562.041015625 88.11426544189453 6952.71484375 88.11991119384766 11303.263671875 88.12928771972656 6759.00244140625 88.13639068603516 8460.5908203125 88.14542388916016 10656.59375 88.15972137451172 7845.8056640625 88.169189453125 6045.7177734375 88.17473602294922 5726.03271484375 88.18367004394531 3739.12060546875 88.18992614746094 7945.94677734375 88.19828796386719 9568.9951171875 88.21345520019531 8399.8515625 88.2223892211914 6969.048828125 88.23737335205078 8219.068359375 88.26094055175781 6035.9638671875 89.33781433105469 4048.04541015625 113.76034545898438 5504.51611328125 113.7634048461914 4222.4873046875 113.80062866210938 5251.51416015625 113.81165313720703 5764.60400390625 113.82260131835938 6474.4853515625 113.82592010498047 4859.65234375 113.8296890258789 4538.96484375 113.83312225341797 5175.396484375 113.83714294433594 6954.01025390625 113.8412094116211 6457.9189453125 113.84815216064453 7067.61181640625 113.85159301757812 6208.037109375 113.85527038574219 5802.65478515625 113.85926818847656 7613.91650390625 113.86204528808594 5060.466796875 113.8666000366211 7475.45166015625 113.8702621459961 7646.83642578125 113.87748718261719 6767.60986328125 113.88118743896484 7038.40673828125 113.88458251953125 5872.1669921875 113.88858795166016 9659.4814453125 113.89197540283203 7860.525390625 113.89603424072266 8740.4033203125 113.90336608886719 10388.92578125 113.90650939941406 7457.46533203125 113.91046905517578 8307.103515625 113.91434478759766 10425.1591796875 113.91765594482422 9579.0458984375 113.92172241210938 10564.9306640625 113.9248046875 8278.244140625 113.92868041992188 8511.7353515625 113.93270874023438 11576.00390625 113.93627166748047 10792.9404296875 113.93951416015625 9168.9404296875 113.94390869140625 13699.705078125 113.94648742675781 10056.298828125 113.95088958740234 13124.3603515625 113.95502471923828 17152.0390625 113.9621810913086 17264.740234375 113.96577453613281 18178.533203125 113.9691390991211 14975.01953125 113.97236633300781 12639.72265625 113.97697448730469 21545.98828125 113.97972106933594 15134.8935546875 113.98445892333984 23855.30078125 113.99166107177734 24843.595703125 113.99468231201172 18786.6328125 113.99896240234375 27727.763671875 114.00215911865234 22767.650390625 114.00628662109375 29887.87109375 114.00973510742188 26936.8671875 114.01349639892578 33268.13671875 114.01715087890625 33720.36328125 114.02092742919922 37834.2890625 114.02462768554688 41137.67578125 114.02790069580078 39674.296875 114.03213500976562 59956.79296875 114.03553009033203 51852.7265625 114.03885650634766 51631.3671875 114.04303741455078 67315.875 114.05635070800781 10110082.0 114.0689468383789 40529.4296875 114.07256317138672 76133.84375 114.07589721679688 57011.11328125 114.07894134521484 44203.4140625 114.08357238769531 54822.31640625 114.08696746826172 42540.18359375 114.0905990600586 37029.65625 114.09440612792969 34180.0078125 114.09801483154297 31870.91796875 114.10195922851562 33351.7890625 114.10508728027344 24193.61328125 114.10924530029297 28846.830078125 114.11253356933594 21523.98046875 114.11663818359375 24424.03125 114.12013244628906 21330.544921875 114.12422180175781 24001.884765625 114.13155364990234 21745.470703125 114.13453674316406 15237.2275390625 114.13892364501953 19474.498046875 114.14164733886719 13431.732421875 114.14612579345703 14703.2802734375 114.14944458007812 13122.8369140625 114.15376281738281 18303.177734375 114.16079711914062 12357.4375 114.1646728515625 14600.8720703125 114.16791534423828 10974.23046875 114.17202758789062 12928.9228515625 114.175048828125 10359.2998046875 114.17926788330078 10744.3701171875 114.1830062866211 11000.68359375 114.18651580810547 9135.125 114.18997955322266 7929.1181640625 114.1942367553711 11923.7998046875 114.19737243652344 8673.37890625 114.20092010498047 7808.55322265625 114.20513153076172 9051.3232421875 114.2089614868164 9325.578125 114.2159652709961 6821.36767578125 114.22007751464844 9321.3408203125 114.22272491455078 5990.248046875 114.22737884521484 8445.8740234375 114.23087310791016 7050.77880859375 114.2343978881836 6003.63720703125 114.23823547363281 7331.2578125 114.24219512939453 8259.0693359375 114.24482727050781 5489.1796875 114.24915313720703 5252.8134765625 114.2645034790039 8524.2451171875 114.27167510986328 5955.34814453125 114.27515411376953 5165.28076171875 114.27863311767578 4444.24609375 123.00057983398438 6362.8720703125 123.0086441040039 5646.11474609375 123.04528045654297 13435.8994140625 123.0567855834961 7808.37548828125 123.08500671386719 4783.44384765625 123.09728240966797 8462.748046875 123.11421203613281 5375.17138671875 123.11888122558594 4923.54638671875 123.12960815429688 6047.708984375 123.13652038574219 6408.69482421875 123.14768981933594 6484.1796875 123.18687438964844 5956.06005859375 123.21756744384766 3725.32177734375 123.22254180908203 4355.58349609375 126.09322357177734 5845.6689453125 128.0718536376953 34083.09375 128.91409301757812 4685.857421875 143.54490661621094 4247.54248046875 146.78689575195312 4237.76904296875 155.47764587402344 3851.099853515625 170.08262634277344 118530.796875 175.55274963378906 3594.59326171875 183.7769012451172 8850.837890625 183.7941436767578 15161.0673828125 183.82191467285156 6535.36328125 183.8642578125 12025.875 183.8824005126953 9473.9609375 183.89892578125 5648.68603515625 183.9192657470703 5072.44091796875 183.94471740722656 10577.19140625 183.96502685546875 6418.60986328125 184.00059509277344 5676.751953125 184.0180206298828 10169.5859375 184.03778076171875 6067.2744140625 184.0718536376953 4445.24609375 184.0910186767578 5953.65380859375 184.11129760742188 3716.6279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675931 PEPMASS=341.17157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675931 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675931 SCANS=443 82.49067687988281 3320.2861328125 85.54727172851562 6856.26953125 85.55001068115234 9933.2880859375 85.55522918701172 5905.94970703125 85.56309509277344 4936.99755859375 88.05789184570312 3938.199951171875 88.0634994506836 6458.302734375 88.07518768310547 9181.076171875 88.08086395263672 11630.064453125 88.08940124511719 14200.0009765625 88.09764099121094 7089.09130859375 88.1036376953125 10142.712890625 88.10958862304688 6278.43310546875 88.11483764648438 12904.388671875 88.11901092529297 12877.6787109375 88.1249008178711 9263.71484375 88.13471221923828 11206.7470703125 88.14189147949219 5820.1357421875 88.14561462402344 4201.12109375 88.14962005615234 4439.54345703125 88.15831756591797 8404.119140625 88.16674041748047 6130.291015625 88.17478942871094 8831.9501953125 88.18339538574219 6945.32958984375 88.19078063964844 4650.1953125 88.19507598876953 5114.29443359375 88.20012664794922 6116.65283203125 88.20774841308594 5641.51318359375 88.21397399902344 7955.8916015625 88.21832275390625 4372.58740234375 88.22381591796875 4581.0869140625 88.2472915649414 5061.61474609375 89.02053833007812 6728.7412109375 114.05615997314453 67496.359375 121.18310546875 3661.099853515625 122.36739349365234 3483.374755859375 123.00765991210938 4916.47705078125 123.02628326416016 10282.33984375 123.04641723632812 8380.0830078125 123.06539154052734 12836.8125 123.09595489501953 8719.9677734375 123.10951232910156 8467.443359375 123.12557220458984 6988.3583984375 123.13843536376953 5239.4580078125 123.15052032470703 4096.05126953125 123.15721893310547 5475.82177734375 123.1661148071289 4767.50439453125 124.8493881225586 4043.150146484375 130.69873046875 4235.02880859375 133.58566284179688 4722.6259765625 141.7116241455078 3437.5576171875 167.28955078125 4115.1572265625 170.08242797851562 789692.3125 175.51785278320312 4010.954345703125 181.01416015625 4192.11181640625 183.73953247070312 7069.1123046875 183.76080322265625 9678.8125 183.77902221679688 8169.8623046875 183.7942352294922 6361.78857421875 183.8097381591797 9413.853515625 183.82838439941406 12203.7529296875 183.8516845703125 5224.10107421875 183.86721801757812 6059.84326171875 183.88278198242188 9901.962890625 183.90579223632812 4878.92138671875 183.9241485595703 11131.94921875 183.95318603515625 6583.11865234375 183.9968719482422 8344.53515625 184.01673889160156 5698.2158203125 184.07125854492188 7517.92041015625 184.0910186767578 4529.25390625 184.1483612060547 5707.73779296875 190.91053771972656 4634.513671875 190.94451904296875 5658.61083984375 190.98162841796875 6185.40673828125 190.99777221679688 4909.32470703125 191.03575134277344 10156.6865234375 191.10862731933594 51875.1640625 191.18450927734375 9472.0283203125 191.2346649169922 6961.68505859375 191.26797485351562 3797.74267578125 191.609375 3853.581298828125 198.867919921875 3689.28955078125 200.294677734375 6990.25244140625 201.2589874267578 7375.05615234375 208.27810668945312 8591.9482421875 214.4027099609375 4827.779296875 235.0041961669922 3461.2861328125 263.6038513183594 7289.7255859375 271.37445068359375 5028.46240234375 273.61358642578125 4598.927734375 277.2803649902344 3794.668212890625 283.8636169433594 25406.958984375 303.7836608886719 4830.17822265625 303.8199157714844 4706.9287109375 303.8829040527344 4731.7431640625 303.9737854003906 5418.25927734375 304.0619201660156 6601.74462890625 304.2180480957031 4522.48095703125 342.0794677734375 7621.48779296875 342.18115234375 18849.01953125 342.21942138671875 14015.01171875 342.2558288574219 11998.66015625 344.3029479980469 7804.46240234375 354.3944091796875 5177.92626953125 354.440673828125 7565.39453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675932 PEPMASS=170.08252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675932 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675932 SCANS=455 51.37418746948242 3838.920654296875 51.53717803955078 3566.88134765625 51.539039611816406 4691.48095703125 51.54951095581055 16043.6318359375 51.55179214477539 12326.669921875 51.56040573120117 34866.703125 51.56260681152344 29443.65234375 51.566619873046875 12614.9375 51.57107925415039 30302.203125 51.573265075683594 26089.61328125 51.57573699951172 22491.859375 51.5794792175293 24915.138671875 51.58161926269531 19592.923828125 51.58732223510742 28253.421875 51.58881759643555 26299.86328125 51.59269332885742 18820.337890625 51.596614837646484 29487.232421875 51.59935760498047 23187.162109375 51.60340881347656 30646.162109375 51.605735778808594 5975.515625 51.607322692871094 6682.1552734375 51.61152648925781 18025.11328125 51.6160774230957 16111.9599609375 51.61787033081055 17938.6171875 51.62010955810547 13900.5791015625 51.6226806640625 23952.130859375 51.62612533569336 15947.6181640625 51.62876892089844 14817.796875 51.63121032714844 14180.373046875 51.63334274291992 14744.3740234375 51.63636016845703 12616.0986328125 51.64099884033203 14307.283203125 51.64180374145508 14337.9970703125 51.644142150878906 9173.9677734375 51.646907806396484 8962.7119140625 51.651649475097656 13972.4482421875 51.6530647277832 13787.5078125 51.657649993896484 8334.228515625 51.65940856933594 4854.29931640625 51.662391662597656 12254.2001953125 51.66830825805664 8061.6884765625 51.67296600341797 8078.1337890625 51.67521667480469 7893.7861328125 51.67926025390625 5011.69677734375 51.68108367919922 4004.179931640625 51.684051513671875 8338.7060546875 51.685672760009766 8253.3515625 51.690189361572266 4512.45947265625 51.69442367553711 4515.93359375 52.07600784301758 3654.666259765625 52.75093460083008 3215.10498046875 52.772281646728516 3801.130859375 54.56288528442383 4137.15283203125 58.3770637512207 5598.3271484375 62.72376251220703 5468.39111328125 63.76029968261719 3188.86328125 64.59797668457031 3714.18408203125 65.90154266357422 6526.5712890625 66.20443725585938 4843.16943359375 66.2081298828125 6515.84228515625 66.22330474853516 17768.021484375 66.2262954711914 6902.0048828125 66.23529815673828 10470.7763671875 66.2392578125 28384.208984375 66.24490356445312 12726.71484375 66.24800872802734 9991.6669921875 66.25242614746094 9100.8828125 66.25609588623047 10035.08984375 66.25934600830078 17923.38671875 66.26435852050781 11236.2587890625 66.2695541381836 18103.107421875 66.27338409423828 14408.771484375 66.27692413330078 8257.8984375 66.28189849853516 8019.07177734375 66.28599548339844 14254.79296875 66.29539489746094 15978.234375 66.30167388916016 12216.1943359375 66.30451965332031 8637.3974609375 66.31083679199219 14506.990234375 66.31810760498047 7828.93505859375 66.32080841064453 9756.2373046875 66.32638549804688 8577.1181640625 66.33032989501953 5298.58251953125 66.3370132446289 7537.4423828125 66.3419189453125 6969.71923828125 66.34930419921875 7661.93310546875 66.35215759277344 7725.53857421875 66.36215209960938 5771.5927734375 66.36808013916016 3482.8291015625 66.3836898803711 4207.78564453125 66.43473815917969 3693.0224609375 70.9657974243164 11835.796875 74.98133850097656 6841.908203125 85.53919982910156 12127.5009765625 88.15663146972656 8201.009765625 88.16153717041016 11325.7197265625 88.16706848144531 5746.68408203125 88.180908203125 14765.7978515625 88.185546875 18375.572265625 88.1905746459961 6602.20947265625 88.19893646240234 7667.68505859375 88.2017593383789 8713.9921875 88.20832824707031 7407.73193359375 88.21611785888672 10583.140625 88.22392272949219 9367.6640625 88.22756958007812 9102.763671875 88.23400115966797 9186.060546875 88.2451400756836 7206.0380859375 88.25342559814453 11974.9736328125 88.26322174072266 10191.37890625 88.27156829833984 7554.83935546875 88.27811431884766 8056.08251953125 88.28742218017578 8684.134765625 88.31058502197266 7781.16015625 88.33352661132812 4396.37109375 88.34554290771484 4659.85107421875 88.35797882080078 5390.830078125 88.36566162109375 3918.173828125 88.38288116455078 3958.865478515625 89.02228546142578 6299.85107421875 98.2867660522461 4870.65380859375 101.31800079345703 3913.0078125 111.6246109008789 4144.18701171875 113.74601745605469 4199.2060546875 113.74823760986328 3619.43115234375 113.84111785888672 7211.4052734375 113.8740005493164 7369.56005859375 113.87791442871094 6868.849609375 113.88504028320312 7532.04833984375 113.88866424560547 7538.14599609375 113.89140319824219 6270.546875 113.89600372314453 7394.79150390625 113.8992691040039 5974.14892578125 113.90267944335938 5192.36328125 113.90706634521484 8484.8857421875 113.91046905517578 6996.5986328125 113.91368103027344 5870.55615234375 113.91820526123047 10225.1328125 113.92125701904297 7496.8037109375 113.92903900146484 9839.3681640625 113.93230438232422 9727.5595703125 113.93648529052734 10636.6162109375 113.94367218017578 10717.7568359375 113.94776153564453 16303.0029296875 113.95384979248047 7453.71875 113.95872497558594 15622.9951171875 113.96593475341797 13743.953125 113.96875762939453 10376.8115234375 113.97322082519531 14392.87109375 113.97673034667969 13647.8310546875 113.98063659667969 18623.4765625 113.98808288574219 20764.533203125 113.99070739746094 14859.7734375 113.99510955810547 17396.7734375 113.99891662597656 19840.46875 114.00213623046875 17775.498046875 114.0062484741211 23185.3671875 114.00970458984375 23025.7109375 114.0137710571289 30115.6171875 114.01641845703125 23304.10546875 114.02098846435547 32115.37890625 114.02458190917969 35491.48046875 114.02833557128906 38449.390625 114.03179168701172 37725.35546875 114.03550720214844 41430.5546875 114.0392837524414 55796.91015625 114.0430908203125 59083.94921875 114.05638122558594 8520627.0 114.07235717773438 51208.41796875 114.07614135742188 54316.984375 114.07963562011719 44256.64453125 114.08319091796875 36291.4609375 114.08687591552734 33346.76953125 114.09070587158203 31881.78125 114.09457397460938 32145.146484375 114.09770965576172 24080.490234375 114.1018295288086 24597.55078125 114.10530090332031 21215.212890625 114.10931396484375 24472.986328125 114.11278533935547 19827.2109375 114.1163101196289 17098.060546875 114.12035369873047 18204.7109375 114.12353515625 14495.4775390625 114.127685546875 16044.00390625 114.13150787353516 16657.2734375 114.13871002197266 13741.1513671875 114.14244842529297 13608.9775390625 114.14584350585938 11379.0859375 114.14983367919922 12088.9560546875 114.15306091308594 9797.416015625 114.15719604492188 11548.740234375 114.16134643554688 12136.89453125 114.16853332519531 13707.359375 114.17562103271484 9849.880859375 114.17950439453125 10095.8271484375 114.18697357177734 10914.1025390625 114.1939926147461 6918.0166015625 114.19766235351562 7065.50927734375 114.20162963867188 7538.984375 114.20906829833984 9763.4658203125 114.21153259277344 5861.37841796875 114.2159194946289 5236.14453125 114.22354125976562 6332.8544921875 114.22714233398438 5837.6103515625 114.23104858398438 6161.3310546875 114.2342758178711 4849.5849609375 114.24219512939453 6379.32470703125 114.24556732177734 5100.849609375 114.29034423828125 5108.22265625 114.29316711425781 3972.53955078125 114.35685729980469 5488.40673828125 114.3603286743164 4116.7568359375 114.36348724365234 4134.21044921875 116.65065002441406 4094.159912109375 123.15696716308594 11063.220703125 123.16401672363281 9823.5546875 123.20154571533203 7417.17724609375 123.21101379394531 7434.7607421875 123.2193374633789 5276.62548828125 123.23352813720703 4244.43896484375 123.24588775634766 9263.9384765625 123.25626373291016 8374.7578125 123.26868438720703 6074.1171875 123.28363037109375 4375.88525390625 123.2919692993164 3948.066650390625 123.29782104492188 5718.27392578125 123.31710052490234 4730.5966796875 123.35395050048828 4267.7470703125 123.36056518554688 5877.08740234375 126.09272766113281 5871.52294921875 128.0721893310547 51368.94140625 137.9130859375 4026.94921875 139.07469177246094 3278.0380859375 139.89019775390625 4271.3759765625 147.8692626953125 4164.82666015625 149.27847290039062 4763.5302734375 168.71035766601562 4666.919921875 171.61520385742188 3925.643798828125 179.81494140625 3950.326171875 183.96083068847656 10185.087890625 183.9784393310547 9522.1669921875 184.008056640625 10713.3681640625 184.03321838378906 14692.439453125 184.08782958984375 8752.7119140625 184.119873046875 12267.3505859375 184.1420440673828 4885.7421875 184.15150451660156 6547.42041015625 184.1963653564453 10019.1318359375 184.22288513183594 7441.3251953125 184.29653930664062 6689.5576171875 184.345947265625 3921.565185546875 184.37098693847656 4651.2529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675933 PEPMASS=341.171967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_proprionyl_pyrrplidine_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_proprionylpyrrolidine_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12) INCHIAUX=DAOGFHQPAHSMQS-UHFFFAOYSA-N PUBMED=3614637.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675933 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675933 SCANS=445 85.52848052978516 4662.2294921875 85.54290771484375 13926.220703125 85.55648803710938 4889.67626953125 88.16057586669922 7256.228515625 88.18021392822266 13568.560546875 88.18411254882812 15152.525390625 88.19224548339844 6036.63037109375 88.1968994140625 7530.34375 88.20276641845703 8363.3330078125 88.20692443847656 11249.73046875 88.2130126953125 15467.3525390625 88.21994018554688 6672.23291015625 88.22477722167969 4264.73193359375 88.22916412353516 4180.66650390625 88.23506927490234 4784.97119140625 88.23934936523438 10151.12109375 88.24540710449219 10137.7314453125 88.26036834716797 8633.3857421875 88.28417205810547 7445.9677734375 88.28743743896484 7701.8916015625 88.29592895507812 8342.2373046875 88.30850219726562 4087.93408203125 88.31230163574219 4782.728515625 88.32173156738281 6615.09814453125 88.33673095703125 5804.841796875 88.34503936767578 6421.130859375 88.36731719970703 4399.4013671875 88.49970245361328 3765.96337890625 114.0563735961914 87243.84375 123.13632202148438 5953.78564453125 123.15387725830078 11712.095703125 123.16361999511719 8378.74609375 123.17362213134766 8206.134765625 123.1926498413086 14997.265625 123.20479583740234 5669.8193359375 123.21360778808594 7309.53955078125 123.23417663574219 6727.82421875 123.24293518066406 11460.685546875 123.28496551513672 9071.5322265625 123.32538604736328 8415.11328125 132.48390197753906 3536.5400390625 141.09950256347656 4421.447265625 170.08255004882812 955734.375 183.94537353515625 3424.039306640625 183.95956420898438 7072.2841796875 183.97972106933594 8102.6416015625 183.99435424804688 9308.728515625 184.02020263671875 13682.2001953125 184.06942749023438 10170.4365234375 184.107666015625 7306.7177734375 184.1256103515625 7427.8076171875 184.16871643066406 8057.75537109375 184.1863250732422 11057.5703125 184.24261474609375 7560.2412109375 184.25914001464844 7274.91259765625 192.4703826904297 5306.63720703125 200.2987060546875 7370.416015625 201.2583770751953 10794.0791015625 208.28163146972656 6588.685546875 250.8384552001953 5447.72802734375 263.60009765625 7285.158203125 271.4081726074219 5213.9931640625 273.6103515625 5351.8115234375 280.29852294921875 5847.58154296875 283.8633117675781 25143.369140625 289.456787109375 3879.326171875 304.1744079589844 5511.4072265625 304.22174072265625 4651.083984375 304.2680358886719 5712.49560546875 304.3970642089844 4300.90869140625 304.5317687988281 4427.94189453125 342.1718444824219 26384.7890625 344.29827880859375 8487.4736328125 349.9517822265625 6309.921875 354.26885986328125 4981.2705078125 354.40350341796875 4442.478515625 354.4909973144531 10446.77734375 END IONS BEGIN IONS TITLE=CCMSLIB00006675934 PEPMASS=125.025536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675934 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675934 SCANS=593 51.33381652832031 3327.646240234375 51.4478759765625 8849.7705078125 51.450721740722656 3161.97998046875 51.453521728515625 5897.86474609375 51.45589065551758 9663.96875 51.4582405090332 11585.54296875 51.4632453918457 7546.58447265625 51.46565246582031 13485.3818359375 51.469520568847656 19337.873046875 51.473567962646484 30291.845703125 51.4763069152832 34028.91796875 51.47936248779297 23204.625 51.48188781738281 25197.841796875 51.48431396484375 31182.64453125 51.48981857299805 24292.486328125 51.49186706542969 23894.546875 51.49448776245117 32939.19140625 51.49724197387695 15646.1572265625 51.50029754638672 27386.791015625 51.503047943115234 29209.85546875 51.50724411010742 23127.380859375 51.51102066040039 16838.662109375 51.513179779052734 11833.79296875 51.5185546875 19993.21875 51.52542495727539 20224.34765625 51.5291633605957 6803.1533203125 51.53000259399414 6995.8515625 51.532798767089844 7377.09375 51.53602600097656 25381.970703125 51.539520263671875 7572.54638671875 51.5422477722168 6548.42431640625 51.546268463134766 22195.69921875 51.55017852783203 6848.22900390625 51.553279876708984 6517.28466796875 51.55712127685547 19261.375 51.563297271728516 3356.035888671875 51.56468200683594 4977.28125 51.56776809692383 13822.0458984375 51.57460021972656 4350.12548828125 51.57889938354492 7887.56884765625 51.58261489868164 3738.244140625 51.589149475097656 7343.0029296875 51.59613800048828 4663.865234375 51.599483489990234 4284.13134765625 51.62181091308594 3193.244140625 52.06922912597656 5199.06298828125 52.073055267333984 5060.19091796875 58.37601852416992 5397.97265625 59.17692184448242 3644.749755859375 59.58562088012695 4122.07177734375 65.90123748779297 4449.90869140625 66.09754180908203 5280.82470703125 66.10360717773438 9356.525390625 66.10897827148438 9798.4794921875 66.1141357421875 19762.291015625 66.11801147460938 9362.546875 66.12171936035156 17172.69140625 66.12530517578125 14313.3603515625 66.129150390625 25821.462890625 66.13702392578125 19191.890625 66.14109802246094 10936.671875 66.14881896972656 22859.603515625 66.1525650024414 13910.439453125 66.1565170288086 8615.1982421875 66.1595458984375 11815.4814453125 66.16442108154297 7587.3525390625 66.1701431274414 8726.0107421875 66.17497253417969 9570.107421875 66.1851806640625 15667.47265625 66.1899185180664 6338.06787109375 66.19236755371094 4245.75439453125 66.19538116455078 9002.9140625 66.20024871826172 15934.892578125 66.21074676513672 9478.4482421875 66.21562957763672 14398.328125 66.22576141357422 4246.82958984375 66.23118591308594 9450.0966796875 66.24168395996094 5143.029296875 66.2470703125 5833.76220703125 66.25782012939453 3979.1767578125 67.49006652832031 3850.5107421875 70.04754638671875 4273.39404296875 70.96575164794922 7970.56689453125 74.98033905029297 4623.6318359375 81.03550720214844 263735.84375 84.35298156738281 4565.60498046875 85.543212890625 12343.90625 85.55304718017578 5738.6767578125 88.00585174560547 5233.873046875 88.0129623413086 11329.76953125 88.0208969116211 6355.1640625 88.02622985839844 9273.455078125 88.03702545166016 22689.455078125 88.04962158203125 11416.7744140625 88.05537414550781 8122.1416015625 88.06714630126953 16048.7509765625 88.07323455810547 7928.84375 88.08348846435547 8152.93798828125 88.0905990600586 4865.6904296875 88.09925079345703 8793.755859375 88.10530853271484 6149.1796875 88.11417388916016 7509.46337890625 88.12252807617188 10386.0634765625 88.12783813476562 4916.7421875 88.13874053955078 7917.18310546875 88.14710998535156 7090.427734375 88.17015075683594 6681.74365234375 88.9821548461914 4064.7841796875 89.00720977783203 7300.56396484375 112.45087432861328 3894.1669921875 122.91267395019531 7956.67626953125 122.95124816894531 12279.01953125 122.96311950683594 6564.34521484375 122.97225952148438 6647.53466796875 122.9917221069336 9685.6455078125 123.02599334716797 7168.35009765625 123.04061889648438 6588.7294921875 123.05440521240234 5890.51806640625 123.06306457519531 4770.25830078125 123.07935333251953 5916.908203125 123.11934661865234 4953.5888671875 123.13555908203125 4813.353515625 124.55460357666016 4148.9814453125 139.72869873046875 4639.74462890625 END IONS BEGIN IONS TITLE=CCMSLIB00006675935 PEPMASS=125.025635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675935 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675935 SCANS=582 51.39848709106445 6008.77294921875 51.40439987182617 5506.10888671875 51.4066162109375 11073.7802734375 51.409019470214844 16652.375 51.41242218017578 9922.6494140625 51.415164947509766 17255.58203125 51.41717529296875 24840.62109375 51.41972732543945 35005.62109375 51.42545700073242 28685.220703125 51.42705154418945 22095.61328125 51.43031311035156 27291.1875 51.433448791503906 10302.2568359375 51.43586349487305 42346.36328125 51.43959045410156 40602.4296875 51.443397521972656 14882.77734375 51.4467887878418 24281.681640625 51.44895553588867 16538.705078125 51.45351791381836 11999.4345703125 51.45523452758789 23930.9453125 51.457977294921875 21353.986328125 51.46057891845703 31217.732421875 51.46370315551758 18266.328125 51.4714469909668 30757.5703125 51.47467041015625 17520.478515625 51.47713088989258 12788.658203125 51.48236846923828 12625.80078125 51.48454284667969 14093.3671875 51.48733139038086 12536.6181640625 51.49018859863281 7602.12451171875 51.495033264160156 19096.701171875 51.49783706665039 9941.443359375 51.5008544921875 6440.24267578125 51.50574493408203 20778.96875 51.50835037231445 9392.826171875 51.51213836669922 6857.6689453125 51.51640701293945 16057.9072265625 51.51918029785156 8096.71044921875 51.522705078125 5981.46240234375 51.527305603027344 12692.0771484375 51.53001022338867 8372.890625 51.538047790527344 7952.81201171875 51.54046630859375 7293.36474609375 51.54442596435547 3891.018310546875 51.54899215698242 7695.21240234375 52.066959381103516 5190.7177734375 52.8148078918457 3140.17578125 54.05428695678711 3427.383544921875 54.960105895996094 3881.65478515625 58.06896209716797 3595.46044921875 58.37654495239258 5708.45654296875 62.46828079223633 4083.45947265625 66.0364990234375 10231.09375 66.04022979736328 16927.880859375 66.04342651367188 15463.2470703125 66.0509262084961 15201.296875 66.05583953857422 15246.6337890625 66.05974578857422 20984.822265625 66.06643676757812 23652.5234375 66.07222747802734 14583.388671875 66.07635498046875 10159.5322265625 66.07939910888672 11214.779296875 66.08554077148438 9235.603515625 66.09220886230469 11910.298828125 66.0972900390625 18101.626953125 66.10408020019531 11291.171875 66.11356353759766 10960.890625 66.11953735351562 12106.623046875 66.125732421875 7604.32958984375 66.13455963134766 10584.720703125 66.14228057861328 7376.14208984375 66.14998626708984 9899.861328125 66.1530532836914 3667.07177734375 66.15740966796875 5452.4267578125 66.16506958007812 7736.1826171875 66.17245483398438 5657.3857421875 66.18128967285156 5265.63330078125 66.1839828491211 3293.337646484375 66.18978881835938 4105.6982421875 66.33352661132812 3758.004150390625 67.64025115966797 3715.2919921875 70.96589660644531 8136.259765625 74.97647857666016 3816.561279296875 80.4520492553711 4904.08642578125 81.03549194335938 204747.734375 85.54322814941406 6173.98291015625 85.54890441894531 15285.0703125 85.56280517578125 6354.36279296875 86.38882446289062 3264.96826171875 86.60491180419922 4320.71044921875 87.91287231445312 7169.26123046875 87.91817474365234 10202.28515625 87.92448425292969 7489.48095703125 87.9316177368164 6392.572265625 87.94281768798828 15367.431640625 87.94810485839844 11493.3359375 87.95445251464844 14846.18359375 87.95975494384766 9007.021484375 87.9633560180664 8790.4521484375 87.96818542480469 6451.384765625 87.98513793945312 8452.185546875 87.99533081054688 12643.8779296875 88.00129699707031 9545.220703125 88.01242065429688 8216.8583984375 88.02565002441406 7833.19140625 88.03243255615234 4397.306640625 88.03852844238281 9752.7958984375 88.04528045654297 5351.27783203125 88.0556411743164 6152.29638671875 88.06256866455078 7481.5263671875 88.07950592041016 3858.365478515625 88.08649444580078 6140.0322265625 88.09282684326172 4207.88623046875 88.1108169555664 4609.40625 88.6057357788086 3802.396484375 89.00306701660156 6305.71728515625 99.30533599853516 5132.42041015625 101.24955749511719 4305.4404296875 110.67894744873047 3728.641845703125 112.48163604736328 4716.75830078125 122.78878021240234 5713.6669921875 122.815673828125 7827.1484375 122.82765197753906 13086.5380859375 122.8460693359375 9660.4501953125 122.86865997314453 8446.1923828125 122.88629150390625 10512.98828125 122.9050521850586 9415.8056640625 122.92652130126953 7351.162109375 122.93660736083984 7196.9599609375 122.96684265136719 6139.44970703125 122.97645568847656 9820.529296875 123.37554931640625 4656.8740234375 125.15144348144531 3542.7890625 128.0005340576172 3500.285888671875 136.1538543701172 3920.687744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675936 PEPMASS=125.025406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675936 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675936 SCANS=593 51.37813949584961 6215.6171875 51.3808708190918 5599.3017578125 51.388919830322266 13370.6669921875 51.3914794921875 16182.654296875 51.39424133300781 11042.2470703125 51.396480560302734 10123.3583984375 51.3996467590332 29218.966796875 51.402015686035156 29129.517578125 51.40531921386719 17527.841796875 51.40757369995117 9294.7587890625 51.411067962646484 36766.234375 51.41326141357422 17700.408203125 51.417667388916016 34853.9375 51.41948699951172 18655.205078125 51.42378234863281 35123.0546875 51.428138732910156 15800.9697265625 51.43205261230469 21400.5625 51.43427658081055 34769.17578125 51.43672561645508 26304.85546875 51.44108581542969 9737.927734375 51.44522476196289 19588.205078125 51.44963073730469 20522.779296875 51.453697204589844 21472.46484375 51.46028137207031 17701.45703125 51.463958740234375 17862.923828125 51.46635818481445 10879.232421875 51.47060012817383 14000.3759765625 51.47307205200195 15052.6279296875 51.47657775878906 6471.82470703125 51.481319427490234 11076.4013671875 51.48381423950195 17302.63671875 51.487159729003906 9040.6669921875 51.48921585083008 7545.22216796875 51.49483108520508 17228.37890625 51.49775695800781 7930.61328125 51.49984359741211 6969.82568359375 51.50554275512695 14991.875 51.5085563659668 9711.2578125 51.516258239746094 10992.2763671875 51.51932907104492 5238.42529296875 51.526790618896484 7361.6533203125 51.529930114746094 4433.9755859375 51.53784942626953 3286.064208984375 52.064266204833984 3704.54736328125 55.90380859375 3599.759033203125 55.91012954711914 4474.501953125 62.707393646240234 3288.460205078125 63.02403259277344 3500.884765625 63.026546478271484 3179.422607421875 63.98858642578125 3536.78857421875 65.89203643798828 3363.439208984375 66.0020523071289 8910.861328125 66.0053482055664 7691.5576171875 66.01310729980469 7497.22607421875 66.01751708984375 17445.16015625 66.02088165283203 14228.1865234375 66.02611541748047 7038.60986328125 66.0341567993164 21956.462890625 66.04236602783203 15045.5595703125 66.04754638671875 9662.08203125 66.05450439453125 5893.41845703125 66.05781555175781 12159.681640625 66.06122589111328 19198.978515625 66.0645751953125 19434.376953125 66.07121276855469 11030.119140625 66.07490539550781 6932.107421875 66.07846069335938 6661.99853515625 66.08344268798828 7958.0068359375 66.08621215820312 10987.474609375 66.09203338623047 14891.81640625 66.09915161132812 4969.37841796875 66.10126495361328 5121.11474609375 66.10700988769531 10507.1025390625 66.11676025390625 6011.61865234375 66.12193298339844 10093.478515625 66.1254653930664 4352.83447265625 66.13236236572266 7785.93701171875 66.13746643066406 8035.78173828125 66.147216796875 5180.40625 66.15302276611328 5773.1640625 66.16548156738281 4609.0087890625 66.16879272460938 5286.20166015625 66.18377685546875 4922.7451171875 69.4448013305664 3853.36279296875 70.96578216552734 6758.3759765625 71.36686706542969 3627.143798828125 71.98229217529297 3861.960205078125 78.16668701171875 4057.168212890625 80.49834442138672 5082.44287109375 81.03543090820312 206728.71875 82.14080810546875 3841.00927734375 85.54802703857422 7482.36572265625 85.55516052246094 12176.115234375 85.56819915771484 6878.42333984375 87.88282775878906 4881.205078125 87.88790893554688 8873.92578125 87.89387512207031 6929.6630859375 87.91039276123047 15208.3681640625 87.92220306396484 10935.2158203125 87.92884826660156 7164.10595703125 87.93205261230469 4443.986328125 87.94517517089844 15806.5654296875 87.95053100585938 9818.9677734375 87.95838928222656 11675.3466796875 87.96588897705078 7837.84619140625 87.97181701660156 7914.24609375 87.9756851196289 5269.8896484375 87.98306274414062 8659.6748046875 87.9918212890625 5595.22119140625 88.00045013427734 8627.1787109375 88.02523040771484 9096.2041015625 88.03922271728516 4538.5439453125 88.0487289428711 6053.3701171875 88.05850982666016 4913.7470703125 88.06172180175781 4993.61279296875 88.07302856445312 6023.29248046875 89.00686645507812 5081.75439453125 93.23297119140625 3475.9970703125 116.8706283569336 3742.948974609375 122.77225494384766 7366.806640625 122.78150177001953 11875.0791015625 122.8001937866211 5251.154296875 122.82096099853516 14838.0380859375 122.83099365234375 7463.06884765625 122.85248565673828 10709.0283203125 122.8667984008789 5619.73095703125 122.8812255859375 10572.4033203125 122.90776062011719 5464.5390625 122.92227935791016 7690.19921875 122.93366241455078 4236.61962890625 122.96128845214844 5914.4638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006675937 PEPMASS=125.025146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675937 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675937 SCANS=546 50.5191650390625 3251.15234375 51.494781494140625 4860.4130859375 51.50265121459961 7565.94775390625 51.505340576171875 8395.1953125 51.511192321777344 11371.8837890625 51.51327133178711 12846.5244140625 51.5160026550293 21066.82421875 51.519527435302734 13660.6806640625 51.52339172363281 25203.49609375 51.52656555175781 38735.53125 51.53125762939453 32015.005859375 51.53347396850586 17881.271484375 51.53581619262695 21560.001953125 51.53690719604492 22898.783203125 51.53921890258789 20583.13671875 51.54186248779297 29270.41796875 51.544734954833984 18902.1875 51.54845428466797 24908.103515625 51.55139923095703 10656.423828125 51.55488967895508 20337.919921875 51.55672073364258 33106.03515625 51.560325622558594 15525.546875 51.562904357910156 16319.3076171875 51.566646575927734 7287.99755859375 51.56886672973633 7711.0068359375 51.571109771728516 16078.5849609375 51.57355499267578 18775.162109375 51.5777702331543 17514.55078125 51.58192443847656 14278.2646484375 51.584930419921875 11966.455078125 51.587764739990234 16748.2890625 51.59000778198242 16718.42578125 51.593082427978516 12899.9248046875 51.59609603881836 11794.111328125 51.5984001159668 16891.072265625 51.60099792480469 11338.271484375 51.604103088378906 7435.37646484375 51.606929779052734 12603.50390625 51.6092529296875 16086.708984375 51.611976623535156 8937.1767578125 51.615047454833984 8941.662109375 51.61802673339844 9720.90234375 51.61983871459961 13363.2685546875 51.62285614013672 6181.3271484375 51.62908172607422 7998.6865234375 51.63065719604492 9593.02734375 51.633785247802734 4641.65771484375 51.63932800292969 9133.0029296875 51.6414794921875 5887.78076171875 51.65007019042969 3584.98388671875 51.652164459228516 4194.3720703125 52.068397521972656 6099.4658203125 52.07719802856445 3527.808837890625 58.809967041015625 3745.318115234375 62.73134994506836 4292.42822265625 62.755191802978516 4641.65771484375 65.91045379638672 4601.77734375 66.15882110595703 5267.55517578125 66.16259765625 8399.1259765625 66.16548156738281 8481.68359375 66.16776275634766 4402.72216796875 66.17170715332031 8782.703125 66.17451477050781 11417.8837890625 66.1787338256836 15713.3408203125 66.18083953857422 19528.75390625 66.18411254882812 8949.9560546875 66.18772888183594 12985.08203125 66.19122314453125 13650.7431640625 66.19628143310547 25363.54296875 66.2010498046875 13644.62109375 66.20519256591797 9857.615234375 66.20957946777344 13192.763671875 66.21394348144531 8519.9814453125 66.21906280517578 16451.05078125 66.22283172607422 10911.9189453125 66.22724151611328 14913.8310546875 66.23079681396484 9834.607421875 66.23699188232422 12429.2529296875 66.24280548095703 13905.7353515625 66.24618530273438 5565.79052734375 66.25340270996094 13267.330078125 66.25924682617188 8137.91748046875 66.26426696777344 9867.1845703125 66.27031707763672 7818.8359375 66.2756576538086 7550.6328125 66.27946472167969 10051.6298828125 66.28652954101562 7911.98876953125 66.29177856445312 5429.01708984375 66.29568481445312 7458.8095703125 66.30177307128906 8059.7763671875 66.3114242553711 5326.0537109375 66.32302856445312 4173.57080078125 69.15686798095703 4009.533203125 70.96586608886719 9328.86328125 80.4068832397461 5352.4658203125 81.0350341796875 4237.373046875 82.03853607177734 30741.05078125 85.53424835205078 4725.8193359375 85.54550170898438 11734.8173828125 85.5599365234375 5014.74853515625 85.58514404296875 3907.80078125 88.09368133544922 7627.7255859375 88.10327911376953 12340.400390625 88.11280059814453 9513.57421875 88.1181869506836 8646.955078125 88.12606048583984 19749.328125 88.13565826416016 10782.8564453125 88.14616394042969 9338.4677734375 88.1533203125 9041.5771484375 88.16210174560547 10284.07421875 88.16974639892578 8809.8056640625 88.17292785644531 10368.365234375 88.17867279052734 6854.853515625 88.18409729003906 5705.86962890625 88.18923950195312 5615.60791015625 88.19709014892578 8927.048828125 88.20881652832031 4642.44970703125 88.2155990600586 9465.71875 88.2241439819336 7229.40869140625 88.23978424072266 7808.6435546875 88.2485580444336 6969.32275390625 88.26395416259766 5624.9287109375 88.31207275390625 5722.0556640625 89.02025604248047 5715.9609375 90.66535186767578 3776.167724609375 106.2833480834961 3813.27880859375 106.4930648803711 3971.50341796875 108.2961196899414 4434.076171875 123.03968811035156 6245.68310546875 123.0447998046875 4731.53369140625 123.0621337890625 6378.73828125 123.0826187133789 12987.427734375 123.09231567382812 6874.97705078125 123.10087585449219 7463.29443359375 123.12459564208984 7350.28759765625 123.12939453125 6558.73388671875 123.14778900146484 4417.83447265625 123.15398406982422 5446.42236328125 123.16349029541016 10641.7265625 123.17582702636719 7784.8037109375 123.20249938964844 4433.81298828125 123.21675872802734 8112.7548828125 123.26404571533203 5472.09033203125 123.3425521850586 4371.87890625 132.6206817626953 3368.24365234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675938 PEPMASS=125.025368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675938 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675938 SCANS=552 51.455780029296875 3868.82568359375 51.46647262573242 5735.96142578125 51.4694938659668 11110.78125 51.471797943115234 5991.75927734375 51.47418212890625 5468.970703125 51.4770622253418 7404.7705078125 51.47999572753906 21630.2421875 51.48207473754883 20087.154296875 51.48467254638672 12495.306640625 51.48688888549805 12398.1142578125 51.49152755737305 39936.19921875 51.4965705871582 14208.9755859375 51.49807357788086 18909.013671875 51.502567291259766 42833.82421875 51.508453369140625 11662.9287109375 51.51097869873047 27611.26953125 51.51551818847656 36800.11328125 51.519813537597656 26867.43359375 51.52262878417969 26126.439453125 51.5296516418457 12185.1484375 51.53342056274414 24912.775390625 51.53736114501953 10988.1416015625 51.54166793823242 20477.033203125 51.544700622558594 10408.6572265625 51.54819107055664 12097.525390625 51.552337646484375 24822.453125 51.555824279785156 14405.1826171875 51.558982849121094 8430.4111328125 51.5629768371582 23679.53515625 51.56573486328125 10449.146484375 51.56709289550781 9935.5185546875 51.5698356628418 7334.07568359375 51.573699951171875 20897.646484375 51.578102111816406 10354.3515625 51.58075714111328 5994.3681640625 51.58447265625 16468.73828125 51.5871696472168 6387.82177734375 51.58857345581055 6107.775390625 51.591060638427734 5275.16064453125 51.59526824951172 11893.396484375 51.600040435791016 5578.39453125 51.605865478515625 6989.90673828125 51.60837936401367 3726.333251953125 51.616920471191406 4725.0224609375 52.06843948364258 4284.89208984375 52.0713005065918 4816.68359375 62.65601348876953 3597.8701171875 62.71446990966797 4031.757568359375 62.72855758666992 5250.53955078125 62.79415512084961 3604.15625 66.1161117553711 5564.49658203125 66.11943054199219 8598.7333984375 66.123291015625 7953.4345703125 66.1343765258789 19594.859375 66.13846588134766 9268.8955078125 66.14263153076172 6852.251953125 66.14927673339844 26196.560546875 66.15807342529297 11265.59765625 66.16130065917969 18999.64453125 66.16737365722656 18064.203125 66.17115020751953 7546.64990234375 66.17438507080078 18248.404296875 66.17829132080078 12372.294921875 66.18202209472656 7095.5966796875 66.18501281738281 6045.091796875 66.193359375 11253.0068359375 66.19831085205078 9010.646484375 66.20185089111328 3495.609375 66.20602416992188 16972.576171875 66.21379089355469 7190.720703125 66.21702575683594 5697.83984375 66.22135162353516 18963.41796875 66.22501373291016 6673.1044921875 66.22942352294922 5253.60986328125 66.23336791992188 6229.2255859375 66.23706817626953 14662.4287109375 66.2415542602539 4894.13232421875 66.24544525146484 4066.289306640625 66.24864196777344 6520.87451171875 66.25279235839844 11357.8154296875 66.26830291748047 7977.35302734375 66.28446197509766 4486.146484375 67.01986694335938 6121.6044921875 70.96598052978516 10310.05859375 76.56700897216797 4313.02294921875 77.67832946777344 3927.959716796875 79.73875427246094 4608.41748046875 81.0354232788086 428255.9375 81.2700424194336 3397.66650390625 81.67703247070312 3432.818359375 85.54425048828125 15055.4482421875 88.0337142944336 7049.5673828125 88.04026794433594 11625.8994140625 88.04767608642578 9203.30859375 88.05680084228516 4634.2470703125 88.0640869140625 15242.2041015625 88.0817642211914 15497.7744140625 88.08788299560547 5882.4140625 88.09690856933594 11468.201171875 88.10175323486328 11380.51171875 88.11370086669922 10422.130859375 88.13050842285156 5464.06298828125 88.1374282836914 5187.56640625 88.14434814453125 9464.203125 88.15003967285156 10381.14453125 88.16175842285156 4657.53466796875 88.16796875 10056.71484375 88.17434692382812 8938.6806640625 88.19181823730469 6583.7685546875 88.19801330566406 5844.73046875 88.22244262695312 4644.69482421875 88.24632263183594 4424.5166015625 89.01422882080078 8010.7744140625 97.61656951904297 3780.052734375 101.97184753417969 3780.138671875 107.22248840332031 3533.455810546875 122.9672622680664 4421.07275390625 122.98883819580078 9173.31640625 122.99701690673828 9771.1669921875 123.01699829101562 10282.3642578125 123.0238037109375 4483.48974609375 123.0351791381836 8429.0908203125 123.04822540283203 6369.5322265625 123.05729675292969 5653.56396484375 123.0704574584961 5884.681640625 123.08106994628906 10784.044921875 123.09700012207031 4963.6318359375 123.1208724975586 11534.2099609375 123.16230010986328 6373.76220703125 123.17314910888672 3479.988525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675939 PEPMASS=125.025398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_3_dimethyl_maleic_anhydride_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_3_dimethyl_maleic_anhydride [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C(=O)OC1=O)C INCHI=InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 INCHIAUX=MFGALGYVFGDXIX-UHFFFAOYSA-N PUBMED=13010.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675939 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675939 SCANS=546 50.99599075317383 3816.807861328125 51.465206146240234 7590.28955078125 51.467742919921875 6164.14208984375 51.4713249206543 8399.9404296875 51.473445892333984 10701.0703125 51.47588348388672 14240.6689453125 51.478187561035156 15710.607421875 51.48192596435547 16292.1904296875 51.48423767089844 19482.748046875 51.486839294433594 25092.48828125 51.48890686035156 25518.013671875 51.49169921875 22976.40625 51.4951057434082 23785.5625 51.50020980834961 35189.4296875 51.50224304199219 29616.01953125 51.5064811706543 35359.00390625 51.508949279785156 29217.92578125 51.51107406616211 14468.1591796875 51.51311492919922 12322.765625 51.51589584350586 22247.11328125 51.52284622192383 14774.7890625 51.52519607543945 22908.4375 51.528133392333984 29660.064453125 51.53232955932617 6117.88525390625 51.534149169921875 8201.103515625 51.536277770996094 10468.580078125 51.53911590576172 26168.703125 51.543392181396484 4262.83935546875 51.54607009887695 5272.90673828125 51.551483154296875 22536.87890625 51.55540084838867 9618.7978515625 51.55705261230469 12957.751953125 51.55895233154297 10236.158203125 51.56234359741211 24229.544921875 51.56772232055664 13581.8623046875 51.569766998291016 12347.091796875 51.5731315612793 19447.830078125 51.57643127441406 6677.2109375 51.5786018371582 10798.0205078125 51.58034896850586 7947.5830078125 51.58387756347656 12415.5361328125 51.58961868286133 8507.2607421875 51.591426849365234 8694.796875 51.59479904174805 9729.6435546875 51.5981559753418 3909.54345703125 51.60028839111328 5283.748046875 51.60234451293945 6060.0390625 51.60551071166992 8731.9326171875 51.610958099365234 5795.37451171875 51.61354446411133 5041.21337890625 51.62148666381836 4413.0419921875 51.62416076660156 4827.60400390625 51.62736892700195 4356.79296875 52.06446838378906 5180.84033203125 52.0733642578125 4446.64111328125 52.07621383666992 3921.016845703125 53.30316925048828 3495.50830078125 58.16746520996094 3655.22509765625 58.36415481567383 3442.286865234375 58.36912155151367 4121.275390625 63.78255844116211 3587.81787109375 66.11371612548828 5719.3759765625 66.1186752319336 7434.439453125 66.12228393554688 9522.5009765625 66.12586212158203 11696.3408203125 66.12967681884766 19094.146484375 66.13684844970703 13752.42578125 66.14116668701172 11190.19921875 66.14590454101562 27461.36328125 66.15177154541016 18035.83203125 66.15845489501953 24903.302734375 66.1650161743164 7014.1357421875 66.16939544677734 8152.71923828125 66.17523193359375 9934.58984375 66.17950439453125 16941.08984375 66.18267822265625 17747.07421875 66.18565368652344 10092.361328125 66.19001007080078 11904.6669921875 66.19892883300781 8127.07958984375 66.20487213134766 11937.1083984375 66.21005249023438 9732.7236328125 66.21339416503906 5477.28955078125 66.220703125 12205.669921875 66.22313690185547 6726.9736328125 66.22569274902344 8674.51953125 66.22903442382812 5122.48828125 66.23222351074219 6396.98193359375 66.236572265625 9112.0048828125 66.2412338256836 7765.3037109375 66.2445068359375 8898.630859375 66.25227355957031 5457.46533203125 66.2567367553711 9060.826171875 66.25989532470703 4819.7568359375 66.26913452148438 3878.4609375 66.2726058959961 4255.20556640625 66.28440856933594 4335.3388671875 70.96577453613281 9531.2109375 74.98030090332031 4633.11865234375 76.07138061523438 3628.75439453125 78.90887451171875 3884.430908203125 80.56979370117188 4812.5361328125 81.03539276123047 226794.5625 85.52188110351562 4181.53369140625 85.53572082519531 14177.310546875 85.54068756103516 8432.2216796875 85.5497817993164 4124.2509765625 88.03300476074219 8148.99365234375 88.03850555419922 10182.87109375 88.04638671875 5255.9638671875 88.05091094970703 11041.7744140625 88.058837890625 13625.4375 88.06202697753906 15681.3671875 88.06749725341797 8382.3623046875 88.07321166992188 10151.626953125 88.07794189453125 13768.876953125 88.10266876220703 11059.3037109375 88.11051940917969 11773.787109375 88.11524963378906 5288.85791015625 88.12630462646484 8838.8447265625 88.13584899902344 5395.4345703125 88.15361022949219 8607.5322265625 88.177734375 10316.7890625 88.20246124267578 7054.6103515625 88.22631072998047 5141.10546875 88.25113677978516 3810.86181640625 89.00997161865234 5536.92626953125 100.94654083251953 4603.365234375 122.95295715332031 4507.1240234375 122.96769714355469 4942.41748046875 122.9776382446289 5616.89794921875 122.9859619140625 15142.1904296875 123.00450134277344 8788.69921875 123.01756286621094 6288.22900390625 123.02613830566406 6906.1640625 123.04193878173828 6617.81787109375 123.05513000488281 9926.74609375 123.06693267822266 9716.7412109375 123.09777069091797 9315.7255859375 123.13654327392578 8290.2275390625 123.177001953125 5968.07421875 123.2164535522461 5701.41357421875 END IONS BEGIN IONS TITLE=CCMSLIB00006675940 PEPMASS=153.019592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675940 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675940 SCANS=777 55.0575065612793 47691.43359375 55.542869567871094 90089.59375 55.54558181762695 95551.96875 55.55488967895508 257653.3125 55.55745315551758 231403.359375 55.56224060058594 220729.421875 55.56474304199219 213510.734375 55.56731414794922 303602.125 55.56926345825195 270948.46875 55.5743522644043 312010.5 55.57701873779297 153924.546875 55.57923889160156 272485.8125 55.582035064697266 152095.296875 55.58694076538086 286778.8125 55.59069061279297 207845.609375 55.59836959838867 139103.125 55.603031158447266 159968.34375 55.61130142211914 183317.375 55.61448287963867 95482.765625 55.61756896972656 147359.484375 55.623374938964844 218803.328125 55.626312255859375 95994.515625 55.62969207763672 148780.53125 55.63569259643555 162720.390625 55.63850784301758 85825.6484375 55.64174270629883 78477.90625 55.6475830078125 116327.765625 55.65033721923828 78087.765625 55.6536979675293 83864.015625 55.65938949584961 75447.703125 55.84276580810547 43721.203125 61.12456130981445 50998.2890625 62.395877838134766 66603.953125 62.97593307495117 46710.92578125 63.11622619628906 47096.92578125 65.04002380371094 1171694.125 67.019287109375 243211.5 67.87777709960938 55954.3515625 71.35224914550781 90631.421875 71.35540771484375 138105.671875 71.35940551757812 56513.33984375 71.36550903320312 115513.6875 71.36953735351562 195831.828125 71.37271118164062 208602.328125 71.3799057006836 148581.515625 71.38336944580078 168476.578125 71.38682556152344 118080.328125 71.39772033691406 145164.046875 71.4034652709961 118080.7109375 71.41070556640625 74562.8203125 71.41567993164062 63449.21875 71.42076873779297 61448.234375 71.42497253417969 99238.0234375 71.42928314208984 67131.0625 71.43447875976562 130410.484375 71.43853759765625 69169.375 71.4429931640625 106600.0859375 71.44717407226562 54204.5 71.45112609863281 119905.0546875 71.45567321777344 64828.25 71.46642303466797 45104.87109375 71.47008514404297 70087.65625 71.48320770263672 48355.9140625 71.48719787597656 55903.91015625 71.98921966552734 49792.36328125 85.23295593261719 186865.875 85.98181915283203 65159.3515625 86.70864868164062 52817.34375 94.98551177978516 56663.546875 94.99136352539062 55648.66796875 95.01741790771484 153945.71875 95.03353881835938 164477.125 95.04108428955078 56557.90234375 95.0526123046875 90685.203125 95.06431579589844 100760.1640625 95.0740966796875 84621.125 95.08744049072266 85685.15625 95.09712982177734 76478.265625 95.1042251586914 76217.1171875 95.11316680908203 100329.6875 95.1306381225586 81998.1953125 95.14006042480469 70014.4921875 95.24707794189453 53294.67578125 108.94528198242188 74878.8203125 108.95545196533203 85773.1796875 108.9728012084961 107605.0703125 108.97969818115234 109691.34375 108.9865951538086 130083.8125 108.99314880371094 116241.59375 108.99659729003906 141446.75 109.0001449584961 165930.796875 109.00321960449219 149761.6875 109.00691986083984 189315.0 109.01058197021484 228329.5 109.01720428466797 222582.390625 109.0297622680664 40311740.0 109.04065704345703 157903.734375 109.04457092285156 207562.875 109.04827880859375 228367.703125 109.05532836914062 221243.375 109.06201171875 153332.53125 109.06526184082031 131459.171875 109.06884002685547 118562.25 109.07220458984375 122163.5859375 109.07901000976562 80667.8125 109.08271026611328 91695.4609375 109.08558654785156 65559.15625 109.10013580322266 77791.53125 132.70556640625 109221.8046875 132.71693420410156 63338.33203125 132.72659301757812 98098.890625 132.74755859375 130719.21875 132.79788208007812 84859.375 132.81417846679688 73057.1015625 132.84693908691406 75293.9765625 135.00901794433594 949287.875 143.6261749267578 49125.84765625 163.883056640625 51374.03125 END IONS BEGIN IONS TITLE=CCMSLIB00006675941 PEPMASS=307.046082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675941 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675941 SCANS=774 70.58496856689453 3221.08056640625 71.3539047241211 5396.6455078125 71.36582946777344 4423.154296875 71.37303924560547 12815.7451171875 71.37857055664062 4743.73291015625 71.38236236572266 8790.052734375 71.38986206054688 14386.5068359375 71.39764404296875 15047.6640625 71.40184020996094 9555.806640625 71.40740203857422 10754.1484375 71.41222381591797 4285.67041015625 71.4146728515625 4724.6201171875 71.4214096069336 11166.5146484375 71.43221282958984 8313.9541015625 71.4377670288086 12453.0673828125 71.44377899169922 4459.70703125 71.44923400878906 6460.55419921875 71.45413208007812 6180.82861328125 71.45698547363281 4284.9560546875 71.46104431152344 7285.3671875 71.47532653808594 4706.27392578125 71.47832489013672 3991.115234375 71.51434326171875 3912.720947265625 80.8813247680664 4206.01123046875 82.99844360351562 4427.07568359375 85.22667694091797 11905.7255859375 86.24473571777344 4020.309814453125 86.36914825439453 4774.423828125 95.01427459716797 5521.21484375 95.0329360961914 9204.0947265625 95.04132080078125 15185.595703125 95.05322265625 9674.30078125 95.06083679199219 7200.79443359375 95.06690216064453 5434.09912109375 95.080322265625 6709.2607421875 95.08889770507812 10373.05859375 95.09844207763672 7891.67236328125 95.10673522949219 5684.95654296875 95.11644744873047 7869.5751953125 95.12367248535156 7404.9853515625 95.13186645507812 3784.213623046875 95.1374740600586 5904.37890625 95.1440200805664 7341.6513671875 95.15018463134766 3508.754638671875 95.17134857177734 4819.76904296875 95.17723846435547 4813.9150390625 95.20399475097656 6266.0693359375 95.99378204345703 3666.556884765625 102.33251190185547 4047.810791015625 107.84121704101562 4025.924072265625 117.90605926513672 4032.27197265625 128.7412567138672 3634.92626953125 131.24205017089844 5884.390625 132.73704528808594 9563.80859375 132.78688049316406 8861.89453125 132.81100463867188 5931.4091796875 132.82760620117188 8252.1005859375 132.84666442871094 4760.81396484375 132.8908233642578 5527.49462890625 136.89199829101562 4039.667724609375 153.0195770263672 59940.15625 158.12289428710938 4861.83740234375 181.52212524414062 4052.275146484375 192.31982421875 5002.93994140625 198.274169921875 15083.2666015625 198.35707092285156 11430.5517578125 198.38397216796875 7497.20947265625 198.4213409423828 7167.05810546875 198.42787170410156 7387.197265625 198.45016479492188 5964.12060546875 198.4998779296875 7338.75048828125 198.90867614746094 7248.66796875 199.70030212402344 8218.5986328125 206.20263671875 4829.13330078125 232.1175994873047 3918.0478515625 246.1042938232422 3652.515380859375 260.2688293457031 4207.0751953125 260.974365234375 10902.4892578125 271.2008056640625 10794.83984375 271.2244873046875 3937.370361328125 272.7462158203125 3868.045654296875 280.1781005859375 4191.89599609375 283.86053466796875 17128.232421875 314.73095703125 4345.61669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675942 PEPMASS=329.028137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675942 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675942 SCANS=771 85.2330551147461 14972.6396484375 88.40457153320312 5743.32275390625 94.93113708496094 4209.40966796875 94.9848861694336 4788.9853515625 95.01164245605469 8282.015625 95.02452850341797 15656.5263671875 95.03538513183594 9595.091796875 95.04331970214844 10402.8818359375 95.05345916748047 7361.162109375 95.06798553466797 4657.76171875 95.07771301269531 8400.4326171875 95.09577178955078 8243.888671875 95.10307312011719 5674.30126953125 95.12427520751953 7007.11962890625 95.12773132324219 6241.81884765625 95.15100860595703 5389.6015625 95.15409851074219 5138.1357421875 96.72248077392578 3636.49951171875 101.27388000488281 4825.48291015625 102.46880340576172 3624.821044921875 109.02984619140625 25310.97265625 126.95393371582031 4137.18310546875 131.24502563476562 4789.7021484375 132.71295166015625 8419.71484375 132.7335662841797 6699.1689453125 132.7421875 5008.7724609375 132.75047302246094 4744.70068359375 132.75762939453125 6748.95361328125 132.79669189453125 5367.72509765625 132.82171630859375 4503.6484375 132.82980346679688 6616.15625 138.03463745117188 4145.03271484375 138.04359436035156 4728.033203125 153.0194549560547 866048.3125 157.43544006347656 4667.84130859375 159.76025390625 4490.4638671875 175.95111083984375 4442.0478515625 192.32376098632812 7014.2978515625 198.22723388671875 7497.02001953125 198.23330688476562 7620.98046875 198.2689666748047 7484.43359375 198.3137969970703 6771.90771484375 198.324951171875 5082.17626953125 198.36573791503906 7246.18505859375 198.38792419433594 7976.44189453125 198.406494140625 5053.91650390625 198.42929077148438 7498.41552734375 198.4644775390625 4015.71826171875 198.91026306152344 8230.1455078125 199.69766235351562 12458.677734375 203.3108367919922 4686.6259765625 206.19920349121094 9828.181640625 219.94992065429688 3980.035400390625 239.46673583984375 4295.365234375 250.29396057128906 4496.58642578125 260.23236083984375 4088.4208984375 271.2074279785156 10062.9443359375 277.5821533203125 4796.091796875 279.8504638671875 5012.47607421875 280.9559326171875 5247.26318359375 281.642578125 4685.5361328125 282.10198974609375 4423.0048828125 283.86151123046875 17508.078125 285.0257263183594 13351.908203125 327.6658935546875 6119.05224609375 327.814208984375 4584.8173828125 327.84967041015625 5914.55615234375 328.0190124511719 5182.47216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675943 PEPMASS=153.019424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675943 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675943 SCANS=845 55.58700942993164 10569.375 55.5909309387207 4895.5791015625 55.595664978027344 14054.970703125 55.599124908447266 27025.62890625 55.60107421875 25106.6640625 55.605403900146484 9671.7080078125 55.610591888427734 21733.208984375 55.613582611083984 11102.1875 55.61805725097656 12779.849609375 55.624935150146484 26322.396484375 55.627593994140625 11866.4375 55.63163757324219 6678.32373046875 55.64055633544922 14923.0615234375 55.64299774169922 16409.037109375 55.64794158935547 13974.7607421875 55.65077209472656 5377.39306640625 55.65342330932617 12935.640625 55.65652084350586 7706.02294921875 55.65852737426758 12740.087890625 55.6627311706543 4179.92626953125 55.665592193603516 14455.1630859375 55.668479919433594 13624.5830078125 55.672237396240234 12732.9208984375 55.67761993408203 6227.505859375 55.68035125732422 4604.8740234375 55.68202209472656 5167.27099609375 55.68455505371094 12423.392578125 55.696712493896484 11534.0693359375 55.699527740478516 4855.2265625 55.70879364013672 9586.3330078125 55.71162033081055 6149.84228515625 55.7209358215332 6743.6982421875 55.75961685180664 3653.633056640625 57.62226486206055 3821.036865234375 59.11610412597656 3740.9326171875 65.04014587402344 10444.1962890625 66.07152557373047 3569.291015625 68.49807739257812 4827.31689453125 71.40614318847656 9087.642578125 71.41072082519531 14200.7294921875 71.41639709472656 6200.294921875 71.42427825927734 10593.2373046875 71.4279556274414 13584.3583984375 71.43101501464844 9616.31640625 71.43522644042969 6875.884765625 71.43680572509766 6471.22998046875 71.44613647460938 14461.4033203125 71.45101165771484 10122.609375 71.45768737792969 6006.12060546875 71.46289825439453 12344.09375 71.46795654296875 6599.4931640625 71.47150421142578 5617.01611328125 71.47881317138672 7719.328125 71.4830093383789 14181.69140625 71.487060546875 9477.435546875 71.49629974365234 8514.5009765625 71.50066375732422 10271.6298828125 71.50435638427734 4893.85498046875 71.51408386230469 7855.5576171875 71.52935028076172 3757.737060546875 71.53258514404297 5726.67041015625 71.54976654052734 6354.54443359375 71.5647964477539 4185.7021484375 71.56745910644531 3675.333740234375 85.22447967529297 10493.505859375 86.22315979003906 3902.540771484375 88.38545989990234 5748.62744140625 95.06803894042969 11116.4990234375 95.08944702148438 8626.1630859375 95.0950698852539 11511.7119140625 95.10474395751953 10466.7197265625 95.11531829833984 5384.55712890625 95.12107849121094 3775.480224609375 95.13423919677734 8415.7041015625 95.14280700683594 6605.28076171875 95.15552520751953 4641.4658203125 95.1742935180664 11356.4453125 95.20111083984375 6470.85302734375 95.23332977294922 5423.8623046875 95.23872375488281 4149.544921875 102.7057113647461 5129.21875 109.02971649169922 582512.9375 131.2445831298828 7329.12255859375 132.8059539794922 6599.89111328125 132.81431579589844 9203.4755859375 132.84970092773438 6176.73291015625 132.87229919433594 6225.03759765625 132.89913940429688 10547.4501953125 132.92005920410156 6315.31982421875 132.94552612304688 6312.560546875 135.0087890625 15660.2919921875 149.31179809570312 3886.587158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675944 PEPMASS=307.046326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675944 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675944 SCANS=758 71.36302947998047 5745.17041015625 71.3676986694336 7412.4892578125 71.37261199951172 6745.7998046875 71.37674713134766 4209.994140625 71.38079071044922 11288.015625 71.3847885131836 11648.3583984375 71.39041137695312 17108.818359375 71.39854431152344 10070.77734375 71.404296875 16074.4716796875 71.40937042236328 7432.2900390625 71.41496276855469 7469.8505859375 71.42283630371094 8387.6337890625 71.43353271484375 6446.07861328125 71.43973541259766 11899.294921875 71.45639038085938 9424.251953125 71.46253967285156 6830.0966796875 71.46695709228516 5953.388671875 71.4735336303711 5715.38623046875 71.48918914794922 4984.60107421875 75.7704849243164 3714.622314453125 77.18766021728516 3775.931396484375 79.67830657958984 3529.94482421875 79.89830780029297 4742.9443359375 82.00942993164062 3515.708740234375 83.2032241821289 3332.343505859375 84.81452941894531 4093.451904296875 85.21766662597656 7565.5244140625 85.22394561767578 14246.2783203125 88.77806091308594 3414.015380859375 93.8589096069336 3428.205322265625 95.01336669921875 4972.2421875 95.02580261230469 6749.109375 95.03218841552734 7093.27197265625 95.04100036621094 14093.275390625 95.04703521728516 4836.00830078125 95.05396270751953 8025.42822265625 95.06245422363281 7744.86181640625 95.06591033935547 5711.44287109375 95.07112121582031 5408.623046875 95.0785903930664 8210.09765625 95.09002685546875 7317.1162109375 95.11642456054688 8469.625 95.12110900878906 8274.03515625 95.14201354980469 6003.61376953125 95.14608764648438 5403.16845703125 95.1517562866211 4357.25341796875 95.1789779663086 4970.671875 102.72593688964844 5084.08984375 106.05310821533203 4242.99169921875 118.8891830444336 6022.62548828125 124.1458969116211 4123.5458984375 131.26287841796875 3642.1123046875 131.88084411621094 4322.6767578125 132.73341369628906 9502.998046875 132.74319458007812 8221.49609375 132.76055908203125 8006.4716796875 132.77626037597656 6659.75048828125 132.78683471679688 5750.41845703125 132.82244873046875 6653.59521484375 132.86297607421875 4820.05712890625 135.36778259277344 3922.00927734375 136.9231414794922 4310.748046875 137.90933227539062 4283.62744140625 153.01953125 71429.421875 153.21731567382812 4578.97314453125 166.60678100585938 4063.796875 167.00692749023438 4694.2978515625 173.91123962402344 3848.17333984375 181.7477569580078 5571.48681640625 192.3528594970703 5073.06787109375 198.25668334960938 7723.9765625 198.27723693847656 9569.5859375 198.3123321533203 6991.3828125 198.33412170410156 9407.740234375 198.35963439941406 9418.2763671875 198.41632080078125 10397.4609375 198.49754333496094 8454.345703125 198.5816650390625 8534.7548828125 198.86581420898438 7829.8740234375 199.6529541015625 7893.24658203125 206.1818084716797 5149.91796875 213.26583862304688 3801.844482421875 226.32823181152344 4179.09326171875 236.74961853027344 4968.8720703125 260.9507751464844 7064.0830078125 271.2452697753906 9692.3583984375 271.2704162597656 5700.05419921875 279.1819763183594 3457.90185546875 279.8418884277344 3862.227294921875 280.882080078125 5319.1298828125 280.98919677734375 4580.19677734375 283.8633117675781 12188.69921875 289.9476318359375 3770.9072265625 305.749755859375 3846.250732421875 319.23681640625 4662.81640625 END IONS BEGIN IONS TITLE=CCMSLIB00006675945 PEPMASS=329.027802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675945 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675945 SCANS=750 85.22592163085938 10091.2119140625 95.01773071289062 5401.67529296875 95.0242691040039 5010.97509765625 95.04460906982422 12955.1123046875 95.05094909667969 6469.5576171875 95.05984497070312 6798.54931640625 95.072265625 6851.654296875 95.07734680175781 4173.60791015625 95.09624481201172 12183.0283203125 95.11780548095703 5892.14111328125 95.1315689086914 8871.650390625 95.14374542236328 6932.82958984375 95.14879608154297 5806.55810546875 95.15862274169922 7094.29736328125 95.18675994873047 4629.77978515625 95.1944351196289 5617.703125 95.24718475341797 4330.6884765625 98.82270050048828 3914.78125 109.0297622680664 24607.126953125 121.78890991210938 3594.626953125 131.27134704589844 4552.8740234375 132.69412231445312 4145.3271484375 132.73768615722656 9786.06640625 132.75234985351562 6025.4580078125 132.76199340820312 3790.62841796875 132.7686767578125 6520.4951171875 132.78175354003906 4740.5556640625 132.79440307617188 5354.06640625 132.84323120117188 8070.396484375 132.85577392578125 7748.31884765625 132.90216064453125 4794.35302734375 132.9779815673828 3608.8662109375 153.0194091796875 864390.0 166.12991333007812 4388.001953125 167.01345825195312 4008.650146484375 173.4576873779297 4920.955078125 190.80979919433594 3627.016357421875 190.99769592285156 4926.0830078125 191.05169677734375 9635.9814453125 191.11065673828125 44791.578125 191.17955017089844 7233.77001953125 191.20111083984375 4684.1787109375 191.2371826171875 5350.31689453125 192.36343383789062 5179.44384765625 198.26950073242188 7451.27685546875 198.2901611328125 8939.373046875 198.31781005859375 7467.6591796875 198.352783203125 10757.1015625 198.4266815185547 9211.486328125 198.45233154296875 11409.021484375 198.478515625 4755.0166015625 198.56491088867188 5727.140625 198.6472930908203 4442.13623046875 198.7748565673828 3922.12841796875 198.8618621826172 6833.05224609375 199.65472412109375 7501.87353515625 202.32803344726562 3993.17578125 223.38589477539062 4881.0009765625 224.6741180419922 4364.208984375 260.95654296875 6218.208984375 271.17999267578125 4240.396484375 271.21636962890625 6039.7568359375 271.2398376464844 3998.813720703125 271.2644348144531 6850.08984375 273.60693359375 5877.2802734375 279.9237976074219 5840.4921875 280.3096008300781 4276.6904296875 280.8017883300781 4692.6748046875 280.89068603515625 4767.52099609375 283.8625183105469 13956.9345703125 285.02484130859375 13234.55859375 294.57037353515625 4139.35595703125 327.9927062988281 6496.42626953125 328.0995788574219 5968.60791015625 330.0677795410156 4475.3056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006675946 PEPMASS=153.019409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675946 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675946 SCANS=839 55.66170883178711 6869.79150390625 55.66409683227539 7926.24169921875 55.669857025146484 10109.8671875 55.67384719848633 13200.9423828125 55.67597198486328 21555.46875 55.67886734008789 9147.6572265625 55.681854248046875 18314.0078125 55.68691635131836 23097.892578125 55.68940734863281 21801.81640625 55.69381332397461 22485.630859375 55.69673538208008 18206.484375 55.69888687133789 13147.94921875 55.70161819458008 22047.548828125 55.70436096191406 10005.107421875 55.70771026611328 14081.06640625 55.713436126708984 10656.337890625 55.71792984008789 6460.44384765625 55.72048568725586 12278.0791015625 55.72224044799805 10665.017578125 55.725791931152344 5989.17578125 55.728511810302734 8113.47265625 55.73357009887695 12647.25 55.73792266845703 14080.734375 55.740867614746094 10314.2490234375 55.74538040161133 12197.5126953125 55.749759674072266 10618.22265625 55.75288391113281 11450.603515625 55.75748062133789 5825.42626953125 55.76202392578125 9332.6982421875 55.76509094238281 5868.3408203125 55.76935577392578 6454.83642578125 55.77418518066406 9289.51953125 55.777427673339844 5284.49609375 55.797584533691406 4962.28564453125 57.78404998779297 4456.3671875 58.30923843383789 4382.8203125 65.04007720947266 12644.998046875 65.34092712402344 4996.5107421875 67.12297058105469 4858.9599609375 69.33757019042969 3630.3671875 71.50477600097656 4582.556640625 71.50763702392578 9940.6259765625 71.51213836669922 8039.513671875 71.51533508300781 8807.697265625 71.51850891113281 6849.4091796875 71.52306365966797 14001.3623046875 71.52520751953125 13290.1376953125 71.52825164794922 13142.95703125 71.533447265625 11127.564453125 71.5401611328125 13638.4169921875 71.54473114013672 14841.4306640625 71.54950714111328 4874.29931640625 71.55077362060547 5011.7001953125 71.55504608154297 6190.5361328125 71.55840301513672 10865.6220703125 71.572265625 5307.77099609375 71.5766830444336 8499.6142578125 71.57962799072266 7350.443359375 71.592529296875 8651.201171875 71.59757995605469 11061.826171875 71.6017837524414 6072.81396484375 71.60773468017578 5226.23291015625 71.6153564453125 7295.048828125 71.63308715820312 5329.017578125 71.64251708984375 4382.607421875 71.66796112060547 5723.380859375 74.63982391357422 3460.08349609375 82.14193725585938 3497.958740234375 85.21269226074219 5721.83447265625 85.2186279296875 11793.2041015625 85.22593688964844 4785.9619140625 86.20233154296875 4479.84814453125 88.95938110351562 4159.654296875 95.20362091064453 7195.60693359375 95.2182846069336 8983.4296875 95.22049713134766 9220.54296875 95.22676849365234 11060.5302734375 95.23323059082031 5773.6611328125 95.24304962158203 10997.1748046875 95.25027465820312 9978.068359375 95.27153015136719 4781.0087890625 95.29696655273438 6564.60595703125 95.30329132080078 5247.54736328125 95.320068359375 5939.48974609375 95.33124542236328 6564.09423828125 95.34767150878906 3909.840087890625 95.34990692138672 3809.3603515625 95.35814666748047 5628.91796875 95.38606262207031 4943.10693359375 102.70902252197266 3735.770263671875 109.02973175048828 593960.0 131.10267639160156 4996.76171875 131.25201416015625 6281.50439453125 132.99417114257812 9034.6025390625 133.02061462402344 10080.1865234375 133.0328369140625 7620.5615234375 133.0425262451172 3553.301025390625 133.08314514160156 5075.7197265625 133.091796875 3829.10302734375 133.10911560058594 9642.55078125 133.11907958984375 5466.0849609375 133.15155029296875 4888.8095703125 135.00888061523438 21331.8828125 138.00173950195312 3902.469482421875 139.3695526123047 3569.230712890625 145.68319702148438 3735.5546875 151.4475860595703 3241.9765625 151.45294189453125 3551.438720703125 152.94078063964844 3733.682861328125 160.8946533203125 3883.1904296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675947 PEPMASS=307.045959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675947 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675947 SCANS=757 71.48633575439453 5908.373046875 71.49140930175781 8562.955078125 71.49618530273438 6248.06494140625 71.50382232666016 8745.7734375 71.50838470458984 10623.255859375 71.51232147216797 17140.322265625 71.51815032958984 9443.263671875 71.52193450927734 9420.6298828125 71.53097534179688 15301.6416015625 71.53540802001953 13178.7255859375 71.5395736694336 10062.16015625 71.54509735107422 5071.10302734375 71.55057525634766 9945.9287109375 71.5561752319336 5386.595703125 71.56168365478516 10405.3603515625 71.56698608398438 8623.3876953125 71.56986999511719 6994.79931640625 71.58070373535156 6534.98828125 71.58492279052734 6385.5205078125 71.58729553222656 4956.2958984375 71.59364318847656 7281.46728515625 71.59867858886719 7116.28857421875 71.61591339111328 5806.9150390625 71.63396453857422 4298.1767578125 74.29656219482422 4051.46923828125 74.4748306274414 4000.47998046875 80.46681213378906 4015.52685546875 81.98468017578125 3525.062255859375 85.20954132080078 12487.6982421875 85.21572875976562 4545.8505859375 85.21844482421875 4471.13671875 86.33880615234375 3647.932373046875 88.72804260253906 4657.443359375 95.1774673461914 5401.6982421875 95.19559478759766 8283.01953125 95.2035140991211 9455.205078125 95.2092056274414 9779.6376953125 95.22372436523438 6562.51025390625 95.23175048828125 12433.1142578125 95.23968505859375 6848.1845703125 95.2478256225586 7154.11669921875 95.26121520996094 9686.3720703125 95.27764129638672 6063.5478515625 95.28571319580078 9039.9453125 95.31195068359375 6455.0 95.32178497314453 4613.64794921875 95.32743072509766 5571.23876953125 95.33843231201172 4158.82421875 97.35961151123047 3512.70556640625 131.2410888671875 4990.00634765625 132.95755004882812 8756.9091796875 132.96897888183594 10409.84375 132.9940643310547 7255.9814453125 133.0105438232422 7604.20166015625 133.03070068359375 5705.57421875 133.035888671875 5746.185546875 133.05068969726562 8921.3955078125 133.09117126464844 4973.41259765625 133.10821533203125 7094.73291015625 138.00653076171875 4813.8017578125 144.52459716796875 4267.4912109375 153.01951599121094 79450.2265625 166.9893341064453 4847.708984375 183.93092346191406 4115.2841796875 184.08192443847656 4103.88427734375 192.32040405273438 5871.09521484375 198.58999633789062 5267.3349609375 198.61083984375 9423.685546875 198.63320922851562 6870.0068359375 198.6599578857422 5376.40966796875 198.6880645751953 9652.8251953125 198.71951293945312 5252.15478515625 198.7353057861328 6733.51806640625 198.7555389404297 3708.001708984375 198.7859344482422 8440.8271484375 198.80323791503906 4174.833984375 198.86683654785156 8095.4765625 198.94264221191406 5037.982421875 199.63702392578125 7990.84326171875 206.15870666503906 6105.013671875 211.94480895996094 4551.4658203125 260.920654296875 7051.6357421875 271.2001953125 7801.26171875 271.2251281738281 4352.130859375 280.1663513183594 4069.287353515625 283.0393981933594 6058.21337890625 283.8639221191406 15299.201171875 287.543212890625 4506.10546875 293.91534423828125 3905.65185546875 311.0211181640625 4698.09521484375 END IONS BEGIN IONS TITLE=CCMSLIB00006675948 PEPMASS=329.027954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675948 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675948 SCANS=750 85.19953918457031 4536.39892578125 85.20865631103516 4242.056640625 85.21289825439453 11631.4033203125 93.95075225830078 4247.00634765625 95.17729187011719 3978.59375 95.18474578857422 7066.5458984375 95.19804382324219 7447.84716796875 95.2037124633789 4841.0439453125 95.2139663696289 12429.8984375 95.22431945800781 8512.0732421875 95.2452163696289 6330.91552734375 95.25411224365234 6368.767578125 95.26366424560547 8654.4326171875 95.28755187988281 9125.88671875 95.2953109741211 7047.36474609375 95.31465148925781 9294.396484375 95.3315200805664 5934.1474609375 95.34300231933594 5191.279296875 95.35884094238281 5409.5234375 102.71542358398438 4227.41162109375 109.02933502197266 19604.087890625 132.9748992919922 9423.0185546875 133.01834106445312 5283.01708984375 133.02764892578125 5251.021484375 133.03466796875 4406.22265625 133.06394958496094 4899.546875 133.0911865234375 8007.67138671875 133.111328125 5666.56591796875 151.02755737304688 4157.29443359375 153.01942443847656 863356.0625 154.95440673828125 3740.029296875 175.0462188720703 3321.29638671875 191.0340118408203 5234.70458984375 191.05210876464844 4747.58837890625 191.10768127441406 38357.41796875 191.16981506347656 6727.4091796875 191.600341796875 4248.41015625 192.32745361328125 6982.00732421875 198.6284942626953 8694.513671875 198.708251953125 12519.6787109375 198.7777557373047 9290.5234375 198.79884338378906 11437.9951171875 198.81610107421875 4334.900390625 198.83790588378906 4120.416015625 198.91928100585938 9156.1455078125 199.63792419433594 9461.67578125 228.44068908691406 3547.74462890625 231.0421142578125 4729.66796875 239.9761199951172 3946.501953125 256.902099609375 4274.98876953125 260.9443359375 6516.20556640625 271.2112121582031 8825.2255859375 273.6079406738281 5669.3251953125 280.9676208496094 4865.953125 283.8629150390625 10656.07421875 285.0247802734375 14736.76953125 328.4859619140625 6200.80029296875 328.71527099609375 6093.23779296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675949 PEPMASS=153.019547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675949 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675949 SCANS=725 54.960636138916016 6095.7021484375 54.96370315551758 13241.927734375 54.96914291381836 10539.28515625 54.97170639038086 14535.068359375 54.976871490478516 37726.94140625 54.97902297973633 20096.484375 54.98267364501953 20820.50390625 54.98813247680664 42051.28125 54.99422836303711 27997.22265625 54.99702453613281 31955.17578125 55.002357482910156 25820.83203125 55.00733184814453 26954.28125 55.01032638549805 25754.849609375 55.01236343383789 14206.4287109375 55.0179443359375 17007.0859375 55.02078628540039 15538.1787109375 55.02251434326172 14249.40234375 55.026737213134766 14057.5595703125 55.030296325683594 18028.263671875 55.032108306884766 11877.359375 55.03688430786133 20959.1171875 55.04302215576172 20124.990234375 55.04582214355469 8468.58984375 55.0487174987793 21800.607421875 55.05472183227539 19402.93359375 55.0604248046875 17528.017578125 55.066986083984375 12406.9794921875 55.070064544677734 5304.5224609375 55.07225799560547 11810.1982421875 55.07869338989258 10501.5615234375 55.084232330322266 9441.9345703125 63.24590301513672 6058.80859375 65.0400161743164 220239.09375 67.01933288574219 37593.609375 67.54570770263672 5464.6318359375 67.54864501953125 4799.86865234375 67.55101013183594 6351.07861328125 67.77513885498047 6463.58251953125 70.60765075683594 16447.46484375 70.61104583740234 14299.537109375 70.61773681640625 12379.7177734375 70.62550354003906 27680.08203125 70.63054656982422 18378.787109375 70.63468933105469 19849.880859375 70.63850402832031 15605.5302734375 70.64244079589844 9353.939453125 70.64749908447266 15720.7216796875 70.65444946289062 19458.232421875 70.66497802734375 11552.802734375 70.67320251464844 9448.6318359375 70.67852020263672 11276.8046875 70.68190002441406 8501.328125 70.68940734863281 13150.9189453125 70.69659423828125 7532.9501953125 70.70000457763672 9145.314453125 70.70223999023438 8266.7626953125 70.7064208984375 14334.001953125 70.71075439453125 5761.41650390625 70.71366119384766 6630.4140625 70.72364044189453 9366.142578125 83.48646545410156 5771.42724609375 85.26799011230469 13475.2529296875 85.2829360961914 6378.04931640625 85.33956146240234 7079.87646484375 94.00172424316406 7273.20703125 94.00625610351562 6364.931640625 94.02207946777344 12041.26171875 94.02879333496094 17902.4375 94.04157257080078 16294.59375 94.05740356445312 10527.3896484375 94.0682373046875 12617.94140625 94.08283233642578 11425.2626953125 94.11038208007812 8715.4169921875 94.12028503417969 9260.255859375 94.13651275634766 5757.8447265625 94.13993072509766 6352.763671875 94.14675903320312 7485.86181640625 95.20091247558594 8015.087890625 97.25422668457031 6318.22119140625 98.73395538330078 6425.7099609375 101.04572296142578 6014.1796875 103.71304321289062 6414.96484375 104.46819305419922 5617.21533203125 108.89739227294922 9193.3408203125 108.93162536621094 13677.88671875 108.9521713256836 15706.0087890625 108.95549774169922 12333.8271484375 108.95873260498047 9311.412109375 108.96243286132812 17766.775390625 108.96575927734375 14343.6796875 108.96923065185547 13202.1455078125 108.97271728515625 19997.451171875 108.97608184814453 17322.0859375 108.9795150756836 18158.55859375 108.98316955566406 25301.583984375 108.98604583740234 17743.1171875 108.99002075195312 26206.009765625 108.99313354492188 21394.259765625 108.99690246582031 35067.4140625 109.00006866455078 28921.412109375 109.00366973876953 34903.25 109.00711059570312 39129.03515625 109.01058197021484 45756.828125 109.01380920410156 42110.21484375 109.0174789428711 44110.62890625 109.02975463867188 7379484.5 109.04130554199219 32890.1015625 109.0450668334961 53117.73828125 109.04815673828125 38843.12109375 109.05184936523438 45473.08984375 109.05501556396484 32030.828125 109.05879974365234 36606.65234375 109.06193542480469 25991.98828125 109.06555938720703 26123.9375 109.06904602050781 24928.15625 109.07244110107422 23461.828125 109.07588958740234 20582.041015625 109.07926940917969 17768.513671875 109.08287811279297 18080.705078125 109.08616638183594 16622.583984375 109.08980560302734 20262.28125 109.0926742553711 12954.630859375 109.10360717773438 14828.4072265625 109.10663604736328 9976.4833984375 109.13470458984375 12539.65625 127.54039764404297 6635.51220703125 131.19459533691406 9309.7939453125 131.30813598632812 7349.8349609375 131.3204345703125 15650.400390625 131.3323974609375 7298.06689453125 131.34169006347656 10279.39453125 131.3642578125 14790.310546875 131.40921020507812 9353.658203125 131.41831970214844 8220.1298828125 131.46139526367188 9856.28125 131.47158813476562 7751.3369140625 135.00897216796875 167259.90625 138.1939697265625 5845.740234375 145.4033660888672 6633.15869140625 151.9467010498047 7197.68408203125 152.86871337890625 10984.578125 152.87362670898438 16679.908203125 152.90269470214844 14722.8515625 152.90798950195312 18974.31640625 152.9311065673828 27153.001953125 152.93670654296875 23633.208984375 152.95980834960938 30430.689453125 152.9652862548828 40206.359375 152.9712371826172 36578.265625 152.97682189941406 49306.78515625 152.98255920410156 49200.0 152.98822021484375 57969.10546875 152.9939727783203 55187.89453125 152.999755859375 52795.37109375 153.00587463378906 50456.98046875 153.01951599121094 8813925.0 153.03977966308594 49219.9609375 153.04541015625 65092.9375 153.0513916015625 51239.33203125 153.05674743652344 55952.81640625 153.06280517578125 38684.2109375 153.0682830810547 46483.25 153.07994079589844 30535.0234375 153.08555603027344 33809.86328125 153.09112548828125 30797.2109375 162.10256958007812 5920.47509765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675950 PEPMASS=307.046478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675950 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675950 SCANS=715 70.60411834716797 5122.2041015625 70.61680603027344 3742.13671875 70.62124633789062 11916.3056640625 70.62443542480469 8186.13525390625 70.63060760498047 7849.79345703125 70.63935089111328 23299.154296875 70.6436767578125 5344.62841796875 70.64686584472656 6890.9912109375 70.65235137939453 10657.9814453125 70.65632629394531 12343.15234375 70.660400390625 12145.318359375 70.6664810180664 5165.1640625 70.67074584960938 9601.5556640625 70.6744384765625 8391.5732421875 70.68124389648438 6280.76806640625 70.68693542480469 8944.205078125 70.69538879394531 8175.30078125 70.6995849609375 5112.52099609375 70.7073745727539 5368.8076171875 70.70977020263672 5607.24365234375 70.71328735351562 7079.62646484375 70.7178955078125 6793.19970703125 70.7244644165039 4945.8544921875 70.73062133789062 5922.4033203125 70.736083984375 6023.60791015625 70.75252532958984 4972.5234375 72.21102142333984 4512.91064453125 77.71833801269531 3388.848876953125 80.809814453125 3614.087646484375 85.19854736328125 4023.156494140625 85.2228775024414 4640.201171875 85.25758361816406 4748.49072265625 85.263916015625 12138.912109375 85.26959991455078 8117.951171875 85.2770004272461 5286.7861328125 88.0309066772461 4674.6904296875 94.01245880126953 5452.1103515625 94.01905822753906 8097.53515625 94.04132843017578 11957.3349609375 94.04615783691406 9920.0009765625 94.06031036376953 10372.1533203125 94.0664291381836 7841.7060546875 94.07678985595703 5943.7548828125 94.0813980102539 6308.177734375 94.08892822265625 5816.1591796875 94.0962142944336 5250.306640625 94.09898376464844 5317.90087890625 94.11361694335938 5790.53857421875 94.12728118896484 7250.2607421875 94.13706970214844 4728.775390625 94.15438079833984 7224.50048828125 94.1812744140625 4459.3193359375 95.20664978027344 4440.197265625 98.2160873413086 3625.96728515625 129.92018127441406 3582.504638671875 131.20274353027344 5354.8935546875 131.34349060058594 9371.8330078125 131.36831665039062 6566.4228515625 131.3801727294922 7163.27490234375 131.40408325195312 4472.78173828125 131.41110229492188 5849.8896484375 131.43386840820312 8993.2197265625 131.4798126220703 9008.095703125 141.95272827148438 3913.935302734375 153.01947021484375 138444.125 155.3139190673828 4110.9794921875 167.01539611816406 5640.26611328125 182.5084991455078 4064.73876953125 192.260986328125 8504.3076171875 194.553466796875 3691.4599609375 196.1799774169922 10179.353515625 196.20555114746094 9643.474609375 196.2576446533203 9233.908203125 196.286376953125 9487.673828125 196.30532836914062 5609.572265625 196.3173828125 4366.064453125 196.3517608642578 10475.4775390625 196.39732360839844 6765.291015625 196.43295288085938 8673.76171875 196.5135955810547 5508.98828125 196.59535217285156 4478.5888671875 199.12442016601562 7534.958984375 199.93844604492188 7270.69482421875 206.19264221191406 4786.0146484375 206.24029541015625 4747.04541015625 240.82559204101562 3891.552734375 260.9624938964844 6868.60986328125 271.11724853515625 11519.640625 279.62506103515625 5394.673828125 279.7408752441406 4648.27783203125 283.0075988769531 3863.203125 283.11114501953125 5682.37353515625 283.8647155761719 19712.1328125 END IONS BEGIN IONS TITLE=CCMSLIB00006675951 PEPMASS=329.027771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675951 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675951 SCANS=711 85.25138092041016 3831.54443359375 85.26097869873047 6276.34716796875 85.26778411865234 11908.392578125 85.28091430664062 6998.458984375 87.9549331665039 3925.860107421875 88.49976348876953 3934.9033203125 94.013671875 7588.40380859375 94.03797912597656 10536.9384765625 94.0436019897461 9758.2890625 94.05743408203125 12970.005859375 94.06407928466797 7883.9287109375 94.07386016845703 9547.6689453125 94.0864028930664 5863.2177734375 94.09718322753906 8889.7392578125 94.11027526855469 5901.4912109375 94.12367248535156 5329.45654296875 94.13524627685547 7084.2763671875 94.16075897216797 4630.70556640625 94.17662811279297 5049.97998046875 94.18753814697266 5295.9130859375 94.19526672363281 4577.7294921875 109.02967071533203 18854.609375 116.57138061523438 3740.278076171875 131.32904052734375 6924.171875 131.33944702148438 10642.5458984375 131.36337280273438 8755.7158203125 131.37716674804688 5564.193359375 131.386474609375 5586.87939453125 131.42994689941406 7188.6494140625 131.47621154785156 6308.255859375 131.49195861816406 5588.505859375 131.51954650878906 4638.13720703125 145.10769653320312 3780.87890625 153.01954650878906 795280.8125 154.68099975585938 3878.8818359375 156.763671875 4099.830078125 160.56954956054688 3748.235595703125 165.98556518554688 5257.22412109375 171.12413024902344 5125.19140625 182.87625122070312 4045.373291015625 190.9342498779297 3965.18017578125 190.994384765625 5044.30810546875 191.04893493652344 8103.1484375 191.11203002929688 43369.94921875 191.18038940429688 9478.1796875 191.2283477783203 4887.51123046875 191.25689697265625 5270.33154296875 191.28094482421875 4210.0146484375 191.28732299804688 4203.767578125 192.29867553710938 5188.4091796875 196.1746368408203 7860.40625 196.20274353027344 7433.2421875 196.22071838378906 7946.25341796875 196.2549591064453 9440.07421875 196.281982421875 7224.7021484375 196.3064727783203 6415.30615234375 196.34242248535156 6064.787109375 196.3753204345703 6979.95458984375 196.39053344726562 5524.1640625 196.429443359375 6804.43115234375 196.51141357421875 5069.064453125 199.12667846679688 5095.55810546875 199.94203186035156 7401.169921875 236.6018524169922 4015.083740234375 260.955322265625 5526.1123046875 271.1678161621094 7891.30517578125 279.5946044921875 4154.76171875 279.88916015625 3590.623046875 279.95452880859375 4855.40625 283.86407470703125 16118.2822265625 285.0260314941406 15730.42578125 324.2830810546875 4713.91552734375 324.40655517578125 5499.83251953125 330.6170654296875 4509.11865234375 333.40142822265625 4121.36767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006675952 PEPMASS=153.019547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675952 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675952 SCANS=707 54.973175048828125 14519.099609375 54.97651672363281 29001.828125 54.98002624511719 21262.236328125 54.9849967956543 40806.359375 54.9885139465332 57905.43359375 54.99271774291992 43346.30078125 54.99617385864258 61482.57421875 54.9991455078125 65277.81640625 55.004940032958984 80377.3046875 55.00875473022461 26632.3203125 55.012752532958984 51239.98046875 55.01530456542969 50165.53515625 55.01926803588867 27658.31640625 55.02226638793945 80183.8984375 55.02506637573242 36204.73828125 55.027687072753906 51905.08984375 55.030479431152344 50671.26953125 55.035465240478516 48412.34375 55.03885269165039 26732.396484375 55.04253387451172 51521.38671875 55.05104064941406 22233.142578125 55.056087493896484 39344.07421875 55.059417724609375 25746.6640625 55.06251525878906 29383.15234375 55.068206787109375 36177.95703125 55.07151412963867 38427.2734375 55.074153900146484 27462.875 55.0799446105957 28976.26953125 55.083370208740234 33829.40234375 55.0858154296875 16109.9140625 55.087646484375 10222.716796875 55.092044830322266 27931.12109375 55.09540557861328 17494.568359375 65.04003143310547 479084.4375 66.34270477294922 12200.197265625 67.01921081542969 88981.8359375 70.6240234375 25166.48046875 70.63031005859375 32255.33203125 70.63504028320312 24521.044921875 70.64031219482422 56602.58203125 70.64865112304688 44423.87890625 70.65909576416016 28578.134765625 70.6641616821289 35808.46484375 70.66767883300781 28841.99609375 70.67292022705078 50564.46484375 70.67575073242188 28661.794921875 70.68515014648438 47762.40234375 70.69160461425781 31429.150390625 70.70364379882812 30972.513671875 70.7110366821289 15119.294921875 70.72288513183594 36114.00390625 70.72843170166016 16294.900390625 70.74038696289062 24145.140625 70.75090789794922 14609.16796875 70.75680541992188 17183.9375 73.48567962646484 11082.6806640625 74.52599334716797 12125.416015625 85.25921630859375 12739.443359375 85.2652587890625 43702.45703125 85.27661895751953 13560.16796875 93.99657440185547 13644.58203125 94.01753997802734 11850.5302734375 94.02438354492188 20867.427734375 94.03282928466797 19514.5703125 94.04261779785156 26283.423828125 94.04695129394531 31340.474609375 94.05428314208984 20757.716796875 94.06063842773438 23924.1875 94.07196807861328 32003.234375 94.0843734741211 26431.916015625 94.09092712402344 25633.95703125 94.10206604003906 27239.3984375 94.1100082397461 27801.92578125 94.13565826416016 15019.7490234375 94.14189910888672 18828.927734375 94.1676254272461 20562.361328125 94.19452667236328 20553.751953125 95.2188491821289 15473.73046875 96.24837493896484 11383.3486328125 108.91791534423828 24952.931640625 108.92080688476562 13991.1181640625 108.93173217773438 27424.654296875 108.94537353515625 25241.5625 108.94837951660156 19338.36328125 108.95561218261719 26996.677734375 108.9585952758789 19485.033203125 108.96597290039062 34699.65625 108.96916198730469 28058.875 108.97230529785156 23597.001953125 108.976318359375 44345.87890625 108.97953033447266 38434.28125 108.98297119140625 39295.515625 108.98636627197266 40677.375 108.9900894165039 56663.95703125 108.99288940429688 40265.5078125 108.99681091308594 58424.1796875 109.00033569335938 69452.5 109.00337219238281 57245.46484375 109.0072250366211 85464.078125 109.01042175292969 79477.265625 109.01395416259766 97700.2265625 109.01768493652344 106932.6796875 109.02978515625 15001762.0 109.04130554199219 58947.7265625 109.04491424560547 87705.234375 109.0484619140625 102996.65625 109.05150604248047 71690.015625 109.05536651611328 82194.6328125 109.05844116210938 57968.765625 109.06214904785156 60166.953125 109.0655746459961 54201.44140625 109.0689697265625 46721.8828125 109.07234954833984 41503.46875 109.07600402832031 45222.24609375 109.07917785644531 35337.5234375 109.08285522460938 37837.859375 109.08617401123047 31358.775390625 109.0898208618164 38651.92578125 109.0928955078125 26238.451171875 109.09608459472656 20584.5546875 109.10017395019531 32736.140625 109.10346984863281 25579.212890625 109.10671997070312 20482.603515625 109.12438201904297 27800.115234375 116.3298568725586 12326.5498046875 131.2175750732422 15122.8447265625 131.33285522460938 16985.310546875 131.3467254638672 22646.138671875 131.36634826660156 25629.95703125 131.38914489746094 28479.373046875 131.40548706054688 22050.009765625 131.43536376953125 15528.814453125 131.44651794433594 14523.392578125 131.4878387451172 15748.171875 131.5050048828125 12961.697265625 135.00904846191406 310162.1875 152.46434020996094 12703.0068359375 152.4716796875 13822.763671875 152.87466430664062 15475.9404296875 152.8795166015625 36623.15234375 152.9654541015625 71261.6015625 152.9710235595703 82526.7109375 152.97689819335938 78504.28125 152.98252868652344 103790.1640625 152.98825073242188 99830.4140625 152.99395751953125 115794.9453125 153.00001525878906 117020.3046875 153.01956176757812 16873176.0 153.03964233398438 95751.609375 153.04556274414062 100924.4140625 153.05108642578125 118263.9765625 153.0570831298828 81751.6796875 153.06256103515625 105994.8671875 153.1144256591797 34646.5703125 153.11973571777344 47137.42578125 153.9604034423828 11530.216796875 153.9651336669922 10288.69921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675953 PEPMASS=307.046387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675953 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675953 SCANS=699 70.62290954589844 10062.5498046875 70.62698364257812 10685.17578125 70.63996124267578 17406.751953125 70.6439208984375 12890.0 70.65097045898438 10899.1357421875 70.65451049804688 7759.400390625 70.66321563720703 10652.9736328125 70.66801452636719 7646.06396484375 70.67431640625 18415.17578125 70.68739318847656 8855.126953125 70.69458770751953 10619.73828125 70.70457458496094 13263.5078125 70.70818328857422 7102.8095703125 70.71223449707031 11189.564453125 70.72025299072266 5812.64453125 70.72901916503906 4608.68994140625 70.73162841796875 6528.18017578125 70.73706817626953 7657.1923828125 70.75021362304688 5795.88623046875 70.75298309326172 5578.05322265625 70.76649475097656 6640.5771484375 70.79011535644531 4520.4384765625 72.3768310546875 4097.95947265625 73.01010131835938 3763.176025390625 84.13457489013672 3968.411376953125 85.08602905273438 3611.447998046875 85.25321960449219 5916.9873046875 85.265380859375 13774.91796875 88.4972152709961 5793.04638671875 93.67517852783203 3667.552001953125 94.01872253417969 6666.2548828125 94.0240707397461 4451.2109375 94.04511260986328 12866.349609375 94.0505142211914 9108.5595703125 94.0616455078125 7555.16357421875 94.06766510009766 5043.9873046875 94.06999206542969 6098.59033203125 94.08075714111328 4956.3125 94.08799743652344 5857.56884765625 94.09038543701172 6057.99560546875 94.11357879638672 9876.6376953125 94.12361145019531 4972.44287109375 94.12963104248047 3688.717529296875 94.14067077636719 8846.8193359375 94.15532684326172 8668.2451171875 94.167236328125 5041.4482421875 94.18196868896484 5642.51611328125 94.20795440673828 5916.8388671875 94.23587036132812 5718.1923828125 94.26616668701172 3931.34375 95.22367858886719 4496.08251953125 102.69042205810547 4759.5927734375 104.18589782714844 4561.77783203125 129.5084228515625 4327.99755859375 131.30223083496094 3741.829833984375 131.34718322753906 11093.80859375 131.39149475097656 7171.1552734375 131.42750549316406 6758.44580078125 131.44117736816406 8730.8740234375 131.45355224609375 6594.93798828125 131.50331115722656 5766.82666015625 131.52174377441406 4660.89599609375 153.01950073242188 193926.015625 153.72813415527344 3825.64208984375 156.24302673339844 4403.74609375 156.98406982421875 3822.1689453125 167.0181121826172 4722.14501953125 183.35525512695312 3676.0751953125 192.2918243408203 7493.7451171875 196.1824493408203 7592.53173828125 196.20101928710938 8710.3173828125 196.2328643798828 7493.97607421875 196.2638702392578 11198.623046875 196.32188415527344 6535.7666015625 196.33233642578125 6888.98388671875 196.3586883544922 7728.95361328125 196.37469482421875 3964.930419921875 196.3916015625 7086.70556640625 196.43777465820312 6779.27001953125 196.4716339111328 6181.2705078125 199.9327392578125 8571.34375 206.1961669921875 6112.6904296875 260.96856689453125 8161.5849609375 271.160888671875 11360.8603515625 273.61328125 5889.0048828125 280.6177978515625 4122.61474609375 283.8627014160156 15825.8857421875 END IONS BEGIN IONS TITLE=CCMSLIB00006675954 PEPMASS=329.02832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675954 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675954 SCANS=701 85.20954132080078 4257.3857421875 85.25814056396484 4781.79296875 85.26235961914062 11783.373046875 85.41181945800781 3650.937744140625 88.86079406738281 4488.67138671875 91.10664367675781 3602.309814453125 94.04026794433594 11440.5556640625 94.05284881591797 8349.154296875 94.06694793701172 13088.625 94.07292175292969 10032.423828125 94.08308410644531 7460.96533203125 94.08731842041016 7713.865234375 94.10148620605469 5482.52490234375 94.10838317871094 3957.037841796875 94.12564849853516 5608.10546875 94.13465881347656 8979.607421875 94.14076232910156 5997.79833984375 94.15548706054688 4372.81201171875 94.16191864013672 7078.70263671875 94.16773986816406 4695.0712890625 94.1834487915039 4069.289794921875 94.1882553100586 6646.08544921875 109.02960968017578 21186.078125 120.17050170898438 3866.9609375 122.46917724609375 4047.093994140625 131.2080841064453 5078.02197265625 131.33706665039062 6286.3486328125 131.34901428222656 7587.34130859375 131.362060546875 5781.67724609375 131.3756103515625 10911.4150390625 131.39260864257812 6669.03857421875 131.40682983398438 5872.4892578125 131.41957092285156 5435.88427734375 131.44287109375 4254.11474609375 131.48129272460938 3420.109619140625 131.4888153076172 5324.3701171875 131.53187561035156 4611.8525390625 136.1205291748047 4432.3046875 153.01942443847656 715273.625 171.94943237304688 3662.4345703125 179.90257263183594 4883.833984375 191.02908325195312 8606.9560546875 191.04852294921875 6725.85302734375 191.10226440429688 41545.875 191.16688537597656 9711.201171875 191.233154296875 7670.87744140625 192.26976013183594 5396.76708984375 196.1976318359375 4307.5556640625 196.21739196777344 8631.4208984375 196.2485809326172 8392.4189453125 196.27052307128906 8031.1416015625 196.2977752685547 7456.0703125 196.35191345214844 9619.96484375 196.4044952392578 4916.45166015625 196.41030883789062 4933.72509765625 196.4410400390625 7578.5927734375 196.49082946777344 4665.7138671875 196.5115966796875 5307.2607421875 196.5238037109375 5260.6064453125 196.5918426513672 4267.18994140625 199.11831665039062 5675.11767578125 199.9337158203125 7797.28125 206.19735717773438 5179.1240234375 208.79653930664062 4731.1005859375 260.73406982421875 3880.960205078125 260.93743896484375 4146.11279296875 260.9686584472656 8200.5712890625 261.0056457519531 4951.048828125 271.1278381347656 10925.4306640625 281.0615234375 4650.09130859375 283.8635559082031 17556.177734375 285.0258483886719 13901.1142578125 298.62762451171875 5092.49365234375 303.656005859375 4951.8291015625 END IONS BEGIN IONS TITLE=CCMSLIB00006675955 PEPMASS=153.01947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675955 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675955 SCANS=701 54.98518753051758 6253.5322265625 54.994239807128906 10545.8896484375 54.997108459472656 21005.744140625 54.99959182739258 12349.458984375 55.00619888305664 15649.5576171875 55.008907318115234 32197.345703125 55.01374816894531 10008.5908203125 55.01639175415039 12219.7548828125 55.020774841308594 11809.9150390625 55.02560043334961 26974.232421875 55.028839111328125 24501.5390625 55.032798767089844 11804.8515625 55.03621292114258 6638.58935546875 55.03876876831055 5717.63525390625 55.040199279785156 5594.30810546875 55.0424919128418 20980.091796875 55.04464340209961 14566.2138671875 55.04827117919922 15419.2158203125 55.05207061767578 6116.72412109375 55.0545654296875 6155.01806640625 55.06006622314453 16314.52734375 55.06769561767578 10429.5078125 55.07112121582031 11664.1689453125 55.07280731201172 9694.84375 55.078895568847656 9053.69921875 55.08195114135742 10365.5048828125 55.08500289916992 6891.75830078125 55.089988708496094 8621.318359375 55.091644287109375 9342.216796875 55.09407424926758 9580.2705078125 55.10236740112305 7436.5087890625 55.105621337890625 6852.52294921875 55.1141471862793 6631.9912109375 55.117740631103516 5162.6181640625 55.12566375732422 4735.77099609375 65.04000854492188 146838.421875 67.01927947998047 27570.115234375 70.63385009765625 5882.14599609375 70.6373062133789 6766.07373046875 70.6512451171875 15384.978515625 70.65446472167969 18570.337890625 70.66401672363281 5818.45263671875 70.67107391357422 10905.109375 70.67623138427734 17452.78515625 70.68035888671875 8480.0419921875 70.6854019165039 7751.01904296875 70.69371795654297 10879.671875 70.69662475585938 7439.435546875 70.70001983642578 10383.1845703125 70.70417785644531 5277.3095703125 70.71035766601562 12963.4873046875 70.7276382446289 8461.560546875 70.73328399658203 9023.58203125 70.73685455322266 7132.88623046875 70.74832153320312 3652.766357421875 70.75128936767578 8075.447265625 70.75489807128906 5753.86279296875 85.26543426513672 12526.4345703125 85.27824401855469 4656.98828125 88.2995834350586 3913.97509765625 94.05338287353516 4365.228515625 94.05929565429688 12225.462890625 94.06552124023438 5703.77978515625 94.07433319091797 8463.470703125 94.08589935302734 13425.32421875 94.09383392333984 9333.830078125 94.10748291015625 6097.80517578125 94.11892700195312 12317.962890625 94.12918090820312 4874.26025390625 94.14622497558594 7161.337890625 94.17687225341797 7579.46044921875 94.203369140625 5555.11962890625 94.20745086669922 3859.74072265625 108.92823791503906 7540.23486328125 108.9453125 8497.7998046875 108.94853973388672 6477.33984375 108.95897674560547 9446.67578125 108.96246337890625 10433.9775390625 108.96537017822266 7490.125 108.96943664550781 12471.640625 108.9726333618164 9635.51953125 108.97572326660156 7269.681640625 108.97987365722656 20657.818359375 108.98666381835938 19081.271484375 108.98941040039062 12549.779296875 108.9935302734375 21033.294921875 108.99652099609375 15742.0048828125 109.00027465820312 20463.828125 109.00377655029297 28310.953125 109.00656127929688 19306.16015625 109.01069641113281 33308.63671875 109.01388549804688 28865.62109375 109.01726531982422 25010.205078125 109.02973937988281 4869130.0 109.04158782958984 26616.779296875 109.0448226928711 28381.875 109.0483169555664 28323.681640625 109.0519027709961 30439.294921875 109.05504608154297 21003.43359375 109.05867767333984 21261.865234375 109.06216430664062 20900.4375 109.06542205810547 16049.1611328125 109.06900024414062 16275.1630859375 109.0723876953125 14285.3447265625 109.0760498046875 16222.78125 109.07901763916016 10589.166015625 109.08284759521484 12709.22265625 109.08634185791016 11996.388671875 109.0892562866211 8193.1328125 109.09341430664062 13133.501953125 109.10712432861328 9751.94921875 109.10983276367188 5779.17041015625 109.12081909179688 7323.74658203125 109.12358093261719 4502.8603515625 122.33686828613281 4234.44189453125 131.21646118164062 4394.83740234375 131.35899353027344 7342.1845703125 131.3678741455078 8915.5576171875 131.38145446777344 4801.9111328125 131.4035186767578 9245.3779296875 131.4383087158203 6840.72216796875 131.44837951660156 7318.23388671875 131.45706176757812 5028.765625 131.5072021484375 7202.69287109375 131.5517578125 6020.41455078125 133.14186096191406 3884.06396484375 135.0089874267578 114691.53125 140.36485290527344 3843.807861328125 142.22567749023438 4243.43505859375 152.9032440185547 5829.00439453125 152.9080352783203 15148.6328125 152.97137451171875 21736.970703125 152.97657775878906 30718.59765625 152.98828125 31582.13671875 152.993896484375 36853.0078125 153.01950073242188 5153549.5 153.0396728515625 30675.26953125 153.05128479003906 31011.40625 153.05685424804688 33663.8203125 153.06272888183594 24306.41015625 153.0684356689453 24090.251953125 153.07398986816406 23645.40625 153.1029510498047 11647.8955078125 153.1083221435547 16801.251953125 153.30975341796875 5263.548828125 153.31410217285156 5095.83544921875 161.60169982910156 4670.5947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006675956 PEPMASS=307.046326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675956 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675956 SCANS=686 70.62467956542969 4091.222900390625 70.62808227539062 4981.04150390625 70.63106536865234 6065.20947265625 70.64214324951172 5150.47314453125 70.64850616455078 10548.341796875 70.65180969238281 10118.2275390625 70.65487670898438 4023.45751953125 70.6592025756836 12238.76953125 70.66808319091797 16709.634765625 70.67495727539062 11584.4609375 70.68019104003906 15231.0908203125 70.68533325195312 6363.51611328125 70.68904113769531 6246.31689453125 70.69298553466797 7784.80810546875 70.6994857788086 6362.13427734375 70.70499420166016 7804.7724609375 70.71002960205078 8816.796875 70.71467590332031 14079.71875 70.73165130615234 11808.43359375 70.74077606201172 5355.53076171875 70.75 4538.525390625 70.75489807128906 6812.23486328125 70.75897216796875 7450.20947265625 70.7694320678711 4053.82373046875 70.77235412597656 3869.108154296875 70.80720520019531 4108.5498046875 70.9663314819336 5106.78857421875 73.14916229248047 4050.13720703125 78.31098175048828 4023.24560546875 80.68782806396484 3896.267578125 85.20622253417969 4588.03076171875 85.26079559326172 11248.3525390625 88.3391342163086 3521.171630859375 94.05105590820312 4674.63720703125 94.05433654785156 5250.31689453125 94.07109832763672 5455.8701171875 94.0800552368164 15736.04296875 94.09261322021484 9944.6083984375 94.09944152832031 6723.8720703125 94.12539672851562 9218.6884765625 94.13650512695312 6173.86328125 94.14376831054688 7941.203125 94.1518783569336 7731.33935546875 94.18363952636719 5787.38037109375 94.19389343261719 3886.826416015625 94.21135711669922 7944.248046875 94.23661804199219 4736.66259765625 94.26500701904297 4989.57177734375 110.67082214355469 4666.1474609375 111.85710144042969 4464.35791015625 131.20205688476562 5761.34521484375 131.3563995361328 4326.53076171875 131.38897705078125 7711.84716796875 131.3978271484375 7735.96435546875 131.4157257080078 6584.779296875 131.4237060546875 5392.44677734375 131.45785522460938 5837.2890625 131.466796875 7245.28271484375 131.4849395751953 6104.6201171875 131.51614379882812 5378.345703125 144.15350341796875 5074.2001953125 144.19940185546875 4153.2255859375 150.45188903808594 3837.48681640625 153.01956176757812 132984.828125 167.00621032714844 4355.5830078125 175.8958282470703 4732.25927734375 192.26156616210938 8343.056640625 196.24551391601562 6568.869140625 196.27308654785156 11463.60546875 196.3007049560547 7340.00341796875 196.34727478027344 9477.8984375 196.37548828125 9087.37109375 196.4204559326172 10284.8173828125 196.44407653808594 8754.875 196.50027465820312 4792.341796875 196.52342224121094 5731.00146484375 196.56707763671875 5599.03466796875 199.9197235107422 8524.03515625 208.04660034179688 4187.201171875 236.55638122558594 4087.058349609375 236.70794677734375 4869.33544921875 260.95074462890625 5880.55419921875 271.1123352050781 9235.400390625 281.6684265136719 3925.515380859375 281.82720947265625 4457.3544921875 283.76531982421875 3770.50830078125 283.86199951171875 13815.8876953125 286.4044189453125 4083.725341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675957 PEPMASS=329.02771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_4_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_4_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=1491.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675957 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675957 SCANS=682 85.20765686035156 4540.36279296875 85.2537612915039 7181.291015625 85.25859069824219 8267.9541015625 88.49331665039062 6320.36865234375 94.05413818359375 5755.1767578125 94.06383514404297 7974.2197265625 94.06834411621094 5294.51953125 94.07946014404297 6990.93896484375 94.09140014648438 9714.0546875 94.09832000732422 8552.8173828125 94.10535430908203 4844.82421875 94.12205505371094 9668.328125 94.13714599609375 4912.63232421875 94.14512634277344 5733.01953125 94.158203125 4929.28955078125 94.16876220703125 7386.99267578125 94.19541931152344 7834.05859375 94.21192169189453 5181.533203125 94.22212982177734 5196.11279296875 97.09986114501953 3869.455078125 105.92453002929688 3751.603515625 109.0296401977539 17193.607421875 115.48119354248047 3867.28662109375 127.2692642211914 4728.69677734375 131.16172790527344 4061.374755859375 131.36264038085938 5641.0380859375 131.37242126464844 5374.30419921875 131.38145446777344 7035.77099609375 131.40167236328125 5741.67236328125 131.4154052734375 6022.06201171875 131.42520141601562 5827.322265625 131.44747924804688 7078.90966796875 131.46067810058594 9357.3125 131.49769592285156 5046.8662109375 131.5086669921875 4607.62548828125 131.53990173339844 4714.6875 138.02467346191406 3840.20703125 153.00584411621094 4288.345703125 153.01947021484375 758197.6875 171.10781860351562 3603.7119140625 173.49781799316406 4100.83984375 189.6996307373047 3999.13427734375 190.8519287109375 4718.90869140625 190.99322509765625 4909.42041015625 191.0039520263672 4981.34619140625 191.04151916503906 9908.705078125 191.11456298828125 43030.5546875 191.18141174316406 6420.29248046875 191.203857421875 4393.72314453125 191.2303009033203 4737.328125 193.4790802001953 3938.682373046875 196.20582580566406 6244.32666015625 196.21694946289062 6317.9423828125 196.2378387451172 6183.16552734375 196.28054809570312 9625.1689453125 196.33753967285156 6601.71142578125 196.36158752441406 7159.79150390625 196.3798370361328 9345.8427734375 196.396484375 5354.4658203125 196.4280242919922 6617.30615234375 196.44834899902344 6916.203125 196.478759765625 4999.0771484375 196.5063934326172 5087.376953125 196.5613250732422 6541.044921875 199.10922241210938 5767.87890625 199.92312622070312 8876.69921875 206.18637084960938 4640.0341796875 260.9517822265625 10191.09765625 271.09320068359375 5564.1962890625 281.7255554199219 3887.185546875 283.8647155761719 20134.11328125 285.0262451171875 11946.5849609375 324.4364929199219 4396.01318359375 324.499755859375 5610.76708984375 324.60498046875 6732.5498046875 324.68359375 4810.85009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006675958 PEPMASS=153.01944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675958 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675958 SCANS=745 55.910362243652344 5053.89990234375 55.921974182128906 17519.8828125 55.92778778076172 3529.79541015625 55.930747985839844 6248.6572265625 55.93364334106445 27593.9296875 55.9371452331543 13163.22265625 55.940372467041016 8694.42578125 55.94335174560547 17088.80078125 55.9454345703125 7758.21044921875 55.94738006591797 17010.0546875 55.950260162353516 16380.0322265625 55.95293045043945 11872.88671875 55.957523345947266 22291.419921875 55.960811614990234 8686.6240234375 55.96355056762695 6657.5791015625 55.96752166748047 10766.5146484375 55.97262191772461 18143.876953125 55.977439880371094 19921.421875 55.98139190673828 10139.845703125 55.98380661010742 8042.33837890625 55.986106872558594 17148.2890625 55.98969268798828 7095.07568359375 55.99384307861328 7281.5908203125 55.99836349487305 14478.4482421875 56.006500244140625 7752.72265625 56.010746002197266 13384.8310546875 56.015403747558594 5000.20263671875 56.01881790161133 8885.322265625 56.022308349609375 9171.4248046875 56.02472686767578 6582.1494140625 56.02894592285156 4305.9970703125 56.03108596801758 7015.3056640625 56.034332275390625 4204.41650390625 56.03688049316406 4506.19921875 56.042877197265625 6807.11865234375 62.842323303222656 4293.837890625 67.5832290649414 4702.38916015625 71.82365417480469 6214.109375 71.82884216308594 4310.07373046875 71.84091186523438 18967.333984375 71.84612274169922 10741.099609375 71.85839080810547 15260.3125 71.86652374267578 10697.4345703125 71.8738021850586 12993.423828125 71.8866958618164 7197.935546875 71.8921127319336 5821.51611328125 71.8960952758789 10180.599609375 71.90184020996094 11406.7314453125 71.91096496582031 6097.140625 71.91439819335938 6660.021484375 71.91878509521484 4793.1884765625 71.92073059082031 5311.8154296875 71.92908477783203 9686.3623046875 71.93397521972656 7460.453125 71.94171905517578 4217.80419921875 71.95137023925781 6626.7998046875 81.66775512695312 4237.6728515625 85.02986907958984 13456.71484375 85.18824005126953 4936.64013671875 85.20147705078125 10665.2412109375 94.9036865234375 3905.7236328125 95.01409149169922 11407.044921875 95.6419677734375 9962.357421875 95.65856170654297 9025.7626953125 95.66818237304688 12021.146484375 95.68126678466797 6901.26513671875 95.68655395507812 3895.306640625 95.69361877441406 6593.20947265625 95.70664978027344 9899.5068359375 95.71741485595703 6971.4658203125 95.7223892211914 7944.78369140625 95.73768615722656 5784.6162109375 95.77404022216797 8440.787109375 95.80120086669922 7509.86279296875 95.8297348022461 4865.109375 98.81483459472656 4398.69189453125 99.65974426269531 4455.29052734375 108.02204132080078 45331.09375 109.00363159179688 7944.716796875 109.0068588256836 7165.04150390625 109.01070404052734 9052.9033203125 109.01730346679688 9480.619140625 109.02973175048828 1639032.5 109.03955078125 7687.24755859375 109.04496765136719 11536.8642578125 109.0473403930664 7395.51904296875 109.05156707763672 6857.77685546875 109.05451965332031 5886.1982421875 123.0090103149414 16293.845703125 131.26715087890625 4882.115234375 133.5813446044922 5622.31103515625 133.61256408691406 7564.42236328125 133.6248321533203 6249.98681640625 133.6471710205078 8008.65087890625 133.67654418945312 7632.8671875 133.72647094726562 6360.2109375 135.00906372070312 45635.95703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675959 PEPMASS=307.046112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675959 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675959 SCANS=686 71.82589721679688 11818.4072265625 71.83026123046875 4866.3896484375 71.83268737792969 9478.197265625 71.83927917480469 10837.587890625 71.84383392333984 13781.328125 71.84739685058594 4654.8388671875 71.85011291503906 11114.779296875 71.85847473144531 4654.5771484375 71.87133026123047 7332.279296875 71.87628173828125 10319.6591796875 71.87749481201172 10295.005859375 71.88267517089844 5981.85888671875 71.88793182373047 11028.4306640625 71.8929672241211 8045.630859375 71.89833068847656 12715.2158203125 71.90266418457031 8309.2734375 71.90672302246094 8832.4326171875 71.91566467285156 7355.87646484375 71.9212417602539 7483.033203125 71.93196868896484 5003.95556640625 71.939697265625 7237.13720703125 71.99361419677734 4911.96240234375 85.20851135253906 12672.4140625 85.23070526123047 5371.4697265625 85.61034393310547 4031.6220703125 89.44945526123047 3980.348388671875 95.62654113769531 3713.2119140625 95.64185333251953 9638.00390625 95.64555358886719 9841.4853515625 95.65252685546875 7150.01171875 95.65567779541016 7461.22705078125 95.675537109375 5366.5693359375 95.69395446777344 8396.4990234375 95.71511840820312 5500.60498046875 95.72439575195312 7487.9462890625 95.74057006835938 7446.52197265625 95.76639556884766 4719.3623046875 95.7835922241211 5716.9912109375 95.81922912597656 3886.58935546875 108.02177429199219 41225.7265625 109.02969360351562 94007.4375 109.55989837646484 3873.063232421875 109.71829986572266 5205.1552734375 131.0364227294922 4384.23828125 131.25332641601562 5569.72607421875 133.57191467285156 6167.01220703125 133.58314514160156 9590.859375 133.6193084716797 6831.04345703125 133.62652587890625 7985.81396484375 133.63771057128906 4131.53662109375 133.6504669189453 6914.1435546875 133.67059326171875 4818.94384765625 133.6787567138672 5233.08740234375 133.6896209716797 6919.35400390625 133.7188262939453 4469.21728515625 133.74197387695312 4506.107421875 141.1980438232422 3589.790771484375 143.83689880371094 4683.03076171875 152.9252166748047 13282.7939453125 152.9304656982422 8349.908203125 152.9880828857422 31999.6875 152.993408203125 26675.96484375 152.9995880126953 28379.2578125 153.00521850585938 15983.03125 153.0194854736328 4490260.0 153.03924560546875 23036.140625 153.0452423095703 32918.40625 153.05062866210938 23555.107421875 153.0623779296875 25331.203125 153.06781005859375 17030.2265625 153.10829162597656 13433.16796875 153.11351013183594 6959.71728515625 156.7421417236328 4501.66748046875 166.92027282714844 6255.658203125 168.13551330566406 3685.427734375 175.04356384277344 4178.9990234375 192.335205078125 4279.3115234375 198.74105834960938 4741.28369140625 198.78509521484375 8035.23486328125 199.4873809814453 3538.354248046875 199.517578125 6368.94384765625 199.53631591796875 10851.1494140625 199.56163024902344 9951.2705078125 199.6057586669922 7834.38330078125 199.6700439453125 5166.755859375 199.70028686523438 11683.7333984375 199.78822326660156 6098.19287109375 199.81277465820312 5702.88818359375 199.84669494628906 5735.77392578125 206.0730438232422 10262.9287109375 214.08328247070312 4433.9248046875 229.4029541015625 4054.6455078125 260.81573486328125 6101.3544921875 271.2245788574219 9137.7880859375 273.6086730957031 6713.08935546875 280.90521240234375 5764.478515625 283.863037109375 14176.6201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006675960 PEPMASS=329.028107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675960 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675960 SCANS=684 85.11544036865234 3611.4638671875 85.21002197265625 10047.9951171875 85.2245864868164 6524.72705078125 88.3365707397461 3899.642578125 88.34893035888672 4455.41357421875 95.6197509765625 5099.56005859375 95.62525939941406 10697.05078125 95.63583374023438 5974.34326171875 95.6505126953125 10177.8046875 95.6622085571289 9994.3515625 95.67221069335938 12221.5732421875 95.68128204345703 6116.5693359375 95.68803405761719 5467.0458984375 95.69223022460938 4196.62158203125 95.711669921875 3700.23681640625 95.71820068359375 6581.7890625 95.72792053222656 5038.9130859375 95.74585723876953 6949.53125 95.75353240966797 5295.66064453125 95.75736999511719 4695.58837890625 95.77210235595703 5085.599609375 95.77916717529297 3945.17919921875 97.02932739257812 3534.091552734375 102.71350860595703 4069.752685546875 108.02201080322266 27501.84765625 109.02960205078125 39962.62109375 115.48609161376953 4707.16357421875 131.25521850585938 4433.07568359375 133.50668334960938 3316.87060546875 133.51271057128906 3794.669921875 133.54742431640625 6597.3662109375 133.56494140625 7147.15234375 133.58987426757812 7459.40625 133.60499572753906 7479.37060546875 133.61050415039062 8422.41015625 133.6222381591797 5920.138671875 133.65737915039062 9189.115234375 133.701171875 7098.82568359375 143.75051879882812 4015.504638671875 153.01942443847656 842061.9375 169.89854431152344 3928.8046875 190.9407501220703 3795.3056640625 190.95864868164062 4657.02197265625 190.99191284179688 4132.7939453125 191.00875854492188 5029.21484375 191.03990173339844 8413.0849609375 191.1083221435547 46255.21875 191.16294860839844 9015.31640625 191.1839141845703 7212.91162109375 191.24368286132812 5137.20556640625 191.26596069335938 4522.9697265625 191.34043884277344 3938.395263671875 192.33770751953125 5288.2275390625 192.35321044921875 3623.81396484375 198.7859344482422 6660.90869140625 199.47793579101562 4160.333984375 199.49282836914062 5416.828125 199.51815795898438 7513.59228515625 199.5654754638672 19869.26953125 199.60606384277344 8382.3779296875 199.6688232421875 8638.123046875 199.7251739501953 7028.490234375 199.75013732910156 5689.64599609375 199.98312377929688 4045.86865234375 206.07122802734375 8089.86572265625 232.583984375 4435.27880859375 240.3627471923828 6116.6357421875 260.8082275390625 9340.30078125 271.2280578613281 9143.837890625 271.2808837890625 4676.4375 273.608642578125 6693.0751953125 277.9783935546875 3984.75439453125 280.76788330078125 4708.35986328125 281.02984619140625 4329.1591796875 281.69818115234375 4801.29150390625 283.8616027832031 10405.9921875 285.0259094238281 8767.041015625 323.25262451171875 4345.3740234375 329.8703308105469 6894.390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675961 PEPMASS=153.019455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675961 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675961 SCANS=697 55.27041244506836 4249.9599609375 55.946533203125 5662.87255859375 55.950191497802734 7299.57177734375 55.953453063964844 10708.2509765625 55.95856857299805 11859.970703125 55.96211624145508 20209.7109375 55.965606689453125 25600.396484375 55.96830368041992 9107.564453125 55.9703254699707 14346.68359375 55.97334289550781 22600.99609375 55.97786331176758 30377.28515625 55.98118209838867 23296.08984375 55.98371505737305 19743.326171875 55.98740768432617 14569.8916015625 55.99024963378906 21301.509765625 55.99252700805664 27551.21484375 55.99535369873047 18692.01953125 56.00049591064453 9418.880859375 56.003089904785156 12579.025390625 56.007225036621094 7324.00927734375 56.011802673339844 18418.1796875 56.015602111816406 16285.31640625 56.019622802734375 12856.501953125 56.024147033691406 17264.83203125 56.0266227722168 11342.421875 56.02823257446289 11982.46875 56.03290557861328 9503.431640625 56.036922454833984 14904.3056640625 56.04041290283203 9970.208984375 56.04606246948242 9119.240234375 56.04941177368164 14087.4033203125 56.05246353149414 5655.88916015625 56.058048248291016 7843.10498046875 56.06184768676758 11841.40234375 56.07036590576172 5392.80859375 56.07356262207031 9058.74609375 56.08680725097656 7275.82080078125 64.1071548461914 5028.20556640625 64.83606719970703 4923.7314453125 68.99873352050781 10781.9775390625 69.9148178100586 5153.22265625 71.01417541503906 6915.841796875 71.87370300292969 7299.9873046875 71.87883758544922 13415.9736328125 71.89064025878906 14112.0859375 71.89680480957031 22896.5703125 71.90153503417969 10430.5556640625 71.90525817871094 8428.4130859375 71.91020965576172 8150.12646484375 71.91455841064453 17440.1171875 71.91863250732422 12879.240234375 71.92660522460938 11880.7109375 71.9340591430664 11967.349609375 71.9458999633789 13938.97265625 71.95079040527344 11275.427734375 71.95899200439453 8237.4765625 71.9664535522461 7822.029296875 71.9790267944336 5839.6484375 71.9839096069336 8556.9130859375 71.99629974365234 5095.0595703125 72.00157928466797 8536.3759765625 72.01898193359375 6227.09228515625 75.3771743774414 4079.403564453125 79.0192642211914 14272.048828125 81.03473663330078 19854.3515625 85.02982330322266 97014.1171875 85.19293975830078 16898.958984375 95.01419067382812 88180.2265625 95.70547485351562 8810.9833984375 95.71823120117188 12785.20703125 95.73497009277344 12874.666015625 95.7414779663086 11723.666015625 95.75959777832031 9463.98828125 95.7718505859375 8545.2138671875 95.79705047607422 8711.791015625 95.80494689941406 10601.626953125 95.83287811279297 6774.3515625 95.84819793701172 6748.7412109375 95.85982513427734 5418.6201171875 101.69569396972656 5939.95556640625 108.02210998535156 330122.8125 108.65731048583984 5009.62939453125 108.66004943847656 5081.71826171875 108.70097351074219 10388.4169921875 108.80438232421875 5612.01123046875 108.80713653564453 4425.02392578125 108.8215560913086 7245.9072265625 108.82416534423828 4417.83251953125 108.84214782714844 8193.4912109375 108.84477996826172 5014.96240234375 108.86952209472656 7855.017578125 108.87213897705078 5534.0322265625 108.88323211669922 8946.890625 108.88621520996094 7146.2373046875 108.89383697509766 12663.1201171875 108.90023803710938 10105.8203125 108.90397644042969 12543.59375 108.91439819335938 20930.91015625 108.92102813720703 12304.533203125 108.9242172241211 11900.8525390625 108.92788696289062 14126.181640625 108.93123626708984 12075.4326171875 108.93848419189453 20987.00390625 108.94515991210938 18365.515625 108.94832611083984 15580.6708984375 108.95164489746094 14274.46484375 108.95516967773438 15989.5283203125 108.95884704589844 20397.72265625 108.9620590209961 18305.212890625 108.9656982421875 21161.708984375 108.96862030029297 17707.64453125 108.97267150878906 24549.31640625 108.97537994384766 19904.85546875 108.97960662841797 34771.37890625 108.98234558105469 25019.033203125 108.98612976074219 27758.001953125 108.9898452758789 34898.22265625 108.99285125732422 29781.41015625 108.99642944335938 36861.54296875 109.00018310546875 49982.5546875 109.0035400390625 46045.34375 109.00623321533203 41549.56640625 109.0104751586914 65071.9453125 109.01387023925781 62778.65625 109.02971649169922 10401993.0 109.04167175292969 66188.3203125 109.0444564819336 57388.84375 109.04780578613281 52030.6328125 109.0517578125 65636.7578125 109.05455017089844 44947.08984375 109.05806732177734 37752.19140625 109.06198120117188 43147.5546875 109.06529235839844 38251.51171875 109.06854248046875 30800.08984375 109.0722427368164 31118.41796875 109.07553100585938 26372.505859375 109.07894134521484 23747.455078125 109.0826187133789 27370.357421875 109.08602905273438 24080.455078125 109.08904266357422 19046.7265625 109.09295654296875 20984.677734375 109.09624481201172 18694.37109375 109.09967803955078 17250.32421875 109.10325622558594 17646.232421875 109.1064453125 14895.9267578125 109.11019134521484 16761.14453125 109.11349487304688 14459.25390625 109.11702728271484 14750.7666015625 109.11991882324219 11228.708984375 109.12407684326172 16020.521484375 109.12714385986328 12201.41796875 109.13088989257812 12969.009765625 109.13394927978516 10325.6435546875 109.13761138916016 11183.4130859375 109.14128875732422 11892.2294921875 109.14371490478516 8190.318359375 109.1481704711914 12491.556640625 109.15184020996094 12827.958984375 109.1585464477539 12201.783203125 109.162109375 10965.7060546875 109.16896057128906 10769.1552734375 109.17195129394531 7445.42724609375 109.17548370361328 7313.53515625 109.17884826660156 6466.412109375 109.18281555175781 10554.55859375 109.18510437011719 7367.935546875 109.18948364257812 8159.0029296875 109.19269561767578 6825.10009765625 109.19661712646484 8384.333984375 109.2068099975586 7820.56884765625 109.21002197265625 5630.02978515625 109.21273803710938 4436.65625 109.22758483886719 7524.9267578125 109.35997009277344 8348.3701171875 113.02437591552734 5837.18701171875 123.00901794433594 94724.3046875 131.2572021484375 6053.14404296875 133.67172241210938 8002.01171875 133.6813507080078 9094.001953125 133.7069549560547 12486.1826171875 133.7197723388672 9470.6123046875 133.7227020263672 9668.8994140625 133.75172424316406 6737.15771484375 133.76632690429688 5352.453125 133.7764434814453 4621.6748046875 133.82171630859375 6571.84228515625 133.8701171875 4978.4375 137.9560089111328 7602.87353515625 153.01951599121094 1036746.6875 154.0235137939453 6332.34619140625 155.99969482421875 5190.708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675962 PEPMASS=307.046021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675962 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675962 SCANS=680 71.85003662109375 5493.18212890625 71.85767364501953 3452.55224609375 71.8629379272461 6144.9130859375 71.86726379394531 11548.8974609375 71.87175750732422 7466.14794921875 71.88414001464844 13739.4111328125 71.88778686523438 15030.1494140625 71.89157104492188 11264.234375 71.89620971679688 16565.869140625 71.90467071533203 13479.693359375 71.90969848632812 12957.291015625 71.91371154785156 11411.1884765625 71.92234802246094 6795.966796875 71.9321060180664 7511.90478515625 71.94039154052734 12943.697265625 71.94474792480469 9472.8359375 71.95235443115234 5791.84765625 71.95756530761719 10087.6533203125 71.96257781982422 10604.591796875 71.97584533691406 5504.43115234375 78.62057495117188 3236.637451171875 85.1890869140625 4770.6572265625 85.20233154296875 11598.3076171875 95.25011444091797 4354.00146484375 95.68081665039062 8358.7265625 95.70160675048828 11264.880859375 95.70846557617188 10236.978515625 95.71757507324219 7117.017578125 95.72184753417969 5824.13623046875 95.72999572753906 13232.40234375 95.73632049560547 7192.90869140625 95.75801849365234 4525.64208984375 95.76290893554688 3618.8486328125 95.77133178710938 4748.33544921875 95.78419494628906 7447.9814453125 95.7903823852539 4584.15771484375 95.81138610839844 7059.34326171875 108.02169036865234 41174.3125 109.02964782714844 76238.390625 131.25828552246094 5897.62353515625 133.61831665039062 4631.00146484375 133.65272521972656 4284.00439453125 133.66574096679688 7225.00732421875 133.69187927246094 5113.46875 133.70187377929688 7536.79931640625 133.71263122558594 6201.62060546875 133.74942016601562 4268.84716796875 133.75595092773438 5832.7236328125 133.77944946289062 6583.82763671875 152.98802185058594 27523.04296875 152.99365234375 20498.939453125 152.99945068359375 31381.310546875 153.0047607421875 14377.615234375 153.01942443847656 4034765.75 153.03826904296875 12374.462890625 153.04510498046875 34130.140625 153.05064392089844 21182.796875 153.10867309570312 6525.42041015625 153.11378479003906 15042.458984375 153.11907958984375 6809.10791015625 153.56869506835938 3778.025390625 153.57217407226562 3853.58447265625 164.58938598632812 3999.843994140625 166.92539978027344 6066.7900390625 181.9485321044922 4536.67578125 192.34442138671875 5005.9951171875 198.77166748046875 5219.419921875 199.55545043945312 10047.9169921875 199.65660095214844 10174.005859375 199.67628479003906 5489.72802734375 199.70176696777344 8760.4150390625 199.72091674804688 8423.9814453125 199.73773193359375 8414.9140625 199.7840576171875 7320.11083984375 199.7999725341797 6583.74853515625 199.82334899902344 6439.2236328125 199.86392211914062 8971.3037109375 199.88177490234375 5124.88037109375 199.96408081054688 4622.693359375 214.30735778808594 4761.875 214.50767517089844 3888.232666015625 260.8197021484375 9213.609375 271.1322326660156 3930.1083984375 271.23358154296875 11276.9599609375 280.4447937011719 4274.533203125 280.7312316894531 5456.02197265625 283.86376953125 12618.48828125 287.0151062011719 3945.526611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006675963 PEPMASS=329.029022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675963 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675963 SCANS=674 85.19998168945312 6807.99853515625 85.20657348632812 13583.25 85.22090148925781 4834.76904296875 86.76761627197266 4034.778564453125 95.6611557006836 4762.17919921875 95.66676330566406 4391.1064453125 95.68011474609375 5784.4013671875 95.69158172607422 14081.9423828125 95.70784759521484 10232.9970703125 95.71798706054688 9778.2392578125 95.72447204589844 7030.1845703125 95.73628997802734 9211.015625 95.7491683959961 5705.23876953125 95.7788314819336 8616.8994140625 95.78717803955078 6099.68505859375 95.80622100830078 9895.1513671875 95.81439208984375 4737.61083984375 96.15008544921875 4889.12548828125 103.0982437133789 4360.19921875 109.02847290039062 4556.95703125 118.48942565917969 4073.197265625 120.83430480957031 3455.4091796875 133.64178466796875 10760.3720703125 133.68470764160156 9279.5537109375 133.718994140625 7309.86572265625 133.7401580810547 7776.98046875 133.7633819580078 4828.8212890625 133.7862091064453 5318.40234375 133.80178833007812 5665.46484375 134.17535400390625 4103.330078125 134.47442626953125 4192.42333984375 153.01937866210938 127451.9296875 157.44737243652344 4699.06591796875 157.45506286621094 3251.57373046875 157.96142578125 4580.77099609375 192.3397674560547 4844.25 199.5572967529297 9676.98046875 199.615478515625 5762.01220703125 199.63729858398438 8753.193359375 199.6759796142578 7137.63525390625 199.69476318359375 11709.8154296875 199.71963500976562 4800.70751953125 199.75491333007812 8265.3525390625 199.79649353027344 10100.8046875 199.84030151367188 6401.0556640625 199.87777709960938 7841.44677734375 206.07266235351562 5985.44775390625 214.4929656982422 3961.233154296875 215.18307495117188 4698.3798828125 218.89259338378906 4223.57568359375 226.2952117919922 4006.6572265625 260.80987548828125 8144.89404296875 260.8678283691406 4103.9091796875 270.0460510253906 4714.35693359375 271.226806640625 11831.0 273.6095275878906 5716.5234375 274.69818115234375 4565.10986328125 280.19378662109375 4084.82373046875 283.8626403808594 14365.3154296875 329.96551513671875 5128.935546875 330.0467224121094 5850.49658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675964 PEPMASS=153.019424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675964 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675964 SCANS=737 55.927677154541016 6461.6884765625 55.93300247192383 10443.173828125 55.935733795166016 13492.6220703125 55.9395751953125 16022.185546875 55.942283630371094 9118.44140625 55.945152282714844 13081.23828125 55.947547912597656 23077.650390625 55.951942443847656 22018.478515625 55.95889663696289 15121.8349609375 55.96226501464844 22824.81640625 55.96656799316406 9810.5068359375 55.96940231323242 10825.513671875 55.972686767578125 23240.294921875 55.97507095336914 22993.1796875 55.97965621948242 5726.82861328125 55.984344482421875 12741.49609375 55.987369537353516 7194.25537109375 55.99016571044922 11193.9990234375 55.99429702758789 4967.38134765625 55.99686813354492 19074.494140625 56.00000762939453 6070.5654296875 56.00276184082031 7082.8291015625 56.0089225769043 13451.5986328125 56.015926361083984 10144.318359375 56.02070617675781 9091.5966796875 56.02785873413086 13163.1298828125 56.03142547607422 7358.9794921875 56.04011535644531 8562.783203125 56.041568756103516 6965.275390625 56.04465866088867 3497.593017578125 56.05272674560547 5351.3486328125 56.05432891845703 5391.5390625 56.067623138427734 3660.16162109375 56.06902313232422 3813.28466796875 70.96479797363281 4261.0859375 71.83941650390625 5923.7451171875 71.8446044921875 7693.99658203125 71.84880828857422 10445.3134765625 71.85684204101562 9900.5078125 71.85900115966797 4874.57958984375 71.86466217041016 15568.6484375 71.87410736083984 8393.4365234375 71.87782287597656 10848.466796875 71.88866424560547 11571.318359375 71.89750671386719 7564.97265625 71.9007339477539 10273.3759765625 71.9073715209961 5189.12451171875 71.91027069091797 8549.9990234375 71.91498565673828 6410.1455078125 71.91920471191406 7606.24951171875 71.92393493652344 5501.32421875 71.9283676147461 8622.1259765625 71.93852233886719 7103.39501953125 71.94600677490234 5983.1416015625 71.9491195678711 4368.9599609375 71.95606231689453 9978.6787109375 71.96704864501953 6657.529296875 71.9737319946289 5278.45263671875 71.99143981933594 6025.13037109375 78.68460845947266 4399.56689453125 85.0299072265625 19104.58203125 85.18213653564453 6490.45361328125 85.19605255126953 12845.6396484375 85.20929718017578 4905.6943359375 85.22264099121094 3808.55615234375 85.67972564697266 4155.9248046875 86.78581237792969 4148.53271484375 88.34099578857422 4594.36669921875 95.01400756835938 23646.498046875 95.658935546875 4764.9697265625 95.66434478759766 7690.4404296875 95.67515563964844 9819.32421875 95.69139099121094 6016.13134765625 95.7055435180664 10318.751953125 95.7240982055664 7707.580078125 95.73599243164062 8955.03515625 95.74254608154297 4306.70849609375 95.7469253540039 4865.3681640625 95.7519302368164 5142.0146484375 95.76131439208984 5736.72998046875 95.77347564697266 5423.59033203125 95.77934265136719 5353.78759765625 95.78759765625 5999.3671875 95.80059814453125 5176.4541015625 95.80604553222656 4084.676025390625 95.83747100830078 3815.791015625 101.38903045654297 3900.1484375 103.42010498046875 3602.033935546875 108.0219497680664 78853.7578125 108.97273254394531 5508.67236328125 108.9756851196289 4146.2578125 108.98298645019531 7272.1826171875 108.98622131347656 5870.744140625 108.98930358886719 5536.43359375 108.9931869506836 8534.9931640625 108.99658203125 8809.7880859375 108.99993896484375 8999.763671875 109.00337982177734 10416.322265625 109.00713348388672 13888.2265625 109.00943756103516 10273.7509765625 109.0137939453125 15849.734375 109.01722717285156 14647.9580078125 109.0296859741211 2610679.75 109.04170227050781 7741.93896484375 109.04463195800781 14726.328125 109.04826354980469 16146.1748046875 109.05120086669922 11427.736328125 109.0547103881836 9662.810546875 109.0586166381836 11491.5478515625 109.06133270263672 7543.9482421875 109.06533813476562 8331.81640625 109.0689468383789 8302.095703125 109.07182312011719 6510.224609375 109.07569122314453 6251.48583984375 109.07923126220703 5455.89697265625 109.08280181884766 6340.16455078125 111.57664489746094 4280.1767578125 116.06813049316406 4581.017578125 123.00877380371094 25636.02734375 128.0010223388672 3314.359375 128.0082550048828 3599.646484375 131.24888610839844 3926.88671875 131.25680541992188 5198.49755859375 132.46563720703125 4441.52978515625 133.61366271972656 6077.4384765625 133.62322998046875 9305.8818359375 133.64292907714844 8460.380859375 133.66390991210938 9037.7138671875 133.69874572753906 5431.13818359375 133.71266174316406 4888.3056640625 133.72483825683594 5587.1396484375 133.73406982421875 6714.81396484375 133.7800750732422 7910.20263671875 133.80335998535156 4193.62158203125 134.9402313232422 4209.88525390625 135.0086212158203 10909.9814453125 END IONS BEGIN IONS TITLE=CCMSLIB00006675965 PEPMASS=307.046173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675965 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675965 SCANS=689 71.81706237792969 8681.8017578125 71.82131958007812 5959.45068359375 71.833984375 13999.7158203125 71.83856964111328 7149.3369140625 71.84442901611328 7898.91552734375 71.84843444824219 10212.5654296875 71.85185241699219 14326.626953125 71.85723114013672 17173.453125 71.86238098144531 8298.197265625 71.86672973632812 6570.61376953125 71.87303161621094 10687.490234375 71.8799057006836 11096.2861328125 71.88391876220703 3319.866455078125 71.8888931274414 6128.0400390625 71.89306640625 12581.25390625 71.91144561767578 14095.705078125 71.9156723022461 4472.1630859375 71.91807556152344 3654.049072265625 71.9293441772461 11302.0234375 71.94738006591797 4242.53857421875 71.95305633544922 3990.572265625 71.96554565429688 6149.3134765625 83.76156616210938 3494.79736328125 85.18614959716797 7942.0927734375 85.19353485107422 10054.0400390625 89.15399169921875 4524.30419921875 95.62985229492188 9065.3994140625 95.6449966430664 10109.287109375 95.65736389160156 10029.203125 95.6662826538086 7373.05908203125 95.67648315429688 4406.95556640625 95.6895523071289 10343.3984375 95.6998519897461 4561.24560546875 95.72071838378906 9765.9990234375 95.74877166748047 7329.5517578125 95.77649688720703 9613.033203125 95.80445861816406 5832.9169921875 97.10591888427734 3711.25634765625 102.00788879394531 4156.4365234375 107.43124389648438 3700.6591796875 108.02175903320312 55839.00390625 109.02962493896484 101438.09375 109.06864166259766 4187.45361328125 125.68841552734375 3852.852783203125 131.2543487548828 4688.818359375 133.56053161621094 5998.85498046875 133.57559204101562 7543.78564453125 133.5828094482422 5137.99072265625 133.6025848388672 8882.326171875 133.6304473876953 7353.4580078125 133.66400146484375 5923.28076171875 133.7021942138672 6010.109375 144.3736572265625 3995.500244140625 152.47076416015625 4844.53173828125 152.8794708251953 9588.2373046875 152.88455200195312 7165.48876953125 152.9422607421875 16794.484375 152.94776916503906 10135.0693359375 152.9936981201172 33017.546875 152.99951171875 32923.2421875 153.00474548339844 24146.517578125 153.01937866210938 4968499.5 153.03895568847656 24737.033203125 166.9619598388672 4680.20263671875 192.3371124267578 6995.5908203125 192.58677673339844 3853.70654296875 199.49655151367188 4972.15966796875 199.53298950195312 9101.83203125 199.55081176757812 12005.39453125 199.5660858154297 10279.3525390625 199.6123046875 9740.7470703125 199.67552185058594 7279.748046875 199.7113800048828 4804.5146484375 199.7305908203125 7271.0625 199.75469970703125 4807.7841796875 199.79502868652344 4454.359375 206.12652587890625 8332.7060546875 215.8700408935547 4449.529296875 232.109130859375 4084.775390625 260.8800354003906 7473.66064453125 271.2262878417969 10919.517578125 271.27606201171875 4095.7470703125 273.6116638183594 6237.5400390625 278.8590393066406 4022.193115234375 280.0790710449219 4677.869140625 283.86334228515625 11665.4208984375 305.22650146484375 4675.16748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675966 PEPMASS=329.028076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675966 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675966 SCANS=697 85.19263458251953 12832.9599609375 85.57947540283203 5416.80615234375 88.34318542480469 4193.37353515625 95.6517333984375 4846.3349609375 95.66668701171875 4184.04345703125 95.6824722290039 14528.3017578125 95.69084167480469 6892.41259765625 95.69898223876953 5758.02880859375 95.7095718383789 14071.9814453125 95.7174072265625 9376.5810546875 95.7297134399414 7650.1015625 95.74140167236328 5365.673828125 95.75687408447266 9763.6845703125 95.7647705078125 4366.36376953125 95.77069091796875 5623.546875 95.78108215332031 6496.43359375 95.80640411376953 4707.36474609375 96.32402801513672 4315.5654296875 98.4319839477539 3300.392333984375 99.8593521118164 3828.82470703125 108.0215072631836 31832.27734375 109.02957153320312 37261.796875 124.27760314941406 4792.7470703125 127.16876220703125 3875.28662109375 131.26165771484375 4501.978515625 131.27069091796875 3299.82275390625 133.62730407714844 9265.8876953125 133.6400146484375 4373.05615234375 133.64649963378906 4796.1728515625 133.6600341796875 5463.57080078125 133.67213439941406 5789.65673828125 133.68359375 6256.26904296875 133.68951416015625 5467.40869140625 133.70791625976562 8202.2939453125 133.73233032226562 5189.38671875 133.75120544433594 3911.117431640625 133.77847290039062 5308.74365234375 150.10134887695312 3703.88671875 153.01939392089844 895766.5 166.95846557617188 5555.048828125 171.06158447265625 5841.5458984375 183.74009704589844 4295.626953125 187.20864868164062 4429.26123046875 192.34786987304688 4577.24560546875 192.35903930664062 4170.7724609375 198.77023315429688 7976.9296875 199.54954528808594 11379.5419921875 199.60174560546875 5678.91064453125 199.62814331054688 8368.1572265625 199.65475463867188 5312.380859375 199.68856811523438 8697.3134765625 199.70736694335938 6372.19970703125 199.7353057861328 6626.8681640625 199.7611846923828 4979.65771484375 199.78668212890625 6783.6142578125 199.86753845214844 6386.58056640625 199.9307861328125 4602.13818359375 200.0302734375 4746.80712890625 206.12034606933594 5318.4248046875 239.18475341796875 3440.447509765625 256.0730895996094 4297.3798828125 260.8709411621094 6948.302734375 271.2109375 7659.62109375 271.2454833984375 8938.0634765625 276.5187072753906 3982.009765625 276.5491027832031 4529.38330078125 278.8652648925781 3975.572021484375 279.7340087890625 4693.0771484375 279.9391174316406 4356.625 280.9448547363281 4451.12890625 283.4913330078125 3914.30712890625 283.861083984375 14683.50390625 285.02374267578125 9229.564453125 293.03875732421875 4150.95166015625 326.4734191894531 4555.51806640625 330.1255187988281 6228.27294921875 END IONS BEGIN IONS TITLE=CCMSLIB00006675967 PEPMASS=153.019623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675967 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675967 SCANS=622 55.06819152832031 24435.36328125 55.07575607299805 38104.83984375 55.07875442504883 51075.44921875 55.08198547363281 31742.763671875 55.0877685546875 114829.1328125 55.09071731567383 140634.828125 55.0956916809082 44727.8828125 55.09970474243164 114027.6796875 55.10240173339844 139413.171875 55.104949951171875 75761.578125 55.107975006103516 49326.47265625 55.11064529418945 60154.02734375 55.1141242980957 160315.625 55.11690139770508 106279.5234375 55.121028900146484 77307.28125 55.12385559082031 102440.625 55.12675094604492 104147.8046875 55.12946701049805 86582.6796875 55.1320915222168 43674.59765625 55.135616302490234 79253.9921875 55.14038848876953 78039.9140625 55.142696380615234 64023.0234375 55.148162841796875 97394.953125 55.15265655517578 94937.3828125 55.157020568847656 36912.1875 55.16048812866211 81564.46875 55.164512634277344 57877.7109375 55.16935729980469 53113.79296875 55.1727409362793 79688.4765625 55.17616271972656 30040.5546875 55.18134307861328 53017.23046875 55.184688568115234 75181.71875 55.193485260009766 35988.80078125 55.196937561035156 38019.88671875 55.1978645324707 38904.45703125 55.20555877685547 30151.4921875 55.208309173583984 42000.89453125 69.03470611572266 26244.888671875 70.6540298461914 23991.98828125 70.74247741699219 30769.822265625 70.754638671875 56628.203125 70.75818634033203 56952.64453125 70.76412200927734 28456.318359375 70.76634979248047 44589.7734375 70.771728515625 97524.2578125 70.77510070800781 86961.140625 70.78439331054688 53968.92578125 70.7899398803711 76054.6015625 70.79515075683594 59037.16796875 70.800048828125 58380.2734375 70.80681610107422 51488.359375 70.81047058105469 40923.19140625 70.8145523071289 50460.078125 70.82105255126953 55318.40625 70.82723236083984 80186.4921875 70.83403778076172 38298.0703125 70.83870697021484 43067.12890625 70.84394836425781 53037.69921875 70.85694122314453 44094.39453125 70.86124420166016 26701.017578125 70.8692398071289 44035.0390625 70.87435150146484 34694.5625 70.88288879394531 34415.09765625 70.89242553710938 28089.6484375 72.14775848388672 27031.255859375 73.44036102294922 22973.794921875 79.01927947998047 37113.08984375 81.03480529785156 75034.96875 85.0298843383789 237296.171875 85.24633026123047 29255.4765625 85.2525405883789 42307.28125 85.25967407226562 76184.5390625 85.318603515625 27034.619140625 87.6788101196289 22880.943359375 89.49121856689453 25602.537109375 92.61820220947266 25718.17578125 94.19548797607422 46088.09375 94.21441650390625 45139.58203125 94.22109985351562 83981.5234375 94.23739624023438 53652.41015625 94.24636840820312 40675.8125 94.25286102294922 63494.67578125 94.26802825927734 35160.28515625 94.27659606933594 60681.64453125 94.28216552734375 23260.552734375 94.292236328125 29111.744140625 94.30606079101562 63335.60546875 94.32648468017578 27094.7734375 94.33338165283203 43046.84375 94.35162353515625 25794.6796875 94.36847686767578 32317.38671875 95.01414489746094 256075.65625 96.99332427978516 29398.845703125 99.00939178466797 29741.11328125 104.43566131591797 27323.72265625 108.02210235595703 1091464.25 108.94190979003906 53574.72265625 108.94485473632812 40032.28125 108.94873046875 62415.8671875 108.95198822021484 54600.30859375 108.95555114746094 60314.7421875 108.95891571044922 62690.8125 108.96231079101562 57732.5078125 108.96942138671875 92889.1953125 108.97224426269531 62429.04296875 108.97624206542969 94090.2890625 108.97965240478516 101119.359375 108.98281860351562 88595.703125 108.98653411865234 110077.5 108.98978424072266 102635.8046875 108.99341583251953 119339.9375 108.99687957763672 182541.171875 108.9999771118164 139334.65625 109.00365447998047 161424.203125 109.00696563720703 162929.28125 109.01054382324219 214108.078125 109.01424407958984 276460.75 109.02069091796875 127650.2734375 109.02973937988281 34811592.0 109.03771209716797 278543.34375 109.04147338867188 266715.78125 109.04435729980469 179827.75 109.04842376708984 223919.234375 109.05182647705078 200951.609375 109.05512237548828 161100.15625 109.05885314941406 168572.765625 109.06161499023438 108950.46875 109.06563568115234 145257.859375 109.06903839111328 128124.1484375 109.072265625 96673.6484375 109.07601928710938 110832.8671875 109.07925415039062 89639.21875 109.08271026611328 82240.3984375 109.08631134033203 87702.7265625 109.0896987915039 72290.1953125 109.09259796142578 46283.29296875 109.09676361083984 93527.7421875 109.09986877441406 60186.41015625 109.10309600830078 43272.65234375 109.10708618164062 75050.0234375 109.11003875732422 45411.48046875 109.12783813476562 57119.62109375 109.13798522949219 52416.86328125 109.14093017578125 30092.048828125 123.00902557373047 237402.71875 131.5856475830078 49438.4296875 131.59434509277344 54298.53515625 131.61558532714844 36058.58984375 131.6304473876953 68993.3984375 131.6619873046875 36179.703125 131.67803955078125 56109.3984375 131.72616577148438 42988.98828125 153.01954650878906 9573290.0 153.0395050048828 65293.68359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675968 PEPMASS=307.046112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675968 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675968 SCANS=610 70.71440887451172 4622.1484375 70.74339294433594 4579.43994140625 70.74609375 7138.61328125 70.74988555908203 6446.24755859375 70.75447845458984 8231.875 70.76040649414062 9248.5361328125 70.763427734375 12140.525390625 70.77346801757812 11436.724609375 70.77764892578125 14591.6494140625 70.78413391113281 15063.458984375 70.78865051269531 3655.002685546875 70.7917251586914 6065.14208984375 70.8009262084961 9744.1796875 70.80809020996094 10730.88671875 70.81270599365234 8154.73095703125 70.81759643554688 6732.89453125 70.82302856445312 12633.7333984375 70.830322265625 4788.099609375 70.84056091308594 11960.0068359375 70.85466003417969 9177.125 70.87141418457031 9538.3759765625 70.88902282714844 4167.1904296875 76.16877746582031 3937.033447265625 80.00202941894531 3664.935791015625 81.61540985107422 3436.376708984375 82.50012969970703 3862.404296875 85.24722290039062 5594.408203125 85.2539291381836 13034.5458984375 85.28327941894531 4820.107421875 85.2929458618164 4191.25439453125 85.35015869140625 3568.58447265625 88.27481079101562 3911.757080078125 92.50089263916016 3834.828369140625 94.1837158203125 4431.14599609375 94.19403076171875 7136.08984375 94.20366668701172 9298.6650390625 94.2141342163086 6825.1943359375 94.22023010253906 13152.857421875 94.2301025390625 11557.0458984375 94.24041748046875 6540.7041015625 94.26018524169922 9799.80859375 94.27420043945312 11554.0458984375 94.27984619140625 7022.5625 94.29344940185547 9891.2373046875 94.32058715820312 9374.3310546875 94.34781646728516 4962.2080078125 94.36421203613281 5283.2900390625 94.373046875 4870.31591796875 94.39197540283203 3728.7822265625 108.02180480957031 25564.072265625 109.02980041503906 51367.16796875 130.0858917236328 3727.682861328125 131.5916748046875 8353.912109375 131.6020965576172 6309.23388671875 131.60888671875 7857.89111328125 131.63653564453125 8087.69970703125 131.66038513183594 7050.1376953125 131.67515563964844 7541.833984375 131.6962890625 5586.943359375 131.70750427246094 4936.5048828125 131.75625610351562 4229.5615234375 152.98829650878906 21938.55078125 152.99395751953125 29092.53515625 152.99989318847656 17197.3359375 153.0195770263672 3737450.5 153.03965759277344 25536.4296875 153.04562377929688 19694.767578125 153.0510711669922 24753.626953125 165.55323791503906 4271.04931640625 166.97598266601562 4465.25341796875 167.00253295898438 8237.9775390625 173.56314086914062 4942.6474609375 192.31285095214844 8307.3876953125 195.87686157226562 3486.818603515625 196.55645751953125 10971.525390625 196.58413696289062 6704.1865234375 196.6357421875 9915.94140625 196.6632537841797 6874.5830078125 196.69915771484375 8211.0888671875 196.71507263183594 5973.1806640625 196.72885131835938 4825.7119140625 196.7454376220703 3883.151611328125 196.77330017089844 6052.056640625 196.8340606689453 7415.87939453125 196.85060119628906 6670.7919921875 196.91851806640625 5205.9091796875 196.93356323242188 4768.72705078125 199.0902557373047 7711.31591796875 199.899169921875 7828.25244140625 206.1754913330078 7724.08447265625 214.2730255126953 4905.34765625 228.28860473632812 4569.60205078125 236.95265197753906 4789.296875 254.65232849121094 4849.3818359375 260.94439697265625 6897.77978515625 271.19195556640625 13823.763671875 279.35369873046875 4223.19189453125 283.86285400390625 16556.998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675969 PEPMASS=329.027954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675969 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675969 SCANS=612 85.24520111083984 13864.2001953125 85.36685943603516 5082.66064453125 88.48482513427734 4261.00732421875 94.20127868652344 4117.1455078125 94.20641326904297 6288.455078125 94.22172546386719 4261.60546875 94.23310852050781 16567.4140625 94.24066925048828 5270.7919921875 94.24732208251953 8792.912109375 94.2590560913086 7911.16845703125 94.26476287841797 7291.12890625 94.2823486328125 9515.41015625 94.3005142211914 9360.9296875 94.3196792602539 5297.35205078125 94.32725524902344 10601.1640625 94.34251403808594 4785.4921875 94.35454559326172 6337.0849609375 94.36894989013672 5239.97607421875 108.02174377441406 28380.94921875 109.02959442138672 37577.68359375 121.4991683959961 4533.4482421875 131.6039581298828 10660.166015625 131.61544799804688 10365.9111328125 131.64739990234375 7639.87255859375 131.67047119140625 6991.74462890625 131.68545532226562 4658.92919921875 131.7055206298828 7448.23291015625 131.7176055908203 4278.56103515625 131.7522735595703 5250.90087890625 131.76376342773438 6223.21240234375 134.18064880371094 3547.9609375 147.62417602539062 4365.697265625 153.0194549560547 855061.0625 162.21189880371094 3904.538818359375 166.99693298339844 6591.81982421875 168.0021514892578 4648.24755859375 174.25576782226562 4061.7265625 190.879150390625 3366.0419921875 190.925537109375 3850.5126953125 190.97869873046875 5715.802734375 190.99868774414062 6309.04296875 191.0438995361328 9211.6708984375 191.10572814941406 44731.84375 191.1688995361328 9879.0966796875 191.18492126464844 9616.9541015625 191.22569274902344 7374.66357421875 191.25242614746094 5130.46484375 192.2921600341797 6603.14111328125 196.5716094970703 7191.74609375 196.589599609375 11790.47265625 196.6280059814453 4988.15087890625 196.65115356445312 6419.8408203125 196.67254638671875 5026.9189453125 196.69058227539062 6535.916015625 196.70596313476562 7892.63720703125 196.75216674804688 7869.814453125 196.78463745117188 6980.7568359375 196.83853149414062 8254.009765625 196.86248779296875 5605.2607421875 197.00559997558594 4571.49755859375 199.09046936035156 6744.1494140625 199.90292358398438 7558.6611328125 235.78280639648438 3936.446533203125 260.9342041015625 8447.5341796875 271.16436767578125 9942.6767578125 280.0226135253906 4899.4384765625 281.9295349121094 4619.283203125 283.8623962402344 15770.48828125 285.0265197753906 9251.794921875 325.078125 5513.76220703125 325.173828125 7393.25537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675970 PEPMASS=153.019623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675970 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675970 SCANS=623 55.07616424560547 81580.4453125 55.07778549194336 100962.2890625 55.0821647644043 78622.5859375 55.08456802368164 179665.03125 55.08811950683594 261060.078125 55.09370422363281 103043.8515625 55.09610366821289 234084.234375 55.09761428833008 134345.671875 55.10000228881836 242137.515625 55.10273742675781 186286.953125 55.107181549072266 155540.234375 55.11083221435547 300477.9375 55.117366790771484 115650.9375 55.120609283447266 96944.0078125 55.123374938964844 192951.328125 55.12588882446289 130530.578125 55.12886428833008 81827.90625 55.13208770751953 138767.8125 55.1357307434082 220278.40625 55.14070129394531 86593.6015625 55.1444206237793 126724.0703125 55.148353576660156 193435.96875 55.15229034423828 64625.3046875 55.15715789794922 117773.9140625 55.1605110168457 75703.6875 55.166404724121094 116935.046875 55.16918182373047 109547.0625 55.17385482788086 57853.40625 55.1782341003418 81937.4921875 55.180946350097656 131021.0078125 55.19049072265625 71177.9453125 55.1931266784668 99573.3828125 55.202266693115234 39738.78125 55.204959869384766 68882.1953125 55.217063903808594 54359.4609375 66.43938446044922 57456.46875 70.75144958496094 94230.5 70.75479125976562 115218.5234375 70.76339721679688 131547.5625 70.76876068115234 145872.15625 70.77200317382812 166109.3125 70.77606201171875 88371.9453125 70.77974700927734 141740.484375 70.78620910644531 151078.34375 70.79499053955078 70146.6484375 70.80010986328125 56424.0859375 70.80299377441406 104680.9296875 70.80650329589844 103958.0234375 70.81140899658203 71685.8359375 70.81598663330078 61428.59375 70.82295227050781 140406.09375 70.839599609375 95011.171875 70.84458923339844 49138.125 70.84833526611328 72919.6875 70.85321807861328 44384.8046875 70.86605834960938 56086.24609375 70.87926483154297 45678.10546875 70.88333129882812 57930.6015625 70.96600341796875 48779.71484375 71.01445007324219 71274.484375 75.76596069335938 47046.45703125 79.01942443847656 63489.86328125 81.03463745117188 85284.796875 85.02989196777344 296341.90625 85.24386596679688 60357.6875 85.25338745117188 155084.734375 85.26708221435547 63773.43359375 94.19375610351562 76268.3671875 94.20841979980469 72573.1484375 94.21649169921875 129813.078125 94.22338104248047 132299.65625 94.2339096069336 77352.0078125 94.24028778076172 102359.75 94.24710845947266 59138.80078125 94.26964569091797 149271.5 94.2787094116211 69516.765625 94.2850341796875 62343.81640625 94.29549407958984 85777.5 94.31768035888672 52362.09765625 94.32806396484375 64771.5703125 94.34415435791016 57560.765625 94.35388946533203 65403.390625 94.37026977539062 65220.30078125 94.40730285644531 40515.75390625 94.46827697753906 49945.35546875 95.01423645019531 329708.59375 100.00420379638672 43794.08984375 108.02207946777344 1090920.5 108.94876861572266 92842.6015625 108.95193481445312 60074.65234375 108.96587371826172 83955.171875 108.96923828125 90299.84375 108.97278594970703 101154.1015625 108.97584533691406 80920.78125 108.98323822021484 161919.59375 108.98595428466797 98040.6015625 108.9899673461914 140274.015625 108.99327087402344 137263.96875 108.99687957763672 169943.453125 108.99998474121094 144092.78125 109.0036849975586 200969.765625 109.00715637207031 237378.578125 109.01068878173828 256651.09375 109.01323699951172 182596.3125 109.01758575439453 316827.59375 109.02977752685547 41478052.0 109.04515838623047 347922.21875 109.04796600341797 208332.234375 109.05182647705078 220219.96875 109.05519104003906 198448.09375 109.05876922607422 194843.125 109.0618896484375 136606.40625 109.06562042236328 151307.46875 109.06895446777344 126201.578125 109.072509765625 126447.640625 109.07567596435547 94849.828125 109.07946014404297 119444.4453125 109.08275604248047 101284.9296875 109.08639526367188 102216.2734375 109.67748260498047 49473.140625 123.00901794433594 351353.1875 131.5789337158203 83503.1171875 131.58926391601562 108238.8515625 131.6079559326172 73161.21875 131.6223602294922 71793.3046875 131.65594482421875 48066.80859375 131.66673278808594 103238.2109375 131.68426513671875 95129.59375 131.718017578125 62169.7265625 131.7592315673828 61870.43359375 146.568115234375 42675.68359375 153.0191192626953 213252.8125 161.7644805908203 42903.54296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675971 PEPMASS=307.046509 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675971 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675971 SCANS=615 70.73806762695312 6253.8759765625 70.74384307861328 7553.04345703125 70.74862670898438 8138.55615234375 70.7538833618164 8633.6748046875 70.7616195678711 12547.6416015625 70.76619720458984 10934.2060546875 70.77262878417969 12332.2998046875 70.77748107910156 15811.7109375 70.78458404541016 7246.533203125 70.7871322631836 11124.2978515625 70.79084014892578 11436.3603515625 70.79776763916016 12210.5439453125 70.81941223144531 8631.3701171875 70.8220443725586 7766.7451171875 70.83210754394531 5003.40283203125 70.8371353149414 11387.453125 70.84317779541016 7010.03955078125 70.8501968383789 5906.91552734375 70.85405731201172 10183.064453125 70.87150573730469 6252.6640625 85.24714660644531 5443.52099609375 85.25386047363281 11651.458984375 85.26689910888672 7473.724609375 92.11796569824219 4279.41455078125 94.18207550048828 4570.310546875 94.1891098022461 4206.5595703125 94.20156860351562 5506.9921875 94.20877838134766 7718.97314453125 94.21843719482422 13868.7578125 94.22782897949219 10110.6162109375 94.23123168945312 9066.8056640625 94.24107360839844 10658.3076171875 94.24727630615234 7648.8994140625 94.25768280029297 7170.828125 94.27025604248047 4961.451171875 94.2938232421875 8407.3427734375 94.31175231933594 6564.98095703125 94.31987762451172 6739.25048828125 94.34561157226562 5236.0068359375 100.70003509521484 3696.41162109375 108.02175903320312 62905.7734375 109.02979278564453 111416.8515625 114.79490661621094 4783.57373046875 127.94850158691406 3965.387939453125 131.58950805664062 9519.9658203125 131.60121154785156 5422.70166015625 131.61231994628906 6673.71240234375 131.6324462890625 9470.0927734375 131.6476287841797 5551.13134765625 131.6673583984375 5961.9521484375 131.69667053222656 4883.25634765625 131.70986938476562 8174.263671875 152.8180694580078 4675.21630859375 152.82225036621094 12082.578125 152.89710998535156 10519.484375 152.90245056152344 18527.783203125 152.93118286132812 13037.16015625 152.9366455078125 21981.349609375 152.9597930908203 26782.001953125 152.96527099609375 30074.74609375 152.9769287109375 33944.01171875 152.98245239257812 41753.92578125 152.9883575439453 42025.89453125 152.9940948486328 46960.80078125 152.99961853027344 34627.44921875 153.01953125 6835494.5 153.03956604003906 45557.1796875 153.0454864501953 49072.49609375 153.0510711669922 42659.3359375 153.0798797607422 24638.90234375 153.08544921875 27899.916015625 153.0914306640625 19365.814453125 153.0968780517578 24380.873046875 153.12013244628906 11869.0859375 153.12548828125 16288.0966796875 167.00241088867188 6756.92626953125 192.28469848632812 3918.29736328125 195.46681213378906 4216.4580078125 196.54071044921875 7024.0966796875 196.55682373046875 12300.662109375 196.59368896484375 9695.9482421875 196.63015747070312 8311.1328125 196.6949005126953 7886.7841796875 196.72389221191406 5852.11083984375 196.75436401367188 6371.685546875 196.77401733398438 8387.982421875 196.85313415527344 6372.41357421875 199.09239196777344 6304.6044921875 199.89767456054688 9474.318359375 206.1765594482422 5071.57763671875 214.23574829101562 4461.85791015625 260.9419250488281 5687.865234375 270.6139831542969 4108.88232421875 271.1482849121094 8597.4404296875 271.194091796875 4143.53857421875 273.6112976074219 6140.73681640625 278.38287353515625 4943.68603515625 279.0916748046875 3896.39501953125 281.5625305175781 4809.177734375 281.5872497558594 3485.467041015625 283.8633728027344 16488.43359375 295.41864013671875 3777.329833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675972 PEPMASS=329.028534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675972 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675972 SCANS=616 85.24053955078125 3838.380126953125 85.24998474121094 5568.56005859375 85.25542449951172 8570.46484375 85.26148223876953 4662.03173828125 87.42984008789062 3592.205322265625 89.56486511230469 4461.93408203125 94.23163604736328 5650.1025390625 94.24121856689453 7513.31640625 94.25189208984375 7986.97802734375 94.25785827636719 11890.8388671875 94.26826477050781 10698.1533203125 94.27404022216797 5723.7705078125 94.28267669677734 5246.12451171875 94.29511260986328 7607.5615234375 94.30921936035156 4898.10888671875 94.32196044921875 5803.24658203125 94.33560943603516 9374.205078125 94.36124420166016 9096.5732421875 102.5772705078125 3967.9013671875 108.0218505859375 25262.25390625 109.02985382080078 38580.83203125 109.43181610107422 4406.1494140625 112.26400756835938 4341.09716796875 113.67591857910156 3560.846923828125 131.23403930664062 4719.4619140625 131.60459899902344 4362.77001953125 131.616455078125 8282.232421875 131.6419219970703 10667.783203125 131.6571502685547 10805.2978515625 131.67164611816406 4117.92529296875 131.68927001953125 5847.3447265625 131.7075958251953 5226.9150390625 131.72607421875 6601.10009765625 131.74368286132812 5233.4501953125 131.74900817871094 4664.9150390625 131.7680206298828 6376.7216796875 153.00682067871094 4991.05810546875 153.01950073242188 795351.5625 186.4403839111328 3697.158203125 191.06610107421875 4340.9365234375 191.0930633544922 12683.6796875 191.10769653320312 15868.9755859375 191.1211700439453 13771.580078125 192.30911254882812 5381.75634765625 196.63246154785156 11701.658203125 196.6646728515625 10854.05859375 196.712646484375 4658.1240234375 196.72232055664062 4120.76171875 196.73875427246094 4911.3076171875 196.7895050048828 10078.33984375 196.8052215576172 5490.109375 196.82485961914062 5544.4169921875 196.8647003173828 6960.6552734375 199.89810180664062 11473.97265625 206.17111206054688 8983.396484375 214.26829528808594 5348.83544921875 239.57684326171875 3566.209228515625 250.33892822265625 3865.8603515625 250.4002227783203 4797.95068359375 260.93670654296875 7460.36767578125 271.1826171875 10166.27734375 273.6068420410156 4888.43603515625 277.8774719238281 4266.314453125 278.6971130371094 3585.363525390625 280.4705505371094 4294.32763671875 281.6231384277344 4036.571044921875 283.7721862792969 4110.72216796875 283.8626708984375 18839.171875 285.0259094238281 7172.59619140625 325.061279296875 4140.2529296875 325.1976013183594 4451.83349609375 325.2322692871094 3910.972900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675973 PEPMASS=153.019592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675973 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675973 SCANS=623 55.119224548339844 35576.7578125 55.130645751953125 92176.3515625 55.13750076293945 121006.96875 55.14069747924805 165317.703125 55.14304733276367 222531.484375 55.14601135253906 68136.7265625 55.14897155761719 144329.5 55.152931213378906 109541.59375 55.15508270263672 214844.875 55.15841293334961 120805.8828125 55.16402053833008 236225.765625 55.168601989746094 93904.7265625 55.16965866088867 100815.1171875 55.17256546020508 117005.4921875 55.17481994628906 54560.41796875 55.177452087402344 118517.1953125 55.18006134033203 107759.3984375 55.1829948425293 69963.25 55.18808364868164 161410.6875 55.19276809692383 50361.7578125 55.19920349121094 169038.953125 55.20268249511719 47090.59765625 55.20405578613281 51925.06640625 55.2108268737793 112062.671875 55.21489334106445 101500.8046875 55.21842956542969 30044.314453125 55.22262954711914 80931.125 55.227630615234375 79735.140625 55.23017501831055 61119.87890625 55.234214782714844 62741.1484375 55.238975524902344 74571.4140625 55.242374420166016 46834.18359375 55.246028900146484 46120.1484375 55.250770568847656 37774.10546875 55.25432586669922 39561.6640625 55.25767135620117 36064.37890625 55.26226043701172 27279.50390625 55.26368713378906 34086.984375 55.26940155029297 33358.29296875 63.87977981567383 37282.85546875 68.99882507324219 41288.203125 70.80558776855469 44662.37890625 70.81400299072266 42336.49609375 70.81837463378906 65906.2734375 70.82310485839844 111907.09375 70.83139038085938 79940.2734375 70.8360824584961 60184.2890625 70.84046936035156 188621.53125 70.84864044189453 88873.6640625 70.85404968261719 112036.2265625 70.8582992553711 65848.8515625 70.87256622314453 85107.515625 70.8772201538086 52956.1953125 70.88174438476562 37808.26953125 70.88819122314453 102659.921875 70.90885925292969 87702.59375 70.92105865478516 57141.6171875 70.92652893066406 58099.76953125 70.93849182128906 44951.00390625 70.9443130493164 69705.9609375 70.96051025390625 35139.23046875 70.96703338623047 44725.9375 71.01351165771484 49141.828125 72.62057495117188 30334.92578125 73.33850860595703 32848.234375 74.87889862060547 34402.4921875 81.03490447998047 87168.1484375 84.32683563232422 30428.82421875 85.0298080444336 344618.625 85.23453521728516 58905.49609375 85.24061584472656 69671.265625 85.24384307861328 74210.703125 85.47383880615234 29617.96484375 94.28885650634766 34707.57421875 94.29463195800781 41224.89453125 94.30030059814453 54267.7109375 94.3088607788086 115462.5703125 94.3221206665039 47416.66796875 94.3300552368164 76006.2890625 94.35530090332031 56002.953125 94.3656234741211 41917.7578125 94.38774108886719 67713.7578125 94.41281127929688 64641.94921875 94.44076538085938 54486.953125 95.01419830322266 359819.65625 101.08458709716797 29893.88671875 108.02205657958984 1533366.875 108.700439453125 32165.53125 108.9110336303711 68207.8671875 108.91410064697266 43287.3359375 108.92477416992188 82139.5234375 108.92727661132812 47123.55078125 108.93161010742188 68566.9140625 108.93488311767578 60625.44140625 108.93773651123047 39281.29296875 108.94539642333984 86259.0859375 108.95574188232422 99396.640625 108.95854949951172 73379.3203125 108.96250915527344 121624.71875 108.9655990600586 88898.5703125 108.96924591064453 97585.65625 108.97245788574219 86764.0078125 108.97633361816406 158640.53125 108.97932434082031 109966.6875 108.98309326171875 133900.375 108.98613739013672 110643.8125 108.99009704589844 198243.171875 108.99296569824219 134575.46875 108.9968032836914 197260.171875 109.00025939941406 221119.28125 109.00375366210938 234121.71875 109.00701141357422 237538.765625 109.01046752929688 268411.53125 109.01396179199219 319627.65625 109.01751708984375 312231.0 109.02973937988281 47268992.0 109.04136657714844 196272.15625 109.0447998046875 261333.453125 109.04849243164062 320225.46875 109.05179595947266 290327.625 109.05509948730469 221327.34375 109.05855560302734 187230.890625 109.06216430664062 197433.1875 109.06553649902344 170393.875 109.06896209716797 151057.96875 109.07255554199219 170973.75 109.07579040527344 127518.8828125 109.07931518554688 114391.234375 109.08272552490234 116340.0 109.08621215820312 110150.3671875 109.08982849121094 115304.4140625 109.09290313720703 88561.453125 109.09662628173828 97511.2421875 109.09992218017578 81151.625 109.11053466796875 105520.3125 109.11334228515625 60674.86328125 109.1209716796875 104742.5703125 109.13124084472656 70934.9296875 109.13407897949219 43250.00390625 123.00910949707031 413335.1875 129.41371154785156 33085.265625 131.7093048095703 55420.73046875 131.7164306640625 73884.453125 131.7362518310547 61057.94921875 131.75405883789062 49218.4140625 131.77210998535156 38295.77734375 131.77960205078125 44140.03515625 131.79237365722656 58085.52734375 131.80409240722656 64566.328125 131.83547973632812 52303.65625 131.847412109375 36686.2578125 132.82667541503906 36624.94140625 138.08050537109375 33783.70703125 143.51058959960938 32476.32421875 152.98875427246094 53265.3359375 152.9937744140625 106917.953125 153.01954650878906 13347612.0 END IONS BEGIN IONS TITLE=CCMSLIB00006675974 PEPMASS=307.046173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675974 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675974 SCANS=620 70.60236358642578 3956.416259765625 70.83540344238281 6686.76611328125 70.84112548828125 7684.1259765625 70.84645080566406 6970.03564453125 70.8499526977539 6218.07080078125 70.85292053222656 6028.9326171875 70.8584213256836 13500.927734375 70.86560821533203 11124.5234375 70.87467956542969 20575.88671875 70.88072204589844 11954.294921875 70.88697052001953 6599.81298828125 70.89045715332031 4577.3232421875 70.89441680908203 15390.1171875 70.91016387939453 13486.423828125 70.91410064697266 4721.14111328125 70.91767883300781 4039.3798828125 70.9263687133789 6284.29345703125 70.93060302734375 4261.3876953125 70.93400573730469 7050.806640625 70.9378662109375 4407.0283203125 70.94635009765625 6939.19091796875 70.95497131347656 7492.318359375 71.00707244873047 5050.15478515625 71.02460479736328 4712.75390625 85.24079132080078 11920.673828125 85.30370330810547 3766.335205078125 85.51322174072266 4169.1904296875 88.47692108154297 4634.82763671875 91.83671569824219 3867.3359375 94.3214111328125 4146.94921875 94.33135223388672 7879.876953125 94.33975219726562 9486.2900390625 94.34933471679688 6295.87646484375 94.35574340820312 17371.302734375 94.3742446899414 7254.0546875 94.38617706298828 9917.4052734375 94.40869903564453 6349.5361328125 94.42251586914062 7457.275390625 94.4373550415039 4987.56982421875 94.4490966796875 4230.61865234375 94.4515380859375 4064.246337890625 94.466064453125 4254.4248046875 94.4742431640625 3729.328125 94.47891235351562 5634.91357421875 94.50569152832031 5674.72265625 96.83222198486328 3728.287841796875 108.021728515625 66017.8984375 109.02976989746094 129610.609375 119.76791381835938 4670.4345703125 120.1279067993164 3876.42041015625 127.7821044921875 4845.23828125 131.73822021484375 6621.20703125 131.78018188476562 11545.3056640625 131.80718994140625 4938.13037109375 131.8201141357422 8932.9365234375 131.86439514160156 5549.91455078125 131.8727264404297 5668.76025390625 131.89332580566406 4631.15673828125 131.93963623046875 3654.415771484375 131.9605712890625 4925.53662109375 137.6776580810547 3904.88623046875 138.01736450195312 3940.5966796875 152.47354125976562 6639.23681640625 152.86871337890625 7472.14013671875 152.8737335205078 15356.1513671875 152.90847778320312 13471.904296875 152.91380310058594 19762.578125 152.9370880126953 14524.9453125 152.9423065185547 25429.634765625 152.9541473388672 19030.39453125 152.95953369140625 30395.888671875 152.982666015625 38519.734375 152.98834228515625 52311.08203125 152.99398803710938 42522.49609375 152.99954223632812 46130.60546875 153.01953125 7204381.5 153.04006958007812 45333.51171875 153.04527282714844 57294.10546875 153.05120849609375 39958.35546875 153.05686950683594 44596.46875 153.0625762939453 39525.67578125 153.07992553710938 25983.59375 153.08544921875 29943.8515625 153.57052612304688 4698.10498046875 162.62716674804688 4231.70654296875 166.99900817871094 6305.591796875 184.44020080566406 3987.67041015625 191.06488037109375 3765.518310546875 191.0857696533203 9188.3671875 191.0979461669922 12926.0927734375 191.11651611328125 15015.373046875 191.13331604003906 10441.2890625 192.2552947998047 6012.361328125 196.7655029296875 5151.759765625 196.81553649902344 9494.24609375 196.84619140625 12975.123046875 196.90145874023438 7888.28857421875 196.914306640625 10867.6962890625 196.95362854003906 4205.21923828125 197.01043701171875 10440.8154296875 197.17120361328125 6771.99755859375 199.0728302001953 7021.3408203125 199.8817901611328 9654.28515625 206.17420959472656 6900.404296875 206.50779724121094 4319.18115234375 207.42466735839844 4136.82958984375 271.1061706542969 6516.4560546875 271.1579284667969 5898.67138671875 283.86358642578125 19404.12109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675975 PEPMASS=329.02832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_5_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675975 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675975 SCANS=624 85.23401641845703 6535.4443359375 85.2417984008789 9217.98828125 85.24748992919922 4933.28466796875 85.53829193115234 3980.272216796875 87.89572143554688 3942.701171875 94.30391693115234 5244.60791015625 94.31027221679688 10570.609375 94.3186264038086 9360.9345703125 94.32535552978516 11062.29296875 94.33634948730469 13972.66796875 94.34304809570312 7833.7177734375 94.36676788330078 8147.7001953125 94.37925720214844 6645.44873046875 94.39856719970703 7288.02490234375 94.42530822753906 8701.47265625 94.45230865478516 7100.642578125 94.47908782958984 5218.69384765625 95.22076416015625 5737.53955078125 108.02189636230469 28728.74609375 109.02959442138672 38768.734375 131.2206268310547 6090.90478515625 131.7124481201172 5759.63916015625 131.73292541503906 7786.490234375 131.75230407714844 11017.771484375 131.7973175048828 7246.283203125 131.80747985839844 5159.7998046875 131.82009887695312 6712.60546875 131.8553009033203 6713.11279296875 131.8998260498047 6639.6513671875 152.0835723876953 5501.4423828125 153.01942443847656 805945.4375 153.03994750976562 6426.8818359375 153.0447235107422 6431.900390625 158.5345001220703 3812.945556640625 187.72634887695312 4078.517822265625 191.08021545410156 9975.560546875 191.0948944091797 13548.0009765625 191.11268615722656 17280.9609375 191.15525817871094 4458.6259765625 192.28709411621094 6783.83154296875 196.76409912109375 7186.6357421875 196.7811279296875 8414.6572265625 196.81112670898438 11627.46875 196.86029052734375 12256.5146484375 196.88192749023438 5721.29638671875 196.92291259765625 6531.880859375 196.97105407714844 9706.8857421875 196.99862670898438 6855.1455078125 197.0513458251953 4555.3037109375 197.0641326904297 5710.15478515625 197.1327667236328 5438.90283203125 199.8813018798828 9125.4755859375 206.16476440429688 8230.724609375 228.80661010742188 4819.53466796875 233.1666259765625 4078.48486328125 237.11273193359375 3886.03515625 237.6214599609375 3910.546142578125 260.9273986816406 8277.009765625 271.15423583984375 13368.2587890625 273.61370849609375 5613.41650390625 280.0288391113281 4907.71484375 280.6160888671875 4372.46875 280.637939453125 4067.9287109375 281.8755798339844 4573.33447265625 283.86285400390625 15502.65234375 285.0248107910156 6157.39794921875 287.92193603515625 4566.580078125 297.8251037597656 3944.6767578125 325.4019470214844 7731.75341796875 325.5395202636719 5322.30810546875 325.6002197265625 4607.212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006675976 PEPMASS=153.019424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675976 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675976 SCANS=811 51.75332260131836 4257.53271484375 55.377437591552734 3713.44921875 55.74140167236328 8905.6689453125 55.74498748779297 14987.5068359375 55.74790573120117 11289.7822265625 55.75320816040039 15841.04296875 55.757137298583984 22569.740234375 55.76337432861328 10072.7509765625 55.76809310913086 10585.3603515625 55.77090072631836 8698.556640625 55.77518844604492 15482.9873046875 55.777034759521484 7880.484375 55.78046417236328 33373.265625 55.78263854980469 19611.1171875 55.789276123046875 9682.3076171875 55.79481887817383 14134.63671875 55.79704284667969 14309.373046875 55.8003044128418 14927.7412109375 55.804847717285156 11548.0634765625 55.808780670166016 12892.2646484375 55.811195373535156 9111.267578125 55.81745147705078 8853.10546875 55.82234573364258 11539.8876953125 55.82468032836914 8751.228515625 55.8275260925293 6881.84130859375 55.830081939697266 6113.7900390625 55.83359146118164 10073.3125 55.836700439453125 7015.90087890625 55.83920669555664 5350.2548828125 55.8460578918457 9479.5439453125 55.84869384765625 9282.5673828125 55.8581428527832 9008.6923828125 55.86018753051758 5364.3974609375 58.34025192260742 4029.884765625 59.35972213745117 4101.5009765625 64.78968811035156 3842.015869140625 65.03996276855469 6289.1845703125 65.31013488769531 3740.12744140625 71.5943374633789 5154.736328125 71.5985336303711 6173.1064453125 71.60272216796875 4533.60888671875 71.60576629638672 6550.9755859375 71.61263275146484 10987.0703125 71.61605834960938 15392.97265625 71.63314819335938 9273.828125 71.6414566040039 11313.81640625 71.64566802978516 18545.814453125 71.65451049804688 8145.8203125 71.65838623046875 10782.802734375 71.66654968261719 8891.6796875 71.66986083984375 8337.97265625 71.67664337158203 7962.27783203125 71.68252563476562 8859.0703125 71.69119262695312 6834.064453125 71.70018768310547 7669.30908203125 71.70848846435547 10819.92578125 71.71875762939453 7474.52490234375 71.72598266601562 6146.443359375 71.74420166015625 5120.56591796875 77.79734802246094 4696.25830078125 85.22574615478516 13265.3095703125 86.44265747070312 4268.3896484375 93.81111907958984 4069.105712890625 95.33057403564453 5709.275390625 95.33792877197266 8424.7177734375 95.3447036743164 9049.3740234375 95.36734008789062 9019.16796875 95.3781967163086 11143.6279296875 95.38361358642578 6712.52587890625 95.39043426513672 7646.9052734375 95.4045181274414 9758.6171875 95.43326568603516 10797.96484375 95.44116973876953 4764.70849609375 95.44587707519531 4955.81201171875 95.45279693603516 7130.0634765625 95.46235656738281 4874.755859375 95.47102355957031 3390.814208984375 95.47827911376953 4435.431640625 109.02974700927734 842327.5625 123.75653076171875 4323.26171875 126.35710906982422 3837.015380859375 131.24681091308594 6509.06640625 133.1410675048828 5301.85791015625 133.15480041503906 8990.5107421875 133.1968231201172 8982.7265625 133.22802734375 6273.19189453125 133.25164794921875 14464.888671875 133.98291015625 5135.49072265625 134.99734497070312 4111.6484375 135.00894165039062 1356089.625 135.0206298828125 6155.626953125 135.02508544921875 7847.72509765625 154.40272521972656 4162.03466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675977 PEPMASS=307.046173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675977 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675977 SCANS=725 71.569580078125 6991.85986328125 71.58226776123047 8809.9697265625 71.58727264404297 12095.25 71.59114837646484 9590.6298828125 71.59525299072266 8848.91015625 71.59945678710938 5718.68408203125 71.6047134399414 17664.455078125 71.61305236816406 17002.38671875 71.61744689941406 13999.1015625 71.62799835205078 7592.728515625 71.6329345703125 10718.0361328125 71.6412582397461 8570.1884765625 71.64885711669922 7122.27490234375 71.65267181396484 10938.6220703125 71.6581039428711 9742.802734375 71.66341400146484 9359.765625 71.67122650146484 8606.2099609375 71.67464447021484 7795.96728515625 71.68102264404297 9669.79296875 71.68878173828125 7229.42529296875 71.69840240478516 6537.31689453125 71.70963287353516 5181.3173828125 73.8179702758789 3940.244384765625 74.21957397460938 4433.1083984375 75.12754821777344 3856.7744140625 76.77827453613281 4050.965087890625 83.61615753173828 4397.9384765625 85.20795440673828 3737.744140625 85.22154998779297 9899.65625 86.48513793945312 3878.118896484375 90.81281280517578 3560.45751953125 95.29973602294922 7000.60791015625 95.30660247802734 10006.6162109375 95.32722473144531 12785.041015625 95.33256530761719 10640.4697265625 95.33987426757812 8630.990234375 95.35670471191406 6138.13037109375 95.36266326904297 6838.87890625 95.37113189697266 5029.20068359375 95.38201904296875 5787.38330078125 95.40019989013672 3410.11279296875 95.4071273803711 8549.8251953125 95.4353256225586 8079.75927734375 95.48981475830078 4462.0234375 133.0981903076172 7099.10009765625 133.13357543945312 6079.5087890625 133.14334106445312 10926.9296875 133.18630981445312 8027.3955078125 133.19834899902344 7311.85400390625 133.22146606445312 7391.880859375 133.2664337158203 5884.92822265625 133.310546875 4359.43603515625 153.01937866210938 235914.640625 166.95550537109375 4851.14404296875 198.7808380126953 4197.35107421875 198.82859802246094 8256.591796875 198.87721252441406 12767.9345703125 198.95350646972656 11400.4248046875 199.0154571533203 8237.005859375 199.0438232421875 7085.5634765625 199.09266662597656 6896.95361328125 199.1242218017578 5629.41455078125 199.17205810546875 4486.572265625 199.60610961914062 11495.7041015625 206.11764526367188 7541.34423828125 211.8249969482422 3949.546142578125 235.4599151611328 3884.225830078125 240.0091094970703 3892.94189453125 248.70669555664062 4674.4326171875 250.1229705810547 3520.493408203125 260.8667297363281 5477.28271484375 271.2220153808594 7766.705078125 273.6149597167969 6152.9306640625 280.24639892578125 4813.373046875 280.55291748046875 4011.940185546875 280.71295166015625 4525.35986328125 283.8638610839844 11724.3349609375 285.2449645996094 3881.219970703125 299.604736328125 4452.3203125 END IONS BEGIN IONS TITLE=CCMSLIB00006675978 PEPMASS=329.028015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675978 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675978 SCANS=751 85.2091064453125 3973.707763671875 85.2227783203125 14020.84375 87.28829193115234 3913.8232421875 88.94036102294922 3733.78125 95.31060791015625 4472.84375 95.32906341552734 9292.7880859375 95.33456420898438 10424.1103515625 95.33834838867188 9153.03515625 95.34579467773438 7693.5283203125 95.3664321899414 3902.965087890625 95.38379669189453 10830.677734375 95.4051513671875 5533.79443359375 95.40901184082031 7540.04931640625 95.41741943359375 5401.48974609375 95.43238067626953 8076.88671875 95.44739532470703 6427.283203125 95.45640563964844 4434.9521484375 95.48249816894531 4323.35205078125 97.41741180419922 4082.74658203125 102.85577392578125 3956.964599609375 109.03011322021484 8965.861328125 122.69712829589844 4122.62255859375 131.25668334960938 4198.91357421875 133.1486358642578 11416.1953125 133.16505432128906 6499.796875 133.18588256835938 5249.48486328125 133.1945037841797 6530.380859375 133.20834350585938 5893.0263671875 133.22625732421875 4887.12451171875 133.25668334960938 10636.625 133.28363037109375 5172.4404296875 134.11270141601562 4539.6396484375 135.00889587402344 14831.1171875 151.1030731201172 4946.11572265625 153.01937866210938 517511.4375 153.17672729492188 4631.10791015625 153.45794677734375 3990.044921875 166.94232177734375 5610.3173828125 192.33827209472656 4522.193359375 195.701904296875 4047.528564453125 198.7772216796875 4965.591796875 198.82656860351562 6319.25244140625 198.8692626953125 7135.26953125 198.8919219970703 13827.8447265625 198.9197540283203 4815.57421875 198.9542694091797 5043.4033203125 198.9658966064453 6618.21728515625 199.02908325195312 5953.1337890625 199.05455017089844 14116.9140625 199.08428955078125 6284.890625 199.170654296875 7244.87939453125 199.25172424316406 5208.36865234375 199.60984802246094 8892.5302734375 206.10279846191406 6516.458984375 236.26792907714844 5181.00830078125 260.8493957519531 8609.17578125 271.22357177734375 9737.9638671875 283.8619079589844 15371.2001953125 285.0257263183594 19534.796875 328.8982238769531 5404.77978515625 329.09344482421875 4751.9111328125 340.7015075683594 10816.611328125 340.89105224609375 29572.259765625 354.2537841796875 11081.09375 381.0137939453125 4877.13720703125 463.72845458984375 7967.01025390625 466.4895935058594 4827.3349609375 482.1815490722656 9762.09375 523.2039184570312 3778.28955078125 573.8284301757812 12095.470703125 622.9669189453125 4913.2666015625 645.1240844726562 7768.0615234375 667.7800903320312 20745.458984375 740.8018188476562 4393.3720703125 746.8363647460938 4487.767578125 795.2971801757812 6464.5869140625 798.4368286132812 5099.3994140625 812.912109375 4063.489013671875 856.9671020507812 4284.19873046875 857.2083740234375 21290.642578125 942.9743041992188 4384.494140625 1043.3956298828125 15589.6650390625 1084.9150390625 6738.021484375 1257.0146484375 4348.39501953125 1266.4769287109375 4829.736328125 1324.9071044921875 4621.71630859375 1326.0977783203125 7322.5654296875 1417.0205078125 27229.783203125 1540.2017822265625 4650.45654296875 1573.3018798828125 4665.85009765625 1598.5643310546875 6425.58837890625 1614.7071533203125 7272.7919921875 1790.7449951171875 17098.537109375 1791.5806884765625 5524.431640625 1792.04833984375 7301.86865234375 1854.9482421875 22815.6171875 1887.65576171875 5489.16455078125 1900.8519287109375 16214.08984375 1906.8721923828125 4526.6767578125 1928.7330322265625 14534.3662109375 1947.2664794921875 4343.20068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675979 PEPMASS=153.019485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675979 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675979 SCANS=806 55.83589172363281 9487.330078125 55.842742919921875 5066.12841796875 55.844512939453125 5939.17431640625 55.84848403930664 21471.2265625 55.852657318115234 12802.943359375 55.856563568115234 11831.0419921875 55.86042404174805 31179.9921875 55.86792755126953 23651.8828125 55.87316131591797 10425.8046875 55.87648391723633 26433.8515625 55.879669189453125 14895.8271484375 55.883785247802734 9225.494140625 55.887184143066406 14638.8017578125 55.88991165161133 10975.3486328125 55.8924674987793 12251.064453125 55.89405059814453 9904.462890625 55.898746490478516 12216.349609375 55.9008903503418 11714.5322265625 55.90626907348633 9391.8271484375 55.909122467041016 13041.30078125 55.91325759887695 6886.2841796875 55.91516876220703 4641.84326171875 55.919166564941406 7404.544921875 55.9210319519043 8006.150390625 55.92605972290039 6017.044921875 55.92793655395508 4764.1005859375 55.929439544677734 4926.9384765625 55.93287658691406 8306.375 55.93819808959961 9719.2431640625 55.9445686340332 5670.0185546875 55.95005416870117 6559.57177734375 55.95222854614258 3915.13330078125 55.95645523071289 5435.6865234375 55.96316909790039 5193.203125 60.07097625732422 3909.31494140625 62.15147018432617 4727.82275390625 63.224754333496094 3961.431640625 63.7763671875 3396.9267578125 71.72958374023438 11116.46875 71.73609161376953 5933.76904296875 71.7465591430664 19109.25 71.75777435302734 7480.03466796875 71.76412963867188 9473.7138671875 71.76995086669922 13976.1884765625 71.77423858642578 6494.39453125 71.77928161621094 8930.158203125 71.78504943847656 13248.787109375 71.79515838623047 7585.08349609375 71.79996490478516 14022.939453125 71.80314636230469 9004.572265625 71.81238555908203 6412.97900390625 71.8167953491211 6893.4619140625 71.81945037841797 4397.671875 71.82420349121094 3962.943603515625 71.83379364013672 5830.26953125 71.84124755859375 6014.66455078125 71.89505004882812 3796.911865234375 74.10469818115234 3962.685302734375 75.47798919677734 3693.079345703125 77.00428009033203 4633.41357421875 85.21244049072266 12311.1630859375 85.21977233886719 5837.35693359375 88.69718170166016 5053.1435546875 91.0194320678711 6680.05712890625 92.50991821289062 4529.18310546875 95.4908676147461 6486.75927734375 95.49862670898438 5116.79443359375 95.50238037109375 3639.40087890625 95.51643371582031 10203.7548828125 95.52432250976562 9567.8583984375 95.5347900390625 11489.7119140625 95.54361724853516 9456.8974609375 95.55101776123047 8786.4765625 95.55514526367188 3579.11083984375 95.56172180175781 7923.90478515625 95.57151794433594 6739.75341796875 95.5898208618164 6836.51513671875 95.59809112548828 5516.29736328125 95.60314178466797 4983.42431640625 95.60765075683594 4487.6943359375 95.61487579345703 4649.8466796875 95.62177276611328 4542.5224609375 95.62617492675781 6362.07421875 109.02973175048828 828505.625 120.89653778076172 3747.4716796875 131.2687530517578 3978.318603515625 133.37042236328125 4695.9970703125 133.3976593017578 5514.69873046875 133.4160919189453 7416.2802734375 133.42642211914062 5329.56494140625 133.43931579589844 6107.931640625 133.45095825195312 6376.10009765625 133.45742797851562 5799.82177734375 133.4695587158203 5633.8291015625 133.48696899414062 6079.3271484375 133.49905395507812 4374.966796875 133.53407287597656 4366.55126953125 135.00892639160156 1337742.5 135.01947021484375 7425.26416015625 135.03021240234375 11751.708984375 135.03407287597656 5725.31787109375 159.54693603515625 4149.46728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006675980 PEPMASS=307.046265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675980 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675980 SCANS=717 71.66259002685547 4563.119140625 71.66866302490234 4708.56298828125 71.67666625976562 10307.0517578125 71.67970275878906 12276.0673828125 71.685302734375 17505.607421875 71.69450378417969 9415.8232421875 71.6971435546875 10597.70703125 71.70001983642578 9682.4189453125 71.70402526855469 9461.623046875 71.71439361572266 8861.7705078125 71.7186508178711 15558.0087890625 71.72486877441406 5984.71337890625 71.73258209228516 11747.3369140625 71.73943328857422 8996.275390625 71.7500991821289 12701.08203125 71.75775909423828 9099.8701171875 71.77008819580078 5641.56982421875 71.7759017944336 8764.1806640625 71.7833480834961 6181.744140625 71.79413604736328 4933.4931640625 71.80049896240234 4488.47705078125 71.80517578125 4995.71435546875 71.81266021728516 4275.669921875 71.81670379638672 3845.29736328125 75.93023681640625 4053.573486328125 76.03005981445312 3799.86181640625 82.45906066894531 3573.551513671875 85.20321655273438 12301.802734375 91.33494567871094 3851.87646484375 95.42301940917969 7478.3291015625 95.43206787109375 7145.5419921875 95.43690490722656 8946.2958984375 95.44474792480469 4661.2197265625 95.4494857788086 10285.908203125 95.45419311523438 8176.7666015625 95.46849822998047 5413.4794921875 95.4815673828125 7825.80859375 95.49144744873047 4854.35400390625 95.4986801147461 8301.9091796875 95.50415802001953 7477.40673828125 95.51262664794922 5380.96826171875 95.53409576416016 8532.3662109375 95.54844665527344 5829.40234375 95.57386779785156 4549.97607421875 95.58865356445312 6343.27783203125 95.60263061523438 4687.43212890625 98.51972961425781 3778.13623046875 101.78262329101562 3731.064697265625 120.28482055664062 3363.97509765625 131.2711944580078 4031.8671875 131.48590087890625 4385.45751953125 133.28225708007812 5377.82275390625 133.29132080078125 4267.85205078125 133.30374145507812 4623.544921875 133.311279296875 7463.55615234375 133.32733154296875 6518.68603515625 133.36553955078125 6383.65478515625 133.38525390625 8557.3623046875 133.4296875 3950.09375 133.43301391601562 3788.2080078125 133.44448852539062 6377.84130859375 133.46621704101562 4989.43212890625 133.48765563964844 3706.981689453125 143.20181274414062 4145.6337890625 153.0193328857422 198650.578125 154.00811767578125 4261.37841796875 166.9485626220703 4935.96826171875 173.6016082763672 4939.3251953125 192.3577423095703 6666.7197265625 199.08973693847656 7268.82763671875 199.10533142089844 8549.462890625 199.1372528076172 7887.88525390625 199.170166015625 7132.69775390625 199.20492553710938 6988.6044921875 199.2220458984375 7316.7978515625 199.25405883789062 8984.64453125 199.29847717285156 8210.8798828125 199.3538360595703 5702.2021484375 199.37831115722656 5216.4833984375 199.57095336914062 8723.3662109375 232.2360076904297 3864.6748046875 238.8544464111328 4420.93115234375 260.85723876953125 8936.9482421875 271.25433349609375 10226.0556640625 278.566162109375 4500.8505859375 280.28656005859375 3885.119140625 280.4561767578125 4206.20654296875 281.1665954589844 4705.3134765625 283.86248779296875 14263.794921875 287.902587890625 4331.2060546875 END IONS BEGIN IONS TITLE=CCMSLIB00006675981 PEPMASS=329.028503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675981 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675981 SCANS=734 85.2084732055664 6784.46435546875 85.21565246582031 14950.236328125 86.53474426269531 3918.842041015625 88.88975524902344 4024.337890625 95.44782257080078 9246.806640625 95.45420837402344 6489.87890625 95.47579956054688 10769.123046875 95.4830093383789 5489.46337890625 95.49012756347656 10501.595703125 95.50387573242188 8559.27734375 95.51022338867188 13365.564453125 95.51551055908203 3713.796142578125 95.5430908203125 5056.35205078125 95.55834197998047 6963.24462890625 95.57042694091797 6927.52587890625 95.58528137207031 5994.46142578125 95.61267852783203 5440.12451171875 98.98239135742188 3976.98681640625 104.20404052734375 3940.053955078125 109.02980041503906 9367.423828125 127.64889526367188 3977.799072265625 128.28152465820312 4557.451171875 131.2550506591797 4271.47900390625 133.30581665039062 5048.4912109375 133.31741333007812 4775.650390625 133.34376525878906 7247.806640625 133.35223388671875 11450.361328125 133.37158203125 3426.1611328125 133.37571716308594 3391.375732421875 133.38771057128906 6638.89453125 133.39840698242188 7567.10595703125 133.4318084716797 5752.72998046875 133.46499633789062 4702.974609375 133.47677612304688 5444.01025390625 135.00906372070312 16744.853515625 139.588623046875 3844.36083984375 151.89894104003906 4204.3740234375 153.01942443847656 503022.0625 160.65469360351562 4369.70703125 173.58021545410156 3991.604248046875 179.1219024658203 4470.9765625 184.07000732421875 4407.36474609375 189.0909423828125 4323.78466796875 189.84124755859375 3972.8623046875 191.05007934570312 9273.9970703125 191.107666015625 46019.75390625 191.19859313964844 6363.96142578125 191.2342529296875 5005.02392578125 191.27073669433594 4171.03466796875 191.37841796875 4106.28466796875 192.33966064453125 5774.7099609375 198.79119873046875 5721.25341796875 199.15162658691406 3767.768310546875 199.1686248779297 3935.313232421875 199.1892547607422 8498.79296875 199.21104431152344 7753.025390625 199.2343292236328 9407.8857421875 199.25387573242188 8914.3896484375 199.2728271484375 5518.162109375 199.3163604736328 9252.1865234375 199.3967742919922 9845.794921875 199.47872924804688 9130.123046875 199.57418823242188 9018.01953125 206.09814453125 7323.29736328125 260.8427734375 5698.0693359375 271.2297668457031 12418.744140625 273.6059265136719 5369.0849609375 278.68536376953125 4737.884765625 279.82177734375 4404.90283203125 280.7423400878906 7470.2138671875 283.86376953125 10553.2890625 285.0248718261719 13766.083984375 329.2734375 5653.24267578125 329.36181640625 5457.83837890625 329.50445556640625 5620.05859375 340.689208984375 9847.45703125 340.81329345703125 5818.50048828125 340.8532409667969 24313.3203125 354.26318359375 10898.18359375 360.7482604980469 4351.0068359375 410.8551025390625 5636.27197265625 416.8797302246094 4057.08056640625 418.5829162597656 4533.43896484375 446.7928771972656 4154.15673828125 463.7233581542969 7307.09423828125 482.18408203125 11715.68359375 521.5860595703125 3998.8173828125 565.4446411132812 7289.2939453125 573.8427734375 15186.6826171875 588.6126098632812 4338.52001953125 664.6510009765625 4920.7861328125 667.754638671875 21036.36328125 667.966552734375 4002.70654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675982 PEPMASS=153.019424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675982 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675982 SCANS=844 55.86487579345703 5759.28076171875 55.868648529052734 6733.97509765625 55.87686538696289 21807.92578125 55.8797721862793 16609.962890625 55.885765075683594 12129.0146484375 55.8886604309082 25047.2734375 55.892578125 20737.248046875 55.89561462402344 18444.142578125 55.89804458618164 22091.265625 55.90010070800781 10307.9501953125 55.90269470214844 13143.744140625 55.90549850463867 17346.912109375 55.910400390625 14772.2177734375 55.91344451904297 7258.43896484375 55.91636657714844 7170.30859375 55.91892623901367 7870.43310546875 55.92445373535156 21855.720703125 55.92912673950195 7732.79248046875 55.931766510009766 4704.49365234375 55.9346923828125 15350.64453125 55.93817901611328 12224.7978515625 55.94126510620117 6436.51416015625 55.944480895996094 8882.2333984375 55.95097351074219 16420.3984375 55.95732879638672 11497.30859375 55.96284103393555 13058.1455078125 55.969146728515625 7342.49072265625 55.97530746459961 11608.7998046875 55.98130798339844 6164.1845703125 55.984676361083984 4825.2685546875 55.98744583129883 7041.92236328125 55.99305725097656 4090.247314453125 55.99955368041992 5186.64990234375 56.01132583618164 4490.83984375 56.017234802246094 3295.241943359375 65.0401382446289 6796.4111328125 71.76606750488281 5816.384765625 71.7700424194336 9937.220703125 71.77384948730469 4560.7451171875 71.78365325927734 12174.6318359375 71.78765869140625 15384.119140625 71.7950668334961 13520.03125 71.79822540283203 3583.5029296875 71.8018569946289 12477.76171875 71.80626678466797 7775.38623046875 71.81097412109375 5131.96826171875 71.81887817382812 7179.708984375 71.82561492919922 7232.9951171875 71.8308334350586 13899.123046875 71.83734130859375 7060.24365234375 71.8398208618164 6999.087890625 71.84872436523438 6357.8525390625 71.8539810180664 8189.2236328125 71.85763549804688 5477.1630859375 71.86363220214844 5239.119140625 71.87258911132812 8292.44140625 71.88140106201172 7757.1064453125 71.89820861816406 5492.740234375 75.33924102783203 4928.4228515625 75.95406341552734 3940.20556640625 85.19833374023438 6907.9638671875 85.20545196533203 12185.375 85.21837615966797 4436.57861328125 86.81277465820312 3643.04833984375 95.5386962890625 3995.129638671875 95.54254150390625 4482.5107421875 95.56526184082031 9945.0205078125 95.56958770751953 9702.5322265625 95.57232666015625 9649.2802734375 95.58078002929688 4692.12060546875 95.5851821899414 10087.6318359375 95.59107208251953 8646.6318359375 95.61721801757812 5635.62841796875 95.62799072265625 10650.947265625 95.63616943359375 7919.0869140625 95.64976501464844 7952.63623046875 95.67724609375 8416.8544921875 95.68717193603516 5175.43798828125 95.70420837402344 5730.8876953125 102.71385192871094 3890.784912109375 109.02969360351562 741651.5625 131.2578582763672 4826.93017578125 133.42807006835938 3882.274169921875 133.4647674560547 3810.52880859375 133.4765625 9750.8623046875 133.48544311523438 5687.0712890625 133.5196990966797 6722.6044921875 133.5421905517578 6273.6640625 133.56556701660156 9208.6474609375 133.59242248535156 5878.564453125 133.6030731201172 5988.12890625 133.6387176513672 5287.34619140625 133.7797088623047 4999.08251953125 135.00889587402344 1261706.875 135.0202178955078 7787.81005859375 157.4495849609375 5675.28076171875 163.1490020751953 3980.397216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006675983 PEPMASS=307.046112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675983 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675983 SCANS=742 71.76708984375 6206.94580078125 71.77167510986328 12186.61328125 71.77919006347656 11353.166015625 71.78462219238281 14100.46875 71.78948974609375 20644.138671875 71.79656982421875 11497.7177734375 71.80210876464844 13547.3046875 71.82049560546875 15037.1689453125 71.82691955566406 9065.1279296875 71.83109283447266 7255.14306640625 71.83757781982422 8497.685546875 71.8417739868164 11425.322265625 71.85968780517578 14516.0283203125 71.87727355957031 11590.140625 71.89495849609375 5376.21826171875 71.91227722167969 6222.10791015625 72.75372314453125 4244.2978515625 73.725341796875 4278.98681640625 76.36654663085938 4271.296875 85.19540405273438 5989.84912109375 85.2045669555664 7015.76513671875 85.21025085449219 9769.634765625 85.21653747558594 4767.068359375 89.93238067626953 3965.238525390625 95.54873657226562 6781.29736328125 95.572021484375 11208.033203125 95.57670593261719 11742.732421875 95.58417510986328 8669.5166015625 95.59121704101562 6881.19580078125 95.60948944091797 6194.72900390625 95.61441040039062 5972.4248046875 95.61936950683594 7793.51025390625 95.63005065917969 9152.564453125 95.6356430053711 5973.37548828125 95.65253448486328 7984.2236328125 95.6574478149414 7966.92333984375 95.6793212890625 7253.296875 95.70624542236328 6306.52734375 97.57611846923828 3942.959228515625 106.60440063476562 3942.94384765625 127.82939147949219 4282.4033203125 131.25033569335938 4457.48046875 133.4302520751953 3345.067138671875 133.43524169921875 3278.6220703125 133.4709930419922 6143.45849609375 133.4825439453125 10788.103515625 133.4988555908203 5513.82373046875 133.5301513671875 5671.8388671875 133.54434204101562 4591.263671875 133.5704803466797 8161.529296875 133.60557556152344 3830.460693359375 133.61622619628906 3580.592529296875 133.6228790283203 5133.9345703125 150.9722137451172 4745.39404296875 153.01956176757812 183407.5 166.96063232421875 8259.08984375 171.79269409179688 3739.7080078125 174.62953186035156 3888.62109375 188.3384552001953 4675.484375 198.786865234375 7106.06494140625 199.3789520263672 12072.556640625 199.44284057617188 4871.85546875 199.46665954589844 6540.0263671875 199.54074096679688 9856.0107421875 199.56036376953125 6884.00341796875 199.5762481689453 9578.5595703125 199.62220764160156 8018.00341796875 206.12124633789062 5856.01806640625 206.91038513183594 4583.857421875 215.08592224121094 4084.26806640625 225.03968811035156 3807.268310546875 227.84536743164062 4324.75830078125 240.9219207763672 3793.21142578125 257.2750244140625 3599.24951171875 260.8725891113281 7874.033203125 271.2139587402344 9800.1904296875 273.61041259765625 5127.10009765625 280.83697509765625 3902.609130859375 281.1042175292969 5720.72607421875 283.8619689941406 12753.18359375 306.2666931152344 3598.57421875 END IONS BEGIN IONS TITLE=CCMSLIB00006675984 PEPMASS=329.027924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675984 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675984 SCANS=743 82.95555114746094 3929.249267578125 85.19229888916016 4634.0634765625 85.2066421508789 13018.314453125 87.6549301147461 4015.869873046875 88.34992218017578 6213.595703125 88.8087158203125 3707.201171875 93.06853485107422 3751.807861328125 95.54922485351562 7241.4599609375 95.56796264648438 4195.35546875 95.57609558105469 13225.6953125 95.58406066894531 7644.46435546875 95.59635925292969 9042.7841796875 95.60482788085938 7139.767578125 95.6253433227539 9199.5927734375 95.63921356201172 6335.90185546875 95.65279388427734 6976.19287109375 95.65721893310547 5078.79345703125 95.66316223144531 6687.59375 95.68879699707031 6245.15087890625 95.71469116210938 5316.68896484375 102.70870208740234 4784.42333984375 109.02958679199219 5240.7294921875 109.6085205078125 3310.237060546875 110.0271224975586 4264.3056640625 120.43341064453125 3407.526611328125 131.2499237060547 6909.857421875 133.478271484375 6207.32861328125 133.49217224121094 5388.20751953125 133.5038604736328 6025.9521484375 133.5129852294922 6416.93701171875 133.5250701904297 5860.72802734375 133.54229736328125 6584.6591796875 133.5592803955078 8370.2080078125 133.5802459716797 6942.29052734375 133.60531616210938 6943.65087890625 133.62147521972656 5482.72802734375 133.65122985839844 6365.564453125 133.6664276123047 4482.701171875 135.00936889648438 14823.7470703125 151.8361358642578 3767.568359375 153.01943969726562 443650.71875 157.44224548339844 6934.92236328125 166.95460510253906 5149.5361328125 184.1409912109375 4649.7451171875 190.75653076171875 4352.72314453125 190.89590454101562 4937.06005859375 190.94882202148438 3949.290771484375 190.9999542236328 5543.52001953125 191.0208282470703 4938.2021484375 191.04066467285156 8809.04296875 191.10787963867188 44973.28125 191.1885223388672 9490.380859375 191.23753356933594 5452.0 191.356689453125 3449.6884765625 192.3317413330078 7823.5791015625 198.7893524169922 6395.12548828125 199.38284301757812 6626.96142578125 199.39291381835938 7085.73486328125 199.40919494628906 8196.3935546875 199.4449005126953 6501.9599609375 199.4649200439453 5823.47998046875 199.4827880859375 10129.458984375 199.51651000976562 8363.8828125 199.55368041992188 9523.333984375 199.60171508789062 8484.4443359375 199.63067626953125 5964.81982421875 199.68601989746094 4972.966796875 206.1248016357422 5547.14990234375 214.29310607910156 4564.13330078125 222.4103240966797 4021.215576171875 258.87921142578125 3729.615966796875 260.8634338378906 7184.24951171875 271.21795654296875 10699.2822265625 274.4998474121094 4805.58349609375 275.23309326171875 4031.72216796875 280.4945373535156 4981.13671875 280.96771240234375 3847.1943359375 281.37310791015625 4047.64892578125 282.0267028808594 4958.02734375 282.9833679199219 4593.82470703125 283.86138916015625 13048.818359375 285.0256652832031 17664.51171875 329.5948486328125 5021.26611328125 329.7499084472656 8938.48046875 END IONS BEGIN IONS TITLE=CCMSLIB00006675985 PEPMASS=153.019638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675985 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675985 SCANS=653 55.011474609375 108118.7109375 55.014163970947266 63987.1640625 55.016868591308594 109331.453125 55.02004623413086 197188.75 55.023155212402344 237773.3125 55.0289421081543 142766.078125 55.03199768066406 237621.296875 55.03553009033203 218596.25 55.03662872314453 217560.234375 55.04165267944336 238215.09375 55.046302795410156 358110.84375 55.05051040649414 230915.140625 55.052791595458984 266045.28125 55.056156158447266 111783.96875 55.0587043762207 120974.0234375 55.06281661987305 93875.1484375 55.06683349609375 100059.7890625 55.070289611816406 105404.3828125 55.07259750366211 151073.234375 55.07627487182617 176205.234375 55.079200744628906 120745.6875 55.08208465576172 169429.71875 55.08588409423828 124529.296875 55.088470458984375 116047.5703125 55.09119415283203 49894.7890625 55.09364700317383 186564.046875 55.1009407043457 66783.921875 55.10546112060547 189586.109375 55.11267852783203 63751.109375 55.11715316772461 151162.3125 55.12923812866211 94496.03125 55.131683349609375 74034.8203125 55.141021728515625 99765.609375 55.152915954589844 51421.86328125 56.25075912475586 40229.0390625 62.18868637084961 46138.62890625 62.51993942260742 49068.3125 68.9599838256836 45392.1640625 70.65118408203125 58312.5546875 70.65570831298828 70875.734375 70.663330078125 75255.953125 70.66796112060547 106843.828125 70.67173767089844 157708.109375 70.68075561523438 95187.3515625 70.68633270263672 188054.125 70.68853759765625 179007.921875 70.69635772705078 120753.1875 70.70458221435547 168466.8125 70.70817565917969 143151.59375 70.71189880371094 85223.5 70.72311401367188 139393.546875 70.72820281982422 73629.2421875 70.73196411132812 63213.55859375 70.73655700683594 77428.640625 70.74040222167969 157565.640625 70.75387573242188 157099.296875 70.7603988647461 66304.21875 70.76385498046875 55891.1015625 70.77104949951172 105906.84375 70.78767395019531 83316.53125 70.80522918701172 56602.22265625 70.96603393554688 61733.5390625 72.8717269897461 46630.9140625 75.6092758178711 49533.4140625 85.25890350341797 148517.65625 85.29064178466797 61017.2265625 89.06255340576172 46659.7890625 91.01995849609375 55310.04296875 94.0743179321289 62174.87109375 94.08065032958984 76342.3984375 94.08655548095703 68649.21875 94.10115051269531 94456.0234375 94.1070327758789 137486.0 94.11128234863281 127299.1875 94.13063049316406 146420.875 94.13703918457031 93696.1640625 94.15904998779297 155903.640625 94.18547821044922 105471.15625 94.20059204101562 43439.8984375 94.20652770996094 62024.80859375 94.21931457519531 56144.11328125 94.23326873779297 77077.5859375 94.2535171508789 66711.6796875 94.27607727050781 42618.03515625 94.28058624267578 48142.99609375 99.1140365600586 47918.09765625 100.16291046142578 45430.47265625 101.84027099609375 54363.734375 101.8496322631836 51480.30859375 103.98859405517578 53381.1875 109.02977752685547 7424613.5 118.18167877197266 46962.8671875 131.2167510986328 69270.140625 131.39175415039062 55246.8828125 131.428955078125 86302.4296875 131.43641662597656 124340.7421875 131.4575958251953 101675.5078125 131.4695587158203 49470.7890625 131.47694396972656 47002.8359375 131.5006103515625 77290.265625 131.51287841796875 142997.6875 131.52325439453125 42944.11328125 135.00900268554688 13392338.0 153.01951599121094 93518.2109375 END IONS BEGIN IONS TITLE=CCMSLIB00006675986 PEPMASS=307.046204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675986 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675986 SCANS=639 70.70160675048828 10678.5302734375 70.707763671875 5324.5498046875 70.71159362792969 9277.888671875 70.71976470947266 12405.14453125 70.72207641601562 11487.8193359375 70.73331451416016 11217.0703125 70.74174499511719 12852.1884765625 70.74628448486328 10103.8017578125 70.74993896484375 3441.357666015625 70.75411987304688 6361.33203125 70.75816345214844 8887.6064453125 70.76458740234375 5933.35302734375 70.76921081542969 6510.28369140625 70.77429962158203 8890.3994140625 70.78031921386719 14302.9912109375 70.78888702392578 7490.39208984375 70.79681396484375 7844.54248046875 70.80248260498047 5169.173828125 70.81208038330078 7990.033203125 70.81981658935547 7050.42236328125 70.82848358154297 5079.00390625 70.83816528320312 4955.1005859375 70.84746551513672 5946.7275390625 70.85380554199219 4292.7001953125 70.87362670898438 4733.33349609375 80.39280700683594 3704.39306640625 85.26168823242188 4910.48193359375 85.26887512207031 13808.0859375 85.4168701171875 3816.063232421875 94.12059783935547 6520.0703125 94.13289642333984 5733.20263671875 94.13736724853516 4089.940185546875 94.15052795410156 11439.9736328125 94.17001342773438 10600.80078125 94.18258666992188 7647.46435546875 94.19169616699219 4977.92529296875 94.19705200195312 7946.87109375 94.22190856933594 4381.3251953125 94.22872924804688 10324.8984375 94.23495483398438 11066.7021484375 94.27067565917969 5254.37646484375 94.28482818603516 5578.33056640625 94.29496002197266 4124.681640625 94.30499267578125 4899.322265625 94.32318878173828 4521.39990234375 94.41696166992188 3505.818603515625 118.80526733398438 4118.19580078125 126.61194610595703 3818.852783203125 129.1525421142578 3810.643798828125 131.21856689453125 4503.6064453125 131.48861694335938 7408.51611328125 131.51280212402344 7581.54345703125 131.5348358154297 5621.96484375 131.54782104492188 6282.08447265625 131.56893920898438 5825.587890625 131.57908630371094 4531.7265625 131.58856201171875 7824.8349609375 131.6147918701172 5300.56103515625 131.62754821777344 5878.53369140625 131.64306640625 4338.810546875 131.69300842285156 6507.07763671875 131.75079345703125 4149.26220703125 153.01953125 503101.9375 177.1386260986328 3673.04833984375 192.28443908691406 8865.6591796875 196.40525817871094 6617.7294921875 196.41744995117188 8671.28125 196.45106506347656 8274.91015625 196.4813690185547 8148.81640625 196.52536010742188 3925.90283203125 196.554443359375 7193.93408203125 196.57366943359375 11749.509765625 196.66671752929688 11029.4521484375 196.72470092773438 4969.27734375 196.7525177001953 6270.318359375 196.8356170654297 3574.052001953125 199.10614013671875 8770.4970703125 199.92074584960938 10177.4404296875 206.19454956054688 5513.359375 260.9685974121094 5957.59716796875 266.5016174316406 4758.9306640625 271.1513671875 11011.6171875 274.3081970214844 4401.8857421875 278.8405456542969 4467.291015625 283.8629455566406 17672.978515625 300.3521423339844 3322.877685546875 300.8946533203125 3809.97216796875 307.31671142578125 3670.304443359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675987 PEPMASS=329.028168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675987 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675987 SCANS=637 81.29698181152344 4080.3232421875 85.24774932861328 4094.979248046875 85.25535583496094 6740.58642578125 85.26172637939453 12872.0234375 85.26850891113281 4820.5576171875 85.2881088256836 3910.70751953125 94.07870483398438 4271.27490234375 94.09188079833984 5655.78564453125 94.09758758544922 4265.294921875 94.11518859863281 13468.2294921875 94.12234497070312 9495.080078125 94.13471984863281 6785.25537109375 94.1419906616211 5091.3310546875 94.15092468261719 6158.61328125 94.15545654296875 6214.57470703125 94.16670989990234 7442.0849609375 94.17587280273438 5826.50927734375 94.18605041503906 8102.4873046875 94.19525146484375 4555.421875 94.20195770263672 5948.80419921875 94.21347045898438 8380.5224609375 94.23619842529297 4239.4599609375 94.24075317382812 7306.818359375 94.26683807373047 6012.9228515625 94.29361724853516 5200.72119140625 109.02994537353516 6899.54931640625 131.4365997314453 5920.61328125 131.4507598876953 9574.599609375 131.47122192382812 6530.8125 131.4964599609375 8156.55859375 131.52716064453125 4510.57958984375 131.560302734375 4535.7431640625 131.58538818359375 6531.54248046875 131.5963134765625 5086.4423828125 131.60057067871094 4922.06591796875 135.00877380371094 17860.62109375 138.02981567382812 5776.36962890625 142.90792846679688 3556.608642578125 145.9221649169922 4292.6904296875 153.01951599121094 397312.25 158.91563415527344 3769.326416015625 167.0155792236328 6647.71044921875 169.9128875732422 4442.822265625 176.1635284423828 4252.68798828125 185.5125732421875 3759.759033203125 190.9817657470703 4675.14501953125 191.01004028320312 6198.35009765625 191.04493713378906 9544.9169921875 191.1118927001953 45249.1328125 191.17843627929688 8014.5576171875 191.26101684570312 3974.74951171875 191.54852294921875 3941.49560546875 192.2104034423828 4673.8681640625 192.2403564453125 4804.18798828125 192.27427673339844 4627.9384765625 196.31674194335938 4499.46923828125 196.33551025390625 7334.10107421875 196.35499572753906 6393.08154296875 196.38290405273438 5279.240234375 196.4114532470703 11887.291015625 196.42431640625 9328.2705078125 196.47064208984375 6919.15283203125 196.5118865966797 6748.40380859375 196.53977966308594 7404.9384765625 196.5525665283203 5809.19921875 196.59292602539062 6064.10302734375 196.705810546875 5701.732421875 197.67945861816406 4588.7841796875 199.10610961914062 6321.14404296875 199.92330932617188 11083.31640625 206.1907501220703 4881.4619140625 221.32608032226562 4037.0791015625 260.9624328613281 8018.47900390625 265.7685852050781 3847.632080078125 271.09295654296875 6114.33349609375 271.12591552734375 5868.88037109375 275.65802001953125 5658.3505859375 283.86376953125 16269.5634765625 285.0236511230469 13272.1064453125 308.4427185058594 3882.447265625 324.68316650390625 6057.119140625 324.6998596191406 6253.904296875 324.8830261230469 5699.30224609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675988 PEPMASS=153.019547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675988 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675988 SCANS=660 51.54290771484375 9635.0986328125 55.02622985839844 20179.0859375 55.02898406982422 28135.3671875 55.0379753112793 38588.28125 55.040863037109375 60239.19140625 55.044151306152344 27138.45703125 55.046546936035156 35609.47265625 55.05166244506836 58427.9765625 55.05448913574219 27336.69140625 55.05868148803711 60509.90625 55.0615119934082 34209.96484375 55.06584548950195 40149.0390625 55.06940460205078 26431.751953125 55.073204040527344 33142.23828125 55.07649612426758 29358.912109375 55.07866668701172 37144.40625 55.08203887939453 29583.53125 55.08496856689453 25437.298828125 55.08707809448242 16077.1494140625 55.0897216796875 23924.943359375 55.09348678588867 30196.697265625 55.09635543823242 13551.6025390625 55.09960174560547 36424.2421875 55.10197067260742 13493.2998046875 55.105506896972656 10396.251953125 55.11138916015625 40715.32421875 55.114559173583984 25443.87890625 55.123260498046875 33619.171875 55.126338958740234 17310.462890625 55.13329315185547 8370.9326171875 55.13530731201172 23125.673828125 55.13824462890625 14763.84375 55.144859313964844 11328.7236328125 55.1472053527832 17662.509765625 55.150447845458984 12140.60546875 56.04384231567383 8719.1943359375 57.4862174987793 10293.8193359375 59.468994140625 8492.466796875 65.03994750976562 33125.53125 66.34773254394531 10748.7578125 66.38833618164062 8081.7958984375 67.01856994628906 11335.7001953125 67.03821563720703 8889.5712890625 70.69144439697266 26465.76171875 70.69629669189453 22987.634765625 70.7079849243164 41163.39453125 70.71280670166016 27692.685546875 70.71781158447266 33168.97265625 70.72422790527344 12137.2890625 70.72848510742188 20009.890625 70.73583984375 25221.20703125 70.73853302001953 22201.353515625 70.74571990966797 18720.0078125 70.75288391113281 16326.6025390625 70.76036071777344 16968.837890625 70.7686996459961 9164.58984375 70.7771987915039 22587.044921875 70.78040313720703 9605.8505859375 70.79087829589844 11356.8017578125 70.79430389404297 15153.4560546875 70.80895233154297 9255.2421875 70.81175994873047 14499.3759765625 70.82557678222656 8953.3701171875 70.82852935791016 9616.828125 70.84423065185547 8214.8095703125 79.26905059814453 8991.1474609375 79.83045959472656 8106.94970703125 81.79475402832031 11649.7421875 85.24636840820312 20416.19140625 85.25102996826172 32137.76953125 88.48957061767578 10283.2978515625 91.01908874511719 58640.78125 94.10653686523438 14929.96875 94.11383819580078 15745.0986328125 94.13196563720703 19596.3359375 94.13983154296875 31159.8359375 94.15107727050781 18529.861328125 94.16842651367188 15868.41796875 94.1743392944336 20818.814453125 94.17855834960938 15798.07421875 94.18951416015625 15597.376953125 94.2026138305664 12441.986328125 94.21575927734375 16249.146484375 94.23326110839844 15810.84765625 94.23892974853516 15902.22265625 94.25904846191406 13555.15234375 94.26581573486328 12246.8701171875 94.28546142578125 13830.0009765625 97.93455505371094 9465.279296875 101.6971664428711 8148.0888671875 103.45579528808594 8811.6611328125 108.99007415771484 15373.9833984375 108.99319458007812 15270.39453125 108.99681854248047 16401.7734375 109.00025177001953 17736.6015625 109.00361633300781 17814.119140625 109.00701904296875 19696.08984375 109.01068115234375 28188.130859375 109.01373291015625 25583.68359375 109.01748657226562 31025.27734375 109.0298843383789 4862701.5 109.04167938232422 23649.26171875 109.04478454589844 25774.802734375 109.0486068725586 33213.359375 109.05550384521484 28225.41796875 109.05792236328125 15489.541015625 109.06229400634766 18877.15234375 109.06527709960938 12987.87109375 113.51449584960938 9554.66015625 115.96100616455078 8983.173828125 115.97840881347656 11349.7021484375 131.4327392578125 9563.3798828125 131.46006774902344 11429.3271484375 131.47689819335938 26136.9453125 131.49365234375 14121.4228515625 131.52159118652344 18367.0 131.5330810546875 12939.84375 131.5574951171875 13822.3955078125 131.5850372314453 10817.7177734375 131.59988403320312 13523.63671875 131.62722778320312 11932.013671875 134.95462036132812 33828.35546875 134.9590301513672 26896.388671875 134.97830200195312 56913.70703125 134.98292541503906 50456.453125 134.98745727539062 47892.4921875 135.00912475585938 8593689.0 135.0254364013672 43651.34765625 135.0352325439453 64188.875 135.03958129882812 44395.3515625 135.0446319580078 44674.125 135.04922485351562 38387.33984375 152.85110473632812 28334.384765625 152.85629272460938 15524.5048828125 152.9312286376953 44320.06640625 152.9370880126953 22489.166015625 152.9423065185547 52661.34375 152.9769744873047 64301.8203125 152.9825439453125 90005.5625 152.9883270263672 85027.5859375 152.99388122558594 90237.59375 152.9996337890625 84372.7265625 153.0196533203125 13923403.0 153.0397186279297 71455.53125 153.04542541503906 103037.84375 153.0513153076172 91861.484375 153.0568084716797 72493.6640625 153.06256103515625 80454.2734375 153.20089721679688 10601.25 153.20559692382812 23117.787109375 154.02557373046875 9675.5087890625 157.0188446044922 8805.5869140625 157.40489196777344 10905.59375 END IONS BEGIN IONS TITLE=CCMSLIB00006675989 PEPMASS=307.046295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675989 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675989 SCANS=645 70.68089294433594 6542.55615234375 70.68511962890625 8042.82470703125 70.6991195678711 15242.4912109375 70.70195007324219 15813.701171875 70.71134948730469 5869.95458984375 70.71681213378906 12857.3193359375 70.72013092041016 7399.61474609375 70.72492218017578 14513.380859375 70.73003387451172 9936.9775390625 70.7419662475586 19610.013671875 70.74610900878906 12459.1376953125 70.75102996826172 4070.9501953125 70.75489807128906 12615.76953125 70.76060485839844 7850.9931640625 70.78091430664062 7814.66455078125 70.78501892089844 8505.2919921875 70.79816436767578 6154.923828125 70.80280303955078 6349.69921875 70.81533813476562 6679.50830078125 70.91297149658203 4146.05615234375 73.9377670288086 3654.046630859375 73.93978881835938 4254.14697265625 74.35187530517578 3751.82275390625 76.41236877441406 3599.637939453125 77.54351806640625 4213.966796875 85.2464599609375 5006.86083984375 85.25247955322266 16322.0419921875 85.27689361572266 3673.46044921875 94.11705780029297 3718.2392578125 94.1226806640625 6479.72314453125 94.12945556640625 7111.19775390625 94.13594818115234 7769.56494140625 94.15032196044922 9737.4697265625 94.15644073486328 6513.50537109375 94.16300964355469 9314.4130859375 94.1827392578125 17693.091796875 94.20249938964844 7288.41650390625 94.21102905273438 7707.76123046875 94.22921752929688 6887.38232421875 94.24313354492188 7147.91064453125 94.25458526611328 4016.18115234375 94.27021789550781 9227.375 102.44793701171875 3756.705810546875 103.22638702392578 3525.333984375 118.7840347290039 3754.98291015625 127.52555847167969 3559.982177734375 130.92616271972656 4196.72216796875 131.2181854248047 5989.86962890625 131.35427856445312 3661.263427734375 131.45530700683594 5532.97998046875 131.46852111816406 6135.107421875 131.47666931152344 4644.990234375 131.4893341064453 8815.6298828125 131.512451171875 7097.22216796875 131.5216827392578 5825.27978515625 131.53451538085938 8089.9375 131.54647827148438 6590.2021484375 131.5657196044922 4597.486328125 131.5769500732422 6996.08056640625 131.58860778808594 5028.099609375 131.621826171875 6317.93505859375 131.63473510742188 4820.43017578125 135.46009826660156 4749.88818359375 136.2725372314453 3976.944580078125 143.1732635498047 4441.36474609375 149.45257568359375 3653.2001953125 153.01956176757812 416255.9375 167.01116943359375 4271.82861328125 191.08184814453125 8602.8359375 191.10488891601562 13371.37890625 191.1280059814453 8584.3447265625 192.28408813476562 8603.5625 196.36610412597656 7436.92041015625 196.3857879638672 8148.2734375 196.4075927734375 4765.3359375 196.43801879882812 6715.64892578125 196.4645233154297 12717.966796875 196.48675537109375 6702.978515625 196.52735900878906 5793.74853515625 196.5413055419922 8181.76220703125 196.58721923828125 6966.35107421875 196.60362243652344 5901.28466796875 196.6472930908203 5296.591796875 196.66802978515625 6373.591796875 199.01075744628906 3838.35986328125 199.1022186279297 7644.68310546875 199.91055297851562 10687.6611328125 206.18646240234375 4695.1904296875 239.26290893554688 4221.17919921875 245.78396606445312 4400.15966796875 260.9572448730469 6212.2763671875 271.1520690917969 12617.3720703125 283.8636474609375 19055.3359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675990 PEPMASS=329.028473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675990 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675990 SCANS=687 85.26412963867188 14806.369140625 85.27692413330078 5382.5087890625 89.68953704833984 4098.337890625 94.09616088867188 9539.296875 94.10282897949219 7790.98193359375 94.12643432617188 13363.2265625 94.13611602783203 6192.48828125 94.15275573730469 4559.7392578125 94.16207122802734 11529.1875 94.16859436035156 6985.6220703125 94.1746597290039 5649.91015625 94.17923736572266 6750.87060546875 94.1891860961914 5075.771484375 94.20140075683594 8167.55615234375 94.2282943725586 7163.41064453125 94.25416564941406 5892.0029296875 94.28086853027344 4543.9482421875 96.1474380493164 4177.86962890625 97.6809310913086 4088.078857421875 109.02955627441406 6184.5859375 118.92508697509766 3559.962646484375 122.68563079833984 3688.9765625 130.51026916503906 3666.43212890625 131.41790771484375 6335.19384765625 131.4499969482422 6749.974609375 131.46072387695312 8656.0908203125 131.50341796875 10120.453125 131.5168914794922 7336.9462890625 131.53932189941406 7269.5693359375 131.5810546875 8679.388671875 131.6248779296875 5164.21484375 135.00840759277344 14950.9482421875 136.79055786132812 4103.0126953125 138.02999877929688 4612.3232421875 153.01951599121094 429182.1875 158.63694763183594 4175.458984375 163.63206481933594 3608.182373046875 163.83798217773438 3567.049560546875 167.01478576660156 6629.40673828125 167.05279541015625 5602.763671875 173.3815155029297 4474.10498046875 175.4225616455078 3979.625 185.3855438232422 4164.3046875 190.9962921142578 8368.6787109375 191.01780700683594 6943.109375 191.0416717529297 9167.3359375 191.11180114746094 47251.33984375 191.1636199951172 9921.1962890625 191.21998596191406 4531.7900390625 191.27859497070312 4058.355712890625 192.2977294921875 6158.7529296875 196.36376953125 12722.435546875 196.39901733398438 4515.6787109375 196.43836975097656 12974.9921875 196.4647979736328 7671.8056640625 196.501953125 10689.041015625 196.5205535888672 5062.79541015625 196.5803985595703 9175.08203125 196.65737915039062 6444.52880859375 199.1046600341797 5614.25732421875 199.91429138183594 8290.39453125 206.1914520263672 5612.73681640625 236.07257080078125 4184.9609375 236.50205993652344 4441.25439453125 236.83921813964844 4701.0029296875 238.31155395507812 4284.09619140625 250.35662841796875 4111.3486328125 258.93145751953125 3887.950439453125 260.8170166015625 4771.02978515625 260.96234130859375 6241.6708984375 271.1371765136719 6006.3583984375 271.1703186035156 8681.2275390625 281.4566955566406 4699.7578125 281.8300476074219 4605.111328125 283.8630065917969 17775.3203125 285.0241394042969 11476.5068359375 306.1391296386719 4408.31689453125 324.545166015625 4490.8447265625 324.718994140625 11080.958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006675991 PEPMASS=153.019562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675991 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675991 SCANS=667 55.04632568359375 11187.0107421875 55.04963684082031 15441.6162109375 55.055763244628906 16257.5146484375 55.05861282348633 37918.01171875 55.06131362915039 48676.625 55.06471633911133 22487.595703125 55.0676155090332 20126.919921875 55.070858001708984 50776.75 55.07273483276367 56326.4375 55.076351165771484 52672.40625 55.07857894897461 27471.55859375 55.085052490234375 54377.375 55.08832931518555 80144.0078125 55.090736389160156 22960.33203125 55.09494400024414 59663.86328125 55.0971565246582 22751.2734375 55.10151290893555 23599.671875 55.103878021240234 12406.216796875 55.108760833740234 42369.4609375 55.11276626586914 22718.375 55.11385726928711 22216.23828125 55.1185417175293 21282.896484375 55.12143325805664 22069.66015625 55.123416900634766 34080.3359375 55.126312255859375 10545.69921875 55.12825393676758 9708.310546875 55.13042068481445 32412.50390625 55.13494110107422 33768.73828125 55.140098571777344 12528.1640625 55.14227294921875 31189.6015625 55.14658737182617 24342.958984375 55.15156936645508 14290.2919921875 55.154205322265625 26974.755859375 55.15869140625 17444.74609375 55.16615295410156 16109.9736328125 55.169795989990234 15285.0087890625 55.18174362182617 9863.244140625 55.189964294433594 9983.93359375 55.193878173828125 10637.0244140625 63.363643646240234 10165.9560546875 65.04009246826172 37556.83203125 70.2855453491211 11050.0224609375 70.71320343017578 11776.994140625 70.717041015625 20044.078125 70.72218322753906 18596.373046875 70.72576904296875 11242.0986328125 70.73045349121094 22842.826171875 70.73432159423828 43093.2734375 70.73958587646484 24831.64453125 70.74818420410156 13204.98828125 70.75192260742188 30226.349609375 70.75650787353516 40177.73828125 70.76618957519531 38653.12109375 70.77598571777344 17844.2578125 70.78623962402344 11677.8193359375 70.79110717773438 20931.53515625 70.79595184326172 14832.3671875 70.80084228515625 13668.20703125 70.80445098876953 9271.369140625 70.80767822265625 25170.466796875 70.81436157226562 12990.56640625 70.81765747070312 17275.177734375 70.82502746582031 12684.123046875 70.83103942871094 16260.6513671875 70.83512115478516 16735.666015625 76.32601165771484 10041.2490234375 79.81095886230469 8847.7080078125 83.6651840209961 8663.35546875 85.24269104003906 11099.7333984375 85.2510986328125 14731.5087890625 85.2568359375 27840.5234375 85.26128387451172 8798.5927734375 85.270263671875 16121.759765625 88.48565673828125 11840.1884765625 91.01925659179688 49805.75 94.14517974853516 10927.6708984375 94.15339660644531 13424.7783203125 94.16587829589844 21449.73046875 94.17650604248047 25088.072265625 94.19344329833984 36863.05859375 94.20063781738281 12922.9775390625 94.20317840576172 13363.3095703125 94.20818328857422 12288.8759765625 94.2148666381836 22409.349609375 94.22921752929688 12731.572265625 94.25236511230469 17972.333984375 94.26071166992188 20331.046875 94.27833557128906 15587.779296875 94.28819274902344 14644.89453125 94.29537200927734 12530.255859375 96.94983673095703 8985.779296875 102.11241149902344 9781.078125 108.97309875488281 17368.26171875 108.9791259765625 12993.9619140625 108.98328399658203 17248.98828125 108.9933853149414 15821.9443359375 108.99652099609375 13778.0361328125 109.00031280517578 20467.939453125 109.00357055664062 19921.84765625 109.00716400146484 26160.849609375 109.01055908203125 27052.74609375 109.01382446289062 28301.951171875 109.01753997802734 34519.5703125 109.02982330322266 5209915.0 109.0372085571289 44845.94921875 109.04178619384766 19951.90234375 109.04499816894531 33021.15625 109.0481185913086 25047.15234375 109.05181884765625 27280.767578125 109.0552749633789 23662.322265625 109.05865478515625 21708.537109375 109.06217956542969 21734.47265625 109.06505584716797 13014.708984375 110.85755920410156 11212.513671875 128.58470153808594 8651.4677734375 131.51028442382812 16840.587890625 131.5291290283203 18145.033203125 131.55343627929688 23029.50390625 131.56967163085938 15140.0712890625 131.61813354492188 13799.740234375 131.65792846679688 12885.216796875 131.6663818359375 14999.0615234375 134.98306274414062 63601.390625 134.9874725341797 55248.296875 135.00904846191406 9066492.0 135.01992797851562 48797.03125 135.0254669189453 45925.87890625 135.03517150878906 52061.18359375 135.03970336914062 57688.9140625 144.8069305419922 10925.296875 152.9541015625 50992.92578125 152.95956420898438 68664.3125 152.9655303955078 59967.02734375 152.97105407714844 87197.828125 152.97683715820312 71500.578125 152.98257446289062 90463.75 152.98828125 115473.5625 152.99395751953125 97920.2265625 152.99961853027344 105941.0703125 153.0195770263672 16033047.0 153.0399627685547 79636.3984375 153.04534912109375 116371.9453125 153.05123901367188 95083.421875 153.05686950683594 91137.453125 153.06260681152344 95421.1640625 153.06842041015625 64091.14453125 153.07400512695312 74271.15625 END IONS BEGIN IONS TITLE=CCMSLIB00006675992 PEPMASS=307.046295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675992 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675992 SCANS=668 70.721435546875 7138.74951171875 70.726806640625 8774.9931640625 70.73115539550781 7927.712890625 70.73827362060547 14192.2060546875 70.74502563476562 15628.220703125 70.75141906738281 7192.37255859375 70.75557708740234 8340.7119140625 70.75908660888672 6079.75830078125 70.76545715332031 15290.267578125 70.77403259277344 10365.4404296875 70.78343200683594 7521.5927734375 70.7884750366211 5296.4580078125 70.7936782836914 10955.4404296875 70.80083465576172 11559.0458984375 70.80792236328125 8598.69140625 70.81175994873047 7525.38916015625 70.81793212890625 7336.39404296875 70.82564544677734 11854.517578125 70.83261108398438 7104.08984375 70.86373138427734 3693.032958984375 70.87728881835938 4536.47509765625 74.92921447753906 3813.4091796875 78.15510559082031 4638.19677734375 80.68095397949219 4030.24658203125 84.78340148925781 3873.804443359375 85.24988555908203 4858.32666015625 85.2573471069336 10913.4130859375 85.35789489746094 4174.25048828125 90.13896179199219 3847.886474609375 94.1705093383789 7732.328125 94.18238067626953 8919.8603515625 94.18733215332031 9930.2353515625 94.19713592529297 6379.72412109375 94.20165252685547 7804.9697265625 94.20849609375 10195.25 94.22403717041016 8053.9296875 94.2359619140625 3867.8955078125 94.24097442626953 5226.94970703125 94.26605224609375 5990.0751953125 94.27806854248047 9039.8359375 94.3001937866211 5482.99365234375 94.3044204711914 6634.08447265625 96.36878204345703 4300.1015625 109.02767944335938 3983.720947265625 122.74956512451172 3720.708740234375 131.21083068847656 5742.400390625 131.5206756591797 5767.7822265625 131.53439331054688 7573.45361328125 131.5462188720703 9420.515625 131.5649871826172 8798.9345703125 131.576171875 6571.53076171875 131.5876922607422 7002.98876953125 131.60934448242188 6135.580078125 131.62350463867188 5183.3642578125 131.63653564453125 6270.93896484375 131.65377807617188 3993.758544921875 131.67820739746094 5911.91259765625 131.72520446777344 3986.557861328125 131.7329559326172 3475.20458984375 146.92311096191406 3875.414794921875 153.01953125 522281.125 164.0618438720703 3600.730712890625 167.0061798095703 8815.4765625 177.61614990234375 4132.5888671875 191.10986328125 15753.37890625 191.12374877929688 13503.79296875 191.13943481445312 9420.068359375 192.08848571777344 3889.41015625 192.2719268798828 6400.880859375 196.46505737304688 8610.4326171875 196.48692321777344 7689.25146484375 196.5034942626953 10131.46875 196.52235412597656 9949.0693359375 196.54721069335938 6265.5 196.5576171875 6002.298828125 196.58360290527344 12249.4130859375 196.60244750976562 8060.529296875 196.64625549316406 9830.4423828125 196.7261505126953 9341.7177734375 196.80563354492188 5418.30126953125 198.7767791748047 4698.24169921875 199.09286499023438 7015.87646484375 199.90414428710938 9022.9033203125 207.54745483398438 4481.484375 260.9468078613281 7573.1650390625 271.1346435546875 11860.0595703125 281.6893005371094 4349.52001953125 283.8628845214844 19036.97265625 308.4869689941406 5343.470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006675993 PEPMASS=329.02832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_6_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_6_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=9338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675993 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675993 SCANS=689 85.24102783203125 4773.51904296875 85.2474594116211 15710.1220703125 87.29379272460938 4029.8203125 88.48560333251953 5383.72314453125 90.84294891357422 3736.948486328125 94.17626953125 4813.53173828125 94.18289947509766 9650.3134765625 94.20171356201172 11424.8984375 94.2087631225586 12206.3076171875 94.21326446533203 4670.28076171875 94.22007751464844 6158.4267578125 94.23448944091797 6198.38330078125 94.24308013916016 5367.67626953125 94.2491683959961 5513.896484375 94.2555923461914 5499.19873046875 94.26448822021484 7448.18359375 94.2791519165039 5266.30615234375 94.2885971069336 10308.689453125 94.29823303222656 5775.1982421875 94.3061294555664 4528.58544921875 94.31427764892578 8232.3427734375 94.33985900878906 5343.576171875 94.35283660888672 4871.94091796875 94.3730697631836 4404.13671875 98.96067810058594 3974.55419921875 105.6743392944336 3993.524658203125 106.2033920288086 3566.06884765625 109.02974700927734 7888.623046875 115.98689270019531 3579.165771484375 118.1680908203125 4299.482421875 119.5245132446289 4085.98193359375 130.0412139892578 3604.006591796875 131.53428649902344 5651.74267578125 131.56658935546875 7357.83447265625 131.5778045654297 8923.8251953125 131.60897827148438 4592.3056640625 131.66287231445312 11240.3173828125 131.70814514160156 5411.951171875 131.74014282226562 4178.70556640625 135.00955200195312 11104.908203125 145.49050903320312 4506.20068359375 146.41287231445312 5132.43359375 153.01953125 454784.3125 171.0921630859375 4358.21484375 185.93075561523438 4010.5927734375 190.8890838623047 6152.35595703125 190.977783203125 4283.68994140625 190.9971466064453 6195.796875 191.037841796875 8683.6162109375 191.11013793945312 48020.96484375 191.17393493652344 9599.5419921875 191.22671508789062 5686.3154296875 191.24029541015625 4684.798828125 192.2700958251953 4767.76025390625 196.46585083007812 4798.826171875 196.53582763671875 12011.5341796875 196.56175231933594 5378.08935546875 196.58966064453125 7719.55029296875 196.61807250976562 4662.76904296875 196.64779663085938 7185.05615234375 196.68898010253906 11767.857421875 196.7059326171875 6739.4970703125 196.7710723876953 6603.630859375 196.90232849121094 5375.14892578125 199.0917510986328 6538.3798828125 199.90647888183594 8501.1572265625 206.17977905273438 7403.72314453125 260.94732666015625 7486.505859375 271.13311767578125 11845.1044921875 278.5338134765625 4056.10498046875 283.86334228515625 15713.95703125 285.0253601074219 11531.896484375 324.9736022949219 4981.63916015625 325.0373229980469 6393.8740234375 END IONS BEGIN IONS TITLE=CCMSLIB00006675994 PEPMASS=171.137939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_ethylhexyl_acetate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_ethylhexyl_acetate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(CC)COC(=O)C INCHI=InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3 INCHIAUX=WOYWLLHHWAMFCB-UHFFFAOYSA-N PUBMED=7635.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675994 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675994 SCANS=756 51.7197151184082 4376.58447265625 51.72854232788086 3171.16748046875 52.285186767578125 4452.63427734375 52.286624908447266 4065.10498046875 52.28889846801758 9956.1572265625 52.29146194458008 9324.7275390625 52.29330062866211 11655.283203125 52.29594421386719 14048.8876953125 52.297828674316406 9540.4814453125 52.30027770996094 30044.259765625 52.30384826660156 27926.279296875 52.30681610107422 23452.662109375 52.30875015258789 6653.73974609375 52.31134796142578 44734.86328125 52.314754486083984 28227.974609375 52.319419860839844 22238.34765625 52.32217025756836 15478.9697265625 52.32585144042969 29489.4921875 52.328182220458984 28854.607421875 52.33143615722656 25227.458984375 52.334564208984375 13933.24609375 52.337032318115234 24996.4609375 52.34394454956055 24579.955078125 52.348121643066406 14924.56640625 52.350250244140625 16248.8623046875 52.35369110107422 12180.40234375 52.35608673095703 11813.6875 52.36024856567383 20634.046875 52.36539840698242 12623.765625 52.36802673339844 10620.3447265625 52.370018005371094 14022.6748046875 52.3713493347168 13548.1337890625 52.3741569519043 11256.2939453125 52.376441955566406 16382.2685546875 52.37933349609375 15201.80859375 52.3824348449707 6866.111328125 52.385231018066406 8297.5224609375 52.38765335083008 17512.201171875 52.39057159423828 13870.30859375 52.39373016357422 5138.173828125 52.3963508605957 7267.486328125 52.39860153198242 9020.2197265625 52.40135955810547 12321.34765625 52.407142639160156 5192.0283203125 52.409542083740234 10187.9853515625 52.41279602050781 8629.677734375 52.41826248168945 5674.89697265625 52.42085266113281 9270.6162109375 52.423763275146484 5588.62109375 52.42949295043945 3518.9384765625 52.43168640136719 5426.888671875 52.43521499633789 4045.039306640625 52.592105865478516 3650.40478515625 53.0256233215332 3387.060302734375 56.143829345703125 3318.646728515625 57.98298645019531 5793.11328125 58.865169525146484 3240.768798828125 59.86952590942383 3309.079345703125 63.56089782714844 4907.4296875 65.45740509033203 4824.49072265625 67.16416931152344 5074.75732421875 67.17037200927734 8768.03515625 67.17357635498047 10533.3583984375 67.17650604248047 10639.3603515625 67.18001556396484 12010.9482421875 67.1828384399414 8907.384765625 67.1866683959961 18214.515625 67.18928527832031 15954.40625 67.19153594970703 16628.55859375 67.19493865966797 11793.2568359375 67.19876098632812 18262.359375 67.20346069335938 9573.197265625 67.20999145507812 20202.3203125 67.2164077758789 7845.72509765625 67.22107696533203 9889.5634765625 67.22335815429688 7060.84033203125 67.22727966308594 12409.9619140625 67.23245239257812 13877.7255859375 67.24187469482422 13988.830078125 67.24577331542969 4977.66748046875 67.24920654296875 7384.6318359375 67.25704193115234 12933.580078125 67.26228332519531 12946.88671875 67.26542663574219 9146.919921875 67.27227020263672 7798.2607421875 67.27816772460938 11956.599609375 67.28175354003906 6798.32958984375 67.2879867553711 4643.203125 67.2940902709961 9674.8046875 67.29721069335938 7047.1767578125 67.31098175048828 6360.61669921875 67.3133544921875 6171.6650390625 67.32662200927734 6497.98291015625 67.33026885986328 3713.07177734375 67.34281921386719 4202.22216796875 70.96495056152344 9939.5166015625 74.47594451904297 5385.1767578125 78.48765563964844 4523.57861328125 83.14270782470703 4072.98095703125 85.42936706542969 4374.22021484375 85.43394470214844 6244.0576171875 85.43792724609375 12306.8466796875 89.35002136230469 3717.18115234375 89.42230224609375 8017.37109375 89.42778778076172 5372.1796875 89.4340591430664 5460.3203125 89.4373779296875 9663.7734375 89.44660949707031 14940.0283203125 89.45378112792969 9584.3369140625 89.46115112304688 14864.6298828125 89.47142791748047 11874.21875 89.47991943359375 10155.267578125 89.49432373046875 6831.82666015625 89.50352478027344 10998.7763671875 89.5133285522461 8563.404296875 89.51789855957031 7312.18017578125 89.52869415283203 5938.76123046875 89.53325653076172 7606.5791015625 89.54273223876953 6775.5126953125 89.55833435058594 11325.509765625 89.57289123535156 6290.8291015625 89.58311462402344 8955.89453125 89.60758209228516 5944.720703125 89.63056182861328 4755.03466796875 94.84019470214844 3420.646728515625 108.94287872314453 4595.99267578125 110.76021575927734 4359.3779296875 118.96593475341797 3773.59765625 124.88447570800781 4980.283203125 124.90106201171875 4888.04541015625 124.90699005126953 4094.649658203125 124.91592407226562 7735.67724609375 124.92650604248047 7195.8408203125 124.93914794921875 9854.134765625 124.94732666015625 11331.06640625 124.95990753173828 8933.6328125 124.96886444091797 6648.18701171875 124.98847961425781 5357.86669921875 125.0114517211914 10321.0458984375 125.02706909179688 7811.43798828125 125.05662536621094 7855.466796875 125.07621765136719 7806.80908203125 125.09756469726562 4620.65185546875 135.8911895751953 4285.5654296875 142.75405883789062 3678.44775390625 167.74180603027344 4614.32080078125 185.92811584472656 3984.01171875 186.6088409423828 8199.208984375 186.63043212890625 14614.423828125 186.65977478027344 12204.8466796875 186.6871795654297 7403.73583984375 186.70924377441406 11138.7919921875 186.72984313964844 10136.4560546875 186.7767333984375 11649.025390625 186.80674743652344 4997.2197265625 186.84881591796875 12796.83203125 186.8818359375 5603.3017578125 186.91224670410156 6249.4677734375 186.97862243652344 4750.580078125 190.6177520751953 4836.33447265625 190.64698791503906 8858.146484375 190.70643615722656 42753.04296875 190.75987243652344 6475.57666015625 190.7770233154297 7634.8798828125 190.81063842773438 5086.99267578125 201.04136657714844 7237.49951171875 201.2135009765625 3970.452880859375 206.879150390625 6086.92138671875 261.83111572265625 8872.935546875 270.4318542480469 3885.512939453125 275.7428894042969 3928.766845703125 280.5762634277344 3775.142333984375 283.7622985839844 4836.07568359375 283.8597106933594 27570.576171875 290.9384765625 4434.9833984375 308.46539306640625 6022.2294921875 308.6385803222656 7898.50048828125 308.76593017578125 4201.9140625 308.9202575683594 4390.06494140625 313.81005859375 4436.5478515625 341.4552307128906 4805.09521484375 341.73992919921875 20845.927734375 341.7912902832031 10774.361328125 341.9872131347656 6336.76416015625 348.0615234375 3994.017578125 349.2470397949219 4930.1376953125 353.2097473144531 9817.6279296875 353.4462890625 4160.62060546875 353.4795837402344 4013.96875 353.5438537597656 5351.7744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006675995 PEPMASS=151.040161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675995 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675995 SCANS=895 56.118675231933594 6539.82763671875 56.121883392333984 5662.291015625 56.124908447265625 9397.294921875 56.12767028808594 10354.92578125 56.13059997558594 16429.603515625 56.13399124145508 11318.69140625 56.13740158081055 19227.50390625 56.13986587524414 17565.689453125 56.14249038696289 17582.626953125 56.14408874511719 12643.646484375 56.146392822265625 11241.703125 56.151607513427734 19517.625 56.15626525878906 20819.04296875 56.15937805175781 10226.7880859375 56.164573669433594 16169.548828125 56.167484283447266 13195.232421875 56.1719970703125 9306.12890625 56.1789665222168 22084.9765625 56.182945251464844 11066.5888671875 56.186981201171875 8640.46484375 56.189483642578125 5865.45263671875 56.19189453125 9781.3671875 56.193511962890625 11675.1484375 56.19637680053711 9279.3916015625 56.20122146606445 8462.0361328125 56.202980041503906 6239.1064453125 56.206085205078125 15370.0771484375 56.2088737487793 12080.1220703125 56.21141052246094 5776.9189453125 56.21840286254883 8186.92626953125 56.22115707397461 6709.8916015625 56.229530334472656 7846.876953125 56.23490524291992 5932.2978515625 56.23624038696289 5354.19775390625 56.241817474365234 6947.08544921875 56.24786376953125 5248.26611328125 56.25117874145508 4710.2275390625 56.253543853759766 5209.85107421875 56.259239196777344 4641.0419921875 67.81424713134766 4684.029296875 68.7311019897461 3659.177978515625 72.08817291259766 5591.8876953125 72.0924301147461 8033.03173828125 72.0965576171875 6514.296875 72.10324096679688 12681.287109375 72.10558319091797 11707.86328125 72.10972595214844 9894.6767578125 72.11446380615234 10417.0830078125 72.12139892578125 13427.875 72.12721252441406 12908.8701171875 72.13385772705078 6377.9873046875 72.137451171875 6383.939453125 72.14290618896484 9985.193359375 72.15254211425781 9078.3544921875 72.15807342529297 13639.201171875 72.16207885742188 8752.1923828125 72.16736602783203 7742.62646484375 72.17420959472656 6133.63916015625 72.17835235595703 4335.447265625 72.18143463134766 12463.29296875 72.1920394897461 7995.76318359375 72.19588470458984 6371.2333984375 72.1995849609375 10520.8125 72.20559692382812 5171.177734375 72.21866607666016 6109.13818359375 72.23711395263672 4054.1435546875 72.24315643310547 4487.37451171875 72.50570678710938 4389.16748046875 85.18415069580078 13546.8974609375 85.19552612304688 5083.53662109375 89.62522888183594 3270.255615234375 95.97867584228516 5147.50634765625 95.9908447265625 6868.0380859375 95.99474334716797 7390.0908203125 96.00082397460938 8380.708984375 96.0055923461914 7630.57763671875 96.0177230834961 11060.5595703125 96.02693939208984 7749.1416015625 96.04447937011719 3488.137939453125 96.05232238769531 7100.65771484375 96.06157684326172 8299.6279296875 96.07320404052734 6890.666015625 96.08413696289062 7340.0126953125 96.09404754638672 4506.46337890625 96.11206817626953 7320.5263671875 96.13703918457031 6511.9609375 96.16451263427734 5339.8974609375 106.73028564453125 5300.26953125 106.94503784179688 10788.662109375 106.94790649414062 5478.3955078125 106.9515609741211 8072.20166015625 106.95446014404297 5731.52685546875 106.98175048828125 11427.3017578125 106.98487091064453 9072.3232421875 106.99179077148438 14375.3076171875 106.99498748779297 13129.83203125 106.99833679199219 12743.333984375 107.00164794921875 13239.9296875 107.00514221191406 17083.09765625 107.00833892822266 15797.8935546875 107.01171112060547 17750.36328125 107.01522064208984 23118.845703125 107.0182876586914 20320.830078125 107.02188873291016 28181.91796875 107.02527618408203 28695.892578125 107.02819061279297 23894.47265625 107.03189849853516 38268.92578125 107.03514099121094 34524.63671875 107.03854370117188 37894.57421875 107.05047607421875 5598290.5 107.06192016601562 25612.865234375 107.0653305053711 36431.3359375 107.06863403320312 34568.8203125 107.07212829589844 39085.37890625 107.07516479492188 25517.861328125 107.07855987548828 21378.87109375 107.08214569091797 25582.255859375 107.08514404296875 17308.337890625 107.08892059326172 24840.865234375 107.09185791015625 15448.9501953125 107.09881591796875 15686.1064453125 107.10211181640625 13799.765625 107.10552978515625 13693.6103515625 107.1088638305664 12360.916015625 107.11205291748047 10144.1142578125 107.16600799560547 8648.0107421875 107.16841125488281 3703.517333984375 109.59588623046875 4234.57421875 131.2700958251953 5555.951171875 134.06724548339844 4555.6025390625 134.07992553710938 5388.69970703125 134.08859252929688 4332.7470703125 134.10450744628906 10584.01171875 134.15036010742188 7969.58740234375 134.1792449951172 5004.01611328125 134.2093963623047 7678.05859375 134.28567504882812 6043.75732421875 137.98814392089844 4123.2109375 144.09205627441406 3593.162353515625 157.46533203125 6447.15234375 159.04690551757812 3691.70654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006675996 PEPMASS=303.087494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675996 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675996 SCANS=826 72.06986999511719 8307.6240234375 72.08036804199219 8633.234375 72.08419036865234 10100.9521484375 72.08828735351562 17690.421875 72.09565734863281 9512.61328125 72.09889221191406 9923.4150390625 72.11167907714844 7573.7568359375 72.11471557617188 12277.666015625 72.1231460571289 6393.98486328125 72.12820434570312 12946.197265625 72.13201141357422 6613.11962890625 72.13667297363281 6256.96923828125 72.14549255371094 8188.3515625 72.1507339477539 9445.701171875 72.16120147705078 10006.9111328125 72.169189453125 4697.353515625 72.17882537841797 8407.2099609375 72.1962661743164 7228.21533203125 72.21345520019531 5729.32470703125 73.69729614257812 3946.37109375 85.16903686523438 4976.82763671875 85.18132019042969 12956.1279296875 85.19432830810547 5683.70654296875 87.04051971435547 3791.650390625 87.18429565429688 3919.57666015625 95.93118286132812 4115.74267578125 95.9417495727539 3852.23876953125 95.95243072509766 4422.65234375 95.95954132080078 4831.92724609375 95.96807861328125 11844.0380859375 95.97998809814453 7931.66943359375 95.98529815673828 7208.96240234375 95.99464416503906 7175.09716796875 96.0029067993164 7267.01171875 96.01927947998047 7630.07421875 96.02986145019531 9141.1025390625 96.05783081054688 6234.2041015625 96.0792465209961 5998.26171875 96.08817291259766 4747.1806640625 96.10464477539062 6265.50048828125 96.13323974609375 4025.216552734375 102.72589111328125 4523.54638671875 103.52638244628906 4589.5517578125 107.05035400390625 145786.375 127.42910766601562 3649.25732421875 131.27081298828125 7487.3212890625 134.03240966796875 7835.791015625 134.0435333251953 7029.775390625 134.06004333496094 6744.998046875 134.07691955566406 8874.4775390625 134.10934448242188 7919.68798828125 134.12730407714844 11152.8564453125 134.17608642578125 3750.4365234375 134.1817169189453 4691.41748046875 134.19174194335938 4677.34814453125 144.45826721191406 4585.560546875 145.88885498046875 4121.37646484375 150.96949768066406 4691.01025390625 150.9751434326172 4182.37744140625 151.00340270996094 11139.255859375 151.01348876953125 6860.53662109375 151.01840209960938 6306.23388671875 151.04006958007812 1678488.375 151.05955505371094 6738.63720703125 151.06475830078125 9309.0009765625 151.075439453125 7074.3974609375 151.08120727539062 6329.71044921875 151.0859832763672 5188.63232421875 151.09242248535156 5231.009765625 151.0980987548828 4630.4697265625 156.2774200439453 3638.58837890625 157.46539306640625 4638.0 192.36090087890625 9454.9072265625 198.72706604003906 7231.8203125 199.50762939453125 8604.0390625 200.18869018554688 3535.8037109375 200.2145233154297 8688.6337890625 200.24928283691406 4200.1669921875 200.2719268798828 7447.04638671875 200.29238891601562 8781.1005859375 200.31451416015625 8070.3095703125 200.33583068847656 6115.75048828125 200.36447143554688 6230.25439453125 200.38807678222656 11267.4873046875 200.47056579589844 8014.26171875 200.5733642578125 4894.65771484375 209.06008911132812 4180.6748046875 214.32882690429688 4495.37890625 219.40359497070312 3988.020751953125 236.9294891357422 3770.286376953125 248.70632934570312 3555.022216796875 260.7369384765625 7659.02294921875 271.26092529296875 14170.001953125 279.9913635253906 4508.35546875 280.290283203125 5324.73486328125 280.4512023925781 4514.26904296875 280.6503601074219 4551.60693359375 281.2210388183594 4364.75634765625 281.4045715332031 4370.42041015625 283.86187744140625 9579.736328125 289.0025329589844 4368.099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006675997 PEPMASS=325.069275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675997 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675997 SCANS=829 75.08912658691406 4005.155029296875 85.17374420166016 6515.4814453125 85.1800765991211 12893.583984375 85.18775177001953 4403.4072265625 89.17037200927734 3857.0419921875 89.79725646972656 3792.246826171875 95.98295593261719 7298.67724609375 95.98600769042969 7110.21533203125 96.00917053222656 12205.021484375 96.0334701538086 7787.33056640625 96.04393768310547 6234.25634765625 96.05242156982422 4915.9541015625 96.05994415283203 5263.1630859375 96.06737518310547 9101.83203125 96.1024398803711 7919.392578125 96.12911987304688 6865.9150390625 96.15657806396484 4940.5947265625 96.18376922607422 4867.84326171875 96.21150970458984 3583.21728515625 107.05045318603516 172364.59375 113.29914093017578 3645.224365234375 115.83374786376953 5143.13134765625 122.15074920654297 3380.33740234375 134.08323669433594 5566.41357421875 134.09217834472656 6289.587890625 134.13198852539062 8599.9296875 134.15777587890625 6057.02099609375 134.1678466796875 5539.02197265625 134.1810302734375 4204.2626953125 134.1925811767578 4270.267578125 134.23255920410156 7398.3876953125 134.26705932617188 4315.48388671875 134.27426147460938 4686.66943359375 134.28652954101562 3434.05126953125 134.31991577148438 3924.4833984375 143.46067810058594 3851.70361328125 151.04014587402344 740534.0625 161.40032958984375 4780.66796875 166.14015197753906 3715.7490234375 166.87347412109375 4976.33544921875 168.97552490234375 3966.06201171875 173.0228271484375 20091.705078125 173.59414672851562 5068.6376953125 187.0743408203125 4825.72607421875 191.01995849609375 12149.24609375 192.35057067871094 7141.70751953125 198.6517333984375 4339.71337890625 198.731689453125 7874.1259765625 199.50543212890625 8409.2177734375 200.27969360351562 6123.44677734375 200.30152893066406 7388.48046875 200.3343963623047 4418.646484375 200.35940551757812 9460.95703125 200.37937927246094 8113.0029296875 200.40548706054688 6190.39599609375 200.46746826171875 6686.66845703125 200.5162353515625 8426.65234375 200.5530242919922 6831.1474609375 200.59597778320312 4768.48828125 206.0147705078125 6411.712890625 240.37428283691406 4138.4384765625 242.26556396484375 4275.15771484375 257.32977294921875 4792.9140625 260.7388916015625 7439.783203125 271.24505615234375 8486.3671875 273.6080322265625 4337.87548828125 278.1239013671875 5413.8017578125 280.26025390625 4225.1064453125 280.8904113769531 4295.619140625 283.860107421875 9604.927734375 285.3190002441406 4377.17041015625 307.0589904785156 47870.37109375 321.8758544921875 3964.05078125 328.95513916015625 3540.753173828125 331.20855712890625 6612.1396484375 331.4049987792969 5613.6357421875 331.48553466796875 4296.775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006675998 PEPMASS=151.040115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675998 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675998 SCANS=846 56.06206512451172 3505.111083984375 56.064517974853516 5920.1474609375 56.07380676269531 11041.2763671875 56.07734680175781 20906.68359375 56.0791130065918 19959.185546875 56.084251403808594 6151.07373046875 56.090980529785156 25383.193359375 56.095680236816406 13797.4111328125 56.09860610961914 17565.490234375 56.10118865966797 22082.19140625 56.10584259033203 12783.94140625 56.111446380615234 13119.712890625 56.114742279052734 21601.46875 56.11891174316406 13278.7314453125 56.12527847290039 14419.0673828125 56.129844665527344 11673.9384765625 56.13227844238281 10550.529296875 56.13718795776367 13487.4228515625 56.13965606689453 5197.66064453125 56.14259338378906 9790.626953125 56.147064208984375 15097.013671875 56.15509033203125 6678.31884765625 56.1593017578125 15065.0654296875 56.17158889770508 11857.353515625 56.18008804321289 7085.6240234375 56.183502197265625 9353.8046875 56.195716857910156 6855.783203125 56.207969665527344 5559.25048828125 63.91907501220703 3660.19970703125 70.64683532714844 3945.503173828125 72.00711822509766 4687.4013671875 72.02182006835938 9132.67578125 72.02493286132812 13124.091796875 72.02901458740234 6121.19921875 72.04246520996094 20248.8203125 72.04631805419922 5086.11279296875 72.050537109375 9872.98828125 72.05587768554688 10747.806640625 72.05952453613281 7718.2978515625 72.06326293945312 5835.19482421875 72.06761932373047 7686.98828125 72.07117462158203 7702.46142578125 72.07791900634766 13594.6513671875 72.08329772949219 6435.677734375 72.09136199951172 12846.2412109375 72.09811401367188 6521.66650390625 72.10871887207031 9721.9052734375 72.11764526367188 5506.1806640625 72.12310791015625 5693.48291015625 72.12757873535156 5898.12890625 72.13629150390625 7814.5458984375 72.14073181152344 6962.05517578125 72.15430450439453 4887.8505859375 72.15827941894531 5343.68310546875 84.44658660888672 3778.90283203125 85.18708038330078 12954.166015625 85.20050811767578 5890.48779296875 87.06022644042969 4723.26513671875 95.49515533447266 4587.39013671875 95.8819808959961 5568.03515625 95.8863296508789 5665.14111328125 95.908447265625 11269.1396484375 95.9146728515625 11432.9453125 95.92789459228516 7395.61865234375 95.93324279785156 6312.4560546875 95.93922424316406 7219.43896484375 95.94548034667969 7225.28271484375 95.96336364746094 10274.5986328125 95.97718048095703 4378.55078125 95.98286437988281 9196.3193359375 95.98836517333984 6499.36328125 96.0107421875 6959.2197265625 96.02507781982422 6318.58349609375 96.0392074584961 6144.43017578125 96.06625366210938 4698.77978515625 99.14979553222656 4153.06787109375 106.73091125488281 9267.43359375 106.93168640136719 6560.16259765625 106.93435668945312 4166.66796875 106.94837188720703 9006.1015625 106.95148468017578 8749.0830078125 106.95501708984375 7846.76708984375 106.95789337158203 7366.85009765625 106.98503112792969 11275.205078125 106.9881362915039 9325.669921875 106.9952392578125 16633.357421875 106.99810028076172 11032.5380859375 107.00179290771484 18528.26953125 107.00492095947266 17135.703125 107.00826263427734 15202.947265625 107.01187896728516 22312.458984375 107.0149917602539 18725.40234375 107.01853942871094 25374.494140625 107.02169799804688 21919.69140625 107.02526092529297 36007.44921875 107.02847290039062 30607.4296875 107.03157043457031 28783.857421875 107.03540802001953 48170.55859375 107.05045318603516 5763168.0 107.05777740478516 35346.00390625 107.06221008300781 43507.453125 107.06476593017578 29255.140625 107.06881713867188 45368.18359375 107.07199096679688 33328.71484375 107.07495880126953 22120.0703125 107.078857421875 34660.59765625 107.08171081542969 21022.5234375 107.08547973632812 24441.005859375 107.08858489990234 17633.25 107.0921630859375 20132.791015625 107.09539794921875 16332.7109375 107.09879302978516 15167.7099609375 107.10218048095703 16730.81640625 107.10554504394531 14124.9150390625 107.10853576660156 9232.54296875 107.12239837646484 12187.419921875 107.12535095214844 7888.19873046875 107.14590454101562 9132.0400390625 107.14835357666016 4254.966796875 107.16605377197266 8062.67529296875 107.16876220703125 4934.48046875 131.25537109375 4169.39111328125 133.9515838623047 9976.4267578125 133.96437072753906 5311.07470703125 133.9764404296875 4390.47705078125 133.99502563476562 9459.3759765625 134.03024291992188 9511.8447265625 134.04725646972656 3958.0869140625 134.06629943847656 7802.7958984375 134.11439514160156 5337.3193359375 137.88108825683594 4984.025390625 143.46026611328125 4182.23193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006675999 PEPMASS=303.087494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006675999 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675999 SCANS=795 72.02017211914062 5999.9619140625 72.03290557861328 8062.4482421875 72.03726959228516 15848.423828125 72.05487823486328 17550.71875 72.0614242553711 5695.80810546875 72.0650405883789 14527.3994140625 72.0743408203125 7722.02587890625 72.0782241821289 13204.7392578125 72.0831069946289 11176.58984375 72.08963012695312 9578.201171875 72.10140991210938 10398.1474609375 72.11412048339844 6543.94189453125 72.11946105957031 10260.9814453125 72.13201904296875 7438.95068359375 72.13694763183594 9352.0947265625 72.1495590209961 7531.58349609375 72.15454864501953 7944.9482421875 72.17153930664062 6459.2294921875 85.17215728759766 6748.2666015625 85.1839599609375 13106.427734375 88.33074951171875 4954.48583984375 91.94412994384766 4972.91943359375 92.41651153564453 3800.583740234375 95.89942169189453 6237.07373046875 95.90762329101562 6556.08642578125 95.9170913696289 4776.4306640625 95.92630004882812 14078.9228515625 95.9410171508789 10696.5478515625 95.95526123046875 10371.541015625 95.96121978759766 11458.9033203125 95.98085021972656 6650.5810546875 95.99673461914062 6854.8388671875 96.00447845458984 5350.5654296875 96.00839233398438 4015.320068359375 96.01444244384766 4292.34619140625 96.02378845214844 7729.6376953125 96.04336547851562 5165.345703125 96.05154418945312 5084.71875 105.97661590576172 4532.42041015625 107.05040740966797 227207.140625 114.95335388183594 4086.21630859375 120.7399673461914 5010.951171875 131.24574279785156 4615.9306640625 133.97042846679688 9446.5107421875 134.00396728515625 5521.89794921875 134.0172882080078 8168.32470703125 134.0266876220703 8063.2197265625 134.0397491455078 5126.66552734375 134.05210876464844 7432.53173828125 134.07366943359375 5938.13916015625 134.1084747314453 4282.56103515625 134.11741638183594 4334.125 134.1291961669922 4517.140625 141.35838317871094 3955.469482421875 150.9696044921875 5927.2275390625 150.97378540039062 4059.17431640625 150.97943115234375 4067.530029296875 150.9868621826172 7694.71337890625 150.99679565429688 5987.8369140625 151.00343322753906 11905.1962890625 151.0142822265625 11544.8798828125 151.0197296142578 9882.3505859375 151.0401153564453 1984682.0 151.06417846679688 8983.142578125 151.07028198242188 11077.8759765625 151.08155822753906 8628.4775390625 151.0922393798828 5247.35400390625 151.12118530273438 5037.0283203125 151.12579345703125 4532.876953125 151.1311798095703 4386.546875 155.50753784179688 4283.55615234375 160.558349609375 4252.53076171875 175.3277587890625 3658.741455078125 185.2266387939453 4093.337158203125 192.3251953125 8063.37158203125 198.68997192382812 4400.26708984375 198.74343872070312 5582.26416015625 199.5137481689453 10839.671875 200.09767150878906 4684.04345703125 200.12803649902344 9529.8310546875 200.1667938232422 6351.73583984375 200.19088745117188 8935.8828125 200.2083282470703 6311.70947265625 200.25587463378906 8714.6650390625 200.2692108154297 6515.966796875 200.29156494140625 7634.53564453125 200.3350372314453 7567.5 200.3519744873047 5822.20849609375 200.3740692138672 7221.47802734375 200.41673278808594 5411.876953125 200.4542999267578 3823.272705078125 200.4930877685547 3891.01171875 205.9755401611328 5109.51171875 244.74754333496094 3700.469482421875 260.6884460449219 8889.4697265625 271.2073669433594 13610.4072265625 278.9716796875 5813.69970703125 279.248046875 5454.525390625 279.7060852050781 4313.9052734375 281.2836608886719 4296.22705078125 281.4358215332031 4613.93212890625 283.8628234863281 14848.4365234375 284.5428466796875 3406.741455078125 286.9923400878906 4038.44580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676000 PEPMASS=325.069244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676000 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676000 SCANS=793 77.02340698242188 4002.837646484375 77.30976867675781 3752.828857421875 85.18385314941406 13652.6904296875 85.32483673095703 4637.978515625 86.98884582519531 4604.85986328125 95.90479278564453 6681.66455078125 95.91348266601562 4891.830078125 95.9234390258789 6894.93310546875 95.931396484375 14288.052734375 95.94164276123047 8616.916015625 95.9505844116211 5537.0654296875 95.9552001953125 4766.6259765625 95.98228454589844 7967.93017578125 95.995361328125 5044.0322265625 96.01097106933594 9636.607421875 96.03913879394531 6417.0126953125 96.06896209716797 4650.263671875 96.95580291748047 4286.66552734375 101.51476287841797 4267.21435546875 107.0504150390625 194095.234375 112.71794128417969 4095.18994140625 113.59280395507812 4001.3271484375 131.2582550048828 5713.298828125 133.96270751953125 3571.755126953125 133.98162841796875 10002.513671875 134.0086669921875 5418.09130859375 134.04684448242188 4878.1650390625 134.05992126464844 9287.8154296875 134.07254028320312 5329.19580078125 134.1082000732422 6528.6923828125 134.11573791503906 6841.998046875 134.1536102294922 4246.5732421875 134.16078186035156 3859.238037109375 151.04013061523438 859102.75 151.06512451171875 5189.31103515625 151.07493591308594 5079.6865234375 158.31759643554688 3631.906494140625 166.83541870117188 5488.61669921875 173.0224151611328 26539.130859375 177.76170349121094 4758.3134765625 184.64974975585938 4162.939453125 191.01980590820312 19437.423828125 192.34242248535156 6991.18798828125 198.71389770507812 4858.30078125 199.51283264160156 10428.4033203125 200.1287078857422 13239.7919921875 200.1584930419922 6877.64404296875 200.1881561279297 5316.5556640625 200.21463012695312 9109.486328125 200.2368927001953 5886.75390625 200.25155639648438 3624.95068359375 200.29013061523438 12595.4931640625 200.3709259033203 9684.556640625 205.9659881591797 6276.53173828125 249.98635864257812 3776.745849609375 260.6736145019531 8968.1591796875 271.232666015625 12100.3193359375 278.4993591308594 3970.102783203125 281.52142333984375 4652.47509765625 283.8621826171875 13131.345703125 289.4396057128906 4090.59619140625 307.05938720703125 56897.91015625 330.8956298828125 5499.56640625 330.9655456542969 5205.6376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676001 PEPMASS=151.04007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676001 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676001 SCANS=862 50.71135711669922 3995.92724609375 56.10396957397461 4435.27392578125 56.11494445800781 7449.02294921875 56.11906051635742 6084.4228515625 56.12192916870117 3649.597412109375 56.12664031982422 8566.9921875 56.13176727294922 7683.26220703125 56.13493728637695 7754.162109375 56.14128494262695 24096.560546875 56.151100158691406 11771.0234375 56.1538200378418 16878.892578125 56.15800476074219 10704.052734375 56.16154098510742 25071.853515625 56.165992736816406 13075.5048828125 56.168426513671875 14895.68359375 56.172115325927734 16442.59765625 56.17707443237305 12017.0 56.17937088012695 15109.966796875 56.18229293823242 22611.55859375 56.19026565551758 7911.68212890625 56.19340515136719 7796.34521484375 56.19800567626953 11140.9755859375 56.203548431396484 15155.3212890625 56.211631774902344 8665.92578125 56.21573257446289 12082.326171875 56.223697662353516 11229.6435546875 56.227962493896484 8086.6162109375 56.23586654663086 6860.9990234375 56.23889923095703 5310.4501953125 56.24431228637695 4483.400390625 56.248390197753906 6141.38232421875 56.25110626220703 5516.7451171875 56.25495910644531 3677.8466796875 56.260467529296875 7056.77783203125 57.004119873046875 4404.0234375 64.41075897216797 3787.538818359375 67.8211441040039 4406.3212890625 70.77338409423828 3836.768798828125 71.660888671875 3644.751953125 72.08480834960938 4187.84765625 72.09178924560547 6535.2041015625 72.09652709960938 3894.903076171875 72.10330963134766 5245.4140625 72.10783386230469 11554.068359375 72.11102294921875 13067.1279296875 72.11973571777344 9533.87890625 72.12417602539062 11457.5791015625 72.1290512084961 7775.31640625 72.13581848144531 17628.060546875 72.14424896240234 11129.48046875 72.14875793457031 8943.4208984375 72.15180206298828 11964.5869140625 72.15706634521484 8721.8564453125 72.16537475585938 9201.16796875 72.17272186279297 10064.412109375 72.17768859863281 6049.03466796875 72.18319702148438 7001.3994140625 72.1907958984375 9356.9482421875 72.19554901123047 6376.58984375 72.20850372314453 7113.4580078125 72.21488189697266 4273.22265625 72.22525024414062 4622.7431640625 72.23272705078125 4416.95654296875 85.18086242675781 9309.869140625 85.18616485595703 8841.447265625 85.1910629272461 3753.83154296875 85.19905090332031 5001.74658203125 87.15234375 3462.619140625 91.33698272705078 3661.84375 95.996826171875 7968.4072265625 96.00161743164062 7596.23095703125 96.0118179321289 4366.501953125 96.01961517333984 7753.43359375 96.02864837646484 12780.572265625 96.03876495361328 7079.99462890625 96.04876708984375 4269.232421875 96.05830383300781 10883.9306640625 96.06766510009766 4488.06005859375 96.08206176757812 6910.2822265625 96.09272766113281 7822.70703125 96.10832977294922 4596.52685546875 96.12049865722656 6798.2666015625 96.14820098876953 3777.261962890625 96.16605377197266 4278.7060546875 96.31732177734375 3526.39794921875 99.46083068847656 4453.8134765625 106.31428527832031 4407.3291015625 106.8683090209961 4846.20947265625 106.87096405029297 4727.32275390625 106.95836639404297 10981.9521484375 106.96129608154297 7453.95849609375 106.9717788696289 11710.875 106.97455596923828 7092.91943359375 106.98172760009766 13437.517578125 106.98481750488281 10359.6171875 106.98844909667969 13904.8759765625 106.99153900146484 11282.3681640625 106.99851989746094 18583.12109375 107.00160217285156 13507.1953125 107.00504302978516 15739.501953125 107.00857543945312 24964.154296875 107.01144409179688 19191.07421875 107.01521301269531 26821.89453125 107.01824188232422 20528.611328125 107.02188873291016 29047.853515625 107.02507019042969 27385.38671875 107.02861785888672 35186.8046875 107.03157043457031 25778.66796875 107.03541564941406 58037.26171875 107.04179382324219 22479.830078125 107.05044555664062 6014822.5 107.05884552001953 57856.94140625 107.06193542480469 54086.22265625 107.06875610351562 53487.90625 107.0716323852539 28978.916015625 107.07548522949219 34922.58203125 107.07844543457031 23448.736328125 107.08216857910156 28251.78125 107.0852279663086 19810.287109375 107.0888442993164 22674.421875 107.09204864501953 17812.037109375 107.09534454345703 17605.7421875 107.09891510009766 19625.5703125 107.10181427001953 11803.10546875 107.10563659667969 17938.654296875 107.10871124267578 12261.458984375 107.11558532714844 13471.7607421875 107.1187973022461 10355.9228515625 107.125732421875 11198.4580078125 107.12895202636719 9280.82421875 107.13221740722656 9922.6630859375 107.14927673339844 10799.845703125 107.15196228027344 6346.86572265625 131.24342346191406 4827.55712890625 134.08412170410156 5182.17626953125 134.11756896972656 7414.9150390625 134.12718200683594 6616.79150390625 134.1370086669922 9206.796875 134.14952087402344 6210.955078125 134.1607208251953 4142.54833984375 134.1844940185547 5100.80224609375 134.22402954101562 7329.47314453125 157.4347686767578 5861.31982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676002 PEPMASS=303.087372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676002 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676002 SCANS=802 72.07828521728516 9053.734375 72.08287811279297 10470.7490234375 72.09707641601562 14284.7470703125 72.10427856445312 6206.77978515625 72.10911560058594 8344.06640625 72.11349487304688 18100.01953125 72.11843872070312 9696.7080078125 72.1270751953125 6313.47265625 72.13292694091797 13423.85546875 72.14469909667969 8486.9306640625 72.15031433105469 12585.1591796875 72.15538024902344 5843.73583984375 72.15895080566406 8046.74853515625 72.16617584228516 6339.96630859375 72.17323303222656 5846.8974609375 72.17698669433594 8962.615234375 72.1814193725586 5867.53955078125 72.19103240966797 6402.47998046875 72.19495391845703 4985.42529296875 72.22054290771484 4110.43798828125 85.18927764892578 7310.42626953125 85.19153594970703 7924.5009765625 85.19802856445312 5420.7177734375 85.20435333251953 6919.7490234375 95.951904296875 3939.1552734375 95.95917510986328 6032.62109375 95.97203826904297 4745.00244140625 95.9853286743164 12151.7080078125 96.0 8459.8212890625 96.00692749023438 10971.630859375 96.01614379882812 6049.19140625 96.02645874023438 8455.625 96.03556060791016 8732.99609375 96.05460357666016 5239.634765625 96.0629653930664 6855.912109375 96.07035064697266 9550.76171875 96.09813690185547 7195.8701171875 96.15272521972656 4370.3291015625 107.05043029785156 255011.40625 131.28358459472656 4856.12646484375 134.03977966308594 4374.03564453125 134.05221557617188 9022.890625 134.0734405517578 7040.05712890625 134.09414672851562 6323.29296875 134.1216583251953 9576.36328125 134.13446044921875 7370.19921875 134.14613342285156 6002.93603515625 134.19168090820312 5199.85205078125 134.23753356933594 4890.1767578125 135.9427490234375 3765.2197265625 150.96929931640625 5929.4091796875 150.9754638671875 6516.09130859375 150.98580932617188 5933.6103515625 150.9921112060547 11062.9150390625 151.00296020507812 9864.08203125 151.0078125 9402.591796875 151.014404296875 14410.0947265625 151.0401153564453 2307276.25 151.06143188476562 9821.9560546875 151.07034301757812 13280.626953125 151.07485961914062 10460.2958984375 151.08116149902344 9520.75 151.08543395996094 7279.4072265625 151.0931396484375 10727.75 151.10401916503906 6914.46826171875 151.1082000732422 4827.603515625 151.11517333984375 5438.18310546875 186.21363830566406 4353.78955078125 198.74034118652344 8258.47265625 199.52061462402344 7577.6748046875 200.2072296142578 5022.19677734375 200.2277069091797 7441.6435546875 200.25149536132812 10290.9130859375 200.30557250976562 7747.5244140625 200.33224487304688 7611.06982421875 200.356689453125 5114.49755859375 200.3995819091797 8607.912109375 200.472900390625 5651.84423828125 200.48146057128906 7031.685546875 200.5676727294922 6244.16455078125 206.0416717529297 5120.16162109375 230.66073608398438 3487.23486328125 260.76483154296875 5219.96728515625 263.8649597167969 4196.06494140625 271.2245178222656 8697.48046875 273.6107177734375 7016.8056640625 278.18487548828125 4120.6875 280.648193359375 4651.796875 283.8627014160156 11286.01953125 311.4628601074219 4413.5810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676003 PEPMASS=325.069183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676003 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676003 SCANS=803 76.52017211914062 4038.060791015625 85.18901824951172 13383.2041015625 87.1147689819336 3863.333740234375 88.35020446777344 3805.341064453125 93.22461700439453 4074.0380859375 95.94808959960938 5598.14453125 95.9535140991211 6843.779296875 95.96549224853516 4952.90869140625 95.96862030029297 4383.09716796875 95.9755859375 8150.3828125 95.98091888427734 13589.8515625 95.99199676513672 7109.62060546875 96.01639556884766 7206.9140625 96.03528594970703 12581.634765625 96.04207611083984 5831.958984375 96.06246185302734 6468.166015625 96.076171875 6640.25146484375 96.08435821533203 5037.89697265625 96.10183715820312 7802.193359375 96.11272430419922 4478.21875 99.95127868652344 3943.564697265625 107.05034637451172 198608.234375 107.75182342529297 4197.67236328125 111.89653015136719 4410.470703125 114.5869369506836 3887.060546875 119.10958862304688 4048.503662109375 120.3231201171875 3903.36572265625 125.2005844116211 4083.415771484375 134.03355407714844 4166.73486328125 134.0433349609375 9077.771484375 134.05213928222656 4715.7275390625 134.09519958496094 10255.4033203125 134.1334228515625 9622.4150390625 134.1577911376953 5698.94287109375 134.20843505859375 3893.26025390625 134.2147979736328 3658.228515625 137.92359924316406 6450.36181640625 145.69874572753906 4697.71826171875 151.0400848388672 893315.6875 151.06478881835938 4507.52099609375 152.81072998046875 4824.90576171875 173.0213165283203 18373.28515625 176.279541015625 3605.24365234375 176.4815673828125 3551.56689453125 191.01998901367188 17419.19921875 192.33657836914062 7577.84375 192.3758544921875 4283.51318359375 197.8199005126953 4291.15234375 198.74105834960938 8357.748046875 199.52186584472656 7394.14697265625 200.22633361816406 11641.109375 200.24256896972656 5100.1240234375 200.30776977539062 8536.310546875 200.33938598632812 7395.12353515625 200.36935424804688 7753.5732421875 200.41128540039062 7408.33203125 200.4302978515625 6423.64111328125 200.49427795410156 7043.03173828125 200.5135955810547 5712.26171875 200.53114318847656 4663.25 200.5791473388672 4573.24951171875 200.59776306152344 4360.22265625 200.7479705810547 4538.697265625 206.0332489013672 5277.9912109375 209.34869384765625 4114.41015625 214.29981994628906 4757.54638671875 250.1011962890625 5008.73681640625 250.58995056152344 4168.54638671875 260.76104736328125 7640.81494140625 271.22113037109375 9780.720703125 273.689697265625 4223.76123046875 279.794921875 4263.3037109375 283.8629150390625 10807.5068359375 307.058837890625 58623.765625 313.4571838378906 4013.593994140625 331.1231384277344 6109.71435546875 331.3180847167969 7609.00830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676004 PEPMASS=151.040146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676004 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676004 SCANS=816 50.075626373291016 4340.63232421875 55.239166259765625 5144.92041015625 55.24254608154297 8183.98974609375 55.24545669555664 3696.73828125 55.24765396118164 11501.1201171875 55.25077438354492 17735.875 55.254676818847656 16307.56640625 55.25710678100586 13584.8369140625 55.25967025756836 16167.4130859375 55.26254653930664 24872.5859375 55.26652145385742 14050.1533203125 55.26983642578125 17983.1328125 55.27264404296875 12061.525390625 55.277591705322266 23962.30078125 55.28186798095703 20742.0625 55.2872200012207 10028.146484375 55.289432525634766 10434.904296875 55.29185104370117 8529.2470703125 55.29818344116211 10083.1474609375 55.303070068359375 15916.8056640625 55.30747604370117 10455.2607421875 55.30924606323242 8931.814453125 55.31353759765625 16567.65625 55.317100524902344 5716.8251953125 55.31987380981445 6973.11083984375 55.32526397705078 17848.087890625 55.329830169677734 6180.81689453125 55.3316535949707 6358.4765625 55.33323287963867 6300.0673828125 55.3370361328125 16239.3720703125 55.34316635131836 4497.994140625 55.34883117675781 12024.9189453125 55.354148864746094 3384.37890625 55.35620880126953 5353.40478515625 55.36077880859375 10685.37109375 55.373077392578125 6297.46923828125 56.34249496459961 4205.12060546875 58.36797332763672 4297.9990234375 70.95995330810547 7091.49658203125 70.96378326416016 10133.6474609375 70.96920013427734 8405.021484375 70.97293853759766 5817.4189453125 70.97684478759766 13034.822265625 70.98041534423828 10532.0419921875 70.98287963867188 10595.865234375 70.98782348632812 13399.2734375 70.99237823486328 6179.08251953125 70.99562072753906 5906.4853515625 71.00154876708984 17486.857421875 71.00537872314453 10659.1396484375 71.01997375488281 9781.26953125 71.0293197631836 6203.8544921875 71.0364761352539 13097.3974609375 71.05132293701172 9638.1806640625 71.05423736572266 6653.9951171875 71.05766296386719 5620.75537109375 71.06832885742188 8757.455078125 73.7923355102539 5054.9599609375 82.51757049560547 3308.133056640625 85.24774932861328 12658.7724609375 94.4771499633789 6764.01513671875 94.48893737792969 4671.205078125 94.49398803710938 8552.802734375 94.50647735595703 9399.431640625 94.5186767578125 11017.48046875 94.52627563476562 13000.943359375 94.5423812866211 6410.70849609375 94.55402374267578 8621.619140625 94.58026885986328 8277.626953125 94.595947265625 5918.92919921875 94.60320281982422 3578.61572265625 94.6075439453125 6993.78173828125 94.62242889404297 4511.24169921875 96.11387634277344 4633.5087890625 106.92231750488281 5377.4736328125 106.92498779296875 12304.5537109375 106.92861938476562 8020.2548828125 106.93170928955078 12759.849609375 106.93482971191406 9880.923828125 106.96221160888672 8385.919921875 106.96517944335938 20996.185546875 106.96797943115234 7783.70751953125 106.99197387695312 20450.087890625 106.99519348144531 22869.00390625 106.9986801147461 23650.205078125 107.00189971923828 21700.376953125 107.00531005859375 28190.7109375 107.00859832763672 26693.625 107.01204681396484 26739.478515625 107.01530456542969 38383.6796875 107.01871490478516 39585.64453125 107.02204895019531 31267.15625 107.02534484863281 51354.83203125 107.0287094116211 44839.3671875 107.0321044921875 55210.98828125 107.03571319580078 56713.76953125 107.03873443603516 69005.4140625 107.04179382324219 47990.59375 107.05043029785156 8329337.5 107.06192016601562 45628.60546875 107.06542205810547 65947.375 107.06881713867188 52181.08984375 107.07228088378906 52755.01171875 107.07561492919922 36377.296875 107.07891082763672 45021.3125 107.08567810058594 29183.078125 107.08898162841797 33647.83984375 107.09229278564453 26406.220703125 107.10242462158203 23649.306640625 107.105712890625 18625.212890625 107.132568359375 18551.087890625 107.13581848144531 8840.4501953125 131.96524047851562 5971.47119140625 131.9779052734375 9067.3095703125 131.9885711669922 7187.984375 132.00906372070312 8621.3515625 132.05274963378906 5196.52392578125 132.06398010253906 8533.6357421875 132.1095428466797 5478.4833984375 132.12147521972656 6177.23388671875 139.7118377685547 4089.420166015625 142.81594848632812 3989.884033203125 150.5775909423828 3948.079345703125 151.04043579101562 8945.705078125 164.8238983154297 3713.982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676005 PEPMASS=303.087463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676005 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676005 SCANS=802 70.97960662841797 12542.427734375 70.98416137695312 12062.1015625 70.99351501464844 9487.86328125 70.99674224853516 14093.7890625 71.00060272216797 12721.890625 71.0027084350586 12518.189453125 71.0075454711914 7218.63037109375 71.0108871459961 9918.861328125 71.01647186279297 9331.728515625 71.02249145507812 8407.5224609375 71.02684020996094 11622.4658203125 71.03306579589844 9520.2275390625 71.0460433959961 9645.0869140625 71.05193328857422 9955.5830078125 71.06360626220703 11501.4052734375 71.06963348388672 5986.43212890625 71.08085632324219 11265.2939453125 71.09854125976562 7786.9169921875 71.11610412597656 5420.95849609375 71.11945343017578 3960.63525390625 75.21382141113281 3377.170166015625 75.21552276611328 3435.237548828125 79.8099594116211 3669.96728515625 85.25346374511719 12889.4345703125 92.19992065429688 3846.537841796875 94.51555633544922 6606.2158203125 94.52539825439453 11973.3974609375 94.53973388671875 8615.3740234375 94.54747772216797 5902.2197265625 94.55522155761719 7536.93896484375 94.56100463867188 5131.05078125 94.57191467285156 4670.71630859375 94.58090209960938 5895.12548828125 94.59214782714844 5368.3046875 94.6013412475586 6910.12060546875 94.61845397949219 7339.22998046875 94.62841033935547 5359.5537109375 94.64601135253906 6521.82421875 94.65612030029297 4252.73046875 107.0504379272461 221295.171875 125.36144256591797 3459.618896484375 131.24374389648438 5761.89501953125 131.9676971435547 6083.58203125 131.99795532226562 6479.40869140625 132.01220703125 6891.77587890625 132.02243041992188 5921.15966796875 132.04058837890625 7788.44677734375 132.06455993652344 5381.83349609375 132.1080780029297 6640.4677734375 132.12625122070312 5545.9033203125 132.1683807373047 6137.96728515625 150.9638214111328 6574.4794921875 150.96871948242188 4939.1748046875 150.97511291503906 8432.376953125 150.9803466796875 7327.46826171875 150.98631286621094 9464.1279296875 150.99179077148438 9401.3671875 150.9974822998047 10573.1884765625 151.00242614746094 9222.509765625 151.00863647460938 14365.2783203125 151.0144500732422 17110.099609375 151.01913452148438 11902.9248046875 151.04013061523438 2555423.25 151.0597686767578 11936.4814453125 151.0637664794922 11319.1875 151.07040405273438 15334.8642578125 151.07582092285156 12949.2802734375 151.08140563964844 11339.5732421875 151.087158203125 10369.333984375 151.09288024902344 9366.138671875 151.1043243408203 11007.4833984375 166.9737091064453 5268.79833984375 169.87667846679688 4169.43701171875 170.94125366210938 4572.189453125 192.32188415527344 7752.0009765625 197.1790008544922 4835.22119140625 197.20144653320312 7772.3271484375 197.234619140625 11120.6171875 197.25839233398438 6578.798828125 197.26791381835938 6721.95361328125 197.3126220703125 6763.72705078125 197.33262634277344 7107.4853515625 197.35760498046875 5891.4765625 197.39002990722656 6272.7685546875 197.44357299804688 6994.89697265625 198.04769897460938 3873.837158203125 198.23745727539062 4199.0986328125 199.0380859375 5550.37548828125 199.83848571777344 6890.02294921875 206.1397705078125 8223.36328125 216.23049926757812 4315.5888671875 218.41896057128906 3803.52783203125 243.88331604003906 4384.3759765625 260.8965148925781 7655.2490234375 265.7647705078125 3710.598876953125 271.205322265625 10448.5498046875 279.60064697265625 3990.786376953125 283.7645568847656 5149.740234375 283.8629150390625 17011.203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676006 PEPMASS=325.069031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676006 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676006 SCANS=797 76.41036224365234 4115.62744140625 79.54874420166016 3462.232666015625 85.25027465820312 12589.6943359375 85.7086410522461 3330.3193359375 93.71918487548828 4527.76025390625 94.49447631835938 5026.65771484375 94.52139282226562 12112.5927734375 94.53553009033203 6613.7138671875 94.5409927368164 6059.81103515625 94.54590606689453 5250.34716796875 94.56110382080078 10111.6337890625 94.56781768798828 9411.4599609375 94.57652282714844 5808.78369140625 94.59100341796875 12360.92578125 94.61235046386719 5019.46533203125 94.61878204345703 6186.6806640625 94.6311264038086 6013.9716796875 94.63775634765625 6724.49462890625 94.66426086425781 4393.4921875 107.05042266845703 159179.3125 109.35797882080078 5017.69482421875 126.43944549560547 4239.0830078125 127.51008605957031 3897.12109375 131.97512817382812 3414.88232421875 132.00245666503906 7393.38330078125 132.0172882080078 3909.406982421875 132.04757690429688 4877.84521484375 132.0565948486328 8475.90234375 132.0705108642578 4585.33154296875 132.08006286621094 11445.947265625 132.11134338378906 5796.0576171875 132.12083435058594 6841.53662109375 132.13287353515625 4925.919921875 135.64137268066406 4307.89453125 151.04013061523438 648602.5625 151.06533813476562 5788.37353515625 164.9099578857422 5014.18408203125 165.4595184326172 3834.591552734375 166.97164916992188 4278.65966796875 173.02200317382812 23654.537109375 181.90548706054688 4088.9423828125 187.54563903808594 4157.72998046875 190.09104919433594 4391.26123046875 191.0218048095703 14081.3564453125 191.0826416015625 9154.568359375 191.10284423828125 13972.6416015625 191.10787963867188 14256.361328125 191.12484741210938 13264.0048828125 192.32608032226562 8342.859375 197.17190551757812 6177.5419921875 197.19485473632812 7942.36328125 197.26658630371094 12538.7734375 197.2822265625 4051.247802734375 197.29811096191406 6522.712890625 197.32550048828125 8036.17822265625 197.36231994628906 6599.80224609375 197.4011688232422 5538.8935546875 197.41456604003906 5178.046875 197.4480438232422 6512.28466796875 197.477783203125 4660.3037109375 197.49424743652344 6984.6767578125 199.03599548339844 6887.01513671875 199.83949279785156 8952.5576171875 206.13563537597656 6515.37158203125 214.28900146484375 7071.8720703125 232.94776916503906 3861.747314453125 260.89459228515625 6618.5224609375 267.8874816894531 4570.1376953125 271.21014404296875 11560.5791015625 271.2958984375 5057.8447265625 273.6069641113281 4470.82763671875 277.4834899902344 5016.93505859375 282.9468688964844 4757.17431640625 283.8635559082031 19634.82421875 287.0146179199219 3893.12158203125 307.0586242675781 40965.35546875 315.85321044921875 4381.99169921875 325.9232482910156 5853.62060546875 326.0882263183594 6093.0458984375 326.84747314453125 4404.17822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676007 PEPMASS=151.040207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676007 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676007 SCANS=748 55.253318786621094 6409.53271484375 55.256736755371094 4925.0869140625 55.2652587890625 23284.453125 55.27102279663086 13663.203125 55.275115966796875 14258.7744140625 55.2782096862793 23539.3515625 55.28299331665039 21607.720703125 55.286346435546875 9587.560546875 55.28855514526367 13232.1748046875 55.29191970825195 15595.416015625 55.295413970947266 13122.759765625 55.29914474487305 12673.8115234375 55.30099105834961 11800.0556640625 55.304359436035156 12948.2001953125 55.306888580322266 11825.373046875 55.31059646606445 18893.294921875 55.314334869384766 14188.5107421875 55.318416595458984 17306.759765625 55.32306671142578 19022.94921875 55.326717376708984 8985.2255859375 55.33067321777344 8352.0927734375 55.336063385009766 13203.3056640625 55.341068267822266 8703.2744140625 55.34819030761719 14321.236328125 55.35303497314453 10604.716796875 55.360172271728516 14372.822265625 55.36489486694336 7169.59765625 55.37199401855469 9816.2451171875 55.376991271972656 4313.19970703125 55.38424301147461 8066.3486328125 55.38883590698242 4342.37353515625 55.39636993408203 5255.8095703125 67.65595245361328 3514.912109375 68.36486053466797 4312.296875 70.95970153808594 3667.164306640625 70.9797134399414 11694.275390625 70.99267578125 6329.5625 70.99755859375 16337.611328125 71.0005111694336 13006.390625 71.006591796875 14698.546875 71.01246643066406 11005.9296875 71.016357421875 5654.5595703125 71.01991271972656 5740.94921875 71.02890014648438 8161.58935546875 71.03485870361328 6370.80126953125 71.03842163085938 7098.39013671875 71.0423583984375 17214.791015625 71.05083465576172 8499.7451171875 71.05955505371094 6876.2412109375 71.06732940673828 8133.73486328125 71.08393096923828 7526.51171875 71.09232330322266 7040.3984375 71.09687805175781 6464.77978515625 71.10009765625 6108.1376953125 71.11862182617188 4828.4736328125 85.24728393554688 4322.35693359375 85.25334930419922 15460.6943359375 86.4288101196289 4725.00390625 88.46204376220703 4593.083984375 88.81401824951172 4905.98779296875 94.49393463134766 5030.1826171875 94.51252746582031 4319.2255859375 94.51983642578125 11606.7939453125 94.52409362792969 11337.1845703125 94.53389739990234 8378.927734375 94.54263305664062 6318.32421875 94.55843353271484 4074.015380859375 94.56381225585938 6797.00537109375 94.5782470703125 11423.876953125 94.58464813232422 10472.466796875 94.5965347290039 5473.71826171875 94.61210632324219 6590.87255859375 94.65550231933594 4747.1318359375 94.66236877441406 5888.23095703125 94.66987609863281 4237.64794921875 106.73100280761719 8446.119140625 106.92516326904297 13549.22265625 106.92813873291016 6901.48193359375 106.951904296875 15941.3173828125 106.95542907714844 8324.533203125 106.95850372314453 22938.482421875 106.96111297607422 8869.94921875 106.96855926513672 22389.9609375 106.9716567993164 12973.7109375 106.97863006591797 20944.4375 106.98193359375 12445.9482421875 106.98515319824219 26776.94140625 106.9886474609375 24934.53125 106.9918441772461 18042.29296875 106.99522399902344 25060.23828125 107.00199890136719 31877.640625 107.0052719116211 29124.732421875 107.00867462158203 31760.052734375 107.01192474365234 34087.6015625 107.01549530029297 46392.9296875 107.01847076416016 25928.267578125 107.02201843261719 52365.84375 107.02534484863281 48850.85546875 107.02873229980469 56951.26171875 107.0321044921875 59009.3359375 107.03539276123047 55594.72265625 107.03876495361328 64360.4921875 107.05049133300781 9615484.0 107.05829620361328 76609.7421875 107.0620346069336 48912.40625 107.06553649902344 76412.296875 107.06887817382812 64108.47265625 107.072265625 58094.56640625 107.07555389404297 50571.91015625 107.07894134521484 41249.046875 107.08235931396484 51259.56640625 107.08551788330078 32433.6484375 107.09574127197266 31640.916015625 107.09900665283203 24974.4921875 107.10244750976562 25945.71484375 107.10567474365234 23929.98046875 107.109130859375 26827.1484375 107.11243438720703 21003.134765625 107.11918640136719 24382.541015625 107.12238311767578 15210.2802734375 107.13938903808594 18055.33984375 107.14247131347656 8203.8544921875 107.1459732055664 19009.28125 107.14910125732422 9855.2685546875 107.37142944335938 9853.2724609375 126.59025573730469 3871.1630859375 128.87632751464844 4993.65869140625 130.31736755371094 4209.96435546875 132.00811767578125 5128.642578125 132.01744079589844 9356.857421875 132.03079223632812 5317.271484375 132.08544921875 4876.876953125 132.09930419921875 8128.712890625 132.1219482421875 4194.19921875 132.13336181640625 6235.951171875 132.18003845214844 8285.9794921875 136.7025909423828 4575.1806640625 145.177978515625 4395.3388671875 147.8101806640625 4117.95361328125 151.040283203125 177902.453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676008 PEPMASS=303.087616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676008 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676008 SCANS=738 70.9627685546875 8347.353515625 70.96717071533203 10469.0849609375 70.97359466552734 6869.22900390625 70.97682189941406 6697.39013671875 70.9804458618164 11973.05859375 70.98429870605469 16383.841796875 70.99053955078125 10874.8330078125 70.99951934814453 5324.0625 71.01040649414062 9214.5224609375 71.01441192626953 9622.1337890625 71.01957702636719 7619.48046875 71.02334594726562 8083.2099609375 71.029296875 13655.236328125 71.03594970703125 6574.39453125 71.03898620605469 5778.56298828125 71.04244995117188 8914.458984375 71.04962921142578 7453.01611328125 71.05619049072266 9865.0908203125 71.05988311767578 10992.806640625 71.07740783691406 7020.3798828125 71.08142852783203 3968.150634765625 71.10069274902344 4265.37939453125 71.11616516113281 5811.3896484375 77.98248291015625 5142.12109375 79.90229797363281 4257.623046875 85.24452209472656 5204.16162109375 85.2486343383789 10813.216796875 85.26114654541016 5282.19189453125 85.74459838867188 3981.986328125 88.61190795898438 4591.12744140625 94.47634887695312 5511.73095703125 94.48705291748047 5278.7626953125 94.49848175048828 10506.943359375 94.50292205810547 13754.96484375 94.51258087158203 6887.25390625 94.5365219116211 6918.875 94.55142211914062 12554.5517578125 94.56510162353516 6213.1162109375 94.57341003417969 4621.4052734375 94.5824966430664 9416.5126953125 94.59223937988281 4758.498046875 94.59867095947266 6331.6630859375 94.61922454833984 4870.32080078125 94.64591979980469 5246.34716796875 94.67279815673828 5313.0859375 99.69747161865234 3816.71044921875 100.0635986328125 3611.58056640625 107.05046081542969 229991.75 117.09850311279297 5290.65869140625 121.16285705566406 4394.72265625 124.2298812866211 3795.0576171875 131.23751831054688 6601.86962890625 131.9705810546875 3396.2900390625 131.97903442382812 7462.794921875 131.9862823486328 8816.2734375 132.00369262695312 6753.470703125 132.02407836914062 7887.78955078125 132.04171752929688 5310.37109375 132.056640625 6488.5859375 132.07322692871094 7403.60205078125 132.08958435058594 6113.40185546875 132.09640502929688 5733.11181640625 132.11866760253906 5043.11767578125 132.13284301757812 4794.9345703125 132.16392517089844 4565.2333984375 132.54368591308594 3976.918701171875 133.16217041015625 3840.703857421875 148.82342529296875 4082.066650390625 150.9416961669922 6425.93603515625 150.9463653564453 4480.533203125 150.95834350585938 6725.568359375 150.9628143310547 5008.0791015625 150.9700164794922 9200.6787109375 150.9867706298828 12909.8359375 150.99053955078125 9967.75390625 150.99752807617188 13255.6416015625 151.0028533935547 11731.080078125 151.00836181640625 12812.59765625 151.01470947265625 21814.892578125 151.04017639160156 2700553.75 151.0600128173828 15246.5869140625 151.07032775878906 16173.8701171875 151.07606506347656 14766.83203125 151.08041381835938 9543.78125 151.08734130859375 12075.1142578125 151.0924530029297 9887.431640625 151.09811401367188 8838.275390625 151.1042022705078 9549.3505859375 151.1091766357422 6558.57275390625 151.1147003173828 5461.828125 166.9669952392578 7694.91357421875 192.3138427734375 6742.74169921875 197.1409912109375 11387.3251953125 197.15342712402344 9657.97265625 197.1845703125 7432.646484375 197.22244262695312 10464.525390625 197.29136657714844 4813.078125 197.31471252441406 12675.4833984375 197.3559112548828 4463.82373046875 197.45899963378906 5080.59912109375 199.83204650878906 9093.7626953125 206.13336181640625 7799.83740234375 235.05032348632812 4024.608642578125 238.3863525390625 3994.420654296875 260.8843078613281 10104.9931640625 271.1911315917969 10145.9375 283.86370849609375 16105.1396484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676009 PEPMASS=325.069397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676009 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676009 SCANS=734 85.2428207397461 14876.298828125 85.25552368164062 4630.189453125 85.72980499267578 4036.437744140625 94.45714569091797 4711.64013671875 94.463134765625 6413.30908203125 94.47523498535156 8838.615234375 94.48365020751953 11962.6982421875 94.48890686035156 10331.61328125 94.50287628173828 11479.0009765625 94.50923156738281 10282.748046875 94.51594543457031 6225.427734375 94.5265121459961 5006.62548828125 94.54000854492188 10163.36328125 94.56404113769531 6482.32763671875 94.5682144165039 7536.17822265625 94.5757064819336 4212.1103515625 94.57878875732422 5816.7802734375 94.58781433105469 4749.7978515625 94.59872436523438 5045.63623046875 94.60604095458984 5314.142578125 94.61476135253906 5788.85302734375 94.64132690429688 4846.83740234375 107.05047607421875 179703.0625 131.2393035888672 7147.0830078125 131.9190216064453 4609.36328125 131.95181274414062 6879.63818359375 131.9639434814453 10139.150390625 131.9854278564453 6538.2294921875 131.99603271484375 8398.3818359375 132.005615234375 4007.6787109375 132.02980041503906 6864.40576171875 132.04165649414062 7857.22705078125 132.05189514160156 9144.53125 132.08474731445312 4370.9072265625 132.0978240966797 7628.35791015625 132.1407470703125 4215.806640625 137.98956298828125 4311.99951171875 145.6719512939453 4932.4345703125 151.04019165039062 760655.75 162.63771057128906 4181.52978515625 166.96917724609375 8255.158203125 173.02154541015625 17911.841796875 177.95484924316406 3480.612548828125 191.02041625976562 13474.9970703125 192.3147735595703 6712.6171875 197.1106719970703 10279.4296875 197.12911987304688 7599.78515625 197.15005493164062 5589.908203125 197.214111328125 8382.169921875 197.23089599609375 9906.7802734375 197.27223205566406 9315.7529296875 197.35708618164062 9954.177734375 197.43833923339844 4965.29833984375 197.52427673339844 4734.47412109375 199.03443908691406 5003.38671875 199.8322296142578 8925.1455078125 206.13609313964844 11289.4306640625 209.45578002929688 3905.607421875 260.8930969238281 7118.951171875 271.1930236816406 10472.92578125 281.9319152832031 4497.68115234375 283.8631286621094 20413.453125 307.058837890625 60302.54296875 325.9916687011719 7017.12255859375 326.1680908203125 5286.58056640625 326.9497375488281 4844.6845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676010 PEPMASS=151.040314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676010 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676010 SCANS=753 53.90732955932617 43364.8984375 55.21108627319336 71681.40625 55.21945571899414 126764.7265625 55.222450256347656 182930.453125 55.22880172729492 125008.59375 55.23189926147461 181224.765625 55.234317779541016 204013.71875 55.236083984375 203413.890625 55.23867416381836 106142.7265625 55.24147415161133 207225.140625 55.24772644042969 253506.921875 55.25071334838867 207003.90625 55.254791259765625 159016.609375 55.262508392333984 97463.734375 55.26688766479492 122383.828125 55.26985168457031 166643.5 55.27164840698242 100337.71875 55.275146484375 124205.75 55.27787399291992 155502.1875 55.28199768066406 127778.8125 55.2840461730957 48813.03125 55.28742218017578 83046.53125 55.28940963745117 124917.0625 55.29518127441406 68251.2578125 55.30094909667969 122477.375 55.302833557128906 76544.984375 55.307743072509766 92535.7890625 55.314579010009766 92569.5078125 55.31980514526367 75698.4140625 55.32671356201172 74618.6796875 55.33168029785156 62345.4140625 55.34130096435547 54233.45703125 67.86355590820312 41700.46484375 67.9193115234375 37649.6171875 69.83685302734375 44736.65625 70.9085922241211 40670.28125 70.91213989257812 37856.5390625 70.91976928710938 62279.46875 70.92477416992188 83905.4765625 70.92974853515625 54882.47265625 70.93783569335938 83160.6953125 70.94244384765625 144080.265625 70.94554138183594 130695.3203125 70.95323181152344 58139.2578125 70.95658111572266 105161.8515625 70.96097564697266 143192.453125 70.96673583984375 71444.1171875 70.97370147705078 134842.0 70.9776840209961 98827.9609375 70.98456573486328 60122.8046875 70.98770141601562 90513.28125 70.99308776855469 116716.6953125 71.0042953491211 95737.96875 71.01109313964844 36082.94140625 71.01578521728516 69495.7578125 71.02251434326172 68658.1171875 71.03207397460938 45431.19921875 71.03817749023438 46997.17578125 71.0406494140625 78450.2265625 71.06159973144531 53622.953125 71.06697082519531 42881.85546875 72.87854766845703 39717.16796875 77.92366790771484 35986.87890625 85.25444030761719 80358.234375 85.26101684570312 124453.375 91.91496276855469 44917.91015625 94.42247009277344 63953.37890625 94.4340591430664 40239.8125 94.43727111816406 42792.31640625 94.44384002685547 101767.6328125 94.44896697998047 141662.453125 94.4650650024414 94265.9609375 94.47399139404297 74320.546875 94.47897338867188 43616.03515625 94.49163818359375 91545.265625 94.49606323242188 71962.8515625 94.50736236572266 72117.7265625 94.51251983642578 49443.0546875 94.52108001708984 93527.0234375 94.53148651123047 80225.0390625 94.5934066772461 55446.3203125 97.32105255126953 40966.828125 100.45580291748047 40228.1796875 105.90799713134766 48948.0859375 106.73143005371094 90191.2734375 106.93190002441406 102513.71875 106.93507385253906 144372.609375 106.93818664550781 88121.296875 106.95191192626953 168515.28125 106.9551010131836 111779.703125 106.95836639404297 160159.75 106.9786148071289 191977.78125 106.98178100585938 165713.296875 106.9919662475586 259939.59375 106.99535369873047 270272.90625 106.9984359741211 199769.6875 107.00202941894531 341521.5 107.00518798828125 261791.8125 107.01203918457031 385478.5 107.01537322998047 392441.1875 107.0185546875 334022.4375 107.02213287353516 495220.90625 107.02530670166016 493339.4375 107.0287094116211 530523.25 107.0321044921875 618903.1875 107.03546142578125 690206.25 107.03861999511719 472454.84375 107.0428695678711 258362.546875 107.0505599975586 95575976.0 107.0589828491211 450061.65625 107.06219482421875 627544.8125 107.06547546386719 630596.5 107.06888580322266 611099.3125 107.07225799560547 580564.0625 107.0755844116211 495569.65625 107.07889556884766 431553.6875 107.0823745727539 466001.96875 107.08558654785156 364918.90625 107.08892059326172 311717.21875 107.09577941894531 332572.15625 107.098876953125 209680.140625 107.10243225097656 295950.75 107.10575103759766 244329.578125 107.10903930664062 223250.21875 107.11922454833984 234774.140625 107.12236785888672 166726.4375 107.14603424072266 160023.828125 107.14910888671875 107878.2890625 107.17963409423828 119651.0390625 107.1825942993164 75426.3125 115.94158935546875 42127.4921875 130.89483642578125 39816.1484375 131.22044372558594 63599.6953125 131.89682006835938 42212.3671875 131.90660095214844 79893.6953125 131.9329833984375 85945.96875 131.9488067626953 43789.30859375 131.96351623535156 61524.32421875 131.98065185546875 109440.71875 131.9971160888672 50254.22265625 132.0408172607422 38395.0859375 132.055908203125 40087.3671875 133.03033447265625 52097.1484375 133.23654174804688 38118.11328125 151.04034423828125 1881135.5 END IONS BEGIN IONS TITLE=CCMSLIB00006676011 PEPMASS=303.087128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676011 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676011 SCANS=751 70.92564392089844 10659.8984375 70.93142700195312 10862.6796875 70.93787384033203 10319.1279296875 70.94273376464844 16557.1015625 70.94901275634766 13090.392578125 70.95597839355469 13776.5224609375 70.9607162475586 8170.5078125 70.9646224975586 8385.9267578125 70.96919250488281 9473.90234375 70.97410583496094 8617.4150390625 70.97918701171875 7172.5126953125 70.983642578125 5399.81201171875 70.9894790649414 6809.5107421875 70.99175262451172 6248.93896484375 70.9981918334961 8903.083984375 71.0098876953125 7863.1630859375 71.01371002197266 10577.4609375 71.02161407470703 4315.53466796875 71.02747344970703 7079.57373046875 71.03124237060547 9155.9794921875 71.04459381103516 4448.06689453125 71.04794311523438 5280.93896484375 71.06534576416016 4055.87353515625 85.25501251220703 13957.87109375 85.26519012451172 3955.85302734375 85.26728820800781 3717.841796875 85.6860122680664 4172.08740234375 94.4262924194336 5297.72607421875 94.43663787841797 4603.03955078125 94.44332122802734 8390.8681640625 94.45401000976562 12310.615234375 94.46536254882812 8322.24609375 94.47144317626953 4117.5029296875 94.47636413574219 6505.283203125 94.48273468017578 5291.27783203125 94.48991394042969 5969.48828125 94.50302124023438 6715.89697265625 94.5295639038086 10381.8564453125 94.54679107666016 6198.62646484375 94.55641174316406 7239.779296875 94.56636047363281 4853.796875 94.58192443847656 5915.5830078125 97.74424743652344 4099.5576171875 107.05045318603516 112985.7109375 118.71220397949219 3989.062744140625 118.98260498046875 4478.833984375 119.546875 3698.586181640625 131.22792053222656 5210.6103515625 131.89634704589844 6228.69580078125 131.9163360595703 9294.755859375 131.93255615234375 7339.44970703125 131.9406280517578 6103.5810546875 131.9618682861328 8306.833984375 131.9947052001953 7646.8984375 132.02281188964844 9887.783203125 132.03944396972656 7284.8955078125 150.99774169921875 6904.01416015625 151.00270080566406 5333.4736328125 151.04014587402344 1376705.125 151.05926513671875 7137.41162109375 151.06362915039062 5420.3916015625 151.07077026367188 10364.4560546875 162.26490783691406 4406.0458984375 166.96234130859375 5640.99560546875 178.71580505371094 4158.4453125 185.67355346679688 3703.28076171875 192.29759216308594 7486.33349609375 197.0227813720703 6314.935546875 197.04696655273438 7622.14697265625 197.07142639160156 4621.92236328125 197.0836639404297 8576.4599609375 197.10183715820312 5077.46826171875 197.12225341796875 10781.779296875 197.1660614013672 4382.73974609375 197.18446350097656 7928.13525390625 197.20843505859375 7879.47705078125 197.2425537109375 7970.33544921875 197.2648162841797 7425.86962890625 197.2991485595703 7103.8193359375 197.3673858642578 4719.1552734375 199.82859802246094 10618.8505859375 206.12510681152344 5734.32666015625 216.20687866210938 3850.564453125 233.61106872558594 4245.2822265625 248.57493591308594 4779.33544921875 260.8778381347656 7245.75390625 271.1693115234375 9856.5439453125 274.6684875488281 3552.502685546875 275.20672607421875 4081.259765625 276.0086364746094 4780.67138671875 276.4730224609375 3624.407470703125 279.2861022949219 4933.6083984375 282.04852294921875 4175.6884765625 282.284912109375 5526.685546875 283.86297607421875 19089.46484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676012 PEPMASS=325.069855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_hydroxyphenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=11970.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676012 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676012 SCANS=761 77.49527740478516 4089.36572265625 78.89531707763672 3731.14453125 85.25070190429688 4145.8798828125 85.25932312011719 11760.115234375 85.27288818359375 5442.11279296875 94.4072494506836 4787.31591796875 94.41522216796875 4482.52099609375 94.4255599975586 11344.7265625 94.4345932006836 5064.8505859375 94.45191192626953 13779.716796875 94.45897674560547 9158.32421875 94.47334289550781 7105.08935546875 94.48368072509766 5576.259765625 94.51226806640625 7271.53955078125 94.51993560791016 5487.7890625 94.52838897705078 7463.43896484375 94.53939819335938 4700.64697265625 94.54644012451172 4330.78271484375 94.55514526367188 7138.4345703125 98.8922348022461 3910.691650390625 106.87466430664062 4139.42626953125 107.05043029785156 171513.484375 131.87107849121094 7885.86181640625 131.88438415527344 6991.150390625 131.91445922851562 10956.6796875 131.94873046875 7974.99267578125 131.9602508544922 4206.2119140625 131.96896362304688 5855.81787109375 131.98223876953125 5787.642578125 132.02748107910156 8890.9599609375 132.06854248046875 4145.4150390625 134.5762939453125 4093.797607421875 141.4629669189453 4071.15673828125 144.16250610351562 3900.122802734375 151.04013061523438 733465.75 166.962890625 4212.55810546875 172.127197265625 3586.27685546875 173.02194213867188 23388.236328125 191.02012634277344 12121.0615234375 192.29481506347656 6940.8896484375 197.02381896972656 8526.4580078125 197.0453643798828 10720.6767578125 197.1024932861328 9060.4921875 197.12567138671875 6583.041015625 197.16526794433594 10151.1025390625 197.2450408935547 8113.0224609375 197.32579040527344 9235.568359375 199.82882690429688 8109.416015625 206.1271514892578 7415.40234375 224.20611572265625 4083.848876953125 238.02047729492188 3948.74853515625 252.7577362060547 4170.671875 260.8810119628906 6274.16064453125 271.1676940917969 12608.638671875 281.05645751953125 5117.60546875 281.29730224609375 4119.37841796875 283.8632507324219 19268.662109375 307.05926513671875 53377.19140625 325.81005859375 4246.88134765625 325.9486389160156 5213.69140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676013 PEPMASS=143.036072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676013 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676013 SCANS=419 51.50106430053711 5730.02880859375 51.50364685058594 5148.77392578125 51.51154708862305 7497.2763671875 51.51421356201172 8304.7470703125 51.51990509033203 10974.650390625 51.52259826660156 18944.60546875 51.52584457397461 13879.4794921875 51.5279541015625 13301.75 51.529945373535156 12424.1591796875 51.533504486083984 35481.953125 51.53630065917969 33020.91015625 51.538848876953125 29944.626953125 51.54052734375 22486.828125 51.543357849121094 24608.234375 51.547000885009766 21913.8515625 51.550418853759766 31567.28515625 51.55281066894531 25222.146484375 51.556949615478516 27261.931640625 51.559661865234375 21184.0078125 51.562435150146484 26716.673828125 51.56727981567383 10286.1083984375 51.57262420654297 17994.8984375 51.57527160644531 6028.9677734375 51.57857131958008 19120.8125 51.58149719238281 9173.994140625 51.586204528808594 20744.501953125 51.5890998840332 12547.8623046875 51.59189987182617 11082.8427734375 51.59449005126953 10412.8759765625 51.596923828125 25455.0859375 51.600013732910156 7936.9296875 51.602508544921875 6269.71337890625 51.60506820678711 8307.6337890625 51.60763931274414 23326.908203125 51.610836029052734 6123.8046875 51.612953186035156 5945.08251953125 51.61590576171875 8472.17578125 51.61845779418945 17927.4375 51.62384033203125 7023.962890625 51.62657928466797 9084.1884765625 51.62918472290039 14077.986328125 51.63466262817383 4701.2138671875 51.63755798339844 5804.00927734375 51.639896392822266 10968.7275390625 51.645362854003906 3494.577880859375 51.65072250366211 8474.7646484375 51.683040618896484 3705.292236328125 52.064239501953125 4774.994140625 52.07421112060547 3954.331787109375 52.28968811035156 3660.2431640625 56.82469177246094 3502.618408203125 57.98768997192383 3706.256103515625 58.368797302246094 4783.84130859375 58.381858825683594 3973.543701171875 58.42410659790039 3866.622314453125 62.471988677978516 3534.903564453125 62.66644287109375 3728.14404296875 62.71446228027344 3950.198486328125 62.73009490966797 4726.31689453125 65.9074478149414 3816.12939453125 66.17044067382812 6306.15966796875 66.17533874511719 8685.69140625 66.182373046875 5476.4130859375 66.18627166748047 14805.8076171875 66.19153594970703 22063.73046875 66.1971664428711 18735.640625 66.20169067382812 15316.564453125 66.20698547363281 22635.091796875 66.21231079101562 21503.693359375 66.2157211303711 8845.1298828125 66.22015380859375 12732.380859375 66.22544860839844 15340.0927734375 66.22889709472656 16018.072265625 66.23699188232422 9451.6884765625 66.24336242675781 6961.4130859375 66.24787902832031 8251.5595703125 66.2525634765625 13127.15625 66.25627899169922 6814.94482421875 66.26084899902344 8029.1171875 66.26396179199219 13125.4111328125 66.26803588867188 9381.4931640625 66.27166748046875 6909.64892578125 66.27609252929688 9573.06640625 66.27973175048828 11295.9326171875 66.28357696533203 5632.98779296875 66.28720092773438 7984.4345703125 66.2919921875 8313.076171875 66.29500579833984 9257.0625 66.31095886230469 6257.1767578125 66.3181381225586 6272.798828125 66.32674407958984 4291.1416015625 66.34226989746094 4206.6513671875 66.40866088867188 3470.55126953125 67.80682373046875 3713.090087890625 70.96548461914062 8439.05078125 72.19088745117188 3781.1015625 73.34796142578125 4112.4169921875 74.2146987915039 3500.513916015625 77.4527359008789 4621.9111328125 85.54879760742188 16123.3056640625 85.55421447753906 5922.197265625 85.56279754638672 5390.78955078125 88.11685943603516 11107.509765625 88.1261978149414 10303.7578125 88.13248443603516 6662.560546875 88.14124298095703 18368.3359375 88.15035247802734 13269.435546875 88.16059875488281 10222.388671875 88.16983795166016 8309.48046875 88.1744613647461 10132.5654296875 88.18798828125 7693.16943359375 88.2043228149414 4616.70263671875 88.21028900146484 10232.9443359375 88.21670532226562 10753.400390625 88.2232894897461 7786.94189453125 88.23350524902344 7724.818359375 88.24068450927734 8564.3408203125 88.24847412109375 5016.28759765625 88.25338745117188 5396.87451171875 88.25823974609375 4156.28125 88.264892578125 7041.38134765625 88.27236938476562 4096.8017578125 88.27710723876953 5455.1923828125 88.28850555419922 6154.4814453125 88.99215698242188 5263.876953125 97.3644790649414 3646.2158203125 99.0461196899414 418351.625 100.73492431640625 3465.130615234375 100.94295501708984 3721.049072265625 123.05667877197266 6232.2265625 123.08403015136719 5624.75244140625 123.09761810302734 13330.42578125 123.11384582519531 7710.78271484375 123.1405258178711 9711.146484375 123.15293884277344 4887.7373046875 123.17082214355469 8082.41748046875 123.18339538574219 8759.53125 123.19432067871094 5445.43896484375 123.21109008789062 8926.1689453125 123.22394561767578 9583.564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676014 PEPMASS=287.079163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676014 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676014 SCANS=417 65.09239959716797 4045.1552734375 66.14775848388672 4545.38916015625 66.16194152832031 5501.4853515625 66.1646728515625 5210.14453125 66.17345428466797 7390.3046875 66.17769622802734 14813.6796875 66.18003845214844 14225.421875 66.18524169921875 10116.84765625 66.1886215209961 7711.98681640625 66.193603515625 23813.509765625 66.19967651367188 16686.865234375 66.20502471923828 16208.5537109375 66.20968627929688 7641.349609375 66.21194458007812 11705.3173828125 66.21569061279297 9148.8095703125 66.22029113769531 16560.7578125 66.22601318359375 18287.49609375 66.23050689697266 12577.0771484375 66.2369384765625 13746.048828125 66.24230194091797 6735.939453125 66.24458312988281 7274.50830078125 66.24777221679688 6052.49072265625 66.25342559814453 13321.0615234375 66.26121520996094 10850.806640625 66.26611328125 8041.59326171875 66.26927185058594 6777.419921875 66.27287292480469 7804.02294921875 66.27706146240234 11185.029296875 66.28128051757812 5713.1064453125 66.28838348388672 6364.572265625 66.29253387451172 8722.7841796875 66.2969970703125 4946.4921875 66.312744140625 5348.20654296875 66.32050323486328 4751.1142578125 66.33580780029297 5126.9765625 66.33966064453125 4996.38818359375 69.48980712890625 4500.9755859375 70.96571350097656 9119.62890625 71.3485336303711 3764.933349609375 73.98233795166016 3524.531494140625 76.15814208984375 4450.9130859375 77.05130767822266 4435.64892578125 79.67662048339844 3322.412109375 80.48516082763672 3698.6689453125 80.60545349121094 4774.3388671875 85.52037048339844 3603.3544921875 85.53238677978516 4228.03076171875 85.54707336425781 16146.904296875 85.56134033203125 5116.99169921875 88.09654235839844 4634.609375 88.1016616821289 10079.07421875 88.1127700805664 5282.43505859375 88.1212387084961 5714.46533203125 88.1260986328125 19430.927734375 88.13714599609375 12609.2734375 88.14430236816406 8184.18212890625 88.14960479736328 11352.7646484375 88.15589904785156 8456.1181640625 88.16373443603516 11919.3828125 88.1719970703125 12800.0185546875 88.18651580810547 7656.3125 88.19245147705078 5588.4228515625 88.2005844116211 5694.17333984375 88.21550750732422 10482.7685546875 88.22607421875 10162.5244140625 88.23914337158203 9899.46875 88.24971008300781 6032.3193359375 88.26383972167969 5697.529296875 88.2668228149414 5160.15966796875 88.27427673339844 5472.990234375 88.28752899169922 6116.728515625 99.04608917236328 717573.8125 100.2412109375 3403.11181640625 119.05833435058594 3839.212890625 123.07473754882812 9562.669921875 123.08427429199219 9206.7470703125 123.09178924560547 5876.982421875 123.10386657714844 7421.6318359375 123.11455535888672 8310.2490234375 123.12751770019531 7444.49462890625 123.15142822265625 4525.8564453125 123.16655731201172 5808.30908203125 123.18265533447266 7649.09326171875 123.20697784423828 5665.16552734375 123.2210922241211 6026.1083984375 123.26089477539062 5708.89404296875 131.31558227539062 5419.38232421875 143.0360870361328 115655.7109375 173.66270446777344 5124.17431640625 183.82925415039062 8929.5 183.84825134277344 12400.82421875 183.8656463623047 5523.44091796875 183.88497924804688 10357.1875 183.91586303710938 8401.4306640625 183.94384765625 4831.19873046875 183.97105407714844 9329.486328125 183.9963836669922 8298.296875 184.02760314941406 7915.181640625 184.0582733154297 5225.35986328125 184.07302856445312 6300.9248046875 184.09994506835938 7719.9638671875 184.1464080810547 7538.8544921875 184.17086791992188 4019.976806640625 184.2423095703125 6068.73779296875 192.40621948242188 3815.61669921875 192.42755126953125 7163.08984375 199.09878540039062 12921.2119140625 200.23056030273438 9030.505859375 200.6902618408203 4849.54931640625 201.1954345703125 8209.810546875 243.08932495117188 21735.345703125 255.74163818359375 3996.654052734375 261.0725402832031 13006.169921875 263.59625244140625 7637.73779296875 271.3501281738281 10783.5126953125 283.8632507324219 27299.703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676015 PEPMASS=309.061829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676015 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676015 SCANS=420 82.47423553466797 3801.194580078125 85.53473663330078 15239.9248046875 85.5483627319336 6643.96728515625 88.08708190917969 5515.86083984375 88.10072326660156 6470.2763671875 88.10443115234375 6455.17578125 88.11038970947266 13484.056640625 88.11973571777344 11821.533203125 88.12580871582031 11145.8837890625 88.1339340209961 21197.423828125 88.14376068115234 9779.681640625 88.15349578857422 9362.02734375 88.1619644165039 6020.451171875 88.1677017211914 11787.1015625 88.17463684082031 3883.458984375 88.18038940429688 6795.98681640625 88.19123840332031 7576.51220703125 88.1988296508789 6724.39990234375 88.20431518554688 7566.685546875 88.2158203125 7998.2724609375 88.22160339355469 5740.8955078125 88.22615051269531 4278.09912109375 88.23341369628906 8337.7138671875 88.23950958251953 9395.203125 88.24571990966797 8102.23388671875 88.25853729248047 4697.48388671875 88.2634506225586 5719.89453125 88.27146911621094 3738.627685546875 88.2744140625 4561.43212890625 88.28202819824219 6185.62646484375 88.31340789794922 3363.669677734375 88.99371337890625 6468.20849609375 98.50810241699219 3419.904296875 123.04961395263672 6265.3681640625 123.07533264160156 5531.1796875 123.0881118774414 10987.0732421875 123.10359191894531 11255.0908203125 123.12353515625 7793.64892578125 123.16217041015625 6091.0595703125 123.17281341552734 9493.236328125 123.1829833984375 6346.0107421875 123.20014190673828 4197.001953125 123.21353912353516 9119.5029296875 123.25226593017578 4703.6259765625 123.29296875 4393.1796875 129.00247192382812 4366.529296875 144.9986572265625 4089.55322265625 150.3205108642578 4085.287109375 165.01791381835938 24093.740234375 183.0156707763672 9014.7685546875 183.80311584472656 3810.07275390625 183.80792236328125 3360.217041015625 183.86427307128906 13353.5546875 183.88656616210938 3957.54638671875 183.896728515625 10012.306640625 183.91928100585938 8968.78125 183.9374237060547 4761.0341796875 183.9896240234375 6885.287109375 184.01083374023438 14087.375 184.05767822265625 5610.65966796875 184.08285522460938 10571.16796875 184.15536499023438 6544.515625 184.2010040283203 4420.5458984375 185.44802856445312 4048.82373046875 192.438232421875 6867.697265625 199.35716247558594 3800.1982421875 200.2351837158203 5918.388671875 201.19381713867188 9401.37890625 202.80728149414062 4385.9091796875 202.85208129882812 3864.22509765625 208.27638244628906 5424.7822265625 215.1870880126953 4098.689453125 221.08091735839844 178760.953125 244.5346221923828 3764.404541015625 263.6000671386719 10822.740234375 265.05767822265625 44671.66015625 271.3680114746094 9347.1181640625 283.86212158203125 29115.30859375 284.1556091308594 4181.65966796875 284.8077697753906 3459.240234375 303.9070129394531 4163.310546875 304.0574951171875 9373.166015625 304.11749267578125 4525.2529296875 304.20721435546875 7094.849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676016 PEPMASS=143.036118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676016 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676016 SCANS=411 51.548404693603516 8276.4140625 51.55067825317383 6005.39599609375 51.55340576171875 3921.088623046875 51.556514739990234 16553.03515625 51.55900192260742 19863.685546875 51.56135940551758 13976.2578125 51.5671272277832 26208.255859375 51.569732666015625 39138.6328125 51.57176971435547 16241.57421875 51.57463073730469 21643.560546875 51.5770149230957 19230.806640625 51.57908630371094 29345.939453125 51.580650329589844 30857.6015625 51.58525085449219 33935.984375 51.589744567871094 25079.013671875 51.59272003173828 28210.18359375 51.59654998779297 23724.6640625 51.59989929199219 12463.6064453125 51.60190200805664 18352.13671875 51.604366302490234 18052.46484375 51.607913970947266 24435.921875 51.61199188232422 8682.302734375 51.61442947387695 14892.92578125 51.618717193603516 21868.6796875 51.62778091430664 7501.29296875 51.63009262084961 17012.208984375 51.63303756713867 14088.638671875 51.63783645629883 15486.876953125 51.641136169433594 15797.5244140625 51.64359664916992 16835.859375 51.648990631103516 13152.2841796875 51.65171813964844 11123.5810546875 51.654396057128906 12817.0849609375 51.65910720825195 12126.361328125 51.662391662597656 9316.734375 51.6653938293457 13276.6083984375 51.670928955078125 9754.6025390625 51.67344284057617 5775.94091796875 51.67591094970703 8484.8837890625 51.680763244628906 6847.30419921875 51.68433380126953 4074.085205078125 51.68637466430664 5646.93212890625 51.691349029541016 4519.34765625 51.69313430786133 5922.2353515625 51.7027587890625 3425.147705078125 52.06521224975586 3495.199462890625 55.88249206542969 3677.748046875 58.366905212402344 3764.841552734375 64.4748306274414 3732.472900390625 65.90618896484375 4042.45068359375 66.20197296142578 4099.94482421875 66.20541381835938 4815.4775390625 66.21435546875 6438.30810546875 66.21739959716797 6503.40771484375 66.22126770019531 8064.5712890625 66.23324584960938 17742.16015625 66.23621368408203 15953.423828125 66.24046325683594 6211.11572265625 66.24363708496094 7650.3173828125 66.24713134765625 22973.060546875 66.25153350830078 23598.498046875 66.25696563720703 12244.33984375 66.25916290283203 17249.455078125 66.26213073730469 13432.9462890625 66.26703643798828 13053.3359375 66.27764129638672 6836.65576171875 66.28035736083984 9165.8017578125 66.28317260742188 15686.7265625 66.28893280029297 13040.22265625 66.29438781738281 10176.6025390625 66.29821014404297 8556.3994140625 66.3052978515625 12083.53515625 66.31120300292969 10340.8291015625 66.31715393066406 5516.810546875 66.32147216796875 8817.5859375 66.32749938964844 13353.2900390625 66.33200073242188 7993.75 66.33715057373047 7725.16162109375 66.34245300292969 9455.439453125 66.34735870361328 6982.48193359375 66.35830688476562 7562.978515625 66.36846923828125 3844.18896484375 66.37335205078125 5104.75439453125 66.37857055664062 4758.63232421875 67.9506607055664 3749.233154296875 70.96586608886719 9945.4482421875 78.0180435180664 3735.95263671875 85.31763458251953 3546.469970703125 85.52291107177734 4768.64599609375 85.5370101928711 14917.0595703125 85.55049896240234 5638.5634765625 88.16997528076172 5762.306640625 88.17674255371094 10303.3447265625 88.18218231201172 7368.5634765625 88.18729400634766 7371.24560546875 88.19390869140625 9210.416015625 88.19955444335938 20435.73828125 88.21102905273438 16606.068359375 88.2164077758789 6985.26220703125 88.22464752197266 4390.525390625 88.2389144897461 9181.29296875 88.24382019042969 8073.5947265625 88.248046875 14190.298828125 88.25740051269531 7365.81005859375 88.26614379882812 5834.767578125 88.27161407470703 8333.3408203125 88.29238891601562 10957.3115234375 88.29988098144531 7515.33837890625 88.31615447998047 10074.8408203125 88.34048461914062 7183.8349609375 88.36418914794922 7885.98095703125 88.98909759521484 6805.60205078125 94.2519760131836 3793.849609375 99.0461196899414 388899.84375 100.7490463256836 3755.92138671875 104.32164001464844 4185.91162109375 106.68446350097656 3696.7451171875 107.00691986083984 4870.46337890625 110.27357482910156 3820.699951171875 116.89067077636719 4132.46044921875 120.87191009521484 3876.615234375 123.18037414550781 10734.63671875 123.18695831298828 11468.166015625 123.20045471191406 7710.58642578125 123.21897888183594 4461.96435546875 123.2278060913086 7809.2431640625 123.24160766601562 8482.548828125 123.2584228515625 9347.4501953125 123.2815170288086 6466.59423828125 123.2921142578125 7115.50048828125 123.32308959960938 6230.38037109375 123.33038330078125 7272.1552734375 130.46533203125 4198.8935546875 138.88754272460938 4116.24658203125 150.33941650390625 4282.21337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676017 PEPMASS=287.079102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676017 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676017 SCANS=408 65.89859008789062 4448.3515625 66.20344543457031 5422.3642578125 66.21258544921875 4842.37841796875 66.216796875 7205.80322265625 66.22034454345703 15486.234375 66.22917175292969 7296.7109375 66.23224639892578 8860.97265625 66.236572265625 20899.154296875 66.2454605102539 20097.86328125 66.25027465820312 11461.384765625 66.25362396240234 9826.482421875 66.25557708740234 8220.80859375 66.25965881347656 13521.240234375 66.2658462524414 14505.890625 66.26993560791016 19718.58984375 66.27627563476562 18175.03125 66.28395080566406 11465.482421875 66.28861999511719 4634.34716796875 66.29414367675781 16023.8408203125 66.29823303222656 6034.4755859375 66.30181121826172 9116.6328125 66.30500793457031 5522.21533203125 66.31269073486328 12049.056640625 66.3277359008789 10772.203125 66.33118438720703 9630.9658203125 66.3434066772461 8895.74609375 66.34703826904297 8494.37890625 66.35965728759766 6295.4384765625 66.36260986328125 6381.583984375 66.37492370605469 6227.46923828125 70.36679077148438 4430.28076171875 70.96562194824219 8954.46484375 74.97708892822266 5876.1689453125 81.6322021484375 4556.04296875 85.53315734863281 5957.71142578125 85.53889465332031 11201.466796875 88.15121459960938 4932.94287109375 88.15717315673828 6909.7978515625 88.16340637207031 3879.954833984375 88.1817855834961 15136.51171875 88.19490814208984 11205.5244140625 88.2129135131836 11134.3984375 88.21784973144531 10573.6328125 88.22283172607422 9174.7353515625 88.23009490966797 8292.2587890625 88.23360443115234 8897.6103515625 88.239990234375 8867.6044921875 88.25146484375 8153.28955078125 88.26020812988281 6929.4755859375 88.27188873291016 6452.126953125 88.27835845947266 8920.138671875 88.29474639892578 9456.37890625 88.31256103515625 5331.9052734375 88.31791687011719 9847.6123046875 88.3426284790039 7359.787109375 88.36608123779297 6536.51171875 88.41368865966797 3877.931884765625 88.98943328857422 5199.39990234375 89.06643676757812 3790.67138671875 96.11328125 3982.044677734375 99.04609680175781 676661.8125 123.11919403076172 5842.04736328125 123.15839385986328 11588.6982421875 123.1718521118164 8938.0634765625 123.1954574584961 5739.02490234375 123.2020263671875 6455.81396484375 123.21090698242188 6275.33740234375 123.22306823730469 7378.53369140625 123.23655700683594 13210.9091796875 123.26371002197266 10666.064453125 123.30351257324219 6756.6240234375 123.36672973632812 5387.42822265625 143.0360565185547 108971.1015625 144.50340270996094 3404.647216796875 157.5321044921875 5212.9228515625 160.4165496826172 4529.46533203125 168.69886779785156 5351.12841796875 183.964599609375 12670.494140625 184.03338623046875 15408.8740234375 184.05987548828125 4325.11767578125 184.07205200195312 10000.751953125 184.0942840576172 11848.763671875 184.1270751953125 9285.4267578125 184.14706420898438 9444.1484375 184.23065185546875 8261.0771484375 184.2611846923828 7287.0966796875 184.27243041992188 4087.4169921875 199.09844970703125 11502.03125 200.22509765625 7934.36962890625 201.18753051757812 9698.9658203125 208.27139282226562 7681.12744140625 243.0889129638672 21830.462890625 250.91647338867188 3825.732666015625 261.07354736328125 19766.337890625 263.5930480957031 6868.412109375 268.07421875 3716.839111328125 271.2315979003906 3837.209716796875 271.37103271484375 7047.3798828125 283.8638000488281 27121.486328125 284.0591125488281 5272.63232421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676018 PEPMASS=309.061493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676018 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676018 SCANS=417 85.51912689208984 6489.96484375 85.53223419189453 14283.990234375 88.17495727539062 3645.90625 88.1769790649414 3715.366943359375 88.1923828125 6340.44677734375 88.20057678222656 10787.84375 88.20575714111328 7253.73583984375 88.21172332763672 6767.546875 88.2208251953125 12059.1787109375 88.22928619384766 13332.6142578125 88.23711395263672 4648.63623046875 88.24539947509766 8814.4794921875 88.266357421875 8281.0615234375 88.27511596679688 12805.232421875 88.28475189208984 6448.15185546875 88.29374694824219 6258.8330078125 88.30333709716797 12245.384765625 88.31735229492188 6981.52783203125 88.3288345336914 6881.43115234375 88.34019470214844 5219.5380859375 88.35350036621094 6411.24560546875 88.3634262084961 6922.033203125 88.37276458740234 4851.095703125 88.37857818603516 5843.51025390625 88.38451385498047 4357.67138671875 88.38874053955078 4194.955078125 88.40811920166016 4687.6220703125 88.41154479980469 4327.1201171875 88.98856353759766 7151.861328125 99.04646301269531 4351.6484375 109.72797393798828 3783.91943359375 112.83953857421875 3729.838623046875 123.17430114746094 6155.740234375 123.18022155761719 8241.828125 123.19715118408203 7007.49267578125 123.21270751953125 11816.8544921875 123.25566101074219 6910.12744140625 123.2682876586914 8374.6455078125 123.27889251708984 8097.14990234375 123.29622650146484 6379.91357421875 123.30329895019531 11686.2724609375 123.32646179199219 6258.41845703125 123.34478759765625 5100.6923828125 123.38996887207031 5409.06884765625 123.47209167480469 4083.27587890625 147.546142578125 4424.95068359375 165.01718139648438 12104.6826171875 182.1455078125 3890.0322265625 183.01577758789062 10244.46875 183.99021911621094 5117.36083984375 184.00743103027344 7719.130859375 184.02081298828125 8760.0146484375 184.05038452148438 13616.251953125 184.07315063476562 5085.21728515625 184.09439086914062 5958.39404296875 184.1253662109375 10522.865234375 184.14096069335938 6226.45166015625 184.1541748046875 5698.31396484375 184.17433166503906 7346.9306640625 184.19187927246094 7331.36083984375 184.22254943847656 9837.2587890625 184.2914581298828 6224.14990234375 184.3029022216797 6279.59521484375 184.32130432128906 3973.765380859375 184.3502197265625 5608.36767578125 184.3816375732422 5618.2490234375 184.40390014648438 5465.0244140625 192.3963623046875 6083.15625 200.224609375 7107.84130859375 200.32591247558594 4015.17431640625 201.18856811523438 6843.177734375 208.27471923828125 7784.53369140625 221.08087158203125 138346.015625 230.65330505371094 4129.533203125 235.3600311279297 3607.8115234375 263.5994873046875 5848.5498046875 265.0572204589844 44056.62890625 271.3067626953125 9416.662109375 278.13543701171875 4157.69189453125 283.671142578125 4367.5634765625 283.8634033203125 26458.169921875 304.2281188964844 5479.85888671875 304.32464599609375 5402.05029296875 304.5533142089844 4889.669921875 304.575439453125 3679.3701171875 313.25872802734375 3601.72705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676019 PEPMASS=143.036118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676019 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676019 SCANS=398 50.390846252441406 3661.591552734375 51.602359771728516 5960.5302734375 51.60550308227539 9223.3720703125 51.6079216003418 7209.51416015625 51.61030197143555 12771.8203125 51.6130256652832 11927.5029296875 51.61695098876953 18944.818359375 51.620853424072266 23742.734375 51.62358856201172 19437.212890625 51.62556838989258 15816.5107421875 51.62820816040039 40872.52734375 51.63130187988281 23908.052734375 51.63327407836914 31645.251953125 51.64070129394531 37112.421875 51.643863677978516 10772.77734375 51.64607238769531 17370.9296875 51.64915466308594 14307.88671875 51.65250015258789 27814.4140625 51.65492630004883 33718.51953125 51.658382415771484 16803.087890625 51.66115188598633 22268.125 51.6655387878418 10554.107421875 51.66867446899414 13127.509765625 51.671722412109375 15241.5615234375 51.676631927490234 25413.0078125 51.679595947265625 14697.626953125 51.68177795410156 8308.171875 51.68438720703125 16432.013671875 51.68755340576172 19377.294921875 51.690887451171875 15117.2548828125 51.69513702392578 17122.65625 51.6972541809082 11493.2998046875 51.69853591918945 10799.1875 51.70183181762695 11116.68359375 51.70586395263672 17212.4296875 51.70805740356445 10572.7880859375 51.70984649658203 8493.2275390625 51.71285629272461 7591.7529296875 51.71682357788086 14001.5615234375 51.71877670288086 10314.724609375 51.72378921508789 7585.58251953125 51.72755813598633 11066.072265625 51.72949981689453 5564.94482421875 51.731910705566406 4457.166015625 51.73818588256836 6395.9208984375 51.74078369140625 5421.83349609375 51.74882507324219 3917.88623046875 51.75060272216797 3615.778564453125 51.75376510620117 4440.25146484375 52.068275451660156 6819.7451171875 54.0682373046875 3909.489990234375 58.351768493652344 3169.40673828125 58.37434768676758 5547.2978515625 60.02599334716797 3523.940185546875 62.76031494140625 4394.99609375 62.773738861083984 4025.06201171875 62.81782150268555 4067.041259765625 62.846256256103516 3435.093994140625 65.21195220947266 4000.355224609375 66.28697967529297 7223.52783203125 66.29240417480469 8947.5732421875 66.29863739013672 10096.3330078125 66.30217742919922 11301.970703125 66.30876922607422 17425.1953125 66.31351470947266 19153.92578125 66.31683349609375 20179.650390625 66.32029724121094 11550.2587890625 66.32431030273438 15169.169921875 66.32864379882812 18097.70703125 66.33233642578125 6387.0048828125 66.3353042602539 12535.15625 66.33917999267578 6207.4501953125 66.34434509277344 20869.826171875 66.35157012939453 11799.4833984375 66.35697937011719 7686.39599609375 66.36060333251953 9632.771484375 66.36406707763672 10070.0166015625 66.36775970458984 10571.296875 66.3760757446289 8171.16748046875 66.3801040649414 14864.7509765625 66.38528442382812 5371.654296875 66.39131164550781 7166.40576171875 66.39613342285156 10453.9375 66.40118408203125 8474.4501953125 66.40670013427734 8703.46875 66.412353515625 6433.3046875 66.42169952392578 5329.37890625 66.42796325683594 6377.560546875 66.44429779052734 6869.3564453125 66.45274353027344 3671.673583984375 66.4842529296875 4057.128662109375 66.96575164794922 3365.476318359375 67.84429931640625 4484.51416015625 70.934326171875 3579.7587890625 70.9655990600586 8223.9052734375 73.02229309082031 3772.270751953125 78.19026184082031 3367.258544921875 79.42760467529297 3908.916015625 80.34085845947266 4023.347900390625 82.30340576171875 3673.220703125 85.5080795288086 4278.42333984375 85.52195739746094 16091.1357421875 85.53583526611328 6477.83740234375 88.24617767333984 4366.5205078125 88.26471710205078 6483.64404296875 88.26897430419922 7811.8203125 88.27991485595703 10544.564453125 88.28563690185547 11529.1884765625 88.29149627685547 16124.8662109375 88.30425262451172 15492.2998046875 88.3083267211914 4787.84033203125 88.3139877319336 11175.4775390625 88.3201675415039 6200.52197265625 88.32861328125 10949.123046875 88.3387451171875 11476.986328125 88.35356903076172 7984.0 88.35877227783203 7237.9072265625 88.36351013183594 8580.970703125 88.37918090820312 8637.7568359375 88.38359069824219 10374.2685546875 88.39181518554688 5460.66357421875 88.40229797363281 5827.1962890625 88.40837097167969 7235.0595703125 88.41643524169922 5067.95166015625 88.42826080322266 4039.123291015625 88.43242645263672 5407.2744140625 92.37381744384766 4161.21142578125 99.0461654663086 315494.3125 112.14178466796875 4847.32666015625 123.29364013671875 9011.2900390625 123.30772399902344 8948.5634765625 123.3192138671875 8919.83984375 123.32868194580078 7738.92431640625 123.3339614868164 10455.361328125 123.35685729980469 8116.8291015625 123.36795806884766 6627.6513671875 123.38480377197266 11474.703125 123.39911651611328 5438.2431640625 123.41053771972656 7883.58349609375 123.42005920410156 6468.22802734375 123.45157623291016 6700.4560546875 123.45962524414062 6049.26318359375 123.49098205566406 5083.12939453125 145.89930725097656 3976.82958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676020 PEPMASS=287.079041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676020 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676020 SCANS=397 65.89390563964844 3992.77685546875 66.28684997558594 5877.38818359375 66.2986831665039 10404.212890625 66.30247497558594 12145.3544921875 66.3055648803711 11694.0283203125 66.31202697753906 5752.36083984375 66.31549835205078 17400.345703125 66.32007598876953 13620.0087890625 66.32454681396484 23112.623046875 66.33101654052734 12372.125 66.33619689941406 14480.7666015625 66.34017944335938 22874.541015625 66.34966278076172 19686.6796875 66.3535385131836 6684.48046875 66.35847473144531 8149.70947265625 66.36197662353516 5600.46044921875 66.36661529541016 10908.0595703125 66.3711929321289 8540.015625 66.37613677978516 5016.95458984375 66.37892150878906 7922.322265625 66.38260650634766 4488.90283203125 66.38655090332031 13112.1123046875 66.39238739013672 4364.10400390625 66.39557647705078 9068.8232421875 66.40190887451172 10640.2802734375 66.4112319946289 8813.5263671875 66.41755676269531 11565.529296875 66.42730712890625 7340.2822265625 66.43328094482422 6860.90234375 66.45954895019531 4484.0810546875 70.96556854248047 9809.3935546875 71.10794830322266 5057.5830078125 75.65584564208984 3516.44873046875 80.5008544921875 4552.85302734375 85.5121841430664 13812.470703125 85.51925659179688 5381.88720703125 85.52204132080078 4760.49658203125 88.26898956298828 9002.7998046875 88.27494812011719 5000.37646484375 88.2840347290039 8892.2265625 88.28985595703125 14718.36328125 88.29592895507812 11490.193359375 88.30073547363281 8419.8115234375 88.30702209472656 9699.630859375 88.31412506103516 12178.4033203125 88.32044219970703 11017.267578125 88.32901763916016 8151.275390625 88.33612060546875 14958.5107421875 88.34968566894531 5578.2294921875 88.36228942871094 7354.3876953125 88.3676528930664 5965.13037109375 88.37538146972656 6228.95751953125 88.38469696044922 5154.38427734375 88.3915786743164 8547.6259765625 88.40119171142578 6317.7294921875 88.40848541259766 5864.9951171875 88.415771484375 7389.7255859375 88.43251037597656 5887.884765625 88.45053100585938 3344.38720703125 99.04608917236328 450117.78125 100.45901489257812 3546.248046875 102.69036865234375 3960.977783203125 107.39097595214844 5401.08154296875 114.885986328125 3961.7158203125 123.3051986694336 6792.00146484375 123.31951904296875 9777.23046875 123.33321380615234 3484.48291015625 123.34268951416016 11815.9775390625 123.35555267333984 8397.5908203125 123.3689956665039 8199.4931640625 123.40245819091797 8842.4482421875 123.42011260986328 4543.728515625 123.42922973632812 5712.267578125 123.44435119628906 8117.015625 123.45928955078125 4368.642578125 123.48384094238281 3776.033203125 123.52642822265625 3788.31982421875 131.338134765625 4901.7861328125 143.03611755371094 68045.125 147.0927734375 3589.1201171875 153.8558349609375 4015.838134765625 157.54611206054688 5940.86328125 157.81015014648438 4503.89794921875 173.69583129882812 5081.0498046875 184.1754150390625 5358.5888671875 184.19898986816406 8623.443359375 184.21556091308594 8506.9794921875 184.24154663085938 10986.8515625 184.2677764892578 14233.736328125 184.29945373535156 7688.0546875 184.3289337158203 4197.13427734375 184.35195922851562 9566.8251953125 184.398193359375 7255.7412109375 184.42391967773438 8162.0810546875 184.45896911621094 5372.494140625 184.4718780517578 8755.5625 184.4964141845703 5445.080078125 192.45846557617188 6003.916015625 199.0983123779297 7472.41845703125 200.22052001953125 5913.39892578125 201.17669677734375 6293.8837890625 208.26849365234375 4332.646484375 243.0896759033203 12269.595703125 251.5913543701172 3651.1728515625 261.0729675292969 14264.705078125 263.5917663574219 8385.0498046875 271.3984680175781 7580.9443359375 283.8636474609375 26641.201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676021 PEPMASS=309.062256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676021 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676021 SCANS=406 84.95801544189453 4783.50390625 85.50984191894531 8004.3642578125 85.51624298095703 12016.224609375 85.52179718017578 6542.10302734375 85.52934265136719 6756.02734375 86.05998992919922 3875.217529296875 88.25081634521484 5789.46435546875 88.25759887695312 6493.77734375 88.26071166992188 8316.7275390625 88.2735366821289 16199.341796875 88.28115844726562 7158.3837890625 88.28789520263672 15611.064453125 88.29651641845703 14985.9404296875 88.30094146728516 8856.6875 88.32626342773438 10420.8662109375 88.33557891845703 11530.68359375 88.35298919677734 10096.0302734375 88.35875701904297 8182.18212890625 88.37825012207031 10783.7021484375 88.40312957763672 9614.4951171875 88.42684936523438 6605.3388671875 88.4526596069336 4967.23095703125 88.4770278930664 5786.58740234375 88.98601531982422 5631.50439453125 98.53636169433594 3585.934814453125 99.04618835449219 8284.1357421875 103.52761840820312 3628.2529296875 106.28256225585938 5038.7744140625 123.27891540527344 6550.41064453125 123.28897094726562 7788.58447265625 123.30003356933594 9667.107421875 123.30675506591797 10172.9384765625 123.31780242919922 9992.03515625 123.3495101928711 6949.97021484375 123.35704803466797 6995.2265625 123.36517333984375 4717.28955078125 123.37824249267578 9312.82421875 123.41213989257812 8290.1572265625 123.44173431396484 7443.36865234375 123.44898986816406 7352.396484375 123.48212432861328 4353.396484375 123.49163055419922 4565.5234375 123.86629486083984 4053.244140625 143.09097290039062 3959.724365234375 143.68264770507812 4555.431640625 148.69146728515625 4366.7412109375 153.6262969970703 4344.80419921875 165.0179901123047 25119.8046875 168.6986846923828 5616.7001953125 176.83677673339844 3843.17626953125 183.01583862304688 13263.2783203125 184.16282653808594 6863.77978515625 184.1825408935547 14509.9912109375 184.2129669189453 10642.9228515625 184.25746154785156 14354.01953125 184.2711944580078 5795.20751953125 184.310791015625 8411.359375 184.3553466796875 9672.3251953125 184.38426208496094 7011.564453125 184.41372680664062 5365.4775390625 184.4272918701172 8561.783203125 184.4561004638672 5378.09814453125 184.50067138671875 6433.41796875 185.21786499023438 3454.775634765625 192.4287567138672 3904.35693359375 200.21820068359375 7916.3056640625 201.17689514160156 9607.4189453125 207.28114318847656 4945.81494140625 208.2728271484375 5584.40771484375 214.40621948242188 4303.64208984375 215.25845336914062 4097.9287109375 221.08108520507812 202602.53125 239.07757568359375 5471.759765625 250.82798767089844 4153.1826171875 251.2459716796875 4006.616943359375 263.592529296875 7370.60302734375 265.0578918457031 47077.296875 271.3533935546875 6554.93310546875 283.86370849609375 25812.11328125 304.41143798828125 7172.3125 304.57623291015625 6731.1748046875 304.7503356933594 4989.00048828125 313.95135498046875 3991.198974609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676022 PEPMASS=143.035995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676022 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676022 SCANS=358 50.06447982788086 4334.4111328125 50.52640151977539 3915.251708984375 51.40913391113281 5511.6123046875 51.41270065307617 4430.0654296875 51.415130615234375 6142.4013671875 51.4171028137207 8869.5556640625 51.41969299316406 17464.353515625 51.42265701293945 14087.2744140625 51.42543029785156 11640.5771484375 51.42783737182617 11059.814453125 51.43029022216797 36517.37890625 51.433414459228516 32166.193359375 51.440711975097656 35798.87890625 51.44329833984375 28570.58984375 51.44508743286133 20184.421875 51.447696685791016 17124.78515625 51.45100021362305 23332.1640625 51.45416259765625 46139.09765625 51.45755386352539 19235.828125 51.46036148071289 22822.38671875 51.46291732788086 22055.138671875 51.4653434753418 25711.673828125 51.4680290222168 15371.779296875 51.4711799621582 14399.3212890625 51.47587966918945 13656.24609375 51.47950744628906 9003.0556640625 51.481178283691406 5813.56396484375 51.48459243774414 12098.8837890625 51.48713302612305 20671.765625 51.49214172363281 12034.033203125 51.49518585205078 16988.21484375 51.49791717529297 21619.154296875 51.502803802490234 10808.333984375 51.50589370727539 12624.548828125 51.50846481323242 16883.35546875 51.51358413696289 9638.423828125 51.51663589477539 8771.9814453125 51.519126892089844 13826.404296875 51.52114486694336 10190.2421875 51.52419662475586 8176.44677734375 51.5274658203125 7049.13330078125 51.52997589111328 13783.8642578125 51.535186767578125 7002.5498046875 51.540584564208984 7104.4189453125 51.54265594482422 3570.134521484375 51.5512809753418 5751.8408203125 51.55670166015625 3878.1015625 52.064632415771484 4145.26220703125 52.077789306640625 3472.191162109375 52.741092681884766 3516.89111328125 56.964332580566406 3256.8046875 57.81367492675781 3660.190185546875 58.372623443603516 4521.02587890625 58.37613296508789 5695.2333984375 58.38229751586914 4338.765625 60.78400421142578 3555.315673828125 62.66958236694336 4298.18115234375 65.19449615478516 3950.82080078125 66.04302978515625 6472.64501953125 66.04631042480469 5506.244140625 66.05390167236328 14659.95703125 66.05842590332031 18883.771484375 66.0619125366211 14841.34375 66.06958770751953 23415.794921875 66.07479095458984 19322.2578125 66.07958221435547 14115.7744140625 66.0847396850586 17114.876953125 66.08877563476562 18853.923828125 66.09355926513672 19870.646484375 66.09809875488281 11889.689453125 66.10175323486328 12611.736328125 66.1048355102539 9261.1787109375 66.11580657958984 6095.6953125 66.121337890625 8396.30859375 66.1252670288086 14561.8203125 66.13240051269531 6916.4912109375 66.13707733154297 12924.955078125 66.14029693603516 14002.3271484375 66.14434051513672 5705.04296875 66.14820861816406 7944.96142578125 66.15229797363281 9591.1875 66.15609741210938 9469.46875 66.16349792480469 5919.98486328125 66.16808319091797 7615.287109375 66.17155456542969 8321.3974609375 66.17919921875 4432.89892578125 66.1833724975586 4543.22021484375 66.18724822998047 4495.9130859375 66.19929504394531 4777.8515625 66.20191955566406 3234.864501953125 69.53926086425781 3711.00341796875 70.21715545654297 4524.23193359375 70.96553039550781 9774.7255859375 85.52330780029297 17186.859375 85.53009033203125 3693.6015625 85.53736114501953 4094.888427734375 87.93871307373047 10021.890625 87.9448013305664 12252.2626953125 87.95021057128906 5997.666015625 87.95689392089844 9271.935546875 87.9642333984375 12637.8525390625 87.97113800048828 14374.58984375 87.98026275634766 14310.0615234375 87.99259185791016 13869.37109375 88.00064086914062 5222.84521484375 88.00605773925781 8613.8212890625 88.0145492553711 5484.1806640625 88.03767395019531 9140.44140625 88.04075622558594 10057.2578125 88.05276489257812 5953.775390625 88.05989837646484 5256.94384765625 88.06562805175781 8885.5927734375 88.08477783203125 4195.95556640625 88.0888900756836 6470.15380859375 88.11418151855469 5467.65283203125 88.13721466064453 4695.14501953125 89.00395965576172 4378.22900390625 91.2675552368164 3761.133056640625 97.09095764160156 3492.63330078125 99.0461654663086 353543.15625 105.8796157836914 4472.6884765625 106.90470123291016 3641.8681640625 116.86470031738281 3953.81298828125 122.81739807128906 5959.201171875 122.82749938964844 6300.57763671875 122.83966827392578 5454.0751953125 122.85608673095703 10560.4111328125 122.86582946777344 9254.916015625 122.87811279296875 8619.158203125 122.89100646972656 10492.052734375 122.90331268310547 6580.89111328125 122.93404388427734 7045.046875 122.95660400390625 4695.244140625 122.970947265625 7132.81884765625 122.975341796875 7499.142578125 123.01541137695312 4207.5634765625 123.16082763671875 3982.3720703125 130.07696533203125 3925.433837890625 133.87637329101562 3893.20556640625 149.43328857421875 4652.64013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676023 PEPMASS=287.079163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676023 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676023 SCANS=356 65.89871215820312 5339.7978515625 66.0413818359375 5511.63525390625 66.04621124267578 8090.34765625 66.05012512207031 7180.54150390625 66.05409240722656 5922.4619140625 66.0577392578125 7646.47021484375 66.06163787841797 21847.7578125 66.06538391113281 15418.615234375 66.06980895996094 5538.84814453125 66.07183837890625 4466.58251953125 66.07795715332031 18482.537109375 66.0855484008789 16015.251953125 66.08934783935547 17630.736328125 66.09894561767578 19715.60546875 66.10267639160156 19856.98046875 66.10697937011719 9744.3623046875 66.1100845336914 11388.79296875 66.11817169189453 7675.80810546875 66.12504577636719 13472.8583984375 66.12992858886719 10911.4287109375 66.13389587402344 15137.4541015625 66.1417236328125 8503.4091796875 66.14506530761719 9027.236328125 66.1494140625 8183.70556640625 66.15245819091797 7813.14501953125 66.15953826904297 9824.7236328125 66.1637954711914 8071.76904296875 66.16804504394531 8983.03515625 66.17489624023438 7373.01318359375 66.18370819091797 8102.126953125 66.19058227539062 4503.26904296875 66.19994354248047 4840.9541015625 66.20696258544922 4289.27099609375 66.23831939697266 4102.9140625 68.82056427001953 4078.49755859375 70.96561431884766 9292.1142578125 74.98779296875 3648.397705078125 80.60324096679688 3997.898681640625 85.53233337402344 14919.244140625 87.92481994628906 4509.22021484375 87.94300842285156 11768.43359375 87.94912719726562 12042.4248046875 87.95364379882812 5710.91015625 87.9689712524414 12963.7646484375 87.9731216430664 14386.240234375 87.98480987548828 11846.111328125 87.99019622802734 5237.03369140625 87.99351501464844 6285.94873046875 88.00015258789062 14828.212890625 88.01551818847656 9629.99609375 88.02315521240234 6345.689453125 88.03076171875 5980.32421875 88.03960418701172 10720.0458984375 88.04757690429688 8920.0068359375 88.05603790283203 9564.388671875 88.07060241699219 8217.0498046875 88.08088684082031 8012.8349609375 88.09407043457031 4368.7919921875 88.1046142578125 6240.51611328125 88.1178970336914 7765.99462890625 88.12940979003906 4678.5322265625 88.15441131591797 4106.8701171875 89.00385284423828 5338.83544921875 91.22038269042969 3228.96044921875 99.04605865478516 669986.0625 104.63880920410156 4098.390625 110.71630859375 3663.929443359375 122.82199096679688 6358.70751953125 122.8603286743164 11325.994140625 122.86930084228516 9992.9951171875 122.89754486083984 9056.1181640625 122.91993713378906 4582.724609375 122.93091583251953 8502.1806640625 122.94572448730469 7644.609375 122.9908676147461 4724.23486328125 122.99964141845703 6143.24951171875 123.05853271484375 3609.35302734375 127.54652404785156 3940.377685546875 143.0360565185547 122521.9765625 146.57061767578125 3798.147705078125 158.8827362060547 4946.4326171875 183.50796508789062 8553.4501953125 183.52987670898438 13676.4873046875 183.54164123535156 5944.1142578125 183.56300354003906 8486.6669921875 183.58079528808594 6762.64501953125 183.59555053710938 5395.84326171875 183.61961364746094 5842.5478515625 183.63218688964844 10062.55078125 183.6766357421875 13817.916015625 183.74942016601562 12036.2861328125 183.7683868408203 4587.35498046875 183.82211303710938 5699.955078125 183.84609985351562 4132.12548828125 192.4431915283203 5997.18017578125 199.0982208251953 16389.966796875 200.25753784179688 6488.41357421875 201.22300720214844 11142.3134765625 202.5135955810547 3978.527587890625 223.66598510742188 5105.06982421875 243.08856201171875 32372.884765625 263.593505859375 10247.4111328125 263.6537170410156 3926.982177734375 267.8042907714844 3721.04541015625 271.3768615722656 8589.8623046875 283.8630676269531 28193.55078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676024 PEPMASS=309.061646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676024 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676024 SCANS=362 80.31915283203125 3982.681640625 85.53404235839844 17179.615234375 87.93944549560547 6117.13037109375 87.94500732421875 11918.548828125 87.95136260986328 6876.40380859375 87.95654296875 6946.90380859375 87.96773529052734 14365.716796875 87.97996520996094 13226.7412109375 87.98756408691406 10546.384765625 87.99333190917969 9474.1728515625 88.00489807128906 7980.3662109375 88.00853729248047 9749.1865234375 88.01976776123047 7762.30322265625 88.0250473022461 5387.5595703125 88.02862548828125 5085.50537109375 88.0335693359375 10283.783203125 88.06298828125 10243.455078125 88.0715103149414 5636.361328125 88.08651733398438 9119.7568359375 88.09683990478516 5181.1728515625 88.10990905761719 6333.466796875 88.18395233154297 4120.4638671875 89.00218200683594 4605.36279296875 98.2350082397461 4737.5654296875 104.32366180419922 3912.04833984375 120.6471176147461 3617.036376953125 122.81803131103516 6749.5615234375 122.82759857177734 5587.7724609375 122.83289337158203 4122.95166015625 122.84822082519531 5577.9580078125 122.85807037353516 13227.474609375 122.86510467529297 9539.5439453125 122.87521362304688 7992.2177734375 122.90401458740234 7580.96044921875 122.91547393798828 8921.662109375 122.91975402832031 8301.0478515625 122.93611907958984 7513.08740234375 122.95868682861328 5795.88818359375 122.97344207763672 7337.2822265625 123.01233673095703 7291.57763671875 127.36373138427734 4074.05908203125 131.32327270507812 4710.9912109375 158.76007080078125 3630.389404296875 165.01795959472656 12332.30859375 178.6826629638672 5213.1357421875 183.0159149169922 8006.626953125 183.5130615234375 9383.7041015625 183.52542114257812 13857.15625 183.59376525878906 14172.0224609375 183.6192169189453 6862.33203125 183.65208435058594 11277.9228515625 183.67466735839844 4153.55810546875 183.72183227539062 9388.7431640625 183.75074768066406 4814.5341796875 183.79251098632812 7913.81298828125 183.86587524414062 4675.0322265625 192.47227478027344 4381.36279296875 198.3452606201172 4637.7255859375 200.2542724609375 6808.39892578125 201.22190856933594 7665.77001953125 208.27415466308594 5817.19482421875 221.0809326171875 87313.359375 235.67230224609375 5534.39697265625 263.5947265625 9612.1640625 265.05804443359375 38643.2421875 267.84381103515625 3943.11474609375 271.36541748046875 8209.8212890625 279.8247375488281 3959.944091796875 283.8632507324219 26213.810546875 287.87030029296875 4019.884521484375 303.34014892578125 7246.4970703125 303.480712890625 10473.53125 303.6048278808594 4027.594970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676025 PEPMASS=143.036102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676025 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676025 SCANS=373 50.74837875366211 4523.14013671875 51.42626953125 4826.19091796875 51.429073333740234 12019.3544921875 51.43182373046875 7307.03076171875 51.43699264526367 14124.72265625 51.43977737426758 29429.630859375 51.44231414794922 23516.408203125 51.44537353515625 8354.7021484375 51.450584411621094 39705.18359375 51.45810317993164 28873.08984375 51.46039581298828 15564.697265625 51.461700439453125 19406.291015625 51.46572494506836 30631.267578125 51.4688835144043 23505.216796875 51.47098922729492 10796.248046875 51.47496032714844 36613.3671875 51.4774284362793 42854.6640625 51.48179626464844 11703.51953125 51.48455047607422 16623.80078125 51.48808288574219 17464.19921875 51.49127197265625 13261.7744140625 51.496307373046875 24618.0703125 51.499752044677734 17158.84765625 51.50292205810547 12066.3544921875 51.50718307495117 19137.150390625 51.50962829589844 10595.087890625 51.51447296142578 17078.7734375 51.517539978027344 8295.576171875 51.51976013183594 12499.4248046875 51.52256774902344 7391.50634765625 51.525306701660156 19837.5625 51.53041458129883 9738.6083984375 51.53334045410156 8183.283203125 51.53590393066406 18275.22265625 51.541297912597656 6848.49560546875 51.54667663574219 14834.3056640625 51.551544189453125 5715.046875 51.554622650146484 6168.9599609375 51.55754470825195 12122.8046875 51.559444427490234 8416.1826171875 51.56257629394531 4491.9501953125 51.56813430786133 7354.4990234375 51.570499420166016 5760.390625 51.58146667480469 3672.94091796875 51.79499816894531 4348.3427734375 52.06759262084961 6098.18603515625 52.07488250732422 3641.769775390625 57.402252197265625 3326.079345703125 57.83396530151367 3205.0986328125 58.144798278808594 3581.285888671875 58.37359619140625 3996.900390625 58.37644577026367 3902.7177734375 59.14787673950195 3190.79931640625 61.62408447265625 3769.048095703125 62.44019317626953 3704.753662109375 62.66690444946289 5735.19287109375 62.69573974609375 4495.6630859375 62.724220275878906 3959.573486328125 63.163272857666016 3937.569580078125 63.2293701171875 3566.648681640625 64.08094024658203 3741.87548828125 65.8907241821289 4567.50048828125 66.05322265625 5599.24365234375 66.05750274658203 4003.260009765625 66.06507873535156 9386.2998046875 66.06832122802734 11472.333984375 66.07228088378906 11251.875 66.07577514648438 4561.1572265625 66.08061981201172 17478.189453125 66.08412170410156 21751.962890625 66.0880355834961 13110.9912109375 66.09211730957031 13746.25 66.09732055664062 16410.869140625 66.10333251953125 10500.1669921875 66.10713195800781 17220.458984375 66.11006164550781 12722.5556640625 66.11308288574219 12001.9443359375 66.11624145507812 26109.349609375 66.12312316894531 14047.6552734375 66.13047790527344 9222.14453125 66.13675689697266 11159.5869140625 66.14014434814453 5145.3916015625 66.14724731445312 15238.5927734375 66.15379333496094 8921.509765625 66.15738677978516 7122.57373046875 66.16291809082031 9353.5556640625 66.16976165771484 11019.8916015625 66.17367553710938 9598.49609375 66.17833709716797 6801.7294921875 66.18148040771484 4866.49462890625 66.18592834472656 8139.7744140625 66.18912506103516 8993.1201171875 66.19366455078125 6443.5712890625 66.20097351074219 7003.04345703125 66.20452880859375 4855.88330078125 66.21681213378906 4463.49755859375 66.23245239257812 3757.587158203125 66.5855712890625 3874.807373046875 67.50990295410156 3898.796142578125 70.9659652709961 7698.224609375 74.96847534179688 4532.04052734375 75.04549407958984 4951.36083984375 75.89636993408203 4198.4755859375 80.31787872314453 3781.820556640625 80.77083587646484 3317.891845703125 85.5297622680664 3797.25244140625 85.53411102294922 4987.90869140625 85.54121398925781 13491.51953125 85.55475616455078 6437.15869140625 86.07073211669922 4949.36328125 87.1403579711914 4205.697265625 87.40374755859375 3907.420654296875 87.68213653564453 3613.586181640625 87.9502182006836 4091.40869140625 87.9560317993164 7207.2861328125 87.9613037109375 6079.1181640625 87.97441101074219 12527.125 87.97938537597656 14526.2001953125 87.98920440673828 11091.9921875 87.9958267211914 6460.6533203125 87.99800872802734 6068.69921875 88.00375366210938 6445.388671875 88.00881958007812 6818.31689453125 88.01375579833984 14660.58203125 88.01825714111328 11969.310546875 88.02375030517578 9275.078125 88.03296661376953 9877.5830078125 88.0401382446289 6575.41357421875 88.04446411132812 4994.95849609375 88.05611419677734 9701.1279296875 88.06669616699219 4576.43994140625 88.07244110107422 6343.3857421875 88.07537841796875 7775.8193359375 88.08224487304688 9005.4736328125 88.10037231445312 7049.21923828125 88.1064682006836 7636.53564453125 88.12417602539062 5738.5458984375 88.13021850585938 7089.7841796875 88.14876556396484 4704.88623046875 88.15494537353516 4135.72509765625 88.99636840820312 5501.89404296875 95.30144500732422 4373.34765625 99.04617309570312 239219.515625 101.98895263671875 3962.569580078125 110.04825592041016 3765.05078125 122.86656951904297 7027.0234375 122.87651824951172 6708.32421875 122.88680267333984 7513.45654296875 122.90454864501953 7585.96337890625 122.91437530517578 5277.1103515625 122.92388153076172 14581.494140625 122.95446014404297 10058.7734375 122.96814727783203 7455.7529296875 122.9858627319336 5455.337890625 122.99539184570312 7235.333984375 123.02601623535156 9133.734375 123.03811645507812 4616.1826171875 123.06645965576172 5143.3408203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676026 PEPMASS=287.079193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676026 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676026 SCANS=370 65.20010375976562 3540.076904296875 65.89545440673828 4934.2939453125 66.0711669921875 5424.708984375 66.07476806640625 8188.66845703125 66.08090209960938 7384.35400390625 66.08629608154297 11930.7568359375 66.08977508544922 17639.09375 66.09314727783203 8743.8408203125 66.09635925292969 9894.3369140625 66.0988540649414 7251.0458984375 66.10334014892578 21176.77734375 66.11251831054688 13595.5166015625 66.11616516113281 15060.7373046875 66.12444305419922 12167.673828125 66.12982940673828 19915.208984375 66.13278198242188 16110.763671875 66.13883209228516 9817.2314453125 66.14486694335938 11640.3671875 66.15019989013672 12489.501953125 66.15697479248047 5115.0625 66.16120147705078 16171.08203125 66.16557312011719 6374.8935546875 66.16736602783203 7429.91064453125 66.17036437988281 7382.146484375 66.17760467529297 11578.44140625 66.18555450439453 9696.5390625 66.18987274169922 9009.1494140625 66.19344329833984 7159.95263671875 66.2010726928711 7956.00439453125 66.2054672241211 8135.46875 66.20902252197266 6959.3017578125 66.21772766113281 6510.88916015625 66.22086334228516 6304.52490234375 66.22489166259766 6598.00048828125 66.2525405883789 5170.12841796875 69.83876037597656 4295.08935546875 70.965576171875 7198.91015625 73.88397979736328 4215.39697265625 74.24258422851562 3717.2607421875 74.97418975830078 3642.045166015625 80.01004791259766 3795.750244140625 85.52928161621094 7314.76513671875 85.53607177734375 14410.0810546875 87.97990417480469 9945.0078125 87.9844970703125 11538.025390625 87.9945068359375 7742.095703125 88.00285339355469 16208.5009765625 88.00543212890625 16003.3955078125 88.01506042480469 4943.17333984375 88.02073669433594 10263.0546875 88.02886962890625 4021.8857421875 88.03687286376953 9753.3095703125 88.04209899902344 8991.39453125 88.05103302001953 6247.4453125 88.05931091308594 9050.3330078125 88.06538391113281 9136.65625 88.07213592529297 5961.74462890625 88.07534790039062 4732.48291015625 88.08424377441406 5771.3291015625 88.09033966064453 8659.4287109375 88.10388946533203 7278.39697265625 88.11527252197266 6922.6484375 88.12744903564453 10773.669921875 88.13923645019531 5685.7724609375 88.15177917480469 7616.77392578125 88.17552185058594 4767.16943359375 99.04613494873047 989171.0625 99.05728149414062 5331.9501953125 99.05987548828125 5966.6376953125 107.91435241699219 4085.845703125 120.94534301757812 3727.737060546875 122.87068939208984 4700.01416015625 122.88038635253906 5182.43408203125 122.90824890136719 10192.4580078125 122.95223999023438 9259.142578125 122.97911834716797 8692.2890625 122.99461364746094 12050.064453125 123.01351928710938 5525.96728515625 123.03649139404297 6346.75830078125 123.051025390625 4905.01025390625 124.22112274169922 3379.4580078125 143.03611755371094 159083.6875 143.47674560546875 4178.48828125 157.4678192138672 4695.79443359375 173.60316467285156 5039.2578125 176.2015380859375 3874.12451171875 179.3798370361328 4274.0634765625 183.57925415039062 9363.3095703125 183.59744262695312 11419.1640625 183.63638305664062 6809.89794921875 183.652587890625 7329.744140625 183.69161987304688 5545.7900390625 183.7085418701172 9346.2470703125 183.73818969726562 8832.130859375 183.75527954101562 10782.8701171875 183.7735137939453 9533.27734375 183.79122924804688 3904.123046875 183.81446838378906 6728.77294921875 183.826171875 9659.5654296875 183.8443145751953 9084.7548828125 183.8627471923828 4945.3544921875 183.8984375 4846.5966796875 183.9600067138672 3753.269775390625 183.97067260742188 4075.43603515625 192.36068725585938 5969.88330078125 199.09890747070312 22385.0546875 200.2428741455078 4984.15771484375 201.21121215820312 8670.33984375 208.2622528076172 7009.97705078125 216.65936279296875 3910.95654296875 243.08920288085938 44219.74609375 261.0743103027344 11039.0048828125 263.5815734863281 7236.009765625 266.2171936035156 3622.24755859375 271.2630920410156 9084.0732421875 279.92108154296875 4387.533203125 283.76513671875 4282.470703125 283.86309814453125 26209.357421875 286.15118408203125 3689.149169921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676027 PEPMASS=309.061737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676027 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676027 SCANS=374 80.51065063476562 3863.18359375 85.53723907470703 16015.4140625 85.55077362060547 4815.64013671875 87.78062438964844 3788.135498046875 87.95030975341797 3599.90673828125 87.95587158203125 7489.05517578125 87.962158203125 4265.20458984375 87.97370910644531 11561.2900390625 87.97945404052734 14622.9091796875 87.98428344726562 9098.5654296875 87.99039459228516 10425.013671875 87.99749755859375 8307.416015625 88.00494384765625 7529.75146484375 88.01537322998047 19593.48828125 88.02081298828125 11445.23046875 88.02648162841797 10640.052734375 88.0328598022461 9651.2470703125 88.04267120361328 10262.822265625 88.05740356445312 8889.5146484375 88.06371307373047 5355.8173828125 88.06776428222656 6742.1767578125 88.08397674560547 9475.158203125 88.10063171386719 8589.923828125 88.108154296875 7259.072265625 88.12379455566406 7870.712890625 88.13170623779297 6035.5087890625 88.14823150634766 5380.5673828125 88.15646362304688 5053.12890625 88.99561309814453 6044.4375 92.67720031738281 3655.7626953125 107.29351806640625 4531.55126953125 109.39498901367188 3522.41845703125 113.9311294555664 3758.65380859375 122.86676025390625 9367.892578125 122.87693786621094 7767.1337890625 122.88851165771484 8951.357421875 122.90731048583984 7450.26513671875 122.91728210449219 7154.11279296875 122.92636108398438 11186.03125 122.95581817626953 7393.798828125 122.96883392333984 9473.1611328125 122.98697662353516 6279.79150390625 122.99820709228516 4142.8330078125 123.00493621826172 5917.46533203125 123.02118682861328 3750.795166015625 123.0262222290039 5994.55126953125 123.04130554199219 5178.65283203125 123.06669616699219 5809.01123046875 123.83264923095703 3866.267822265625 132.44570922851562 3795.729248046875 144.1444091796875 3504.829345703125 165.0182342529297 20616.65234375 181.12335205078125 4554.185546875 181.76651000976562 4740.41943359375 183.01620483398438 12131.724609375 183.5304412841797 6948.576171875 183.55355834960938 8258.4375 183.56805419921875 7464.126953125 183.6035919189453 14167.5048828125 183.62240600585938 7704.12353515625 183.63314819335938 5839.91064453125 183.65957641601562 7319.8212890625 183.67808532714844 9456.431640625 183.69410705566406 8563.90234375 183.71717834472656 6442.17529296875 183.76348876953125 9124.3544921875 183.79000854492188 7987.6484375 183.8594970703125 5553.126953125 183.87908935546875 5311.18798828125 192.43588256835938 5914.78515625 200.24081420898438 4621.8388671875 201.2112274169922 8534.416015625 208.2614288330078 5278.38134765625 221.0811004638672 157008.703125 263.5762023925781 7575.15478515625 265.05712890625 41685.5390625 265.9804992675781 4213.21728515625 271.3638000488281 7575.49853515625 283.86383056640625 27578.36328125 291.5208740234375 3913.103515625 298.19354248046875 4116.6005859375 303.48138427734375 5040.11865234375 303.5363464355469 5992.7890625 303.597900390625 3409.240478515625 303.6318054199219 5855.56201171875 303.6954650878906 3689.01806640625 303.7217712402344 5328.03955078125 303.86895751953125 4165.052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676028 PEPMASS=143.036087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676028 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676028 SCANS=389 51.49598693847656 5169.91455078125 51.49960708618164 12039.771484375 51.50232696533203 13195.4130859375 51.50524139404297 10146.5322265625 51.5101432800293 24254.9609375 51.51310348510742 25092.533203125 51.5158805847168 28958.779296875 51.518699645996094 15400.263671875 51.52080154418945 28984.60546875 51.52305603027344 28461.138671875 51.527164459228516 26398.517578125 51.53171157836914 28110.25390625 51.534175872802734 44587.19921875 51.5389289855957 19237.9921875 51.5423698425293 18861.392578125 51.54515075683594 30105.923828125 51.54866409301758 26236.765625 51.553199768066406 13251.349609375 51.5560188293457 21382.404296875 51.56056594848633 12281.6943359375 51.565067291259766 7544.34375 51.568626403808594 19327.794921875 51.5753059387207 10659.9365234375 51.579551696777344 21138.474609375 51.58403396606445 9468.962890625 51.58618927001953 11803.6298828125 51.59112548828125 17781.255859375 51.594993591308594 6944.8662109375 51.5971794128418 8080.595703125 51.59881591796875 4794.5283203125 51.60136795043945 14160.046875 51.60563278198242 7344.67529296875 51.607765197753906 6630.0986328125 51.61200714111328 9598.052734375 51.61269760131836 9713.0400390625 51.6164436340332 5182.71875 51.6226921081543 5968.630859375 51.624202728271484 7610.43603515625 51.629547119140625 6687.7763671875 51.63356399536133 4999.6572265625 51.65620422363281 4426.3603515625 52.06731414794922 5117.62548828125 56.34701919555664 4078.64501953125 57.14575958251953 3794.263916015625 60.926422119140625 3863.99462890625 62.71837615966797 4982.15185546875 66.14075469970703 5514.61181640625 66.14454650878906 6247.072265625 66.14854431152344 5125.8349609375 66.15272521972656 4112.3564453125 66.15575408935547 7882.8134765625 66.16035461425781 10993.5224609375 66.1641616821289 14405.7626953125 66.16813659667969 12985.1240234375 66.1711196899414 11329.8876953125 66.17528533935547 18549.419921875 66.18032836914062 12829.513671875 66.18350219726562 15202.658203125 66.18685913085938 13710.46875 66.19084167480469 19600.3359375 66.19933319091797 15472.720703125 66.20298767089844 18713.66796875 66.20658111572266 20306.529296875 66.21260833740234 11878.6162109375 66.2228775024414 7723.7255859375 66.22471618652344 7810.88623046875 66.22955322265625 9367.1142578125 66.2411117553711 11487.2734375 66.24433898925781 10187.6572265625 66.25020599365234 9806.4228515625 66.25577545166016 10870.2822265625 66.26575469970703 6309.73876953125 66.27308654785156 9372.7900390625 66.28984832763672 4788.39306640625 66.29448699951172 5170.4931640625 66.305419921875 3628.0361328125 67.5467529296875 4139.59619140625 70.96585083007812 8692.205078125 71.39933776855469 3926.4853515625 73.24740600585938 3936.7646484375 73.88253021240234 4582.36669921875 74.9750747680664 3736.015380859375 74.9767074584961 3523.921875 80.37631225585938 3753.2705078125 85.52923583984375 6953.75537109375 85.53661346435547 11661.1806640625 85.54454803466797 6343.9052734375 86.7789306640625 4680.8642578125 88.07992553710938 9273.5693359375 88.08557891845703 11756.6005859375 88.09805297851562 9213.923828125 88.10286712646484 10268.4375 88.10928344726562 15505.009765625 88.11314392089844 11504.6123046875 88.12249755859375 10979.7314453125 88.13355255126953 13542.2041015625 88.13907623291016 15106.0322265625 88.14456939697266 13457.65625 88.15457916259766 8809.4365234375 88.16190338134766 5114.6962890625 88.17335510253906 7727.921875 88.1811294555664 8902.375 88.18550109863281 6337.9501953125 88.19579315185547 7848.474609375 88.20562744140625 7909.86279296875 88.20925903320312 5551.45849609375 88.2160873413086 5542.19970703125 88.22054290771484 6948.8212890625 88.23121643066406 5538.33056640625 88.25889587402344 5227.751953125 88.26800537109375 4394.75341796875 88.27264404296875 4294.11083984375 90.47096252441406 3527.90625 96.68359375 3638.028564453125 96.97161865234375 4998.81298828125 99.04610443115234 326475.3125 123.01585388183594 4133.4423828125 123.042724609375 8445.3828125 123.05291748046875 9485.9580078125 123.06306457519531 8277.681640625 123.07476043701172 5718.984375 123.08232116699219 9033.61328125 123.0925521850586 7367.1494140625 123.10101318359375 10341.875 123.13107299804688 5744.83154296875 123.14033508300781 6411.45556640625 123.15375518798828 4608.24365234375 123.1722412109375 9081.57421875 123.18189239501953 5557.40478515625 124.64952087402344 4743.0146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676029 PEPMASS=287.079193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676029 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676029 SCANS=386 66.14112854003906 7982.3046875 66.14908599853516 11580.65625 66.15499114990234 13081.0458984375 66.15825653076172 20261.23828125 66.16510772705078 15482.751953125 66.17027282714844 12783.0234375 66.17495727539062 25460.056640625 66.18122100830078 11562.615234375 66.18482971191406 9995.3857421875 66.18807983398438 11824.4931640625 66.19063568115234 12868.30859375 66.1987075805664 11960.8662109375 66.20220947265625 10291.5283203125 66.20580291748047 14520.888671875 66.21182250976562 11419.0927734375 66.2164535522461 6560.27001953125 66.22095489501953 10773.984375 66.22779083251953 14250.7373046875 66.23392486572266 12833.3232421875 66.23714447021484 6070.33935546875 66.2419662475586 11644.150390625 66.24978637695312 10982.064453125 66.25645446777344 11428.6083984375 66.26544189453125 9864.8056640625 66.2711181640625 5671.5322265625 66.2736587524414 3967.51806640625 66.28106689453125 7426.72802734375 66.28439331054688 5203.90478515625 66.2897720336914 5913.0302734375 66.29698944091797 6269.2255859375 66.30545043945312 5735.9580078125 66.31192016601562 5682.09765625 70.96582794189453 9024.0009765625 72.3403549194336 3771.76513671875 73.46893310546875 3634.615478515625 77.89332580566406 4007.37060546875 85.52986145019531 4930.1494140625 85.53726959228516 13388.3203125 85.54403686523438 4908.306640625 88.04798889160156 4679.3359375 88.05348205566406 6934.2353515625 88.0594711303711 4511.783203125 88.06341552734375 5737.7021484375 88.07244873046875 9660.83203125 88.0780029296875 7091.626953125 88.08381652832031 11715.0517578125 88.0865249633789 11748.19140625 88.09506225585938 9785.12109375 88.09835815429688 12323.486328125 88.1082534790039 8293.251953125 88.11337280273438 9165.5107421875 88.11810302734375 10243.54296875 88.1248779296875 8890.25 88.13577270507812 10030.2294921875 88.14083862304688 6224.3857421875 88.14593505859375 6970.83837890625 88.15375518798828 8460.9296875 88.1606674194336 4665.3427734375 88.1655044555664 5886.83349609375 88.16849517822266 4458.9345703125 88.17733764648438 7234.451171875 88.18278503417969 6449.12158203125 88.18958282470703 10137.396484375 88.19989013671875 6426.21630859375 88.20877075195312 6794.94189453125 88.2132568359375 5669.83056640625 88.22193908691406 3815.576416015625 88.23200988769531 7572.26708984375 88.24364471435547 4131.01416015625 88.25750732421875 3526.824951171875 88.26083374023438 3783.13916015625 88.2699966430664 3782.052978515625 88.28070068359375 4678.05859375 88.9940414428711 5959.6064453125 96.14462280273438 4137.048828125 99.04609680175781 1044063.875 102.59705352783203 3446.681884765625 122.99327850341797 4035.970947265625 123.00357055664062 5988.919921875 123.01924896240234 8390.9365234375 123.02848052978516 5563.09423828125 123.04486083984375 13763.048828125 123.06356811523438 7416.486328125 123.07071685791016 7051.6171875 123.0860824584961 10532.91015625 123.10498809814453 9423.4267578125 123.12517547607422 6432.30224609375 123.14092254638672 7590.98193359375 123.14840698242188 5263.31884765625 123.17337799072266 4020.865966796875 123.17943572998047 5543.6171875 123.21846008300781 5755.67626953125 123.26007080078125 4171.87353515625 123.29985809326172 4260.7763671875 143.0360870361328 164650.140625 167.30096435546875 4910.86279296875 168.69371032714844 5257.791015625 183.76031494140625 6938.31396484375 183.77891540527344 8544.74609375 183.80844116210938 12936.234375 183.826904296875 9319.109375 183.84896850585938 10371.2548828125 183.86770629882812 7951.0517578125 183.8875732421875 3818.254638671875 183.9041290283203 8576.4384765625 183.9247589111328 5141.9072265625 183.95132446289062 9285.1923828125 183.9686737060547 7656.8623046875 183.97984313964844 6030.20556640625 183.99789428710938 4359.08251953125 184.02435302734375 8213.6826171875 184.03977966308594 5552.3779296875 184.05441284179688 6424.1123046875 184.09552001953125 6054.8701171875 185.6760711669922 4594.56298828125 191.53538513183594 3684.584716796875 192.4139862060547 6240.52490234375 199.0991668701172 22252.06640625 200.23667907714844 6279.2412109375 201.20350646972656 9086.1376953125 208.26358032226562 5390.19970703125 213.3422088623047 3945.11962890625 223.0485382080078 4268.62451171875 236.32180786132812 4107.93798828125 243.08901977539062 34697.2265625 251.41171264648438 3780.60009765625 252.7384796142578 4544.412109375 261.07177734375 8510.7509765625 263.58489990234375 6837.80078125 271.33447265625 7636.2109375 283.8630065917969 26177.330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676030 PEPMASS=309.061554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=JKGHDBJDBRBRNA-DUXPYHPUSA-N PUBMED=6368126.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676030 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676030 SCANS=391 85.5331802368164 16268.2822265625 88.06617736816406 3619.805908203125 88.06819152832031 3860.4287109375 88.0749740600586 7106.08837890625 88.08110809326172 6548.33935546875 88.08868408203125 9493.3017578125 88.10002136230469 11921.736328125 88.10498046875 11112.2529296875 88.11164093017578 14597.30078125 88.12578582763672 14528.4990234375 88.13192749023438 9594.185546875 88.14020538330078 10493.1953125 88.1471176147461 10928.6845703125 88.15448760986328 8146.275390625 88.16284942626953 4997.0888671875 88.17240142822266 5254.41748046875 88.18113708496094 7646.3291015625 88.18701934814453 4285.53515625 88.19596099853516 10006.35546875 88.20195007324219 6326.95849609375 88.22035217285156 6256.240234375 88.22603607177734 5599.02392578125 88.24446868896484 8222.1533203125 88.61494445800781 4467.703125 88.9927978515625 5624.28662109375 99.04545593261719 5486.99609375 99.07392120361328 4837.86328125 107.01827239990234 4265.056640625 117.4448013305664 3561.234130859375 123.0360336303711 7166.36962890625 123.04365539550781 6318.37060546875 123.05716705322266 13404.005859375 123.06798553466797 6028.22900390625 123.0791015625 10069.298828125 123.1011734008789 7921.5361328125 123.11258697509766 5207.94287109375 123.13093566894531 3516.3779296875 123.14640808105469 8623.498046875 123.17131042480469 4257.72705078125 123.1834945678711 5437.255859375 123.1959228515625 4573.7470703125 123.22447204589844 3641.52685546875 151.1711883544922 4568.4365234375 154.90155029296875 3699.16943359375 165.01760864257812 21956.330078125 166.4440460205078 3674.310302734375 178.32058715820312 4540.72265625 183.0157928466797 15047.5185546875 183.78512573242188 6385.8837890625 183.80569458007812 7821.40771484375 183.82688903808594 13277.869140625 183.8521270751953 14040.728515625 183.88613891601562 9160.7080078125 183.9438018798828 8726.9345703125 183.96377563476562 10083.8447265625 183.99142456054688 5991.5849609375 184.01649475097656 7395.5625 184.03890991210938 8752.3916015625 184.0611572265625 6099.05712890625 184.08738708496094 6460.2626953125 192.44143676757812 4685.1904296875 200.1804962158203 4248.1474609375 200.23367309570312 6963.3251953125 201.20065307617188 8201.33203125 214.4219512939453 5263.53173828125 221.0808868408203 140446.359375 221.48699951171875 3817.62548828125 263.58258056640625 8510.7021484375 265.0575256347656 44598.78125 271.373046875 9273.40234375 283.8621826171875 28153.0 283.9611511230469 4368.50537109375 284.83685302734375 4721.79345703125 288.83050537109375 4444.72314453125 303.828125 6679.30517578125 303.8916931152344 4809.724609375 303.9654541015625 3974.90283203125 304.04779052734375 4953.876953125 304.1449890136719 4099.9267578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676033 PEPMASS=167.03476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676033 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676033 SCANS=322 53.95106506347656 6304.20458984375 53.95924377441406 7236.85400390625 53.962242126464844 11349.2734375 53.96494674682617 4129.9130859375 53.9702262878418 12275.6318359375 53.97381591796875 29533.71484375 53.979164123535156 22972.568359375 53.9814338684082 13466.8642578125 53.98517608642578 28435.77734375 53.98700714111328 15987.4619140625 53.990570068359375 26362.58984375 53.993003845214844 9232.736328125 53.996368408203125 19517.109375 54.00048065185547 9577.958984375 54.00393295288086 16580.419921875 54.006202697753906 18116.90625 54.00839614868164 15886.2314453125 54.015480041503906 6774.03564453125 54.01970672607422 16488.4453125 54.02179718017578 5378.30419921875 54.02414321899414 9936.23046875 54.026180267333984 5090.36083984375 54.02988815307617 13260.7822265625 54.03367614746094 10509.3505859375 54.03597640991211 8251.587890625 54.040977478027344 16426.41796875 54.04524612426758 10849.603515625 54.04989242553711 7805.78515625 54.05241394042969 15088.3056640625 54.05635452270508 8468.359375 54.063907623291016 11056.4365234375 54.0681266784668 4052.49267578125 54.07278823852539 4550.95849609375 54.075592041015625 7237.72216796875 54.079898834228516 4564.16748046875 54.08673858642578 8410.5205078125 54.09911346435547 5010.73779296875 57.8763542175293 4756.47900390625 59.95218276977539 4184.23583984375 60.182430267333984 3682.541015625 69.30445861816406 6735.921875 69.31694030761719 6466.51904296875 69.32149505615234 13575.3701171875 69.32487487792969 15853.1669921875 69.32942962646484 9567.615234375 69.33789825439453 12434.4541015625 69.34132385253906 17505.9609375 69.34603118896484 13615.431640625 69.35425567626953 7697.1845703125 69.36031341552734 9058.806640625 69.36528778076172 11592.376953125 69.36812591552734 10168.3974609375 69.3714370727539 9374.5634765625 69.38075256347656 6781.68359375 69.38775634765625 7614.8759765625 69.39852905273438 9417.53515625 69.40205383300781 8354.232421875 69.40858459472656 3721.059326171875 69.41558837890625 7844.40771484375 69.41942596435547 5871.953125 69.4316635131836 4980.3388671875 69.43597412109375 6036.62451171875 70.86100769042969 4150.46826171875 85.3072280883789 5640.21484375 85.31402587890625 6465.58984375 85.3204116821289 14358.830078125 85.32798767089844 6822.72998046875 92.28345489501953 8068.55810546875 92.28909301757812 12120.248046875 92.2998046875 7440.87109375 92.3134765625 16025.341796875 92.32461547851562 6200.86865234375 92.3346939086914 5711.8193359375 92.34368896484375 6910.40234375 92.34888458251953 7796.31982421875 92.35555267333984 7334.21044921875 92.36614227294922 5016.10107421875 92.38819122314453 4894.23828125 92.3951416015625 7253.57861328125 92.40155792236328 6282.513671875 92.40873718261719 6508.6240234375 92.42144775390625 5954.02490234375 99.0453109741211 7905.62890625 105.73473358154297 4163.369140625 109.02971649169922 21651.20703125 122.03776550292969 10109.47265625 123.0020980834961 8670.8486328125 123.00548553466797 4593.9716796875 123.04520416259766 1730780.0 124.13752746582031 3685.079345703125 128.8848114013672 5185.75 128.9245147705078 11572.4912109375 128.94285583496094 5406.25 128.96621704101562 10413.8173828125 129.00106811523438 6852.16064453125 129.02703857421875 6029.8701171875 129.04660034179688 3948.366943359375 129.06056213378906 10399.443359375 131.01210021972656 4663.7373046875 137.0244598388672 18758.587890625 151.18634033203125 3794.239990234375 173.26272583007812 5064.84326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676034 PEPMASS=335.076752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676034 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676034 SCANS=328 82.89859771728516 3603.021728515625 83.7484359741211 3837.964599609375 85.3095932006836 4958.83642578125 85.32343292236328 12593.6259765625 85.3367691040039 6411.6875 88.98306274414062 4089.824951171875 92.28182983398438 5272.791015625 92.2872543334961 5075.53662109375 92.30796813964844 9116.5458984375 92.31342315673828 12743.875 92.32457733154297 8228.7685546875 92.3442611694336 6637.27783203125 92.36061096191406 8528.0791015625 92.37846374511719 8252.5068359375 92.3880386352539 7110.458984375 92.40435791015625 6030.0712890625 92.40946197509766 6275.80029296875 92.4267349243164 5313.88916015625 92.435791015625 6249.3681640625 92.45211029052734 5356.18896484375 99.04497528076172 5580.9501953125 99.6103515625 5100.732421875 103.4571533203125 3733.789306640625 108.02183532714844 73353.9296875 109.02977752685547 13318.8798828125 113.9840316772461 3902.4228515625 122.03733825683594 226532.671875 123.04521179199219 1364253.25 123.1786117553711 4743.134765625 128.92349243164062 9057.6220703125 128.93067932128906 8447.1748046875 128.94456481933594 8254.12109375 128.96768188476562 6267.1435546875 128.98765563964844 6610.70263671875 129.00526428222656 7044.01171875 129.01771545410156 7497.84716796875 129.03245544433594 7531.060546875 129.04425048828125 4662.14306640625 129.07557678222656 5188.40771484375 129.1174774169922 5488.15869140625 131.06192016601562 3990.5419921875 137.0242919921875 11480.2080078125 138.8729705810547 4579.9228515625 141.33692932128906 4925.439453125 146.75830078125 3573.316162109375 147.25914001464844 4478.8896484375 154.6281280517578 3705.99951171875 155.54635620117188 4226.666015625 166.40806579589844 6978.708984375 166.73794555664062 8651.09375 166.74398803710938 5707.86572265625 166.78363037109375 8820.556640625 166.822509765625 9177.6376953125 166.8286590576172 8552.81640625 166.8344268798828 5920.59228515625 166.85525512695312 12684.9091796875 166.85995483398438 7138.87158203125 166.86810302734375 12783.1689453125 166.87396240234375 9590.306640625 166.88108825683594 13179.6376953125 166.8871612548828 11258.37890625 166.89404296875 13833.9306640625 166.9004669189453 13207.0263671875 166.9066925048828 11876.9833984375 166.91368103027344 19381.447265625 166.91989135742188 15497.59375 166.92625427246094 14533.4013671875 166.9330291748047 17257.59375 166.939697265625 21025.166015625 166.94581604003906 18355.5703125 166.95266723632812 23186.623046875 166.95919799804688 25000.3828125 166.96539306640625 23906.228515625 166.9723663330078 32820.03125 166.97869873046875 31976.888671875 166.985107421875 32584.162109375 166.99160766601562 37499.70703125 166.9986114501953 50697.94140625 167.0038604736328 34763.3125 167.01153564453125 52238.53125 167.0347442626953 7249433.0 167.05633544921875 29215.048828125 167.06396484375 61299.71875 167.0685272216797 34485.8671875 167.0766143798828 41795.3984375 167.08322143554688 39801.51953125 167.0891571044922 28262.62109375 167.0960693359375 29010.83203125 167.1027069091797 27976.455078125 167.10903930664062 23892.169921875 167.11558532714844 21687.80859375 167.1223602294922 23051.7265625 167.12852478027344 18257.328125 167.13543701171875 20163.626953125 167.14170837402344 16361.2646484375 167.14837646484375 16000.08203125 167.15443420410156 12368.35546875 167.16171264648438 16831.06640625 167.16748046875 11271.8056640625 167.18109130859375 12874.4150390625 167.1873779296875 10944.111328125 167.1943359375 12317.21484375 167.2001190185547 8838.33203125 167.20755004882812 12835.896484375 167.21279907226562 7897.38134765625 167.22052001953125 10799.02734375 167.22625732421875 6156.64697265625 167.2340545654297 17823.18359375 167.25978088378906 9439.5947265625 167.27943420410156 8970.9921875 167.28488159179688 5208.263671875 167.6608123779297 5826.0029296875 168.03880310058594 26163.5703125 192.054931640625 6081.82666015625 192.57887268066406 11249.20703125 192.63523864746094 8672.8798828125 192.65811157226562 9056.681640625 192.6831512451172 7224.07421875 192.70252990722656 5156.9560546875 192.7104034423828 4667.0888671875 192.74533081054688 7704.236328125 192.76431274414062 8030.12255859375 192.78436279296875 5514.490234375 192.82608032226562 7614.638671875 192.84393310546875 6085.013671875 192.90463256835938 5069.623046875 197.85890197753906 3877.10107421875 199.41993713378906 7459.34619140625 200.2863311767578 8935.2666015625 209.8209686279297 3930.14453125 211.3501739501953 3757.584228515625 231.1563262939453 4326.484375 247.5291748046875 4641.1240234375 251.51805114746094 5187.23388671875 261.3080749511719 8137.96728515625 270.82501220703125 9535.4560546875 270.847412109375 4182.0283203125 282.1817932128906 4147.6513671875 283.8623046875 22022.697265625 303.1548767089844 4276.36474609375 315.37176513671875 3602.388671875 318.4731750488281 7090.2998046875 318.65142822265625 6923.20751953125 329.994873046875 4527.75390625 341.1902770996094 4496.861328125 341.2925109863281 15566.708984375 341.3976745605469 8419.833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676035 PEPMASS=357.058655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676035 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676035 SCANS=356 85.3173599243164 8707.8818359375 85.3226089477539 8455.037109375 88.63060760498047 6393.68310546875 90.46057891845703 4048.532958984375 91.92056274414062 3691.25732421875 92.27849578857422 8762.8154296875 92.28527069091797 9380.5087890625 92.28728485107422 9321.021484375 92.30458068847656 10584.333984375 92.31025695800781 7696.931640625 92.31559753417969 4652.0673828125 92.32369232177734 8085.8857421875 92.32965850830078 14984.0234375 92.36249542236328 6851.06640625 92.3746109008789 8435.3447265625 92.3893814086914 7742.83447265625 92.39952087402344 6836.95458984375 92.40361785888672 5288.02099609375 92.41522979736328 4322.00634765625 92.42535400390625 6005.3466796875 92.45063781738281 4459.95751953125 92.90821838378906 4143.74755859375 95.41712188720703 4271.765625 108.02144622802734 7375.80517578125 112.4924545288086 3896.848388671875 122.03724670410156 33663.26171875 123.0450439453125 121899.84375 128.43321228027344 4570.3740234375 128.88143920898438 5058.892578125 128.89158630371094 7114.02392578125 128.91505432128906 6734.5986328125 128.9251708984375 7524.986328125 128.93385314941406 9289.5830078125 128.94688415527344 7913.48681640625 128.95716857910156 6824.45166015625 128.9783935546875 7887.83740234375 129.02072143554688 6762.529296875 129.02919006347656 5971.15234375 136.7217254638672 3989.125 138.2054443359375 3543.43505859375 147.64491271972656 4080.244384765625 151.8729705810547 3927.328857421875 167.03463745117188 370179.40625 185.2032012939453 3767.029052734375 189.0164794921875 41999.234375 190.03225708007812 4922.9248046875 192.5073699951172 4202.13916015625 192.52352905273438 10275.412109375 192.54212951660156 7671.71044921875 192.57876586914062 6230.81005859375 192.5983428955078 11956.9794921875 192.62100219726562 10681.5927734375 192.6385040283203 7337.72998046875 192.67727661132812 11702.69140625 192.72186279296875 5959.56591796875 192.73268127441406 5308.94482421875 192.75628662109375 9645.4560546875 192.77572631835938 5434.30224609375 192.83731079101562 4987.68701171875 200.2833251953125 10312.6025390625 206.4576873779297 4460.6220703125 212.4071044921875 3906.173828125 232.5610809326172 3712.0771484375 261.2923278808594 5723.94189453125 270.62152099609375 4590.06201171875 270.7080993652344 5553.11962890625 273.61566162109375 4658.72021484375 281.5614013671875 3668.844482421875 283.4471130371094 4107.4423828125 283.8639221191406 15198.9453125 287.3854675292969 5480.884765625 293.5813293457031 4736.7587890625 318.241455078125 4644.55322265625 318.3631286621094 5364.3193359375 318.3970947265625 4298.80859375 318.5298767089844 4951.29638671875 339.0494689941406 38406.61328125 341.2505187988281 6304.52001953125 341.2908630371094 20234.572265625 341.3348693847656 5436.04150390625 349.0380554199219 4686.57373046875 353.53326416015625 6389.2119140625 353.5960998535156 5218.02685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676036 PEPMASS=167.034698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676036 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676036 SCANS=416 51.24045944213867 3828.929931640625 54.134578704833984 7297.689453125 54.13803482055664 5217.404296875 54.142269134521484 7410.896484375 54.14527893066406 11724.1552734375 54.14993667602539 11566.8623046875 54.15317153930664 17306.546875 54.15596389770508 17134.84765625 54.16285705566406 19931.447265625 54.16485595703125 21304.587890625 54.167049407958984 14624.4521484375 54.17001724243164 21275.248046875 54.17231369018555 4041.442626953125 54.17551040649414 20310.2421875 54.17877960205078 30277.908203125 54.18166732788086 15593.9521484375 54.18556594848633 15282.783203125 54.18867492675781 16830.787109375 54.19114685058594 16167.1494140625 54.19420623779297 17200.640625 54.20054626464844 17396.525390625 54.206138610839844 9323.767578125 54.21027374267578 8136.65576171875 54.2144889831543 22156.763671875 54.22080612182617 5464.46630859375 54.22597885131836 21032.232421875 54.229156494140625 5990.841796875 54.2326774597168 4562.4208984375 54.23757553100586 18018.0546875 54.24082565307617 5445.998046875 54.244503021240234 4770.67578125 54.2491455078125 12611.0341796875 54.252471923828125 3318.830078125 54.26059341430664 8229.84375 54.272377014160156 7525.51611328125 54.275596618652344 3876.405517578125 54.28411865234375 5191.7255859375 54.29574966430664 4852.70166015625 57.861236572265625 3985.615966796875 61.125267028808594 4076.479248046875 63.13987731933594 4644.85009765625 63.39944076538086 3624.17919921875 69.54576110839844 6135.828125 69.55010986328125 7801.62158203125 69.55430603027344 9048.787109375 69.56011199951172 7173.1005859375 69.56735229492188 12830.25390625 69.57151794433594 9948.0234375 69.57572174072266 10916.3310546875 69.58361053466797 13144.0009765625 69.58847045898438 15180.4599609375 69.59227752685547 6867.126953125 69.59654235839844 5795.7421875 69.6028060913086 15678.701171875 69.61054992675781 6605.12841796875 69.62299346923828 11644.583984375 69.6328353881836 5727.35888671875 69.64022064208984 12599.5537109375 69.65733337402344 12588.466796875 69.67398071289062 8423.0107421875 69.69075775146484 6277.0908203125 70.9656753540039 5718.08642578125 72.40577697753906 4117.48974609375 76.32064056396484 3801.87353515625 79.75682067871094 4113.64208984375 82.32793426513672 4016.390869140625 82.59020233154297 4072.7060546875 85.31427001953125 4738.26953125 85.32144165039062 12922.21875 85.32720184326172 5277.93896484375 88.62666320800781 3838.0439453125 92.5932388305664 6653.34814453125 92.60073852539062 4171.39208984375 92.61238098144531 8917.5166015625 92.6178207397461 8322.046875 92.62749481201172 11507.3701171875 92.63835906982422 11139.6279296875 92.64563751220703 9094.802734375 92.65003204345703 5315.603515625 92.658447265625 6303.4326171875 92.66677856445312 10144.953125 92.67919921875 5895.3291015625 92.69141387939453 5270.3701171875 92.69893646240234 7336.875 92.72483825683594 9877.7880859375 92.75084686279297 5267.21533203125 109.02909088134766 12250.115234375 117.02423095703125 4172.2421875 120.3762435913086 4803.416015625 123.04515075683594 1035730.5625 129.3470916748047 5276.6806640625 129.3618927001953 7420.14990234375 129.36831665039062 8261.78125 129.38356018066406 6858.1044921875 129.40953063964844 8286.734375 129.4264678955078 6172.857421875 129.44354248046875 8607.2998046875 129.4847412109375 6887.89208984375 137.0247039794922 6459.34423828125 152.66322326660156 4118.71826171875 155.0151824951172 3915.84619140625 157.22088623046875 4399.49560546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676037 PEPMASS=335.076599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676037 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676037 SCANS=322 85.31220245361328 11118.47265625 88.63076782226562 5303.30859375 92.54033660888672 4581.85302734375 92.55267333984375 8026.36328125 92.55894470214844 13417.4501953125 92.57093048095703 6492.49267578125 92.57817077636719 8179.7001953125 92.58487701416016 8098.83544921875 92.59172058105469 8000.34716796875 92.59613800048828 3975.86474609375 92.60208129882812 8974.6328125 92.6086654663086 10354.9384765625 92.61871337890625 6208.158203125 92.62188720703125 6982.1416015625 92.63574981689453 5595.21630859375 92.64281463623047 7075.38916015625 92.6473159790039 4807.619140625 92.65428924560547 7524.2509765625 92.66879272460938 6655.38525390625 92.68031311035156 7876.45068359375 92.68497467041016 5472.71044921875 92.69374084472656 7100.1689453125 92.70596313476562 4964.2314453125 92.71112060546875 5840.216796875 106.41431427001953 4648.06787109375 108.02163696289062 36977.5 118.45828247070312 4241.53662109375 122.03730010986328 117022.3984375 123.03145599365234 6076.34765625 123.03412628173828 4661.5849609375 123.04515838623047 720069.3125 129.27227783203125 6255.62353515625 129.2849578857422 5111.36279296875 129.29251098632812 3826.43017578125 129.3068084716797 8521.296875 129.32615661621094 7891.267578125 129.33563232421875 5199.08642578125 129.34523010253906 5382.71044921875 129.36016845703125 6637.56396484375 129.36834716796875 7747.62744140625 129.39109802246094 4032.468017578125 129.4546661376953 4539.16650390625 134.3159942626953 4288.9521484375 137.02410888671875 4840.18505859375 137.6509552001953 4899.95703125 138.35348510742188 4103.26904296875 147.41378784179688 4107.00830078125 154.4041748046875 3993.598876953125 162.16053771972656 4426.021484375 166.8877410888672 9524.6669921875 166.8931427001953 5475.85009765625 166.90737915039062 10289.3857421875 166.91232299804688 5736.3046875 166.92037963867188 9434.8486328125 166.9256591796875 6015.76220703125 166.933349609375 11383.2529296875 166.93875122070312 7245.53515625 166.9464569091797 14682.44921875 166.95213317871094 10064.638671875 166.95921325683594 12052.7099609375 166.96556091308594 13697.572265625 166.97210693359375 14694.3388671875 166.97866821289062 16819.6015625 166.98536682128906 21096.55859375 166.99168395996094 19719.15234375 166.9979705810547 19491.009765625 167.00482177734375 25464.890625 167.01141357421875 25054.650390625 167.03468322753906 4001408.75 167.05706787109375 17009.1796875 167.06338500976562 24756.814453125 167.07015991210938 27173.53515625 167.07652282714844 21995.91796875 167.08251953125 16227.3837890625 167.08984375 19483.599609375 167.0959014892578 14446.8203125 167.1027069091797 17190.80078125 167.108642578125 11241.8876953125 167.11605834960938 14003.5234375 167.1209716796875 7846.01513671875 167.12916564941406 14397.1298828125 167.134521484375 8012.83349609375 167.1483917236328 8358.2236328125 167.1544647216797 6042.3505859375 167.2075653076172 8012.7060546875 167.2142333984375 5010.34619140625 192.06689453125 8097.39990234375 193.06861877441406 4533.81787109375 193.11080932617188 8511.20703125 193.12448120117188 4506.91748046875 193.14913940429688 7319.9765625 193.16452026367188 6116.10009765625 193.18214416503906 11306.1728515625 193.2012481689453 9693.73046875 193.2607421875 11482.6025390625 193.33856201171875 8519.36328125 193.35243225097656 7538.6494140625 193.4187774658203 3586.817626953125 193.4306182861328 4558.79833984375 193.6698455810547 3619.9140625 199.41897583007812 7024.90283203125 200.2772674560547 6987.4658203125 206.4285888671875 3566.175048828125 206.44552612304688 5630.04541015625 220.43768310546875 3873.311279296875 228.70909118652344 3941.747314453125 231.96649169921875 4907.697265625 232.0749969482422 5207.9404296875 240.84300231933594 4339.0625 250.6231689453125 4219.361328125 261.2822265625 5723.4013671875 270.8404846191406 7916.9501953125 273.6084899902344 5426.91064453125 276.83612060546875 3911.388916015625 278.3521728515625 3955.708740234375 281.6772155761719 4564.91064453125 281.75701904296875 4834.0009765625 281.8180847167969 4009.748779296875 282.70654296875 3654.23583984375 283.86224365234375 13432.37109375 299.9384460449219 4348.03125 319.49169921875 5293.9677734375 319.6532287597656 5370.8330078125 327.0696105957031 4665.65771484375 341.2485046386719 24374.16015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676038 PEPMASS=357.058929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676038 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676038 SCANS=329 85.29493713378906 3987.73974609375 85.30184936523438 5179.6279296875 85.30786895751953 11722.203125 85.3232421875 5193.7470703125 87.04029846191406 3701.3466796875 92.55065155029297 4535.27685546875 92.5701904296875 10418.4423828125 92.57464599609375 9135.3134765625 92.5816650390625 7603.9208984375 92.59613037109375 8883.083984375 92.60350036621094 11918.71484375 92.6190185546875 10088.1962890625 92.62903594970703 5220.5302734375 92.64796447753906 6748.71337890625 92.65518188476562 7669.560546875 92.6651840209961 6024.1591796875 92.67019653320312 5569.59130859375 92.68113708496094 4650.658203125 92.68466186523438 5165.373046875 92.69010162353516 6967.77734375 92.69547271728516 5727.76171875 92.72936248779297 3694.616455078125 95.69084930419922 3461.100341796875 96.11280822753906 4193.45654296875 101.46166229248047 3735.134521484375 108.0221176147461 5732.0078125 114.69912719726562 3656.033447265625 114.72054290771484 3791.90771484375 118.56775665283203 3888.40478515625 122.03699493408203 27317.294921875 123.04515838623047 100073.8203125 128.14805603027344 3900.857421875 128.46151733398438 3875.176025390625 129.2374725341797 4488.72802734375 129.27841186523438 4104.7001953125 129.288818359375 4874.775390625 129.3003692626953 6711.552734375 129.32232666015625 9852.232421875 129.34014892578125 6249.86376953125 129.3634796142578 4969.75244140625 129.37710571289062 5523.85986328125 129.42678833007812 5230.20947265625 129.4349822998047 6511.8779296875 131.04673767089844 4384.525390625 131.7517852783203 4326.7734375 167.0346221923828 317829.09375 189.0168914794922 32250.85546875 192.0340576171875 7299.359375 193.1136474609375 6481.8740234375 193.13121032714844 8951.0244140625 193.15243530273438 9751.552734375 193.1756591796875 7003.47998046875 193.18521118164062 8736.65234375 193.2051544189453 10543.2666015625 193.22845458984375 7590.3203125 193.25086975097656 5171.384765625 193.29046630859375 10323.1533203125 193.34417724609375 6651.04638671875 193.36196899414062 8200.7587890625 193.37472534179688 6236.021484375 193.43846130371094 4429.81005859375 193.4519500732422 4886.12744140625 198.4339141845703 4549.6298828125 199.41162109375 7713.19775390625 200.27818298339844 8750.0673828125 206.43328857421875 5995.44775390625 231.75320434570312 3987.991455078125 261.27020263671875 5623.9365234375 270.79693603515625 11788.0341796875 281.52496337890625 3734.40478515625 281.779541015625 3960.987060546875 283.86273193359375 16156.2412109375 284.1563720703125 4546.53662109375 313.0746765136719 4996.60009765625 319.3169250488281 5951.90234375 319.4095458984375 6584.1787109375 319.53143310546875 6028.86669921875 319.69573974609375 3924.761474609375 339.0488586425781 37067.875 341.1786804199219 6310.505859375 341.2382507324219 32530.384765625 341.3480224609375 4421.91748046875 353.6916809082031 13944.6650390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676039 PEPMASS=167.03476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676039 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676039 SCANS=314 50.09855270385742 3210.73583984375 54.016387939453125 9251.6962890625 54.01898193359375 7794.171875 54.02273941040039 10129.3984375 54.027809143066406 19848.109375 54.03133773803711 17475.271484375 54.03288650512695 19050.828125 54.03997802734375 27308.78125 54.04397201538086 20516.744140625 54.04773712158203 14081.556640625 54.051578521728516 17177.857421875 54.054473876953125 20340.4609375 54.05779266357422 28326.416015625 54.060848236083984 22801.15234375 54.06359100341797 7658.87939453125 54.06636047363281 7791.96826171875 54.068721771240234 4420.03515625 54.072025299072266 5621.3466796875 54.07563400268555 9776.1337890625 54.080810546875 21286.873046875 54.08405685424805 11683.828125 54.08921813964844 14491.9677734375 54.09242248535156 14303.7392578125 54.09566879272461 5785.2958984375 54.100616455078125 18724.7890625 54.104286193847656 7684.11767578125 54.10844421386719 4139.70263671875 54.1121711730957 18310.755859375 54.11675262451172 4870.26708984375 54.1204948425293 4351.4150390625 54.12373352050781 13252.1767578125 54.135353088378906 10740.9169921875 54.14678192138672 7816.02685546875 56.455631256103516 3361.232177734375 57.771244049072266 3853.1435546875 61.02481460571289 3689.97509765625 62.94329833984375 3516.89599609375 68.99837493896484 6999.353515625 69.39347076416016 10686.978515625 69.39795684814453 14470.0791015625 69.40719604492188 11600.04296875 69.4090347290039 12960.4033203125 69.41360473632812 13011.26953125 69.41769409179688 9536.9033203125 69.42450714111328 13171.5712890625 69.4305191040039 15238.767578125 69.43302917480469 14427.6259765625 69.4373779296875 5866.0888671875 69.44144439697266 7101.916015625 69.44939422607422 10889.9130859375 69.46022033691406 4864.2529296875 69.46660614013672 15604.0302734375 69.47852325439453 8033.2705078125 69.4834976196289 5722.64501953125 69.49139404296875 7767.8544921875 69.49552154541016 8774.474609375 69.5015869140625 3774.869140625 69.51213073730469 8244.66015625 70.96546173095703 4890.81640625 71.0142822265625 12197.5283203125 81.03479766845703 11026.9716796875 83.01483154296875 6433.8076171875 83.05026245117188 10861.2880859375 83.32251739501953 3727.249267578125 85.0296401977539 22547.890625 85.3108139038086 11874.1064453125 89.38056945800781 3670.3515625 92.04830932617188 3882.095458984375 92.37686920166016 4916.10595703125 92.38475799560547 7477.37109375 92.40288543701172 8843.3466796875 92.41265869140625 7242.8046875 92.41634368896484 9477.0888671875 92.42835235595703 11392.7451171875 92.43425750732422 12573.0302734375 92.45114135742188 5994.23974609375 92.4606704711914 5046.92919921875 92.47010803222656 4312.3720703125 92.48956298828125 8442.78515625 92.49638366699219 7779.8994140625 92.52175903320312 6016.8623046875 92.5280990600586 4503.49365234375 93.03470611572266 25896.716796875 95.0136489868164 7434.98828125 97.02976989746094 6724.45263671875 99.04540252685547 54149.90234375 108.021728515625 24855.201171875 109.02967834472656 176034.078125 109.49060821533203 4327.21484375 111.00912475585938 5127.3447265625 113.024658203125 13902.4736328125 122.03742218017578 71034.9296875 122.49305725097656 3860.859375 122.49626922607422 6962.57373046875 122.6490478515625 15683.6376953125 122.87846374511719 15755.43359375 122.88233947753906 8356.98828125 122.89900970458984 17758.923828125 122.90289306640625 15669.716796875 122.91543579101562 18602.892578125 122.92351531982422 27469.673828125 122.9276351928711 19907.580078125 122.93602752685547 24022.30078125 122.94007873535156 18650.857421875 122.94425201416016 26240.943359375 122.94837951660156 18724.291015625 122.95243835449219 31147.962890625 122.95662689208984 23703.791015625 122.9606704711914 25935.70703125 122.96498107910156 29014.041015625 122.9688720703125 33428.625 122.97303009033203 34666.890625 122.97725677490234 29479.513671875 122.9813232421875 42730.40625 122.98543548583984 37480.07421875 122.98957824707031 39381.03515625 122.99362182617188 43407.6875 122.99788665771484 44710.7109375 123.0019302368164 61074.25390625 123.0060806274414 54135.76953125 123.01018524169922 56917.640625 123.01432800292969 79936.84375 123.01837158203125 67965.171875 123.02262878417969 83929.0859375 123.02674102783203 112847.6875 123.03054809570312 58494.0390625 123.03509521484375 43438.33203125 123.04521942138672 13200315.0 123.05973052978516 103672.8671875 123.0636215209961 68886.921875 123.06790924072266 86736.1015625 123.07209014892578 87232.984375 123.07621002197266 60466.44140625 123.08026123046875 69270.3828125 123.08448791503906 61026.015625 123.08858489990234 43415.55078125 123.09269714355469 53430.92578125 123.0968017578125 46215.80859375 123.10099792480469 42777.25390625 123.10511779785156 44370.55859375 123.10917663574219 27284.798828125 123.11331176757812 38472.96484375 123.117431640625 30667.310546875 123.1217041015625 31716.150390625 123.12564849853516 27594.96875 123.1340103149414 28278.201171875 123.13810729980469 20330.119140625 123.16297149658203 21985.4921875 123.16716003417969 13606.0380859375 123.17108154296875 23785.3203125 123.4366226196289 6155.13232421875 123.4437255859375 13656.626953125 123.9317855834961 3672.609130859375 123.93437194824219 3931.83837890625 127.04052734375 7366.3115234375 129.0438690185547 6136.34814453125 129.06002807617188 7279.74853515625 129.0684051513672 10050.2783203125 129.0883026123047 5102.01953125 129.1320037841797 7146.0830078125 129.1443328857422 6910.18701171875 129.1972198486328 4790.3466796875 129.24000549316406 3864.654541015625 137.02442932128906 131222.328125 139.02748107910156 5567.2373046875 157.21116638183594 5402.09033203125 172.14022827148438 4422.19384765625 172.99020385742188 4178.2373046875 173.32376098632812 6141.3857421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676040 PEPMASS=335.076904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676040 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676040 SCANS=317 83.3285903930664 3824.974853515625 85.29985809326172 4865.5546875 85.30620574951172 14700.1171875 85.32007598876953 4822.15966796875 92.37605285644531 5814.345703125 92.3824691772461 11089.6171875 92.39265441894531 4579.349609375 92.40070343017578 7413.6787109375 92.4084701538086 9317.6171875 92.4180908203125 5691.18359375 92.42134857177734 7258.01708984375 92.42774200439453 12532.0419921875 92.44960021972656 8884.619140625 92.46173095703125 8305.4072265625 92.47927856445312 8941.0556640625 92.49266815185547 5771.8115234375 92.50694274902344 7608.99755859375 92.53346252441406 6788.2509765625 95.10844421386719 4186.55517578125 108.02183532714844 70350.1015625 109.02970886230469 11120.103515625 113.71934509277344 3754.349853515625 122.0373764038086 237608.109375 122.31647491455078 3842.212890625 123.03111267089844 8704.28125 123.04524230957031 1418308.875 124.04920959472656 7315.01953125 129.05796813964844 8714.7216796875 129.0774383544922 7118.4404296875 129.12158203125 7520.8876953125 129.13006591796875 5239.72216796875 129.14381408691406 5820.02783203125 129.17868041992188 6332.5244140625 129.2218017578125 3783.441650390625 129.25082397460938 5006.583984375 137.02394104003906 9172.677734375 154.57008361816406 3744.790283203125 157.22079467773438 4098.228515625 166.71218872070312 8422.3466796875 166.77056884765625 7530.41796875 166.77645874023438 6087.08251953125 166.78323364257812 8632.9853515625 166.78871154785156 5671.88916015625 166.80288696289062 8462.4892578125 166.80853271484375 6212.73974609375 166.81602478027344 9374.7021484375 166.82232666015625 7853.9384765625 166.82806396484375 7076.66455078125 166.8356475830078 11054.5966796875 166.84112548828125 7704.56982421875 166.8485870361328 11323.091796875 166.85450744628906 8825.60546875 166.86782836914062 11400.392578125 166.87448120117188 12440.23046875 166.88072204589844 11267.21875 166.8873748779297 11973.7578125 166.89390563964844 13058.7587890625 166.90052795410156 14072.4150390625 166.9066162109375 12874.6923828125 166.91358947753906 17187.591796875 166.92019653320312 18448.556640625 166.92617797851562 15211.8564453125 166.93310546875 18200.623046875 166.93936157226562 18562.708984375 166.94618225097656 23445.658203125 166.95281982421875 25783.296875 166.95843505859375 19666.013671875 166.96578979492188 29861.26171875 166.9721221923828 30208.94140625 166.97882080078125 35436.9609375 166.98507690429688 34505.38671875 166.99179077148438 40631.07421875 166.99826049804688 44809.796875 167.00460815429688 44967.31640625 167.0113983154297 47854.34765625 167.03477478027344 7527125.5 167.05715942382812 37537.046875 167.0636444091797 53599.9375 167.06968688964844 41617.75 167.07655334472656 42304.0 167.08306884765625 37575.73046875 167.0894012451172 31467.20703125 167.0959014892578 27236.220703125 167.10267639160156 29095.64453125 167.10935974121094 28691.78515625 167.11509704589844 19592.005859375 167.12234497070312 23069.009765625 167.1287384033203 20451.39453125 167.1351776123047 18201.59375 167.14199829101562 18770.361328125 167.14796447753906 14607.990234375 167.15476989746094 14898.8203125 167.16171264648438 17796.322265625 167.16761779785156 13173.0654296875 167.17449951171875 13213.8876953125 167.18096923828125 12475.6337890625 167.18759155273438 12319.9853515625 167.1941375732422 11597.3525390625 167.20046997070312 9875.173828125 167.207275390625 9773.4326171875 167.21347045898438 9241.7646484375 167.22035217285156 11154.8740234375 167.2264862060547 9178.9072265625 167.23355102539062 10482.994140625 167.23959350585938 8327.51953125 167.25955200195312 9232.7041015625 167.26596069335938 7452.50537109375 167.27252197265625 8050.375 167.27821350097656 4970.3369140625 167.2863006591797 12079.4892578125 167.33839416503906 7739.36767578125 167.34385681152344 4312.12255859375 167.6616973876953 5852.82421875 168.0384521484375 62921.9140625 173.33380126953125 5621.12939453125 181.1865997314453 3793.920166015625 192.0600128173828 8958.62890625 192.74000549316406 5211.40576171875 192.77114868164062 12054.1875 192.81727600097656 5378.79248046875 192.85679626464844 12495.6650390625 192.88523864746094 7587.681640625 192.91571044921875 8599.4658203125 192.94813537597656 6130.53857421875 192.99468994140625 9994.263671875 193.0740203857422 4715.6640625 199.39895629882812 6977.58251953125 200.25888061523438 11342.458984375 206.4392547607422 5531.05126953125 213.99252319335938 4951.39990234375 261.27288818359375 6611.07958984375 270.8363342285156 12917.46875 279.0888366699219 4427.966796875 283.862060546875 17659.00390625 307.8482666015625 3406.80419921875 318.7978210449219 4459.392578125 318.85858154296875 5198.2978515625 341.2244567871094 26348.49609375 341.3314208984375 5009.701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676041 PEPMASS=167.035202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676041 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676041 SCANS=335 54.706886291503906 9054.875 54.709381103515625 19283.74609375 54.71294021606445 14434.62109375 54.71625518798828 17820.421875 54.71845245361328 20639.93359375 54.72117614746094 35361.41796875 54.724403381347656 22072.68359375 54.727413177490234 27268.52734375 54.72933578491211 19683.9921875 54.73291015625 32004.677734375 54.73877716064453 46881.55078125 54.74187088012695 17698.326171875 54.74342727661133 23698.9609375 54.74540710449219 18588.88671875 54.749183654785156 16729.4375 54.75160598754883 46514.66796875 54.754520416259766 23494.111328125 54.75823211669922 13200.2470703125 54.76057434082031 9416.7158203125 54.762420654296875 10368.287109375 54.76512908935547 14526.8935546875 54.76934814453125 23561.9921875 54.77631759643555 19921.517578125 54.778297424316406 21512.859375 54.781272888183594 21927.4296875 54.7837028503418 9290.89453125 54.78738784790039 17039.3671875 54.790367126464844 18374.43359375 54.79318618774414 10920.2705078125 54.795448303222656 13276.8056640625 54.797935485839844 21738.20703125 54.80320358276367 10544.4189453125 54.80723190307617 11943.189453125 54.8097038269043 17267.255859375 54.814544677734375 11016.6005859375 54.81914138793945 10999.4443359375 54.82151412963867 12162.501953125 54.83063507080078 7370.02587890625 54.8330078125 12110.748046875 54.84223175048828 7092.2080078125 62.86077880859375 6252.169921875 68.19824981689453 6093.8515625 68.99864196777344 12325.89453125 70.2677993774414 6708.90283203125 70.28050994873047 14399.380859375 70.28520202636719 17240.361328125 70.29135131835938 15024.8935546875 70.29829406738281 15853.7294921875 70.30037689208984 16780.314453125 70.30276489257812 19137.595703125 70.30640411376953 18803.412109375 70.30962371826172 21579.978515625 70.32445526123047 16663.419921875 70.33251190185547 15999.94921875 70.34368133544922 16129.7744140625 70.35050964355469 15588.033203125 70.36087036132812 17165.45703125 70.37185668945312 11998.3779296875 70.3775634765625 10968.810546875 70.38296508789062 9964.9482421875 70.39714813232422 7714.419921875 70.40711212158203 6962.80615234375 70.4176254272461 9303.396484375 70.96550750732422 8429.5166015625 71.01432800292969 11198.6279296875 73.94866943359375 6061.2978515625 80.96215057373047 6200.37548828125 81.0350341796875 12793.884765625 83.01416015625 11347.560546875 83.05024719238281 14836.03125 85.02999877929688 37699.9765625 85.28956604003906 16886.09765625 87.78201293945312 5739.39306640625 89.41146850585938 5911.84130859375 93.0352554321289 27509.2109375 93.56480407714844 9780.921875 93.56948852539062 7922.74755859375 93.58495330810547 10588.099609375 93.59049987792969 21158.890625 93.60317993164062 14013.9619140625 93.60763549804688 7781.3984375 93.6132583618164 12113.75390625 93.6385726928711 6701.53466796875 93.67269134521484 6645.4892578125 93.6825942993164 11439.474609375 93.70973205566406 11122.98046875 93.72447967529297 7161.60791015625 93.73713684082031 7162.04931640625 93.74937438964844 6435.615234375 97.02925109863281 8301.701171875 99.04564666748047 70906.4296875 108.02239227294922 45096.71875 109.02995300292969 238125.6875 113.02507781982422 11978.2041015625 116.2937240600586 7556.2998046875 122.03768157958984 137007.984375 122.65202331542969 24767.61328125 122.6559066772461 8069.21484375 122.8869400024414 34396.265625 122.89068603515625 17987.908203125 122.9034423828125 24328.927734375 122.90754699707031 41346.92578125 122.91132354736328 15775.0302734375 122.9156265258789 40179.3359375 122.91976928710938 32270.43359375 122.92378997802734 35010.79296875 122.92813110351562 31334.021484375 122.93217468261719 39141.01171875 122.936279296875 33965.1640625 122.9403076171875 42963.09375 122.96101379394531 56431.171875 122.96503448486328 45713.48828125 122.9734115600586 52795.0234375 122.97746276855469 60508.19921875 122.98165130615234 69268.390625 122.9856185913086 61566.9765625 122.98990631103516 72256.1171875 122.99398040771484 74626.78125 122.99812316894531 91799.6171875 123.00213623046875 90344.828125 123.00642395019531 102483.8515625 123.01042938232422 103749.3203125 123.01457977294922 126830.71875 123.018798828125 138250.09375 123.02281951904297 131653.578125 123.02701568603516 187526.34375 123.0309829711914 133712.890625 123.0455322265625 23099226.0 123.06002044677734 146483.046875 123.06412506103516 137380.015625 123.06818389892578 165334.328125 123.07230377197266 136581.234375 123.0765380859375 116915.3828125 123.08057403564453 122132.515625 123.08470153808594 97536.703125 123.08882904052734 91591.0 123.09303283691406 84182.015625 123.09709167480469 81392.5703125 123.1095199584961 60385.1640625 123.11357879638672 60434.859375 123.14673614501953 40530.0625 123.15074157714844 37796.2421875 123.16326904296875 34650.45703125 123.16722869873047 32900.03125 123.1798095703125 38197.5234375 123.18364715576172 20832.369140625 123.44097900390625 25238.271484375 127.04051208496094 9795.6962890625 130.67318725585938 7091.30029296875 130.70574951171875 11538.8662109375 130.71737670898438 15000.9033203125 130.73548889160156 9905.4169921875 130.74827575683594 12228.9521484375 130.78768920898438 10056.6435546875 130.80499267578125 14420.9228515625 130.8182373046875 8794.6513671875 130.84918212890625 10252.6884765625 130.86102294921875 7211.080078125 130.90426635742188 8788.0810546875 137.0247344970703 173911.453125 157.37994384765625 7093.70068359375 166.9922637939453 11730.7568359375 166.99822998046875 10331.1669921875 167.00531005859375 14292.42578125 167.0114288330078 11678.0048828125 167.0353240966797 2487905.0 167.0580291748047 14328.8974609375 167.0627899169922 10126.6474609375 167.07061767578125 16450.58984375 167.0769500732422 12041.4931640625 173.46676635742188 6833.888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676042 PEPMASS=335.077362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676042 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676042 SCANS=309 85.27610778808594 13406.189453125 85.281494140625 5547.82177734375 93.60830688476562 5526.099609375 93.62532043457031 4972.88720703125 93.62837982177734 6053.5703125 93.63436889648438 12011.7666015625 93.64197540283203 11068.71875 93.64781951904297 6458.34765625 93.65181732177734 6520.1787109375 93.66842651367188 4245.90771484375 93.67567443847656 6851.29345703125 93.68646240234375 8499.2236328125 93.70475006103516 8672.71484375 93.71383666992188 6571.42919921875 93.7314453125 4831.5703125 93.73540496826172 6464.8896484375 93.73975372314453 5474.5166015625 93.75865936279297 4495.064453125 93.79962921142578 3860.407958984375 96.14325714111328 3941.439697265625 96.15157318115234 4363.98681640625 99.0766830444336 4208.89990234375 108.02200317382812 71052.3828125 109.02999114990234 11652.1259765625 110.92276000976562 4282.30322265625 122.03765869140625 238327.6875 123.04548645019531 1438095.75 124.049072265625 17168.560546875 130.7536163330078 3506.902099609375 130.76544189453125 6404.60791015625 130.7746124267578 10475.2265625 130.7946319580078 7775.95556640625 130.81753540039062 5740.318359375 130.83824157714844 9003.2001953125 130.85418701171875 5021.771484375 130.88372802734375 7273.1240234375 130.89700317382812 5273.345703125 134.46315002441406 3565.7548828125 137.02511596679688 10609.7255859375 138.09719848632812 3806.412841796875 149.14700317382812 4518.8369140625 166.40829467773438 4827.26416015625 166.7450408935547 8410.7744140625 166.7708740234375 7874.07080078125 166.7765655517578 6526.29541015625 166.78370666503906 8444.216796875 166.79025268554688 10444.9052734375 166.7950439453125 5866.0009765625 166.83609008789062 13312.1748046875 166.84121704101562 7860.576171875 166.85556030273438 13044.6484375 166.86077880859375 8350.345703125 166.8751678466797 15506.1640625 166.88059997558594 11344.611328125 166.88795471191406 14936.71484375 166.8941192626953 12906.130859375 166.9009246826172 15907.9599609375 166.90724182128906 15746.5322265625 166.91392517089844 16618.169921875 166.92022705078125 17186.298828125 166.92691040039062 18974.3359375 166.93359375 21260.642578125 166.93948364257812 17509.33984375 166.9464569091797 23211.552734375 166.95327758789062 30295.314453125 166.95907592773438 23868.583984375 166.96624755859375 31879.548828125 166.97210693359375 26995.6875 166.9793243408203 40480.9375 166.98538208007812 37083.40625 166.9923095703125 47439.49609375 166.9984130859375 42986.2109375 167.0051727294922 54025.12109375 167.01168823242188 50473.01953125 167.03512573242188 8047645.0 167.05747985839844 38219.68359375 167.06361389160156 45372.41015625 167.0706329345703 56561.1953125 167.0766143798828 41087.64453125 167.08338928222656 39409.671875 167.08990478515625 35358.90625 167.0964813232422 33189.3125 167.1029510498047 29954.640625 167.10987854003906 32828.796875 167.11480712890625 18807.955078125 167.12269592285156 25421.298828125 167.1294403076172 26654.849609375 167.135009765625 17232.775390625 167.1423797607422 20518.01171875 167.14849853515625 16173.9716796875 167.15538024902344 17569.115234375 167.1616973876953 15727.0693359375 167.16839599609375 15995.982421875 167.17483520507812 15322.58984375 167.18150329589844 14299.841796875 167.18763732910156 11187.6689453125 167.1943359375 11004.212890625 167.20762634277344 12647.1015625 167.21401977539062 10800.9072265625 167.22756958007812 12809.802734375 167.2326202392578 7310.20263671875 167.24716186523438 11588.6845703125 167.2523956298828 7150.41064453125 167.2601776123047 11492.927734375 167.26593017578125 7693.84716796875 167.27978515625 8940.9404296875 167.28460693359375 5170.1591796875 167.31256103515625 7705.337890625 167.31808471679688 5694.19287109375 167.41744995117188 5124.24365234375 167.4226837158203 4266.8115234375 167.6626434326172 6485.08203125 168.0387725830078 74525.796875 190.92108154296875 3670.821533203125 190.9510040283203 4221.62158203125 190.9744415283203 4674.97314453125 190.99671936035156 6359.84619140625 191.03060913085938 8795.583984375 191.04627990722656 7188.95068359375 191.1136016845703 45822.80078125 191.16845703125 6333.767578125 191.18626403808594 8559.6953125 191.23977661132812 4210.556640625 191.26698303222656 3671.611328125 191.30955505371094 3731.757568359375 192.22508239746094 4288.888671875 195.33192443847656 9909.62890625 195.3518524169922 10796.166015625 195.38389587402344 6768.06201171875 195.40977478027344 6377.15380859375 195.43003845214844 9530.21484375 195.44769287109375 7284.24072265625 195.46685791015625 7293.21044921875 195.4797821044922 6615.3349609375 195.51365661621094 7235.462890625 195.53468322753906 9552.345703125 195.5558624267578 4212.78369140625 195.59475708007812 5789.7265625 195.6178436279297 5443.681640625 195.6328887939453 4142.74658203125 195.7106475830078 4865.8349609375 197.63650512695312 3890.13037109375 200.0751495361328 5513.0419921875 206.29672241210938 6480.8916015625 261.08990478515625 8077.31396484375 271.0658264160156 8678.2021484375 283.8636474609375 19302.193359375 292.0107727050781 3964.12548828125 309.7259826660156 4793.599609375 314.3343811035156 3736.66748046875 322.8735656738281 6682.61767578125 322.943359375 4470.14697265625 323.036376953125 5400.09716796875 340.9849548339844 6209.2294921875 341.02001953125 12113.1845703125 341.08563232421875 12505.830078125 341.1260070800781 20409.90625 END IONS BEGIN IONS TITLE=CCMSLIB00006676043 PEPMASS=357.060791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676043 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676043 SCANS=328 85.28152465820312 12595.7548828125 85.29507446289062 7389.42138671875 88.75330352783203 4026.876220703125 88.9216079711914 4976.29638671875 89.61434936523438 4035.231689453125 93.57276153564453 4708.6396484375 93.5934066772461 11890.6796875 93.59867095947266 12189.587890625 93.62080383300781 11848.4521484375 93.63089752197266 8236.775390625 93.64199829101562 9471.3115234375 93.64676666259766 6058.88623046875 93.65577697753906 7104.744140625 93.66564178466797 5416.7431640625 93.68476867675781 9859.8828125 93.69479370117188 5392.71337890625 93.6993408203125 4680.421875 93.71208953857422 6960.0849609375 93.72101593017578 5161.67822265625 99.44176483154297 3965.95947265625 107.0640640258789 4061.767822265625 108.0225601196289 7672.44287109375 111.4234619140625 3793.723876953125 122.03756713867188 33905.453125 123.0454330444336 125279.59375 127.05342102050781 3785.24560546875 130.71542358398438 6077.78662109375 130.7570037841797 14451.869140625 130.7760467529297 4674.49658203125 130.7879638671875 6563.15625 130.79486083984375 6388.42333984375 130.81719970703125 6506.17919921875 130.8624725341797 6114.056640625 130.872314453125 5990.994140625 130.90538024902344 4818.91455078125 132.44277954101562 3885.759765625 135.10614013671875 3469.446533203125 141.34579467773438 4050.571533203125 149.02870178222656 4465.615234375 167.03509521484375 393660.46875 189.0171356201172 49786.83984375 191.07232666015625 7280.2939453125 191.10476684570312 19116.875 191.11892700195312 18574.23828125 195.25596618652344 4661.05712890625 195.27838134765625 8062.640625 195.316162109375 10278.9541015625 195.3336639404297 6497.556640625 195.36920166015625 9612.2783203125 195.391357421875 4411.50830078125 195.43190002441406 7968.78662109375 195.4832000732422 4565.67138671875 195.50924682617188 10228.5400390625 195.58799743652344 7441.6953125 195.67018127441406 5044.041015625 200.0726318359375 9668.859375 206.29798889160156 4547.044921875 226.7782440185547 4681.9814453125 234.78970336914062 5452.1611328125 257.60595703125 4046.273193359375 261.0975036621094 8662.810546875 271.0634460449219 7749.5205078125 279.4321594238281 4186.5498046875 283.8638610839844 17822.3671875 289.02294921875 4204.5673828125 298.0846252441406 3980.407958984375 322.3835144042969 3866.457275390625 322.76519775390625 3389.761474609375 322.8653869628906 8079.6875 322.96295166015625 8792.9443359375 323.0731506347656 6254.5439453125 339.05029296875 51306.16015625 341.02532958984375 7736.24169921875 341.07244873046875 6027.23876953125 341.1258850097656 24723.55078125 341.23126220703125 8148.04296875 354.0444641113281 10510.705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676044 PEPMASS=167.035263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676044 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676044 SCANS=310 54.740333557128906 76150.2421875 54.74283981323242 98416.6953125 54.74581527709961 76139.1171875 54.751983642578125 257923.15625 54.754310607910156 261399.3125 54.757652282714844 164849.953125 54.76150894165039 82232.953125 54.76468276977539 460659.46875 54.770957946777344 79829.8671875 54.773433685302734 213694.875 54.7763786315918 311898.625 54.77943420410156 261425.078125 54.784706115722656 176674.40625 54.78638458251953 242340.453125 54.7894172668457 260617.875 54.79209899902344 204654.265625 54.79767990112305 113508.9765625 54.80299377441406 162972.828125 54.806114196777344 86588.1796875 54.81075668334961 102377.625 54.81600570678711 232231.625 54.8223762512207 111550.859375 54.827857971191406 236132.4375 54.83415985107422 97301.1796875 54.8396110534668 206362.6875 54.85129165649414 133177.46875 54.86308288574219 77232.921875 54.87468338012695 70023.7734375 56.32951736450195 48776.40234375 67.77931213378906 61352.046875 70.3228988647461 114699.453125 70.32789611816406 73778.3359375 70.33219909667969 89290.765625 70.33918762207031 238828.09375 70.34449768066406 101289.1015625 70.35066223144531 125727.546875 70.35558319091797 226448.625 70.36265563964844 106727.84375 70.36932373046875 154583.953125 70.37444305419922 134010.765625 70.3857192993164 67655.6875 70.39692687988281 98234.4609375 70.4051513671875 83229.4140625 70.41285705566406 144942.796875 70.42208099365234 83283.5546875 70.4256591796875 76900.4765625 70.43057250976562 118992.40625 70.4346694946289 84013.9296875 70.44651794433594 68420.234375 70.4828109741211 60290.53125 71.01409149169922 78844.5 79.53919219970703 47212.69140625 81.03491973876953 82271.9140625 84.55730438232422 63670.91796875 85.02983093261719 176177.40625 85.27862548828125 55484.62890625 85.28599548339844 48405.44140625 85.29190826416016 194543.671875 93.03470611572266 90814.3671875 93.61392974853516 78234.953125 93.62254333496094 70040.7578125 93.62931823730469 68740.3984375 93.64009094238281 120997.4921875 93.64788818359375 66301.140625 93.6574935913086 116948.59375 93.66609954833984 109578.2109375 93.67835235595703 64601.83984375 93.68465423583984 114206.328125 93.69378662109375 66235.9375 93.73059844970703 93762.3359375 93.75234985351562 77722.1484375 93.7574462890625 82680.921875 93.77271270751953 65511.87890625 93.78285217285156 79041.15625 93.83805084228516 52236.7421875 99.04557037353516 293334.96875 106.89623260498047 52024.39453125 108.02213287353516 123602.03125 109.02991485595703 1013558.375 112.66331481933594 62406.1796875 122.03742218017578 463473.1875 122.6489028930664 90885.5078125 122.88700103759766 147788.609375 122.89107513427734 63154.45703125 122.89484405517578 132125.0625 122.9693603515625 211724.25 122.97332763671875 266638.625 122.97754669189453 309800.75 122.98163604736328 173770.21875 122.98564147949219 347217.34375 123.0106201171875 435830.90625 123.01455688476562 625138.75 123.01869201660156 505727.75 123.02281951904297 701699.8125 123.02700805664062 605879.625 123.03116607666016 693706.75 123.03533172607422 553287.25 123.04545593261719 101458904.0 123.05642700195312 285878.8125 123.05976867675781 541455.5 123.0640640258789 751213.0 123.11375427246094 249503.625 123.11775207519531 240607.671875 123.12178802490234 223882.578125 123.2085189819336 150382.0 130.77210998535156 80823.4296875 130.78343200683594 75696.5546875 130.8062744140625 112972.7265625 130.82008361816406 121153.2734375 130.84762573242188 94030.546875 130.8801727294922 111167.40625 130.8944549560547 74554.484375 130.90625 79109.0390625 130.92384338378906 72714.6484375 130.96673583984375 63119.58984375 131.20484924316406 61392.4609375 137.0247039794922 671541.0625 149.27365112304688 61395.41015625 155.48348999023438 55625.53125 END IONS BEGIN IONS TITLE=CCMSLIB00006676045 PEPMASS=335.077423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676045 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676045 SCANS=308 81.361572265625 4731.5302734375 81.7376480102539 4044.958984375 84.51618194580078 4185.49951171875 85.2864761352539 6257.56298828125 85.29218292236328 11290.205078125 93.62602996826172 6016.44091796875 93.63074493408203 11381.8076171875 93.63932800292969 8244.958984375 93.64750671386719 6264.18212890625 93.6517333984375 5532.75 93.65792083740234 9354.2998046875 93.66438293457031 6319.15576171875 93.68242645263672 9007.755859375 93.69422149658203 8552.8154296875 93.70262145996094 6890.35791015625 93.71118927001953 6351.17822265625 93.72196197509766 7700.72119140625 93.7492904663086 6304.705078125 93.7684326171875 4817.64599609375 93.77888488769531 5565.50732421875 93.80271911621094 4338.75634765625 103.03030395507812 4032.31201171875 106.69644165039062 3963.74853515625 108.02201080322266 77458.5234375 108.57251739501953 4251.970703125 109.02970886230469 15052.53515625 115.92854309082031 4094.995361328125 122.03761291503906 227746.109375 123.04546356201172 1501677.375 124.04859161376953 23269.2734375 130.77244567871094 6791.947265625 130.78384399414062 7972.9541015625 130.7940673828125 5240.15087890625 130.8040771484375 4159.40283203125 130.81597900390625 7614.3701171875 130.8417205810547 6311.10888671875 130.84877014160156 4580.40234375 130.86114501953125 5435.55126953125 130.87860107421875 4715.5439453125 130.9122314453125 6987.61865234375 130.97393798828125 4710.10546875 137.0240936279297 5366.796875 138.09825134277344 3885.29052734375 166.77735900878906 8404.8623046875 166.78311157226562 6373.29150390625 166.79696655273438 11005.541015625 166.8022003173828 6562.52099609375 166.8226776123047 10130.6953125 166.8290557861328 8757.1533203125 166.8357696533203 10888.43359375 166.84259033203125 16102.4052734375 166.86190795898438 13529.9462890625 166.8681640625 12785.3310546875 166.874755859375 12132.294921875 166.88070678710938 10075.7578125 166.88800048828125 17033.1640625 166.89447021484375 16363.611328125 166.90032958984375 13577.453125 166.9075469970703 18666.76171875 166.91371154785156 16336.80078125 166.92041015625 18808.943359375 166.92674255371094 18229.970703125 166.93344116210938 21728.71484375 166.94017028808594 25640.220703125 166.94606018066406 20405.109375 166.95289611816406 24583.359375 166.95973205566406 31916.962890625 166.96580505371094 28091.908203125 166.97244262695312 32585.353515625 166.97927856445312 42410.1328125 166.98550415039062 39310.08984375 166.99212646484375 42660.60546875 166.99847412109375 47573.5078125 167.0052947998047 58768.62109375 167.01158142089844 50505.24609375 167.03509521484375 8402451.0 167.05699157714844 41217.6640625 167.06387329101562 52328.265625 167.07046508789062 57721.23828125 167.0767822265625 46586.68359375 167.08351135253906 43041.63671875 167.0892791748047 29154.470703125 167.09677124023438 43701.15234375 167.1028289794922 30009.853515625 167.109130859375 23870.16015625 167.11622619628906 29953.923828125 167.12274169921875 26652.212890625 167.12860107421875 18885.654296875 167.13584899902344 23569.78125 167.1421356201172 20032.875 167.1487274169922 18634.931640625 167.15512084960938 16553.41796875 167.16192626953125 17624.85546875 167.1683349609375 16925.513671875 167.1749725341797 16563.37890625 167.1808624267578 12444.8857421875 167.18820190429688 15970.900390625 167.19418334960938 11944.10546875 167.20114135742188 13281.4365234375 167.20762634277344 12761.7021484375 167.2138214111328 11040.6875 167.2207794189453 11339.990234375 167.22682189941406 9560.50390625 167.2338409423828 11567.201171875 167.2401885986328 9592.9072265625 167.25372314453125 12855.6328125 167.259033203125 7188.95166015625 167.27322387695312 9588.9833984375 167.27853393554688 5876.64306640625 168.03851318359375 133771.71875 190.94683837890625 4923.6123046875 190.9725799560547 5512.4755859375 190.9930419921875 4631.5107421875 191.02613830566406 7090.04150390625 191.0353546142578 6852.974609375 191.1121063232422 43740.52734375 191.17701721191406 8098.35009765625 191.2383270263672 3278.50439453125 191.25289916992188 4768.19921875 191.2647247314453 4421.6826171875 195.31686401367188 5032.19189453125 195.3414764404297 6684.74755859375 195.36630249023438 7960.82470703125 195.3969268798828 10214.3681640625 195.4202117919922 6099.1455078125 195.44970703125 8846.7119140625 195.46682739257812 7096.69970703125 195.5160675048828 9992.3857421875 195.5984344482422 10892.8828125 195.6773681640625 4058.25927734375 195.7358856201172 4010.078369140625 199.24342346191406 5796.267578125 200.07192993164062 7410.94775390625 206.2935333251953 4698.45068359375 216.5982208251953 4765.27001953125 248.95516967773438 3844.947021484375 261.0853576660156 6988.05908203125 271.0387268066406 8047.31591796875 271.0860900878906 5267.45654296875 273.61187744140625 7766.0830078125 281.56622314453125 4078.494140625 281.7303466796875 4990.3193359375 283.86383056640625 17434.70703125 322.9066162109375 4056.67529296875 323.0184326171875 4175.5185546875 323.12884521484375 4811.9580078125 338.7176818847656 4320.55908203125 341.0199279785156 11051.587890625 341.09918212890625 6153.7607421875 341.1506042480469 16578.970703125 341.1884460449219 20622.208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676046 PEPMASS=357.05896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676046 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676046 SCANS=323 85.2891616821289 14254.5146484375 93.60166931152344 3690.03173828125 93.60834503173828 9541.57421875 93.61444854736328 5674.26220703125 93.62203216552734 3326.994384765625 93.62767028808594 10782.0048828125 93.63982391357422 11277.3779296875 93.65379333496094 10484.548828125 93.66323852539062 5374.37646484375 93.6680908203125 6018.38916015625 93.673095703125 4378.05810546875 93.68059539794922 8088.96044921875 93.69361114501953 8465.2578125 93.7010498046875 5264.15771484375 93.70525360107422 3633.00830078125 93.72576904296875 9544.841796875 93.73999786376953 3799.391845703125 93.75188446044922 8037.17626953125 93.778076171875 6500.02197265625 96.08535766601562 3971.735107421875 100.98796844482422 3894.35302734375 102.6684799194336 3753.748779296875 108.02220916748047 5344.0546875 122.03759765625 27850.21875 123.04541015625 103231.4921875 130.74806213378906 5875.4384765625 130.7572784423828 5852.38916015625 130.77810668945312 6826.32080078125 130.8023681640625 5055.87744140625 130.8110809326172 5869.17236328125 130.8231658935547 11624.966796875 130.8437042236328 10123.359375 130.87852478027344 8426.2890625 130.9190673828125 7605.09619140625 143.29847717285156 4241.04541015625 167.03512573242188 339335.46875 167.09889221191406 5541.01123046875 189.01686096191406 37637.85546875 191.0852813720703 12854.7314453125 191.10935974121094 18419.05859375 191.15896606445312 4232.509765625 195.28982543945312 3757.76220703125 195.30259704589844 5970.9873046875 195.3237762451172 8947.2392578125 195.35951232910156 5833.8642578125 195.40219116210938 11178.4970703125 195.42318725585938 7375.74267578125 195.46340942382812 7772.08642578125 195.48294067382812 4651.185546875 195.50271606445312 7274.17041015625 195.52503967285156 4794.60205078125 195.5782012939453 5135.20068359375 195.5903778076172 5004.45947265625 195.60379028320312 4529.216796875 200.0727996826172 8220.7197265625 206.29843139648438 6604.17333984375 218.8595428466797 4064.969970703125 246.3076171875 4832.650390625 261.0963439941406 7355.43798828125 275.5036926269531 4409.3251953125 281.4688720703125 5680.20263671875 283.8641662597656 16283.4345703125 307.59002685546875 4026.099365234375 322.99664306640625 7548.5244140625 333.25323486328125 4253.181640625 339.05029296875 37558.96875 341.0229187011719 11780.2607421875 341.15557861328125 24656.357421875 349.2127380371094 5730.1474609375 353.8665466308594 5511.35546875 354.0807800292969 8196.8642578125 354.13201904296875 4916.921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676047 PEPMASS=167.035202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676047 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676047 SCANS=331 54.047325134277344 35179.0078125 54.740394592285156 75878.1875 54.7433967590332 154204.265625 54.746185302734375 115783.296875 54.748985290527344 123922.40625 54.75507736206055 294580.15625 54.758174896240234 191712.84375 54.761322021484375 238435.21875 54.76397705078125 136780.78125 54.76626968383789 219456.671875 54.769718170166016 211521.90625 54.7727165222168 68738.078125 54.775733947753906 128619.921875 54.77873611450195 139819.265625 54.78126907348633 246013.75 54.78474426269531 150935.78125 54.78676223754883 140449.546875 54.789306640625 98859.734375 54.791526794433594 148746.296875 54.794734954833984 105430.71875 54.799560546875 113216.8828125 54.802738189697266 117939.1875 54.80820846557617 151346.234375 54.8123664855957 56732.53125 54.813697814941406 52392.70703125 54.81639099121094 89547.6875 54.82056427001953 133372.203125 54.82478332519531 105533.734375 54.82769012451172 120406.5078125 54.83273696899414 80781.1875 54.836448669433594 74035.25 54.83944320678711 102342.921875 54.8450813293457 66052.8125 54.85110092163086 79233.5 54.85835647583008 40407.640625 54.860042572021484 60495.2734375 54.8631591796875 52863.96484375 54.87461853027344 63337.34765625 60.871402740478516 47458.0078125 64.11418151855469 38735.84375 68.08409118652344 44475.99609375 68.998046875 44218.8828125 70.31202697753906 61613.28515625 70.31610870361328 71028.6953125 70.31997680664062 49353.2421875 70.32461547851562 106429.390625 70.3295669555664 167849.71875 70.33378601074219 119988.9296875 70.33773803710938 142874.046875 70.34127044677734 99047.1484375 70.34657287597656 155913.046875 70.35504913330078 126700.5546875 70.35936737060547 71590.75 70.36358642578125 132357.71875 70.37187957763672 115674.78125 70.37757110595703 70548.96875 70.3851547241211 90468.3984375 70.39012145996094 80634.40625 70.40292358398438 117996.078125 70.408935546875 53848.109375 70.41981506347656 79814.6796875 70.42185974121094 75234.8671875 70.42642211914062 60205.45703125 70.43487548828125 50066.21484375 70.43717956542969 45598.9375 70.4478530883789 58653.36328125 70.965576171875 43414.69921875 75.59034729003906 45707.140625 79.59149932861328 37812.84765625 83.05106353759766 57498.6328125 84.55540466308594 40788.86328125 84.57461547851562 40533.10546875 85.03002166748047 79101.40625 85.26872253417969 51834.1640625 85.28211212158203 139818.5 89.1843032836914 42694.32421875 93.03545379638672 81193.265625 93.61205291748047 54722.30078125 93.6261215209961 72434.359375 93.63265228271484 51864.3984375 93.63873291015625 126433.9375 93.6507339477539 73158.6953125 93.6578140258789 57426.421875 93.66587829589844 126099.484375 93.67301177978516 52788.46875 93.68016052246094 95681.578125 93.6906509399414 111001.171875 93.7106704711914 56427.203125 93.71916198730469 77964.078125 93.73707580566406 74529.5625 93.74382019042969 44424.03125 93.76509857177734 83795.0 93.79153442382812 44565.25 97.45162200927734 46370.38671875 97.46073150634766 48176.58203125 99.00360107421875 39071.44140625 99.0455093383789 217884.703125 108.02226257324219 103063.921875 109.0298843383789 673406.375 112.60234832763672 41857.7109375 113.02486419677734 90947.9140625 122.03762817382812 276414.625 122.91180419921875 83689.59375 122.91572570800781 87527.421875 122.91960144042969 101623.5234375 122.98170471191406 218672.515625 122.98560333251953 140333.75 123.01874542236328 375518.34375 123.0229263305664 513721.28125 123.0268783569336 342208.96875 123.03101348876953 424289.0625 123.04549407958984 66730212.0 123.05998992919922 300300.71875 123.0641098022461 554492.625 123.06810760498047 366516.3125 123.0971908569336 229060.015625 123.10121154785156 168795.703125 123.15913391113281 126762.703125 123.16297149658203 65816.53125 123.1760482788086 48713.83984375 123.17967224121094 124229.2109375 123.44112396240234 67943.15625 130.77256774902344 66230.2578125 130.7859344482422 71091.078125 130.80715942382812 106246.3203125 130.82057189941406 56371.83203125 130.83114624023438 61581.171875 130.8617706298828 53355.4921875 130.89108276367188 51199.59375 130.93576049804688 53586.390625 135.65806579589844 49370.84375 137.0248565673828 417755.375 146.70010375976562 40109.82421875 167.0251007080078 53801.75390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676048 PEPMASS=335.077637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676048 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676048 SCANS=315 82.0941390991211 4456.55419921875 85.30326080322266 8676.642578125 88.55035400390625 5941.1357421875 93.66492462158203 6063.92822265625 93.67364501953125 6069.34326171875 93.67935180664062 7678.90771484375 93.68502807617188 8445.13671875 93.6914291381836 10130.7509765625 93.69824981689453 12150.9130859375 93.72733306884766 5509.4462890625 93.7381362915039 5289.65478515625 93.74260711669922 4752.1943359375 93.74652862548828 5105.34521484375 93.76636505126953 6525.57470703125 93.79206848144531 6830.42529296875 108.02197265625 90562.3828125 109.02998352050781 13585.9091796875 121.9410629272461 3344.434814453125 122.03763580322266 272768.40625 123.00291442871094 4725.2822265625 123.00618743896484 8756.3232421875 123.03137969970703 12516.2470703125 123.03558349609375 11647.4609375 123.0455093383789 1668323.25 123.07259368896484 7525.3125 123.07633209228516 9421.705078125 124.04866027832031 59353.54296875 130.83885192871094 6239.43896484375 130.85263061523438 7913.25 130.86221313476562 7340.64306640625 130.88075256347656 6449.31787109375 130.89382934570312 6854.2890625 130.90036010742188 4293.25927734375 130.93365478515625 8068.86181640625 130.9468536376953 4274.00390625 131.01608276367188 3562.818115234375 137.02427673339844 9856.2470703125 140.3651580810547 3943.38330078125 141.4134979248047 4586.21875 166.4128875732422 9852.8193359375 166.75119018554688 8082.72119140625 166.75729370117188 6149.0341796875 166.76425170898438 11668.1923828125 166.76954650878906 6469.98388671875 166.783935546875 11159.4755859375 166.78976440429688 8111.1728515625 166.7965850830078 9214.2255859375 166.80276489257812 7738.98095703125 166.816162109375 10208.4921875 166.82281494140625 11185.33984375 166.82879638671875 10767.4306640625 166.83587646484375 12671.7412109375 166.84193420410156 10422.92578125 166.84881591796875 11916.94140625 166.8548126220703 10434.1796875 166.86181640625 13908.3251953125 166.8683624267578 15040.453125 166.87474060058594 14113.994140625 166.8810272216797 13013.4033203125 166.88800048828125 16762.9921875 166.89370727539062 12872.107421875 166.90115356445312 20824.15625 166.9071502685547 16646.396484375 166.91390991210938 20892.697265625 166.92030334472656 19188.13671875 166.9266357421875 18670.240234375 166.9336395263672 26422.62109375 166.94003295898438 25919.3671875 166.9459686279297 22331.259765625 166.95330810546875 33440.6796875 166.95912170410156 26594.888671875 166.9661407470703 34157.33203125 166.97254943847656 37825.6484375 166.97894287109375 37514.046875 166.98568725585938 44944.20703125 166.9921417236328 53493.51171875 166.99859619140625 53649.7109375 167.00509643554688 58699.8515625 167.011962890625 62552.0078125 167.0351104736328 9107372.0 167.057373046875 41301.3828125 167.06382751464844 54648.015625 167.07041931152344 58657.02734375 167.07672119140625 47115.578125 167.08334350585938 46043.171875 167.09019470214844 48547.1953125 167.09609985351562 33387.609375 167.10284423828125 30732.91796875 167.10972595214844 34855.8671875 167.1157989501953 26372.572265625 167.12271118164062 28358.599609375 167.1290740966797 24043.77734375 167.1354522705078 21575.798828125 167.1423797607422 24569.537109375 167.148681640625 20274.15625 167.15524291992188 19048.63671875 167.16168212890625 17246.669921875 167.168212890625 16381.2490234375 167.175048828125 18392.552734375 167.1810760498047 14183.810546875 167.18821716308594 17591.826171875 167.1942901611328 13730.6640625 167.20082092285156 12089.5771484375 167.20761108398438 13135.115234375 167.2139892578125 12885.83203125 167.2207489013672 13218.2705078125 167.22705078125 10928.0546875 167.23361206054688 10957.2119140625 167.24693298339844 11305.666015625 167.2530517578125 9531.1181640625 167.26683044433594 12475.2900390625 167.2712860107422 6711.03466796875 167.29942321777344 8822.125 167.3055419921875 8430.6435546875 167.31214904785156 9744.15625 167.3183135986328 7087.50146484375 168.0385284423828 322394.15625 185.54368591308594 3604.932373046875 192.20082092285156 4218.720703125 192.22317504882812 4898.63525390625 193.87071228027344 3798.373046875 195.46163940429688 9303.201171875 195.50648498535156 12822.4736328125 195.5287628173828 12323.3017578125 195.578125 5645.306640625 195.59906005859375 8405.5205078125 195.61575317382812 5796.8232421875 195.67640686035156 6809.9873046875 195.75631713867188 4522.7861328125 195.8761444091797 4197.02490234375 196.498779296875 3653.642822265625 199.2388153076172 6742.76806640625 200.05921936035156 7995.455078125 203.2664337158203 4169.72607421875 206.28695678710938 5956.35595703125 235.400634765625 4715.2861328125 261.0815734863281 7050.79443359375 265.419189453125 4486.099609375 271.05902099609375 6774.794921875 271.1033935546875 5415.23681640625 283.86334228515625 19880.59765625 290.6517028808594 4335.70654296875 323.05877685546875 6294.37890625 323.2168884277344 6610.35693359375 323.359130859375 4492.50927734375 323.38818359375 4111.7783203125 341.00311279296875 11958.314453125 341.2106628417969 24529.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676049 PEPMASS=357.060059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_25Dihydroxy_phenyl_acetic_acid_homogenistic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=25Dihydroxy_phenyl_acetic_acid_homogenistic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676049 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676049 SCANS=320 85.22314453125 4966.724609375 85.29067993164062 14675.630859375 88.91575622558594 4782.794921875 92.14105987548828 4946.7958984375 92.41092681884766 3899.545654296875 93.61251068115234 5527.4482421875 93.62029266357422 4294.29833984375 93.62954711914062 6189.8232421875 93.63579559326172 8140.4921875 93.64229583740234 9520.943359375 93.65119171142578 6393.19091796875 93.65824890136719 6860.6083984375 93.66243743896484 6710.91015625 93.67711639404297 5377.30224609375 93.68148040771484 5851.0361328125 93.68516540527344 9012.4892578125 93.6950912475586 8004.2568359375 93.712158203125 6613.09814453125 93.7220687866211 6696.6435546875 93.73889923095703 7576.1103515625 93.74459075927734 5104.0576171875 93.74960327148438 4385.0517578125 93.77204132080078 5804.2177734375 108.022705078125 4546.7275390625 109.7937240600586 3998.76416015625 111.0376968383789 4259.12646484375 114.45325469970703 4356.3544921875 121.7532730102539 3400.289794921875 122.03715515136719 35493.96875 123.04553985595703 95358.875 127.0643310546875 3939.802978515625 130.7562713623047 5108.029296875 130.76513671875 6293.8984375 130.77618408203125 4777.4482421875 130.79238891601562 6881.19775390625 130.81040954589844 9118.5263671875 130.83424377441406 7592.2294921875 130.85012817382812 8573.9736328125 130.8659210205078 4824.36376953125 130.89515686035156 7835.33544921875 130.9149169921875 4427.58447265625 130.93910217285156 5391.05029296875 130.95037841796875 4445.70068359375 134.45669555664062 4362.2978515625 166.84878540039062 4315.51904296875 167.03500366210938 350367.4375 167.1054229736328 6638.32177734375 171.1104278564453 4485.57958984375 189.0171661376953 32111.146484375 191.03289794921875 5665.1904296875 191.0670623779297 4015.63037109375 191.10438537597656 17737.251953125 191.1194305419922 17377.55859375 191.13333129882812 13539.046875 191.14747619628906 7359.93017578125 192.27984619140625 6568.66748046875 195.35678100585938 10242.4423828125 195.3968505859375 7243.6025390625 195.43478393554688 10376.4267578125 195.48435974121094 3607.096923828125 195.50013732910156 8118.00537109375 195.5304718017578 9058.7509765625 195.5511932373047 4874.48388671875 195.58370971679688 9884.833984375 195.6117706298828 7678.333984375 199.18817138671875 4777.96630859375 199.23619079589844 7023.30810546875 200.05978393554688 10648.392578125 215.13568115234375 4511.009765625 252.5384979248047 4514.09375 261.0976257324219 6079.267578125 271.1365051269531 5704.796875 280.7001647949219 4576.02001953125 283.8617858886719 20700.6796875 313.0614318847656 5074.6845703125 322.8669738769531 6534.37109375 323.04815673828125 5729.513671875 323.10125732421875 6181.03466796875 323.25811767578125 5878.02197265625 339.04931640625 39705.98046875 341.0210266113281 8131.94873046875 341.10552978515625 6658.556640625 341.162841796875 28072.044921875 354.066162109375 3804.615478515625 354.08758544921875 3951.3330078125 354.1297607421875 11577.6357421875 358.5105285644531 4163.208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676050 PEPMASS=111.008774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2furoic_acid_plasma_neg_rep1_190823014349.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2furoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676050 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676050 SCANS=396 54.601680755615234 11776.2763671875 54.60472106933594 11298.8271484375 54.610530853271484 19346.755859375 54.61351013183594 27767.328125 54.61629867553711 27810.2421875 54.61845397949219 9508.904296875 54.6229133605957 24179.390625 54.62664031982422 26410.31640625 54.631019592285156 10288.1982421875 54.63470458984375 20319.005859375 54.63853073120117 25146.75 54.64497375488281 33650.78515625 54.64775466918945 10544.3779296875 54.65018081665039 17270.421875 54.65269470214844 10276.884765625 54.654869079589844 5883.1962890625 54.659297943115234 16967.455078125 54.66427230834961 20817.9921875 54.66852569580078 11412.279296875 54.6713981628418 19354.30078125 54.67394256591797 15485.759765625 54.67576599121094 14454.79296875 54.68051528930664 10638.177734375 54.68517303466797 13869.3232421875 54.6902961730957 5118.54541015625 54.69249725341797 11251.7001953125 54.69660186767578 15391.8369140625 54.7042350769043 9966.3720703125 54.708091735839844 13528.9853515625 54.71359634399414 6048.28564453125 54.716156005859375 8828.544921875 54.72015380859375 12219.443359375 54.7282600402832 4455.3134765625 54.73213195800781 5926.85693359375 54.739261627197266 5001.9326171875 58.239688873291016 4668.11376953125 65.58519744873047 4293.72509765625 67.01920318603516 360510.625 70.13219451904297 4935.794921875 70.1416244506836 9894.4375 70.14582061767578 13081.7470703125 70.1493148803711 9417.0771484375 70.156982421875 16463.41015625 70.1631088256836 18944.841796875 70.16915130615234 5796.61767578125 70.17387390136719 14367.95703125 70.17916870117188 13264.951171875 70.18437957763672 16549.7578125 70.19913482666016 15240.0595703125 70.2054443359375 5456.4306640625 70.20861053466797 11769.4794921875 70.21336364746094 8893.4365234375 70.21668243408203 12609.619140625 70.22252655029297 6528.8671875 70.22974395751953 12142.41015625 70.2346420288086 7948.2861328125 70.24003601074219 7808.50146484375 70.24665069580078 10094.7568359375 70.25404357910156 4711.30078125 70.26321411132812 6821.47509765625 70.27061462402344 4376.85595703125 70.28047180175781 4963.93896484375 70.2972640991211 3879.23388671875 70.30998229980469 3627.861572265625 84.21258544921875 3537.677001953125 84.24681091308594 4051.42333984375 85.35427856445312 14046.2080078125 85.36827850341797 5484.765625 85.67179870605469 3985.696533203125 89.05001068115234 4265.46875 93.37884521484375 6464.35400390625 93.39661407470703 8721.7548828125 93.40619659423828 12709.9931640625 93.41111755371094 11963.7177734375 93.41712951660156 8152.8701171875 93.42420196533203 11280.69921875 93.43229675292969 9008.7021484375 93.4386215209961 6964.7392578125 93.4483871459961 5919.67041015625 93.45247650146484 3629.232177734375 93.46202087402344 11779.8681640625 93.47613525390625 6462.4775390625 93.48928833007812 10085.7998046875 93.50247192382812 6997.0380859375 93.50841522216797 7113.9482421875 93.5164566040039 6181.8388671875 93.52823638916016 5611.0966796875 93.53455352783203 6244.4248046875 93.54374694824219 5132.82421875 93.55413055419922 4752.029296875 93.56024932861328 7252.38720703125 93.58678436279297 4545.33251953125 94.99341583251953 4286.9453125 102.90823364257812 4575.40478515625 103.80555725097656 4515.53564453125 106.55955505371094 3400.93603515625 112.39990234375 3707.61572265625 116.88468933105469 4326.853515625 122.6061782836914 4058.5517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676051 PEPMASS=111.008797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2furoic_acid_plasma_neg_rep2_190823015955.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2furoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676051 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676051 SCANS=385 54.62525939941406 8286.6748046875 54.62871551513672 12632.39453125 54.6313362121582 8331.857421875 54.63637161254883 16894.091796875 54.64027786254883 32666.234375 54.642635345458984 22157.302734375 54.645294189453125 7936.05908203125 54.647865295410156 22608.83203125 54.652076721191406 29304.931640625 54.65573501586914 11654.4384765625 54.659934997558594 24039.173828125 54.662757873535156 17841.75390625 54.66645050048828 33108.11328125 54.66969299316406 26796.205078125 54.674415588378906 15891.4716796875 54.67741775512695 5109.33447265625 54.68198776245117 10087.009765625 54.685211181640625 15044.1884765625 54.689762115478516 19052.572265625 54.693180084228516 14495.474609375 54.6977424621582 12252.94140625 54.70060348510742 13228.8369140625 54.705020904541016 8480.251953125 54.70688247680664 8080.97705078125 54.70976638793945 17125.015625 54.7115478515625 13591.1865234375 54.71427536010742 7054.53271484375 54.71836471557617 12752.6796875 54.72147750854492 15973.6318359375 54.72594451904297 5890.82421875 54.729801177978516 7768.560546875 54.73308563232422 13146.6259765625 54.7348747253418 10076.7333984375 54.741729736328125 6795.78271484375 54.74527359008789 9642.681640625 54.75676727294922 7362.39111328125 54.77027893066406 4270.0390625 56.38888931274414 4271.45458984375 65.59455871582031 4279.18359375 65.62408447265625 4215.9052734375 67.00701141357422 3750.67724609375 67.00813293457031 3268.676025390625 67.01921844482422 360881.21875 70.17079162597656 6267.60205078125 70.17633819580078 11365.6044921875 70.18036651611328 14282.4140625 70.18782043457031 11419.841796875 70.1946029663086 20759.3671875 70.20115661621094 9744.6806640625 70.20585632324219 15452.6484375 70.21479797363281 17830.744140625 70.22150421142578 5314.81982421875 70.22602844238281 10338.703125 70.23177337646484 10579.1611328125 70.23717498779297 4102.107421875 70.24236297607422 9393.2431640625 70.2490463256836 16996.169921875 70.25672912597656 9481.5341796875 70.2607650756836 9183.4033203125 70.26681518554688 9436.796875 70.27374267578125 9001.4111328125 70.2780532836914 8206.720703125 70.28453826904297 5947.3046875 70.29472351074219 7288.16943359375 70.30795288085938 5542.2080078125 72.14970397949219 3437.522216796875 74.11408233642578 4433.14111328125 77.18020629882812 4350.85986328125 81.48823547363281 3752.76513671875 84.28434753417969 3692.634033203125 85.33616638183594 5402.3447265625 85.34302520751953 14383.7900390625 85.350830078125 5496.70263671875 85.35751342773438 5382.92578125 85.77312469482422 3615.51220703125 88.07406616210938 3959.710205078125 88.54451751708984 5018.6923828125 93.14591217041016 4161.5849609375 93.42681121826172 6847.5654296875 93.4326400756836 5985.3232421875 93.44654846191406 9453.8447265625 93.45132446289062 10737.9384765625 93.45968627929688 8081.98876953125 93.4682388305664 11651.1904296875 93.47545623779297 11249.0625 93.4918441772461 6242.796875 93.5037612915039 9200.4541015625 93.53199005126953 8588.0322265625 93.54999542236328 6503.90283203125 93.56139373779297 6231.06982421875 93.56361389160156 6205.1201171875 93.56954193115234 6099.59423828125 93.58670043945312 3985.132080078125 93.59600067138672 5405.6708984375 123.02178192138672 4628.52734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676052 PEPMASS=111.008804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2furoic_acid_urine_neg_rep1_190822211857.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2furoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676052 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676052 SCANS=365 51.98625564575195 3978.556884765625 54.130104064941406 5989.2490234375 54.133056640625 9049.56640625 54.13630294799805 12172.2587890625 54.14133834838867 10630.8095703125 54.14622497558594 23359.91796875 54.147911071777344 25095.81640625 54.152366638183594 13226.767578125 54.15475845336914 13588.2900390625 54.15802001953125 29350.58984375 54.16020202636719 31112.513671875 54.16289520263672 17401.578125 54.166316986083984 20555.068359375 54.1685791015625 24565.8046875 54.170936584472656 12022.8486328125 54.173545837402344 21622.44921875 54.176971435546875 30269.568359375 54.18016052246094 21203.6328125 54.18220901489258 20256.873046875 54.18525314331055 12871.74609375 54.187137603759766 3863.048828125 54.189231872558594 15185.9765625 54.192073822021484 18034.701171875 54.19438171386719 13254.4365234375 54.19771957397461 10514.94921875 54.20058822631836 23880.03515625 54.20417404174805 4561.384765625 54.20758819580078 15633.646484375 54.21206283569336 15120.626953125 54.21936798095703 16522.70703125 54.22383117675781 11396.6669921875 54.23099136352539 15490.1142578125 54.2338981628418 10204.5537109375 54.2410888671875 9357.439453125 54.24250793457031 10218.05078125 54.24538040161133 8273.51953125 54.25021743774414 5871.876953125 54.254032135009766 7964.97216796875 54.256736755371094 5423.716796875 54.265464782714844 5788.05126953125 54.268211364746094 5120.08740234375 54.76920700073242 3581.21533203125 58.28221130371094 4983.595703125 60.17250442504883 4031.541259765625 66.238525390625 3847.6572265625 67.01921081542969 372944.3125 69.5276870727539 6890.7841796875 69.53152465820312 4871.02685546875 69.53937530517578 7019.5048828125 69.5448226928711 14674.0927734375 69.55512237548828 8240.453125 69.56278991699219 26781.181640625 69.5710678100586 12451.9189453125 69.57462310791016 13230.3017578125 69.57908630371094 7595.7568359375 69.58258056640625 12423.724609375 69.58760833740234 9152.2666015625 69.59139251708984 12714.86328125 69.59463500976562 11225.02734375 69.60055541992188 9044.0 69.60419464111328 12273.7705078125 69.60897064208984 7642.001953125 69.61431121826172 7386.0859375 69.61705017089844 7449.65576171875 69.62135314941406 11930.890625 69.63162231445312 11310.294921875 69.6394271850586 10253.8291015625 69.64595031738281 7337.39990234375 69.64848327636719 9610.9140625 69.65619659423828 3728.279296875 69.66484069824219 8277.7373046875 69.67404174804688 3673.83984375 69.67913818359375 4739.5087890625 69.6903076171875 3811.577392578125 70.9651870727539 7349.18798828125 73.50633239746094 5830.42578125 75.02861785888672 3623.992431640625 83.47306060791016 3975.29931640625 85.35746765136719 4483.86572265625 85.36310577392578 14074.701171875 85.37612915039062 4455.50634765625 88.98159790039062 3967.06640625 91.17680358886719 4004.944580078125 92.24388122558594 3923.383056640625 92.58049774169922 6536.84521484375 92.5851821899414 6652.435546875 92.59676361083984 7130.0361328125 92.60559844970703 12295.1484375 92.61335754394531 9953.173828125 92.62022399902344 7268.16845703125 92.62555694580078 12244.138671875 92.63253784179688 8161.23876953125 92.64630889892578 8906.4794921875 92.6517333984375 11110.8154296875 92.66536712646484 8828.5 92.67131805419922 6021.66845703125 92.6770248413086 5897.22802734375 92.69145202636719 9387.484375 92.70217895507812 8612.3681640625 92.71382904052734 4682.6689453125 92.72679138183594 7321.3427734375 92.73529815673828 7003.8251953125 92.73860931396484 6944.37548828125 92.77899932861328 4308.263671875 92.7907485961914 4579.876953125 102.38851928710938 4044.207275390625 123.36913299560547 4298.8916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676053 PEPMASS=111.008835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2furoic_acid_urine_neg_rep2_190822213159.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2furoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676053 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676053 SCANS=363 50.25239562988281 3289.228759765625 51.45681381225586 3175.59814453125 51.45880126953125 3195.178955078125 52.648963928222656 3733.935791015625 53.544429779052734 3731.51025390625 54.1507453918457 7409.07861328125 54.15324783325195 6153.068359375 54.16170883178711 20574.60546875 54.165103912353516 20791.3984375 54.17405319213867 26561.365234375 54.1766242980957 20051.544921875 54.179107666015625 16724.32421875 54.183753967285156 24771.28125 54.186981201171875 31102.134765625 54.19004821777344 21464.4296875 54.1956672668457 21302.119140625 54.19866943359375 13520.9375 54.20041275024414 17789.9765625 54.203487396240234 12050.818359375 54.206668853759766 13530.7275390625 54.20888137817383 23204.119140625 54.21335983276367 25686.984375 54.22129821777344 20100.81640625 54.22486114501953 12923.43359375 54.22727966308594 13132.4404296875 54.230289459228516 9373.3564453125 54.23382568359375 20148.23828125 54.23738098144531 5767.4375 54.23955154418945 5562.3671875 54.245506286621094 20795.47265625 54.24855422973633 5767.3046875 54.251224517822266 7385.79833984375 54.25366973876953 5682.75537109375 54.25722885131836 18491.07421875 54.260650634765625 8540.919921875 54.262760162353516 7255.7763671875 54.26891326904297 13046.6875 54.27153015136719 5855.76416015625 54.27455520629883 5870.064453125 54.280670166015625 10775.7197265625 54.284114837646484 5073.48046875 54.286163330078125 5727.0810546875 54.29235076904297 8767.88671875 54.2966423034668 4474.78271484375 54.31571578979492 3641.51025390625 55.976783752441406 3222.664306640625 56.9634895324707 4649.32763671875 57.375938415527344 4325.8681640625 61.67236328125 3515.80078125 62.56885528564453 4191.3056640625 64.92608642578125 3425.651123046875 66.12725830078125 3670.0556640625 67.0191650390625 455848.5625 69.5512924194336 4374.52099609375 69.56067657470703 7869.62109375 69.56705474853516 11373.7490234375 69.57720947265625 13388.3349609375 69.58216094970703 14434.0595703125 69.5857162475586 10783.6171875 69.58976745605469 10905.548828125 69.5936279296875 14184.7548828125 69.59991455078125 17321.619140625 69.60696411132812 17082.431640625 69.61148071289062 9318.5224609375 69.61518096923828 8832.7041015625 69.6215591430664 5857.49560546875 69.62590026855469 10210.9912109375 69.62983703613281 14026.4794921875 69.63557434082031 18767.697265625 69.6402816772461 5556.984375 69.64822387695312 6674.23974609375 69.65117645263672 11046.8134765625 69.6625747680664 6907.35107421875 69.6670913696289 14992.7744140625 69.67466735839844 4492.6103515625 69.68016052246094 7463.96240234375 69.68350982666016 9154.28515625 69.70014953613281 9517.3154296875 69.71764373779297 5820.3427734375 75.53227996826172 3492.417236328125 83.3990707397461 4181.2861328125 83.44383239746094 3977.669921875 85.34786987304688 5223.77392578125 85.36396026611328 10658.490234375 85.37631225585938 6109.18359375 85.8615493774414 3882.03271484375 92.60946655273438 6648.8271484375 92.61636352539062 4705.7314453125 92.62875366210938 7641.9892578125 92.63607788085938 13480.775390625 92.64289093017578 11250.9873046875 92.65315246582031 7755.71875 92.65848541259766 5678.81005859375 92.66474914550781 10507.9501953125 92.67042541503906 7886.91552734375 92.69212341308594 9554.6904296875 92.69953155517578 9326.2158203125 92.70528411865234 8826.740234375 92.715576171875 10359.1337890625 92.74121856689453 8798.75 92.75082397460938 7622.96484375 92.75639343261719 6074.203125 92.76368713378906 5639.462890625 92.77733612060547 7662.77001953125 92.78172302246094 6051.208984375 92.80345153808594 4357.4697265625 92.81444549560547 3921.2705078125 95.4169692993164 3714.216796875 117.23374938964844 4358.72412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676054 PEPMASS=253.144333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2methyl_butyric_acid_methyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2methyl_butyric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)C(=O)OC INCHI=InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OCWLYWIFNDCWRZ-UHFFFAOYSA-N PUBMED=13357.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676054 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676054 SCANS=1015 55.177268981933594 4238.76220703125 60.891117095947266 3691.052001953125 63.94498825073242 3814.25830078125 64.8427505493164 3614.5458984375 64.9339599609375 4219.3681640625 69.3965835571289 5016.912109375 69.43854522705078 3926.465576171875 69.44257354736328 12427.6123046875 69.44673156738281 14058.1611328125 69.45957946777344 17937.208984375 69.46382904052734 20757.36328125 69.46807098388672 15759.4814453125 69.47187042236328 11725.2314453125 69.4776611328125 4788.81396484375 69.48467254638672 14249.875 69.49016571044922 8204.623046875 69.49524688720703 16321.375 69.50078582763672 12287.8466796875 69.50608825683594 10661.408203125 69.5107650756836 5612.9638671875 69.52241516113281 11532.255859375 69.52523803710938 6613.318359375 69.53419494628906 8258.5341796875 69.5390853881836 8664.2451171875 69.54174041748047 6426.197265625 69.54521942138672 4105.02685546875 69.5469970703125 3285.622314453125 69.55081939697266 7181.89404296875 69.55563354492188 6285.55615234375 69.5676040649414 5257.845703125 69.57199096679688 5027.03369140625 76.04364013671875 4254.63134765625 79.99346923828125 4434.3505859375 85.37323760986328 4143.615234375 85.38682556152344 14684.18359375 92.44230651855469 7494.45068359375 92.44878387451172 9524.7392578125 92.47532653808594 18026.296875 92.48753356933594 8757.7744140625 92.49446868896484 7542.8154296875 92.50238800048828 9152.3798828125 92.50984191894531 6877.326171875 92.51663970947266 7049.2431640625 92.5250473022461 13217.337890625 92.53982543945312 7534.9775390625 92.54689025878906 4347.47802734375 92.57124328613281 10065.3525390625 92.58412170410156 5691.59130859375 92.59590911865234 8742.185546875 92.6212158203125 4007.5166015625 95.40672302246094 3659.130126953125 95.9344711303711 3862.762939453125 109.85601806640625 4118.13330078125 116.93708801269531 4979.3310546875 129.14906311035156 11341.4482421875 129.19320678710938 10362.349609375 129.2069091796875 8100.6875 129.2140655517578 6337.720703125 129.23043823242188 7215.74560546875 129.24761962890625 8542.705078125 129.26248168945312 7041.01904296875 129.3057861328125 7590.162109375 131.47605895996094 7079.36474609375 143.18063354492188 4301.22998046875 143.62599182128906 3830.432861328125 156.62857055664062 4798.068359375 161.27745056152344 4003.273681640625 161.84718322753906 4421.36181640625 168.38772583007812 5247.12646484375 172.49090576171875 3970.805419921875 173.66148376464844 3870.142822265625 182.45712280273438 3869.894287109375 192.65957641601562 4874.12451171875 192.90382385253906 3434.7353515625 192.92120361328125 9913.5615234375 192.9638214111328 5845.98583984375 192.9908447265625 14387.57421875 193.05126953125 10458.328125 193.08596801757812 8908.8916015625 193.11448669433594 7864.49951171875 193.1676788330078 8447.771484375 193.18495178222656 5777.44384765625 193.20846557617188 5402.83837890625 193.42453002929688 4056.913818359375 200.286376953125 10576.7705078125 207.884521484375 5940.4248046875 209.154541015625 490358.65625 214.7609405517578 3374.470458984375 221.82989501953125 4044.9384765625 231.67636108398438 4543.5615234375 263.1026306152344 8568.6015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676055 PEPMASS=253.14415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2methyl_butyric_acid_methyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2methyl_butyric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)C(=O)OC INCHI=InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OCWLYWIFNDCWRZ-UHFFFAOYSA-N PUBMED=13357.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676055 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676055 SCANS=1016 55.182621002197266 3579.9736328125 57.87976837158203 3910.2783203125 57.884300231933594 3955.63037109375 58.899417877197266 3132.6416015625 61.077186584472656 4618.18798828125 61.10271453857422 3798.628173828125 64.28083038330078 3422.96044921875 64.83700561523438 4093.9462890625 64.87774658203125 3569.83056640625 66.07354736328125 6340.13671875 67.13459777832031 4143.544921875 68.35932922363281 5025.60986328125 68.6746826171875 4663.3447265625 69.3786392211914 5822.81787109375 69.383544921875 10447.5986328125 69.38870239257812 12464.8798828125 69.39179229736328 4712.21533203125 69.3957748413086 15783.0009765625 69.39933013916016 20643.455078125 69.40521240234375 13873.275390625 69.40778350830078 12188.88671875 69.41389465332031 12548.216796875 69.4202651977539 17305.6484375 69.42376708984375 12951.08203125 69.42827606201172 8141.044921875 69.43278503417969 9356.921875 69.43900299072266 13705.2802734375 69.4452133178711 9032.974609375 69.45368194580078 15512.52734375 69.46137237548828 5391.79150390625 69.47004699707031 14770.115234375 69.47706604003906 7514.93798828125 69.4797592163086 8742.2001953125 69.48639678955078 9728.205078125 69.4925765991211 8099.31982421875 69.4966049194336 8122.48388671875 69.50826263427734 5703.78076171875 69.51368713378906 5563.4892578125 70.96542358398438 7905.07421875 79.21429443359375 3260.212158203125 81.70755004882812 3959.6455078125 82.73725128173828 4250.22119140625 85.38954162597656 11927.4677734375 85.40310668945312 5271.69287109375 88.65180206298828 5126.1904296875 92.37187957763672 4310.88671875 92.37669372558594 5393.00341796875 92.3876953125 12352.6630859375 92.39637756347656 7273.71240234375 92.40157318115234 12585.091796875 92.41364288330078 13100.1123046875 92.42192840576172 8270.8935546875 92.4383316040039 4691.46533203125 92.44807434082031 11074.1552734375 92.45907592773438 7289.62890625 92.46382141113281 5280.0556640625 92.47150421142578 9279.685546875 92.47763061523438 8896.490234375 92.49644470214844 5346.705078125 92.50460052490234 9486.6689453125 92.53107452392578 6767.4072265625 92.54702758789062 4596.3681640625 92.55328369140625 4717.0615234375 94.92449188232422 3661.259521484375 110.14886474609375 3758.482421875 117.55272674560547 3969.2685546875 129.00479125976562 4190.267578125 129.03321838378906 6824.138671875 129.04603576660156 9905.787109375 129.0584716796875 6135.3935546875 129.07174682617188 8469.5556640625 129.07948303222656 5136.53369140625 129.1021270751953 4460.14892578125 129.113037109375 6921.1708984375 129.122314453125 6989.65771484375 129.1416778564453 6732.427734375 129.16983032226562 8164.91064453125 129.21466064453125 5766.03125 129.2548065185547 4897.056640625 131.47364807128906 6268.98681640625 163.44163513183594 4123.328125 168.40545654296875 5798.1689453125 173.8722381591797 5162.24462890625 187.27944946289062 4004.9130859375 189.4092254638672 4215.33984375 192.6573944091797 8034.09912109375 192.72262573242188 4773.2470703125 192.7477264404297 8740.8466796875 192.7714385986328 10429.810546875 192.80052185058594 8434.0810546875 192.82740783691406 6045.50146484375 192.8485565185547 11120.1953125 192.87181091308594 7144.35009765625 192.89598083496094 6883.2998046875 192.916748046875 8897.0595703125 192.9542694091797 5258.67041015625 192.97764587402344 6835.41552734375 192.99899291992188 6438.55615234375 193.07435607910156 6191.248046875 199.46607971191406 7567.0791015625 200.31591796875 10380.380859375 207.90892028808594 8740.0849609375 209.15460205078125 386470.59375 226.17591857910156 4481.08154296875 231.2293243408203 4038.292236328125 231.4282989501953 4192.18115234375 231.5377197265625 3619.897705078125 239.83322143554688 4121.6396484375 242.57330322265625 3918.0556640625 250.98806762695312 5047.06640625 263.1341857910156 7485.064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676056 PEPMASS=253.144257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2methyl_butyric_acid_methyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2methyl_butyric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)C(=O)OC INCHI=InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OCWLYWIFNDCWRZ-UHFFFAOYSA-N PUBMED=13357.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676056 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676056 SCANS=1048 56.690731048583984 3687.41796875 58.27609634399414 3450.748291015625 59.69748306274414 3848.65478515625 62.24625015258789 4304.4443359375 64.85055541992188 3675.4873046875 64.88463592529297 4158.7763671875 67.90251922607422 4703.337890625 69.35902404785156 4228.36572265625 69.36235046386719 6860.14306640625 69.36722564697266 4197.86083984375 69.37229919433594 5334.04443359375 69.37870025634766 16132.33984375 69.38365173339844 7399.66748046875 69.3862075805664 6359.9912109375 69.39051818847656 9469.6708984375 69.39480590820312 28341.798828125 69.4001693725586 12010.8603515625 69.40392303466797 15753.8251953125 69.40846252441406 5051.623046875 69.41047668457031 7097.11083984375 69.41320037841797 6667.31689453125 69.41709899902344 11447.087890625 69.421875 8420.4716796875 69.42807006835938 19536.560546875 69.43962860107422 11560.8916015625 69.44590759277344 10068.875 69.44837188720703 8500.8115234375 69.45265197753906 6178.58837890625 69.45747375488281 10495.71875 69.46143341064453 6051.9921875 69.46564483642578 9843.2431640625 69.46977996826172 8024.81494140625 69.4747314453125 10202.326171875 69.47822570800781 6452.07470703125 69.48251342773438 7393.52294921875 69.49105072021484 6302.212890625 69.499267578125 8333.90625 69.50859832763672 4271.8935546875 69.52530670166016 5177.7255859375 74.45146179199219 3232.751220703125 75.66606903076172 4022.86474609375 77.6947250366211 3890.52197265625 83.81503295898438 3397.313232421875 85.38943481445312 17596.30078125 85.41600036621094 6172.056640625 87.2514877319336 3752.9736328125 88.64404296875 4590.017578125 92.3556900024414 4258.20654296875 92.3602523803711 7567.4130859375 92.36627197265625 5985.8759765625 92.38428497314453 16130.982421875 92.39102172851562 11599.642578125 92.39743041992188 8773.4482421875 92.4034194946289 5475.46826171875 92.41192626953125 7763.859375 92.41878509521484 10013.1279296875 92.4254379272461 7027.4599609375 92.43424987792969 11644.8251953125 92.45285034179688 4980.68408203125 92.45708465576172 4606.26806640625 92.4673843383789 6304.4892578125 92.4803237915039 7952.73388671875 92.49298095703125 4343.22900390625 92.50599670410156 9652.3544921875 92.51896667480469 5108.572265625 92.54457092285156 4986.525390625 96.16680145263672 4449.34375 96.60433197021484 4259.16357421875 102.15341186523438 4225.734375 122.80652618408203 3292.81591796875 123.12920379638672 5505.0966796875 128.98460388183594 4577.8779296875 129.0186767578125 5702.92236328125 129.03392028808594 10011.6005859375 129.05303955078125 5891.00146484375 129.0685272216797 6030.396484375 129.07786560058594 8300.4345703125 129.09115600585938 4726.34814453125 129.12277221679688 5928.87353515625 129.13792419433594 6535.57763671875 129.15574645996094 4827.2431640625 129.1686248779297 5248.9345703125 129.1807403564453 5530.25830078125 131.46739196777344 6000.69287109375 131.82147216796875 3587.793701171875 137.84063720703125 4264.35205078125 139.185302734375 4346.4130859375 157.70388793945312 3622.641357421875 168.4143524169922 5074.69921875 192.6485595703125 10088.2734375 192.7332000732422 10714.6220703125 192.75364685058594 5425.62548828125 192.7712860107422 7918.84228515625 192.80091857910156 14629.5 192.85777282714844 8499.0869140625 192.90122985839844 11026.7958984375 192.9315948486328 6473.44287109375 192.9571533203125 5285.66552734375 192.97921752929688 7328.29736328125 193.05899047851562 4629.5517578125 193.08753967285156 4712.2958984375 199.4512939453125 7935.912109375 200.30386352539062 8195.8251953125 204.61477661132812 4073.999755859375 207.92169189453125 5251.97900390625 209.15447998046875 401373.375 249.4300994873047 3522.329833984375 253.8024139404297 4691.19677734375 263.1494140625 6609.7568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676057 PEPMASS=253.144272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2methyl_butyric_acid_methyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2methyl_butyric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)C(=O)OC INCHI=InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OCWLYWIFNDCWRZ-UHFFFAOYSA-N PUBMED=13357.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676057 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676057 SCANS=1032 63.22084426879883 3553.868408203125 69.3077163696289 4925.23291015625 69.31350708007812 4975.9287109375 69.31876373291016 7994.96044921875 69.32469177246094 8948.169921875 69.3299789428711 17311.330078125 69.33499908447266 12777.6005859375 69.3390884399414 12376.7939453125 69.34745788574219 17453.265625 69.35150909423828 8253.1435546875 69.35610961914062 4747.578125 69.35879516601562 11774.548828125 69.3682632446289 18799.97265625 69.37225341796875 17409.197265625 69.37664031982422 6635.23388671875 69.38047790527344 9925.1435546875 69.38494873046875 11780.5869140625 69.39707946777344 8450.8486328125 69.40015411376953 6864.7744140625 69.40581512451172 11517.646484375 69.41034698486328 4507.33203125 69.4179458618164 7176.1142578125 69.42247772216797 11336.0478515625 69.4268569946289 5432.00244140625 69.43440246582031 4693.14501953125 69.43951416015625 9544.53515625 69.44343566894531 6378.6904296875 69.4561767578125 7792.31787109375 69.4603042602539 5253.6943359375 69.65351104736328 4175.4091796875 83.27783203125 7372.45849609375 83.29920959472656 3508.162353515625 85.39137268066406 4083.28857421875 85.39436340332031 4572.1748046875 85.40350341796875 14945.501953125 85.4168930053711 6857.88037109375 89.4303207397461 4476.62353515625 92.28228759765625 3783.047607421875 92.2855224609375 4015.365478515625 92.29537200927734 8605.234375 92.30178833007812 9940.943359375 92.31011962890625 12831.36328125 92.3221435546875 11404.1181640625 92.3361587524414 7480.568359375 92.33924102783203 7017.9912109375 92.34774780273438 6484.953125 92.35400390625 17446.14453125 92.36022186279297 10185.216796875 92.37877655029297 4745.9423828125 92.38871765136719 4942.13232421875 92.40513610839844 6514.14501953125 92.41117095947266 7277.20068359375 92.43119812011719 8135.21044921875 92.43753814697266 5974.2734375 92.46331787109375 7045.01708984375 92.48210906982422 7668.34814453125 92.48832702636719 3912.17822265625 103.0228042602539 5633.47705078125 113.86457824707031 4121.46875 128.3882598876953 3830.251708984375 128.88807678222656 4036.4814453125 128.90467834472656 6676.13671875 128.91456604003906 7834.6787109375 128.92640686035156 8425.0791015625 128.93740844726562 6909.12158203125 128.94403076171875 4872.02734375 128.95941162109375 7657.16796875 128.96954345703125 9637.6416015625 128.97994995117188 6103.37255859375 128.99058532714844 7892.66943359375 128.9982452392578 5686.83203125 129.01095581054688 3635.80810546875 129.0328369140625 5896.46728515625 129.07440185546875 6662.1337890625 129.1175079345703 5325.29443359375 131.46917724609375 6992.8486328125 139.2047119140625 4227.0537109375 141.33668518066406 3830.415283203125 168.435546875 6206.87646484375 186.17799377441406 3523.944580078125 192.55157470703125 6474.68212890625 192.57130432128906 9041.255859375 192.61334228515625 5654.33544921875 192.62960815429688 6655.3037109375 192.65138244628906 22250.328125 192.673095703125 4635.7470703125 192.6896209716797 5928.56201171875 192.70445251464844 6488.44873046875 192.7266082763672 6686.955078125 192.74684143066406 9287.4404296875 192.76519775390625 7351.5400390625 192.8245849609375 8291.0263671875 192.84303283691406 4084.556640625 192.85952758789062 3959.856201171875 192.92156982421875 3905.35986328125 199.90457153320312 4198.37841796875 200.32901000976562 7983.138671875 201.2568359375 3511.5517578125 209.1545867919922 565474.875 249.00588989257812 3999.60693359375 263.1809997558594 8469.009765625 263.243408203125 4274.068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676058 PEPMASS=253.143951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2methyl_butyric_acid_methyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2methyl_butyric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)C(=O)OC INCHI=InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OCWLYWIFNDCWRZ-UHFFFAOYSA-N PUBMED=13357.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676058 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676058 SCANS=1037 55.73646545410156 3233.08447265625 56.053001403808594 4001.74853515625 64.83828735351562 4598.5029296875 66.82886505126953 3261.42138671875 69.01123046875 4363.17333984375 69.29177856445312 6765.091796875 69.29600524902344 5159.68798828125 69.30115509033203 4528.57568359375 69.30431365966797 11804.7587890625 69.30821990966797 8354.05078125 69.31364440917969 8566.13671875 69.32073974609375 27622.583984375 69.33360290527344 15963.5810546875 69.33772277832031 11294.6708984375 69.34259033203125 13112.8095703125 69.34741973876953 11945.431640625 69.35267639160156 11215.9140625 69.35894012451172 8852.6572265625 69.36663818359375 5753.4384765625 69.36869049072266 8014.4384765625 69.37564086914062 12480.9111328125 69.38233184814453 11979.9345703125 69.38660430908203 9401.451171875 69.39212036132812 7798.5771484375 69.3985595703125 9121.4951171875 69.40362548828125 6380.6533203125 69.4071044921875 4878.7138671875 69.40975952148438 6146.935546875 69.416015625 5355.15625 69.42010498046875 9416.353515625 69.43692779541016 5022.22509765625 70.96553802490234 5403.34033203125 71.89685821533203 4042.804931640625 74.63510131835938 4478.19384765625 78.9593276977539 3717.55419921875 81.0309066772461 3877.03076171875 83.28633117675781 4297.96142578125 83.28948974609375 3556.832763671875 85.39030456542969 14547.8642578125 86.3508529663086 4149.31640625 88.66210174560547 4981.26953125 90.40028381347656 3422.341552734375 92.26702117919922 6209.80322265625 92.27946472167969 6388.32763671875 92.28475952148438 12536.05859375 92.28962707519531 12061.841796875 92.29837799072266 5171.18505859375 92.3049545288086 11841.2060546875 92.31136322021484 7976.4462890625 92.32003784179688 8615.6591796875 92.32588958740234 6830.345703125 92.33423614501953 5848.27880859375 92.34160614013672 11303.5185546875 92.35529327392578 6262.55224609375 92.35894775390625 4147.365234375 92.3684310913086 9019.14453125 92.38008117675781 10145.9912109375 92.3947982788086 6184.03173828125 92.40592193603516 8749.9814453125 92.4225845336914 5889.86572265625 92.43171691894531 6250.41796875 102.88115692138672 4268.7021484375 126.88864135742188 3961.871826171875 128.83071899414062 4335.79296875 128.84410095214844 4993.3896484375 128.87277221679688 5594.84619140625 128.8944091796875 7885.09130859375 128.91592407226562 9184.6064453125 128.9320526123047 10352.869140625 128.9606475830078 5026.6513671875 128.98367309570312 6616.0927734375 128.99964904785156 3417.887939453125 129.00469970703125 4031.12890625 129.02655029296875 8083.79150390625 129.06869506835938 5377.716796875 131.46798706054688 4213.4345703125 155.64321899414062 4216.69189453125 157.70065307617188 5552.53271484375 168.03079223632812 4038.74169921875 168.43240356445312 5224.79248046875 173.86537170410156 4645.4951171875 190.83200073242188 4173.57373046875 192.53555297851562 9502.6875 192.5660858154297 6803.818359375 192.57379150390625 6125.95263671875 192.5950469970703 11433.09765625 192.62136840820312 5546.19775390625 192.6511993408203 8661.287109375 192.6927490234375 10931.6376953125 192.76910400390625 9055.6328125 192.8404998779297 4468.0791015625 192.92160034179688 4568.59326171875 199.48904418945312 6458.3798828125 200.34130859375 10071.591796875 207.94154357910156 7385.53466796875 209.15447998046875 556345.375 231.39418029785156 3449.2529296875 263.1763916015625 9726.064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676059 PEPMASS=181.049988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676059 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676059 SCANS=946 50.76597595214844 3465.430908203125 53.366458892822266 4000.620361328125 54.1884880065918 5227.56982421875 54.19243240356445 9070.5283203125 54.19548034667969 9677.6064453125 54.200260162353516 16810.279296875 54.2034797668457 16469.09765625 54.20650863647461 11511.873046875 54.212799072265625 21603.861328125 54.21705627441406 19288.28125 54.22026062011719 16610.791015625 54.2237663269043 13915.6669921875 54.22965621948242 27460.802734375 54.232566833496094 30495.50390625 54.23554611206055 12665.75390625 54.2391471862793 10463.50390625 54.24184799194336 11251.95703125 54.2442512512207 6118.87255859375 54.24674606323242 6131.98291015625 54.248661041259766 14224.91796875 54.25316619873047 16744.634765625 54.25575637817383 11485.169921875 54.257930755615234 6839.61328125 54.26226806640625 17536.103515625 54.266666412353516 5876.68896484375 54.27397155761719 19356.998046875 54.2818717956543 5249.4375 54.283607482910156 6757.9853515625 54.285640716552734 16744.8515625 54.29319381713867 4922.162109375 54.297203063964844 15024.4365234375 54.30531311035156 5664.43212890625 54.30900573730469 9733.5673828125 54.31787109375 5221.78271484375 54.32062911987305 7149.00048828125 54.33287048339844 4692.4541015625 61.220115661621094 4357.4638671875 63.89291000366211 4243.8681640625 66.0735855102539 4636.828125 69.61514282226562 11873.9580078125 69.61973571777344 9165.78515625 69.6280288696289 8389.4912109375 69.6341323852539 12691.06640625 69.64007568359375 13466.099609375 69.64585876464844 10038.478515625 69.65359497070312 18823.0078125 69.65765380859375 9981.544921875 69.66365814208984 10764.0234375 69.67107391357422 15205.3193359375 69.68799591064453 15248.138671875 69.70134735107422 11982.310546875 69.70425415039062 6718.45947265625 69.71802520751953 9378.609375 69.72553253173828 4720.32421875 69.73155975341797 5795.328125 69.74211120605469 5363.3955078125 69.75259399414062 3893.062744140625 70.96552276611328 4748.271484375 76.17552947998047 3761.49755859375 76.60961151123047 4259.52294921875 85.3287582397461 5936.701171875 85.33256530761719 9142.6279296875 85.34561157226562 8255.291015625 91.5782470703125 3623.591552734375 92.67341613769531 5576.671875 92.6786880493164 5230.2216796875 92.68636322021484 5424.23681640625 92.69877624511719 8665.529296875 92.71034240722656 11506.0732421875 92.7255859375 8353.57421875 92.73155212402344 11558.2119140625 92.74723052978516 8244.99609375 92.7583236694336 12562.8447265625 92.78475189208984 7448.86376953125 92.79893493652344 5172.1591796875 92.81175231933594 4993.17333984375 92.81892395019531 6421.77880859375 92.82411193847656 3743.00830078125 92.8934326171875 4078.1728515625 102.08165740966797 4088.12255859375 111.22785949707031 3699.19140625 112.9854965209961 8177.33447265625 125.57259368896484 3742.8017578125 129.47122192382812 3806.174560546875 129.48097229003906 6248.00048828125 129.50411987304688 8383.6298828125 129.51898193359375 6910.794921875 129.53158569335938 4447.6826171875 129.5397186279297 4630.84716796875 129.54612731933594 6168.41162109375 129.55625915527344 8788.94140625 129.61354064941406 5402.2333984375 129.6246795654297 4555.875 137.06088256835938 40699.23828125 163.03958129882812 10260.015625 171.03147888183594 4984.060546875 193.40122985839844 11049.154296875 193.42050170898438 10017.96484375 193.44354248046875 10042.875 193.47293090820312 7735.0068359375 193.4925994873047 8546.0205078125 193.51939392089844 7504.87060546875 193.5354766845703 5960.57421875 193.56338500976562 12178.796875 193.63238525390625 7828.23583984375 193.7126007080078 6341.8486328125 194.40635681152344 4018.212158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676060 PEPMASS=363.108337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676060 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676060 SCANS=714 85.33113098144531 11164.8076171875 88.59410858154297 3790.796875 92.7138442993164 9310.228515625 92.71842193603516 4034.523193359375 92.7286376953125 6504.37890625 92.73980712890625 13448.8720703125 92.75553894042969 10124.0625 92.77022552490234 8957.5908203125 92.77388763427734 6662.1845703125 92.78399658203125 4575.83349609375 92.79195404052734 7332.240234375 92.80725860595703 4562.5126953125 92.82369232177734 7812.69140625 92.83819580078125 4223.25146484375 92.84918975830078 7300.01171875 92.87469482421875 6084.8466796875 121.02978515625 9088.3759765625 129.51828002929688 6984.2236328125 129.52505493164062 7928.685546875 129.54104614257812 6250.984375 129.5477294921875 6859.26171875 129.56625366210938 8261.9482421875 129.58775329589844 7738.37548828125 129.6131591796875 3954.08203125 129.63929748535156 4063.151611328125 129.65480041503906 6630.6220703125 129.69784545898438 6938.14697265625 137.06076049804688 145044.140625 150.0735626220703 3309.177490234375 163.0398712158203 41728.046875 174.8462371826172 3968.275146484375 181.02468872070312 18993.77734375 181.05035400390625 2868347.75 181.0760498046875 15584.4521484375 181.0832977294922 19763.474609375 187.47459411621094 4867.52783203125 192.10411071777344 8162.72802734375 193.4514923095703 5341.69970703125 193.46832275390625 8786.3837890625 193.48709106445312 12816.599609375 193.51942443847656 8078.1298828125 193.53843688964844 9820.6513671875 193.56251525878906 5703.521484375 193.60752868652344 7677.0517578125 193.6280517578125 10536.9501953125 193.65090942382812 5501.34326171875 193.6863250732422 6633.01123046875 193.70599365234375 9468.103515625 193.7308349609375 4144.490234375 193.76168823242188 4826.474609375 193.78358459472656 4432.85009765625 199.33668518066406 5906.70263671875 200.20089721679688 10020.3876953125 206.3611297607422 6021.7666015625 207.3363494873047 4398.4228515625 213.9673614501953 4579.310546875 250.61570739746094 3858.359619140625 261.1777038574219 4768.23291015625 270.8962097167969 9957.07421875 281.9999694824219 4527.27587890625 283.8634948730469 17782.7578125 319.8768310546875 4544.19873046875 319.9599609375 4854.4169921875 320.0332336425781 3988.67236328125 330.8203430175781 3880.49755859375 341.1344299316406 9547.849609375 341.3255310058594 25154.23828125 349.0484924316406 5064.01318359375 353.8205871582031 13450.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006676061 PEPMASS=181.050201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676061 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676061 SCANS=1155 50.98472595214844 4428.3505859375 54.071292877197266 4869.83349609375 54.07976531982422 5130.79833984375 54.0939826965332 10842.2509765625 54.09674835205078 13202.58203125 54.100364685058594 18623.771484375 54.1023063659668 13928.5966796875 54.10506057739258 21808.708984375 54.10777282714844 20898.986328125 54.111812591552734 16417.13671875 54.113983154296875 17249.267578125 54.11695098876953 26069.173828125 54.12352752685547 8222.65234375 54.126827239990234 25046.275390625 54.13032150268555 23449.8046875 54.13544464111328 20100.673828125 54.138702392578125 9650.185546875 54.140869140625 11593.3935546875 54.145015716552734 15286.7255859375 54.150291442871094 9654.1728515625 54.153350830078125 12354.5625 54.157745361328125 7976.3603515625 54.158905029296875 7727.2109375 54.16221618652344 11336.220703125 54.165924072265625 8124.25927734375 54.169315338134766 13351.8310546875 54.174163818359375 13639.2021484375 54.17738342285156 6593.8701171875 54.1814079284668 13609.9892578125 54.18575668334961 9952.712890625 54.1891975402832 8779.2451171875 54.19341278076172 9825.650390625 54.19733810424805 7420.30810546875 54.20108413696289 5854.90576171875 54.20356750488281 7383.40185546875 54.20878982543945 5372.8505859375 54.215423583984375 8009.15625 54.22700119018555 4475.19140625 58.526756286621094 3622.04541015625 65.03865051269531 3965.46240234375 69.47686004638672 5070.9140625 69.4812240600586 4205.47216796875 69.489013671875 12058.6396484375 69.49252319335938 10978.8857421875 69.49833679199219 7964.04931640625 69.50253295898438 13677.6650390625 69.50640106201172 11282.9228515625 69.50908660888672 14412.400390625 69.5213623046875 13773.9853515625 69.5252685546875 6589.3798828125 69.5316162109375 11508.0048828125 69.53836822509766 8516.779296875 69.54253387451172 13220.4228515625 69.55516052246094 7318.4716796875 69.55980682373047 6814.77978515625 69.56595611572266 8928.6279296875 69.58203887939453 9428.4267578125 69.58955383300781 10223.0849609375 69.59488677978516 5392.68017578125 69.5992202758789 5083.17333984375 69.60658264160156 4483.14697265625 69.61477661132812 5282.39794921875 81.65758514404297 3979.44189453125 83.93085479736328 3547.13232421875 83.93231201171875 3585.49609375 84.56636810302734 4034.86865234375 85.36177062988281 4216.66259765625 85.3688735961914 12023.4091796875 85.3813247680664 6957.111328125 87.25941467285156 4136.1494140625 88.60931396484375 4956.0107421875 92.28499603271484 4094.388671875 92.51055145263672 6263.3623046875 92.5172119140625 6470.6376953125 92.52594757080078 10241.7529296875 92.53666687011719 13336.7314453125 92.5521469116211 10260.52734375 92.56887817382812 10808.8720703125 92.5866928100586 7683.74658203125 92.60763549804688 5196.82177734375 92.62200927734375 6252.4423828125 92.63278198242188 5287.50634765625 92.64678955078125 5420.40625 92.67259216308594 5952.6455078125 92.68714904785156 4336.541015625 92.72370910644531 3670.344970703125 108.73516845703125 3634.22021484375 112.98558807373047 10137.529296875 119.83401489257812 4621.00537109375 124.23179626464844 4067.097900390625 129.19761657714844 4124.9482421875 129.23486328125 8217.6181640625 129.2429962158203 6317.3681640625 129.25572204589844 7740.49072265625 129.28211975097656 6568.67236328125 129.32826232910156 6563.59619140625 129.34625244140625 3984.20361328125 129.36964416503906 6072.021484375 129.41259765625 4492.70849609375 129.43724060058594 4014.206298828125 131.12646484375 4317.54443359375 137.0608367919922 27746.48828125 139.5062713623047 4408.6904296875 144.45896911621094 3347.7548828125 158.994140625 4216.17138671875 163.03880310058594 5530.18310546875 167.1736602783203 6042.18798828125 172.6674041748047 4559.74609375 177.2922821044922 5374.5966796875 186.5459442138672 4637.41064453125 192.11842346191406 4821.0244140625 193.04664611816406 11262.9482421875 193.06886291503906 12718.05859375 193.09527587890625 9751.1259765625 193.1159210205078 6812.00634765625 193.1399383544922 8039.71142578125 193.1556396484375 6744.53564453125 193.20220947265625 8598.66015625 193.22824096679688 4349.70361328125 193.25985717773438 7013.3984375 193.28292846679688 8351.580078125 193.3152618408203 4642.71142578125 200.24081420898438 8160.56494140625 212.16465759277344 4727.90576171875 231.672119140625 5295.142578125 261.2055358886719 4993.12744140625 270.9171142578125 10372.927734375 283.86279296875 17752.98046875 290.29864501953125 3684.101806640625 319.0690002441406 4489.51611328125 319.1011047363281 6227.5849609375 319.17987060546875 6057.28662109375 319.26025390625 4873.00439453125 319.3955383300781 5116.84423828125 341.1668395996094 10218.8173828125 341.47412109375 30159.541015625 352.0553894042969 4812.67333984375 353.8510437011719 13292.6689453125 365.75872802734375 3837.62548828125 413.93707275390625 3747.624755859375 424.0254821777344 4316.29248046875 463.5705871582031 3611.94140625 464.3653564453125 9783.6103515625 481.6315002441406 9201.748046875 520.49951171875 3969.14013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676062 PEPMASS=363.108215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676062 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676062 SCANS=725 85.33412170410156 13914.091796875 88.609130859375 4734.2138671875 89.89241790771484 3762.79248046875 91.33404541015625 4619.94775390625 92.4776382446289 6350.04296875 92.50297546386719 16746.14453125 92.51785278320312 10250.146484375 92.52791595458984 9267.625 92.53455352783203 7653.77978515625 92.54142761230469 9369.3203125 92.54602813720703 5277.97998046875 92.55516815185547 8409.9921875 92.57593536376953 4478.4501953125 92.58576202392578 6816.30712890625 92.59327697753906 6109.53125 92.60243225097656 6511.8505859375 92.61194610595703 7662.181640625 92.61894989013672 4807.677734375 92.62825012207031 4534.14208984375 92.63780212402344 6094.5517578125 92.64533233642578 5169.94140625 92.66374969482422 4916.25537109375 121.0293197631836 4883.66259765625 129.14849853515625 4375.18701171875 129.189208984375 8956.74609375 129.19944763183594 8071.033203125 129.2302703857422 12697.8671875 129.2586212158203 6110.2783203125 129.2835235595703 7943.1376953125 129.326416015625 6115.98876953125 129.36875915527344 5228.6025390625 132.01280212402344 4219.49169921875 137.06077575683594 125151.4609375 160.74717712402344 3556.64501953125 163.0402069091797 40064.203125 172.92372131347656 4024.3115234375 173.36614990234375 6298.04150390625 181.05029296875 2423162.75 181.07627868652344 15254.111328125 181.08291625976562 11463.0458984375 192.09507751464844 9371.447265625 192.98583984375 12257.482421875 193.0242919921875 8578.4384765625 193.04017639160156 11860.763671875 193.05746459960938 5120.083984375 193.09530639648438 7878.39306640625 193.1367950439453 11495.150390625 193.18167114257812 4150.7236328125 193.2176971435547 10133.90625 193.26100158691406 4976.27197265625 193.2920379638672 4924.77587890625 193.3686065673828 6008.60791015625 199.371826171875 7695.4443359375 200.23350524902344 9411.115234375 213.51673889160156 4016.535888671875 261.21142578125 8568.2880859375 270.88226318359375 11417.681640625 282.2530212402344 4979.53857421875 283.86328125 21115.00390625 290.5196533203125 4540.849609375 318.9825134277344 5256.041015625 319.0527648925781 7851.74853515625 319.09002685546875 5300.34912109375 319.15606689453125 4654.73486328125 341.1763916015625 8752.53515625 341.22308349609375 4975.2314453125 341.3375244140625 27360.396484375 353.8067626953125 14750.16015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676063 PEPMASS=181.050018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676063 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676063 SCANS=26 53.95508575439453 5063.38916015625 53.95713806152344 6168.2978515625 53.960968017578125 10424.9375 53.96390151977539 15796.314453125 53.967308044433594 12408.83984375 53.97072982788086 4961.609375 53.972808837890625 18470.193359375 53.975555419921875 27669.427734375 53.97871780395508 12981.4326171875 53.98137664794922 17993.298828125 53.98841094970703 18317.91796875 53.992095947265625 21894.328125 53.99566650390625 14130.0205078125 53.99854278564453 12971.5029296875 54.001033782958984 18140.173828125 54.00347900390625 11797.5947265625 54.00687789916992 23533.0546875 54.01118087768555 13714.46484375 54.01304244995117 15899.9404296875 54.01589584350586 16029.2255859375 54.020164489746094 17805.4375 54.0246696472168 9595.1640625 54.02754211425781 9986.8486328125 54.03187942504883 20101.630859375 54.034427642822266 7809.3212890625 54.03828811645508 8225.66015625 54.04388427734375 8765.0263671875 54.04932403564453 12885.53515625 54.054691314697266 9382.2216796875 54.05692672729492 8719.826171875 54.06061935424805 8406.2744140625 54.0637092590332 8254.416015625 54.06618881225586 7287.55615234375 54.0684814453125 5358.1513671875 54.07184982299805 6786.33935546875 54.07529067993164 8427.0947265625 54.083641052246094 8843.76171875 54.0869140625 8812.716796875 54.0958251953125 4102.16748046875 64.67290496826172 4126.46044921875 69.30632781982422 7527.60400390625 69.31050872802734 5956.6015625 69.3141860961914 8935.0537109375 69.32306671142578 13864.0859375 69.3271484375 14840.486328125 69.33191680908203 12122.728515625 69.34314727783203 10259.9189453125 69.34842681884766 11457.2548828125 69.35627746582031 11384.6689453125 69.36084747314453 12017.576171875 69.36524963378906 10916.0556640625 69.36969757080078 9298.4287109375 69.37364959716797 9550.541015625 69.38339233398438 15001.3525390625 69.38925170898438 9642.6845703125 69.40067291259766 9363.02734375 69.40554809570312 8129.00244140625 69.41067504882812 5328.53759765625 69.41387176513672 6156.890625 69.4280014038086 7455.19873046875 69.43032836914062 8457.314453125 69.43496704101562 6230.30322265625 69.44454193115234 4115.435546875 69.4481430053711 6260.4130859375 69.46470642089844 5394.37744140625 69.46827697753906 5792.091796875 80.19015502929688 3890.71044921875 83.12615203857422 4415.33642578125 83.13758087158203 3645.13720703125 85.3726577758789 11023.2900390625 85.3862075805664 5444.62548828125 92.28047943115234 4358.93505859375 92.29157257080078 9083.49609375 92.29779052734375 9121.5380859375 92.30447387695312 7450.87744140625 92.31676483154297 7370.537109375 92.32940673828125 7916.30029296875 92.33749389648438 6877.99560546875 92.34329986572266 5526.10595703125 92.34870910644531 3973.951904296875 92.35668182373047 8287.56640625 92.36235046386719 10445.1025390625 92.3690414428711 5887.029296875 92.3731689453125 8116.30419921875 92.37999725341797 10367.078125 92.38864135742188 4588.59814453125 92.40389251708984 7160.30908203125 92.41877746582031 7090.4482421875 92.44467163085938 6944.09326171875 92.55194091796875 3936.35791015625 105.75820922851562 3509.149169921875 107.41459655761719 3844.262451171875 107.75929260253906 3693.91845703125 112.98590850830078 15093.265625 128.90834045410156 4171.62890625 128.9203338623047 5494.63916015625 128.93865966796875 10088.171875 128.9625244140625 7281.9697265625 128.99574279785156 11124.1796875 129.0384979248047 4403.337890625 129.08834838867188 5977.3642578125 133.08189392089844 4157.92626953125 136.90969848632812 18875.623046875 137.06080627441406 57926.953125 152.6878662109375 3779.854736328125 158.52174377441406 3914.64306640625 163.03973388671875 18661.16796875 176.4958953857422 4107.126953125 192.5575714111328 9367.8408203125 192.59814453125 8291.9755859375 192.6334228515625 4790.173828125 192.6567840576172 4993.9267578125 192.6836700439453 8873.796875 192.69834899902344 10800.986328125 192.7237548828125 7945.8291015625 192.79010009765625 7614.15478515625 192.8677520751953 8013.828125 192.93544006347656 4453.5048828125 192.94439697265625 5060.81884765625 193.01075744628906 4602.08935546875 199.38720703125 7589.50439453125 200.25979614257812 10920.0986328125 205.419189453125 4309.07275390625 230.84378051757812 4425.369140625 230.93106079101562 4998.388671875 242.2606658935547 3501.740478515625 261.2213439941406 8416.291015625 270.2235107421875 4484.3203125 270.534912109375 4913.703125 279.1659240722656 4622.77783203125 281.47344970703125 3692.873779296875 283.8619384765625 21929.966796875 297.161865234375 4481.0009765625 298.46661376953125 4205.560546875 318.4704284667969 7239.115234375 318.5166320800781 4835.97314453125 318.604248046875 5061.17919921875 341.1884460449219 10045.6796875 341.2701110839844 5081.20947265625 341.4881591796875 20887.955078125 341.58380126953125 6371.6142578125 353.4248352050781 6053.30810546875 378.1127014160156 4232.08154296875 410.5845947265625 3495.849365234375 434.1636047363281 4196.74072265625 441.70831298828125 3603.5185546875 456.27740478515625 4181.45556640625 464.39605712890625 12157.9931640625 479.6419372558594 4055.586669921875 530.0869750976562 3700.14306640625 530.1248168945312 3628.240478515625 563.9312133789062 5118.54150390625 572.231201171875 5321.50732421875 572.44091796875 9213.08984375 572.7523803710938 5022.43408203125 572.9384155273438 7557.04736328125 623.9768676757812 4608.5302734375 668.72705078125 19709.8828125 668.98583984375 4889.29150390625 686.5906982421875 4760.1904296875 700.1631469726562 4010.46240234375 748.4451293945312 4067.107421875 816.9038696289062 4070.89697265625 844.5070190429688 6501.39697265625 855.0855102539062 10044.26953125 855.3241577148438 9588.5068359375 855.675537109375 7298.90478515625 855.9421997070312 9111.302734375 932.836669921875 4291.21875 983.0068969726562 3912.178955078125 1044.8890380859375 21761.16015625 1059.78515625 4179.474609375 1082.4930419921875 5165.92578125 1082.9981689453125 6044.57568359375 1269.419921875 4499.0654296875 1356.1722412109375 4775.27490234375 1396.1240234375 8911.1025390625 1413.4405517578125 12140.2587890625 1413.97705078125 12148.20703125 1414.6275634765625 12471.5927734375 1415.13134765625 6900.619140625 1596.1175537109375 5967.8193359375 1597.865234375 4965.033203125 1733.6712646484375 12960.0087890625 1734.0885009765625 10842.4013671875 1734.6514892578125 10001.134765625 1736.300537109375 4815.7705078125 1736.816650390625 4797.82958984375 1759.244873046875 4747.4169921875 1857.585693359375 23434.197265625 1900.2115478515625 9989.1201171875 1923.6033935546875 5176.0751953125 1924.5208740234375 6659.88134765625 1925.6251220703125 7967.0380859375 1983.4498291015625 5531.6806640625 1999.4227294921875 8722.4501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676064 PEPMASS=363.108704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676064 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676064 SCANS=717 85.3388442993164 13699.060546875 87.8115005493164 3469.98193359375 89.01011657714844 5195.23095703125 92.25572204589844 6055.392578125 92.2616958618164 4882.90478515625 92.27316284179688 5174.03173828125 92.28472137451172 10690.2421875 92.30167388916016 11087.4814453125 92.30783081054688 11959.3046875 92.31758880615234 4837.96240234375 92.32459259033203 7597.1357421875 92.3357925415039 8426.587890625 92.35282135009766 5841.50390625 92.35990142822266 7106.88330078125 92.36746215820312 5962.62109375 92.3749771118164 4846.091796875 92.38396453857422 5074.32568359375 92.39374542236328 9888.16015625 92.39994812011719 6891.806640625 92.41006469726562 5649.76416015625 92.41921997070312 4653.78466796875 94.88262176513672 3606.075439453125 109.03006744384766 9669.197265625 110.55988311767578 4872.865234375 113.50818634033203 3561.6943359375 121.0298080444336 8512.2685546875 128.87661743164062 6723.3525390625 128.88746643066406 9193.9521484375 128.8992919921875 4597.306640625 128.91204833984375 6677.44677734375 128.92092895507812 6100.12158203125 128.92787170410156 9068.6533203125 128.94737243652344 5325.77685546875 128.95278930664062 4597.595703125 128.9761962890625 5382.84326171875 128.99610900878906 5177.560546875 129.00460815429688 4263.80126953125 129.0212860107422 9307.853515625 137.06082153320312 182950.0625 146.83236694335938 3572.502685546875 157.25440979003906 4912.4931640625 160.7461700439453 4357.68505859375 163.0397491455078 58857.484375 167.188232421875 5936.240234375 180.345947265625 4978.216796875 181.02452087402344 18959.48046875 181.03152465820312 8455.6591796875 181.05035400390625 3467471.5 181.11305236816406 18531.10546875 181.11973571777344 10625.83984375 183.3241424560547 4213.5166015625 186.66038513183594 4663.2119140625 192.1033477783203 6313.15283203125 192.2356719970703 4083.002197265625 192.51437377929688 8216.208984375 192.5364990234375 10970.0986328125 192.56442260742188 6392.0712890625 192.5880126953125 11414.5859375 192.61807250976562 9288.97265625 192.63638305664062 7296.24169921875 192.67857360839844 8766.5205078125 192.75868225097656 6902.48974609375 192.83798217773438 5226.00390625 192.91111755371094 4475.88623046875 196.07952880859375 3621.667236328125 199.39443969726562 4445.06884765625 200.2716522216797 7503.44677734375 203.5194549560547 4295.25390625 206.40664672851562 6012.59375 212.84353637695312 3564.296630859375 227.4781951904297 3959.373291015625 248.7383270263672 4188.06689453125 257.8769226074219 3868.73828125 261.2286071777344 8976.359375 270.896240234375 11690.9853515625 277.6795654296875 4151.41455078125 279.5235595703125 3964.112548828125 279.62786865234375 3798.289794921875 283.6624755859375 4366.68603515625 283.8641052246094 16383.2607421875 283.9581298828125 4986.6357421875 318.22589111328125 5601.16650390625 318.39453125 5746.05908203125 318.4690856933594 7206.529296875 318.5283508300781 5635.61474609375 341.199462890625 6495.11669921875 341.3545837402344 29853.125 353.8213195800781 11880.939453125 371.99102783203125 4117.20703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676065 PEPMASS=181.050812 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676065 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676065 SCANS=691 50.13949966430664 55777.37109375 51.60177230834961 59186.4453125 51.9515380859375 73505.703125 54.06071472167969 86709.5234375 54.06626892089844 162416.96875 54.06907272338867 136853.75 54.07224655151367 137323.359375 54.077693939208984 303075.34375 54.08048629760742 324072.875 54.08375930786133 310065.09375 54.090023040771484 504197.90625 54.09348678588867 317569.34375 54.09682083129883 177203.4375 54.0991325378418 170858.765625 54.10190200805664 284074.5 54.10568618774414 505900.71875 54.11235809326172 357378.1875 54.115013122558594 194439.359375 54.11769104003906 245841.453125 54.12278366088867 204519.359375 54.124820709228516 136787.109375 54.128849029541016 302710.0 54.13364028930664 105592.5859375 54.135677337646484 86226.2578125 54.13788604736328 176659.0 54.1412467956543 192891.984375 54.1471061706543 219695.609375 54.14946365356445 229734.609375 54.1534423828125 174704.96875 54.15863800048828 186801.828125 54.16103744506836 211951.640625 54.16476058959961 216443.671875 54.17012023925781 128690.2265625 54.172611236572266 160751.46875 54.17664337158203 155811.34375 54.181640625 111440.03125 54.18416976928711 134039.5625 54.188114166259766 71662.9296875 54.189762115478516 51515.015625 54.19567108154297 89380.78125 55.332088470458984 69946.5390625 56.00015640258789 61294.6953125 65.0661849975586 54922.6796875 69.44121551513672 76267.734375 69.45773315429688 149748.1875 69.46250915527344 182318.234375 69.46636199951172 121146.6484375 69.47276306152344 303251.6875 69.4794921875 153568.234375 69.4844970703125 85937.8984375 69.48945617675781 251889.53125 69.49447631835938 263242.25 69.50366973876953 277570.625 69.50968933105469 170909.0625 69.51126098632812 172358.546875 69.51854705810547 118680.40625 69.52790069580078 185903.484375 69.53770446777344 124523.6875 69.5462875366211 152975.46875 69.55060577392578 91375.9921875 69.55474090576172 131710.65625 69.558349609375 113081.8046875 69.5636215209961 118842.1953125 69.57160949707031 102256.1484375 69.57512664794922 95076.6796875 69.58033752441406 76630.84375 69.59630584716797 70510.1796875 70.51155090332031 60324.66015625 71.01419830322266 742044.4375 75.82943725585938 59767.0625 79.2221450805664 68471.4609375 82.96734619140625 67550.6640625 85.34163665771484 242582.90625 85.35469055175781 103939.1796875 92.46199035644531 67669.71875 92.47117614746094 100779.09375 92.47728729248047 104372.0234375 92.48741912841797 165292.109375 92.49669647216797 127122.3984375 92.50308990478516 104890.40625 92.5125961303711 198563.03125 92.51914978027344 102712.421875 92.52959442138672 136445.203125 92.53327178955078 126522.203125 92.54290008544922 125269.578125 92.5557632446289 73697.484375 92.57124328613281 125806.6640625 92.57633209228516 104882.296875 92.5973129272461 52827.828125 92.60208129882812 132712.828125 92.63829040527344 94932.03125 92.65727233886719 71188.9453125 93.07096099853516 114069.46875 109.02979278564453 8927202.0 121.0298843383789 3370622.75 129.18463134765625 67471.8671875 129.197265625 148830.078125 129.20681762695312 173840.546875 129.22264099121094 74153.3203125 129.23782348632812 131229.359375 129.2491912841797 69351.6484375 129.2707977294922 121199.8828125 129.31275939941406 180559.921875 129.3544158935547 66477.8515625 135.04620361328125 91617.6484375 136.59461975097656 103918.2578125 136.89500427246094 70388.3125 136.8990020751953 109408.1953125 136.91456604003906 74738.5546875 136.9185028076172 115998.1484375 136.93869018554688 95187.9453125 136.9427947998047 158805.078125 136.94796752929688 108896.3828125 136.9523468017578 171687.5625 136.9630584716797 117320.578125 136.9668426513672 192510.640625 136.97218322753906 160961.265625 136.97682189941406 176168.4375 136.98165893554688 195050.328125 136.98660278320312 202998.59375 136.99122619628906 253636.421875 136.99667358398438 193902.109375 137.0009002685547 283581.28125 137.0059051513672 285215.15625 137.01089477539062 285478.75 137.01568603515625 331602.71875 137.02032470703125 403085.0 137.02540588378906 384778.21875 137.03070068359375 404681.5625 137.03468322753906 663265.1875 137.0400390625 468848.09375 137.04441833496094 415902.3125 137.06103515625 85981176.0 137.07870483398438 514239.25 137.08338928222656 560389.0 137.08863830566406 420575.375 137.09303283691406 485591.53125 137.09791564941406 419408.15625 137.10305786132812 322580.96875 137.1075897216797 345927.09375 137.11268615722656 283736.53125 137.11734008789062 271140.28125 137.1223907470703 233768.734375 137.12704467773438 249710.0625 137.13201904296875 220465.71875 137.13682556152344 195345.0625 137.14169311523438 187896.28125 137.1466064453125 168755.734375 137.15130615234375 175083.40625 137.15650939941406 134583.34375 137.16119384765625 145926.578125 137.1658172607422 184451.90625 137.18124389648438 87805.8125 137.18531799316406 124213.875 137.19583129882812 80934.46875 137.19970703125 128321.015625 137.24429321289062 75611.875 137.2481231689453 116393.6328125 138.4745635986328 62946.125 154.021484375 66348.609375 154.72125244140625 80208.2421875 155.4907684326172 69031.140625 162.9790496826172 74118.90625 162.98593139648438 96001.3125 162.99131774902344 80308.3671875 162.99917602539062 107039.5859375 163.0108184814453 111188.625 163.0402374267578 26437350.0 163.0681610107422 133922.046875 163.08053588867188 153119.71875 192.114501953125 123315.6484375 192.9363250732422 96291.453125 192.9617462158203 138399.0 192.98056030273438 205890.578125 193.01629638671875 148629.328125 193.05650329589844 175827.125 193.114501953125 181850.515625 193.1588592529297 89767.6953125 193.19052124023438 153282.859375 193.27108764648438 102297.21875 END IONS BEGIN IONS TITLE=CCMSLIB00006676066 PEPMASS=363.109161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676066 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676066 SCANS=693 85.27749633789062 3993.273193359375 85.3274154663086 4274.2919921875 85.3338851928711 9760.0400390625 92.46708679199219 7884.93408203125 92.47821807861328 4720.9453125 92.49208068847656 16616.275390625 92.50843811035156 8122.87109375 92.52161407470703 6612.57666015625 92.52864074707031 8204.4189453125 92.53421783447266 6321.8173828125 92.54827880859375 7334.36083984375 92.55311584472656 5627.19775390625 92.56377410888672 7111.15087890625 92.57232666015625 11265.419921875 92.58059692382812 5274.4560546875 92.5826416015625 5062.52001953125 92.5970230102539 8344.2412109375 92.60719299316406 4735.69677734375 92.62239837646484 4958.951171875 92.67253112792969 4362.97607421875 109.02925109863281 6344.2900390625 111.37393188476562 4062.7109375 112.9489974975586 4317.94384765625 116.55928802490234 4124.96923828125 121.02814483642578 4985.3046875 129.17747497558594 11019.6943359375 129.19192504882812 5986.61083984375 129.2158660888672 4827.88232421875 129.22781372070312 6814.0859375 129.2649688720703 11974.1357421875 129.27479553222656 5491.0478515625 129.3026123046875 3820.241455078125 129.3098907470703 4856.64306640625 137.06092834472656 173108.203125 143.1291961669922 3980.24951171875 155.92086791992188 4028.66552734375 157.4984130859375 3835.676025390625 163.04052734375 50769.171875 173.46206665039062 5046.81689453125 181.0177001953125 25608.91796875 181.0251922607422 32019.19921875 181.03163146972656 19001.662109375 181.0505828857422 3884371.5 181.07460021972656 13036.5908203125 192.20191955566406 7554.88720703125 192.95762634277344 11944.0107421875 192.98841857910156 7033.080078125 193.0754852294922 8009.55615234375 193.1065216064453 13460.1787109375 193.14080810546875 4945.0703125 193.1876983642578 7063.41845703125 193.32009887695312 4776.74462890625 199.41282653808594 6789.88427734375 200.250244140625 10584.1552734375 206.3827667236328 8286.9619140625 211.40029907226562 4095.729736328125 246.56390380859375 4384.96826171875 261.2005310058594 8483.4521484375 271.0337219238281 7552.6865234375 283.8634338378906 24984.341796875 308.373779296875 4502.92431640625 319.12548828125 3721.4501953125 319.1520080566406 4803.7412109375 319.263916015625 5798.37255859375 341.1614074707031 12494.6884765625 341.3421630859375 25882.57421875 349.1484680175781 5439.1650390625 354.00335693359375 14238.291015625 361.6972351074219 4715.908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676067 PEPMASS=385.090698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676067 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676067 SCANS=703 100.05201721191406 3697.976318359375 105.07610321044922 3985.36279296875 111.27694702148438 4280.2939453125 129.16184997558594 5995.828125 129.1757354736328 4950.4755859375 129.18540954589844 9812.443359375 129.19496154785156 8729.2138671875 129.20542907714844 7993.96923828125 129.22372436523438 6779.80224609375 129.23764038085938 7032.18603515625 129.24790954589844 7845.4658203125 129.27134704589844 5838.26904296875 129.31321716308594 7402.52099609375 129.3500213623047 4289.48779296875 137.06097412109375 54040.796875 150.03623962402344 4227.64697265625 155.63037109375 5125.40380859375 163.03990173339844 21153.224609375 164.89602661132812 4430.1025390625 181.0506591796875 445845.84375 192.96127319335938 7069.3193359375 192.97991943359375 13687.1943359375 193.02674865722656 5517.06298828125 193.0524139404297 10976.2001953125 193.1138458251953 10414.41015625 193.13990783691406 6378.18212890625 193.19337463378906 9962.146484375 200.25289916992188 9314.3359375 203.03262329101562 68691.640625 206.38580322265625 5254.5634765625 207.88697814941406 3942.8203125 211.54598999023438 4372.166015625 226.1424102783203 4346.88134765625 246.63975524902344 3732.123291015625 250.5568084716797 4392.73193359375 261.2071533203125 6388.87109375 271.02886962890625 4863.18603515625 283.8631591796875 24862.486328125 319.1250305175781 6813.78955078125 319.20074462890625 4235.9912109375 319.2419128417969 4246.92724609375 341.1737976074219 8362.9208984375 341.2689514160156 7272.7685546875 341.3102111816406 28616.201171875 349.1499938964844 4449.470703125 353.8466491699219 5069.90625 353.8930969238281 5006.9130859375 354.0185546875 5882.72265625 363.6914367675781 3972.1591796875 367.0622863769531 9526.990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676068 PEPMASS=181.050674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676068 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676068 SCANS=689 53.32973098754883 41791.94140625 54.04975509643555 49729.9609375 54.052764892578125 117485.2109375 54.061302185058594 94027.5390625 54.06447982788086 207725.671875 54.067359924316406 157109.640625 54.06949996948242 126540.7421875 54.07625198364258 323427.59375 54.08146667480469 157422.5 54.08401107788086 221503.71875 54.08683395385742 233899.6875 54.09018325805664 233169.734375 54.09590148925781 179572.78125 54.097923278808594 144695.40625 54.10141372680664 54592.55078125 54.1046142578125 119263.5 54.107242584228516 154202.9375 54.1096076965332 198340.546875 54.11555862426758 157265.125 54.12097930908203 66779.9140625 54.12389373779297 141880.140625 54.126731872558594 136198.28125 54.13022994995117 83175.3359375 54.133060455322266 85370.4296875 54.13551712036133 144617.0625 54.13812255859375 92112.4296875 54.141849517822266 112350.578125 54.14461135864258 70798.15625 54.14705276489258 154135.28125 54.14982223510742 63747.7890625 54.153282165527344 80192.0625 54.15605545043945 93796.296875 54.158756256103516 116480.828125 54.16143035888672 71644.8828125 54.16497802734375 77860.671875 54.16766357421875 55809.91796875 54.17021942138672 72821.9765625 54.18203353881836 45676.16796875 54.19064712524414 54153.296875 67.76305389404297 40874.76171875 69.42041778564453 62644.90234375 69.43683624267578 102001.6640625 69.44188690185547 81833.9296875 69.44569396972656 61952.1328125 69.44886779785156 78323.78125 69.45454406738281 156986.15625 69.46133422851562 136113.234375 69.46529388427734 142873.140625 69.47020721435547 142701.109375 69.47776794433594 136368.0 69.48222351074219 135607.453125 69.4858627319336 121249.6171875 69.49474334716797 116902.5078125 69.49891662597656 66331.4453125 69.5029296875 85952.6796875 69.50679779052734 51578.42578125 69.51066589355469 136561.296875 69.51721954345703 53276.9921875 69.52005004882812 61142.44921875 69.52386474609375 54365.58984375 69.52794647216797 88130.1640625 69.53279113769531 75036.890625 69.54067993164062 79313.8203125 69.54512023925781 72361.03125 69.55351257324219 61951.859375 69.5595474243164 64680.69921875 69.5609130859375 66076.546875 70.96589660644531 78767.6328125 71.01426696777344 536573.625 83.62935638427734 57877.015625 85.30989837646484 39996.8671875 85.31587219238281 137716.9375 85.33000183105469 60353.6328125 85.9646987915039 43509.8359375 92.45012664794922 64862.18359375 92.4611587524414 111270.359375 92.47260284423828 123625.484375 92.47867584228516 121882.296875 92.48597717285156 122932.5 92.49895477294922 103172.28125 92.50495147705078 83719.2265625 92.51136779785156 48135.72265625 92.5238265991211 78059.5078125 92.54911041259766 129251.015625 92.55742645263672 53867.43359375 92.56832122802734 51691.6953125 92.57533264160156 70476.140625 92.6006851196289 43050.875 93.07122802734375 64770.90234375 109.02976989746094 5803167.5 111.289794921875 54015.38671875 121.02986907958984 2130284.25 121.40817260742188 40517.98828125 129.12879943847656 48076.01171875 129.1459197998047 63856.46875 129.15499877929688 72735.5078125 129.169677734375 63162.76953125 129.1776123046875 82042.515625 129.1893768310547 105142.546875 129.19918823242188 60646.9765625 129.23121643066406 71847.6796875 129.2415313720703 47843.3671875 129.27392578125 79441.0625 129.2850341796875 56241.48046875 129.30581665039062 55330.859375 136.87062072753906 54513.08984375 136.87486267089844 58381.3359375 136.8995819091797 69342.546875 136.90382385253906 76497.2578125 136.91876220703125 72802.53125 136.9234619140625 86756.5 136.93760681152344 119919.5625 136.94349670410156 77456.796875 136.94744873046875 113689.40625 136.9628143310547 80099.2421875 136.96701049804688 114235.1640625 136.9720001220703 119630.46875 136.9767303466797 135143.046875 136.9817352294922 126444.5859375 136.9868927001953 123734.390625 136.99111938476562 183697.90625 136.99644470214844 144291.265625 137.00112915039062 166156.90625 137.00599670410156 190886.25 137.0106658935547 224295.0 137.01560974121094 233270.21875 137.02090454101562 228550.6875 137.02505493164062 350426.4375 137.03036499023438 287003.875 137.03521728515625 335760.59375 137.03961181640625 426798.625 137.04502868652344 205030.5625 137.06103515625 59716204.0 137.07846069335938 447548.3125 137.0836944580078 312267.1875 137.08831787109375 335685.125 137.09295654296875 364078.21875 137.0981903076172 256187.078125 137.10276794433594 261056.15625 137.10780334472656 213785.46875 137.1126708984375 192848.75 137.11737060546875 196278.6875 137.12228393554688 174576.703125 137.12693786621094 186173.640625 137.1326904296875 119430.0390625 137.13662719726562 157904.28125 137.1416015625 145611.4375 137.14666748046875 118966.21875 137.15147399902344 105814.828125 137.15621948242188 109642.0390625 137.16114807128906 102993.4765625 137.1661376953125 96482.3671875 137.1706085205078 105926.7421875 137.17605590820312 80685.15625 137.18032836914062 93002.9921875 137.19522094726562 74978.3046875 137.19972229003906 93817.5390625 137.21417236328125 99811.7734375 162.97357177734375 51363.75 162.98048400878906 66979.71875 162.9875946044922 58396.8828125 162.99899291992188 90524.3203125 163.01156616210938 105086.15625 163.0402374267578 18042640.0 163.0620880126953 107215.9296875 163.07334899902344 82071.0546875 163.07907104492188 69533.6171875 163.0869598388672 78824.7734375 182.58604431152344 54400.3984375 184.72206115722656 40832.93359375 192.17575073242188 45140.9921875 192.2170867919922 43294.0078125 192.88710021972656 70108.1484375 192.92222595214844 119030.671875 192.9610137939453 111641.3359375 192.9789581298828 95579.5390625 192.9993133544922 108277.2265625 193.05723571777344 104978.53125 193.07496643066406 74613.421875 193.13624572753906 89982.203125 193.15234375 51357.3828125 193.19467163085938 66854.0625 193.2152862548828 48629.90234375 193.4540252685547 44243.91015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676069 PEPMASS=363.109161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676069 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676069 SCANS=693 85.30830383300781 5506.64990234375 85.31562042236328 3174.861328125 85.3213882446289 10145.498046875 92.45555114746094 6761.0322265625 92.47266387939453 8747.08203125 92.48117065429688 9482.705078125 92.48580169677734 6834.63330078125 92.495361328125 10195.2333984375 92.5020523071289 9181.7314453125 92.51123046875 6539.2822265625 92.51759338378906 5491.23486328125 92.52660369873047 6300.4736328125 92.53524780273438 5238.68603515625 92.55709838867188 7830.63525390625 92.58329772949219 6633.48681640625 92.58737182617188 5086.77880859375 92.61006927490234 4114.4208984375 92.61450958251953 4627.67822265625 109.02943420410156 6956.1357421875 121.02955627441406 8463.4560546875 129.14407348632812 5999.92236328125 129.15846252441406 8694.0625 129.16648864746094 7164.71142578125 129.18203735351562 4745.23486328125 129.1977996826172 7509.1982421875 129.2087860107422 7294.35107421875 129.22108459472656 6373.6533203125 129.24456787109375 6780.3974609375 129.2686767578125 4086.8486328125 129.28366088867188 5957.89013671875 129.32565307617188 5388.74267578125 129.33409118652344 4175.0703125 137.0609893798828 181331.46875 163.04034423828125 46080.5 167.17233276367188 4155.70068359375 180.96607971191406 17980.982421875 180.97335815429688 11893.1689453125 180.9807891845703 19723.103515625 180.98789978027344 17968.6015625 181.02499389648438 26807.87109375 181.05059814453125 4077606.0 181.06735229492188 13279.357421875 192.92384338378906 8605.0107421875 192.93844604492188 14619.0185546875 192.97215270996094 6571.34765625 193.01229858398438 7738.9453125 193.0721893310547 9287.177734375 193.10028076171875 4592.5302734375 193.12950134277344 5105.47412109375 193.14981079101562 7408.287109375 193.16319274902344 4563.37109375 199.39231872558594 5649.841796875 200.24224853515625 8641.9951171875 206.38922119140625 6488.8232421875 261.21368408203125 7686.3505859375 271.0010681152344 3424.13916015625 271.02435302734375 6257.875 283.8642883300781 21806.234375 307.9526672363281 4052.522705078125 319.0065612792969 5036.00341796875 319.0577392578125 6790.96435546875 341.2410888671875 7858.11962890625 341.2868347167969 25345.990234375 341.3936462402344 5571.982421875 353.8384704589844 6471.6005859375 353.9945068359375 6951.03125 END IONS BEGIN IONS TITLE=CCMSLIB00006676070 PEPMASS=385.090759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676070 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676070 SCANS=690 108.38221740722656 3299.479736328125 112.05054473876953 3931.273193359375 114.33340454101562 4191.71533203125 116.18206787109375 3721.615478515625 121.02957916259766 5962.46630859375 129.12777709960938 4757.07421875 129.1494598388672 11181.744140625 129.15968322753906 6390.11328125 129.19308471679688 10256.298828125 129.22084045410156 6053.89599609375 129.22792053222656 6753.59423828125 129.24900817871094 4313.22998046875 129.30711364746094 6229.53857421875 129.39056396484375 4271.619140625 137.06101989746094 96888.328125 148.34884643554688 4381.56005859375 161.55162048339844 4163.17724609375 163.04010009765625 30659.35546875 167.16433715820312 4303.20263671875 178.0397491455078 4147.18701171875 181.05064392089844 823049.3125 191.08200073242188 10575.037109375 191.1009063720703 14792.9033203125 191.11480712890625 18071.556640625 191.68519592285156 3806.106689453125 192.17367553710938 4704.21533203125 192.18556213378906 4364.85107421875 192.9029083251953 4742.849609375 192.9210205078125 7319.166015625 192.93865966796875 5622.77734375 192.96047973632812 6583.62451171875 192.99462890625 9281.45703125 193.01585388183594 7568.89599609375 193.04220581054688 9751.3427734375 193.0868377685547 6820.65673828125 193.16925048828125 8516.4599609375 193.19091796875 4866.142578125 193.24612426757812 5937.93212890625 194.6193084716797 4753.986328125 200.24371337890625 10718.31640625 203.03248596191406 131890.90625 214.13377380371094 4435.07373046875 261.21148681640625 5366.6640625 271.0134582519531 10957.828125 283.8641662597656 20269.92578125 284.0465087890625 5243.21826171875 289.8418273925781 4018.261474609375 291.72747802734375 4820.943359375 319.01824951171875 6335.56640625 319.22052001953125 6087.30517578125 341.1607971191406 6812.77685546875 341.292236328125 29501.533203125 353.94091796875 3334.6728515625 353.97979736328125 11741.71875 367.0629577636719 12990.5498046875 376.7288818359375 5162.4033203125 384.50445556640625 4896.73046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676071 PEPMASS=181.05072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676071 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676071 SCANS=692 52.28059005737305 5520.53271484375 54.076236724853516 6481.2744140625 54.078834533691406 13950.3046875 54.08214569091797 8942.98828125 54.08478927612305 8061.24267578125 54.08780288696289 21044.9765625 54.09052276611328 26353.013671875 54.09379196166992 26871.095703125 54.10014724731445 27285.349609375 54.10226058959961 29624.697265625 54.106666564941406 29098.345703125 54.11172866821289 17291.43359375 54.116424560546875 30773.322265625 54.12086868286133 29418.05078125 54.1239013671875 30850.369140625 54.128883361816406 26275.7578125 54.140113830566406 25068.892578125 54.144222259521484 15713.849609375 54.14786911010742 11649.0537109375 54.149044036865234 11059.43359375 54.15164566040039 25066.33984375 54.155426025390625 8013.02734375 54.160789489746094 15307.2197265625 54.163490295410156 21560.103515625 54.166316986083984 12885.5205078125 54.16937255859375 9972.3955078125 54.17213821411133 15955.6279296875 54.175174713134766 17931.3125 54.177738189697266 10867.6982421875 54.18372344970703 12827.7353515625 54.1866340637207 14728.490234375 54.18935012817383 9804.3408203125 54.19208526611328 5860.43212890625 54.19550323486328 8335.76171875 54.20081329345703 9758.0087890625 54.210296630859375 6106.4482421875 54.212162017822266 4470.49365234375 54.215553283691406 5123.03271484375 54.36863708496094 5464.81982421875 65.07786560058594 5084.869140625 65.09540557861328 5662.15283203125 69.45738220214844 7638.2099609375 69.47002410888672 11344.048828125 69.47482299804688 15476.5439453125 69.47840881347656 11938.7529296875 69.48748016357422 19850.833984375 69.49449920654297 20960.392578125 69.5010986328125 7273.9658203125 69.50420379638672 7601.20263671875 69.5074691772461 19446.814453125 69.51411437988281 18878.89453125 69.5219497680664 17852.7578125 69.52568817138672 14159.544921875 69.5311050415039 8731.876953125 69.54207611083984 12717.578125 69.54753112792969 13612.03125 69.55517578125 9670.9609375 69.55929565429688 8658.6982421875 69.56388854980469 7714.24072265625 69.57221984863281 13425.7490234375 69.57695770263672 9178.0205078125 69.58018493652344 6626.69921875 69.58890533447266 11808.11328125 69.59384155273438 6685.82470703125 69.59715270996094 7048.80224609375 69.60557556152344 6893.8017578125 70.96571350097656 6529.87841796875 71.0142593383789 119417.921875 72.8663330078125 5180.19091796875 85.31858825683594 18595.734375 85.32518768310547 7283.3994140625 86.65303802490234 5600.11767578125 92.48562622070312 6539.4111328125 92.50787353515625 10136.9013671875 92.51852416992188 12860.5693359375 92.53135681152344 10791.904296875 92.53657531738281 13641.072265625 92.54202270507812 11709.9033203125 92.54631042480469 8716.5263671875 92.55914306640625 12523.7373046875 92.57133483886719 7856.26611328125 92.58863067626953 6502.86865234375 92.59742736816406 5828.1064453125 92.60942840576172 9470.0673828125 92.61781311035156 6198.50732421875 92.62281799316406 5243.1669921875 92.62942504882812 6547.609375 92.63592529296875 11024.705078125 92.64944458007812 6769.26953125 93.07133483886719 32345.78515625 95.05070495605469 18645.689453125 106.75479125976562 6436.466796875 109.01066589355469 8638.9609375 109.01371002197266 6044.64892578125 109.02986907958984 1514617.625 109.03730773925781 15177.876953125 109.04141235351562 8894.330078125 113.54580688476562 5271.0703125 121.02995300292969 571991.75 129.1644287109375 5412.2412109375 129.18580627441406 5477.87841796875 129.2069854736328 9025.3857421875 129.2189178466797 10034.708984375 129.23915100097656 14622.1865234375 129.2530975341797 7867.814453125 129.27293395996094 11072.7861328125 129.28163146972656 9478.0732421875 129.2978515625 5812.15478515625 129.305419921875 7435.85009765625 129.3484344482422 8518.7177734375 129.3931121826172 7429.15478515625 135.0467529296875 9477.376953125 136.79725646972656 14229.5810546875 136.8031005859375 7103.3681640625 136.80722045898438 10806.9814453125 136.84129333496094 10841.1806640625 136.8458709716797 13586.5322265625 136.8512420654297 10657.728515625 136.85557556152344 13343.0234375 136.86582946777344 11476.943359375 136.8699951171875 16046.2255859375 136.8753662109375 13061.564453125 136.87991333007812 17724.998046875 136.8849639892578 13400.69140625 136.8895263671875 15528.013671875 136.8943634033203 17031.826171875 136.89956665039062 14751.9423828125 136.90396118164062 19831.09375 136.9093017578125 15502.2841796875 136.91363525390625 21285.587890625 136.91920471191406 17246.205078125 136.92327880859375 23891.6875 136.9287567138672 16139.5517578125 136.9330291748047 22695.076171875 136.9382781982422 19916.392578125 136.94284057617188 23937.646484375 136.94775390625 25614.029296875 136.95262145996094 30323.41796875 136.95741271972656 23616.16796875 136.96238708496094 25423.291015625 136.96701049804688 31338.921875 136.9720458984375 29839.029296875 136.9768829345703 31447.8359375 136.98158264160156 36553.65625 136.98667907714844 34306.46484375 136.9913787841797 40386.9296875 136.99609375 48400.8046875 137.00143432617188 40524.1953125 137.00575256347656 53200.44921875 137.01080322265625 54012.7109375 137.0156707763672 60884.5546875 137.02035522460938 67320.59375 137.02566528320312 64774.6015625 137.0299835205078 89309.375 137.03509521484375 88108.5625 137.03970336914062 105363.5546875 137.0458984375 51611.51171875 137.06109619140625 14466161.0 137.07833862304688 123712.8125 137.08363342285156 82450.34375 137.0882568359375 87066.6875 137.0933074951172 72403.8359375 137.0978546142578 78714.2109375 137.1029510498047 61945.58203125 137.10768127441406 59692.90625 137.1126708984375 49607.1875 137.1175079345703 48026.4296875 137.12217712402344 53173.6015625 137.12716674804688 38654.83984375 137.1320343017578 37518.4609375 137.1367645263672 38986.55078125 137.141845703125 31436.5 137.14649963378906 33903.9921875 137.15138244628906 33453.76953125 137.156494140625 25212.244140625 137.16102600097656 30419.484375 137.16587829589844 29376.068359375 137.1710205078125 22632.21875 137.1757049560547 23019.62890625 137.18072509765625 21070.83203125 137.18516540527344 26073.509765625 137.1907196044922 17819.4375 137.1949920654297 25116.455078125 137.1999969482422 17922.23046875 137.20497131347656 18983.30859375 137.20965576171875 18896.4296875 137.21435546875 19243.205078125 137.22021484375 12299.3291015625 137.22409057617188 18574.224609375 137.2289581298828 18993.583984375 137.23464965820312 12970.3193359375 137.23870849609375 16459.630859375 137.24359130859375 14307.490234375 137.24871826171875 13655.3447265625 137.25318908691406 16454.0703125 137.25912475585938 9351.1376953125 137.26290893554688 14822.4375 137.2681884765625 11854.37890625 137.27268981933594 14664.5810546875 137.27871704101562 8637.404296875 137.28231811523438 14257.783203125 137.29751586914062 9293.224609375 137.30178833007812 13554.6455078125 137.3211669921875 12409.0673828125 137.32691955566406 7747.87109375 137.33099365234375 11663.0068359375 137.3417510986328 6169.4345703125 137.34556579589844 10699.9111328125 137.37460327148438 13488.46875 137.381103515625 5000.27294921875 137.38449096679688 9878.224609375 137.5260772705078 17060.599609375 139.4971466064453 7199.7880859375 143.59449768066406 5742.623046875 162.9173583984375 9618.888671875 162.9255828857422 5772.50537109375 162.93626403808594 9649.5751953125 162.94908142089844 9946.46875 162.95648193359375 9659.138671875 162.9683380126953 12941.1123046875 162.98060607910156 13462.0556640625 162.9929656982422 13898.0693359375 162.99838256835938 17085.306640625 163.00538635253906 21092.943359375 163.0126953125 25459.3203125 163.02432250976562 14666.4072265625 163.0403289794922 4382419.5 163.06289672851562 28284.970703125 163.07400512695312 20883.943359375 163.0867919921875 18864.970703125 163.09454345703125 13334.525390625 163.10537719726562 14097.673828125 163.11875915527344 12753.013671875 163.12899780273438 7146.28369140625 163.13754272460938 11636.1640625 163.14549255371094 6040.9697265625 163.1559600830078 7586.5087890625 163.1638641357422 7444.921875 167.17295837402344 8193.2275390625 173.4723663330078 6069.126953125 180.98806762695312 23339.078125 180.99533081054688 18311.904296875 181.0176239013672 31019.57421875 181.02471923828125 19711.2890625 181.05079650878906 4496958.0 181.0682830810547 28255.775390625 181.07656860351562 35043.41015625 181.08322143554688 26506.96875 182.05357360839844 26599.609375 192.21214294433594 13650.4755859375 192.98553466796875 7461.78271484375 193.00791931152344 12766.650390625 193.02841186523438 8978.0634765625 193.0491180419922 14375.7529296875 193.0769500732422 16599.234375 193.10858154296875 11453.7373046875 193.12464904785156 11182.986328125 193.16944885253906 13707.486328125 193.2465362548828 11422.591796875 193.40341186523438 7537.8369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676072 PEPMASS=363.108826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676072 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676072 SCANS=694 85.30229187011719 4822.99169921875 85.31553649902344 15549.7783203125 85.32862091064453 4755.87548828125 92.2507553100586 3813.068115234375 92.50567626953125 11549.3681640625 92.51480102539062 3944.6201171875 92.5203628540039 8805.52734375 92.52995300292969 12161.455078125 92.53705596923828 7874.98583984375 92.54280853271484 6438.21875 92.56134796142578 10647.44921875 92.57279968261719 6113.34912109375 92.5807113647461 6980.69384765625 92.59384155273438 8156.1884765625 92.6202163696289 6883.89892578125 92.63566589355469 4816.0283203125 92.64192199707031 4889.806640625 92.66895294189453 5481.6640625 109.0296401977539 6010.80810546875 118.41036224365234 4136.24560546875 127.19561767578125 4804.65087890625 129.19850158691406 4442.08349609375 129.21005249023438 6278.4482421875 129.21788024902344 6950.23583984375 129.23150634765625 9432.1826171875 129.2636260986328 7045.73095703125 129.27352905273438 6371.85595703125 129.2874755859375 6400.96826171875 129.30108642578125 7522.75732421875 129.33168029785156 6485.88818359375 131.11233520507812 3991.827880859375 137.0609588623047 132886.703125 141.39813232421875 5054.93603515625 146.41046142578125 5185.9560546875 163.0401153564453 37503.078125 181.00302124023438 16992.416015625 181.010009765625 20989.431640625 181.0250701904297 20714.8515625 181.0319366455078 8861.380859375 181.05059814453125 3149856.5 185.6954345703125 4770.09716796875 192.14349365234375 6549.0849609375 192.99163818359375 5213.4462890625 193.00816345214844 6419.73779296875 193.04275512695312 7392.45654296875 193.07003784179688 3678.079345703125 193.09083557128906 6817.76611328125 193.15447998046875 11418.4853515625 193.1779327392578 5979.26611328125 193.19973754882812 6124.6611328125 193.25146484375 5074.44775390625 193.29232788085938 5772.44287109375 193.3595428466797 7672.486328125 193.45265197753906 5006.619140625 198.0660858154297 4161.60546875 199.385986328125 7570.88330078125 200.23550415039062 7891.0439453125 206.3817901611328 5900.44580078125 208.2588653564453 4085.09423828125 232.0840301513672 4138.23388671875 232.18690490722656 3774.25439453125 241.57366943359375 4072.812744140625 261.2015686035156 8288.6982421875 270.9483947753906 7797.26806640625 283.8638916015625 21741.087890625 319.01873779296875 5933.00537109375 319.19195556640625 4348.4794921875 341.162109375 11858.37109375 341.2629699707031 27337.685546875 349.1644592285156 4988.349609375 353.897216796875 12345.201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676073 PEPMASS=385.091125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_24_dihydroxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_24_dihydroxyphenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=HMCMTJPPXSGYJY-UHFFFAOYSA-N PUBMED=96384.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676073 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676073 SCANS=697 96.79126739501953 4139.72216796875 102.3936538696289 3929.1650390625 129.16256713867188 4378.09228515625 129.19117736816406 5576.43994140625 129.211181640625 8131.9560546875 129.2336883544922 7295.25390625 129.28195190429688 6892.33740234375 129.28570556640625 6823.09912109375 129.29574584960938 5173.13671875 129.3292999267578 6565.58056640625 129.41468811035156 4396.11181640625 136.3177490234375 3564.5712890625 137.06094360351562 80784.6875 155.3463134765625 4662.26318359375 163.03956604003906 29788.8203125 173.4988250732422 5718.7763671875 181.05055236816406 683825.9375 191.07489013671875 6960.9375 191.08642578125 10921.4990234375 191.09970092773438 14257.3671875 191.1190643310547 17144.4609375 191.15167236328125 3991.253662109375 192.08975219726562 6140.0419921875 192.2419891357422 5175.60498046875 192.96084594726562 6598.5107421875 192.98020935058594 9924.626953125 193.00079345703125 10754.001953125 193.03375244140625 8207.2958984375 193.06175231933594 4253.59619140625 193.087646484375 7639.3974609375 193.10281372070312 7576.259765625 193.15432739257812 9054.986328125 193.2304229736328 10868.7470703125 193.30996704101562 5743.0869140625 200.236572265625 10758.9658203125 203.0323028564453 105141.7734375 206.38525390625 6020.06640625 232.11358642578125 5693.05029296875 233.2593994140625 4145.33544921875 261.21142578125 6433.3310546875 271.0928649902344 12728.697265625 271.1394958496094 4400.91259765625 283.8629455566406 22914.98828125 319.0231628417969 4358.7744140625 319.1116638183594 7518.36279296875 319.177734375 6288.49755859375 319.2108154296875 3815.0224609375 319.3142395019531 6216.31982421875 341.1698303222656 14497.9111328125 341.28515625 25827.83984375 354.0762939453125 14085.11328125 367.0610046386719 13806.2138671875 367.0932922363281 4657.3271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676074 PEPMASS=179.071411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676074 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676074 SCANS=1862 53.44235610961914 6970.27685546875 53.4456901550293 5324.19921875 53.4468879699707 4095.17626953125 53.450233459472656 4125.712890625 53.45682907104492 10192.3994140625 53.459468841552734 5467.25830078125 53.46210861206055 13508.84765625 53.466026306152344 8359.4013671875 53.4683723449707 22287.015625 53.47041320800781 16985.2109375 53.472991943359375 25591.955078125 53.47970962524414 32314.814453125 53.48177719116211 23627.8515625 53.486122131347656 23069.8046875 53.48979568481445 9436.8212890625 53.49409866333008 13997.6572265625 53.49717712402344 7291.45263671875 53.49967956542969 14086.63671875 53.50279998779297 12906.150390625 53.50520706176758 11404.03125 53.508670806884766 19759.7734375 53.51348876953125 17034.08984375 53.5172233581543 9148.607421875 53.52193832397461 14101.8154296875 53.524681091308594 12928.40234375 53.52846145629883 4051.78662109375 53.5303955078125 6897.97412109375 53.53330612182617 17814.15625 53.53616714477539 5034.9287109375 53.53910446166992 3581.185302734375 53.541648864746094 8381.759765625 53.54456329345703 15271.3271484375 53.55344009399414 3860.883056640625 53.5561408996582 12772.43359375 53.564239501953125 4351.3515625 53.56734085083008 9481.630859375 53.575408935546875 3720.8486328125 53.57902908325195 7068.16455078125 53.589874267578125 5275.12060546875 55.381099700927734 4101.6513671875 57.77236557006836 4370.4775390625 65.34698486328125 4018.7861328125 65.59288024902344 4605.12548828125 68.65631103515625 5815.17822265625 68.67170715332031 8456.822265625 68.6756362915039 11457.484375 68.67919158935547 11821.6708984375 68.68492889404297 6814.482421875 68.68862915039062 15069.8095703125 68.69233703613281 17521.19921875 68.69950103759766 12473.1298828125 68.70347595214844 9964.4267578125 68.70813751220703 9204.0419921875 68.71356201171875 10537.1123046875 68.71688079833984 4710.01318359375 68.72303009033203 10222.6015625 68.72650146484375 8947.8232421875 68.73039245605469 4997.97216796875 68.73700714111328 7475.275390625 68.74344635009766 4434.51708984375 68.74594116210938 6313.92431640625 68.7503890991211 10708.4482421875 68.76638793945312 7876.84375 68.77896881103516 5967.70166015625 68.78311920166016 4832.50341796875 68.79949188232422 5392.69970703125 68.81591796875 4906.0048828125 69.57061004638672 4724.56005859375 77.52383422851562 3200.946044921875 85.41656494140625 14996.28125 89.1136245727539 4987.14990234375 90.62328338623047 3997.531494140625 91.42353057861328 4786.10888671875 91.43003845214844 7044.013671875 91.44297790527344 11007.669921875 91.44845581054688 13879.705078125 91.46293640136719 7562.29443359375 91.46588134765625 7697.22216796875 91.47395324707031 9550.47265625 91.48299407958984 7965.6455078125 91.49805450439453 7515.802734375 91.50208282470703 6876.2646484375 91.5105972290039 5500.79736328125 91.5186538696289 7419.28759765625 91.53103637695312 4668.1708984375 91.5372543334961 6070.29248046875 91.54418182373047 6278.93896484375 91.55692291259766 6569.2646484375 91.58259582519531 4920.0400390625 91.58924102783203 4211.25439453125 91.66541290283203 4590.12060546875 94.4556884765625 4193.34619140625 106.49683380126953 3648.20849609375 113.90938568115234 4163.078125 115.64240264892578 4427.216796875 119.04989624023438 8886.0849609375 120.45901489257812 4238.6376953125 121.24356079101562 3503.10595703125 122.12474060058594 4116.39599609375 123.36923217773438 5007.44970703125 124.40241241455078 3501.533447265625 127.71553802490234 11851.4951171875 127.72669982910156 8972.1123046875 127.7462387084961 6770.4912109375 127.75665283203125 8283.4794921875 127.81257629394531 5571.3642578125 127.82161712646484 6045.63037109375 127.829345703125 4835.349609375 127.87326049804688 4612.39892578125 128.15444946289062 4658.72265625 133.35922241210938 3782.593994140625 147.48377990722656 3996.67529296875 161.79234313964844 4387.63330078125 167.28700256347656 4316.8759765625 172.1295623779297 3870.533447265625 173.26661682128906 4405.375 173.3495635986328 3956.511962890625 174.0266571044922 4394.796875 178.1977996826172 3787.742431640625 188.13760375976562 4187.166015625 190.76837158203125 6959.35693359375 190.79014587402344 11670.9580078125 190.82093811035156 8780.6396484375 190.84051513671875 10916.4501953125 190.86402893066406 5665.4228515625 190.8824920654297 3935.24755859375 190.89431762695312 7131.998046875 190.9389190673828 9945.076171875 190.95643615722656 4020.275634765625 190.97476196289062 8673.548828125 191.01722717285156 7365.3798828125 191.04954528808594 8556.8544921875 191.9873504638672 4761.255859375 199.61366271972656 7442.04443359375 200.50347900390625 10109.142578125 206.53170776367188 5192.08935546875 233.07054138183594 4139.96240234375 261.3847351074219 8614.96484375 269.3152160644531 4729.65673828125 270.4735412597656 4701.3310546875 270.73089599609375 10130.7177734375 273.6112976074219 5209.22412109375 279.9664001464844 4255.97412109375 283.8631591796875 20527.28125 283.9593200683594 5483.00634765625 284.47332763671875 3816.682861328125 286.5667419433594 4398.189453125 286.8373107910156 3916.829345703125 315.3697204589844 4277.65576171875 315.50640869140625 7636.82666015625 315.7422180175781 3723.33837890625 328.9017028808594 3866.140625 341.39984130859375 10545.8046875 341.6666564941406 27845.84765625 353.30450439453125 4405.0712890625 353.6100158691406 12991.58984375 363.472900390625 4685.08740234375 377.3187561035156 4325.5712890625 464.68426513671875 11765.134765625 475.0745849609375 6924.03564453125 481.30316162109375 8136.64794921875 497.8152160644531 5031.296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676075 PEPMASS=359.148346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676075 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676075 SCANS=1166 85.39624786376953 12231.392578125 85.40956115722656 4822.79931640625 91.36441040039062 8588.3427734375 91.38099670410156 8184.64794921875 91.38816833496094 12953.9970703125 91.39362335205078 9563.6669921875 91.40196228027344 9060.7958984375 91.40506744384766 6359.2568359375 91.42537689208984 5175.6826171875 91.43145751953125 8287.51953125 91.43841552734375 7366.048828125 91.45545959472656 4057.835693359375 91.46454620361328 6573.685546875 91.48216247558594 6847.2802734375 91.48831939697266 6024.9501953125 91.53215789794922 5467.73046875 91.538818359375 5214.951171875 99.87391662597656 3741.761962890625 116.4612808227539 4711.8271484375 127.62570190429688 5274.08642578125 127.6411361694336 11800.5244140625 127.6598892211914 7645.703125 127.68290710449219 10959.185546875 127.69825744628906 7817.92724609375 127.71520233154297 7441.02587890625 127.74239349365234 4490.20068359375 127.76054382324219 6339.76708984375 127.77599334716797 5557.45947265625 127.78607940673828 5198.09716796875 127.79608154296875 4637.54833984375 160.4368896484375 3565.37890625 179.0712432861328 50769.53515625 190.65476989746094 12291.1884765625 190.72987365722656 12252.814453125 190.79588317871094 3970.71728515625 190.8241729736328 8552.6005859375 190.8424072265625 4684.81689453125 190.8697967529297 4810.11572265625 190.89822387695312 7913.9482421875 190.92100524902344 5319.4892578125 190.99462890625 5344.75048828125 191.88482666015625 3545.668212890625 191.97373962402344 5843.49072265625 199.6070556640625 7885.9287109375 200.50079345703125 10598.4306640625 206.51724243164062 5568.8095703125 226.37261962890625 4205.12255859375 255.67848205566406 3964.543701171875 259.32733154296875 4387.8603515625 261.3743591308594 7660.5576171875 270.6768798828125 4957.92529296875 270.7162780761719 9205.5068359375 282.1026306152344 3459.27978515625 283.86199951171875 22719.8828125 315.1501770019531 5053.306640625 315.26885986328125 5129.6865234375 315.5379943847656 4602.2353515625 328.31988525390625 4313.44970703125 341.38824462890625 9199.6025390625 341.52325439453125 6786.44482421875 341.5851135253906 27010.39453125 353.5203552246094 6007.24169921875 353.58380126953125 8030.283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676076 PEPMASS=179.071075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676076 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676076 SCANS=1168 53.31277084350586 7681.46630859375 53.32371139526367 20184.328125 53.32524490356445 17524.93359375 53.329078674316406 8900.0068359375 53.33574295043945 30980.1640625 53.338462829589844 10050.638671875 53.34049987792969 12398.9404296875 53.34286117553711 15967.1708984375 53.34716033935547 13314.74609375 53.35020446777344 23015.1015625 53.35661315917969 27958.720703125 53.35952377319336 8737.9033203125 53.36219787597656 15001.8017578125 53.36553192138672 13028.544921875 53.369956970214844 16696.53515625 53.374305725097656 15943.1416015625 53.37714385986328 6816.43017578125 53.3796272277832 8209.634765625 53.382606506347656 15870.41796875 53.38515853881836 12182.3984375 53.3862190246582 11760.357421875 53.39458465576172 18506.251953125 53.40335464477539 7627.76513671875 53.40595626831055 20134.458984375 53.41130065917969 5009.96240234375 53.414512634277344 8464.736328125 53.41737747192383 16412.779296875 53.425716400146484 7492.67138671875 53.42859649658203 14313.009765625 53.43736267089844 5395.97119140625 53.4403076171875 9670.4765625 53.45146942138672 8140.25732421875 53.45941162109375 3933.429931640625 53.46295928955078 4117.24169921875 54.61491775512695 3614.435302734375 57.60441970825195 3200.8935546875 61.74085998535156 3708.64453125 61.76837921142578 3996.345947265625 62.31191635131836 3506.53466796875 66.98602294921875 4191.55517578125 68.487060546875 9617.796875 68.49189758300781 4583.4716796875 68.50316619873047 19415.271484375 68.50898742675781 11895.2783203125 68.51599884033203 8636.8525390625 68.51946258544922 12416.0498046875 68.5261001586914 13928.865234375 68.53315734863281 10133.08203125 68.54541778564453 8122.1103515625 68.55077362060547 9814.2958984375 68.55768585205078 11521.72265625 68.57098388671875 5138.61865234375 68.57453155517578 9621.978515625 68.58466339111328 9210.7421875 68.58843994140625 5798.92236328125 68.591064453125 6002.72265625 68.59809112548828 3994.83935546875 68.60083770751953 11576.4833984375 68.60455322265625 6590.619140625 68.6171875 7925.64208984375 68.63343811035156 4301.05224609375 68.65487670898438 4149.15771484375 76.75794219970703 4129.09228515625 85.39595031738281 11460.2802734375 85.40843200683594 5063.96435546875 91.17103576660156 4168.16748046875 91.18274688720703 7225.9638671875 91.1974105834961 11153.5380859375 91.20845031738281 7748.8037109375 91.21417999267578 7499.5537109375 91.22003936767578 5959.71337890625 91.22339630126953 8691.5576171875 91.23006439208984 10141.84765625 91.23892974853516 6084.40283203125 91.24700164794922 5830.14794921875 91.25855255126953 11374.2333984375 91.26669311523438 5246.283203125 91.27262115478516 7212.19091796875 91.28050994873047 5245.845703125 91.28389739990234 5350.2255859375 91.29015350341797 4196.03173828125 91.30369567871094 8242.541015625 91.31216430664062 5523.84521484375 91.3154067993164 5011.15380859375 91.3197021484375 3700.802978515625 91.32904052734375 5489.107421875 91.3382568359375 7692.662109375 91.36370086669922 5526.22509765625 95.04550170898438 6226.56982421875 98.89482116699219 3795.235595703125 100.9952163696289 4223.31103515625 105.07115936279297 14425.560546875 105.4336166381836 3598.50732421875 119.0503158569336 944437.4375 120.05873107910156 5278.052734375 127.34373474121094 4762.80029296875 127.36311340332031 7091.205078125 127.37753295898438 7776.15087890625 127.38682556152344 8212.2802734375 127.40589904785156 7756.88818359375 127.4186782836914 4345.77587890625 127.43917083740234 4186.65185546875 127.44810485839844 5242.42822265625 127.45947265625 10380.29296875 127.5114974975586 4003.4521484375 127.5924301147461 6278.9541015625 133.06602478027344 20438.052734375 134.037109375 22120.015625 134.9872283935547 7894.33154296875 135.08154296875 109566.25 153.06280517578125 3776.301025390625 157.1182403564453 5504.79736328125 161.060791015625 69822.0546875 164.73789978027344 3999.442626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676077 PEPMASS=179.071045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676077 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676077 SCANS=1133 50.7132453918457 3305.374267578125 53.39107894897461 3419.14111328125 53.396366119384766 5481.87353515625 53.40166091918945 11574.43359375 53.40439987182617 6070.53369140625 53.407474517822266 13007.32421875 53.40974426269531 11718.455078125 53.41289520263672 26702.44921875 53.41685485839844 13877.37109375 53.418704986572266 24601.021484375 53.42134475708008 5058.7939453125 53.425025939941406 20249.515625 53.430397033691406 16243.0205078125 53.43292999267578 18551.51953125 53.434322357177734 16347.4736328125 53.44151306152344 7544.35791015625 53.44487762451172 15143.919921875 53.44770431518555 13519.2763671875 53.45390319824219 10667.1845703125 53.457584381103516 29963.111328125 53.46016311645508 16717.078125 53.4664192199707 23406.62109375 53.47021484375 15522.67578125 53.472816467285156 8379.8720703125 53.47895050048828 13560.9853515625 53.48151779174805 9455.2431640625 53.486244201660156 12517.5576171875 53.4915771484375 16168.89453125 53.497764587402344 13965.4765625 53.504066467285156 11370.833984375 53.50659942626953 5318.66845703125 53.509151458740234 11058.4296875 53.51599884033203 10765.8935546875 53.52702331542969 11058.13671875 53.52976989746094 5703.99853515625 53.53902053833008 8081.27197265625 53.550331115722656 4176.10888671875 53.553077697753906 4915.876953125 53.55910873413086 4613.2119140625 53.57453918457031 3938.077392578125 55.67708969116211 4300.146484375 57.879554748535156 3596.3525390625 61.94641876220703 3903.63134765625 65.32551574707031 3726.064453125 68.5879898071289 4816.46728515625 68.59413146972656 4237.46875 68.59703063964844 6157.42236328125 68.60350036621094 11900.126953125 68.61001586914062 11218.517578125 68.61311340332031 5660.91162109375 68.61963653564453 15497.244140625 68.6268081665039 9830.5380859375 68.63114166259766 8673.3994140625 68.64319610595703 5634.27685546875 68.6528091430664 8588.8701171875 68.66065979003906 12461.3427734375 68.66663360595703 11768.240234375 68.67088317871094 15243.9453125 68.67466735839844 9535.2431640625 68.68184661865234 6744.2197265625 68.68463897705078 7006.79736328125 68.69706726074219 5441.46533203125 68.70201873779297 10929.796875 68.71843719482422 9351.7041015625 68.73101806640625 3531.902099609375 68.7342758178711 4166.294921875 68.74809265136719 4047.5361328125 68.761474609375 5545.18896484375 69.62007904052734 4495.91015625 70.96556091308594 4724.41064453125 73.99797058105469 4142.896484375 78.0809097290039 4133.126953125 85.34380340576172 3614.02685546875 85.39543914794922 6243.70263671875 85.3999252319336 9322.78125 85.41265869140625 8090.310546875 88.63228607177734 4322.6796875 91.32746887207031 9055.7958984375 91.33910369873047 6306.67822265625 91.34331512451172 5109.25634765625 91.35404205322266 15738.6201171875 91.36478424072266 8692.869140625 91.37227630615234 6956.03369140625 91.388671875 4556.087890625 91.40032196044922 6376.16259765625 91.40604400634766 8084.634765625 91.41905212402344 14249.0693359375 91.42919158935547 7615.1162109375 91.449951171875 6086.486328125 91.46514892578125 4220.28076171875 91.47606658935547 6023.24169921875 91.47836303710938 6204.03662109375 91.49983215332031 4783.10009765625 91.50450897216797 6043.88427734375 91.52997589111328 3963.924072265625 91.53543090820312 4301.22607421875 91.55751037597656 4804.02490234375 91.61333465576172 4517.63525390625 95.39070892333984 3591.24853515625 100.50255584716797 3653.51513671875 103.05518341064453 5987.447265625 105.071044921875 26862.265625 107.05037689208984 9024.2275390625 109.98484802246094 4416.68017578125 119.04076385498047 7372.57568359375 119.0503158569336 1311903.375 120.05791473388672 9461.8642578125 127.54039764404297 4581.341796875 127.58738708496094 10015.58203125 127.60303497314453 8107.4521484375 127.62915802001953 4789.375 127.64586639404297 3868.450927734375 127.67289733886719 10072.984375 127.6832046508789 3506.135009765625 127.71088409423828 8366.193359375 127.71849060058594 4522.75830078125 127.73179626464844 4367.013671875 127.78083801269531 5665.16845703125 127.82637786865234 5153.0341796875 133.06588745117188 35377.046875 134.037353515625 26729.296875 134.98825073242188 8478.51171875 135.08152770996094 156894.265625 161.0608367919922 106497.859375 164.0117950439453 4232.736328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676078 PEPMASS=359.149261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676078 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676078 SCANS=1134 85.39810180664062 5687.14111328125 85.40519714355469 10463.6416015625 85.41688537597656 4884.9296875 91.30704498291016 4793.5595703125 91.3100814819336 4557.833984375 91.32332611083984 8475.392578125 91.33580017089844 12433.701171875 91.34618377685547 6205.56005859375 91.35759735107422 6318.771484375 91.3623275756836 8036.9296875 91.37638092041016 9034.3818359375 91.38296508789062 11743.611328125 91.40177917480469 9581.12890625 91.40923309326172 7261.6279296875 91.42711639404297 7361.0234375 91.43634796142578 5897.21142578125 91.45072937011719 6426.79638671875 91.45672607421875 5475.5634765625 91.47581481933594 4408.720703125 91.48755645751953 4818.22265625 91.5005111694336 4626.86474609375 91.513916015625 4753.66845703125 120.28294372558594 4300.24609375 127.56080627441406 8375.4921875 127.58153533935547 5765.24462890625 127.60466003417969 8970.7177734375 127.61178588867188 4363.30615234375 127.63050079345703 5892.7470703125 127.63983154296875 6216.0244140625 127.65708923339844 5900.78564453125 127.6656494140625 5219.98046875 127.68402099609375 4781.5693359375 127.73591613769531 5399.556640625 127.76924133300781 3765.885009765625 144.9440155029297 3627.507568359375 156.22572326660156 3780.3232421875 157.10690307617188 5289.59814453125 167.27162170410156 5592.93994140625 179.0710906982422 463351.84375 190.53753662109375 10346.8984375 190.57952880859375 6830.50830078125 190.6092987060547 11273.75 190.6688232421875 10880.73046875 190.70150756835938 10591.44140625 190.73814392089844 7619.326171875 190.756591796875 4727.97509765625 190.81398010253906 7393.82666015625 190.9686737060547 5193.55859375 191.92286682128906 7698.6943359375 200.5274658203125 9644.2451171875 206.50729370117188 7068.1953125 229.4451446533203 4985.2255859375 256.2377014160156 4749.404296875 266.4508361816406 4566.15625 270.64068603515625 10201.388671875 280.5835266113281 3814.94384765625 283.86334228515625 23247.583984375 314.9095458984375 6514.82763671875 315.07647705078125 6649.80419921875 315.1075744628906 5515.67822265625 315.1575622558594 4443.3173828125 315.5028991699219 4966.19287109375 341.30584716796875 4008.7236328125 341.3695983886719 7766.79150390625 341.56378173828125 6191.2578125 341.6208801269531 24132.96484375 351.91656494140625 4070.60888671875 353.4903564453125 12800.306640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676079 PEPMASS=179.071274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676079 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676079 SCANS=1265 51.41014862060547 3107.33642578125 54.23998260498047 4453.03857421875 54.242584228515625 5059.12060546875 54.24567413330078 16160.955078125 54.24847412109375 19851.015625 54.251731872558594 18651.908203125 54.253692626953125 6391.025390625 54.25715637207031 23896.86328125 54.25919723510742 15308.298828125 54.263370513916016 26701.833984375 54.266761779785156 6671.07763671875 54.26921081542969 12699.6064453125 54.272300720214844 22963.158203125 54.279178619384766 11104.626953125 54.28231430053711 26839.837890625 54.28953170776367 10643.064453125 54.291831970214844 6914.8037109375 54.29712677001953 13314.4453125 54.30234146118164 8298.1943359375 54.30562210083008 14556.751953125 54.30879592895508 14686.9091796875 54.31215286254883 5994.130859375 54.31740188598633 10744.3837890625 54.32032012939453 10603.9111328125 54.324127197265625 16294.5947265625 54.32684326171875 10452.5302734375 54.329437255859375 6858.3203125 54.33206558227539 3976.67822265625 54.335662841796875 14841.9814453125 54.33833694458008 10507.6494140625 54.3472785949707 10391.4609375 54.34993362426758 8484.5517578125 54.358741760253906 6539.64404296875 54.36163330078125 5076.66162109375 54.371253967285156 3758.962890625 54.37333679199219 5039.76171875 54.40217208862305 4014.589599609375 58.02872085571289 3543.21142578125 68.45846557617188 5000.24365234375 69.6720199584961 6378.37890625 69.67717742919922 7496.0908203125 69.68009948730469 8063.9033203125 69.68865203857422 12499.3173828125 69.6947250366211 14016.6455078125 69.69676208496094 14365.65234375 69.70323181152344 5772.423828125 69.70861053466797 6402.14404296875 69.71113586425781 7633.54248046875 69.71776580810547 13556.72265625 69.7215805053711 14020.796875 69.72864532470703 10494.9130859375 69.73377990722656 7158.919921875 69.73928833007812 4732.24951171875 69.74341583251953 7554.10205078125 69.7515640258789 6707.068359375 69.7549819946289 8991.240234375 69.76358032226562 9818.0595703125 69.77314758300781 6404.12890625 69.78253173828125 10108.9052734375 69.79731750488281 6673.41357421875 69.81511688232422 3512.47119140625 80.54446411132812 3588.655517578125 80.91973114013672 4338.16845703125 85.32734680175781 5170.02490234375 85.33294677734375 12060.1142578125 85.34591674804688 5122.34130859375 92.75492858886719 5884.43115234375 92.7593002319336 8218.68359375 92.7723617553711 3925.361083984375 92.77827453613281 8082.15185546875 92.7861557006836 14818.740234375 92.79642486572266 3786.3974609375 92.8049545288086 4904.126953125 92.8123779296875 6637.76904296875 92.8176498413086 9812.9931640625 92.83291625976562 9086.9228515625 92.84345245361328 6745.50390625 92.86903381347656 7725.9814453125 92.88206481933594 7429.90283203125 92.90682983398438 6750.98388671875 92.9134521484375 5077.501953125 92.93321990966797 4893.509765625 92.93983459472656 4898.44970703125 103.05609130859375 5493.443359375 105.0710678100586 15329.3349609375 107.48506927490234 4576.1630859375 119.05046844482422 898698.9375 120.05831146240234 17618.501953125 120.46076202392578 4764.1123046875 129.58116149902344 9020.7314453125 129.5918426513672 5949.55224609375 129.60989379882812 4725.3544921875 129.61570739746094 4685.490234375 129.62557983398438 12319.337890625 129.6605224609375 7589.5263671875 129.67640686035156 9772.3076171875 129.6959228515625 7835.82177734375 131.16427612304688 6244.57421875 133.0658721923828 34816.67578125 134.03713989257812 23847.0 134.98745727539062 9267.20703125 135.08168029785156 155775.90625 150.6535186767578 3822.310302734375 151.10939025878906 3821.267578125 156.1710662841797 4425.376953125 157.3355712890625 5738.8056640625 161.06100463867188 72160.6953125 172.53038024902344 4339.68896484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676080 PEPMASS=359.149811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676080 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676080 SCANS=1271 85.32511138916016 11895.2646484375 85.3386459350586 5527.70068359375 87.69505310058594 3955.762939453125 88.2608413696289 4545.927734375 92.80503845214844 6656.4091796875 92.80785369873047 6332.7314453125 92.83216857910156 12891.65234375 92.84185791015625 5853.10693359375 92.8520736694336 5570.60986328125 92.85765838623047 5794.61279296875 92.86698913574219 6072.24755859375 92.87734985351562 3689.380615234375 92.88481903076172 12466.64453125 92.90421295166016 5320.13525390625 92.91124725341797 8397.2685546875 92.92924499511719 3693.115478515625 92.93378448486328 4888.15478515625 92.94232940673828 5944.77880859375 92.95977783203125 6649.693359375 92.98609924316406 4615.70849609375 92.99349212646484 4662.95849609375 93.00881958007812 4608.923828125 110.34242248535156 3862.345703125 129.655029296875 12703.388671875 129.69725036621094 6377.94482421875 129.71881103515625 7230.54443359375 129.7332305908203 7175.6806640625 129.76165771484375 3972.560791015625 129.77415466308594 4334.11962890625 129.81509399414062 4825.2490234375 167.15866088867188 3676.123291015625 173.4591064453125 4189.908203125 179.07144165039062 543009.25 192.20005798339844 6333.66162109375 192.67172241210938 3689.05859375 193.63929748535156 3757.21484375 193.6644744873047 9782.9833984375 193.7474822998047 9092.3603515625 193.7657470703125 7591.7607421875 193.8143768310547 6688.7822265625 193.83499145507812 6516.75 193.8609161376953 5711.33251953125 193.9120330810547 9091.0830078125 193.9414520263672 6619.92626953125 193.9928741455078 4835.21875 194.02171325683594 4230.22216796875 200.18263244628906 7290.89599609375 228.4758758544922 3943.608642578125 234.3063507080078 4605.56787109375 245.0769805908203 4299.83740234375 261.1712341308594 7297.54638671875 271.0270080566406 8244.41796875 283.863525390625 23989.904296875 320.0969543457031 5650.12841796875 320.26641845703125 8526.921875 320.4408264160156 5180.51318359375 341.12091064453125 7674.97314453125 341.2064208984375 5159.82275390625 341.3013000488281 27414.166015625 353.99603271484375 11642.060546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676081 PEPMASS=179.07135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676081 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676081 SCANS=1268 53.414066314697266 4892.00146484375 54.23520278930664 4686.404296875 54.2424201965332 5633.53955078125 54.246097564697266 12215.9189453125 54.249305725097656 9039.3828125 54.251529693603516 6408.8359375 54.2536735534668 15179.8544921875 54.258270263671875 22728.443359375 54.26405715942383 25085.80078125 54.2705078125 19638.3359375 54.27333068847656 14535.5146484375 54.27568435668945 23356.125 54.27891540527344 33615.16796875 54.28230667114258 8324.3408203125 54.284759521484375 6976.125 54.28762435913086 4650.11181640625 54.28980255126953 7198.23583984375 54.29229736328125 7285.9091796875 54.29604721069336 9812.3486328125 54.29903793334961 13877.8408203125 54.301727294921875 18143.369140625 54.30875778198242 6753.419921875 54.31570053100586 15855.9482421875 54.31952667236328 6216.0400390625 54.320919036865234 6324.4482421875 54.32743835449219 14884.3466796875 54.33096694946289 9518.185546875 54.33272171020508 8569.8134765625 54.339080810546875 13981.12109375 54.342586517333984 10088.4228515625 54.34883499145508 4609.041015625 54.35106658935547 10729.8212890625 54.362789154052734 5085.42724609375 54.36609649658203 5611.705078125 54.40294647216797 3842.232421875 55.378177642822266 3810.505859375 61.31635284423828 4336.14697265625 65.46446228027344 4002.48486328125 65.47974395751953 4492.39990234375 69.6693344116211 5729.70068359375 69.67430114746094 6562.07958984375 69.68072509765625 9428.2705078125 69.68512725830078 12503.39453125 69.69000244140625 10656.904296875 69.69625854492188 12939.8916015625 69.70479583740234 13687.2138671875 69.70819854736328 15419.1787109375 69.71233367919922 18000.46484375 69.71794891357422 12384.4404296875 69.72522735595703 7339.84326171875 69.72988891601562 5620.0068359375 69.73279571533203 10090.294921875 69.74134063720703 7291.3681640625 69.74600219726562 5721.43310546875 69.75035095214844 9723.7119140625 69.75438690185547 9711.3974609375 69.76591491699219 4368.99609375 69.77118682861328 13346.4111328125 69.78829193115234 12164.5498046875 69.79253387451172 5258.87939453125 69.80497741699219 7037.47265625 69.81024932861328 3861.357666015625 69.82209014892578 5758.37451171875 70.9650650024414 4500.83740234375 83.94542694091797 4098.4775390625 85.33738708496094 9830.1875 92.77442169189453 7214.56787109375 92.78657531738281 5015.57373046875 92.80213165283203 14494.9345703125 92.80870056152344 8548.5654296875 92.81919860839844 4988.75146484375 92.83380126953125 6455.3896484375 92.84074401855469 7543.390625 92.85445404052734 6364.1982421875 92.87405395507812 11264.162109375 92.89959716796875 9312.28125 92.92499542236328 8217.8232421875 92.97868347167969 4642.05859375 105.07108306884766 14396.9306640625 115.26606750488281 3938.16455078125 119.05046844482422 702323.875 120.05802154541016 12677.2373046875 129.6078338623047 9829.599609375 129.6518096923828 10533.67578125 129.68385314941406 6559.29541015625 129.69615173339844 4489.53759765625 129.7254638671875 8660.19921875 133.06602478027344 19824.361328125 134.03759765625 11146.8955078125 134.9884490966797 14214.22265625 135.08175659179688 118744.8203125 157.35513305664062 4454.4736328125 161.06112670898438 48839.09765625 168.2275848388672 3713.010986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676082 PEPMASS=359.150299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676082 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676082 SCANS=1266 85.33131408691406 6858.95556640625 85.33722686767578 9279.93359375 85.35063171386719 7738.28955078125 85.76979064941406 3810.95263671875 92.78904724121094 7968.8740234375 92.7999496459961 7630.81201171875 92.81155395507812 10652.6083984375 92.81621551513672 10056.34375 92.82589721679688 4931.99609375 92.83306121826172 5990.1357421875 92.84850311279297 7798.22314453125 92.85850524902344 3981.168701171875 92.86357116699219 5894.70166015625 92.87776184082031 6904.13818359375 92.88634490966797 4650.14208984375 92.89391326904297 9080.62109375 92.9109115600586 7400.25341796875 92.919189453125 6927.91357421875 92.93344116210938 4051.8369140625 92.947021484375 6447.28076171875 92.97838592529297 4195.17236328125 110.1251220703125 3944.895751953125 112.42514038085938 4370.04736328125 115.0328598022461 3929.369140625 117.59266662597656 4572.34228515625 129.62171936035156 10094.7216796875 129.6302032470703 7128.14501953125 129.665283203125 6560.794921875 129.70249938964844 6124.482421875 129.71568298339844 7122.97607421875 129.73321533203125 5524.14990234375 129.7613983154297 6041.84716796875 129.77163696289062 6469.740234375 129.8292999267578 3900.784912109375 131.71987915039062 3810.937744140625 171.0804443359375 5628.21240234375 172.82847595214844 3677.622314453125 173.46031188964844 5904.365234375 179.07127380371094 704257.125 192.20004272460938 8961.521484375 193.6190643310547 11590.861328125 193.66001892089844 7560.232421875 193.6962890625 8809.6123046875 193.7430419921875 5701.4736328125 193.79005432128906 11933.2685546875 193.83438110351562 5148.92041015625 193.89093017578125 5959.89208984375 193.93519592285156 5204.2646484375 193.97201538085938 5957.91015625 194.0103302001953 5588.322265625 199.32925415039062 8354.2275390625 200.16790771484375 10389.4453125 206.34095764160156 7325.7783203125 215.59512329101562 3512.25439453125 234.36703491210938 4551.66845703125 250.63143920898438 4155.6279296875 261.14910888671875 6546.6669921875 271.0325622558594 12068.9521484375 283.863037109375 23739.662109375 320.1116638183594 4613.23681640625 320.32220458984375 5620.3974609375 341.09259033203125 9797.7353515625 341.29425048828125 5445.4208984375 341.348876953125 27572.1640625 341.4549865722656 4555.00537109375 341.6762390136719 5247.763671875 354.00079345703125 12644.833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676083 PEPMASS=179.071411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676083 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676083 SCANS=1234 54.27022171020508 5551.8642578125 54.273014068603516 9819.2080078125 54.276222229003906 8192.220703125 54.28036117553711 9821.1630859375 54.28443145751953 21681.181640625 54.287933349609375 24073.484375 54.295326232910156 17796.576171875 54.29852294921875 12066.96484375 54.3011474609375 17529.443359375 54.305137634277344 10465.705078125 54.31098175048828 15798.2451171875 54.31399917602539 21202.263671875 54.31740951538086 24766.060546875 54.32110595703125 14043.2353515625 54.32538986206055 7845.30810546875 54.32805633544922 14320.875 54.331642150878906 7796.50048828125 54.33456039428711 6394.4951171875 54.33735656738281 14711.9775390625 54.33970642089844 14709.1845703125 54.34365463256836 5660.84521484375 54.348506927490234 10446.6806640625 54.35237121582031 13120.4453125 54.35475540161133 10287.482421875 54.357357025146484 8969.6484375 54.359439849853516 6764.61767578125 54.36177444458008 5469.53466796875 54.36445999145508 10968.736328125 54.368919372558594 10190.7998046875 54.37374496459961 4985.1572265625 54.37654113769531 9996.439453125 54.380210876464844 7404.93212890625 54.38540267944336 5917.84228515625 54.38882827758789 8890.490234375 54.400489807128906 7703.068359375 65.70272827148438 3439.21435546875 69.71989440917969 8348.03515625 69.72591400146484 15276.16015625 69.73112487792969 5905.05322265625 69.73641967773438 8436.1435546875 69.74095916748047 14995.3046875 69.75689697265625 9420.904296875 69.76333618164062 17216.767578125 69.76834869384766 15507.5888671875 69.7837142944336 12083.9697265625 69.79218292236328 6473.03125 69.79676055908203 8818.662109375 69.80441284179688 8058.20458984375 69.8137435913086 6152.32177734375 69.82108306884766 7901.82275390625 69.83138275146484 6228.0546875 69.83737182617188 4820.54638671875 69.84442901611328 5608.29638671875 69.88268280029297 5454.13916015625 84.08511352539062 4443.83203125 84.10639190673828 3971.068115234375 85.31867218017578 5419.51220703125 85.3251724243164 11690.46875 85.98961639404297 3833.081298828125 89.26171112060547 3872.777587890625 92.82209777832031 7856.896484375 92.83074951171875 8931.7294921875 92.84634399414062 9602.640625 92.85212707519531 5243.19287109375 92.8570785522461 6915.83642578125 92.86222839355469 3872.007568359375 92.87071990966797 7794.68017578125 92.88011932373047 13803.5556640625 92.89946746826172 5451.748046875 92.90480041503906 5598.837890625 92.91069030761719 3946.33984375 92.91980743408203 5448.81884765625 92.92369079589844 6210.34765625 92.92919921875 6150.67041015625 92.93347930908203 5020.05078125 92.94003295898438 6144.97119140625 92.95932006835938 7227.14990234375 92.96837615966797 4877.51953125 97.25685119628906 3880.049560546875 102.07646179199219 3910.909912109375 105.07130432128906 12751.412109375 106.66295623779297 4214.55712890625 115.49829864501953 3965.823974609375 119.05049133300781 877374.625 120.05799102783203 11194.9267578125 128.17015075683594 4067.1025390625 129.63204956054688 4811.423828125 129.64254760742188 7305.81787109375 129.6561279296875 7173.21142578125 129.67233276367188 4697.84375 129.68289184570312 6561.5390625 129.69683837890625 3645.50244140625 129.7095947265625 7846.88525390625 129.7258758544922 6616.2529296875 129.7483673095703 10618.478515625 129.7657012939453 5988.65283203125 129.81224060058594 4948.6337890625 129.8556365966797 5753.6328125 133.0663604736328 25784.6328125 134.03762817382812 19589.578125 134.9877166748047 9999.8740234375 135.08175659179688 141513.125 156.65052795410156 4349.78125 161.0608673095703 68260.1875 END IONS BEGIN IONS TITLE=CCMSLIB00006676084 PEPMASS=359.150055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_3methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_3methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC(=C1)CCC(=O)O INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=66336.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676084 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676084 SCANS=1235 85.31939697265625 6248.47998046875 85.32593536376953 10710.0185546875 90.39696502685547 3736.89013671875 92.81287384033203 4133.76806640625 92.8191146850586 5841.1884765625 92.83715057373047 10983.2275390625 92.84381866455078 9386.3974609375 92.84904479980469 5538.49755859375 92.857177734375 9976.587890625 92.86286163330078 8580.873046875 92.86876678466797 8886.728515625 92.88839721679688 3961.133544921875 92.89574432373047 8331.6982421875 92.91008758544922 4808.97802734375 92.91468811035156 4239.2861328125 92.92143249511719 10298.625 92.93412780761719 4468.59716796875 92.94658660888672 9748.41015625 92.97296905517578 5982.5703125 92.9973373413086 4729.203125 93.25227355957031 3963.21533203125 99.27197265625 3804.220947265625 103.6133041381836 3768.9619140625 108.34931182861328 3681.5224609375 109.91082000732422 4133.69091796875 129.62582397460938 6487.7724609375 129.66574096679688 8571.6337890625 129.68707275390625 7880.26171875 129.69776916503906 8338.2275390625 129.70889282226562 5961.125 129.75148010253906 7383.30029296875 129.7931671142578 7442.2802734375 130.0634307861328 3874.5908203125 131.1837158203125 3887.376220703125 173.4884796142578 5491.4267578125 175.5707550048828 3559.36181640625 179.07130432128906 923853.75 190.1340789794922 4391.94384765625 191.09100341796875 13303.0126953125 191.10289001464844 17009.46875 191.11294555664062 16033.5390625 191.127197265625 12965.8603515625 192.22500610351562 3491.665283203125 193.65530395507812 4200.5869140625 193.68223571777344 10841.1142578125 193.70285034179688 4509.68017578125 193.71961975097656 9756.8955078125 193.7386474609375 8238.3125 193.7788543701172 5622.06298828125 193.7965850830078 5529.03955078125 193.83795166015625 12340.6318359375 193.87576293945312 7776.876953125 193.91368103027344 5694.06884765625 193.95460510253906 5059.7646484375 199.33583068847656 7364.66943359375 200.17088317871094 12879.8046875 270.993408203125 4368.470703125 271.08026123046875 6237.87255859375 277.0021057128906 4442.86962890625 281.1957092285156 5331.12158203125 282.68560791015625 3848.46630859375 283.8633117675781 17847.3984375 284.5736083984375 4215.70751953125 303.9368896484375 4003.916748046875 320.1597900390625 4017.14697265625 320.329345703125 4681.88525390625 320.3725891113281 4415.64453125 320.4541015625 5659.37841796875 330.1417236328125 3951.284423828125 333.15594482421875 3778.25732421875 341.1127014160156 10462.533203125 341.2516784667969 6091.61083984375 341.3026123046875 24087.384765625 341.35821533203125 6881.48046875 354.051513671875 9036.978515625 365.3507995605469 4409.92724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676085 PEPMASS=179.034927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxy_cinnamic_acid_caffeic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxy_cinnamic_acid_caffeic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=689043.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676085 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676085 SCANS=1781 54.5750846862793 10000.3525390625 54.57783508300781 10617.51953125 54.58112335205078 9691.16796875 54.584129333496094 13870.1513671875 54.587100982666016 18561.654296875 54.59241485595703 19645.84375 54.5959587097168 13439.77734375 54.59952163696289 26648.29296875 54.601600646972656 8428.337890625 54.60409927368164 31499.947265625 54.60908508300781 10305.498046875 54.61083984375 8009.8828125 54.61324691772461 11606.9677734375 54.61591720581055 8559.283203125 54.61841583251953 24165.1484375 54.62266159057617 19797.30078125 54.62667465209961 9800.7255859375 54.62903594970703 6701.16650390625 54.631900787353516 13563.466796875 54.634918212890625 11558.521484375 54.639705657958984 9535.0849609375 54.64360046386719 15037.6015625 54.64934158325195 7876.75244140625 54.6526985168457 13259.5615234375 54.65593338012695 8083.64013671875 54.6615104675293 10409.2529296875 54.66499710083008 13840.1259765625 54.67061233520508 6355.671875 54.67308044433594 9507.494140625 54.676307678222656 13841.46875 54.68479919433594 8375.052734375 54.68838119506836 9093.7666015625 54.69652557373047 8229.880859375 54.700050354003906 7690.451171875 54.71186065673828 5634.7412109375 64.83329010009766 4182.5380859375 69.99188232421875 3470.091796875 70.09056091308594 4919.69970703125 70.10832214355469 10079.9765625 70.1112289428711 12616.556640625 70.11590576171875 8887.3525390625 70.12049865722656 7616.31103515625 70.12583923339844 15683.123046875 70.12805938720703 15378.8974609375 70.1329574584961 13069.5712890625 70.1372299194336 7868.78662109375 70.13949584960938 4656.61865234375 70.14613342285156 9807.5322265625 70.15005493164062 12111.8173828125 70.15437316894531 10086.705078125 70.16049194335938 14248.9013671875 70.17261505126953 9770.0986328125 70.17804718017578 5721.79345703125 70.18134307861328 6502.728515625 70.18877410888672 12274.2392578125 70.19964599609375 5991.75341796875 70.20579528808594 7383.8623046875 70.20829772949219 6528.93212890625 70.21682739257812 7638.78271484375 70.23357391357422 6711.54833984375 70.23838806152344 5727.99267578125 85.07921600341797 3646.490966796875 85.32947540283203 12285.193359375 93.32846069335938 4597.2314453125 93.33500671386719 5685.7099609375 93.36119842529297 16653.181640625 93.37330627441406 10704.859375 93.38719177246094 9663.515625 93.39373016357422 8417.765625 93.40229034423828 5584.46826171875 93.41039276123047 9433.3837890625 93.42107391357422 4033.79052734375 93.42688751220703 6718.40087890625 93.43433380126953 4462.8173828125 93.44751739501953 6215.2314453125 93.4542236328125 5862.314453125 93.4578857421875 6966.81982421875 93.46990203857422 4786.2841796875 93.4847640991211 5601.560546875 106.96113586425781 3611.794189453125 118.46031188964844 3999.92724609375 130.38632202148438 11529.078125 130.40609741210938 3990.814697265625 130.41883850097656 6878.3681640625 130.43002319335938 7794.3154296875 130.45277404785156 6831.70703125 130.4663848876953 4186.7041015625 130.48553466796875 5902.31201171875 130.50399780273438 5752.5322265625 130.5402069091797 3619.93994140625 130.54676818847656 3872.20703125 137.02456665039062 6780.81884765625 194.749755859375 8614.73828125 194.767333984375 12447.005859375 194.7935791015625 4215.92041015625 194.8105926513672 5922.62841796875 194.8412628173828 10651.29296875 194.88934326171875 8153.966796875 194.93356323242188 7469.58935546875 194.96624755859375 6604.40771484375 194.9798126220703 4185.478515625 195.0148468017578 6192.23681640625 195.0418701171875 7089.35791015625 195.1205596923828 6470.97119140625 199.99038696289062 9507.4111328125 206.21688842773438 6405.25048828125 214.098876953125 4385.20458984375 225.26402282714844 4451.67333984375 228.05007934570312 5050.869140625 239.80227661132812 3766.249267578125 260.9936828613281 6088.9208984375 267.3654479980469 4351.830078125 270.9787902832031 4263.94677734375 277.571044921875 3920.063720703125 278.2489013671875 4487.03662109375 278.51519775390625 5332.81494140625 283.86358642578125 18843.0 289.3039245605469 4407.6376953125 314.02996826171875 4847.96337890625 321.9533996582031 4877.5634765625 322.0740966796875 7815.9658203125 336.4585876464844 4189.2314453125 340.8852233886719 10151.6220703125 341.3177185058594 27822.904296875 353.95306396484375 8248.0751953125 354.031494140625 8838.322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676086 PEPMASS=153.019501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676086 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676086 SCANS=533 54.97148895263672 5126.94677734375 54.97492218017578 4604.88134765625 54.97829818725586 5545.87890625 54.9806022644043 5260.8740234375 54.984657287597656 15119.1298828125 54.9867057800293 16257.2373046875 54.99015808105469 9268.1806640625 54.9921875 8565.248046875 54.99665832519531 17472.771484375 54.999237060546875 25763.767578125 55.00434494018555 31154.791015625 55.011592864990234 21219.732421875 55.01597213745117 19404.15625 55.018585205078125 15183.55859375 55.02254104614258 25291.13671875 55.02516174316406 14662.494140625 55.03251266479492 18716.2421875 55.03533172607422 16840.169921875 55.03849792480469 4849.65185546875 55.04168701171875 14972.154296875 55.046627044677734 8157.71728515625 55.053688049316406 12915.05859375 55.05638885498047 10165.91796875 55.058773040771484 7469.1923828125 55.06570816040039 6524.99951171875 55.068538665771484 12604.5947265625 55.07135009765625 10005.3212890625 55.0742073059082 8667.7841796875 55.080322265625 8813.5078125 55.082847595214844 8994.4248046875 55.08576965332031 8096.34912109375 55.09221649169922 6974.330078125 55.09492492675781 4742.7294921875 55.09713363647461 5383.0869140625 55.10686111450195 6963.35986328125 55.11037063598633 4524.50146484375 55.12777328491211 5536.1171875 60.04787063598633 4826.8310546875 64.86619567871094 4212.572265625 70.5591049194336 3771.720458984375 70.6141586303711 5169.78271484375 70.6192626953125 7106.83251953125 70.625 7842.48828125 70.62943267822266 4210.08154296875 70.63858032226562 16034.47265625 70.64242553710938 13557.7880859375 70.64739990234375 11391.8779296875 70.65667724609375 8794.8642578125 70.65991973876953 10591.095703125 70.66373443603516 14607.9072265625 70.67316436767578 12861.541015625 70.6866683959961 17028.794921875 70.70376586914062 11673.1865234375 70.71896362304688 6385.958984375 70.72260284423828 7258.142578125 70.73589324951172 5652.6796875 70.73998260498047 9634.1884765625 70.74444580078125 5441.31103515625 70.75707244873047 7347.8173828125 71.89614868164062 3508.345947265625 72.14448547363281 3886.236083984375 76.33804321289062 3922.641845703125 76.62454223632812 4550.29541015625 83.38404083251953 3783.840087890625 85.10640716552734 3806.942138671875 85.24446868896484 4948.861328125 85.25062561035156 10840.8740234375 85.26419830322266 6513.01171875 92.63273620605469 3942.45166015625 94.04327392578125 12272.9423828125 94.05714416503906 3922.552978515625 94.07019805908203 10320.9560546875 94.08229064941406 7241.416015625 94.09066009521484 8434.544921875 94.10235595703125 7766.490234375 94.1104507446289 9632.8369140625 94.11956787109375 5680.2431640625 94.14031219482422 5291.33154296875 94.14344787597656 5258.4638671875 94.16092681884766 6745.1591796875 94.16728210449219 5053.306640625 94.18671417236328 5306.81103515625 98.01223754882812 4353.2216796875 103.40576934814453 3525.773681640625 108.98312377929688 5883.50537109375 108.99662017822266 6485.97021484375 108.99984741210938 6817.48876953125 109.0037841796875 9839.474609375 109.0107192993164 12403.48828125 109.02975463867188 2106980.75 109.04498291015625 15970.3271484375 109.04779815673828 10636.6220703125 109.05103302001953 8489.0654296875 109.05501556396484 8589.4169921875 109.05839538574219 7724.99609375 109.06143188476562 5743.36865234375 109.06904602050781 6657.00146484375 109.07157897949219 4747.63134765625 131.22268676757812 6016.21875 131.3401641845703 3638.676025390625 131.3475341796875 5399.60107421875 131.38963317871094 8872.453125 131.41580200195312 11376.0078125 131.43975830078125 5399.18359375 131.45191955566406 4031.880859375 131.487060546875 4665.9150390625 131.5143585205078 4044.051513671875 131.52072143554688 3891.942626953125 149.1162567138672 3772.693115234375 150.44004821777344 3941.2353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676087 PEPMASS=307.046082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676087 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676087 SCANS=442 70.61003112792969 3744.0029296875 70.61290740966797 3958.421630859375 70.6238021850586 6641.60107421875 70.62939453125 11232.42578125 70.63326263427734 12055.7314453125 70.64656829833984 17014.34375 70.64939880371094 14644.43359375 70.65447235107422 16490.03515625 70.65961456298828 6208.69677734375 70.6705551147461 6471.26953125 70.67411804199219 10436.251953125 70.67711639404297 3876.970947265625 70.6825180053711 12892.65234375 70.69621276855469 5745.29541015625 70.70081329345703 7048.07763671875 70.70557403564453 4899.21484375 70.71320343017578 12311.8037109375 70.71910858154297 5545.93115234375 70.72978210449219 9647.6884765625 70.74713134765625 6510.88818359375 70.76547241210938 5247.97802734375 73.15348815917969 3843.54052734375 74.94430541992188 4102.11572265625 85.25480651855469 4809.00244140625 85.26036834716797 14105.7900390625 88.47356414794922 4677.05419921875 94.02264404296875 6760.83349609375 94.03026580810547 8657.916015625 94.04950714111328 10631.1171875 94.05630493164062 15911.873046875 94.06307220458984 6874.5087890625 94.07089233398438 4865.359375 94.08807373046875 6640.64111328125 94.09308624267578 8275.4248046875 94.10640716552734 10147.8408203125 94.12704467773438 4854.19140625 94.13990783691406 4484.7666015625 94.14739990234375 3918.485107421875 94.15375518798828 6213.60107421875 94.17871856689453 4642.4853515625 109.02974700927734 66103.9375 120.16320037841797 4793.6435546875 131.21994018554688 5201.31640625 131.3146209716797 5420.77099609375 131.34742736816406 4314.80224609375 131.3597869873047 12589.498046875 131.37571716308594 6513.625 131.40447998046875 7758.09765625 131.41616821289062 4981.0478515625 131.43966674804688 6087.96484375 131.463623046875 5424.19873046875 131.48062133789062 5170.572265625 131.49752807617188 6915.30078125 145.3937225341797 5411.92138671875 152.21556091308594 4108.92626953125 153.01950073242188 1578001.75 167.13381958007812 5786.64111328125 175.07289123535156 4387.751953125 176.0739288330078 3826.2958984375 191.35513305664062 4585.65283203125 192.28424072265625 7517.51611328125 196.2101593017578 10386.6318359375 196.29098510742188 8496.69140625 196.33425903320312 3792.924072265625 196.3546142578125 6183.43896484375 196.3804473876953 11173.4541015625 196.40176391601562 5583.5234375 196.43429565429688 4924.83544921875 196.4620361328125 4739.89501953125 196.5392303466797 5353.54931640625 196.59872436523438 3800.68212890625 198.51248168945312 3912.781982421875 199.066650390625 6768.3994140625 199.87039184570312 10534.6767578125 206.3409881591797 7143.10302734375 222.37071228027344 3879.3671875 236.10064697265625 3815.236572265625 241.91856384277344 3764.2744140625 260.95172119140625 3814.09326171875 261.14605712890625 9543.58203125 271.1514587402344 12456.20703125 279.6768493652344 4258.18701171875 283.8628234863281 12875.1142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676088 PEPMASS=153.019485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676088 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676088 SCANS=549 55.1836051940918 5502.7802734375 55.186561584472656 8993.6162109375 55.18948745727539 4967.8603515625 55.19514465332031 18241.2578125 55.19826889038086 21708.98828125 55.20094299316406 14302.5400390625 55.203250885009766 11516.2275390625 55.20671463012695 24279.837890625 55.21187210083008 18384.9609375 55.215660095214844 16914.541015625 55.22126007080078 28678.482421875 55.224151611328125 17865.767578125 55.227439880371094 12375.7373046875 55.2306022644043 10762.33203125 55.233638763427734 12251.841796875 55.23603057861328 10725.46484375 55.238075256347656 14064.73828125 55.24065399169922 11492.82421875 55.24461364746094 20284.544921875 55.24763488769531 4425.10107421875 55.25004959106445 6734.99951171875 55.253334045410156 6536.17138671875 55.256473541259766 15865.048828125 55.25938415527344 7220.66748046875 55.262184143066406 7608.51611328125 55.26425552368164 4997.79150390625 55.26819610595703 8921.0390625 55.271419525146484 11047.013671875 55.27397918701172 11851.7255859375 55.27668380737305 8254.666015625 55.278961181640625 4332.26220703125 55.28054428100586 4279.99169921875 55.28329086303711 10924.572265625 55.28594207763672 9587.7568359375 55.28854751586914 7006.18115234375 55.29535675048828 5002.47509765625 55.297725677490234 7512.62744140625 55.30460739135742 3937.028564453125 55.30971145629883 5022.46630859375 55.31248092651367 4434.75927734375 56.11671829223633 3516.831787109375 63.56666946411133 4074.87744140625 63.81532287597656 3719.666748046875 65.76954650878906 3680.269775390625 65.89495086669922 4259.99072265625 66.52894592285156 3411.322998046875 69.17095947265625 4455.376953125 70.88758087158203 4672.61767578125 70.89305877685547 9066.203125 70.8973159790039 10059.1884765625 70.9051742553711 8778.8359375 70.9095230102539 14458.4921875 70.91405487060547 12635.583984375 70.92179107666016 7823.9228515625 70.92718505859375 14936.3486328125 70.93193054199219 10887.1962890625 70.93572998046875 5708.5498046875 70.94031524658203 10148.7080078125 70.9442367553711 13888.109375 70.95133209228516 9485.2265625 70.95626068115234 6651.0771484375 70.96119689941406 10071.6748046875 70.96476745605469 8224.52734375 70.97672271728516 6271.32568359375 70.9823989868164 11145.5361328125 70.9867172241211 4787.14404296875 70.99989318847656 7601.814453125 71.00337982177734 5113.123046875 71.01030731201172 4739.81005859375 71.0136947631836 4663.84326171875 71.0169448852539 4550.029296875 74.61836242675781 4679.814453125 85.26127624511719 9837.0791015625 88.45619201660156 4552.29638671875 94.37286376953125 5090.2822265625 94.38043975830078 6786.14697265625 94.39191436767578 5805.19140625 94.39876556396484 7710.18798828125 94.40573120117188 9798.2421875 94.4129867553711 4554.974609375 94.4194564819336 8502.453125 94.42743682861328 10137.4228515625 94.43512725830078 4665.33056640625 94.4413070678711 5185.86474609375 94.44676971435547 10676.73828125 94.45285034179688 12207.9482421875 94.48383331298828 10183.216796875 94.51155853271484 6656.47314453125 94.53825378417969 9666.583984375 102.80441284179688 4146.9599609375 108.99340057373047 5572.0400390625 108.99654388427734 6461.54248046875 109.00374603271484 9906.2626953125 109.00601959228516 6511.671875 109.01038360595703 8546.0029296875 109.01371765136719 9221.9306640625 109.01679229736328 7812.20458984375 109.02972412109375 1815077.5 109.04151916503906 8987.7392578125 109.0446548461914 9214.9375 109.04784393310547 7959.70947265625 109.05155181884766 8285.1923828125 109.05467224121094 6357.8955078125 109.05875396728516 8601.4345703125 109.0759048461914 5771.2666015625 109.0792007446289 4088.808837890625 109.08213806152344 4007.954345703125 118.6808853149414 5050.1943359375 122.3082275390625 3619.62158203125 129.65652465820312 3965.16796875 131.84503173828125 5675.919921875 131.85646057128906 5124.2177734375 131.87164306640625 5255.20068359375 131.8807830810547 5210.78369140625 131.90333557128906 7661.0224609375 131.91297912597656 7559.5244140625 131.92666625976562 8695.703125 131.9405517578125 5429.21484375 131.97508239746094 5498.1875 131.99021911621094 4043.400146484375 138.2769012451172 4436.91455078125 141.77789306640625 3721.9892578125 157.56715393066406 3721.28759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676089 PEPMASS=307.045868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676089 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676089 SCANS=450 70.85140228271484 4123.1640625 70.86068725585938 5097.52001953125 70.86540985107422 8629.552734375 70.8698501586914 10982.9716796875 70.87735748291016 8398.2001953125 70.8822250366211 11901.40234375 70.8875961303711 17889.001953125 70.89417266845703 15555.4404296875 70.90213775634766 12140.3212890625 70.90674591064453 8860.03125 70.91084289550781 7945.23291015625 70.91484832763672 6570.3291015625 70.92169952392578 9357.166015625 70.9256591796875 7343.861328125 70.93545532226562 13917.3642578125 70.95375061035156 13240.724609375 70.96412658691406 5951.9140625 70.97187805175781 4731.60302734375 70.98133087158203 4456.8310546875 71.01918029785156 3839.40576171875 71.03337097167969 4247.90625 71.0505599975586 4005.2392578125 75.60106658935547 3989.2734375 81.45440673828125 4522.23486328125 83.06100463867188 4426.18017578125 85.2541732788086 14094.9091796875 85.26093292236328 5950.6650390625 85.26744079589844 4550.197265625 88.92049407958984 4046.525146484375 92.19896697998047 4386.8876953125 94.34280395507812 6094.61865234375 94.34912872314453 4883.68994140625 94.36278533935547 7084.87060546875 94.36945343017578 10539.60546875 94.37506866455078 10578.8779296875 94.38119506835938 6307.9873046875 94.38736724853516 8546.9921875 94.39319610595703 7438.880859375 94.40038299560547 7455.58642578125 94.40750885009766 4950.01318359375 94.4218978881836 8693.4853515625 94.42948150634766 7493.53857421875 94.43973541259766 4633.1611328125 94.44839477539062 6880.3447265625 94.47276306152344 4421.9873046875 94.47753143310547 3878.0009765625 94.50459289550781 5400.09765625 94.53060150146484 4613.06982421875 94.5399169921875 4265.1865234375 100.97389221191406 3598.095458984375 103.88130187988281 4329.64892578125 109.02969360351562 27685.390625 123.58382415771484 3783.6845703125 130.29042053222656 3906.35888671875 130.73126220703125 3983.104248046875 131.76039123535156 5074.40673828125 131.7910614013672 5535.0078125 131.80299377441406 11955.98828125 131.82467651367188 10674.6787109375 131.84774780273438 6976.19970703125 131.8805694580078 10800.3896484375 131.91000366210938 4243.95458984375 131.9281463623047 5859.3095703125 141.1774444580078 3552.42529296875 152.8328857421875 4695.5673828125 153.0194091796875 1069500.625 192.28848266601562 8248.974609375 196.86643981933594 6803.82470703125 196.8831024169922 8691.857421875 196.91323852539062 6249.3173828125 196.94692993164062 7932.34619140625 196.9622039794922 8318.40625 196.9903106689453 8591.1044921875 197.00978088378906 5384.46923828125 197.02818298339844 6099.8623046875 197.09613037109375 8722.146484375 197.1416778564453 5749.2451171875 197.1785430908203 5086.9501953125 199.02462768554688 6694.4248046875 199.82901000976562 8597.677734375 206.27796936035156 5714.00830078125 220.40191650390625 4101.26806640625 233.17539978027344 4684.7353515625 234.11639404296875 4166.279296875 236.69256591796875 3938.339599609375 271.1585693359375 11890.791015625 273.61248779296875 5442.064453125 281.03936767578125 4447.52392578125 283.8635559082031 14613.8388671875 288.31439208984375 4196.21484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676090 PEPMASS=153.01947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676090 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676090 SCANS=573 55.060951232910156 5959.876953125 55.06447219848633 5684.81396484375 55.069637298583984 10941.6748046875 55.07255172729492 13612.564453125 55.07670974731445 16709.201171875 55.081668853759766 12485.4375 55.084415435791016 18313.53515625 55.08925247192383 24250.4765625 55.09404754638672 11079.9423828125 55.096923828125 15019.2890625 55.09917068481445 15918.10546875 55.10426330566406 10382.1474609375 55.10988998413086 13689.2421875 55.11260986328125 23123.080078125 55.11777877807617 6477.37646484375 55.12174606323242 24315.125 55.12575149536133 13833.5751953125 55.13185119628906 16584.71875 55.13460922241211 11937.2578125 55.14078903198242 8283.6904296875 55.143463134765625 17669.966796875 55.146907806396484 16202.6630859375 55.15574645996094 6206.9033203125 55.15852737426758 10664.8291015625 55.165157318115234 8744.677734375 55.16950607299805 7366.5634765625 55.176918029785156 9227.294921875 55.181243896484375 6761.2255859375 55.1865119934082 5696.66650390625 55.18925857543945 9028.8896484375 55.19343566894531 8090.310546875 55.20069122314453 6466.59326171875 55.205413818359375 6896.54052734375 55.2106819152832 5586.2109375 55.213138580322266 5802.04052734375 55.21723556518555 5135.30908203125 55.22420120239258 4632.3447265625 66.50529479980469 4686.81494140625 70.71592712402344 5485.72119140625 70.73834228515625 7863.15673828125 70.7421875 6855.17138671875 70.74662780761719 5581.58984375 70.75006103515625 11573.14453125 70.75645446777344 14943.9296875 70.76480102539062 5528.6279296875 70.7681655883789 13313.0234375 70.77433013916016 8936.703125 70.77957153320312 8582.4912109375 70.78485107421875 6276.06982421875 70.79105377197266 7328.2451171875 70.80095672607422 13978.294921875 70.80704498291016 3636.42138671875 70.81169128417969 13368.314453125 70.81478118896484 5761.88818359375 70.82076263427734 8132.80322265625 70.82915496826172 6375.92578125 70.8397216796875 6901.08642578125 70.85477447509766 3799.89453125 70.85669708251953 4050.9365234375 70.86194610595703 5273.23046875 70.86563110351562 5832.12060546875 70.87522888183594 6205.9140625 70.87894439697266 5410.880859375 70.88256072998047 3489.189453125 70.89430236816406 6286.5390625 70.9017562866211 3974.5263671875 70.9636001586914 4264.7734375 75.12957000732422 3813.066162109375 85.23543548583984 6331.8984375 85.24291229248047 5511.3818359375 85.24944305419922 12543.1572265625 85.25586700439453 5708.91162109375 85.26304626464844 5523.189453125 88.51892852783203 3727.703125 88.79867553710938 4462.42529296875 93.73765563964844 4447.9375 94.17053985595703 5211.5361328125 94.18551635742188 4017.652587890625 94.18991088867188 5359.951171875 94.19790649414062 11161.318359375 94.20303344726562 8000.59033203125 94.21624755859375 7100.60986328125 94.22310638427734 6434.119140625 94.24601745605469 6025.56494140625 94.25491333007812 9897.1337890625 94.26800537109375 7544.96240234375 94.27703857421875 8983.400390625 94.28494262695312 4782.0947265625 94.29569244384766 5750.93896484375 94.30561828613281 5334.1298828125 94.317626953125 6412.189453125 94.35075378417969 7210.74169921875 106.14026641845703 4220.99560546875 108.96590423583984 5826.67431640625 108.9900131225586 7668.5234375 108.99674224853516 7435.82177734375 109.00017547607422 7071.87841796875 109.003173828125 7331.73876953125 109.00682067871094 8465.7685546875 109.01039123535156 11163.1181640625 109.01399993896484 11519.3349609375 109.02970123291016 2059553.375 109.04138946533203 12188.548828125 109.04473876953125 11619.8330078125 109.04752349853516 9049.4169921875 109.051513671875 9529.369140625 109.05525207519531 10335.3681640625 111.06505584716797 3897.330322265625 112.68023681640625 3942.976318359375 118.21662902832031 4269.25537109375 122.98938751220703 3919.791259765625 131.55050659179688 4838.3017578125 131.56016540527344 6264.8828125 131.5687713623047 6790.29150390625 131.58433532714844 4508.59521484375 131.60629272460938 6096.2705078125 131.63038635253906 4680.16064453125 131.65676879882812 5796.29931640625 131.66812133789062 6062.97607421875 131.67759704589844 7184.62744140625 131.74842834472656 3902.770751953125 157.38278198242188 4571.03076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676091 PEPMASS=307.046082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676091 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676091 SCANS=478 70.68710327148438 3732.217529296875 70.72447967529297 6119.15234375 70.73741912841797 6345.62890625 70.74132537841797 11471.392578125 70.75939178466797 20403.611328125 70.76756286621094 6974.42529296875 70.7720718383789 9548.2880859375 70.7768325805664 10347.255859375 70.7809066772461 10971.4091796875 70.78974151611328 17904.91015625 70.79847717285156 9056.66796875 70.80247497558594 10832.68359375 70.80751037597656 6892.45751953125 70.82007598876953 7826.47119140625 70.8244400024414 5267.54150390625 70.82875061035156 7718.0380859375 70.83625793457031 6966.5322265625 70.83985137939453 9971.4541015625 70.8460693359375 6593.0595703125 70.85334777832031 8422.203125 70.85709381103516 6347.31298828125 70.86312866210938 5112.78662109375 84.39258575439453 3618.550048828125 85.25114440917969 4337.04833984375 85.25772857666016 15688.08984375 85.27059173583984 5205.8193359375 88.92737579345703 4540.62255859375 94.17363739013672 7481.12646484375 94.17979431152344 5189.73974609375 94.2002944946289 13781.826171875 94.21998596191406 6808.041015625 94.22657012939453 7508.9228515625 94.2392578125 9663.8369140625 94.24687957763672 9211.025390625 94.26009368896484 10353.4296875 94.28119659423828 4453.42431640625 94.28668212890625 3354.9619140625 94.291015625 5175.58740234375 94.29844665527344 4284.259765625 94.31746673583984 4906.982421875 94.32451629638672 4210.64892578125 94.41285705566406 4575.60595703125 108.02240753173828 7072.98583984375 109.02974700927734 41528.7890625 113.52195739746094 3954.620361328125 114.57476043701172 3832.4697265625 128.98048400878906 4212.08251953125 131.20816040039062 6797.89990234375 131.55862426757812 7676.1279296875 131.56735229492188 9419.767578125 131.589599609375 6148.36474609375 131.611083984375 9033.5224609375 131.62278747558594 7196.48681640625 131.63494873046875 7909.83740234375 131.6558074951172 7996.38427734375 131.69927978515625 4672.88818359375 144.52505493164062 3575.573486328125 147.34327697753906 4354.42529296875 153.01951599121094 1134830.125 166.99261474609375 5442.9296875 192.26771545410156 6453.181640625 196.51759338378906 8267.0458984375 196.53843688964844 6637.31884765625 196.59548950195312 12052.9150390625 196.6189422607422 10239.85546875 196.63671875 10874.6884765625 196.6563720703125 5457.4599609375 196.6824951171875 9124.33984375 196.73480224609375 7102.94580078125 196.77828979492188 6766.67333984375 198.97885131835938 5933.9716796875 199.795166015625 8627.607421875 206.1656494140625 7975.458984375 223.58242797851562 3839.19384765625 228.73968505859375 5104.61083984375 237.00686645507812 4181.25390625 237.2430877685547 5317.75830078125 246.6341552734375 3805.927978515625 260.92730712890625 6614.3994140625 271.1255798339844 12707.654296875 273.612060546875 5140.8662109375 276.3053894042969 4337.14599609375 280.70330810546875 5961.55029296875 283.8629150390625 15468.3564453125 298.2076721191406 3482.0498046875 298.2225646972656 3547.777587890625 302.2543029785156 4844.95947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676092 PEPMASS=153.019562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676092 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676092 SCANS=431 54.92615509033203 11075.6005859375 54.929351806640625 13216.7412109375 54.93464660644531 23105.224609375 54.93762969970703 26603.37109375 54.94108200073242 26750.8515625 54.94374084472656 9776.3720703125 54.94692611694336 38613.9609375 54.94770431518555 39066.28515625 54.951637268066406 20592.125 54.95560073852539 31306.099609375 54.95893859863281 30060.421875 54.96208572387695 28627.564453125 54.965087890625 42304.171875 54.96790313720703 38404.68359375 54.970497131347656 9621.3154296875 54.97251510620117 14767.8828125 54.97795104980469 12185.1083984375 54.98056411743164 19266.931640625 54.98420715332031 11239.1474609375 54.989166259765625 31342.0546875 54.99201583862305 18306.287109375 54.99848937988281 15177.1171875 55.00083541870117 21913.474609375 55.007205963134766 9565.08984375 55.0098762512207 24493.345703125 55.01265335083008 12098.4990234375 55.021446228027344 21529.76953125 55.03102493286133 12436.962890625 55.033687591552734 15587.587890625 55.03689193725586 10422.8388671875 55.042842864990234 8352.15234375 55.045677185058594 14449.31640625 55.05712127685547 8043.36328125 55.06947708129883 6562.31103515625 55.08073043823242 5916.1669921875 61.478553771972656 5496.875 70.55760192871094 12133.9521484375 70.56336975097656 13656.2890625 70.56739044189453 12743.3955078125 70.57137298583984 13053.912109375 70.57439422607422 18252.861328125 70.5782699584961 11540.150390625 70.58431243896484 22544.05859375 70.5894775390625 13421.9599609375 70.5980224609375 28031.630859375 70.6021957397461 18885.607421875 70.61310577392578 12895.4609375 70.61630249023438 13857.7490234375 70.62067413330078 12686.314453125 70.63284301757812 22426.294921875 70.65019226074219 19072.109375 70.65965270996094 12177.3291015625 70.66280364990234 10956.419921875 70.67652130126953 9335.525390625 70.6921615600586 6078.91845703125 70.69384765625 7719.04931640625 70.7092514038086 6454.181640625 70.96580505371094 7288.5107421875 72.45124816894531 5651.3798828125 79.33190155029297 5575.09912109375 84.94610595703125 6490.962890625 85.24861145019531 6875.04833984375 85.26089477539062 17536.013671875 89.44841766357422 6440.31982421875 90.79537200927734 5494.865234375 93.9267578125 6586.8310546875 93.93626403808594 6153.63427734375 93.94188690185547 13050.18359375 93.95464324951172 10115.39453125 93.95928955078125 9687.552734375 93.9686050415039 22203.07421875 93.97970581054688 11268.0048828125 93.98873901367188 15417.98828125 94.0137939453125 15589.6953125 94.04281616210938 16410.0234375 94.0693588256836 11754.4443359375 94.0832748413086 10846.18359375 94.0936508178711 7185.85693359375 94.09844970703125 8202.3310546875 105.89622497558594 7654.73193359375 106.80308532714844 5390.64306640625 108.02244567871094 14494.4892578125 108.83197784423828 9701.5947265625 108.83464050292969 7107.65673828125 108.85600280761719 12559.8916015625 108.86976623535156 15829.0107421875 108.87226867675781 8458.1416015625 108.8768081665039 14505.9794921875 108.87935638427734 10454.4443359375 108.89044189453125 15207.7373046875 108.8931655883789 9686.27734375 108.8968734741211 10286.0224609375 108.90418243408203 16204.185546875 108.90721893310547 14759.921875 108.91062927246094 13401.9873046875 108.9178237915039 18132.470703125 108.92120361328125 18912.353515625 108.92423248291016 13836.2841796875 108.92776489257812 14461.0126953125 108.9317626953125 25788.201171875 108.93850708007812 22300.3671875 108.94145202636719 17478.62890625 108.94532012939453 24690.07421875 108.9487075805664 22660.19140625 108.95162963867188 18457.537109375 108.95561981201172 26966.765625 108.95899200439453 25587.52734375 108.9622573852539 25006.10546875 108.96587371826172 33000.953125 108.96932983398438 32042.890625 108.97251892089844 29293.765625 108.97615814208984 35517.3203125 108.9795150756836 35645.390625 108.98316192626953 43802.9765625 108.98625183105469 36658.96875 108.98981475830078 42080.2265625 108.99351501464844 57849.546875 108.99651336669922 45889.05078125 109.0002212524414 59476.78515625 109.00372314453125 70985.5546875 109.00713348388672 73021.6640625 109.01038360595703 68096.96875 109.01409149169922 106196.5546875 109.01734924316406 93532.1484375 109.02983093261719 14098166.0 109.04196166992188 68374.515625 109.04461669921875 81814.640625 109.04851531982422 103616.1796875 109.05157470703125 70883.1875 109.05513763427734 64806.703125 109.05870056152344 64862.0 109.06222534179688 61863.81640625 109.06517791748047 43650.3515625 109.0691146850586 51995.3828125 109.07244873046875 43992.10546875 109.07575988769531 36308.8046875 109.07938385009766 38841.15625 109.0826187133789 31813.248046875 109.08638763427734 37058.81640625 109.08956146240234 30005.3203125 109.0929183959961 25870.31640625 109.09672546386719 31693.255859375 109.09980773925781 24204.083984375 109.10346221923828 25574.638671875 109.10701751708984 26379.98046875 109.11006927490234 19454.85546875 109.11378479003906 20261.63671875 109.11734008789062 23960.291015625 109.12046813964844 18545.19921875 109.12434387207031 23444.982421875 109.13118743896484 20745.810546875 109.134521484375 17891.671875 109.13766479492188 13502.375 109.14122772216797 13565.6162109375 109.14491271972656 17629.66796875 109.14840698242188 16091.9365234375 109.15538787841797 18406.3046875 109.15843963623047 13256.416015625 109.162109375 12494.1796875 109.16507720947266 9453.54296875 109.17252349853516 13639.529296875 109.17572784423828 10452.6728515625 109.18294525146484 12959.955078125 109.18560791015625 7847.34716796875 109.18983459472656 13579.11328125 109.19288635253906 9094.8095703125 117.10362243652344 6702.07470703125 129.64247131347656 7091.9345703125 131.23367309570312 16405.46875 131.2436981201172 8999.703125 131.25877380371094 10974.22265625 131.28468322753906 11894.7587890625 131.3038787841797 10646.8798828125 131.3142852783203 14929.9716796875 131.3570556640625 9183.083984375 131.36436462402344 10482.8427734375 133.75582885742188 7088.685546875 138.02931213378906 8911.0517578125 152.4729766845703 8207.826171875 152.96551513671875 28488.525390625 152.97097778320312 38643.34375 152.988525390625 41701.359375 152.993896484375 61347.11328125 152.99966430664062 47617.171875 153.01963806152344 7723169.0 153.0400390625 41495.75390625 153.0453338623047 48320.32421875 153.05113220214844 57298.0078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676093 PEPMASS=307.046295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676093 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676093 SCANS=436 70.56547546386719 7582.9384765625 70.56917572021484 4974.6103515625 70.57278442382812 8464.7802734375 70.57970428466797 13283.599609375 70.5823745727539 9289.849609375 70.5861587524414 8374.4716796875 70.5905532836914 15345.689453125 70.59660339355469 10494.1943359375 70.61676788330078 8654.181640625 70.62471771240234 15536.96484375 70.63059997558594 5258.64892578125 70.63362884521484 6755.2041015625 70.63844299316406 13571.8369140625 70.6437759399414 4854.87646484375 70.64705657958984 4229.64697265625 70.65274047851562 5005.169921875 70.65770721435547 7122.98974609375 70.66188049316406 5408.72705078125 70.66790771484375 11034.8955078125 70.67546844482422 6417.2001953125 70.6849594116211 5707.88623046875 70.68646240234375 5607.9619140625 70.69659423828125 5243.41259765625 70.70643615722656 4734.607421875 70.9651107788086 5623.9736328125 75.21353912353516 4082.39306640625 79.42963409423828 3944.009765625 85.26297760009766 11398.5380859375 85.26634979248047 7468.86083984375 85.2762222290039 4553.3662109375 88.52984619140625 4106.97265625 92.46053314208984 3715.31591796875 93.8236083984375 3460.757568359375 93.95219421386719 6750.84228515625 93.96187591552734 6015.4365234375 93.96621704101562 5749.91015625 93.97822570800781 12221.25 93.98737335205078 9251.1767578125 94.01829528808594 6922.1982421875 94.03044128417969 9739.5439453125 94.0373764038086 4741.169921875 94.04293823242188 5983.4111328125 94.0464859008789 7088.8349609375 94.0537338256836 4542.91650390625 94.06114959716797 6690.9306640625 94.06552124023438 7117.83544921875 94.07608032226562 6786.07421875 94.08790588378906 5970.83935546875 94.10453033447266 4230.560546875 94.11569213867188 4299.60302734375 94.12728881835938 4899.96630859375 103.42520141601562 4183.21630859375 107.0367431640625 4003.92236328125 108.0210952758789 6602.29248046875 109.02976989746094 101950.9921875 125.4703598022461 4520.5712890625 131.22633361816406 4695.8447265625 131.23321533203125 5016.17431640625 131.24464416503906 5773.92041015625 131.2518768310547 9182.4248046875 131.26751708984375 6444.927734375 131.2974395751953 5780.61865234375 131.36607360839844 9104.1259765625 131.41184997558594 5541.34033203125 134.77394104003906 4643.630859375 152.95413208007812 12158.8359375 152.95965576171875 11616.5537109375 152.96539306640625 12091.7353515625 152.97097778320312 17456.8359375 153.0064697265625 15052.5625 153.01954650878906 3222234.0 153.0336151123047 10112.41796875 153.03948974609375 19780.189453125 153.04563903808594 17324.134765625 153.05111694335938 21140.57421875 153.0570068359375 17882.697265625 153.0625 17893.1875 162.71327209472656 4467.1728515625 164.5055694580078 4688.16064453125 173.25619506835938 4266.4775390625 185.63568115234375 3986.8525390625 191.10015869140625 15902.7998046875 191.1155548095703 14467.064453125 191.1271209716797 13003.322265625 196.0537109375 11716.85546875 196.0847930908203 6389.34619140625 196.0984344482422 4800.001953125 196.1207733154297 6122.1015625 196.1331787109375 8352.1435546875 196.18441772460938 4281.95263671875 196.20018005371094 7406.7060546875 196.24110412597656 12684.357421875 196.35458374023438 4368.7578125 196.428955078125 5124.20068359375 199.13804626464844 6540.52392578125 199.9451446533203 9721.193359375 231.9455108642578 4040.152587890625 236.08966064453125 4691.2763671875 260.97979736328125 8813.6826171875 271.1119079589844 5475.38671875 271.1503601074219 7058.58251953125 277.3937683105469 3844.41455078125 279.90478515625 4564.39453125 281.6231689453125 5745.61328125 283.66546630859375 4923.595703125 283.86285400390625 16870.966796875 284.0137634277344 4466.82080078125 294.0140686035156 4335.05517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676094 PEPMASS=153.019608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676094 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676094 SCANS=418 54.94071578979492 11931.228515625 54.94234085083008 13254.7373046875 54.94673538208008 28444.3046875 54.94841384887695 29380.720703125 54.951908111572266 24347.64453125 54.95411682128906 31418.697265625 54.95838928222656 42483.03125 54.960262298583984 46401.8984375 54.96316909790039 11086.1279296875 54.966495513916016 34225.6796875 54.97004318237305 15733.994140625 54.972084045410156 19508.67578125 54.975791931152344 35193.65625 54.98382568359375 32720.8515625 54.9881706237793 11830.31640625 54.99000930786133 13327.4140625 54.993980407714844 36325.7421875 55.0001335144043 34541.5546875 55.003177642822266 37210.67578125 55.00696563720703 16700.607421875 55.012271881103516 35105.53125 55.0215950012207 25239.64453125 55.025001525878906 33445.41796875 55.02865982055664 21073.40234375 55.033321380615234 15284.9482421875 55.036895751953125 31326.658203125 55.04020309448242 16131.2138671875 55.04846954345703 18027.1875 55.052738189697266 12641.47265625 55.05526351928711 7433.50048828125 55.05992126464844 16955.80078125 55.064876556396484 15632.751953125 55.07185745239258 13062.8134765625 55.07935333251953 10600.4755859375 55.083656311035156 12193.28125 55.088680267333984 9611.306640625 55.09601974487305 8928.6669921875 55.10764694213867 8666.0712890625 58.20076370239258 6781.84619140625 66.78181457519531 6464.9248046875 69.66177368164062 8311.48046875 70.57090759277344 15375.8173828125 70.57347106933594 14077.193359375 70.57896423339844 16756.439453125 70.58132934570312 17520.5 70.58793640136719 22439.4296875 70.59078216552734 27299.775390625 70.59883117675781 27831.685546875 70.60806274414062 20045.390625 70.61174011230469 20492.515625 70.62198638916016 10257.533203125 70.62503814697266 17037.259765625 70.63095092773438 13420.80078125 70.63526153564453 18242.927734375 70.64010620117188 11152.501953125 70.64493560791016 24646.138671875 70.6500473022461 25767.130859375 70.66627502441406 22838.09765625 70.6736831665039 14644.0205078125 70.68297576904297 19804.185546875 70.701416015625 14019.931640625 70.71312713623047 7615.97900390625 70.7193374633789 11787.5048828125 70.75487518310547 6871.82763671875 74.12779235839844 7710.7109375 85.01765441894531 7623.59716796875 85.25559997558594 17420.25390625 85.26020812988281 13326.755859375 85.26398468017578 12142.7900390625 87.5026626586914 7417.0263671875 90.46215057373047 6811.015625 91.37016296386719 7533.5712890625 93.96289825439453 9400.3125 93.97261047363281 19029.296875 93.97714233398438 14489.7548828125 93.98896026611328 22334.615234375 93.99919891357422 10612.6962890625 94.0030746459961 9589.0986328125 94.0085220336914 7754.755859375 94.0302734375 13677.9765625 94.04549407958984 18689.998046875 94.05010223388672 18236.724609375 94.06298065185547 10873.4599609375 94.06779479980469 19093.478515625 94.08426666259766 6873.19921875 94.08802795410156 9772.1689453125 94.09480285644531 13298.1708984375 94.11249542236328 9210.27734375 94.12032318115234 10485.0703125 94.1404800415039 8906.0390625 94.16969299316406 8938.5771484375 94.48390197753906 8980.072265625 108.02201080322266 16248.396484375 108.7016372680664 17139.767578125 108.72566223144531 11600.25 108.72837829589844 7244.38427734375 108.85591125488281 12185.625 108.8592300415039 12921.33203125 108.8628158569336 13268.1767578125 108.86573028564453 10860.7724609375 108.886962890625 16304.7041015625 108.89752960205078 27153.669921875 108.914306640625 22530.72265625 108.91787719726562 22019.71875 108.92476654052734 25723.140625 108.9278564453125 20658.23828125 108.93138122558594 21382.0 108.9349136352539 24471.103515625 108.93830108642578 25232.96484375 108.94184112548828 27083.8046875 108.94493865966797 21984.55078125 108.94869995117188 28840.19921875 108.95188903808594 25784.646484375 108.9556655883789 36003.08984375 108.95870971679688 27733.708984375 108.96244812011719 36786.1640625 108.96580505371094 34186.83984375 108.96915435791016 37527.4140625 108.97289276123047 47122.25390625 108.97566223144531 34330.61328125 108.97967529296875 49924.42578125 108.9831314086914 57411.109375 108.98615264892578 46068.75390625 108.99002075195312 60941.9453125 108.99301147460938 49044.61328125 108.99687957763672 74749.015625 109.00016021728516 72771.1796875 109.00370788574219 84990.7578125 109.00703430175781 90002.9140625 109.01058197021484 105383.4296875 109.01393127441406 107962.9921875 109.01746368408203 97842.53125 109.02980041503906 17208606.0 109.04161834716797 106657.4921875 109.04487609863281 107527.9609375 109.04830169677734 102986.15625 109.05181884765625 98286.234375 109.05513763427734 80968.9609375 109.05872344970703 80842.7109375 109.06196594238281 64280.3984375 109.065673828125 72150.796875 109.06893157958984 58572.28515625 109.07252502441406 57426.8984375 109.07571411132812 46114.265625 109.07930755615234 45058.58203125 109.08291625976562 49529.421875 109.08588409423828 33769.94921875 109.0897445678711 41102.34375 109.09312438964844 36861.265625 109.09654998779297 34203.05859375 109.09986877441406 28906.240234375 109.10350036621094 32323.0 109.10694885253906 32031.982421875 109.11024475097656 26525.14453125 109.11386108398438 28089.794921875 109.11709594726562 23043.470703125 109.12075805664062 25564.861328125 109.12405395507812 21940.431640625 109.12743377685547 19947.8984375 109.13127136230469 27068.662109375 109.13813781738281 29424.66796875 109.14112091064453 17501.640625 109.14459228515625 15581.0078125 109.1483383178711 20886.3984375 109.15174865722656 18842.17578125 109.15482330322266 13892.103515625 109.15882873535156 21477.931640625 109.16162872314453 12909.8837890625 109.1759262084961 15750.4755859375 109.17900085449219 10993.212890625 109.18989562988281 16485.287109375 109.19249725341797 10166.5458984375 109.20366668701172 14615.1240234375 109.24857330322266 13670.634765625 109.25151062011719 10586.478515625 109.35955047607422 18597.15625 109.36510467529297 7071.0078125 112.38479614257812 8827.330078125 112.70930480957031 9896.12890625 131.2683563232422 13851.0625 131.28424072265625 15689.8720703125 131.29066467285156 13083.453125 131.33609008789062 14408.55859375 131.34361267089844 11807.265625 131.3540496826172 14780.6162109375 131.3899383544922 20769.5546875 131.4391632080078 11214.5458984375 131.59896850585938 7406.09912109375 152.99996948242188 47271.625 153.01962280273438 7632435.0 153.03970336914062 41983.58984375 153.04544067382812 55073.70703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676095 PEPMASS=307.046387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676095 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676095 SCANS=422 70.50084686279297 4108.27685546875 70.5334243774414 4194.15380859375 70.54476165771484 6477.361328125 70.54953002929688 10010.646484375 70.55764770507812 8549.5927734375 70.56169128417969 11818.9150390625 70.56746673583984 15891.599609375 70.57505798339844 8196.71875 70.5826187133789 14430.3251953125 70.58708953857422 6559.259765625 70.59029388427734 7501.49609375 70.59536743164062 8774.3115234375 70.60169219970703 11696.451171875 70.60684204101562 9688.2529296875 70.61139678955078 5214.9814453125 70.6169204711914 14874.5654296875 70.6338119506836 13941.6484375 70.63963317871094 6598.46044921875 70.65033721923828 5067.27294921875 70.65725708007812 4411.90478515625 70.66030883789062 4608.32080078125 70.66852569580078 4789.5078125 70.6784439086914 5784.54248046875 70.69164276123047 4383.55810546875 73.18549346923828 4618.04833984375 75.55949401855469 4464.82470703125 76.81231689453125 3473.913818359375 80.4193115234375 3600.3134765625 82.56226348876953 3778.768310546875 85.26363372802734 10932.587890625 89.96453857421875 4648.654296875 90.60917663574219 3897.15576171875 93.92337036132812 4520.6806640625 93.94056701660156 6229.0537109375 93.94866180419922 14666.5947265625 93.96205139160156 9195.796875 93.9686050415039 7733.25 93.97586059570312 5884.4384765625 93.99641418457031 11539.0986328125 94.00608825683594 8524.921875 94.01390075683594 4781.17578125 94.02130889892578 11541.9873046875 94.02703094482422 5820.67333984375 94.04686737060547 7110.6181640625 94.0548095703125 4556.65869140625 94.07890319824219 4904.93603515625 94.10801696777344 3962.760009765625 94.13326263427734 3727.334716796875 108.02178955078125 8639.2900390625 109.02969360351562 137846.3125 131.2064208984375 12776.0986328125 131.2288818359375 7123.978515625 131.2532958984375 4797.12744140625 131.28419494628906 8115.04541015625 131.3030242919922 5933.32080078125 131.31451416015625 4767.90234375 131.3333282470703 4663.2451171875 131.3759307861328 5289.63623046875 152.88560485839844 5136.7666015625 152.8909149169922 8424.2294921875 152.98831176757812 18935.677734375 152.99386596679688 26024.521484375 153.01950073242188 3705116.0 153.03964233398438 18924.939453125 153.04534912109375 27806.552734375 153.0570526123047 18570.64453125 153.06253051757812 21418.98828125 153.12066650390625 5526.28515625 153.12542724609375 10973.5302734375 157.3582305908203 4691.19970703125 167.0168914794922 6248.45263671875 195.97633361816406 6997.87109375 195.9931640625 11042.5400390625 196.0293731689453 9578.0078125 196.07606506347656 8108.15673828125 196.10279846191406 7923.205078125 196.12168884277344 5153.25732421875 196.15093994140625 11496.455078125 196.20986938476562 5597.1044921875 196.22943115234375 6778.2744140625 196.2528076171875 6320.6796875 196.28736877441406 4933.2685546875 196.30946350097656 4568.9970703125 199.1356964111328 6096.400390625 199.9442596435547 9154.1669921875 201.1907501220703 4003.18212890625 205.54197692871094 4426.525390625 205.6934356689453 4151.892578125 206.19223022460938 7007.0380859375 211.21298217773438 5473.73486328125 260.96490478515625 10051.375 268.077392578125 3920.575927734375 271.0665283203125 6627.1318359375 271.0833740234375 4851.189453125 283.865478515625 14395.91796875 318.1451721191406 4480.76171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676096 PEPMASS=153.019669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676096 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676096 SCANS=438 54.93572235107422 9635.40625 54.938690185546875 13462.4970703125 54.94441604614258 17158.51171875 54.947391510009766 28239.830078125 54.95051574707031 33575.05078125 54.952571868896484 23353.263671875 54.95616912841797 27904.33203125 54.95906066894531 32481.80078125 54.96263122558594 24615.533203125 54.964962005615234 31896.720703125 54.96767044067383 17814.88671875 54.97336959838867 46337.4296875 54.979766845703125 17655.60546875 54.9832649230957 13117.5830078125 54.98591232299805 26604.3203125 54.98880386352539 19966.90625 54.99425506591797 15375.2841796875 54.9977912902832 28906.19921875 55.00260543823242 15338.197265625 55.00706100463867 12322.2353515625 55.00977325439453 26976.18359375 55.01435470581055 14096.505859375 55.01961898803711 20142.740234375 55.021602630615234 14947.7568359375 55.0245246887207 7513.580078125 55.03147506713867 23965.109375 55.03534698486328 8051.1650390625 55.041114807128906 8243.794921875 55.04337692260742 20781.81640625 55.04669952392578 6544.8056640625 55.04817581176758 5502.1123046875 55.05518341064453 19574.9609375 55.058372497558594 7289.5751953125 55.06724166870117 10991.255859375 55.07926940917969 8679.7607421875 61.46000289916992 5804.19970703125 66.20063018798828 6032.23681640625 66.50789642333984 6907.3701171875 70.56105041503906 8055.2763671875 70.56922149658203 11643.330078125 70.5753402709961 10615.8447265625 70.57872009277344 22332.017578125 70.5867691040039 18736.673828125 70.59171295166016 12736.9091796875 70.59576416015625 24685.576171875 70.6021728515625 15366.30078125 70.609619140625 23488.80078125 70.61461639404297 13198.076171875 70.62400817871094 11962.744140625 70.6258316040039 12218.5390625 70.6302719116211 10740.763671875 70.63449096679688 10886.474609375 70.63740539550781 7186.31396484375 70.63977813720703 9522.7626953125 70.64431762695312 22742.341796875 70.65777587890625 6790.27392578125 70.66136932373047 19912.8515625 70.67241668701172 9179.4501953125 70.67829895019531 11648.1923828125 70.68553161621094 6344.12255859375 70.68865203857422 11175.076171875 70.6928939819336 8277.2216796875 70.70596313476562 7126.193359375 70.72410583496094 5708.05810546875 72.57461547851562 5886.02880859375 79.32088470458984 5530.1103515625 79.84532928466797 5817.34521484375 81.50585174560547 5693.41015625 84.11062622070312 6713.0830078125 85.2591552734375 21668.220703125 85.264404296875 8301.9921875 93.95406341552734 10635.5234375 93.96102905273438 9954.251953125 93.9653549194336 7648.0087890625 93.97413635253906 13239.552734375 93.98169708251953 15774.458984375 93.98661804199219 19007.974609375 93.99292755126953 6356.32275390625 93.99844360351562 10143.986328125 94.0048599243164 13325.1416015625 94.0133285522461 6845.37646484375 94.03458404541016 17649.65234375 94.04149627685547 9640.11328125 94.05085754394531 7926.80126953125 94.05940246582031 13009.91015625 94.06621551513672 7772.12060546875 94.08335876464844 10956.05078125 94.09986114501953 6757.267578125 94.11983489990234 7135.78662109375 94.13602447509766 7041.5283203125 108.022216796875 17166.33984375 108.7011947631836 10957.78515625 108.85259246826172 10491.6748046875 108.85525512695312 6959.775390625 108.86294555664062 12543.607421875 108.86544036865234 7313.6103515625 108.86978149414062 13464.05859375 108.87299346923828 10680.7939453125 108.87641906738281 11081.0947265625 108.8834228515625 12014.49609375 108.88652801513672 10287.751953125 108.89373016357422 13683.8466796875 108.89698028564453 12107.4052734375 108.90032958984375 12393.478515625 108.90433502197266 18215.322265625 108.9109878540039 22257.58984375 108.91375732421875 13010.9404296875 108.9212875366211 18542.021484375 108.9242172241211 13208.2861328125 108.92805480957031 18571.37109375 108.93132019042969 16308.1865234375 108.93505096435547 25041.763671875 108.93785858154297 16203.3828125 108.94195556640625 23759.5546875 108.94449615478516 15403.4365234375 108.94891357421875 31125.52734375 108.95555877685547 27736.515625 108.95893859863281 26763.35546875 108.96234893798828 27026.16796875 108.96585083007812 29373.8359375 108.96919250488281 27911.4765625 108.97272491455078 36536.15234375 108.97615814208984 36129.6328125 108.9794692993164 35186.33203125 108.98307800292969 42055.734375 108.98634338378906 40464.671875 108.99002075195312 51761.38671875 108.99308013916016 42647.90234375 108.9969253540039 64701.8203125 108.99991607666016 51256.1640625 109.00375366210938 74470.6953125 109.00708770751953 74902.6875 109.01046752929688 79905.140625 109.01411437988281 102707.890625 109.01686096191406 68602.828125 109.02094268798828 24450.115234375 109.0298080444336 14127677.0 109.03722381591797 126769.5234375 109.04176330566406 84392.40625 109.0446548461914 76924.625 109.04846954345703 93170.2734375 109.05162811279297 70236.28125 109.05521392822266 68777.4453125 109.05877685546875 68179.8515625 109.061767578125 47794.96875 109.06575775146484 63223.37890625 109.068603515625 40257.8671875 109.07262420654297 52793.20703125 109.07574462890625 38053.2734375 109.07926940917969 37487.71484375 109.08274841308594 34795.9140625 109.08627319335938 34879.42578125 109.08963012695312 30831.736328125 109.09315490722656 29986.67578125 109.09642791748047 26059.05859375 109.10014343261719 29431.78515625 109.10310363769531 20584.689453125 109.10708618164062 28962.017578125 109.10997772216797 19387.130859375 109.11399841308594 29200.103515625 109.11670684814453 17455.361328125 109.12085723876953 22776.689453125 109.12374114990234 15435.8857421875 109.12767791748047 20795.712890625 109.1309814453125 17689.76171875 109.13446807861328 17313.451171875 109.13795471191406 16610.552734375 109.14107513427734 13098.8671875 109.14505767822266 19343.0390625 109.14743041992188 10925.39453125 109.15186309814453 17328.3671875 109.15507507324219 14013.548828125 109.15863800048828 13704.3740234375 109.16203308105469 12632.408203125 109.16537475585938 11105.9736328125 109.18286895751953 12745.482421875 109.1858139038086 8493.345703125 109.19664001464844 10824.4189453125 109.19950103759766 7108.02294921875 109.21060943603516 12579.55859375 109.36155700683594 9453.5634765625 131.26014709472656 17671.935546875 131.28201293945312 8625.0185546875 131.30433654785156 9260.119140625 131.3376922607422 13786.30859375 131.3557586669922 6428.26171875 131.36636352539062 8359.349609375 131.38409423828125 11179.3349609375 131.43348693847656 8940.736328125 140.58204650878906 6734.49755859375 152.98263549804688 38952.24609375 152.98818969726562 46005.296875 152.9998321533203 37677.37109375 153.01962280273438 7299427.0 153.03953552246094 47032.81640625 153.06275939941406 33406.453125 153.0683135986328 38211.71875 END IONS BEGIN IONS TITLE=CCMSLIB00006676097 PEPMASS=307.046204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676097 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676097 SCANS=440 70.57353210449219 6262.41259765625 70.57887268066406 12464.6640625 70.58232879638672 9184.3037109375 70.58775329589844 10049.6484375 70.59909057617188 14171.337890625 70.60537719726562 11789.572265625 70.6202621459961 12226.373046875 70.62433624267578 7171.3916015625 70.6319351196289 10322.6240234375 70.64141082763672 6261.3876953125 70.64900207519531 12457.134765625 70.65330505371094 6817.69140625 70.65986633300781 9341.9013671875 70.66783905029297 8562.658203125 70.6776351928711 7069.51904296875 70.686279296875 5832.17333984375 70.69503021240234 7360.75732421875 70.7033920288086 3904.201904296875 85.24347686767578 5547.15087890625 85.25627899169922 12878.017578125 85.27062225341797 5349.50927734375 86.47077178955078 3847.161376953125 93.95528411865234 6296.998046875 93.9736328125 7230.47900390625 93.9825439453125 7836.97119140625 93.98834228515625 11782.96875 94.00072479248047 6992.55810546875 94.01557159423828 10312.833984375 94.03579711914062 10625.875 94.04534149169922 4264.6826171875 94.0536117553711 6614.55126953125 94.06977081298828 7924.6455078125 94.08118438720703 9205.26953125 94.09523010253906 6074.50244140625 94.108154296875 8987.3447265625 94.12200927734375 3941.741455078125 94.13494110107422 4600.03173828125 94.17082977294922 3216.15625 94.21998596191406 4278.8271484375 105.39961242675781 3465.00439453125 109.02972412109375 117505.6640625 110.94193267822266 3747.47119140625 118.20343017578125 4361.66943359375 120.85525512695312 3725.030029296875 120.86091613769531 3812.43359375 128.34616088867188 4945.4052734375 131.26129150390625 7486.498046875 131.27227783203125 7657.92626953125 131.28244018554688 5829.61376953125 131.3003692626953 6835.28564453125 131.30691528320312 7594.93505859375 131.32638549804688 6264.26416015625 131.3350830078125 7102.07373046875 131.35316467285156 4376.94140625 131.77749633789062 3673.017822265625 137.45330810546875 4369.236328125 142.8582763671875 4051.958740234375 152.99412536621094 23598.388671875 152.99966430664062 23361.0078125 153.01956176757812 3596053.5 192.22805786132812 7969.29443359375 196.06211853027344 5726.10888671875 196.079345703125 7830.21923828125 196.09266662597656 4658.92041015625 196.11013793945312 5815.0166015625 196.128662109375 4538.4130859375 196.1493682861328 8136.82958984375 196.1757049560547 9643.5341796875 196.19261169433594 8976.42578125 196.24464416503906 10124.7939453125 196.32305908203125 7617.89453125 196.34703063964844 4510.40283203125 199.13157653808594 7277.84326171875 199.94754028320312 8622.9072265625 204.09869384765625 3856.478515625 206.20700073242188 7382.43310546875 236.2179718017578 4208.8017578125 255.61988830566406 4054.006103515625 257.0571594238281 5328.83544921875 260.9832763671875 6798.02978515625 271.0716247558594 14791.7451171875 274.53173828125 3914.899169921875 282.175537109375 4345.58447265625 283.86334228515625 18714.654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676098 PEPMASS=195.065933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676098 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676098 SCANS=895 52.91367721557617 3911.901123046875 53.91072082519531 4438.708984375 53.921939849853516 5851.427734375 53.924983978271484 5180.64404296875 53.929473876953125 8738.2294921875 53.933387756347656 14809.7099609375 53.93635559082031 20093.44921875 53.93873596191406 6367.16455078125 53.941246032714844 6565.80615234375 53.94599151611328 27082.060546875 53.954498291015625 13404.666015625 53.95750045776367 12034.48828125 53.96287536621094 30959.447265625 53.966304779052734 32053.453125 53.971805572509766 6858.56689453125 53.97467041015625 13786.67578125 53.98005294799805 10090.8408203125 53.98258590698242 11410.5244140625 53.98575210571289 17841.818359375 53.98691940307617 19344.296875 53.98970031738281 10493.283203125 53.993553161621094 11357.9638671875 53.99781799316406 12498.25 54.00273513793945 9678.5107421875 54.00593566894531 13739.6865234375 54.00871658325195 7974.0576171875 54.018218994140625 16091.3798828125 54.02488327026367 6983.53076171875 54.027488708496094 9312.3095703125 54.029850006103516 12547.9052734375 54.03645706176758 5156.78271484375 54.03887176513672 5698.998046875 54.04143524169922 9240.9775390625 54.050392150878906 6503.67431640625 54.05279541015625 8104.5595703125 54.06447982788086 7661.4951171875 59.014137268066406 50382.875 64.6934814453125 3103.608642578125 65.3386459350586 4014.880126953125 69.2551040649414 3817.0068359375 69.2668685913086 6194.89404296875 69.2723617553711 10478.451171875 69.27617645263672 9344.4833984375 69.28545379638672 11386.8193359375 69.2901382446289 17153.99609375 69.29802703857422 5519.07177734375 69.30305480957031 8305.4287109375 69.30734252929688 10528.4931640625 69.31114959716797 18069.51171875 69.31684875488281 8528.9443359375 69.3196792602539 12325.458984375 69.32797241210938 13708.2841796875 69.33325958251953 5630.8203125 69.33891296386719 8020.8759765625 69.3455810546875 15818.3564453125 69.3488998413086 6265.11376953125 69.35186004638672 7813.47119140625 69.3609619140625 10246.466796875 69.37022399902344 6691.6494140625 69.37554168701172 6207.705078125 69.38744354248047 5313.72119140625 69.39246368408203 4948.8125 69.40029907226562 5461.33154296875 69.42520141601562 3462.648681640625 73.65911865234375 5944.822265625 76.01203918457031 4258.244140625 85.14442443847656 4037.267578125 85.35984802246094 7564.23388671875 85.36431121826172 6807.3369140625 85.37147521972656 5682.35546875 85.38050079345703 4701.3681640625 85.38741302490234 4631.1396484375 87.47052764892578 3474.48779296875 92.22203063964844 4798.39013671875 92.2312240600586 5036.83837890625 92.24360656738281 11311.9365234375 92.25347900390625 5239.54150390625 92.26907348632812 14165.4365234375 92.27632141113281 7405.56396484375 92.28816986083984 6440.4990234375 92.29431915283203 5893.25537109375 92.30192565917969 10580.3271484375 92.3173828125 5614.1826171875 92.32805633544922 9112.7109375 92.36019134521484 6189.34423828125 92.36712646484375 6697.251953125 94.06424713134766 3621.373046875 96.39595031738281 4090.4501953125 108.02180480957031 79405.28125 109.06608581542969 9871.765625 110.40277099609375 4199.76953125 110.70874786376953 4290.9501953125 115.5448226928711 3519.860595703125 119.0504150390625 322090.25 121.02955627441406 25479.966796875 122.03736877441406 23666.5 123.04531860351562 679657.875 123.07708740234375 4776.9482421875 123.08097839355469 6472.75146484375 124.01673126220703 84777.796875 125.02444458007812 26008.3671875 128.8190155029297 3979.89599609375 128.83221435546875 5066.41796875 128.8437042236328 5150.86669921875 128.86724853515625 8943.5419921875 128.8955535888672 6099.07275390625 128.91012573242188 6780.79296875 128.9280242919922 8677.15234375 128.9730682373047 6343.65185546875 129.01519775390625 5191.07568359375 133.0660858154297 23678.330078125 134.03750610351562 280565.4375 134.98593139648438 8442.671875 134.99534606933594 10048.2060546875 135.0011749267578 8000.7568359375 135.00955200195312 15972.7080078125 135.01625061035156 9847.2998046875 135.02325439453125 15564.5615234375 135.02809143066406 16499.697265625 135.04522705078125 2668908.25 135.0658721923828 13690.6787109375 135.070556640625 14455.765625 135.07447814941406 11037.921875 135.0850372314453 11693.6220703125 135.0990753173828 7530.126953125 135.10357666015625 6137.24560546875 135.10818481445312 4997.36474609375 135.11827087402344 6483.68505859375 135.12179565429688 4238.45849609375 136.01290893554688 8329.490234375 136.01708984375 17999.02734375 136.03170776367188 16734.201171875 136.0363006591797 19597.576171875 136.052978515625 2875786.5 136.06996154785156 13002.70703125 136.07473754882812 19183.712890625 136.10385131835938 8308.28515625 136.1082000732422 12588.1669921875 137.025146484375 7503.27490234375 138.328369140625 4184.57958984375 149.0609130859375 80417.71875 150.03228759765625 41862.6328125 151.00596618652344 6887.490234375 151.01034545898438 5580.12255859375 151.0175018310547 11081.77734375 151.04022216796875 148718.828125 151.05599975585938 17304.9921875 151.07638549804688 2703309.0 151.09536743164062 7817.0107421875 151.10081481933594 14923.6435546875 151.1067352294922 17382.6484375 151.11094665527344 11515.0615234375 151.11737060546875 10781.1484375 151.12338256835938 11042.4384765625 151.12857055664062 8517.3017578125 151.13412475585938 7789.45068359375 151.14010620117188 7706.29833984375 151.14564514160156 6936.58642578125 151.1516571044922 6777.85498046875 162.03199768066406 41309.24609375 163.04026794433594 8713.4912109375 163.35882568359375 3940.522216796875 177.0556640625 638069.75 180.04248046875 23852.55078125 183.79501342773438 4101.7080078125 192.4255828857422 5856.966796875 192.4434814453125 6455.52001953125 192.46885681152344 8781.681640625 192.49972534179688 7664.01806640625 192.52096557617188 4828.01123046875 192.54953002929688 10650.0205078125 192.56968688964844 8570.4326171875 192.6010284423828 9878.9091796875 192.6845703125 10902.38671875 192.76385498046875 5094.2451171875 192.84002685546875 5221.8193359375 200.29910278320312 9792.9453125 206.41339111328125 4446.2490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676099 PEPMASS=391.139435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676099 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676099 SCANS=899 96.38697052001953 4185.99560546875 101.7189712524414 4265.68994140625 119.04997253417969 6773.72314453125 121.0297622680664 9356.4150390625 125.87300872802734 4014.989013671875 126.23168182373047 4411.6640625 128.81610107421875 11331.0234375 128.8516387939453 8704.2392578125 128.85887145996094 6265.55908203125 128.87039184570312 4893.92431640625 128.88282775878906 5243.8681640625 128.90818786621094 7723.45703125 128.91824340820312 10293.89453125 128.95201110839844 7998.83203125 128.95956420898438 5060.0322265625 128.9890594482422 3782.1015625 135.04501342773438 37401.23046875 136.05291748046875 48085.83984375 151.0762176513672 26137.2421875 173.33602905273438 5249.55224609375 177.0550994873047 8386.7919921875 192.06207275390625 6889.88525390625 192.40606689453125 8228.1416015625 192.48141479492188 12552.60546875 192.5409698486328 7306.9794921875 192.57217407226562 11140.271484375 192.6100311279297 6945.59716796875 192.6570587158203 7268.4091796875 192.68585205078125 4603.40478515625 192.7643280029297 4989.560546875 194.98828125 13937.2197265625 194.99615478515625 17290.154296875 195.02122497558594 18241.7734375 195.02914428710938 23668.599609375 195.06588745117188 3349600.75 195.0946807861328 17852.73046875 195.13645935058594 14815.8544921875 195.14437866210938 14974.3349609375 199.42608642578125 5023.2412109375 200.29949951171875 7402.05126953125 206.41867065429688 5271.73779296875 207.0645751953125 4140.86669921875 209.8332977294922 4142.62548828125 225.37185668945312 4807.71484375 228.67198181152344 4869.10693359375 230.62094116210938 5047.73974609375 261.24951171875 6512.63232421875 270.8375244140625 9852.703125 280.50714111328125 3765.84326171875 282.9564514160156 4108.16162109375 283.8629455566406 22207.357421875 318.2064208984375 4365.1494140625 318.2900695800781 7187.3076171875 318.3871765136719 3991.4599609375 341.2225341796875 7633.1650390625 341.4744873046875 28732.078125 353.7487487792969 15897.5615234375 403.4268798828125 4454.48681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676100 PEPMASS=413.120667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676100 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676100 SCANS=1147 100.98474884033203 4331.02587890625 111.34424591064453 4272.43359375 114.38566589355469 3902.81298828125 122.93009948730469 3837.830810546875 127.3077163696289 3813.712890625 128.77891540527344 5228.6884765625 128.7922821044922 4872.4638671875 128.8195037841797 10077.896484375 128.8657684326172 3974.139404296875 128.87490844726562 7944.58251953125 128.90032958984375 6612.60205078125 128.94613647460938 4932.87890625 149.44398498535156 3685.349365234375 157.22747802734375 4335.11328125 192.0674591064453 5423.61328125 192.41078186035156 10322.4912109375 192.49066162109375 10024.90625 192.5166015625 7597.45556640625 192.5612335205078 9370.88671875 192.58253479003906 7657.2080078125 192.63819885253906 4551.97998046875 192.6624755859375 7365.59619140625 192.7162322998047 4420.21630859375 195.01580810546875 3877.120849609375 199.3818359375 4446.51123046875 200.30142211914062 8882.71484375 206.4119873046875 5447.21044921875 241.84536743164062 3456.25537109375 261.2407531738281 7364.54248046875 270.84478759765625 11630.060546875 283.76312255859375 3979.4892578125 283.8629150390625 22043.67578125 318.1893615722656 4504.8505859375 341.2064514160156 8134.181640625 341.34539794921875 5063.38623046875 341.45721435546875 27073.712890625 341.5187683105469 4335.85986328125 341.5691833496094 5731.00830078125 343.4784240722656 4050.0546875 345.1329040527344 22482.8671875 353.7568664550781 12420.2578125 358.1960144042969 4441.9326171875 367.1156311035156 241406.21875 END IONS BEGIN IONS TITLE=CCMSLIB00006676101 PEPMASS=195.065918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676101 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676101 SCANS=1370 53.8171272277832 4643.20849609375 53.820533752441406 4498.71923828125 53.822689056396484 10672.87890625 53.82895278930664 17064.177734375 53.83163070678711 14498.375 53.834041595458984 24797.541015625 53.840087890625 23907.205078125 53.845794677734375 17964.55859375 53.85096740722656 19505.974609375 53.85467529296875 27231.80859375 53.86094665527344 9661.04296875 53.86724853515625 18461.953125 53.86907196044922 11196.5068359375 53.871681213378906 6958.0478515625 53.87446212768555 10583.16015625 53.87657165527344 9272.5283203125 53.87981033325195 17728.212890625 53.8837776184082 17885.89453125 53.88645935058594 9634.4443359375 53.89031982421875 24519.0859375 53.89621353149414 12795.126953125 53.89863967895508 5909.86376953125 53.90186309814453 19078.314453125 53.90513229370117 5092.4814453125 53.90804672241211 11322.0615234375 53.91092300415039 7814.05029296875 53.91368865966797 8175.85693359375 53.919437408447266 6504.6015625 53.922698974609375 10852.19140625 53.926448822021484 8265.0537109375 53.93069076538086 5457.3583984375 53.9342041015625 11192.041015625 53.93816375732422 8425.4951171875 53.94114303588867 5231.83544921875 53.94578170776367 8941.984375 53.95053482055664 3529.918701171875 53.95761489868164 5805.42626953125 53.960243225097656 4216.99951171875 53.971275329589844 3052.227294921875 53.97263717651367 3456.875732421875 57.61008834838867 4151.0751953125 69.12732696533203 4299.8310546875 69.12934875488281 3604.93359375 69.13605499267578 7380.84033203125 69.13909912109375 7795.5732421875 69.14305877685547 13249.0078125 69.1461181640625 7934.7265625 69.15009307861328 11785.314453125 69.15190124511719 12290.693359375 69.15584564208984 6886.7177734375 69.15977478027344 16288.9619140625 69.16740417480469 15855.6552734375 69.17376708984375 11920.4091796875 69.18214416503906 6303.66357421875 69.18546295166016 10742.904296875 69.19514465332031 9644.33984375 69.19927978515625 6360.44091796875 69.20280456542969 5821.55224609375 69.20819091796875 14338.1494140625 69.21442413330078 8925.5458984375 69.21847534179688 8026.689453125 69.22191619873047 9710.66796875 69.22624206542969 12718.71875 69.23517608642578 5479.08154296875 69.23828887939453 9037.6337890625 69.24971008300781 6007.64794921875 69.26398468017578 4571.04248046875 69.26660919189453 6054.498046875 69.2695541381836 5722.59619140625 69.28352355957031 5808.60888671875 69.28657531738281 3925.763427734375 70.96566009521484 6124.84716796875 84.97677612304688 4239.87255859375 85.38329315185547 9577.0810546875 85.39627075195312 4041.688232421875 87.99081420898438 3677.306640625 89.03666687011719 5535.78466796875 91.64865112304688 4802.5107421875 92.04334259033203 3694.26953125 92.04753875732422 5586.375 92.06861877441406 5149.5732421875 92.07344055175781 11415.84375 92.08477020263672 11153.0029296875 92.09568786621094 6996.466796875 92.1032485961914 4286.568359375 92.11259460449219 6622.88916015625 92.12232971191406 7281.44775390625 92.1299819946289 6786.267578125 92.13702392578125 4317.9150390625 92.14405822753906 12544.8203125 92.1857681274414 4434.96533203125 92.20076751708984 4198.60107421875 92.22695922851562 7427.595703125 92.25273132324219 5411.166015625 118.1156005859375 4096.20068359375 123.04552459716797 7281.6962890625 124.05831909179688 3685.88818359375 127.81257629394531 3990.364990234375 128.57275390625 4826.955078125 128.59251403808594 6867.525390625 128.6113739013672 9503.2021484375 128.62042236328125 4972.248046875 128.63865661621094 5789.501953125 128.66610717773438 8146.93701171875 128.69398498535156 7485.791015625 128.78564453125 4134.37939453125 135.04507446289062 54636.9765625 136.05296325683594 36691.359375 148.76687622070312 3722.38134765625 150.05703735351562 4036.736572265625 151.07635498046875 45463.36328125 157.14736938476562 3696.26171875 157.15396118164062 3423.146728515625 167.1932830810547 4659.86083984375 167.22450256347656 3661.15478515625 177.05569458007812 9852.5595703125 179.83517456054688 3567.295166015625 183.65586853027344 3982.42529296875 189.1192169189453 4958.52099609375 192.07089233398438 9689.40625 192.08203125 9049.611328125 192.10887145996094 8024.77001953125 192.13157653808594 4396.27490234375 192.15219116210938 4238.33740234375 192.1697998046875 7491.3662109375 192.21348571777344 9594.6201171875 192.23812866210938 12997.87109375 192.29551696777344 9210.6640625 192.31231689453125 4498.09375 192.3444061279297 5731.501953125 192.37686157226562 6975.484375 192.4619598388672 5297.85986328125 199.45404052734375 5061.93701171875 200.33255004882812 10022.5478515625 201.1661376953125 4381.4853515625 206.41424560546875 8487.4931640625 218.71578979492188 4132.0810546875 248.4969024658203 4401.2705078125 261.2409362792969 7684.91796875 270.7616271972656 7658.55615234375 273.2858581542969 4599.59423828125 283.8629150390625 19446.67578125 303.19732666015625 3755.4111328125 317.70941162109375 5872.47021484375 317.81939697265625 4702.7861328125 333.144287109375 4725.8310546875 341.2111511230469 10331.5771484375 341.4275207519531 5222.51708984375 341.4796142578125 4607.75 341.5338134765625 26183.458984375 353.35833740234375 5766.8515625 353.6381530761719 11301.4970703125 362.8453674316406 4282.59814453125 447.4812316894531 4911.55029296875 464.4346923828125 12222.376953125 572.2694702148438 4034.32666015625 572.34326171875 4523.779296875 572.8156127929688 10694.4814453125 599.049560546875 3937.251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676102 PEPMASS=391.139252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676102 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676102 SCANS=873 95.07447052001953 3541.1728515625 96.2105484008789 3951.150634765625 96.99740600585938 4423.97216796875 121.02996063232422 6793.591796875 127.3852310180664 4330.79638671875 128.46372985839844 7020.29833984375 128.4786376953125 7815.1513671875 128.48779296875 6127.1669921875 128.50389099121094 8692.572265625 128.5124053955078 4150.52685546875 128.53001403808594 4654.0556640625 128.53802490234375 5460.5439453125 128.54754638671875 6987.59814453125 128.56057739257812 8520.28515625 128.5736541748047 5738.3076171875 128.6082305908203 6662.59619140625 128.64891052246094 6836.0048828125 135.04486083984375 24998.400390625 135.99920654296875 3799.73291015625 136.0529327392578 45555.73828125 140.33209228515625 4200.9228515625 151.07643127441406 21534.6328125 157.1617889404297 4861.67333984375 157.56387329101562 3816.689453125 173.26731872558594 4474.4921875 177.05618286132812 5017.396484375 177.8249969482422 4877.029296875 191.91104125976562 8321.841796875 191.92901611328125 6870.36181640625 191.94808959960938 8802.9970703125 191.9744873046875 6130.57421875 191.9871368408203 7671.55908203125 192.00645446777344 8713.5830078125 192.02761840820312 7431.22900390625 192.0543975830078 6376.814453125 192.0762176513672 10661.7626953125 192.1127471923828 6051.40576171875 192.13612365722656 8739.4599609375 192.15330505371094 6928.0380859375 195.0375518798828 16506.595703125 195.04763793945312 12839.91015625 195.06588745117188 3064581.5 195.12843322753906 12257.271484375 195.13600158691406 16221.4619140625 199.44717407226562 7155.9521484375 200.326416015625 8670.00390625 222.64727783203125 3650.1103515625 261.2635498046875 7462.18359375 270.7376403808594 7973.7177734375 273.7595520019531 5010.0986328125 283.8616638183594 18000.20703125 286.3281555175781 4248.5087890625 305.3374938964844 3864.724609375 317.396728515625 5913.86181640625 317.53118896484375 5269.92431640625 341.2304382324219 7034.927734375 341.436279296875 19071.8359375 341.49237060546875 10280.5537109375 353.15582275390625 5798.27978515625 353.6186828613281 12321.0048828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676103 PEPMASS=413.121826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676103 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676103 SCANS=1131 101.02426147460938 3933.011962890625 103.38701629638672 3792.85986328125 103.48432159423828 3870.79052734375 128.44482421875 5044.37060546875 128.47216796875 4381.82275390625 128.48728942871094 13687.8212890625 128.50259399414062 7802.39453125 128.52976989746094 7585.283203125 128.54336547851562 5109.73779296875 128.585205078125 4431.7783203125 128.5977325439453 5030.07666015625 128.63198852539062 3999.12548828125 128.63723754882812 4116.2548828125 130.15597534179688 3636.395751953125 139.76846313476562 3749.132568359375 140.82632446289062 4885.50341796875 155.23233032226562 3894.660888671875 166.02696228027344 4455.2705078125 191.92031860351562 11814.2666015625 191.9488525390625 6903.109375 191.96986389160156 8638.2880859375 191.99549865722656 10222.3603515625 192.06666564941406 7510.3115234375 192.083984375 10392.15234375 192.09732055664062 4831.5263671875 192.13316345214844 6161.6083984375 192.16249084472656 8943.0634765625 192.21469116210938 5722.15478515625 199.44760131835938 7584.53955078125 200.32882690429688 8362.296875 245.04896545410156 3800.216796875 260.16265869140625 4180.748046875 261.2581787109375 10058.0244140625 270.81219482421875 6799.36279296875 270.8370361328125 6031.24365234375 283.8628845214844 18923.455078125 317.2195129394531 7785.365234375 317.384521484375 7778.40771484375 317.5037536621094 5225.93115234375 317.5570373535156 6056.19580078125 329.33636474609375 3943.4716796875 341.23406982421875 7986.38916015625 341.4004821777344 5479.65087890625 341.51025390625 27806.7890625 341.6207275390625 4895.369140625 346.1375427246094 22152.36328125 353.7275390625 9918.23828125 368.1188659667969 38039.53515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676104 PEPMASS=195.065842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676104 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676104 SCANS=904 50.30644607543945 3428.618408203125 53.41354751586914 3785.282470703125 53.821502685546875 9894.8623046875 53.823856353759766 13397.974609375 53.8274040222168 11227.3515625 53.830326080322266 12310.859375 53.83285140991211 15904.6689453125 53.83493423461914 28178.3125 53.838905334472656 19336.279296875 53.841304779052734 10985.1240234375 53.84748077392578 19210.67578125 53.850830078125 14930.1005859375 53.85517501831055 14217.578125 53.857295989990234 21391.0859375 53.863468170166016 25385.716796875 53.870059967041016 15821.5517578125 53.87639236450195 20520.95703125 53.87980651855469 12428.1220703125 53.883853912353516 4031.50146484375 53.88804244995117 13052.8955078125 53.89134979248047 11283.43359375 53.89433288574219 10620.130859375 53.90007400512695 15722.5673828125 53.905662536621094 10833.9736328125 53.911808013916016 17970.37890625 53.91655349731445 6269.96044921875 53.923255920410156 14563.0146484375 53.92863082885742 4493.90771484375 53.93477249145508 7806.095703125 53.94075393676758 4885.54638671875 53.946319580078125 9095.3330078125 53.95060348510742 3484.27099609375 53.958518981933594 6655.81787109375 54.29188537597656 3781.24462890625 56.75790023803711 3809.01318359375 59.01413345336914 46675.46875 60.71729278564453 4247.556640625 69.1259765625 8720.19921875 69.13445281982422 6676.03662109375 69.14230346679688 13444.1474609375 69.14533996582031 9995.0126953125 69.15193176269531 8010.8798828125 69.15502166748047 7441.328125 69.16171264648438 16583.84765625 69.16612243652344 4401.4287109375 69.17493438720703 12644.7744140625 69.18272399902344 14793.7822265625 69.1925048828125 10249.8662109375 69.19709777832031 9067.1025390625 69.20054626464844 9095.275390625 69.2072982788086 10487.6708984375 69.21340942382812 5616.27392578125 69.21797180175781 6100.10595703125 69.2242660522461 6860.8896484375 69.22865295410156 6000.34912109375 69.23514556884766 10609.4970703125 69.24014282226562 6864.5693359375 69.2447738647461 7597.6533203125 69.25212097167969 9887.2783203125 69.26812744140625 7983.73681640625 69.28569030761719 5233.87158203125 84.59723663330078 4037.087158203125 85.36405944824219 13275.2587890625 85.37805938720703 5478.86376953125 91.74848175048828 3438.217041015625 92.0481185913086 11143.7783203125 92.05472564697266 6241.361328125 92.07378387451172 15517.9482421875 92.08124542236328 4085.009033203125 92.09395599365234 8542.3671875 92.10308837890625 8490.9482421875 92.1129379272461 9630.828125 92.12010192871094 7522.81884765625 92.12759399414062 8376.5732421875 92.14482116699219 3880.939697265625 92.14659881591797 3700.52880859375 92.16456604003906 4092.068603515625 92.1681137084961 4042.821533203125 92.17497253417969 5226.06787109375 92.1817626953125 5560.97509765625 92.1912841796875 7510.04638671875 92.20724487304688 5672.54638671875 92.36683654785156 3766.14013671875 95.0998764038086 3951.0009765625 108.02188110351562 71713.046875 109.06604766845703 8411.17578125 119.05039978027344 342990.375 121.02976989746094 29561.61328125 122.0374984741211 22789.162109375 123.0453109741211 677539.5 123.08100128173828 9720.0419921875 124.01663208007812 79509.7421875 125.02438354492188 29029.6796875 128.54946899414062 4659.9833984375 128.56712341308594 4645.01708984375 128.5882110595703 7344.39208984375 128.59475708007812 8438.06640625 128.61886596679688 7147.32421875 128.6311798095703 5581.5361328125 128.6368865966797 3701.504150390625 128.6494598388672 7932.46875 128.65821838378906 5358.65966796875 128.67727661132812 6725.33056640625 128.6963348388672 4949.33642578125 128.7119903564453 5576.64111328125 128.73617553710938 6827.2451171875 128.76568603515625 3726.84228515625 128.78085327148438 5889.619140625 133.0663299560547 18277.6796875 134.03750610351562 249194.171875 134.95730590820312 5185.13720703125 134.9633026123047 4428.2294921875 134.97149658203125 5392.404296875 134.98095703125 7043.28857421875 134.98678588867188 6222.4052734375 134.9952392578125 11602.044921875 135.00428771972656 8199.9033203125 135.00843811035156 9053.564453125 135.01429748535156 14559.103515625 135.02333068847656 14514.921875 135.02755737304688 15672.1669921875 135.04522705078125 2758794.75 135.0640411376953 12888.7080078125 135.07081604003906 14430.34375 135.0802764892578 14230.73828125 135.08926391601562 8159.47509765625 135.0939178466797 7729.73974609375 135.0988311767578 7081.40185546875 135.10321044921875 5977.6904296875 135.10791015625 5142.3720703125 135.11253356933594 4496.41064453125 135.13699340820312 4892.32373046875 135.14158630371094 4116.7919921875 135.14527893066406 3633.907470703125 135.99853515625 7944.5830078125 136.00254821777344 11807.3017578125 136.0221710205078 15025.72265625 136.02676391601562 20784.54296875 136.03173828125 16412.451171875 136.03646850585938 18311.501953125 136.052978515625 2870451.5 136.07022094726562 17468.515625 136.0745086669922 19431.75 149.06092834472656 84918.875 150.03213500976562 54786.625 150.977783203125 5523.685546875 150.98411560058594 5266.455078125 151.00054931640625 7087.849609375 151.0109100341797 5850.869140625 151.01719665527344 9890.078125 151.0402069091797 134975.09375 151.055419921875 13778.166015625 151.0763702392578 2684279.5 151.0960235595703 11418.1982421875 151.1009063720703 16433.494140625 151.1056671142578 12342.5126953125 151.1121826171875 13961.8115234375 151.1177520751953 12360.3671875 151.1292724609375 10330.56640625 151.13467407226562 10470.8818359375 151.14599609375 8847.78515625 151.1516571044922 7138.19140625 151.16293334960938 6670.99853515625 151.16806030273438 4704.3994140625 151.1725616455078 3593.75146484375 157.2073211669922 5876.47119140625 162.03236389160156 45296.8671875 163.04100036621094 8130.63916015625 177.05564880371094 632680.8125 180.0420684814453 17546.775390625 185.455322265625 3750.312255859375 192.04483032226562 10591.91015625 192.07774353027344 10193.1025390625 192.09446716308594 7423.45166015625 192.12255859375 5685.25390625 192.15960693359375 7369.2080078125 192.17945861816406 7319.77685546875 192.1896514892578 5061.17431640625 192.20948791503906 5060.72412109375 192.24497985839844 10162.91015625 192.27976989746094 4987.478515625 192.28900146484375 5665.20947265625 192.32411193847656 9100.78515625 192.39866638183594 6750.01220703125 192.43988037109375 3763.684814453125 200.3621368408203 10532.2841796875 206.43609619140625 4167.42138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676105 PEPMASS=391.138855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676105 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676105 SCANS=906 102.55437469482422 4991.2783203125 108.46240997314453 4505.18359375 115.61734008789062 4037.542724609375 121.02861785888672 5180.8505859375 122.14839935302734 4219.8095703125 128.49026489257812 4478.1923828125 128.5334014892578 7030.86962890625 128.5428924560547 9737.55078125 128.56065368652344 7675.6015625 128.577880859375 3857.09326171875 128.58514404296875 5997.48876953125 128.59671020507812 4754.61572265625 128.60313415527344 6404.1796875 128.61167907714844 7313.50341796875 128.6261444091797 5326.892578125 128.6566619873047 6151.50439453125 135.04476928710938 29826.986328125 136.05307006835938 41252.13671875 141.34756469726562 4660.4326171875 151.07632446289062 17507.03125 157.18511962890625 3800.8828125 162.4203643798828 3416.572509765625 172.4616241455078 3892.285888671875 174.2740020751953 4011.08251953125 177.05564880371094 7678.703125 192.00314331054688 13194.4248046875 192.0354461669922 8303.3203125 192.08323669433594 9668.5146484375 192.1336212158203 6174.900390625 192.1549835205078 8293.185546875 192.17457580566406 6013.513671875 192.2133331298828 7191.43701171875 192.23004150390625 4802.17724609375 192.25259399414062 5122.634765625 192.2720184326172 5452.63623046875 192.2941131591797 5737.24658203125 192.3109130859375 3932.275146484375 192.36814880371094 4495.17724609375 194.2830810546875 4753.66796875 194.93919372558594 8927.833984375 194.94654846191406 10660.12109375 194.9800262451172 11015.6494140625 194.98782348632812 17348.001953125 195.02125549316406 19812.41015625 195.0289764404297 25280.603515625 195.04714965820312 13804.587890625 195.0659637451172 3469841.5 195.10348510742188 18916.064453125 195.1115264892578 20981.65234375 195.144775390625 9815.1025390625 195.15248107910156 15301.24609375 195.269775390625 5944.84814453125 195.27593994140625 7822.056640625 195.28353881835938 3824.84912109375 199.47511291503906 7189.81494140625 200.36268615722656 9896.58203125 206.4451141357422 8710.5439453125 230.2726287841797 3895.075927734375 261.2819519042969 7908.88427734375 270.8084411621094 9342.203125 283.67236328125 4124.23291015625 283.8617858886719 21488.666015625 317.5275573730469 5378.41650390625 317.6543273925781 5308.0068359375 317.7066345214844 4626.3154296875 318.03717041015625 4711.19189453125 324.6166076660156 4340.0703125 333.08941650390625 4159.72705078125 341.26312255859375 6451.6376953125 341.3640441894531 3521.432373046875 341.3769836425781 3545.47607421875 341.470703125 28320.82421875 349.04803466796875 4800.17138671875 349.24444580078125 5108.02685546875 349.4714660644531 4761.26611328125 353.7059020996094 12320.3759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676106 PEPMASS=413.121033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676106 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676106 SCANS=1143 113.85650634765625 4657.166015625 118.38867950439453 4364.80712890625 128.39964294433594 7527.51806640625 128.4082489013672 11224.072265625 128.43222045898438 9614.6123046875 128.4416961669922 7357.3857421875 128.4453887939453 6892.1611328125 128.4542999267578 4330.4345703125 128.47605895996094 3840.73193359375 128.4951171875 7744.36279296875 128.53872680664062 6204.9951171875 128.55270385742188 4381.3095703125 128.60794067382812 3574.866455078125 135.47244262695312 3876.761962890625 165.07115173339844 4051.724609375 167.21693420410156 4957.12939453125 174.04098510742188 3600.208740234375 188.30426025390625 3493.02490234375 191.79736328125 13558.912109375 191.81932067871094 7347.40380859375 191.84400939941406 7251.29296875 191.87171936035156 12056.216796875 191.900390625 6380.66162109375 191.9208221435547 5149.47705078125 191.96762084960938 8736.17578125 192.01638793945312 7218.32275390625 192.04290771484375 8054.36181640625 192.12216186523438 4950.87158203125 199.47509765625 4841.6728515625 200.36257934570312 6836.01318359375 206.43736267089844 8760.162109375 208.35647583007812 4908.453125 222.81980895996094 4609.13916015625 230.10748291015625 5670.1123046875 230.3108367919922 5659.37060546875 233.9777374267578 4159.74609375 239.91444396972656 4670.29736328125 243.31297302246094 4373.37890625 247.2708740234375 3734.04736328125 247.89218139648438 4782.6015625 252.9091033935547 3822.447021484375 261.2740173339844 9916.404296875 265.3429260253906 4533.61572265625 270.77203369140625 12097.1630859375 283.86407470703125 21553.037109375 295.53558349609375 3924.97412109375 305.83209228515625 4058.56005859375 317.0413818359375 4739.7734375 317.1623229980469 6346.001953125 317.214111328125 7230.7958984375 328.2860412597656 4684.24755859375 341.2537841796875 12050.2158203125 341.3988952636719 3852.396728515625 341.5098876953125 25705.1015625 341.61920166015625 4838.1376953125 345.1335754394531 59403.58203125 353.66278076171875 12335.1455078125 367.11553955078125 531365.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006676107 PEPMASS=195.066269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676107 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676107 SCANS=898 53.08893966674805 3564.25 54.10198974609375 4846.51318359375 54.10552978515625 4710.60888671875 54.11174011230469 4839.5751953125 54.11500549316406 6615.27880859375 54.12727355957031 9657.052734375 54.133094787597656 17347.978515625 54.13811492919922 17024.5 54.140960693359375 9371.1845703125 54.14473342895508 32799.5234375 54.14903259277344 22993.638671875 54.15225601196289 23270.185546875 54.15607452392578 22400.91015625 54.1602783203125 16860.017578125 54.166690826416016 19104.703125 54.16948318481445 15855.1630859375 54.17223358154297 8000.552734375 54.17617416381836 8954.740234375 54.17769241333008 8634.1484375 54.18103790283203 12254.1494140625 54.184444427490234 11963.7490234375 54.190223693847656 7760.0869140625 54.19602584838867 9716.3837890625 54.19854736328125 9869.89453125 54.20124816894531 16820.83203125 54.205345153808594 4739.548828125 54.20744705200195 6463.0791015625 54.21282196044922 17061.3828125 54.21592330932617 7449.19580078125 54.21891784667969 5896.09521484375 54.22166442871094 7330.91845703125 54.22452926635742 11778.955078125 54.22812271118164 6081.9921875 54.23591232299805 9710.2255859375 54.23988342285156 4314.36279296875 54.24748229980469 7128.73291015625 54.250244140625 3374.265869140625 54.25600814819336 3916.31640625 54.25877380371094 3753.353759765625 54.271480560302734 3593.03271484375 55.14663314819336 3596.887451171875 59.01417922973633 48861.25390625 68.98368835449219 4081.6845703125 69.52495574951172 7522.6103515625 69.53089141845703 7916.572265625 69.53572845458984 5231.89306640625 69.54156494140625 18774.54296875 69.5442886352539 8158.619140625 69.54800415039062 15866.8251953125 69.55304718017578 13534.8095703125 69.55744934082031 16053.791015625 69.56488037109375 7712.95263671875 69.57303619384766 10066.265625 69.57785034179688 8363.3232421875 69.5815200805664 6263.1943359375 69.59940338134766 5274.8154296875 69.60761260986328 8249.228515625 69.61742401123047 5098.90576171875 69.61968231201172 7907.810546875 69.62410736083984 8432.1181640625 69.63712310791016 5821.94970703125 69.64061737060547 7578.25634765625 69.65320587158203 4138.29736328125 69.69193267822266 4716.72412109375 70.96559143066406 4768.841796875 76.88874053955078 3450.082275390625 78.5441665649414 4465.81201171875 79.4807357788086 4085.156494140625 82.40397644042969 5690.0703125 85.3070068359375 5506.4853515625 85.31385803222656 5194.1484375 85.3209228515625 10827.6708984375 85.32782745361328 5617.0341796875 85.3342514038086 5545.75634765625 85.34178161621094 4040.158935546875 88.1246566772461 3613.820068359375 88.61290740966797 6470.71630859375 92.57820129394531 8943.95703125 92.58757781982422 9550.7529296875 92.59417724609375 6200.4150390625 92.6025161743164 14232.85546875 92.60759735107422 9594.9365234375 92.61250305175781 5824.46728515625 92.62056732177734 6347.568359375 92.62738037109375 5449.0625 92.63370513916016 7108.40234375 92.65650177001953 5296.5439453125 92.66767120361328 6294.87939453125 92.67256164550781 5248.880859375 92.67797088623047 6834.54345703125 92.682373046875 6575.8056640625 92.69377899169922 3588.287353515625 92.69725799560547 4429.861328125 92.704345703125 5548.396484375 92.70858001708984 5139.49951171875 92.7292251586914 4447.72119140625 98.49359893798828 4170.0322265625 107.0514907836914 6484.73681640625 108.02196502685547 61003.359375 109.06671905517578 5464.11962890625 119.05058288574219 288288.90625 119.59021759033203 4159.4765625 121.02976989746094 26453.826171875 122.03791809082031 17013.509765625 123.04550170898438 569075.5 123.08067321777344 5736.9521484375 124.016845703125 59470.29296875 125.02500915527344 11475.744140625 127.80433654785156 3828.810546875 129.29571533203125 5487.41162109375 129.31785583496094 7885.24853515625 129.32867431640625 9186.513671875 129.33734130859375 12167.017578125 129.3473358154297 6024.80078125 129.37440490722656 6853.51123046875 129.4177703857422 5966.12158203125 129.4243621826172 4991.71826171875 129.4334716796875 3558.00439453125 129.4572296142578 4326.41943359375 129.46163940429688 4094.518310546875 133.06622314453125 17636.435546875 134.03773498535156 219747.78125 134.9762420654297 4966.7353515625 134.98048400878906 4293.8349609375 134.98419189453125 4258.4072265625 134.9906463623047 8058.4033203125 134.99636840820312 5650.28662109375 135.00497436523438 12408.126953125 135.01304626464844 7418.24951171875 135.01893615722656 12572.220703125 135.02301025390625 11984.5791015625 135.02835083007812 13669.8837890625 135.04542541503906 2267296.25 135.06602478027344 12416.7451171875 135.0707550048828 12457.8212890625 135.07557678222656 10958.685546875 135.0853271484375 9633.017578125 135.094970703125 10308.3134765625 135.9986572265625 6780.91015625 136.00308227539062 12847.7998046875 136.02731323242188 14333.904296875 136.03176879882812 18319.98828125 136.05319213867188 2629220.75 136.07066345214844 11514.8408203125 136.07498168945312 17754.748046875 136.09471130371094 9130.0244140625 136.0988311767578 13598.5146484375 148.2455291748047 3900.79345703125 149.06105041503906 66852.6875 150.03228759765625 33510.19140625 150.9669189453125 5140.8251953125 150.9711456298828 4310.02685546875 150.98947143554688 6185.455078125 150.99415588378906 4665.248046875 151.0118865966797 8108.09521484375 151.016845703125 6392.55517578125 151.02162170410156 5809.72998046875 151.0406036376953 94412.296875 151.05575561523438 12313.6435546875 151.0766143798828 2359631.25 151.09617614746094 9019.6064453125 151.10073852539062 11567.6689453125 151.10687255859375 13302.744140625 151.1121826171875 11689.6689453125 151.1180419921875 10733.607421875 151.12315368652344 8009.24267578125 151.12960815429688 10581.8642578125 151.14085388183594 8943.7763671875 154.80824279785156 4491.81640625 162.0325164794922 38855.796875 163.0406494140625 4999.052734375 167.1677703857422 5601.68603515625 177.05592346191406 567224.25 178.1327362060547 3647.7705078125 180.042724609375 18852.16796875 182.6884002685547 5246.037109375 185.3120880126953 4740.751953125 189.6188507080078 4218.408203125 192.1838836669922 3810.6279296875 193.1809539794922 7142.67041015625 193.19630432128906 15324.4345703125 193.22998046875 5421.451171875 193.26553344726562 7916.1044921875 193.3454132080078 12608.5439453125 193.40721130371094 5258.77783203125 193.42271423339844 3655.927001953125 193.46766662597656 5433.09765625 195.06642150878906 683128.875 198.06182861328125 3809.569580078125 199.3780059814453 4635.505859375 200.22357177734375 7025.091796875 206.37930297851562 7456.9658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676108 PEPMASS=391.139801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676108 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676108 SCANS=899 97.45573425292969 3586.862060546875 100.07232666015625 3611.77734375 102.0873031616211 3400.845947265625 104.47631072998047 3760.63427734375 107.9206771850586 3758.26318359375 113.33184051513672 3925.615966796875 117.24234771728516 4043.632568359375 124.62639617919922 4227.7353515625 128.2958984375 4598.97265625 129.26438903808594 6277.7890625 129.2726593017578 9537.6123046875 129.29490661621094 8952.923828125 129.305908203125 6993.78369140625 129.32949829101562 4414.63330078125 129.338134765625 6666.958984375 129.34906005859375 6063.27587890625 129.35939025878906 7032.4853515625 129.40194702148438 5228.44873046875 129.44569396972656 3715.781982421875 131.18258666992188 4796.15869140625 135.0447998046875 25930.900390625 136.05288696289062 34200.15234375 141.7722625732422 4135.10302734375 142.4282684326172 3695.27294921875 151.07647705078125 16321.484375 180.17123413085938 3687.427978515625 184.8005828857422 4161.0107421875 190.30479431152344 4409.9970703125 191.0287322998047 4254.65283203125 191.08706665039062 11775.4375 191.10679626464844 15720.5888671875 191.11325073242188 16220.375 191.13059997558594 14411.2978515625 192.23133850097656 5309.48046875 193.07333374023438 3587.515380859375 193.09152221679688 10660.28125 193.11216735839844 8404.3994140625 193.13258361816406 9291.4150390625 193.16250610351562 6427.54736328125 193.19029235839844 9359.84375 193.2101593017578 7519.2734375 193.248779296875 12352.470703125 193.3291015625 9543.8681640625 193.40330505371094 7030.1708984375 194.98931884765625 8994.7958984375 194.99636840820312 16279.48828125 195.00555419921875 10585.5986328125 195.0128936767578 17469.6171875 195.02207946777344 13667.4384765625 195.02938842773438 21852.728515625 195.06614685058594 2831362.5 195.10394287109375 16461.21484375 195.11184692382812 18930.865234375 199.3799285888672 6162.5302734375 199.4256134033203 3996.583740234375 200.2259521484375 8612.9375 206.3844757080078 6276.78759765625 210.15289306640625 5061.89306640625 244.27401733398438 3993.503662109375 261.2061462402344 6056.8486328125 264.1263732910156 4141.00927734375 267.7216796875 3873.727294921875 271.0758972167969 10769.318359375 283.8650817871094 18963.52734375 319.18109130859375 5849.14208984375 319.2837829589844 3965.98876953125 319.29913330078125 3883.92431640625 319.4643249511719 3870.037841796875 336.2886657714844 3940.058837890625 339.623779296875 4531.97119140625 341.1672668457031 12293.796875 341.2820739746094 27329.22265625 341.34503173828125 5408.78857421875 349.1627502441406 4222.40185546875 354.0584716796875 13700.5947265625 355.06719970703125 5048.21044921875 363.83062744140625 5978.56201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676109 PEPMASS=195.066284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676109 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676109 SCANS=910 54.11854553222656 3607.051513671875 54.12227249145508 10173.8671875 54.124977111816406 9105.2685546875 54.12922668457031 7038.9794921875 54.133663177490234 22132.490234375 54.13643264770508 17712.75 54.139915466308594 11553.56640625 54.14509201049805 30145.05859375 54.15272903442383 18574.376953125 54.15520095825195 6462.52392578125 54.161319732666016 29209.84375 54.16449737548828 21622.154296875 54.168312072753906 15019.27734375 54.171424865722656 8559.5400390625 54.17393112182617 18846.91015625 54.176692962646484 14245.302734375 54.184226989746094 16578.23828125 54.188262939453125 3941.76318359375 54.196556091308594 17000.060546875 54.199974060058594 10710.2197265625 54.2052116394043 12303.2333984375 54.2087287902832 18340.01171875 54.21159362792969 9983.326171875 54.21467208862305 5947.8369140625 54.21701431274414 7820.150390625 54.220306396484375 14771.7001953125 54.22309112548828 5472.16259765625 54.22483825683594 3074.46044921875 54.22703170776367 5093.2626953125 54.22850036621094 5378.75537109375 54.23198699951172 10542.9833984375 54.23461151123047 8131.77294921875 54.243385314941406 7803.80517578125 54.24612808227539 5804.06396484375 54.255123138427734 5935.1279296875 58.6625862121582 3518.35302734375 69.5296630859375 8461.705078125 69.53448486328125 6226.35693359375 69.53863525390625 4622.0380859375 69.54511260986328 15491.037109375 69.55284881591797 8844.19921875 69.56051635742188 12546.064453125 69.56622314453125 16419.025390625 69.57361602783203 8104.6083984375 69.58078002929688 10493.1513671875 69.58348083496094 6456.763671875 69.58737182617188 3989.327880859375 69.599609375 12645.994140625 69.61773681640625 13190.8974609375 69.62632751464844 6770.26318359375 69.63505554199219 9019.3779296875 69.6449203491211 4642.263671875 69.65150451660156 8264.1513671875 69.65583801269531 3967.2880859375 69.65943145751953 3821.226806640625 69.66900634765625 5440.82373046875 69.67657470703125 5127.19775390625 72.45336151123047 3633.9287109375 74.97215270996094 3837.268798828125 81.08700561523438 3599.826416015625 82.4059066772461 3832.347900390625 85.32840728759766 12268.8994140625 92.55906677246094 4135.51318359375 92.57664489746094 5370.89892578125 92.5832290649414 12013.4375 92.58837127685547 6035.826171875 92.59878540039062 8762.0556640625 92.60848236083984 9313.2646484375 92.61614990234375 9667.01171875 92.6270751953125 9197.1025390625 92.63777160644531 6611.01220703125 92.64838409423828 4378.44189453125 92.66754913330078 8108.30224609375 92.69486236572266 7045.6484375 92.71256256103516 3397.9658203125 92.7218017578125 5291.9443359375 92.7479248046875 3743.350341796875 116.79085540771484 3613.421630859375 117.25475311279297 3964.641845703125 119.05054473876953 6487.59521484375 119.28065490722656 4499.37060546875 123.0455093383789 26494.169921875 129.2970428466797 5174.833984375 129.30465698242188 6012.53466796875 129.322021484375 5608.5009765625 129.3406524658203 12217.376953125 129.35757446289062 5499.10791015625 129.37132263183594 6486.39404296875 129.38442993164062 4204.8828125 129.393798828125 3839.45556640625 129.40145874023438 6887.8505859375 129.44140625 5272.4873046875 134.03797912597656 11410.6484375 135.0452880859375 108527.7109375 135.211181640625 4087.24462890625 136.05323791503906 120091.9375 141.64418029785156 5140.44091796875 151.0388641357422 4167.9033203125 151.07656860351562 134185.328125 151.82423400878906 4056.518310546875 153.49481201171875 4424.025390625 157.27232360839844 3736.28125 171.1243133544922 3744.088134765625 177.05593872070312 30551.396484375 185.33578491210938 4303.71875 192.12770080566406 5467.95849609375 193.0883026123047 4236.7373046875 193.13661193847656 4935.802734375 193.15982055664062 5669.15673828125 193.17950439453125 6862.37451171875 193.21034240722656 11261.400390625 193.22695922851562 4815.68505859375 193.25088500976562 9275.193359375 193.27590942382812 4250.0888671875 193.31027221679688 10585.091796875 193.36143493652344 5558.5400390625 193.3889923095703 12181.2265625 193.41822814941406 4296.27490234375 193.46461486816406 6392.736328125 199.38238525390625 5074.09521484375 200.2307586669922 11096.9521484375 206.396240234375 4803.72900390625 209.0015106201172 4053.86181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676110 PEPMASS=391.140106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676110 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676110 SCANS=898 129.30490112304688 8136.791015625 129.31459045410156 8026.41064453125 129.32752990722656 6031.6552734375 129.34620666503906 7520.2177734375 129.35838317871094 5594.75537109375 129.36973571777344 6931.8740234375 129.38002014160156 6645.6015625 129.40261840820312 6657.5390625 129.45144653320312 5003.4521484375 129.46017456054688 5474.94140625 129.4799041748047 4636.97509765625 135.0453338623047 11026.0146484375 136.05299377441406 20401.33984375 151.0768585205078 14623.9775390625 157.2322998046875 3734.8740234375 167.16725158691406 4959.19677734375 171.29736328125 3670.303466796875 192.1995391845703 6739.4853515625 193.1363983154297 8498.8525390625 193.15736389160156 10232.353515625 193.17677307128906 5800.87060546875 193.2166748046875 5803.01318359375 193.23184204101562 9078.2802734375 193.27120971679688 10267.125 193.31451416015625 8049.3720703125 193.3478240966797 5921.673828125 193.39541625976562 9108.943359375 193.4247589111328 5494.732421875 193.48268127441406 4425.1005859375 195.0662841796875 1651054.125 199.37960815429688 6509.43798828125 200.22923278808594 11101.4453125 206.37078857421875 5694.21337890625 227.51258850097656 3949.627685546875 244.56277465820312 4401.88916015625 261.1904296875 6082.95703125 271.0428771972656 4467.3017578125 280.83660888671875 4717.39892578125 282.0729675292969 4539.0234375 283.863525390625 22620.826171875 319.40289306640625 7225.08251953125 319.5879821777344 6076.86962890625 341.14385986328125 8378.3564453125 341.2405700683594 6315.77197265625 341.29241943359375 26439.9140625 341.34765625 6500.09765625 353.983154296875 5626.8095703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676111 PEPMASS=413.124695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676111 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676111 SCANS=1358 109.6338882446289 3508.883056640625 109.72881317138672 4050.140380859375 113.13661193847656 3939.79345703125 120.46082305908203 4228.81103515625 129.18702697753906 4400.72705078125 129.23521423339844 9058.400390625 129.25540161132812 5406.64892578125 129.26939392089844 6413.71826171875 129.2819366455078 8128.525390625 129.31631469726562 7114.7060546875 129.33087158203125 4188.0712890625 129.340087890625 5329.62890625 129.3828125 4611.92578125 129.5479736328125 4599.19873046875 131.16455078125 5391.43896484375 132.15121459960938 3912.752685546875 138.2047576904297 4042.166748046875 157.50540161132812 4033.24853515625 158.39353942871094 3708.006591796875 160.721923828125 4451.42041015625 164.7320098876953 3981.11279296875 167.16116333007812 5673.66552734375 173.4642333984375 7270.21826171875 175.8369598388672 3885.25244140625 191.02481079101562 5117.634765625 191.08505249023438 15349.2822265625 191.10292053222656 18958.203125 191.12046813964844 19473.42578125 191.13125610351562 17034.08203125 192.2062225341797 8153.69677734375 193.01673889160156 5459.0576171875 193.035400390625 9768.5537109375 193.08033752441406 3344.614501953125 193.10743713378906 9638.54296875 193.1457061767578 4615.0458984375 193.17767333984375 6606.298828125 193.19985961914062 8086.6455078125 193.23306274414062 6389.8955078125 193.2733154296875 6461.001953125 193.29087829589844 4713.5234375 193.30960083007812 8887.9375 193.38983154296875 7149.9833984375 195.9140167236328 4082.83203125 199.38412475585938 5420.3466796875 200.2301483154297 6763.7734375 206.3717041015625 6433.24609375 214.15184020996094 6271.400390625 232.78172302246094 4114.37646484375 261.1871643066406 7311.2060546875 271.04107666015625 11884.98046875 277.45440673828125 4048.49462890625 283.0010681152344 4258.52392578125 283.8632507324219 18892.599609375 319.4202880859375 4346.71826171875 319.4653015136719 5778.37548828125 340.00396728515625 4193.2783203125 341.14434814453125 10044.6357421875 341.35797119140625 26617.8515625 341.39971923828125 3885.760009765625 354.0122985839844 14997.275390625 367.1162109375 49510.6875 403.9749755859375 4268.10400390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676112 PEPMASS=195.066315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676112 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676112 SCANS=913 51.1574821472168 9005.841796875 51.95866394042969 11241.01171875 54.114070892333984 14007.0771484375 54.11666488647461 15444.1513671875 54.11880874633789 15640.7626953125 54.12215805053711 18237.689453125 54.123600006103516 20504.853515625 54.125640869140625 46972.60546875 54.128108978271484 39612.74609375 54.130794525146484 24366.875 54.133121490478516 35461.4921875 54.13710403442383 90548.9609375 54.14325714111328 51484.87109375 54.146141052246094 21008.814453125 54.1485595703125 50048.85546875 54.1530876159668 64129.796875 54.15732192993164 24161.078125 54.15985107421875 48939.3125 54.165687561035156 16952.796875 54.169464111328125 55071.82421875 54.173404693603516 39788.5703125 54.17741394042969 15422.2177734375 54.18086242675781 32728.767578125 54.18305969238281 17924.67578125 54.18709945678711 33696.00390625 54.1893310546875 25987.822265625 54.19401931762695 25684.6484375 54.19899368286133 34010.2578125 54.202266693115234 18352.12109375 54.20527267456055 34276.7734375 54.207611083984375 12455.333984375 54.2108154296875 27979.91796875 54.213680267333984 18175.076171875 54.21660232543945 28830.345703125 54.21908187866211 18034.841796875 54.22214889526367 24029.4921875 54.22568893432617 14630.8115234375 54.228416442871094 24564.12109375 54.23052215576172 13409.935546875 54.23399353027344 17559.44921875 54.24038314819336 13561.0771484375 54.24567413330078 12607.916015625 54.25171661376953 11474.076171875 54.257049560546875 12705.9853515625 59.0141716003418 49401.39453125 59.33088684082031 10950.275390625 65.2033462524414 11425.111328125 65.60322570800781 9268.61328125 69.5148696899414 18258.154296875 69.51808166503906 29815.033203125 69.52250671386719 22985.552734375 69.52649688720703 16242.0908203125 69.5317611694336 42854.1796875 69.53443145751953 34593.41015625 69.53996276855469 22620.4453125 69.54491424560547 32624.6796875 69.54901123046875 27570.86328125 69.55083465576172 28554.94140625 69.55494689941406 37749.03515625 69.5649185180664 18214.583984375 69.56999969482422 20832.224609375 69.57847595214844 36839.265625 69.58937072753906 17767.2578125 69.60784149169922 30353.7265625 69.6143569946289 17358.486328125 69.62542724609375 24626.82421875 69.63093566894531 20893.15625 69.642333984375 14038.814453125 69.6575698852539 15452.8271484375 69.66192626953125 9403.1298828125 69.66368103027344 9539.125 78.39764404296875 9453.310546875 82.13324737548828 8864.6630859375 83.71755981445312 13936.8330078125 85.328125 40484.79296875 87.86520385742188 10236.626953125 88.16211700439453 9713.30078125 89.90312957763672 9583.62109375 92.55970001220703 15589.162109375 92.56875610351562 26854.4296875 92.57569122314453 15574.0859375 92.58356475830078 29693.5078125 92.59358215332031 32906.76953125 92.62366485595703 24094.4296875 92.63516998291016 22940.666015625 92.65341186523438 23858.6484375 92.66215515136719 11412.1611328125 92.68138885498047 21392.78125 92.707763671875 20681.763671875 95.20156860351562 13245.8037109375 104.18639373779297 10532.9140625 107.65874481201172 9976.484375 108.02201080322266 82877.7578125 119.05056762695312 355813.96875 121.02965545654297 20449.533203125 122.03783416748047 18584.091796875 123.04545593261719 713998.9375 124.0168228149414 65766.5625 125.02472686767578 24984.615234375 126.95862579345703 12165.3359375 129.2771759033203 15055.6298828125 129.2862548828125 12839.3369140625 129.29600524902344 17589.05078125 129.30804443359375 26555.841796875 129.3184356689453 32606.09375 129.33360290527344 10535.2216796875 129.35186767578125 15316.6015625 129.3590850830078 10362.7373046875 129.37046813964844 14995.953125 129.3828125 14512.8408203125 129.3929443359375 15660.5126953125 129.4094696044922 13049.408203125 129.4187774658203 12616.9384765625 129.43307495117188 12946.5693359375 129.45106506347656 10329.1806640625 129.45993041992188 11140.310546875 133.06671142578125 19940.73046875 134.03759765625 267158.46875 135.02883911132812 24406.623046875 135.04537963867188 2772287.5 136.0323944091797 16834.5390625 136.0367431640625 23315.013671875 136.0414276123047 23520.029296875 136.05320739746094 3215229.5 149.06101989746094 91894.546875 150.03260803222656 29184.59765625 151.0405731201172 124430.7421875 151.056640625 22292.962890625 151.0766143798828 3059147.75 151.1245880126953 15771.9990234375 162.03208923339844 47189.2265625 168.30093383789062 11384.5927734375 173.5038299560547 15356.900390625 177.0559539794922 700510.75 180.04339599609375 39070.71875 188.39060974121094 11332.673828125 192.2482452392578 14937.7685546875 192.36572265625 10653.748046875 193.12281799316406 21754.7109375 193.1448516845703 26960.453125 193.1765594482422 19643.58984375 193.22348022460938 34534.734375 193.28021240234375 25950.44921875 193.31150817871094 11516.2001953125 193.3296661376953 22170.51953125 193.35862731933594 13775.9072265625 193.37124633789062 15435.4755859375 193.38934326171875 12139.2294921875 193.40716552734375 15815.828125 199.38934326171875 15631.4833984375 200.2286376953125 15036.2685546875 206.38739013671875 15183.8330078125 206.4380645751953 14563.01171875 209.7896728515625 9702.572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676113 PEPMASS=391.139923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676113 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676113 SCANS=911 96.13800811767578 3929.326904296875 105.29296875 4308.67138671875 105.87816619873047 3484.353515625 117.20653533935547 4202.95947265625 120.56852722167969 3620.360595703125 121.0297622680664 4487.6982421875 129.27194213867188 5509.94140625 129.28878784179688 5086.53515625 129.31423950195312 9361.21484375 129.33319091796875 6696.7265625 129.361328125 6675.50634765625 129.37277221679688 6899.82275390625 129.39602661132812 8793.814453125 129.4206085205078 6063.82275390625 129.43157958984375 3863.19140625 129.43734741210938 3766.951416015625 129.4894561767578 4297.40771484375 134.63760375976562 3819.499755859375 135.0453643798828 11886.2529296875 136.05296325683594 16963.080078125 136.4957733154297 3766.615478515625 137.77731323242188 4457.529296875 139.4873504638672 3935.668701171875 143.42794799804688 3743.3076171875 151.07662963867188 8976.1220703125 177.0558319091797 4746.326171875 192.23403930664062 4517.3583984375 193.15553283691406 11621.5615234375 193.18736267089844 5157.6865234375 193.20265197753906 8834.369140625 193.23915100097656 8984.3037109375 193.26344299316406 7002.21533203125 193.30259704589844 8187.66650390625 193.3231201171875 5523.11865234375 193.348388671875 4821.97509765625 193.37997436523438 8565.4453125 193.4050750732422 7217.37255859375 195.06626892089844 1709278.625 195.11265563964844 7800.2353515625 195.11981201171875 10273.3359375 200.22784423828125 10412.1181640625 206.37203979492188 5801.84130859375 271.0770263671875 8878.16796875 279.3403015136719 4463.0166015625 281.5694580078125 4744.34033203125 283.8635559082031 15634.3740234375 319.2612609863281 5342.62890625 319.4252014160156 7623.2890625 319.5987548828125 3481.38232421875 319.61627197265625 3506.4052734375 319.67498779296875 5654.72509765625 341.142333984375 9106.158203125 341.3465576171875 27535.79296875 341.3992004394531 5032.50927734375 354.0559997558594 11698.5517578125 384.45477294921875 5485.3427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676114 PEPMASS=413.120453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4dihydroxy_3methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_3methoxyphenyl_propionic_acid_Hydroferulic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CCC(=O)O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676114 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676114 SCANS=1248 111.60311126708984 4527.31640625 120.4568862915039 4442.85009765625 129.24398803710938 6325.56982421875 129.25210571289062 5653.99951171875 129.25860595703125 4803.10546875 129.26495361328125 6292.8486328125 129.2904052734375 8514.4765625 129.30227661132812 5519.39306640625 129.3459930419922 8224.2900390625 129.39093017578125 5730.404296875 129.41229248046875 5101.56298828125 129.43629455566406 4822.15185546875 130.29014587402344 3449.005126953125 149.76748657226562 4431.23583984375 167.16497802734375 3889.7265625 172.15460205078125 3747.0439453125 173.46043395996094 5345.5791015625 177.15663146972656 3493.888427734375 191.0887908935547 15582.400390625 191.11514282226562 18621.443359375 193.00743103027344 4337.11962890625 193.0769500732422 6281.4345703125 193.0952911376953 8007.826171875 193.12905883789062 12100.787109375 193.1536407470703 6133.3134765625 193.1834259033203 8864.7392578125 193.20150756835938 6738.65625 193.22760009765625 7311.4208984375 193.2481231689453 8892.505859375 193.30577087402344 7263.85595703125 193.32603454589844 6111.67236328125 193.36524963378906 5196.22900390625 193.40115356445312 6113.68359375 199.38580322265625 6277.84033203125 200.23239135742188 10475.5009765625 206.3790283203125 4978.3515625 239.04014587402344 3888.93310546875 261.1991882324219 6862.095703125 266.3399963378906 3891.587158203125 271.0274353027344 8727.7412109375 280.54052734375 4096.224609375 281.346923828125 4999.4990234375 283.8634338378906 19441.974609375 285.8069763183594 3995.7392578125 319.2219543457031 4537.8115234375 319.26739501953125 4757.15283203125 319.4729919433594 6995.998046875 323.7768859863281 4217.6640625 341.1571960449219 11090.2861328125 341.3258972167969 6697.146484375 341.37457275390625 25781.419921875 341.4911804199219 5551.7822265625 345.1331787109375 35062.78125 347.4471435546875 4079.32666015625 353.997802734375 13164.26953125 367.11627197265625 396807.25 384.47967529296875 4962.9365234375 424.6435241699219 4234.6298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676115 PEPMASS=165.055511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676115 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676115 SCANS=862 54.476009368896484 4866.7998046875 54.47930908203125 7249.77197265625 54.481788635253906 7337.19873046875 54.48489761352539 6045.35693359375 54.49097442626953 20912.66015625 54.49317932128906 21202.12109375 54.49886703491211 7651.47509765625 54.504459381103516 31147.68359375 54.50709915161133 15576.884765625 54.511085510253906 26909.994140625 54.515682220458984 8416.958984375 54.51863479614258 23384.056640625 54.52172088623047 15311.8056640625 54.52512741088867 6008.72412109375 54.529083251953125 7196.42236328125 54.53169631958008 16146.62109375 54.534236907958984 25942.28125 54.540565490722656 5587.8076171875 54.5461311340332 20422.966796875 54.55257034301758 6830.46533203125 54.5552864074707 13343.0712890625 54.560176849365234 8642.703125 54.56692123413086 14096.0498046875 54.57156753540039 12157.44140625 54.578678131103516 10551.3427734375 54.583091735839844 10876.134765625 54.59014129638672 10482.251953125 54.59467315673828 6026.5791015625 54.5965461730957 5015.330078125 54.60686111450195 5872.83544921875 59.01416015625 100991.8359375 61.59663772583008 4024.614990234375 62.440670013427734 3732.986083984375 69.98013305664062 4354.1123046875 69.98792266845703 15657.4482421875 69.99221801757812 8791.470703125 70.00457763671875 22466.28515625 70.00958251953125 6297.37158203125 70.0137710571289 11825.595703125 70.0169677734375 11786.0537109375 70.02088165283203 10272.2490234375 70.02545166015625 10770.982421875 70.03559112548828 8499.31640625 70.04290008544922 10162.208984375 70.04755401611328 14823.37890625 70.06529235839844 6448.94970703125 70.06805419921875 7565.05419921875 70.07416534423828 6863.302734375 70.07826232910156 9094.7421875 70.08523559570312 4497.8701171875 70.0911636352539 6951.0830078125 70.09541320800781 7436.14453125 70.1015625 4416.4140625 70.10855102539062 5315.3525390625 70.11212921142578 5795.1630859375 70.11924743652344 7562.39697265625 70.53841400146484 3797.623291015625 79.05545043945312 15240.9912109375 80.17755889892578 3578.045166015625 83.05059051513672 7152.26806640625 83.9815902709961 4390.94189453125 85.31414794921875 5234.86279296875 85.31977844238281 13616.1171875 85.33244323730469 4912.13037109375 88.55233764648438 3980.081787109375 91.05551147460938 15768.5712890625 93.0347900390625 573602.3125 93.16893768310547 6214.0546875 93.19557189941406 11147.86328125 93.20195770263672 11619.3740234375 93.21406555175781 9049.318359375 93.22423553466797 6287.12744140625 93.24225616455078 7279.82275390625 93.25309753417969 10933.0 93.26106262207031 5625.33935546875 93.26701354980469 6998.18603515625 93.27632141113281 4722.76708984375 93.28052520751953 4830.888671875 93.29267883300781 4206.32861328125 93.30184936523438 8279.5908203125 93.32396697998047 4878.7978515625 93.35408020019531 5346.20068359375 94.55558013916016 4745.70263671875 100.84062957763672 3755.149658203125 101.28350067138672 4042.4765625 106.04280853271484 5138.07666015625 107.05048370361328 55905.0234375 119.05049896240234 67286.234375 120.93228149414062 4343.732421875 121.02426147460938 8344.7265625 121.02806854248047 11783.5771484375 121.04029846191406 11479.359375 121.04417419433594 14807.9794921875 121.05276489257812 8768.638671875 121.06605529785156 2396395.25 121.08012390136719 19904.927734375 121.10490417480469 6407.36376953125 121.10840606689453 10024.138671875 124.68826293945312 4204.21923828125 130.12460327148438 3675.972412109375 130.1533966064453 3462.88330078125 130.16183471679688 6341.693359375 130.1728057861328 7189.92724609375 130.18426513671875 5716.6484375 130.2002716064453 6521.60107421875 130.21630859375 5365.185546875 130.22715759277344 10068.8525390625 130.24923706054688 8599.642578125 130.2785186767578 4423.81591796875 130.32107543945312 7532.1875 130.32789611816406 4530.078125 132.1135711669922 3983.5361328125 147.04510498046875 7309.4970703125 157.27947998046875 4857.6376953125 171.0364227294922 5133.54296875 173.4011993408203 4827.517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676116 PEPMASS=331.118317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676116 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676116 SCANS=863 85.30669403076172 4039.25439453125 85.31515502929688 5424.50830078125 85.3211441040039 14308.1640625 85.3348617553711 6229.4677734375 85.3487548828125 4807.24609375 93.17769622802734 5668.67724609375 93.1976547241211 7175.078125 93.20304107666016 8129.47119140625 93.20858764648438 13559.9365234375 93.21455383300781 6511.69921875 93.2282485961914 10383.3935546875 93.23515319824219 11063.8671875 93.24114227294922 6299.19482421875 93.24749755859375 4748.01171875 93.26730346679688 5009.42822265625 93.28104400634766 4686.3359375 93.29345703125 9385.6103515625 93.3103256225586 3977.924560546875 93.31909942626953 10104.6669921875 93.34585571289062 5800.3349609375 95.40034484863281 4534.33056640625 121.06597900390625 13104.2587890625 130.1465301513672 4645.0478515625 130.17385864257812 6554.8017578125 130.18678283691406 6138.21484375 130.2064208984375 9154.8046875 130.21713256835938 8378.0205078125 130.23806762695312 4329.57666015625 130.2710723876953 8331.677734375 130.31546020507812 5222.08642578125 131.52268981933594 3660.2412109375 136.89866638183594 3758.712646484375 165.05555725097656 876560.75 165.07029724121094 5463.6962890625 167.10205078125 5281.103515625 185.65628051757812 4818.8017578125 191.02088928222656 4280.29345703125 191.03480529785156 5585.49560546875 191.0513916015625 4912.693359375 191.11160278320312 35561.5 191.1770477294922 6291.7412109375 191.25418090820312 4455.73486328125 194.24571228027344 4124.326171875 194.4253692626953 3770.104736328125 194.45166015625 6276.90087890625 194.459716796875 6399.1259765625 194.49710083007812 11754.2958984375 194.51405334472656 6366.8115234375 194.55331420898438 4953.8447265625 194.5740203857422 6735.078125 194.6122589111328 9371.796875 194.653076171875 6124.69921875 194.69076538085938 6318.6064453125 194.8478546142578 4184.0283203125 199.2438507080078 6676.9658203125 199.39825439453125 4057.1376953125 200.09567260742188 10604.5986328125 206.29898071289062 7419.38818359375 210.16151428222656 3698.318603515625 210.6914825439453 3870.63720703125 233.5882110595703 4412.47998046875 255.74050903320312 4040.4287109375 261.0951843261719 5499.11181640625 270.66180419921875 3913.131103515625 270.74578857421875 6249.189453125 270.8157043457031 5344.81396484375 280.0671081542969 3482.950927734375 282.0475769042969 3566.7568359375 282.88970947265625 3887.5185546875 283.8605041503906 15520.5390625 321.60186767578125 5009.0947265625 331.5252380371094 3881.713134765625 341.0242614746094 9232.439453125 341.2853698730469 28137.197265625 341.3946533203125 5830.5302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676117 PEPMASS=353.100067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676117 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676117 SCANS=871 85.32028198242188 12703.1591796875 85.33299255371094 5688.09228515625 93.1961441040039 6675.7626953125 93.2031021118164 5957.67041015625 93.21825408935547 9081.1455078125 93.22312927246094 13107.984375 93.22824096679688 10610.3896484375 93.23981475830078 9169.5126953125 93.25592041015625 10040.4501953125 93.27438354492188 10831.46875 93.28410339355469 5712.6064453125 93.30191040039062 4650.8427734375 93.30948638916016 5748.59814453125 93.31613159179688 3786.458740234375 93.32014465332031 6287.70556640625 93.33431243896484 6238.0791015625 93.3490982055664 5964.0078125 93.36013793945312 4593.423828125 93.37230682373047 5936.82177734375 113.28894805908203 3779.048828125 126.27782440185547 4017.784912109375 130.1935272216797 7107.2197265625 130.20184326171875 8433.7607421875 130.22767639160156 6072.8857421875 130.23944091796875 6066.14453125 130.2755889892578 7222.99072265625 130.29348754882812 6404.10400390625 130.30776977539062 5194.68896484375 130.35159301757812 5429.12646484375 136.18724060058594 4241.3623046875 143.24502563476562 4474.07373046875 144.5929412841797 4694.07275390625 148.5684356689453 4243.49169921875 153.91433715820312 3993.214111328125 158.67323303222656 4194.9248046875 160.78468322753906 4543.2939453125 165.0557098388672 51755.32421875 165.43057250976562 4764.17333984375 167.10910034179688 7006.109375 179.68466186523438 3581.687255859375 187.03744506835938 308132.59375 192.12254333496094 6437.45703125 194.4736785888672 8155.06494140625 194.49307250976562 10387.244140625 194.52415466308594 8349.36328125 194.54978942871094 7684.1962890625 194.56382751464844 5917.17236328125 194.58560180664062 6398.73095703125 194.61119079589844 7885.43017578125 194.65138244628906 9537.599609375 194.67332458496094 6636.08349609375 194.7321319580078 13145.8916015625 194.7515869140625 6171.80126953125 195.66859436035156 4249.5986328125 199.24644470214844 6820.18359375 200.09652709960938 8099.38330078125 215.56463623046875 3929.3642578125 231.115478515625 4457.89501953125 233.6216278076172 4430.54052734375 241.1873779296875 3963.251953125 253.6581268310547 4352.74951171875 261.10772705078125 6290.470703125 270.9127197265625 9183.3525390625 272.3257141113281 4309.89892578125 273.6134338378906 4613.54638671875 277.08685302734375 4715.017578125 281.4417724609375 5993.77587890625 283.8628845214844 14169.6611328125 321.6144104003906 5686.01953125 321.80352783203125 7288.1376953125 341.0386657714844 11919.9833984375 341.1622009277344 6373.40869140625 341.26153564453125 16576.521484375 341.3021240234375 14525.87109375 341.3619384765625 5443.49853515625 349.0545654296875 5306.83251953125 353.8493347167969 7815.21630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676118 PEPMASS=165.055496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676118 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676118 SCANS=840 53.318233489990234 3839.575927734375 54.43436050415039 5062.1201171875 54.439945220947266 7477.64599609375 54.44479751586914 16656.193359375 54.45052719116211 22288.369140625 54.456295013427734 14271.822265625 54.46187210083008 28080.7890625 54.46464538574219 20816.453125 54.46895980834961 27707.19140625 54.47233963012695 15197.6025390625 54.47532653808594 19799.673828125 54.47886276245117 10237.7412109375 54.482337951660156 11596.09765625 54.48681640625 15640.1015625 54.490665435791016 14733.8369140625 54.4932861328125 13158.3271484375 54.49820327758789 18517.44140625 54.50190353393555 9053.48046875 54.5036506652832 14969.310546875 54.50981521606445 9866.1962890625 54.5130500793457 5870.71533203125 54.515316009521484 8108.755859375 54.518287658691406 13747.6484375 54.52406692504883 5995.52294921875 54.52716827392578 5727.689453125 54.52985382080078 13131.7490234375 54.53140640258789 10536.318359375 54.54131317138672 10724.796875 54.55379867553711 6665.2119140625 54.55891418457031 5093.03955078125 54.56671142578125 6125.4375 59.01410675048828 68362.171875 64.91450500488281 3393.539794921875 69.89797973632812 3577.57666015625 69.92669677734375 7146.4228515625 69.93555450439453 12557.548828125 69.9420166015625 8151.59228515625 69.95338439941406 20601.658203125 69.96067810058594 13762.322265625 69.96536254882812 8139.0771484375 69.96904754638672 8340.6962890625 69.97831726074219 8886.1962890625 69.9864730834961 10546.98828125 69.99446868896484 10885.5693359375 70.00232696533203 8040.109375 70.013671875 7723.7685546875 70.03048706054688 9005.458984375 70.0359878540039 3943.44775390625 70.04776000976562 6624.73046875 70.06513214111328 3728.010986328125 70.966064453125 5664.0712890625 73.13545989990234 3273.469970703125 75.66758728027344 4198.0986328125 79.05543518066406 14330.66796875 82.93281555175781 3590.01513671875 83.05072784423828 5611.0283203125 83.99246978759766 4202.51318359375 85.31217956542969 6095.4697265625 85.32525634765625 12326.728515625 85.3389892578125 4320.03955078125 91.05531311035156 10933.841796875 93.03472137451172 423010.875 93.08772277832031 4088.84619140625 93.08953857421875 4142.22705078125 93.103515625 7243.88427734375 93.1117172241211 3960.5615234375 93.12749481201172 11266.4423828125 93.14012908935547 6285.79931640625 93.15198516845703 4642.93310546875 93.15900421142578 6752.88232421875 93.16504669189453 9016.53125 93.17606353759766 5813.33056640625 93.19219207763672 5380.17919921875 93.19922637939453 4443.89013671875 93.2199935913086 6900.43017578125 93.2458724975586 5696.7958984375 93.27239227294922 5118.6337890625 93.32537078857422 4726.8759765625 97.1263427734375 3622.1884765625 98.29834747314453 3929.342529296875 98.40780639648438 4707.86328125 104.96186828613281 3952.88427734375 107.05035400390625 41214.23046875 119.05036163330078 52053.48828125 121.0405502319336 7297.8466796875 121.04405975341797 12368.8720703125 121.052734375 5840.9033203125 121.06600189208984 1830771.0 121.07614135742188 4897.63232421875 121.0802993774414 9759.6572265625 121.08889770507812 7952.0234375 121.09229278564453 11761.3193359375 121.10062408447266 8574.240234375 121.10468292236328 8532.34765625 121.10964965820312 4622.32470703125 121.1122817993164 8280.4580078125 121.15342712402344 4391.0625 121.15613555908203 3885.878662109375 130.06674194335938 11674.86328125 130.11007690429688 12078.5341796875 130.1236114501953 4866.48095703125 130.13253784179688 5814.0654296875 130.15023803710938 4340.1728515625 130.1749267578125 4199.7109375 130.20262145996094 5599.41455078125 130.25653076171875 3836.6181640625 134.0390625 4899.46630859375 141.54421997070312 4426.185546875 143.03587341308594 4295.755859375 145.69329833984375 3707.78857421875 145.69671630859375 3753.81640625 147.04550170898438 14043.8232421875 152.46507263183594 4372.8642578125 167.1053924560547 4057.512451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676119 PEPMASS=331.118347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676119 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676119 SCANS=844 85.3270492553711 10447.0537109375 89.08354949951172 3906.51611328125 93.0835952758789 4917.658203125 93.09200286865234 7068.232421875 93.09878540039062 10741.728515625 93.11058807373047 9017.1787109375 93.11454010009766 7376.42138671875 93.1244888305664 10828.609375 93.14989471435547 4978.71240234375 93.15631866455078 6682.7021484375 93.16294860839844 11575.44921875 93.18603515625 8969.61328125 93.19364929199219 5901.74267578125 93.21218872070312 10495.99609375 93.22964477539062 4850.45556640625 93.2383041381836 4742.55029296875 93.25413513183594 4886.333984375 93.28057861328125 4482.201171875 93.31288146972656 4981.16259765625 94.95751190185547 3746.493896484375 101.7248764038086 4216.240234375 102.5816650390625 3759.263671875 109.34013366699219 4240.134765625 111.71500396728516 3773.925048828125 119.10942840576172 3769.16748046875 119.26294708251953 3883.609130859375 121.0660629272461 6644.70849609375 130.01353454589844 4392.12841796875 130.02169799804688 4247.77392578125 130.0401611328125 9922.693359375 130.04872131347656 6714.69384765625 130.0642547607422 7741.80078125 130.08462524414062 6031.568359375 130.10394287109375 4999.5830078125 130.1249542236328 5970.87841796875 130.14999389648438 7326.0029296875 130.27085876464844 4663.0908203125 139.54371643066406 4232.06982421875 142.9650115966797 4349.5478515625 165.0554656982422 524828.4375 167.1280975341797 4373.4658203125 175.6233367919922 3887.41064453125 180.6243133544922 4096.828125 192.15847778320312 8543.923828125 194.24386596679688 7874.2138671875 194.25949096679688 6055.765625 194.27734375 9178.974609375 194.28964233398438 7783.69775390625 194.325927734375 9787.1455078125 194.39373779296875 7268.4521484375 194.41708374023438 10102.2197265625 194.43260192871094 8115.466796875 194.46109008789062 7642.279296875 194.53280639648438 8266.2041015625 194.56253051757812 4083.84619140625 194.57180786132812 4519.8603515625 194.61537170410156 8080.345703125 199.27061462402344 6633.2666015625 200.1226806640625 7055.5068359375 206.33154296875 7031.923828125 226.4275360107422 4532.14599609375 233.4539031982422 4777.166015625 251.36557006835938 4483.40234375 259.0867004394531 5026.248046875 261.1354064941406 7769.6005859375 270.09130859375 4473.16552734375 270.9741516113281 10955.6806640625 279.24639892578125 4316.77294921875 281.04815673828125 3881.20654296875 283.8640441894531 13940.7294921875 297.23736572265625 4371.46142578125 311.0792541503906 4065.72412109375 312.0934753417969 9363.0517578125 313.0975341796875 9212.59765625 321.06011962890625 4910.54052734375 321.345703125 6212.41796875 321.62353515625 4144.64013671875 341.07598876953125 9510.017578125 341.1878356933594 5332.61572265625 341.3068542480469 24474.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676120 PEPMASS=353.100403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676120 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676120 SCANS=838 85.32242584228516 5265.15087890625 85.32783508300781 9572.7080078125 93.09046173095703 5282.47705078125 93.10845947265625 5312.28759765625 93.11766052246094 15613.64453125 93.13157653808594 6133.79345703125 93.14399719238281 9413.681640625 93.15443420410156 5095.2626953125 93.1640396118164 8407.310546875 93.16727447509766 11156.55078125 93.18646240234375 10086.681640625 93.21197509765625 6154.0615234375 93.21831512451172 4343.87890625 93.2665786743164 4602.0439453125 93.2929916381836 5018.48779296875 115.14383697509766 3993.724609375 121.06587982177734 5605.6513671875 127.35697174072266 3936.00244140625 130.0304412841797 5936.19873046875 130.0474090576172 7204.9541015625 130.0727996826172 5629.62548828125 130.09225463867188 9245.9033203125 130.10877990722656 7412.3134765625 130.120849609375 6050.45361328125 130.1485595703125 5031.44677734375 130.1592254638672 4267.9296875 130.2207794189453 4479.7763671875 155.19747924804688 4212.25830078125 165.0555419921875 79431.6953125 167.1181182861328 5269.9638671875 171.0213165283203 4372.90673828125 187.037353515625 483835.34375 188.38681030273438 4475.8603515625 192.10020446777344 6796.52587890625 194.24957275390625 7449.6494140625 194.26820373535156 5603.84765625 194.29782104492188 7980.68505859375 194.33006286621094 13045.3984375 194.36109924316406 4545.4169921875 194.373046875 5431.09130859375 194.39012145996094 9453.490234375 194.41571044921875 7085.01611328125 194.42919921875 6871.71923828125 194.4602813720703 7094.330078125 194.5110626220703 5844.7822265625 194.53501892089844 6926.76953125 194.55746459960938 5209.8857421875 194.6150360107422 4430.12548828125 199.26837158203125 6211.83056640625 200.12252807617188 7886.57666015625 206.32496643066406 5711.560546875 243.92791748046875 4201.7373046875 244.0366668701172 3541.159912109375 261.1322326660156 6169.31005859375 270.8854675292969 9747.513671875 283.86376953125 18993.759765625 321.265869140625 4451.43408203125 321.3331604003906 5887.189453125 341.0697326660156 7253.18701171875 341.31231689453125 26619.55859375 341.34710693359375 5479.4296875 353.81427001953125 11512.6181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676121 PEPMASS=165.055542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676121 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676121 SCANS=851 53.415672302246094 4024.740966796875 54.227603912353516 7621.2392578125 54.2298698425293 9521.666015625 54.23365020751953 5810.2578125 54.23627853393555 6855.228515625 54.23955535888672 23742.583984375 54.24530029296875 6024.43798828125 54.24848556518555 6542.73486328125 54.25147247314453 29443.10546875 54.25437927246094 18878.412109375 54.2564811706543 21761.361328125 54.260311126708984 27759.533203125 54.26783752441406 21336.41796875 54.27062225341797 21119.78515625 54.27362060546875 10070.369140625 54.27741241455078 5949.25927734375 54.283321380615234 29210.0625 54.28892135620117 8192.650390625 54.294647216796875 19499.103515625 54.30125427246094 6122.43115234375 54.30500030517578 11924.171875 54.30973815917969 9101.5634765625 54.315673828125 12638.6015625 54.32144546508789 13475.20703125 54.32737350463867 10956.8515625 54.33197021484375 11070.9228515625 54.33879470825195 8841.6455078125 54.34523010253906 7497.60546875 54.35068893432617 5099.91064453125 54.35660171508789 8434.8115234375 54.366661071777344 5157.55224609375 54.58542251586914 3307.88330078125 59.01414489746094 92074.2890625 64.64038848876953 3678.897216796875 66.0728988647461 3851.0791015625 69.66465759277344 10026.65234375 69.67411041259766 4932.55810546875 69.67872619628906 9927.3974609375 69.6824951171875 19068.798828125 69.68855285644531 6239.041015625 69.6914291381836 12006.0380859375 69.6982650756836 10974.6806640625 69.7026596069336 9119.3134765625 69.70613861083984 4957.3544921875 69.70784759521484 6537.81494140625 69.71112823486328 5937.13037109375 69.72178649902344 12677.5498046875 69.72457122802734 15081.115234375 69.73362731933594 4639.39404296875 69.7410888671875 6414.21826171875 69.75191497802734 8312.9150390625 69.7557373046875 10495.5166015625 69.7620620727539 5937.291015625 69.76850128173828 5781.3056640625 69.77259826660156 8043.2626953125 69.7784194946289 4846.84326171875 69.78943634033203 5013.40087890625 69.79569244384766 5566.12158203125 69.80648803710938 5017.66943359375 70.11825561523438 4463.08349609375 79.05569458007812 16688.125 83.0505142211914 5611.36572265625 83.70454406738281 4199.66552734375 85.31767272949219 13572.798828125 85.33185577392578 4939.0126953125 91.0555648803711 15892.4482421875 92.73963928222656 5169.75732421875 92.74303436279297 5014.63916015625 92.76561737060547 10599.39453125 92.77017211914062 8406.30859375 92.7740707397461 9035.626953125 92.78386688232422 10088.4111328125 92.79132843017578 6525.5322265625 92.80973052978516 6945.2919921875 92.8243408203125 10744.900390625 92.83018493652344 6807.27197265625 92.8364028930664 6068.9326171875 92.8416976928711 5027.970703125 92.85047912597656 7139.3837890625 92.86200714111328 5019.97314453125 92.87258911132812 6643.2685546875 92.8792495727539 7205.52197265625 92.8945083618164 5607.4599609375 92.8989486694336 7880.2861328125 93.03475189208984 515641.03125 104.85489654541016 3731.553955078125 107.05034637451172 50745.48828125 107.83119201660156 3959.61669921875 108.23978424072266 3778.887939453125 109.97077178955078 3969.3125 112.6257553100586 3415.965576171875 116.64139556884766 4178.6552734375 119.0503921508789 64614.40234375 121.03284454345703 5272.9501953125 121.0360107421875 11093.5537109375 121.04852294921875 10955.5498046875 121.05206298828125 13566.41796875 121.06603240966797 2156432.25 121.08061981201172 11035.939453125 121.08440399169922 14111.8154296875 129.56105041503906 8503.513671875 129.5839080810547 7764.228515625 129.60232543945312 7437.71826171875 129.62664794921875 7925.58251953125 129.64974975585938 7642.8916015625 129.72137451171875 6597.625 129.7296600341797 3759.56298828125 135.10137939453125 4517.48779296875 147.0458984375 8623.3681640625 173.38470458984375 5213.14453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676122 PEPMASS=331.118073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676122 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676122 SCANS=854 85.3204574584961 5203.38330078125 85.32600402832031 7495.435546875 85.32941436767578 8019.630859375 85.34365844726562 5214.5234375 92.75376892089844 6106.55322265625 92.76069641113281 4272.2275390625 92.76569366455078 4987.5302734375 92.7774429321289 9049.615234375 92.78421783447266 12641.779296875 92.79285430908203 3560.876220703125 92.80030059814453 9988.1845703125 92.80903625488281 6924.890625 92.8164291381836 7836.513671875 92.82196807861328 7407.6630859375 92.83634948730469 7427.01123046875 92.85425567626953 3895.91943359375 92.86725616455078 8668.8740234375 92.87681579589844 5289.71044921875 92.89393615722656 6143.26708984375 92.90009307861328 3891.103515625 92.91954803466797 8183.4921875 92.94609069824219 4898.966796875 95.12808227539062 4346.82763671875 105.26179504394531 4156.72705078125 121.06611633300781 9763.232421875 125.24471282958984 4140.39697265625 129.24232482910156 4509.28662109375 129.58265686035156 10914.6640625 129.59495544433594 4908.42431640625 129.60865783691406 7455.3037109375 129.623779296875 9179.728515625 129.64324951171875 5297.43798828125 129.65118408203125 4131.93701171875 129.66844177246094 7764.2255859375 129.71693420410156 4451.6748046875 129.84010314941406 4612.31982421875 132.39646911621094 3869.65673828125 134.9069061279297 3622.071044921875 146.54122924804688 4028.308349609375 157.25418090820312 4470.56591796875 165.05545043945312 723936.0 192.10060119628906 9766.8115234375 193.55223083496094 9473.2509765625 193.5753631591797 10919.4521484375 193.60565185546875 6093.66064453125 193.6292724609375 10151.8994140625 193.65972900390625 7379.646484375 193.72340393066406 10020.8681640625 193.7679901123047 8292.84765625 193.80178833007812 8043.5087890625 193.84564208984375 6373.01318359375 193.8812713623047 5606.0517578125 200.165283203125 8576.8466796875 206.337890625 4604.595703125 239.39212036132812 3712.010498046875 258.0885314941406 5593.42724609375 261.1510925292969 6402.63427734375 270.8941345214844 9711.3291015625 272.9575500488281 4444.18798828125 282.12579345703125 3378.060546875 282.1441650390625 4226.28759765625 283.58203125 4275.63623046875 283.86334228515625 15369.611328125 312.09521484375 15576.849609375 313.0982360839844 8922.6083984375 319.9529113769531 4904.6962890625 320.1126708984375 5127.1689453125 320.22698974609375 4852.85107421875 320.2662658691406 4790.4453125 341.096435546875 9791.09375 341.3120422363281 27122.32421875 341.3731384277344 4715.3310546875 341.42578125 6727.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006676123 PEPMASS=353.09964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676123 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676123 SCANS=858 85.3199691772461 6024.98291015625 85.3260498046875 14445.787109375 90.7593994140625 3507.264892578125 92.75243377685547 5038.6181640625 92.75670623779297 5197.38525390625 92.77716064453125 12602.904296875 92.79400634765625 8201.7080078125 92.79766082763672 6937.2578125 92.80311584472656 8287.3203125 92.81578826904297 6972.38232421875 92.8324203491211 10402.4677734375 92.84920501708984 9398.5830078125 92.86092376708984 5163.875 92.87229919433594 4213.96435546875 92.87619018554688 5056.24072265625 92.89163970947266 6594.3564453125 92.91732788085938 4096.26513671875 92.9351806640625 4089.673828125 92.94790649414062 4090.5869140625 94.1290283203125 4030.19091796875 119.0504379272461 5839.9013671875 119.59999084472656 4576.75390625 129.57672119140625 8896.9765625 129.6029510498047 9266.3232421875 129.62612915039062 7967.14599609375 129.6447296142578 8134.62744140625 129.66049194335938 5593.0185546875 129.6907196044922 8670.6845703125 129.7123260498047 3865.940673828125 129.73426818847656 5393.9677734375 132.6708221435547 3696.35107421875 137.00575256347656 4227.58154296875 165.0555877685547 59870.828125 167.1423797607422 4317.16552734375 187.03736877441406 356929.53125 192.036376953125 4803.1357421875 192.093994140625 4060.404052734375 193.5443115234375 6242.9365234375 193.57003784179688 8614.923828125 193.61831665039062 9493.0859375 193.6412811279297 7988.1611328125 193.66586303710938 8560.5244140625 193.6826934814453 8122.392578125 193.69654846191406 5394.40673828125 193.7302703857422 7728.14453125 193.7527618408203 10381.0234375 193.8086395263672 4820.3466796875 193.83273315429688 7525.1064453125 193.84860229492188 4825.45849609375 199.3024444580078 5001.85791015625 200.1654052734375 8901.03515625 206.34388732910156 5042.8583984375 261.1558837890625 7037.8466796875 270.8170471191406 3974.976318359375 270.876708984375 5487.75927734375 273.6070861816406 5585.3544921875 281.4422302246094 5414.3369140625 283.863525390625 13017.439453125 320.0871276855469 6960.85546875 341.101806640625 9414.2177734375 341.1867980957031 4645.05322265625 341.3040466308594 29212.3046875 341.4247741699219 3818.385498046875 349.0495910644531 5009.3857421875 353.7261962890625 7106.58935546875 353.80340576171875 8547.0859375 360.0025329589844 5681.2822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676124 PEPMASS=165.055801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676124 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676124 SCANS=854 53.148406982421875 3664.603515625 53.609527587890625 3554.501953125 54.169307708740234 6045.8994140625 54.17178726196289 9140.2880859375 54.17426681518555 5848.25390625 54.18053436279297 11402.1435546875 54.18313217163086 26318.943359375 54.18586730957031 10891.748046875 54.186737060546875 10087.572265625 54.18892288208008 8117.8623046875 54.194915771484375 32106.869140625 54.198280334472656 11908.9912109375 54.20156478881836 15345.6904296875 54.20698547363281 11281.5986328125 54.209720611572266 29473.859375 54.213539123535156 12116.5400390625 54.21731185913086 18224.337890625 54.22026443481445 10789.88671875 54.2227897644043 18400.759765625 54.225738525390625 15897.7431640625 54.233856201171875 16305.357421875 54.23734664916992 3911.3251953125 54.243560791015625 14078.08203125 54.245941162109375 12968.12890625 54.25034713745117 6140.169921875 54.2548942565918 13916.74609375 54.25777053833008 9299.7568359375 54.260799407958984 10462.87890625 54.26657485961914 12693.501953125 54.269832611083984 11317.1865234375 54.27262878417969 8618.630859375 54.278385162353516 9287.103515625 54.28155517578125 5969.66455078125 54.28421401977539 8771.3876953125 54.296234130859375 4374.77099609375 58.27090835571289 4086.621337890625 59.014198303222656 73692.203125 59.40813446044922 3917.354248046875 61.49858856201172 4248.37548828125 68.83076477050781 3915.176025390625 69.58140563964844 4254.58154296875 69.58917236328125 9501.3662109375 69.59323120117188 8308.3916015625 69.59767150878906 7809.33203125 69.60617065429688 18814.0 69.615478515625 6831.87548828125 69.61925506591797 5238.9111328125 69.6240463256836 15804.630859375 69.62866973876953 14493.505859375 69.6387939453125 13213.0458984375 69.64327239990234 7349.7802734375 69.64636993408203 9679.3525390625 69.6512680053711 7946.642578125 69.6623764038086 8878.203125 69.6767807006836 10083.05859375 69.68125915527344 8841.283203125 69.6898422241211 5559.33837890625 69.69354248046875 5342.3720703125 69.69834899902344 10096.8310546875 69.70706939697266 5976.234375 69.71482849121094 6094.9775390625 69.73548126220703 4771.126953125 70.96626281738281 5461.0283203125 72.03484344482422 3773.636962890625 79.05570983886719 10495.396484375 83.05036163330078 6641.99755859375 83.30896759033203 3930.728759765625 83.92605590820312 4789.66650390625 83.95408630371094 4899.2607421875 85.33141326904297 4054.751953125 85.34467315673828 13683.05859375 91.05574798583984 7781.19482421875 92.64257049560547 4404.62060546875 92.66754150390625 13457.45703125 92.67660522460938 7064.19970703125 92.68404388427734 7612.47119140625 92.69136047363281 12557.5068359375 92.7018051147461 7078.5634765625 92.71307373046875 9816.171875 92.72114562988281 9485.5908203125 92.7328109741211 5705.69775390625 92.75286865234375 4698.6826171875 92.75798034667969 4698.775390625 92.7793960571289 8719.85546875 92.7869644165039 4022.6025390625 92.80545043945312 7273.16259765625 93.03487396240234 341808.375 94.18994140625 3623.5634765625 99.51602172851562 4487.81787109375 107.05050659179688 30805.6796875 119.05056762695312 42260.25 121.02832794189453 11236.171875 121.04895782470703 6864.0498046875 121.05226135253906 9662.3994140625 121.06619262695312 1473977.625 121.08084106445312 6370.619140625 121.08467864990234 9438.31640625 121.09313201904297 5745.15673828125 121.09661102294922 8816.498046875 129.41311645507812 5087.94921875 129.43028259277344 7122.423828125 129.4403076171875 5349.4921875 129.45619201660156 9809.009765625 129.47274780273438 4765.16845703125 129.49014282226562 7102.8828125 129.49903869628906 5137.3779296875 129.5216064453125 7229.8896484375 129.5580291748047 5312.18115234375 130.74301147460938 3796.289794921875 131.12457275390625 5038.2265625 135.22508239746094 4470.65478515625 147.04493713378906 17666.71484375 151.07742309570312 4507.83349609375 155.70425415039062 3445.711669921875 156.19898986816406 4760.49658203125 157.28976440429688 5661.123046875 169.27609252929688 4510.2490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676125 PEPMASS=331.118805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676125 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676125 SCANS=851 80.77645111083984 3921.4775390625 81.29877471923828 4019.675048828125 84.61212921142578 4113.77880859375 85.34143829345703 12010.2607421875 92.63202667236328 4124.021484375 92.6502914428711 6741.13525390625 92.6561279296875 12156.96484375 92.6650161743164 6480.09033203125 92.67124938964844 5891.990234375 92.67987823486328 5058.236328125 92.69155883789062 10794.53515625 92.69802856445312 10611.388671875 92.70814514160156 9299.6455078125 92.7188720703125 9384.7060546875 92.73306274414062 7784.41796875 92.74127960205078 8203.9775390625 92.7447738647461 7026.474609375 92.76599884033203 8571.873046875 92.77650451660156 4955.75244140625 92.79202270507812 8091.40234375 92.80357360839844 3404.02392578125 92.80755615234375 3916.48046875 92.81757354736328 5673.5859375 92.868896484375 5241.6611328125 99.64241790771484 3664.190673828125 116.29985046386719 4255.7412109375 121.0658950805664 11156.66796875 129.39955139160156 4396.6318359375 129.40699768066406 6225.708984375 129.4139862060547 5298.892578125 129.43016052246094 5171.41796875 129.44064331054688 5950.51904296875 129.44784545898438 7735.6572265625 129.4570770263672 8353.689453125 129.48240661621094 4633.91259765625 129.5012969970703 11169.69140625 129.5455780029297 6326.40283203125 129.55784606933594 4270.8583984375 129.56626892089844 4498.54736328125 130.7023162841797 3898.90478515625 150.64488220214844 4387.962890625 157.29246520996094 3691.37451171875 162.8509063720703 4267.5927734375 164.8969268798828 3879.573486328125 165.05580139160156 806729.0625 165.06985473632812 4128.31005859375 172.49903869628906 4425.37548828125 183.8175811767578 3805.000732421875 187.77499389648438 3605.900146484375 191.09091186523438 12508.7041015625 191.11383056640625 18582.794921875 191.13990783691406 11845.7275390625 192.1453857421875 6614.9755859375 193.28485107421875 6046.12353515625 193.3085174560547 5734.3564453125 193.32862854003906 5941.84814453125 193.36138916015625 14020.7392578125 193.42152404785156 9026.9052734375 193.4589385986328 8706.26953125 193.4801788330078 7627.18994140625 193.5194549560547 5553.72216796875 193.53836059570312 6490.2421875 193.56044006347656 7966.81201171875 193.59873962402344 6418.80810546875 193.63787841796875 6223.61669921875 199.4236602783203 5815.90478515625 200.26783752441406 6897.89306640625 206.3913116455078 5395.89111328125 238.1602325439453 4064.2255859375 261.18695068359375 5084.3251953125 270.9522705078125 9893.3017578125 272.9275817871094 4587.14892578125 283.8636779785156 23008.646484375 312.09429931640625 5192.47705078125 319.600830078125 5165.36767578125 319.84246826171875 4905.1484375 341.1738586425781 11698.1904296875 341.2575988769531 6646.62109375 341.36602783203125 27802.845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676126 PEPMASS=353.100616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676126 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676126 SCANS=847 85.33668518066406 6231.2041015625 85.34120178222656 7724.98876953125 87.91119384765625 3550.71728515625 92.62940979003906 7300.49169921875 92.64134979248047 4729.96923828125 92.64735412597656 5810.0712890625 92.65486145019531 10627.6787109375 92.66161346435547 11836.9423828125 92.66951751708984 10402.8642578125 92.6817855834961 8095.126953125 92.68748474121094 8704.5224609375 92.69502258300781 4728.32568359375 92.69912719726562 4194.5693359375 92.70569610595703 5438.8193359375 92.72268676757812 4477.8798828125 92.73322296142578 9513.078125 92.7419204711914 6874.85302734375 92.75349426269531 3391.56787109375 92.75885009765625 10637.017578125 92.7853012084961 5628.873046875 92.79169464111328 4985.58642578125 95.42317199707031 3769.732666015625 97.29623413085938 4429.5908203125 99.1244125366211 4317.08251953125 110.08798217773438 3956.068359375 112.69916534423828 3539.9951171875 129.3886260986328 5835.10498046875 129.39808654785156 6398.8359375 129.41236877441406 10704.16015625 129.4228973388672 4629.52734375 129.4324188232422 7078.0712890625 129.44520568847656 5394.8193359375 129.45484924316406 8987.4228515625 129.4685516357422 6130.7265625 129.48692321777344 7433.6455078125 129.52996826171875 9536.544921875 129.54457092285156 4170.203125 129.57241821289062 6054.580078125 131.678955078125 3904.16943359375 132.30227661132812 3642.929443359375 134.4782257080078 4426.18017578125 154.536376953125 3686.6572265625 159.0611572265625 4185.517578125 165.05606079101562 40034.6484375 167.17181396484375 6690.2412109375 173.4675750732422 4851.71337890625 177.42735290527344 3894.30029296875 187.0376739501953 255866.171875 191.10765075683594 18135.802734375 191.1328887939453 13760.6728515625 193.2781982421875 5414.49853515625 193.3015594482422 14245.9140625 193.3402557373047 10304.146484375 193.36355590820312 5289.35009765625 193.3778533935547 10597.751953125 193.4105987548828 4188.76025390625 193.4209747314453 4714.41796875 193.43618774414062 10186.8525390625 193.46156311035156 8127.755859375 193.496826171875 5889.48046875 193.5159454345703 9008.2333984375 194.5816650390625 4174.24169921875 199.42098999023438 5999.8544921875 200.26889038085938 8492.2080078125 206.38613891601562 4788.20947265625 224.90904235839844 3802.61962890625 243.74716186523438 3569.4560546875 250.21803283691406 4076.64404296875 261.20849609375 5731.5478515625 269.00067138671875 3815.724609375 271.0201721191406 7324.54638671875 271.0516052246094 6039.85888671875 273.6126403808594 4651.6435546875 283.7306823730469 4372.64453125 283.8627624511719 19271.26953125 319.4880065917969 7710.0283203125 319.6558532714844 5883.92724609375 319.8192443847656 4121.53955078125 319.8560485839844 6006.380859375 341.17108154296875 8687.0146484375 341.3585205078125 26939.56640625 349.1405334472656 6117.63525390625 353.984130859375 6848.9296875 354.0218200683594 6364.27392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676127 PEPMASS=165.055756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676127 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676127 SCANS=872 51.291221618652344 3651.6376953125 52.20743179321289 3580.413330078125 54.05044174194336 4669.5458984375 54.05278015136719 5796.021484375 54.05606460571289 4594.689453125 54.056880950927734 4755.75634765625 54.06010437011719 13698.7421875 54.063812255859375 18270.380859375 54.066917419433594 11625.7490234375 54.06908416748047 5816.88623046875 54.07501220703125 31754.041015625 54.08000564575195 14788.81640625 54.08283233642578 15126.3408203125 54.08543014526367 9996.1669921875 54.087257385253906 10407.220703125 54.09021759033203 29828.77734375 54.09473419189453 13101.5244140625 54.09640121459961 14425.744140625 54.10089874267578 8470.3857421875 54.103843688964844 10934.4033203125 54.10618591308594 28580.59375 54.10886764526367 3955.325927734375 54.11281967163086 14151.43359375 54.11725616455078 9708.6630859375 54.123897552490234 13348.6455078125 54.126583099365234 12465.7529296875 54.129329681396484 12817.9814453125 54.13194274902344 5634.27490234375 54.135223388671875 6229.3251953125 54.138427734375 15943.9150390625 54.14107131958008 11706.7548828125 54.143672943115234 6863.4130859375 54.147125244140625 4958.00634765625 54.149967193603516 12835.2666015625 54.1527099609375 11879.9189453125 54.154884338378906 4613.39013671875 54.15884017944336 4428.65087890625 54.16130828857422 9924.79296875 54.16399002075195 10657.193359375 54.166385650634766 4413.24560546875 54.17314147949219 7154.1201171875 54.17565155029297 7641.458984375 54.18439865112305 5005.05224609375 54.369606018066406 3792.475830078125 56.9617919921875 3538.000732421875 59.01422119140625 53708.9765625 59.887725830078125 3840.798095703125 63.62745666503906 3468.60693359375 69.42985534667969 5036.234375 69.43479919433594 9822.1552734375 69.4402084350586 6688.72412109375 69.44588470458984 6510.06884765625 69.45191955566406 19056.3984375 69.45986938476562 6116.44580078125 69.46275329589844 6915.2275390625 69.46996307373047 14009.2255859375 69.4759292602539 14224.673828125 69.48358154296875 9999.302734375 69.48998260498047 11788.54296875 69.4972152709961 11538.94140625 69.50691986083984 9008.0849609375 69.5091323852539 8650.3095703125 69.513671875 4334.30810546875 69.52751159667969 14291.958984375 69.53197479248047 3482.973388671875 69.53627014160156 3936.064697265625 69.54438018798828 10389.130859375 69.54925537109375 4692.13818359375 69.56079864501953 9492.697265625 69.57809448242188 4998.17578125 70.9657974243164 8142.392578125 77.95704650878906 4061.304443359375 77.9889144897461 3949.02734375 79.0556640625 6916.03564453125 83.05135345458984 4413.4326171875 85.33573150634766 3967.72509765625 85.34156036376953 11969.2138671875 85.34857940673828 6717.041015625 89.07210540771484 4119.4921875 91.05572509765625 11852.72265625 92.4571533203125 6060.89794921875 92.46353912353516 10138.458984375 92.46987915039062 7684.70361328125 92.4780502319336 6032.23828125 92.48680114746094 9490.6845703125 92.4968032836914 6815.6142578125 92.50677490234375 7406.82275390625 92.51692199707031 12136.5322265625 92.52691650390625 6946.56298828125 92.54811096191406 9683.4423828125 92.56289672851562 4186.71435546875 92.57435607910156 11451.966796875 92.59559631347656 4781.51416015625 92.60066986083984 10453.0146484375 92.62590789794922 5151.591796875 93.03488159179688 333591.125 103.67250061035156 4192.32568359375 107.05048370361328 32649.314453125 118.05779266357422 4491.11767578125 118.54731750488281 4713.8193359375 119.05069732666016 32049.494140625 121.02836608886719 10082.4619140625 121.03189086914062 6193.32177734375 121.03697204589844 4040.96923828125 121.04021453857422 8829.9609375 121.04827880859375 12131.6572265625 121.06620025634766 1435770.375 121.0848159790039 10298.181640625 121.08880615234375 6068.12890625 121.09274291992188 6837.03857421875 121.09664916992188 8784.9521484375 129.13087463378906 6118.87158203125 129.14013671875 7974.22412109375 129.1549072265625 6821.990234375 129.1720733642578 10221.404296875 129.19886779785156 6500.57373046875 129.21585083007812 5419.15576171875 129.2276611328125 4742.5830078125 129.2349090576172 5147.39990234375 129.2704620361328 5468.92431640625 129.27542114257812 5130.49267578125 139.9544677734375 4109.8955078125 147.045654296875 13926.2412109375 154.474853515625 4364.1728515625 167.18392944335938 5113.06494140625 169.69200134277344 4148.04296875 169.7664794921875 4301.2890625 171.04013061523438 4182.65869140625 173.45176696777344 5080.4072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676128 PEPMASS=331.118805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676128 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676128 SCANS=873 83.695556640625 4514.87451171875 85.33143615722656 5346.30859375 85.33815002441406 12256.7548828125 85.35115814208984 4135.88916015625 89.14531707763672 3852.314208984375 92.43628692626953 3849.951171875 92.44141387939453 5923.6611328125 92.45708465576172 9987.2119140625 92.46205139160156 8761.673828125 92.46582794189453 9275.283203125 92.47136688232422 9934.8310546875 92.4823226928711 6512.02978515625 92.4939956665039 9593.6767578125 92.50138092041016 4817.17578125 92.50745391845703 8324.939453125 92.51447296142578 5845.984375 92.51986694335938 8167.42138671875 92.54729461669922 9773.8115234375 92.5742416381836 11320.935546875 92.58140563964844 5865.888671875 92.59122467041016 4028.375244140625 92.59945678710938 5486.123046875 92.60697174072266 4202.392578125 92.62761688232422 3500.6240234375 100.73992156982422 4267.85546875 105.74217224121094 3935.186767578125 115.60673522949219 3657.800537109375 121.06629180908203 5545.07861328125 129.10263061523438 4738.68017578125 129.1310272216797 8313.6220703125 129.1439971923828 11528.6533203125 129.16151428222656 4217.61376953125 129.17213439941406 7082.38232421875 129.2050018310547 5622.83349609375 129.22618103027344 8326.734375 129.27072143554688 6747.00634765625 129.28521728515625 5048.99267578125 129.3127899169922 4452.19970703125 133.0560760498047 4024.437255859375 144.40155029296875 5804.23095703125 165.05577087402344 595529.3125 166.13037109375 4097.1298828125 171.08815002441406 4044.3193359375 177.7480010986328 3743.09228515625 191.0868377685547 11671.119140625 191.10055541992188 16712.447265625 191.11489868164062 16947.494140625 192.19923400878906 8178.7666015625 192.90658569335938 9517.8583984375 192.94508361816406 10814.9775390625 192.9735107421875 6417.60791015625 192.99237060546875 7797.05859375 193.01016235351562 5246.19482421875 193.06210327148438 10840.8642578125 193.09725952148438 4505.14111328125 193.13870239257812 9997.4755859375 193.21852111816406 4750.5478515625 199.41941833496094 7304.03955078125 200.26531982421875 9380.0908203125 244.57366943359375 4283.06103515625 261.2232360839844 5951.34912109375 261.26190185546875 4325.5771484375 265.7564697265625 3657.01611328125 266.7869567871094 4628.0751953125 271.0311584472656 8974.62109375 282.4979248046875 3955.525634765625 282.8937072753906 3708.557373046875 283.8636169433594 20935.2578125 285.98956298828125 4099.92138671875 290.70477294921875 3905.375732421875 298.5705261230469 4509.9892578125 318.8436584472656 5683.56298828125 318.9720153808594 5265.013671875 319.02777099609375 6220.1474609375 319.1595458984375 5783.99267578125 341.19091796875 7742.52099609375 341.23834228515625 6687.1904296875 341.3522033691406 30437.8125 END IONS BEGIN IONS TITLE=CCMSLIB00006676129 PEPMASS=353.10083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676129 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676129 SCANS=869 85.34049224853516 7007.37939453125 85.34803771972656 10869.0205078125 88.56678009033203 3831.073486328125 88.63227081298828 5739.74462890625 92.46269226074219 6615.998046875 92.4691390991211 8605.0771484375 92.47586059570312 10203.4384765625 92.48074340820312 8299.42578125 92.48922729492188 8919.3955078125 92.49937438964844 10369.9296875 92.51618957519531 5269.46923828125 92.52050018310547 10554.0419921875 92.53230285644531 5122.25732421875 92.55316925048828 8409.7099609375 92.57892608642578 10411.8564453125 92.60482788085938 8794.6181640625 92.6307601928711 5664.990234375 106.85358428955078 4188.66552734375 122.4881820678711 4565.3544921875 129.1384735107422 8154.162109375 129.1490020751953 7000.48876953125 129.16152954101562 7999.03173828125 129.17958068847656 11479.998046875 129.20535278320312 6051.576171875 129.2225799560547 7059.255859375 129.23011779785156 3656.01708984375 129.2438507080078 7296.77197265625 129.27700805664062 6631.220703125 142.18995666503906 3694.39208984375 150.14390563964844 3690.491943359375 150.15794372558594 3544.633056640625 165.05596923828125 33780.796875 187.03770446777344 256792.578125 191.10406494140625 17429.728515625 191.122314453125 15583.8017578125 192.19439697265625 7061.3818359375 192.84707641601562 5189.43994140625 192.90138244628906 4975.95166015625 192.92303466796875 13124.21875 192.96070861816406 8286.4140625 193.00416564941406 13132.5556640625 193.0356903076172 5071.5546875 193.07496643066406 8703.4072265625 193.0961151123047 6022.52685546875 193.11537170410156 9599.1494140625 193.1385955810547 7885.0849609375 193.30615234375 4693.318359375 200.26785278320312 7858.41552734375 206.38710021972656 4362.54345703125 214.1430206298828 5114.95068359375 220.37353515625 3905.5751953125 237.2898712158203 3587.407958984375 257.2652587890625 4115.068359375 261.2110290527344 9163.775390625 261.4080810546875 3699.58349609375 271.0232849121094 10955.7470703125 283.671142578125 4154.7958984375 283.86358642578125 21535.54296875 308.36956787109375 4201.61181640625 309.962646484375 4302.1806640625 319.0448913574219 7446.07080078125 319.171630859375 5073.509765625 341.1698913574219 9409.15625 341.3431091308594 7445.3193359375 341.3899841308594 21992.880859375 341.4476623535156 5720.59033203125 341.49981689453125 4956.8310546875 353.98931884765625 10606.4208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676130 PEPMASS=165.055817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676130 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676130 SCANS=838 50.43086242675781 4000.4453125 53.567710876464844 3711.29736328125 54.005859375 3947.4130859375 54.015037536621094 4725.67919921875 54.0174560546875 5600.68603515625 54.02128982543945 8625.923828125 54.022796630859375 8582.43359375 54.02621841430664 6471.19921875 54.0299186706543 14144.861328125 54.03339767456055 26533.630859375 54.03781509399414 16086.302734375 54.04396438598633 24172.341796875 54.04711151123047 15134.880859375 54.05056381225586 26635.0234375 54.05463790893555 8799.0859375 54.05718994140625 13839.5595703125 54.05914306640625 23483.072265625 54.06206512451172 14242.6533203125 54.064937591552734 12684.087890625 54.069847106933594 7753.57470703125 54.07130432128906 8606.375 54.07390594482422 13476.330078125 54.07904052734375 13138.345703125 54.081207275390625 11668.134765625 54.08349609375 7599.98828125 54.085472106933594 6050.31982421875 54.086822509765625 6737.93359375 54.090187072753906 18366.521484375 54.0933723449707 7128.9658203125 54.09892272949219 5642.3203125 54.10154724121094 16344.537109375 54.10598373413086 9593.3134765625 54.11301040649414 13991.8427734375 54.117950439453125 9411.2353515625 54.12436294555664 9700.4306640625 54.12895202636719 7582.8583984375 54.135684967041016 5930.34765625 54.1412353515625 5791.38623046875 54.15261459350586 3918.13037109375 59.014198303222656 85196.1953125 65.81484985351562 3433.592041015625 69.39242553710938 7024.2421875 69.39762878417969 11951.9384765625 69.40412139892578 8852.73828125 69.40882110595703 10622.109375 69.4146728515625 16332.0869140625 69.42232513427734 10315.0947265625 69.4249496459961 9186.5888671875 69.43058776855469 6527.8955078125 69.43553924560547 14206.125 69.43949127197266 9383.3857421875 69.44265747070312 9221.4921875 69.44965362548828 8485.908203125 69.45814514160156 11003.583984375 69.46446990966797 12374.4853515625 69.47386932373047 4358.0859375 69.47601318359375 4882.861328125 69.47982788085938 9195.0810546875 69.48641204833984 4720.04736328125 69.4893569946289 3670.068603515625 69.49613952636719 7463.6708984375 69.50344848632812 5745.3046875 69.53678131103516 5258.6796875 79.0555191040039 14392.23046875 83.05117797851562 4658.703125 85.32801055908203 7251.15478515625 85.33309173583984 10722.2939453125 91.05550384521484 14531.25390625 92.38660430908203 6900.4033203125 92.40230560302734 6746.28173828125 92.40934753417969 14248.3603515625 92.41517639160156 10057.5400390625 92.42704772949219 8800.6416015625 92.43507385253906 9937.966796875 92.44192504882812 8415.8896484375 92.44770812988281 5444.20458984375 92.46253204345703 6532.7880859375 92.47711181640625 7314.8447265625 92.48221588134766 3774.6025390625 92.48773956298828 9432.05859375 92.50213623046875 6044.35205078125 92.51414489746094 6241.28955078125 92.52191162109375 4558.9765625 92.54154205322266 4958.36279296875 92.65139770507812 3949.3330078125 93.03487396240234 500252.53125 107.05047607421875 42509.0703125 119.05059051513672 50987.5546875 121.03273010253906 6941.5576171875 121.03634643554688 9807.1220703125 121.04061126708984 8616.80078125 121.04476165771484 10535.431640625 121.04829406738281 17405.658203125 121.06619262695312 2060446.5 121.08039855957031 15630.650390625 121.0849838256836 10213.51953125 121.08876037597656 10801.2646484375 121.09281921386719 10087.513671875 121.09677124023438 9746.533203125 129.0636444091797 6461.36181640625 129.07752990722656 9870.416015625 129.08938598632812 6369.08544921875 129.1171875 8256.73046875 129.12814331054688 6546.0732421875 129.1437530517578 7440.48828125 129.15724182128906 4683.91796875 129.1871337890625 4968.59228515625 134.0375518798828 4540.298828125 147.04541015625 17475.330078125 157.2869415283203 4097.740234375 167.95108032226562 3836.4033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676131 PEPMASS=331.118317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676131 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676131 SCANS=836 80.44735717773438 4359.36865234375 85.32318115234375 3174.390380859375 85.3265151977539 4399.615234375 85.33104705810547 8361.0390625 85.34288787841797 6692.076171875 88.18968963623047 4457.28955078125 92.37188720703125 7054.75244140625 92.37698364257812 9963.71484375 92.38419342041016 12799.384765625 92.39764404296875 5460.26708984375 92.40254974365234 7129.73193359375 92.41678619384766 10142.517578125 92.43456268310547 11494.5595703125 92.4434814453125 4708.9443359375 92.45499420166016 5746.90478515625 92.4599838256836 6255.7841796875 92.48064422607422 7662.8564453125 92.49240112304688 3699.249267578125 92.50601959228516 7729.71142578125 92.51685333251953 4383.88232421875 92.5431137084961 4042.37353515625 111.7944107055664 4296.1689453125 129.00831604003906 6226.35498046875 129.02976989746094 7979.32373046875 129.049072265625 6303.9619140625 129.067138671875 9107.7294921875 129.10098266601562 6369.1181640625 129.1184844970703 6933.3701171875 129.179443359375 6084.04931640625 165.05572509765625 509120.03125 173.44236755371094 6363.66015625 190.8602294921875 3658.0830078125 190.9528045654297 4832.2333984375 190.99716186523438 5197.38427734375 191.02586364746094 6131.30859375 191.04347229003906 7443.99853515625 191.1142120361328 43299.94140625 191.18496704101562 7810.27197265625 191.2913055419922 5369.16162109375 192.18136596679688 6046.8779296875 192.70741271972656 5790.939453125 192.72459411621094 8530.974609375 192.74252319335938 7786.98388671875 192.76254272460938 3916.514892578125 192.77647399902344 9220.4716796875 192.79293823242188 5008.7041015625 192.80224609375 5087.59912109375 192.83660888671875 7836.3720703125 192.85401916503906 9945.0322265625 192.89796447753906 11817.947265625 192.97653198242188 7086.5029296875 193.00074768066406 6401.6865234375 193.0599822998047 5631.6806640625 193.1420440673828 5136.35205078125 193.15269470214844 5052.38623046875 193.38890075683594 4943.9853515625 199.4197540283203 8322.578125 200.26747131347656 8241.4990234375 206.398681640625 7511.04150390625 232.0741424560547 4381.48681640625 250.58554077148438 4129.11962890625 257.4569091796875 4221.0634765625 261.227783203125 5814.21875 271.0045166015625 12250.162109375 281.8828125 4594.42724609375 283.6637878417969 4038.138916015625 283.77423095703125 5299.068359375 283.86383056640625 18624.421875 318.6961975097656 4448.82421875 318.76507568359375 6902.35595703125 341.1919860839844 11662.6728515625 341.3077392578125 15338.169921875 341.338623046875 11915.3486328125 341.367431640625 8383.744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676132 PEPMASS=353.100983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4hydroxy_phenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4hydroxy_phenyl_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=10394.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676132 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676132 SCANS=842 85.31664276123047 4364.751953125 85.32843780517578 9889.2197265625 92.37432861328125 6288.4033203125 92.38111114501953 7263.5380859375 92.4007568359375 12686.77734375 92.4074478149414 13245.6162109375 92.42035675048828 11243.533203125 92.42709350585938 8973.3291015625 92.44892883300781 4612.71728515625 92.45638275146484 5159.4755859375 92.4854507446289 8656.5322265625 92.50834655761719 3614.234130859375 92.51268768310547 7817.4345703125 92.52910614013672 4453.373046875 92.53385925292969 4728.55908203125 92.54813385009766 4871.50537109375 95.16344451904297 3919.14794921875 129.04452514648438 5472.083984375 129.05520629882812 8210.787109375 129.06658935546875 5729.12890625 129.07786560058594 7686.201171875 129.0896453857422 7460.888671875 129.11265563964844 6452.02734375 129.11997985839844 5703.85693359375 129.14173889160156 9234.5673828125 129.16238403320312 6510.015625 129.18711853027344 6545.04638671875 144.36892700195312 4078.74755859375 145.2838592529297 4285.99169921875 162.6077117919922 3805.47705078125 165.05592346191406 30594.716796875 169.59230041503906 3810.7841796875 173.43673706054688 4882.26611328125 187.0377197265625 231945.421875 189.77427673339844 3925.709716796875 192.16749572753906 5047.2890625 192.7645721435547 8257.234375 192.7869415283203 9052.4755859375 192.81130981445312 6585.865234375 192.839111328125 11007.6806640625 192.86878967285156 7577.04150390625 192.882080078125 5179.11474609375 192.92503356933594 10325.7255859375 193.0059051513672 6164.24072265625 193.08616638183594 5712.60498046875 199.41433715820312 5802.5810546875 200.26226806640625 9489.8447265625 250.4857940673828 4466.8193359375 261.21337890625 8074.8974609375 270.95172119140625 5282.52685546875 270.9892578125 6654.078125 279.4931640625 5007.68310546875 283.86395263671875 18052.783203125 318.7547607421875 5271.345703125 318.8114013671875 5629.732421875 341.1777648925781 7242.14306640625 341.31304931640625 30617.77734375 341.36859130859375 6576.060546875 341.42852783203125 4430.28076171875 349.1497497558594 5285.626953125 353.94451904296875 8724.171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676133 PEPMASS=179.071106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676133 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676133 SCANS=1148 51.548988342285156 3898.140869140625 51.6081657409668 4403.86181640625 51.6138916015625 4118.302734375 53.48911666870117 3925.053955078125 53.58156204223633 5427.99609375 53.58320999145508 5678.08203125 53.585166931152344 6593.3701171875 53.59150314331055 17376.111328125 53.59247970581055 17223.279296875 53.59410858154297 17323.208984375 53.59676742553711 22790.583984375 53.59912872314453 12003.267578125 53.603790283203125 22727.509765625 53.60776138305664 21187.62890625 53.610862731933594 12948.8671875 53.61460494995117 12159.0673828125 53.617435455322266 20748.1640625 53.618553161621094 18901.80859375 53.6240119934082 29431.71875 53.627384185791016 8867.1181640625 53.629337310791016 13430.630859375 53.631900787353516 10936.2236328125 53.63390350341797 4838.89697265625 53.63959503173828 14410.4306640625 53.6435661315918 13982.1630859375 53.64641189575195 14135.947265625 53.65071105957031 14692.072265625 53.65229797363281 9759.5009765625 53.65414810180664 8642.2197265625 53.65603256225586 5739.1103515625 53.65857696533203 8888.1962890625 53.663475036621094 14466.0986328125 53.6654167175293 12339.3173828125 53.670249938964844 6550.38134765625 53.6749382019043 12153.212890625 53.676727294921875 11149.177734375 53.68190383911133 5486.3349609375 53.68632507324219 9310.9970703125 53.68806838989258 7411.47998046875 53.6904296875 4607.88330078125 53.69422912597656 3874.933349609375 53.69781494140625 7733.5380859375 53.69989013671875 5332.14697265625 53.705448150634766 4404.4638671875 53.708988189697266 7967.3916015625 53.72102355957031 4244.70703125 53.79232406616211 3594.0048828125 65.02745819091797 3660.15478515625 65.32333374023438 5220.0439453125 67.03849792480469 4515.1474609375 67.9732437133789 3517.069091796875 68.47618865966797 4587.67529296875 68.82333374023438 5503.21826171875 68.83039855957031 6370.98828125 68.8362045288086 11627.7314453125 68.83984375 6793.25 68.84722137451172 15512.826171875 68.85302734375 15805.8740234375 68.85681915283203 7824.51806640625 68.86366271972656 8033.9873046875 68.86585235595703 8547.3837890625 68.86943054199219 14061.921875 68.87296295166016 14866.892578125 68.87650299072266 9410.634765625 68.88063049316406 7320.01416015625 68.88282012939453 5846.49951171875 68.88824462890625 9554.4794921875 68.89924621582031 7169.78271484375 68.9056396484375 9807.8720703125 68.91768646240234 9663.36328125 68.92292022705078 6052.46435546875 68.93416595458984 10948.5673828125 68.94612121582031 6338.9150390625 68.95106506347656 8297.806640625 68.95732879638672 5191.78515625 68.96729278564453 7809.72998046875 77.20482635498047 4113.9189453125 85.37577819824219 15306.3310546875 85.41191101074219 4770.6640625 86.95622253417969 3670.464111328125 88.42044067382812 3817.3447265625 88.66751861572266 5017.259765625 90.92929077148438 3720.154296875 91.63451385498047 5180.564453125 91.64212036132812 8325.93359375 91.65367126464844 6838.11669921875 91.66179656982422 11601.125 91.66735076904297 12372.375 91.6788101196289 5744.89111328125 91.68179321289062 6911.8173828125 91.68787384033203 11477.01171875 91.7045669555664 9307.4404296875 91.71680450439453 9112.0361328125 91.74336242675781 10425.7431640625 91.75426483154297 6970.8095703125 91.76181030273438 5717.33740234375 91.76997375488281 4603.11865234375 91.78040313720703 6597.29150390625 91.78749084472656 5733.59521484375 91.80582427978516 5906.830078125 103.05554962158203 20894.630859375 106.79695892333984 4199.7646484375 119.05038452148438 44264.24609375 128.0078582763672 3931.794189453125 128.02125549316406 10424.84765625 128.0304412841797 4653.646484375 128.04647827148438 9570.6435546875 128.05653381347656 7012.8701171875 128.08038330078125 4002.65478515625 128.08782958984375 5037.17138671875 128.10348510742188 4818.654296875 128.11293029785156 3884.69580078125 128.1580047607422 6175.9287109375 131.0505828857422 12627.619140625 133.0659637451172 13391.2978515625 134.0106964111328 4236.01220703125 134.9878387451172 7936.470703125 135.08154296875 348087.0625 151.20765686035156 3476.2724609375 152.59877014160156 3955.19482421875 157.18997192382812 4543.20751953125 161.05972290039062 4472.22021484375 189.74644470214844 4975.751953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676134 PEPMASS=359.149719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676134 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676134 SCANS=1149 85.36238861083984 4933.021484375 85.375244140625 11783.279296875 89.0625228881836 3984.998779296875 91.6231460571289 3522.6201171875 91.63256072998047 5460.5234375 91.64810943603516 9575.087890625 91.65666961669922 8195.630859375 91.66046142578125 8309.224609375 91.67314910888672 7962.13916015625 91.68195343017578 11256.7294921875 91.6902084350586 6948.5380859375 91.69515228271484 8687.1767578125 91.71224975585938 7851.0751953125 91.71857452392578 5681.18310546875 91.7272720336914 4537.6640625 91.73399353027344 7435.7294921875 91.75353240966797 4357.06689453125 91.75801086425781 7807.5400390625 91.78218078613281 5023.07861328125 91.79954528808594 5234.859375 91.80829620361328 6139.375 91.83258819580078 4834.73046875 91.85879516601562 3818.509765625 91.88612365722656 3051.820068359375 91.88954162597656 4126.85400390625 128.0 7352.79541015625 128.0089111328125 8661.119140625 128.0286102294922 4683.939453125 128.037841796875 8235.125 128.05027770996094 9774.2158203125 128.0623321533203 6028.40966796875 128.09593200683594 9235.5478515625 128.1302032470703 5908.78662109375 157.12762451171875 5368.4033203125 171.76100158691406 4207.95947265625 173.23419189453125 4255.6650390625 179.071044921875 194854.953125 191.21852111816406 11813.1025390625 191.25152587890625 10526.0263671875 191.31512451171875 5271.349609375 191.33206176757812 7951.57666015625 191.35475158691406 13301.6484375 191.4027557373047 7913.73779296875 191.4490966796875 6798.1845703125 191.47938537597656 6877.79052734375 191.6325225830078 5795.7080078125 191.94825744628906 9670.80078125 199.50311279296875 7502.65966796875 200.38902282714844 10784.3779296875 206.45147705078125 4947.26318359375 261.2859802246094 7205.8330078125 270.6763000488281 11152.0 274.7005615234375 5153.63134765625 277.611328125 3889.1416015625 279.53521728515625 3843.946044921875 280.05322265625 3421.46630859375 280.077392578125 4264.1376953125 283.86358642578125 20545.4453125 316.247802734375 6194.54248046875 316.3647766113281 4108.05517578125 341.2721862792969 6128.513671875 341.31353759765625 5362.048828125 341.4996643066406 26766.529296875 349.049560546875 6873.03662109375 353.5368957519531 14722.26953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676135 PEPMASS=179.071198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676135 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676135 SCANS=1130 53.0537109375 3519.26123046875 53.60100173950195 4809.4775390625 53.60383987426758 8061.32568359375 53.606414794921875 7855.70703125 53.609092712402344 6066.45654296875 53.6152229309082 16626.232421875 53.61849594116211 15969.0791015625 53.62316131591797 9059.7509765625 53.62545394897461 17938.9296875 53.62734603881836 26292.546875 53.63105773925781 20485.125 53.63429260253906 13778.310546875 53.636436462402344 14939.025390625 53.63857650756836 8998.48828125 53.64344787597656 25702.572265625 53.64853286743164 18366.970703125 53.65261459350586 9159.3271484375 53.659366607666016 21085.3828125 53.665260314941406 12560.03125 53.66855239868164 13643.7734375 53.6717643737793 13945.9697265625 53.674251556396484 17677.646484375 53.67702865600586 9420.787109375 53.67988204956055 9788.9501953125 53.68324661254883 14668.1279296875 53.685935974121094 14726.7265625 53.68815994262695 7929.91748046875 53.69074249267578 11599.955078125 53.6954345703125 8305.072265625 53.6988525390625 12203.1181640625 53.70229721069336 9325.482421875 53.704010009765625 4230.25048828125 53.70735168457031 9004.404296875 53.710304260253906 12310.37890625 53.713478088378906 5336.048828125 53.71586990356445 5831.5166015625 53.71905517578125 11161.052734375 53.72152328491211 10203.9814453125 53.730133056640625 8000.607421875 53.73290252685547 6557.05419921875 53.74140930175781 5151.65966796875 53.74443817138672 4974.96923828125 53.753475189208984 3822.02685546875 53.76694107055664 3882.98974609375 56.495521545410156 4419.62890625 68.85936737060547 7726.8916015625 68.86211395263672 9943.2216796875 68.86527252197266 9857.84765625 68.87657928466797 14711.6669921875 68.87979125976562 11639.0419921875 68.88079071044922 11778.466796875 68.88504791259766 9056.08203125 68.88910675048828 9390.1240234375 68.89537811279297 13100.201171875 68.89935302734375 10753.697265625 68.90354919433594 9578.5654296875 68.90995025634766 12073.0068359375 68.91657257080078 6715.169921875 68.92191314697266 6377.64404296875 68.93081665039062 13169.962890625 68.93648529052734 13580.1337890625 68.94088745117188 7596.50390625 68.948486328125 7127.75439453125 68.95332336425781 8921.54296875 68.95845031738281 3778.81689453125 68.96674346923828 6054.2431640625 68.97234344482422 5767.01904296875 68.9759521484375 5041.19970703125 68.98295593261719 9194.314453125 68.98928833007812 5166.0244140625 68.99280548095703 3597.666748046875 68.9996566772461 6258.3837890625 69.0059814453125 3781.383056640625 69.00897979736328 4461.93896484375 69.01683044433594 3507.843994140625 85.38456726074219 10232.9404296875 87.12053680419922 4100.59228515625 91.6849594116211 4591.47802734375 91.69496154785156 12529.197265625 91.70198822021484 8622.0634765625 91.709228515625 7219.36181640625 91.71369171142578 9099.16796875 91.7209701538086 7367.8974609375 91.72899627685547 8695.2998046875 91.73894500732422 7792.7822265625 91.77332305908203 9512.724609375 91.78219604492188 10776.994140625 91.80479431152344 5182.12353515625 91.812255859375 3830.496337890625 91.82939910888672 5745.3388671875 91.84986114501953 4389.13134765625 91.85369110107422 4580.78955078125 91.8722152709961 4892.5595703125 91.8895263671875 6394.453125 91.90669250488281 4822.1796875 96.09850311279297 4480.314453125 103.05522918701172 14288.2919921875 105.87303924560547 4266.28857421875 111.6715316772461 4738.4365234375 114.51992797851562 3802.302001953125 119.05035400390625 32032.453125 120.05814361572266 5263.7265625 128.07289123535156 6946.4345703125 128.08624267578125 8869.400390625 128.10206604003906 7162.10009765625 128.1158905029297 7275.697265625 128.1644287109375 11779.2666015625 128.17788696289062 5728.75732421875 128.18862915039062 4137.5341796875 128.19955444335938 5981.31103515625 128.21249389648438 6935.3681640625 128.25538635253906 4357.62158203125 128.29547119140625 3565.177978515625 128.3033905029297 3979.42724609375 131.05059814453125 10839.9697265625 133.0654296875 21545.970703125 134.98695373535156 10349.7890625 135.0815887451172 258185.46875 138.32107543945312 4048.433837890625 151.435546875 3810.389404296875 157.18902587890625 7026.93017578125 173.3001708984375 5077.646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676136 PEPMASS=359.149475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676136 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676136 SCANS=1131 85.37786865234375 11073.7607421875 86.18036651611328 3798.3232421875 86.28642272949219 4491.9248046875 88.03569793701172 3713.967529296875 91.67960357666016 5058.97021484375 91.68663024902344 6566.0810546875 91.70128631591797 4520.802734375 91.70812225341797 9505.23046875 91.7137222290039 9568.263671875 91.71910095214844 8117.72705078125 91.73077392578125 6128.02392578125 91.74091339111328 10139.126953125 91.75360870361328 8562.169921875 91.76371002197266 4909.06982421875 91.78545379638672 8704.5859375 91.79251098632812 12724.2607421875 91.79856872558594 3620.006591796875 91.81709289550781 5864.3017578125 91.84030151367188 7180.43017578125 91.848388671875 4338.2314453125 91.86566162109375 5072.54248046875 91.89082336425781 4668.0947265625 91.91741180419922 4543.1240234375 112.8082504272461 3952.8564453125 119.35763549804688 4780.85888671875 128.07647705078125 4526.818359375 128.08792114257812 7081.125 128.0996856689453 4022.572998046875 128.12437438964844 6624.59765625 128.14292907714844 4310.90966796875 128.1772918701172 7261.84912109375 128.1909942626953 5825.7001953125 128.2136993408203 7391.36572265625 128.25933837890625 4139.0791015625 128.27752685546875 5453.8603515625 128.3277130126953 4885.55810546875 179.07098388671875 118986.7109375 191.2527313232422 3925.350830078125 191.2631072998047 5772.30712890625 191.31527709960938 6080.54931640625 191.32778930664062 7066.1298828125 191.34075927734375 6353.68017578125 191.36337280273438 7474.1552734375 191.392578125 7535.72216796875 191.42710876464844 6612.4150390625 191.4645233154297 7857.919921875 191.4792022705078 10115.802734375 191.51773071289062 4833.228515625 191.56602478027344 9223.3046875 191.58583068847656 4139.86572265625 191.6453399658203 9015.970703125 191.72103881835938 6837.09521484375 191.94847106933594 6291.6748046875 200.42138671875 8264.8154296875 206.4774932861328 5677.72119140625 206.49908447265625 5500.2841796875 208.34896850585938 4421.6669921875 226.38870239257812 4399.63818359375 230.69610595703125 4276.87353515625 270.67913818359375 7815.08251953125 282.2495422363281 5271.18017578125 283.8627624511719 22030.0546875 316.3272399902344 5395.38037109375 316.4771728515625 6544.62939453125 341.3138122558594 6177.3330078125 341.5139465332031 24697.34375 353.5370178222656 7993.18798828125 353.6318664550781 5542.8974609375 357.1552429199219 4393.69140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676137 PEPMASS=179.071106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676137 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676137 SCANS=190 50.930641174316406 3792.8544921875 51.418521881103516 3863.89697265625 51.62369155883789 5556.67724609375 53.46077346801758 6164.35009765625 53.46371078491211 7014.9521484375 53.466453552246094 8718.052734375 53.46841812133789 9156.6884765625 53.475955963134766 14938.068359375 53.47829055786133 21879.328125 53.48060607910156 19692.876953125 53.4828987121582 6403.10498046875 53.485416412353516 19140.310546875 53.4891242980957 26053.685546875 53.491241455078125 8676.2509765625 53.493953704833984 16593.197265625 53.49631118774414 7042.310546875 53.49831008911133 11822.9423828125 53.50163650512695 21733.265625 53.502960205078125 22681.1171875 53.506038665771484 12104.3017578125 53.50822830200195 8933.123046875 53.511474609375 10856.6279296875 53.51490783691406 14901.1845703125 53.51665115356445 13584.4384765625 53.51968002319336 12663.7919921875 53.52346420288086 12361.7744140625 53.5271110534668 18781.634765625 53.529544830322266 19003.80078125 53.531620025634766 8140.138671875 53.535423278808594 8905.8876953125 53.53851318359375 14534.80859375 53.54102325439453 13666.818359375 53.544891357421875 5510.56689453125 53.548160552978516 14195.8017578125 53.55331039428711 8513.791015625 53.55600357055664 7589.64208984375 53.559326171875 14440.072265625 53.5624885559082 6189.751953125 53.56482696533203 12109.359375 53.56755447387695 8550.953125 53.570777893066406 10976.908203125 53.57356262207031 4498.86279296875 53.57646942138672 8760.9541015625 53.58209228515625 8733.1162109375 53.587738037109375 7297.1201171875 53.59029769897461 5110.43994140625 53.593666076660156 6121.625 53.596702575683594 3765.13037109375 53.59888458251953 6568.03369140625 53.601444244384766 4130.916015625 53.60456085205078 6876.83837890625 53.60762405395508 5475.29541015625 56.32604217529297 4296.1875 57.874900817871094 3858.620361328125 59.445919036865234 3542.140625 60.45406723022461 3797.35107421875 60.45925521850586 4246.30517578125 65.33560943603516 4022.7890625 65.89154815673828 4139.5947265625 68.68118286132812 8741.576171875 68.68717193603516 12307.19140625 68.68977355957031 7978.32177734375 68.69728088378906 15079.7978515625 68.70208740234375 13149.69140625 68.7061538696289 8848.119140625 68.71261596679688 11552.837890625 68.72036743164062 13586.2451171875 68.72789001464844 8407.4609375 68.7353515625 7801.05517578125 68.74178314208984 4716.56103515625 68.74388885498047 4256.72265625 68.74787902832031 9624.7822265625 68.75457763671875 18222.29296875 68.7646255493164 4850.3974609375 68.77165985107422 10849.1298828125 68.7850112915039 8188.64697265625 68.79014587402344 6074.5673828125 68.79296875 4209.9970703125 68.80126953125 6588.96240234375 68.80660247802734 4552.36669921875 68.80972290039062 3313.1630859375 68.81758117675781 7551.3056640625 68.83478546142578 7348.5185546875 72.2698745727539 4151.041015625 76.74203491210938 3822.02197265625 78.31289672851562 3930.33251953125 81.02387237548828 3772.7353515625 85.36935424804688 13711.853515625 89.97050476074219 5447.7109375 90.4177017211914 3870.424560546875 91.43588256835938 3740.998291015625 91.44207000732422 7605.36669921875 91.45060729980469 5520.22021484375 91.4580307006836 10371.5283203125 91.46484375 10341.7958984375 91.47090148925781 9298.9150390625 91.484375 7068.490234375 91.49345397949219 11881.9619140625 91.5207290649414 4974.2578125 91.52631378173828 6727.6142578125 91.5308837890625 12378.732421875 91.54158020019531 10452.0185546875 91.56729888916016 7381.8505859375 91.57996368408203 6814.4326171875 91.593994140625 6052.24560546875 91.60408020019531 6567.37744140625 91.6224136352539 4359.80517578125 91.62944793701172 4347.072265625 92.72132873535156 4071.285888671875 113.24994659423828 3993.7314453125 125.55493927001953 4087.51953125 127.7358627319336 8252.859375 127.74549102783203 8092.82763671875 127.76203155517578 5079.46533203125 127.77791595458984 7141.69580078125 127.79600524902344 5752.73583984375 127.82620239257812 11207.3955078125 127.8484115600586 4921.671875 127.87389373779297 6347.6328125 127.91532897949219 6185.44775390625 127.9588623046875 4065.221435546875 134.98789978027344 6759.8701171875 135.08302307128906 5352.96337890625 145.35377502441406 3366.56640625 157.15187072753906 5320.8779296875 167.25962829589844 4864.51220703125 173.26197814941406 4033.919677734375 190.81919860839844 12320.009765625 190.84780883789062 6831.87158203125 190.87794494628906 5916.580078125 190.92344665527344 8892.7021484375 190.95205688476562 9897.3466796875 190.97348022460938 9157.0234375 191.0196990966797 4445.9775390625 191.04151916503906 11074.0166015625 191.1011505126953 6914.64111328125 191.1178436279297 7947.09228515625 191.17218017578125 4267.12646484375 191.1947784423828 5700.04736328125 191.26657104492188 5151.12353515625 191.97877502441406 6079.83056640625 199.5644073486328 8158.44873046875 200.45761108398438 8819.37109375 206.49459838867188 8251.4228515625 261.3429260253906 7029.78515625 269.36212158203125 3668.0126953125 270.7196350097656 11984.44921875 283.8625793457031 19181.61328125 309.8633728027344 4742.17333984375 315.3729553222656 3757.307373046875 315.3914489746094 4687.34375 315.5751647949219 7447.15966796875 318.6445007324219 4070.57177734375 332.31402587890625 5093.60009765625 341.34423828125 10207.9658203125 341.4775390625 25239.71875 349.04119873046875 6289.98828125 353.5911865234375 14726.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676138 PEPMASS=359.149109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676138 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676138 SCANS=1135 85.39089965820312 15464.93359375 87.74942779541016 3590.49365234375 88.70272827148438 5216.91796875 91.35760498046875 8327.3134765625 91.36166381835938 5635.84619140625 91.38240814208984 13821.4013671875 91.39147186279297 5909.6796875 91.39637756347656 7843.6416015625 91.4332275390625 8279.662109375 91.44036102294922 4625.7265625 91.45455169677734 10006.392578125 91.46125793457031 8096.68359375 91.46598052978516 5078.8486328125 91.47185516357422 6982.603515625 91.48257446289062 8192.2919921875 91.48939514160156 7108.99609375 91.49759674072266 5769.515625 91.51502227783203 4784.62255859375 91.52916717529297 7237.97412109375 91.5522232055664 5573.810546875 91.57592010498047 4810.28515625 91.57991790771484 4297.7548828125 95.18132781982422 4307.07568359375 97.21381378173828 3833.060546875 97.7167739868164 4117.6328125 100.31842803955078 3818.5869140625 127.62543487548828 8982.7841796875 127.68832397460938 3966.297119140625 127.71068572998047 10973.248046875 127.75865173339844 8646.2578125 127.76712799072266 4651.8095703125 127.77949523925781 5885.32568359375 127.8022689819336 5901.7998046875 127.84770202636719 3869.745849609375 127.87814331054688 3866.0732421875 134.13754272460938 4269.15478515625 136.1705780029297 4040.5751953125 143.23617553710938 3366.177978515625 143.24612426757812 3662.322021484375 145.49819946289062 3773.369384765625 148.00465393066406 4154.900390625 171.02915954589844 4342.62255859375 179.07110595703125 120626.7734375 190.631103515625 9272.111328125 190.64187622070312 10689.4892578125 190.70794677734375 7859.74609375 190.71742248535156 8268.1123046875 190.73599243164062 5273.0634765625 190.76736450195312 4895.384765625 190.77883911132812 7401.88818359375 190.7910919189453 8712.6787109375 190.83175659179688 11584.0703125 190.8812255859375 8927.7666015625 190.9220428466797 5850.42138671875 190.95144653320312 5198.81298828125 191.02870178222656 4608.09716796875 197.60256958007812 4159.28466796875 199.5786895751953 5477.0595703125 200.47467041015625 7532.3203125 206.497802734375 4916.400390625 227.9759979248047 3785.233642578125 229.6391143798828 3934.069580078125 247.9804229736328 3996.34423828125 270.75823974609375 5423.03466796875 270.7759094238281 4732.24853515625 281.68212890625 4457.64208984375 283.8630065917969 20862.6953125 286.4635009765625 3820.6298828125 302.2334289550781 3777.923583984375 315.1050720214844 4128.35595703125 315.26483154296875 6264.98681640625 315.4681091308594 5596.42578125 341.3487854003906 7741.294921875 341.5645751953125 26305.267578125 349.0323486328125 5560.62646484375 353.6458740234375 9290.8369140625 353.75042724609375 7322.951171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676139 PEPMASS=179.07135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676139 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676139 SCANS=1221 51.605224609375 2980.5595703125 53.98426818847656 3804.4052734375 54.10404586791992 4698.11865234375 54.10968017578125 7208.1201171875 54.1121711730957 10725.6875 54.11632537841797 13265.3642578125 54.1209831237793 13223.5908203125 54.123191833496094 19681.71484375 54.12827682495117 26309.98828125 54.131256103515625 14000.1357421875 54.134098052978516 27491.955078125 54.13987731933594 20342.673828125 54.14265441894531 20680.681640625 54.14546585083008 12505.9931640625 54.14833450317383 15021.86328125 54.15155029296875 12048.9736328125 54.154178619384766 22078.583984375 54.15687561035156 14240.962890625 54.160030364990234 13517.7568359375 54.16240692138672 14018.193359375 54.164825439453125 13368.515625 54.16730499267578 7478.423828125 54.16896438598633 6454.39697265625 54.171573638916016 13161.1328125 54.17515182495117 12086.76953125 54.18070983886719 12573.744140625 54.18376159667969 5906.3642578125 54.185245513916016 6486.68701171875 54.18796157836914 11382.0361328125 54.192047119140625 12106.51171875 54.19667053222656 10037.966796875 54.19973373413086 15274.6943359375 54.20231628417969 11026.8935546875 54.20833969116211 8754.5 54.21123504638672 13746.7783203125 54.21352767944336 8290.451171875 54.22008514404297 5390.810546875 54.222930908203125 6835.74462890625 54.22541046142578 4881.29833984375 54.228057861328125 4726.02197265625 54.231571197509766 7508.09423828125 54.2345085144043 6752.9443359375 54.240604400634766 4595.994140625 61.127540588378906 3496.689453125 63.08273696899414 3151.371826171875 63.75993728637695 3528.593505859375 65.24797058105469 4093.66455078125 65.25861358642578 4463.38134765625 65.80715942382812 3936.848876953125 65.95944213867188 3977.416748046875 69.5011215209961 5678.85302734375 69.51017761230469 6250.06982421875 69.51275634765625 8261.82421875 69.51953887939453 9805.0458984375 69.52387237548828 12516.46875 69.52854919433594 14360.4453125 69.53202056884766 10782.96484375 69.5365219116211 9142.134765625 69.5413818359375 13505.0751953125 69.54533386230469 8133.0576171875 69.5494155883789 4050.789306640625 69.55421447753906 7282.39990234375 69.55789947509766 15511.25390625 69.56565856933594 15250.0947265625 69.56956481933594 6625.97021484375 69.573486328125 5786.9970703125 69.57617950439453 6917.01318359375 69.58346557617188 8547.1123046875 69.58953857421875 5723.01611328125 69.59671020507812 7452.7509765625 69.6032943725586 7742.72802734375 69.6073989868164 7524.24755859375 69.61458587646484 8245.3916015625 69.6236343383789 6865.7275390625 69.63060760498047 6358.76220703125 69.64080810546875 4466.95654296875 69.64825439453125 4403.01953125 69.71642303466797 3938.437744140625 70.02127075195312 3973.62646484375 70.411376953125 3834.717529296875 76.44071197509766 3685.34814453125 78.91207122802734 3571.944580078125 85.338134765625 4619.55712890625 85.34613800048828 10149.5068359375 88.9241714477539 3998.007568359375 92.5365219116211 5298.05322265625 92.54425048828125 7174.53369140625 92.55274963378906 8310.890625 92.55998992919922 5762.955078125 92.56736755371094 12760.83203125 92.58016967773438 8365.5810546875 92.59198760986328 7290.990234375 92.60075378417969 6341.44921875 92.60657501220703 10108.4013671875 92.61827087402344 10323.765625 92.634521484375 5973.0546875 92.644775390625 5776.8662109375 92.65044403076172 5856.27197265625 92.66444396972656 8620.0732421875 92.676025390625 7033.3544921875 92.6922378540039 5515.58544921875 92.70220184326172 5850.96240234375 95.48113250732422 3687.845458984375 103.0555191040039 10196.8203125 119.05064392089844 27921.08203125 119.59912872314453 4565.677734375 120.2943115234375 4939.17919921875 124.20181274414062 4319.228515625 129.26458740234375 6018.0 129.27859497070312 8224.849609375 129.2889404296875 5863.09814453125 129.3055419921875 5668.556640625 129.3326873779297 8161.62548828125 129.34275817871094 7357.8896484375 129.3619842529297 7960.4560546875 129.3736114501953 4909.8544921875 129.39125061035156 4529.3251953125 129.4142608642578 5797.56298828125 129.43490600585938 4116.63232421875 129.48057556152344 4073.65478515625 129.8459014892578 4442.50634765625 131.0509033203125 5025.3505859375 133.06576538085938 18562.740234375 133.44195556640625 3774.721435546875 134.98789978027344 17963.962890625 135.0817413330078 239166.453125 138.15786743164062 5704.4443359375 152.1702423095703 4686.67236328125 153.26597595214844 3725.567138671875 164.0119171142578 5070.80810546875 172.56553649902344 3682.1484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676140 PEPMASS=359.149994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676140 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676140 SCANS=1218 85.32955932617188 4197.33447265625 85.34364318847656 12163.6728515625 85.35829162597656 4987.37744140625 90.7685775756836 3556.840087890625 92.32083892822266 4686.2041015625 92.5615234375 5141.9111328125 92.56758880615234 5847.80419921875 92.58049774169922 7842.0361328125 92.58757781982422 6613.30078125 92.59423065185547 9607.5673828125 92.60401153564453 10645.9462890625 92.61407470703125 8551.6787109375 92.63815307617188 7815.904296875 92.64774322509766 8239.8349609375 92.65447998046875 6211.0556640625 92.6671371459961 9524.1142578125 92.69290924072266 5214.51806640625 92.69804382324219 4918.26416015625 92.71798706054688 4065.62890625 92.7301254272461 3942.548828125 92.7342529296875 4233.32568359375 92.74247741699219 6265.775390625 92.76892852783203 5332.9189453125 98.53656005859375 3577.84326171875 104.2013168334961 3726.673095703125 112.68233489990234 3497.86669921875 116.47702026367188 3963.649169921875 122.36336517333984 4281.154296875 125.47428131103516 3536.86083984375 129.26824951171875 4484.7744140625 129.32289123535156 11069.6220703125 129.3332977294922 6510.49951171875 129.36636352539062 5740.18603515625 129.38955688476562 6509.8662109375 129.40614318847656 5658.69677734375 129.4239501953125 4763.81494140625 129.43731689453125 5828.6259765625 129.484130859375 6699.29638671875 129.52471923828125 4250.3671875 131.2642059326172 4376.8662109375 133.4349365234375 4446.17578125 154.24539184570312 4236.8994140625 156.07737731933594 4978.1640625 172.7464599609375 4159.94482421875 179.07131958007812 161708.796875 191.08981323242188 14652.625 191.1060791015625 17654.552734375 191.1192626953125 18297.767578125 191.13507080078125 12781.298828125 191.1573486328125 5149.64208984375 191.96646118164062 3772.815673828125 192.1643829345703 7589.88671875 193.14552307128906 3815.6376953125 193.16493225097656 9306.251953125 193.19378662109375 8031.115234375 193.2435760498047 8495.484375 193.27215576171875 3897.489501953125 193.28260803222656 4336.404296875 193.30604553222656 7072.154296875 193.33474731445312 5637.18212890625 193.3503875732422 5525.9111328125 193.37879943847656 9210.1064453125 193.39683532714844 4487.388671875 193.44764709472656 4732.9521484375 193.45765686035156 6237.1591796875 193.5347137451172 4796.6923828125 193.60411071777344 3726.410400390625 199.3762664794922 6377.5888671875 200.21743774414062 9035.083984375 205.78305053710938 3763.353515625 222.64306640625 3992.81005859375 222.6498260498047 3957.82275390625 255.26095581054688 3834.221923828125 261.08349609375 4292.10986328125 261.2044982910156 8248.5634765625 270.9842224121094 9727.3642578125 278.0953369140625 4556.267578125 281.88787841796875 3825.180908203125 283.86395263671875 17430.28515625 308.323486328125 4749.1435546875 319.3619079589844 3879.490966796875 319.4492492675781 10055.6806640625 319.62823486328125 5333.078125 319.8278503417969 4459.3115234375 341.1615905761719 9594.8173828125 341.3730163574219 25082.20703125 353.9424133300781 15039.677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676141 PEPMASS=179.071259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676141 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676141 SCANS=1216 54.1407585144043 6351.15185546875 54.14540481567383 5382.93505859375 54.148277282714844 10112.78125 54.15133285522461 12072.5869140625 54.15442657470703 5660.77880859375 54.15704345703125 11664.4794921875 54.16014862060547 20345.72265625 54.16204833984375 24330.509765625 54.16700744628906 9672.3251953125 54.17262268066406 13306.345703125 54.17588806152344 17060.5703125 54.17909240722656 12224.564453125 54.18449020385742 25682.216796875 54.18735122680664 30602.634765625 54.19132995605469 15700.689453125 54.193702697753906 11578.6337890625 54.19642639160156 15489.8203125 54.19966125488281 14551.5576171875 54.20471954345703 15138.7197265625 54.207557678222656 17409.552734375 54.21046447753906 11319.763671875 54.21388244628906 8231.97265625 54.216514587402344 11463.578125 54.222347259521484 5585.3671875 54.2249641418457 7845.810546875 54.227909088134766 12344.6474609375 54.23119354248047 8362.5830078125 54.23360061645508 6678.57470703125 54.236663818359375 7857.970703125 54.239524841308594 13750.8583984375 54.24270248413086 8824.841796875 54.24489212036133 7487.345703125 54.248504638671875 3349.499267578125 54.25089645385742 11296.57421875 54.25349426269531 7371.138671875 54.25642013549805 6677.3408203125 54.26011276245117 6364.82373046875 54.265323638916016 7098.25537109375 54.2679557800293 5008.50732421875 54.2741813659668 7170.4541015625 59.24522399902344 3675.766845703125 63.9934196472168 3639.468017578125 69.55965423583984 7795.65966796875 69.56366729736328 14514.091796875 69.56783294677734 11220.9990234375 69.58341217041016 9215.4443359375 69.5869369506836 5959.7568359375 69.5912857055664 7744.1162109375 69.59528350830078 16323.4443359375 69.60037231445312 18049.58203125 69.6051254272461 8747.8388671875 69.60863494873047 12135.1455078125 69.61266326904297 10311.8046875 69.61627197265625 5205.59912109375 69.61808013916016 4087.016357421875 69.62487030029297 11080.9384765625 69.6287841796875 7470.85009765625 69.63599395751953 4768.31201171875 69.64191436767578 8677.1083984375 69.6473388671875 4461.81982421875 69.65064239501953 5276.75439453125 69.65352630615234 5778.2080078125 69.65869140625 6906.3203125 69.66291809082031 4653.2822265625 69.66446685791016 4848.81982421875 69.67086791992188 4996.83935546875 69.67532348632812 7142.578125 69.69285583496094 3525.997314453125 69.69428253173828 3214.4462890625 70.96562957763672 5874.23193359375 71.11626434326172 4366.19873046875 73.65899658203125 4216.380859375 79.2621841430664 3667.619384765625 83.82532501220703 3386.3134765625 83.89292907714844 4124.75341796875 85.32833099365234 6620.8603515625 85.34149932861328 14719.1357421875 88.46346282958984 4944.43115234375 88.60839080810547 4409.91259765625 92.60543060302734 5929.8251953125 92.61284637451172 7946.8291015625 92.61829376220703 6960.900390625 92.63223266601562 4667.92041015625 92.63850402832031 6878.92822265625 92.64772033691406 8155.68701171875 92.65413665771484 7689.57958984375 92.66038513183594 4836.314453125 92.66802978515625 13026.34375 92.6733169555664 10766.9306640625 92.68024444580078 8037.5322265625 92.68583679199219 5463.857421875 92.69812774658203 7723.91357421875 92.70667266845703 6737.76611328125 92.71856689453125 6053.0224609375 92.73277282714844 6571.8583984375 92.74403381347656 7083.0244140625 92.7593765258789 5054.42041015625 92.77061462402344 5745.26806640625 92.79609680175781 6726.2255859375 103.05574798583984 20762.447265625 115.91381072998047 4518.12060546875 119.05052947998047 43944.60546875 119.51292419433594 4069.1005859375 120.0582275390625 5824.5693359375 129.33572387695312 6233.40087890625 129.34857177734375 5773.5615234375 129.3557891845703 5804.02734375 129.3817901611328 6345.564453125 129.3963165283203 8478.8681640625 129.426025390625 8744.763671875 129.436279296875 8899.90234375 129.44703674316406 5353.17138671875 129.4892120361328 6054.0390625 129.5000457763672 6484.7744140625 131.05001831054688 11029.2900390625 133.06613159179688 20081.109375 134.0374755859375 5473.373046875 134.98822021484375 14050.140625 135.0817108154297 409318.65625 140.9700927734375 4445.08447265625 151.5186309814453 4088.572509765625 151.5275421142578 3470.804443359375 151.7025604248047 4610.76513671875 158.58164978027344 5385.15380859375 161.0596160888672 4801.6728515625 165.77906799316406 3991.21923828125 166.11727905273438 4692.22314453125 173.39210510253906 5172.51318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676142 PEPMASS=359.149963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676142 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676142 SCANS=1217 85.33857727050781 11405.01171875 85.3535385131836 3589.5791015625 88.60794067382812 5660.091796875 92.59255981445312 5574.17529296875 92.60090637207031 6767.52490234375 92.60542297363281 3862.44140625 92.61705780029297 9495.4833984375 92.62265014648438 10095.498046875 92.62572479248047 9821.0908203125 92.63550567626953 8986.369140625 92.64152526855469 12553.197265625 92.65670776367188 10132.783203125 92.665283203125 8776.0419921875 92.68037414550781 4266.98095703125 92.69833374023438 4770.87939453125 92.70658874511719 7090.94921875 92.71825408935547 6466.2998046875 92.73407745361328 7402.255859375 92.7952651977539 3745.46826171875 94.8105697631836 3414.917724609375 99.67265319824219 3852.83984375 116.27359771728516 3721.48681640625 116.2978744506836 3827.061767578125 119.41483306884766 3779.994873046875 129.30218505859375 3947.903564453125 129.31851196289062 5342.6845703125 129.36361694335938 7742.884765625 129.37754821777344 7100.63134765625 129.40489196777344 9561.16796875 129.41964721679688 6740.67529296875 129.4503936767578 8855.14453125 129.4691619873047 5608.33740234375 129.50216674804688 4870.59033203125 129.5376739501953 5566.49755859375 132.81881713867188 4066.086181640625 148.7147216796875 3586.99853515625 173.3965301513672 4703.9501953125 179.07127380371094 148553.671875 179.99176025390625 5209.97265625 188.54197692871094 3999.605224609375 191.08624267578125 11543.150390625 191.10231018066406 16704.865234375 191.12124633789062 16967.05078125 193.19424438476562 6296.8388671875 193.22235107421875 8572.7958984375 193.24542236328125 11517.2373046875 193.27078247070312 8561.87109375 193.29588317871094 8522.7783203125 193.326416015625 8695.4609375 193.35592651367188 7648.98388671875 193.38742065429688 7769.87060546875 193.4000701904297 5385.28076171875 193.43423461914062 5933.2568359375 193.47018432617188 8878.130859375 199.36959838867188 5220.96484375 200.20562744140625 10040.28125 206.37278747558594 7025.9423828125 261.1886901855469 9160.05078125 270.97216796875 7274.44189453125 271.2695617675781 3895.384765625 273.6083068847656 4426.4951171875 279.2299499511719 5123.91650390625 283.8636169433594 20294.48828125 300.65863037109375 4478.794921875 319.4779357910156 3543.7724609375 319.5054016113281 4633.99658203125 319.572021484375 5760.087890625 319.6380920410156 6331.30859375 319.8102111816406 4856.146484375 319.9681701660156 5081.66064453125 336.5614013671875 4720.0205078125 341.3550720214844 30727.07421875 341.3997802734375 4225.5498046875 341.4659118652344 6584.11328125 353.9178161621094 9688.2998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676143 PEPMASS=179.071426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676143 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676143 SCANS=1225 54.17848205566406 5325.5087890625 54.181419372558594 11193.962890625 54.18407440185547 8698.9814453125 54.1877326965332 7515.30517578125 54.19008255004883 14027.5439453125 54.1933479309082 26317.5390625 54.19868850708008 12987.712890625 54.20056915283203 7076.10546875 54.20521545410156 25516.458984375 54.20995330810547 29003.734375 54.21418380737305 23957.5546875 54.21672058105469 9150.8330078125 54.21995544433594 10897.24609375 54.22270202636719 16830.53515625 54.22510528564453 15466.080078125 54.22801208496094 8225.5849609375 54.23707962036133 24311.4140625 54.24049758911133 9572.140625 54.244598388671875 7097.576171875 54.24641799926758 7872.72021484375 54.24881362915039 20748.099609375 54.251983642578125 7043.11279296875 54.253814697265625 5701.68798828125 54.25627136230469 8623.7607421875 54.26144027709961 11176.90625 54.26264572143555 11878.349609375 54.26799774169922 10547.0537109375 54.273685455322266 12728.0810546875 54.27698516845703 4849.2353515625 54.27952575683594 8615.16015625 54.28544616699219 11254.7880859375 54.29149627685547 5291.26123046875 54.29338073730469 4583.93896484375 54.29673385620117 10397.4462890625 54.30300521850586 3958.784912109375 54.309844970703125 5143.572265625 54.31458282470703 4454.3994140625 54.321346282958984 4416.4814453125 61.29774856567383 3912.902587890625 61.99604415893555 3286.259033203125 65.29663848876953 4048.322998046875 66.069580078125 3104.51708984375 69.58849334716797 7068.07666015625 69.60157012939453 8600.169921875 69.6052017211914 15503.6005859375 69.61332702636719 8339.9765625 69.61817169189453 7429.85107421875 69.62200927734375 16704.31640625 69.6268539428711 7580.27587890625 69.62959289550781 15603.6748046875 69.6355972290039 10132.3779296875 69.64142608642578 9715.7412109375 69.64421844482422 4772.67724609375 69.65719604492188 6876.02294921875 69.66321563720703 14786.708984375 69.67080688476562 7873.87744140625 69.68024444580078 9483.3701171875 69.68739318847656 5891.052734375 69.69078826904297 4486.7939453125 69.69474792480469 6499.9853515625 69.70274353027344 7414.16943359375 69.71124267578125 7473.29345703125 69.71912384033203 3555.435791015625 69.72865295410156 5759.171875 69.73237609863281 4140.34326171875 69.73615264892578 7285.9072265625 69.75313568115234 4630.16796875 69.77018737792969 3973.8720703125 82.77632141113281 3737.409423828125 85.32344055175781 6205.79248046875 85.32979583740234 12355.8408203125 85.37162017822266 3522.259765625 88.6026382446289 6369.61328125 89.24314880371094 3785.536865234375 92.66028594970703 6821.44384765625 92.6653060913086 6891.59326171875 92.6792221069336 4910.88623046875 92.6856918334961 12714.240234375 92.69164276123047 10054.3408203125 92.69813537597656 10672.208984375 92.706787109375 9583.345703125 92.7332534790039 6374.43798828125 92.74191284179688 7343.6904296875 92.74974822998047 9868.517578125 92.75723266601562 7005.4248046875 92.76498413085938 3982.5634765625 92.79054260253906 7144.52294921875 92.81343078613281 4011.538818359375 92.8420181274414 4705.4267578125 92.89236450195312 3942.700439453125 92.90054321289062 3917.358642578125 97.33383178710938 4576.26904296875 101.81822204589844 4037.004638671875 103.05524444580078 21799.689453125 112.42018127441406 4415.06396484375 112.43338775634766 4609.7294921875 119.05039978027344 48170.5234375 120.058349609375 10628.0947265625 121.00028228759766 4100.15087890625 129.40814208984375 4586.6904296875 129.44168090820312 5467.57080078125 129.45065307617188 9532.5361328125 129.4683380126953 8143.6328125 129.5150146484375 7967.62939453125 129.53683471679688 9828.5498046875 129.57113647460938 5315.921875 129.6134796142578 6484.88232421875 131.05029296875 15658.9384765625 133.06619262695312 28776.779296875 134.98760986328125 7047.05029296875 135.08169555664062 435231.75 148.1526336669922 4492.775390625 161.2615966796875 4927.54296875 161.61659240722656 3952.946533203125 167.158203125 5957.62646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676144 PEPMASS=359.149872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_4methoxyphenyl_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4methoxyphenyl_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=C(CCC(O)=O)C=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=24896724.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676144 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676144 SCANS=1226 85.3165283203125 5252.25732421875 85.32966613769531 11354.3408203125 92.66690063476562 4203.453125 92.67295837402344 9218.1572265625 92.6951904296875 12687.9609375 92.7001724243164 11239.4775390625 92.70844268798828 7628.99951171875 92.7168197631836 5484.4482421875 92.73412322998047 6652.1904296875 92.75153350830078 12729.83203125 92.75823211669922 6973.0947265625 92.76560974121094 3290.041015625 92.79080200195312 5178.15625 92.79930877685547 9083.6494140625 92.80644226074219 5053.5107421875 92.8316421508789 4941.95751953125 92.84259796142578 4631.90380859375 92.85051727294922 4909.0966796875 129.46510314941406 10493.5244140625 129.5068359375 7771.7900390625 129.5149688720703 4103.1044921875 129.52392578125 5623.6875 129.5482177734375 6818.75341796875 129.57337951660156 4513.490234375 129.58218383789062 5269.7978515625 129.6250457763672 5100.86865234375 179.07135009765625 162253.8125 191.0903778076172 14227.38671875 191.1046142578125 17433.08203125 191.116943359375 17278.19921875 191.13180541992188 15399.7646484375 191.1555938720703 6225.0205078125 191.1864471435547 6850.37744140625 192.18753051757812 6927.8447265625 193.38925170898438 10997.9404296875 193.44296264648438 3672.58447265625 193.46836853027344 13356.0673828125 193.4838409423828 9067.0576171875 193.5312042236328 10290.6474609375 193.54888916015625 6398.5126953125 193.59268188476562 5478.615234375 193.61135864257812 7337.0595703125 193.63551330566406 4582.5419921875 193.65525817871094 7459.41552734375 193.71121215820312 3715.864990234375 199.3538360595703 7248.27099609375 200.2003936767578 9909.7470703125 204.59249877929688 4147.71044921875 206.36557006835938 5862.013671875 233.2139129638672 4801.57763671875 241.4251708984375 3985.12841796875 261.1834411621094 7346.71337890625 271.0169982910156 5858.908203125 283.4749450683594 4239.00390625 283.76312255859375 4831.646484375 283.86383056640625 21641.4609375 319.63031005859375 5655.95458984375 319.7983093261719 8487.0439453125 341.0467529296875 5097.701171875 341.13519287109375 11140.98828125 341.1853332519531 6267.64453125 341.209228515625 8568.970703125 341.33074951171875 23830.44921875 341.37353515625 5779.25732421875 349.1778869628906 6666.14208984375 353.9896545410156 8224.73046875 354.03515625 4197.75 END IONS BEGIN IONS TITLE=CCMSLIB00006676145 PEPMASS=179.034744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxy_cinnamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C=CC(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+ INCHIAUX=MFFCZSWTQMCKFP-OWOJBTEDSA-N PUBMED=6443769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676145 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676145 SCANS=860 56.41414260864258 7858.8515625 56.417747497558594 5796.419921875 56.42666244506836 8795.6513671875 56.42969512939453 4401.86083984375 56.432743072509766 7319.08447265625 56.43888473510742 22171.46484375 56.44626235961914 17990.94140625 56.4506950378418 25314.728515625 56.455013275146484 11319.1240234375 56.459014892578125 21807.900390625 56.46149826049805 7244.861328125 56.467342376708984 14708.345703125 56.472415924072266 23135.16015625 56.475746154785156 19991.12890625 56.48283386230469 6851.51904296875 56.486576080322266 5793.83203125 56.49129104614258 11844.91015625 56.49626159667969 12824.8798828125 56.500186920166016 12174.9130859375 56.504066467285156 10618.4814453125 56.508522033691406 7442.62109375 56.512733459472656 11569.501953125 56.517234802246094 7630.65869140625 56.52030563354492 9379.177734375 56.525672912597656 5455.16259765625 56.52944564819336 7371.068359375 56.53255081176758 8472.51953125 56.53898239135742 5748.77392578125 56.54481887817383 5994.083984375 56.551300048828125 5185.96240234375 56.55704116821289 4757.81982421875 56.99875259399414 4033.832763671875 65.03982543945312 6629.56787109375 66.85240936279297 4148.74853515625 72.4725570678711 5196.48828125 72.47648620605469 5502.30810546875 72.4822006225586 4995.63232421875 72.48966979980469 11922.748046875 72.49859619140625 13784.521484375 72.50688171386719 14912.2109375 72.51107025146484 5511.1669921875 72.51637268066406 12749.693359375 72.51902770996094 13356.951171875 72.5310287475586 12316.0791015625 72.53645324707031 13200.810546875 72.5407485961914 5188.60693359375 72.54499053955078 8898.0595703125 72.55306243896484 7943.80712890625 72.56352996826172 6479.962890625 72.56684875488281 8127.78271484375 72.57149505615234 8102.4658203125 72.5791244506836 5209.97802734375 72.58369445800781 5724.90771484375 72.58975219726562 4873.1962890625 72.5968017578125 5529.6201171875 72.6011734008789 5618.958984375 84.42666625976562 3289.697021484375 84.46209716796875 3891.940185546875 85.16217803955078 3754.90771484375 85.16787719726562 13805.0732421875 85.17330932617188 5108.8671875 85.21500396728516 4204.60791015625 96.50241088867188 6060.5126953125 96.5165786743164 9810.3330078125 96.52654266357422 7425.99609375 96.5351791381836 8379.404296875 96.54641723632812 7805.20361328125 96.5481948852539 7830.9345703125 96.56198120117188 8658.3642578125 96.57169342041016 6215.82958984375 96.58195495605469 5250.35498046875 96.58710479736328 4438.2724609375 96.59232330322266 7802.57421875 96.59989166259766 6943.32275390625 96.62031555175781 9263.4306640625 96.6653823852539 5265.34912109375 99.82896423339844 3530.753173828125 100.49850463867188 3950.36376953125 104.56072235107422 4353.3583984375 107.05029296875 60477.85546875 109.02961730957031 9028.494140625 111.0452880859375 30181.123046875 125.02594757080078 4295.1806640625 129.4840850830078 3905.674072265625 131.25233459472656 4559.19677734375 134.7715301513672 5424.27197265625 134.79588317871094 6346.7607421875 134.81129455566406 7104.33935546875 134.84439086914062 9690.6708984375 134.8590087890625 6589.06640625 134.8712158203125 7303.60546875 134.888916015625 6268.92578125 134.91647338867188 8429.2900390625 134.96620178222656 5577.51708984375 135.04518127441406 211330.1875 137.02447509765625 81681.0625 151.03997802734375 26884.666015625 157.42120361328125 3656.508056640625 157.4291534423828 3848.50634765625 161.02532958984375 5620.5673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676146 PEPMASS=179.03476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxy_cinnamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C=CC(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+ INCHIAUX=MFFCZSWTQMCKFP-OWOJBTEDSA-N PUBMED=6443769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676146 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676146 SCANS=849 53.2896614074707 4121.80712890625 56.39239501953125 9412.79296875 56.394920349121094 9224.91015625 56.4066162109375 21661.802734375 56.4108772277832 8917.5146484375 56.41352844238281 5294.14892578125 56.415645599365234 16268.939453125 56.418365478515625 31995.427734375 56.42328643798828 19786.18359375 56.426116943359375 15621.173828125 56.43174362182617 16478.841796875 56.434478759765625 6406.32275390625 56.440120697021484 10365.71875 56.443580627441406 11486.80078125 56.447479248046875 17006.837890625 56.45344924926758 11664.8037109375 56.45677947998047 6352.021484375 56.460350036621094 10612.2705078125 56.46525573730469 11845.8203125 56.46686935424805 12096.6044921875 56.47035598754883 8711.6298828125 56.47673416137695 13778.296875 56.48006057739258 8481.2314453125 56.4858512878418 7692.30859375 56.488800048828125 12333.2578125 56.49531936645508 6391.27099609375 56.49803161621094 4788.203125 56.501220703125 9226.2314453125 56.512367248535156 6363.5693359375 56.51365661621094 6572.58251953125 56.52040481567383 3787.48388671875 56.523616790771484 4422.75537109375 56.526065826416016 3909.56494140625 59.03128433227539 3396.008544921875 61.99043273925781 3779.2158203125 62.495933532714844 4434.69189453125 65.04000854492188 6114.24658203125 65.18213653564453 3975.51708984375 69.78789520263672 4332.98095703125 72.43962097167969 3171.5068359375 72.44324493408203 9519.4072265625 72.44668579101562 13104.564453125 72.45195007324219 5590.7236328125 72.4626235961914 16140.2265625 72.46543884277344 14166.650390625 72.4701919555664 9905.0234375 72.47584533691406 9407.0390625 72.48094940185547 7610.02294921875 72.4883041381836 5627.51416015625 72.4942855834961 6351.3994140625 72.5008773803711 15380.84375 72.50491333007812 11198.8232421875 72.51280212402344 8010.52099609375 72.51889038085938 8357.1650390625 72.53372192382812 11014.4990234375 72.53946685791016 6318.70458984375 72.55194854736328 4484.82568359375 72.55693054199219 5306.12353515625 72.56163024902344 4682.46875 72.5647201538086 6283.31640625 72.575439453125 3730.488037109375 72.58683013916016 4590.744140625 74.41949462890625 3919.923095703125 75.68290710449219 3918.069091796875 85.16919708251953 6735.31298828125 85.17530059814453 11394.5927734375 85.18816375732422 7078.26171875 91.40410614013672 4078.872802734375 93.03498077392578 6991.322265625 96.44442749023438 8029.27490234375 96.4662094116211 4897.81591796875 96.47293090820312 17230.9609375 96.48436737060547 6044.744140625 96.4867935180664 5981.97119140625 96.5156478881836 7205.00146484375 96.52715301513672 11737.2353515625 96.54855346679688 5972.21337890625 96.55591583251953 5771.25341796875 96.57656860351562 5973.150390625 96.60311126708984 7238.80859375 107.05018615722656 46642.67578125 109.02949523925781 9261.650390625 111.04548645019531 27573.9140625 113.46695709228516 3723.58349609375 116.6853256225586 4049.267333984375 123.04549407958984 5985.87939453125 134.7345733642578 9388.8193359375 134.7510986328125 5040.35791015625 134.77772521972656 5356.373046875 134.7862091064453 5254.95556640625 134.79461669921875 5694.03125 134.823486328125 6310.80078125 134.83309936523438 5758.84423828125 134.8460235595703 4010.4267578125 134.85589599609375 5589.298828125 134.901611328125 3875.469970703125 135.04502868652344 235712.640625 137.02444458007812 92371.484375 138.3388671875 4158.6865234375 139.5193328857422 3785.0830078125 151.0401611328125 23448.87890625 155.53733825683594 4757.171875 161.02369689941406 8480.392578125 166.70486450195312 3851.498779296875 166.7705078125 6172.9091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676147 PEPMASS=179.03508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxy_cinnamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C=CC(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+ INCHIAUX=MFFCZSWTQMCKFP-OWOJBTEDSA-N PUBMED=6443769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676147 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676147 SCANS=688 51.46025085449219 4465.67333984375 54.61541748046875 4344.9951171875 54.61860275268555 7568.2900390625 54.62393569946289 9142.4287109375 54.627838134765625 14033.6552734375 54.630516052246094 23489.115234375 54.633174896240234 13216.91015625 54.635868072509766 16473.4375 54.64217758178711 27373.162109375 54.647335052490234 22866.912109375 54.65120315551758 18115.658203125 54.65385437011719 13463.0400390625 54.658348083496094 17207.25390625 54.6611328125 28591.009765625 54.664573669433594 19273.9140625 54.67139434814453 8820.86328125 54.67457962036133 5551.0166015625 54.677276611328125 16823.095703125 54.68498611450195 16946.962890625 54.689212799072266 16130.44921875 54.69326400756836 9599.6689453125 54.69635009765625 12860.353515625 54.7008056640625 11116.5498046875 54.70480728149414 8218.2294921875 54.70736312866211 12245.3623046875 54.70984649658203 8911.15234375 54.712554931640625 4672.61474609375 54.71643829345703 12825.453125 54.71916198730469 10328.5244140625 54.72156524658203 6659.7392578125 54.728179931640625 8438.625 54.73087692260742 5979.69384765625 54.73955154418945 5656.53857421875 57.15966796875 4082.342529296875 58.481361389160156 3580.763671875 62.877960205078125 4062.51953125 67.22663879394531 3910.3095703125 70.15830993652344 5294.7216796875 70.1639633178711 8166.369140625 70.16777801513672 9054.9072265625 70.17573547363281 7559.185546875 70.18437957763672 19418.08203125 70.18872833251953 6968.9033203125 70.19393157958984 8763.423828125 70.1976547241211 8787.96484375 70.20147705078125 13690.3681640625 70.205078125 11685.7373046875 70.20901489257812 10803.931640625 70.21393585205078 7526.45751953125 70.22021484375 5618.73095703125 70.22683715820312 7037.71435546875 70.23206329345703 10771.3310546875 70.2386703491211 9452.9287109375 70.24445343017578 7682.76513671875 70.24983215332031 5550.41455078125 70.25192260742188 5368.107421875 70.25541687011719 9704.66015625 70.26126098632812 4940.1044921875 70.26868438720703 6730.65771484375 70.27228546142578 6742.3896484375 70.2860336303711 6299.7099609375 70.2893295288086 5885.16015625 70.30414581298828 3480.268310546875 77.52590942382812 3793.466796875 79.9406509399414 4323.650390625 81.2118911743164 3521.41552734375 85.30259704589844 13968.8984375 91.05558013916016 27921.4140625 93.03492736816406 12591.3759765625 93.40267181396484 4956.51953125 93.4356689453125 15008.8046875 93.44171905517578 5157.39501953125 93.45384979248047 6757.28369140625 93.46098327636719 11263.1513671875 93.46714782714844 7739.2705078125 93.48045349121094 8137.9169921875 93.49037170410156 7425.4404296875 93.50121307373047 5284.96875 93.50801086425781 6126.4765625 93.51931762695312 5496.146484375 93.52763366699219 6091.525390625 93.55506134033203 4465.35107421875 93.56465148925781 5409.68359375 93.61775207519531 4644.43994140625 130.45896911621094 5092.9150390625 130.4901123046875 9746.662109375 130.50022888183594 7887.71435546875 130.52093505859375 4817.40625 130.53228759765625 10978.99609375 130.5653076171875 9585.298828125 130.57644653320312 4295.37841796875 130.58712768554688 10034.052734375 130.63067626953125 6514.64111328125 131.17404174804688 5841.6181640625 134.9883575439453 6259.2021484375 135.045166015625 79652.96875 137.02505493164062 16309.8359375 140.7402801513672 3951.17724609375 161.45169067382812 4711.498046875 173.47911071777344 5018.6064453125 178.62338256835938 3716.422119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676148 PEPMASS=179.034973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxy_cinnamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C=CC(=O)O INCHI=InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+ INCHIAUX=MFFCZSWTQMCKFP-OWOJBTEDSA-N PUBMED=6443769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676148 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676148 SCANS=699 54.49872970581055 10493.1826171875 54.501502990722656 11548.517578125 54.504425048828125 6676.25537109375 54.506134033203125 5677.9931640625 54.51124954223633 20353.7578125 54.51334762573242 20950.044921875 54.519134521484375 13763.900390625 54.523799896240234 19062.810546875 54.525901794433594 20577.607421875 54.531532287597656 25498.650390625 54.535369873046875 15082.03125 54.53842544555664 11211.9580078125 54.54389953613281 23570.861328125 54.54667663574219 17383.1953125 54.548641204833984 7169.73095703125 54.55587387084961 18092.73046875 54.56174850463867 16381.5634765625 54.56745910644531 15796.2216796875 54.570186614990234 11003.529296875 54.5733757019043 9138.2841796875 54.576194763183594 7939.76953125 54.578426361083984 10729.0224609375 54.58257293701172 10182.125 54.587398529052734 5890.84619140625 54.589637756347656 7703.798828125 54.59471130371094 13137.49609375 54.59855270385742 5774.755859375 54.606388092041016 14840.9794921875 54.61055374145508 5074.15185546875 54.616050720214844 5416.35595703125 54.61814880371094 8859.591796875 54.62791061401367 5527.9794921875 54.6295166015625 5706.56591796875 54.64212417602539 4767.60986328125 56.6331787109375 3848.188720703125 69.76895141601562 3446.004638671875 70.01419067382812 8887.3671875 70.02478790283203 6400.31298828125 70.03105163574219 14252.9765625 70.03511047363281 12357.7314453125 70.03976440429688 8008.60693359375 70.04273986816406 13378.8427734375 70.04571533203125 8474.177734375 70.05419921875 9575.037109375 70.05754089355469 11145.4716796875 70.06159210205078 8144.82861328125 70.07073211669922 11061.2080078125 70.07609558105469 11443.9921875 70.08326721191406 9466.75 70.09351348876953 8934.7744140625 70.10014343261719 5750.017578125 70.10736083984375 5892.640625 70.11150360107422 9057.498046875 70.12480926513672 6717.53759765625 70.1288070678711 6117.37890625 70.13166046142578 3977.0556640625 70.1416015625 4280.2001953125 70.14704895019531 5426.4677734375 70.19921875 3632.810302734375 76.01130676269531 3424.97412109375 76.96692657470703 4692.93896484375 81.50457000732422 3628.24560546875 85.30097961425781 11860.0517578125 87.05303955078125 3553.0224609375 88.53987884521484 4147.005859375 89.14642333984375 4700.4970703125 91.05552673339844 18796.8515625 93.20677947998047 6161.8330078125 93.21464538574219 7728.84228515625 93.23509216308594 11015.0791015625 93.2472915649414 11153.498046875 93.25851440429688 6052.36083984375 93.26298522949219 4667.4228515625 93.27159881591797 4781.1259765625 93.2750473022461 5169.05810546875 93.2890625 8408.53515625 93.29914093017578 8111.35546875 93.31576538085938 8225.392578125 93.32693481445312 5532.68701171875 93.33161926269531 3881.210205078125 93.33663177490234 6757.01416015625 93.3652114868164 4493.77392578125 93.37300109863281 5781.2041015625 93.39913177490234 3815.89404296875 101.81816864013672 3927.477294921875 112.37564086914062 4143.396484375 127.66019439697266 4079.43603515625 130.20606994628906 5647.7783203125 130.22019958496094 8237.78515625 130.23568725585938 7421.6455078125 130.28123474121094 7866.845703125 130.29739379882812 5130.640625 134.98866271972656 5063.26318359375 135.0452117919922 52727.14453125 137.02467346191406 28483.794921875 142.67083740234375 4262.2646484375 151.039794921875 10069.8671875 165.71188354492188 4300.31884765625 167.06382751464844 4905.12109375 174.29592895507812 4609.82421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676149 PEPMASS=181.050522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676149 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676149 SCANS=653 55.02678680419922 7422.375 56.396278381347656 21368.54296875 56.4002685546875 17125.337890625 56.40475082397461 21610.5078125 56.40910720825195 48531.15234375 56.412437438964844 45675.578125 56.418975830078125 14953.0458984375 56.42360305786133 45055.5546875 56.42817687988281 29301.5625 56.429664611816406 23525.498046875 56.432640075683594 32204.60546875 56.43645095825195 35996.59765625 56.440181732177734 42726.296875 56.443572998046875 31099.875 56.45083236694336 21936.6875 56.4542121887207 17510.828125 56.45710372924805 10007.9482421875 56.45962142944336 14137.0732421875 56.46220016479492 25808.638671875 56.46720504760742 26136.630859375 56.46917724609375 21196.197265625 56.47349166870117 20430.53125 56.47941970825195 25793.421875 56.485530853271484 17276.291015625 56.491207122802734 14060.990234375 56.49775695800781 15804.7138671875 56.50352096557617 12561.17578125 56.51005172729492 13234.26953125 56.51589584350586 7773.02099609375 56.78068161010742 6922.3125 72.44955444335938 21597.6640625 72.455078125 29556.837890625 72.4703598022461 26554.4609375 72.47260284423828 24103.3828125 72.48426055908203 25627.666015625 72.48961639404297 23176.375 72.49414825439453 34022.1015625 72.5064468383789 7223.38427734375 72.50897216796875 14070.837890625 72.51557922363281 18874.3984375 72.51903533935547 11159.2998046875 72.52589416503906 17951.62109375 72.52948760986328 13178.015625 72.53372955322266 14295.0234375 72.53729248046875 12508.294921875 72.54161071777344 8646.3935546875 72.55561065673828 10412.134765625 72.55960083007812 10271.4443359375 72.563232421875 12150.0166015625 77.68588256835938 8035.7626953125 85.15717315673828 25053.158203125 86.7895278930664 7908.2880859375 87.4845199584961 8015.263671875 87.69068908691406 7822.85205078125 89.4239273071289 7322.47509765625 95.05023956298828 40930.14453125 96.44856262207031 8979.1669921875 96.45703887939453 17399.36328125 96.46682739257812 12471.1259765625 96.48313903808594 19224.6171875 96.5003433227539 18421.826171875 96.50849914550781 17611.134765625 96.51535034179688 14588.1591796875 96.5488510131836 14298.927734375 96.5572509765625 13816.6064453125 96.57019805908203 10163.013671875 96.58158874511719 9687.3740234375 96.60936737060547 9943.39453125 100.49933624267578 7485.265625 107.9281234741211 7083.611328125 108.81455993652344 8089.169921875 109.3597412109375 8057.75927734375 119.05043029785156 89802.296875 131.27178955078125 12459.3544921875 134.7077178955078 15572.4921875 134.7181854248047 10947.0048828125 134.7264862060547 10466.4833984375 134.75157165527344 15277.6005859375 134.7662811279297 18062.53515625 134.78030395507812 16203.5859375 134.8095703125 9952.77734375 134.82522583007812 18628.484375 134.87115478515625 8606.423828125 134.90480041503906 8782.8212890625 135.04580688476562 70906.203125 136.590087890625 13063.6767578125 136.59727478027344 26846.353515625 136.66171264648438 15124.482421875 136.7301788330078 11795.486328125 136.7342529296875 19497.572265625 136.7400360107422 10893.6494140625 136.74392700195312 18513.94140625 136.7635955810547 15341.50390625 136.7681884765625 20025.1875 136.7783660888672 14884.9111328125 136.7826690673828 20328.39453125 136.7928009033203 16251.626953125 136.7971954345703 21561.275390625 136.80255126953125 17507.859375 136.80679321289062 25258.294921875 136.81253051757812 15009.2958984375 136.81646728515625 24851.2890625 136.82664489746094 19158.15625 136.83108520507812 25219.802734375 136.83624267578125 21273.69140625 136.8410186767578 20258.595703125 136.84568786621094 25825.791015625 136.85060119628906 27487.025390625 136.855224609375 29309.275390625 136.86097717285156 19562.791015625 136.86488342285156 32073.34765625 136.8753204345703 23706.662109375 136.87942504882812 32932.46875 136.88441467285156 33832.30078125 136.88951110839844 31846.576171875 136.8944091796875 25687.462890625 136.8988037109375 38364.63671875 136.90391540527344 36270.12890625 136.90846252441406 41357.38671875 136.91432189941406 24088.595703125 136.9183807373047 35769.9296875 136.92306518554688 45030.77734375 136.92800903320312 43790.66015625 136.9332733154297 36880.40625 136.93756103515625 56079.7890625 136.94281005859375 38865.30859375 136.94728088378906 50872.8125 136.95252990722656 43320.78125 136.95706176757812 55925.98828125 136.96192932128906 55681.63671875 136.9669952392578 54387.92578125 136.9715576171875 69003.890625 136.97665405273438 57308.9609375 136.98133850097656 70940.578125 136.98614501953125 78660.71875 136.99114990234375 71364.25 136.99594116210938 81591.578125 137.0006561279297 97769.5 137.00563049316406 99458.15625 137.0106964111328 94868.9140625 137.01504516601562 140897.609375 137.02047729492188 109413.1484375 137.02487182617188 146863.484375 137.0300750732422 142491.625 137.03465270996094 183762.203125 137.03948974609375 194316.609375 137.04417419433594 173041.296875 137.06082153320312 27975008.0 137.07858276367188 176040.34375 137.0830841064453 177900.625 137.08811950683594 155560.171875 137.0926971435547 170901.078125 137.0978240966797 134608.484375 137.10238647460938 144040.296875 137.10772705078125 98424.6953125 137.11215209960938 112221.2421875 137.11703491210938 102857.2109375 137.12216186523438 79272.5390625 137.12677001953125 84881.4765625 137.13160705566406 82746.8671875 137.13661193847656 69876.0703125 137.14144897460938 65459.2890625 137.14613342285156 71614.09375 137.15126037597656 58635.19140625 137.15586853027344 59626.125 137.16082763671875 55206.703125 137.1656494140625 53461.70703125 137.17054748535156 49403.43359375 137.17550659179688 46070.828125 137.1800537109375 53751.6484375 137.1852569580078 40977.27734375 137.18988037109375 42916.12109375 137.1949462890625 36065.2421875 137.19973754882812 37082.6875 137.20486450195312 33659.2734375 137.20907592773438 52848.73828125 137.21456909179688 28169.0859375 137.21905517578125 33398.62109375 137.22418212890625 29374.51171875 137.22860717773438 38249.07421875 137.2337646484375 30010.4921875 137.23861694335938 28526.283203125 137.2433319091797 30329.57421875 137.2484588623047 25960.3203125 137.25299072265625 33597.34765625 137.2586212158203 20085.59375 137.2625732421875 33152.62890625 137.27288818359375 20851.443359375 137.27719116210938 28079.94140625 137.28245544433594 21295.94921875 137.28713989257812 23333.287109375 137.2920379638672 22550.802734375 137.2968292236328 23331.193359375 137.31155395507812 20030.6015625 137.31619262695312 22041.58203125 137.33143615722656 15006.25 137.33555603027344 23354.69140625 137.3462371826172 13508.9736328125 137.3501739501953 20237.00390625 137.36085510253906 12508.0068359375 137.36471557617188 19239.5078125 137.38943481445312 15221.26953125 137.39401245117188 21090.54296875 137.39988708496094 9307.0263671875 137.4037628173828 17245.876953125 137.41409301757812 11044.4423828125 137.4182891845703 17001.84765625 137.52610778808594 30367.84765625 137.5344696044922 10148.537109375 144.16287231445312 7339.7216796875 163.04002380371094 317959.65625 166.7594451904297 14645.001953125 173.6068572998047 12396.4404296875 181.05047607421875 619087.25 192.3614044189453 17198.333984375 194.912109375 8302.5556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676150 PEPMASS=363.108398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676150 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676150 SCANS=652 85.15437316894531 88666.5234375 85.17009735107422 50294.50390625 87.54988861083984 38239.21875 92.34004974365234 42760.66015625 95.0509033203125 66057.9453125 96.43290710449219 49201.3203125 96.4583511352539 122014.0234375 96.46405029296875 41913.7265625 96.47050476074219 89882.2734375 96.48480224609375 96423.984375 96.49613189697266 109258.375 96.50849914550781 109389.5859375 96.5286636352539 70114.90625 96.53227996826172 56669.609375 96.5494613647461 71463.765625 96.55741882324219 51965.52734375 96.58573913574219 63275.359375 96.60628509521484 37427.80078125 96.61317443847656 67118.9921875 96.80951690673828 37004.5 100.923583984375 47050.19921875 100.96612548828125 45347.3984375 101.4925765991211 41875.65234375 111.49642944335938 39221.12890625 119.05058288574219 56351.3671875 120.32978057861328 39268.63671875 122.0380859375 117834.1328125 124.26898193359375 41241.98046875 131.2510223388672 43469.15625 131.25823974609375 51528.65625 134.71234130859375 91145.3515625 134.72134399414062 95081.765625 134.7561492919922 60355.34765625 134.76406860351562 82732.46875 134.77395629882812 67153.28125 134.78195190429688 53173.37109375 134.7931671142578 39486.16796875 134.816162109375 69935.0859375 134.83154296875 67711.640625 134.87530517578125 54987.1953125 134.9222869873047 49250.265625 135.04507446289062 142347.1875 137.0154571533203 66976.421875 137.02001953125 103034.4375 137.03445434570312 154171.75 137.0608673095703 20566090.0 137.0780029296875 114623.8125 137.08848571777344 86016.875 137.0926055908203 120602.8359375 137.8065185546875 45238.68359375 143.2331085205078 35955.1796875 147.81210327148438 41484.5 163.0399169921875 109235.3046875 166.7484893798828 69731.3515625 180.9363555908203 138295.90625 180.9435577392578 167654.0625 180.95062255859375 149370.890625 180.96572875976562 193825.90625 180.9727020263672 170323.515625 180.98779296875 246187.734375 180.99501037597656 265959.5 181.002197265625 229309.515625 181.00991821289062 389156.59375 181.0169677734375 333339.0 181.02435302734375 244338.265625 181.0329132080078 170296.734375 181.05044555664062 51181356.0 181.07565307617188 311990.21875 181.08343505859375 356604.90625 181.09043884277344 249396.03125 181.09820556640625 349186.0 181.10537719726562 256125.78125 181.11280822753906 231780.515625 181.1199951171875 212926.625 181.1277618408203 213318.15625 181.13478088378906 164713.59375 181.17208862304688 142107.546875 181.17869567871094 96241.265625 181.1942138671875 125785.234375 181.20040893554688 59370.7109375 186.5596160888672 37358.5546875 192.329345703125 53058.79296875 192.3396759033203 46343.51953125 192.36021423339844 45012.51953125 198.6874237060547 67491.4921875 199.46347045898438 97660.5390625 201.21051025390625 48195.4765625 201.2297821044922 89057.828125 201.26669311523438 48847.3359375 201.30548095703125 130027.703125 201.35494995117188 77738.296875 201.40869140625 82528.234375 201.48960876464844 87022.515625 201.5703887939453 41354.4765625 205.8600616455078 60574.0234375 214.304931640625 42671.73828125 219.69110107421875 44032.80859375 240.26165771484375 53540.86328125 250.07171630859375 39296.44140625 253.3870849609375 41019.73828125 260.54229736328125 68623.7578125 281.2294616699219 48286.42578125 283.8633117675781 153404.609375 332.6286926269531 41891.7734375 332.74652099609375 64516.953125 332.88238525390625 63262.515625 332.9730529785156 38933.4375 337.1663513183594 46400.91015625 340.3014221191406 83071.2109375 340.3799743652344 46054.59375 340.5242614746094 42940.6171875 340.6314697265625 250704.515625 340.662353515625 37569.1171875 340.73095703125 58526.9765625 348.18310546875 42282.8671875 354.25927734375 109041.90625 371.6641540527344 37139.1171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676151 PEPMASS=385.090332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676151 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676151 SCANS=661 96.4681625366211 10230.1591796875 96.47396087646484 12588.7998046875 96.48664093017578 9159.009765625 96.49723815917969 6423.9501953125 96.50181579589844 7130.93408203125 96.51310729980469 4884.39013671875 96.52108764648438 7123.61767578125 96.53169250488281 6357.33447265625 96.54165649414062 5301.7734375 96.55667877197266 6931.71630859375 96.5698013305664 6413.75927734375 96.58515930175781 5608.33544921875 96.59809112548828 7870.779296875 96.61152648925781 4883.83251953125 99.9979248046875 3886.98828125 100.0478515625 3520.615966796875 104.02552795410156 3771.23388671875 120.2539291381836 3773.022216796875 121.30503845214844 4288.14794921875 128.16751098632812 3894.709228515625 134.7346954345703 6358.84765625 134.7414093017578 6593.0634765625 134.75401306152344 6913.8828125 134.7734375 8462.876953125 134.7845458984375 5410.9501953125 134.8096160888672 7603.162109375 134.8323516845703 5501.65576171875 134.84774780273438 5352.07177734375 134.87062072753906 3993.696044921875 134.88047790527344 3749.532958984375 137.05348205566406 9190.3291015625 138.05191040039062 4609.16748046875 154.9395751953125 4221.3984375 166.75474548339844 6319.02294921875 173.84356689453125 3786.203125 185.02145385742188 52926.83984375 198.6863555908203 8417.78125 199.46334838867188 11255.322265625 201.2589874267578 11121.5302734375 201.33978271484375 9498.072265625 201.3611297607422 6654.341796875 201.3802032470703 9572.439453125 201.4308319091797 10835.677734375 201.46072387695312 5639.5517578125 201.5135955810547 8842.1591796875 201.53961181640625 3932.71875 201.5968017578125 4060.53466796875 203.03216552734375 982301.3125 205.868408203125 4961.623046875 242.89125061035156 4452.6689453125 242.91485595703125 3967.6669921875 260.5507507324219 6632.39697265625 260.60723876953125 4659.11181640625 271.234619140625 7350.79248046875 279.4645080566406 4206.6201171875 279.9820556640625 4580.12109375 283.8621826171875 12225.1328125 294.8265686035156 3955.18115234375 320.5190124511719 3787.542724609375 332.67724609375 5538.8046875 332.8079528808594 6017.3466796875 333.1719665527344 5099.19091796875 340.31463623046875 10523.412109375 340.6053466796875 26704.966796875 340.65203857421875 5794.9931640625 354.263427734375 12278.384765625 361.3392333984375 4316.78955078125 387.7410888671875 4064.8037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676152 PEPMASS=181.050385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676152 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676152 SCANS=678 56.40180587768555 10865.9716796875 56.40419387817383 12397.9052734375 56.40704345703125 5070.431640625 56.40789794921875 4623.9140625 56.41619873046875 28094.947265625 56.418968200683594 16404.103515625 56.424346923828125 7953.97412109375 56.428714752197266 25498.294921875 56.434085845947266 17431.55078125 56.43896484375 15293.4169921875 56.44428634643555 4927.58837890625 56.44903564453125 20153.873046875 56.45147705078125 5343.76708984375 56.45451736450195 9390.2451171875 56.45616912841797 10989.564453125 56.46027755737305 18649.359375 56.46278762817383 24256.173828125 56.46956253051758 13540.0693359375 56.47715377807617 15641.19921875 56.481910705566406 13651.771484375 56.48997116088867 15112.2275390625 56.496280670166016 7939.408203125 56.50009536743164 5949.16455078125 56.50263595581055 13693.7294921875 56.50836181640625 5475.36865234375 56.51511001586914 12842.5341796875 56.51755142211914 7407.19189453125 56.52019119262695 7653.76025390625 56.52433395385742 4772.03271484375 56.5276985168457 8828.83984375 56.530513763427734 5874.52490234375 56.53522872924805 3985.53173828125 56.536834716796875 4685.0869140625 56.55556869506836 4465.80908203125 57.03439712524414 5020.85595703125 58.63691329956055 4868.55126953125 60.07095718383789 5740.2724609375 61.33235549926758 4233.07763671875 67.3091812133789 4188.6083984375 67.8144760131836 6151.5185546875 68.11245727539062 4114.544921875 68.12975311279297 4056.956787109375 72.45710754394531 9963.5146484375 72.45975494384766 11263.37109375 72.47633361816406 20137.001953125 72.48164367675781 8977.2587890625 72.4864501953125 6249.65771484375 72.49101257324219 9712.92578125 72.50015258789062 12230.24609375 72.50738525390625 4992.6630859375 72.5115737915039 9211.4287109375 72.51701354980469 9447.708984375 72.51913452148438 11142.44921875 72.52178192138672 8167.0 72.52693176269531 11562.345703125 72.53190612792969 18206.240234375 72.54527282714844 10039.8837890625 72.54993438720703 9718.298828125 72.56504821777344 7499.31640625 72.58296203613281 8186.63427734375 72.60115814208984 5968.39794921875 73.79944610595703 4234.1240234375 85.14794921875 3878.276611328125 85.15655517578125 10485.5869140625 85.1610107421875 7610.36328125 85.1680679321289 5975.2080078125 85.77781677246094 4422.43896484375 87.5048828125 4854.8779296875 90.55565643310547 3754.139892578125 91.69402313232422 4379.80908203125 95.05054473876953 44083.7734375 96.46025848388672 5245.74755859375 96.46365356445312 5361.1650390625 96.48953247070312 14164.015625 96.51399230957031 6602.7724609375 96.53803253173828 7591.33544921875 96.54708099365234 8869.6005859375 96.55874633789062 8293.18359375 96.5628433227539 6559.82958984375 96.56949615478516 6693.55029296875 96.58325958251953 6597.91455078125 96.59574127197266 8640.4453125 96.6224365234375 5739.59765625 97.80245971679688 4421.02783203125 102.72550964355469 4669.2041015625 114.31173706054688 4378.2109375 119.05052185058594 59991.46484375 119.5738525390625 5085.7275390625 131.27145385742188 8142.0166015625 134.75392150878906 8993.3896484375 134.76205444335938 7451.67236328125 134.8050994873047 5630.0654296875 134.8267822265625 6318.88623046875 134.84304809570312 5384.07080078125 134.853271484375 7793.56005859375 134.85679626464844 7997.21142578125 134.8631134033203 8098.31787109375 134.8880157470703 6922.7373046875 134.9380340576172 7964.76953125 135.04600524902344 46298.59375 135.8357696533203 4713.72705078125 135.83950805664062 4139.06982421875 136.5904083251953 5919.00244140625 136.59823608398438 20293.958984375 136.6188507080078 6914.41552734375 136.6231689453125 7803.42578125 136.6960906982422 9155.9638671875 136.70045471191406 11097.7158203125 136.71539306640625 8684.01171875 136.71981811523438 13225.296875 136.74452209472656 9103.5 136.748779296875 13785.958984375 136.75425720214844 9596.3544921875 136.75843811035156 13324.015625 136.76397705078125 9404.201171875 136.7681427001953 14325.861328125 136.78799438476562 10948.2626953125 136.79237365722656 15065.6025390625 136.81219482421875 12263.720703125 136.81649780273438 18127.2890625 136.82191467285156 13571.4052734375 136.826416015625 14766.03515625 136.83103942871094 17172.01171875 136.83631896972656 14535.572265625 136.84072875976562 18932.3359375 136.84593200683594 15038.3388671875 136.85055541992188 18327.921875 136.85537719726562 19447.814453125 136.8608856201172 14356.40234375 136.86483764648438 25034.29296875 136.87034606933594 14431.6640625 136.87461853027344 22721.310546875 136.8798065185547 17987.095703125 136.88438415527344 20473.310546875 136.88975524902344 18004.955078125 136.89389038085938 28635.921875 136.904296875 17743.259765625 136.9086456298828 24411.169921875 136.91336059570312 30186.259765625 136.91876220703125 21313.31640625 136.92311096191406 31247.072265625 136.92796325683594 30740.6484375 136.9329376220703 28561.58203125 136.93780517578125 27306.533203125 136.94273376464844 29285.302734375 136.94735717773438 35583.828125 136.95225524902344 36533.2890625 136.9572296142578 37006.59375 136.96180725097656 41916.421875 136.96685791015625 38863.2421875 136.9717254638672 39860.546875 136.97645568847656 45055.1640625 136.98155212402344 43451.01953125 136.9860076904297 56860.78515625 136.99143981933594 44663.28515625 136.99571228027344 64610.921875 137.00083923339844 60069.12109375 137.00558471679688 66658.40625 137.0104522705078 72224.078125 137.0154266357422 75085.921875 137.02000427246094 99461.484375 137.02548217773438 81177.84375 137.02960205078125 133154.640625 137.03482055664062 120311.203125 137.03961181640625 103915.2890625 137.04429626464844 98010.4609375 137.06092834472656 18711518.0 137.07846069335938 114052.9453125 137.08299255371094 149346.5625 137.0879364013672 129645.703125 137.09335327148438 80707.34375 137.09747314453125 117544.8359375 137.1027374267578 73870.890625 137.10726928710938 85743.046875 137.1123504638672 68772.6328125 137.11709594726562 66094.796875 137.12196350097656 61695.41796875 137.1268768310547 55026.61328125 137.13162231445312 55823.8671875 137.1366729736328 45982.44140625 137.14126586914062 51307.26953125 137.14639282226562 40350.265625 137.15106201171875 43408.83984375 137.15594482421875 40320.26953125 137.16087341308594 37077.07421875 137.16567993164062 36201.99609375 137.17050170898438 33525.05078125 137.1754608154297 30801.83984375 137.1802520751953 31591.099609375 137.18502807617188 32384.533203125 137.18992614746094 29882.548828125 137.1948699951172 26413.53515625 137.1997528076172 25639.755859375 137.20440673828125 27529.673828125 137.209716796875 20713.650390625 137.21417236328125 25214.2734375 137.218994140625 26779.625 137.22402954101562 22078.1328125 137.22898864746094 19089.802734375 137.233642578125 21864.234375 137.238525390625 21673.849609375 137.24343872070312 20853.44921875 137.2482452392578 19719.033203125 137.25306701660156 20570.248046875 137.25808715820312 18089.939453125 137.26292419433594 15890.41796875 137.26759338378906 18700.33203125 137.27273559570312 15712.9892578125 137.2772979736328 19283.0546875 137.28262329101562 13138.193359375 137.28700256347656 17890.1875 137.30706787109375 11310.0986328125 137.311279296875 17304.009765625 137.31654357910156 11870.677734375 137.32107543945312 15079.9541015625 137.33116149902344 11102.083984375 137.33567810058594 14151.46875 137.34580993652344 10121.1904296875 137.35015869140625 14366.126953125 137.3944549560547 8753.4404296875 137.3988494873047 12055.6103515625 137.41909790039062 6778.35546875 137.4231719970703 11256.76953125 137.43399047851562 6287.595703125 137.43772888183594 12195.595703125 137.50193786621094 6929.97509765625 137.50607299804688 8592.810546875 137.52606201171875 22396.25 137.53475952148438 7197.15283203125 155.00222778320312 4814.84521484375 157.46485900878906 5223.0126953125 163.04026794433594 215607.90625 166.02728271484375 3970.745361328125 166.75425720214844 6966.8759765625 181.05064392089844 1095262.25 182.05487060546875 15577.5400390625 192.35916137695312 7869.9052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676153 PEPMASS=363.108429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676153 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676153 SCANS=680 85.07296752929688 13812.33984375 85.16778564453125 38783.96875 85.44172668457031 14356.8896484375 87.49322509765625 13345.4482421875 87.51512145996094 18264.072265625 91.39900207519531 13145.744140625 95.04997253417969 41251.44140625 95.26486206054688 13375.013671875 96.43109130859375 25827.642578125 96.43791198730469 15934.8212890625 96.4486312866211 24781.4296875 96.45259094238281 26363.568359375 96.45850372314453 30940.552734375 96.46382904052734 25615.353515625 96.47107696533203 16013.2734375 96.47628784179688 23422.087890625 96.48340606689453 11798.7314453125 96.48798370361328 21998.83203125 96.5068130493164 24051.26953125 96.51693725585938 35661.20703125 96.54568481445312 25999.326171875 96.55670166015625 18052.4921875 96.56824493408203 14663.5595703125 96.5761489868164 19196.8828125 96.59184265136719 16155.1357421875 108.06639862060547 14433.189453125 113.11466217041016 13461.06640625 119.0506591796875 72021.609375 122.03751373291016 91822.078125 131.27296447753906 28201.724609375 134.7087860107422 28594.15234375 134.7202911376953 26438.9296875 134.7285614013672 20196.330078125 134.74285888671875 12788.3525390625 134.75457763671875 30002.427734375 134.7787628173828 16143.6494140625 134.78921508789062 30732.458984375 134.8090057373047 25097.564453125 134.8609619140625 16993.498046875 135.04562377929688 91682.71875 136.9230499267578 23016.99609375 136.93885803222656 13692.177734375 136.9423065185547 29216.654296875 136.9770965576172 23509.478515625 136.9810791015625 42277.32421875 137.0059356689453 39207.0703125 137.0104522705078 51814.453125 137.01516723632812 67558.234375 137.02513122558594 64440.125 137.02987670898438 79102.0546875 137.03463745117188 94753.234375 137.03955078125 88512.390625 137.04432678222656 75601.8671875 137.0609588623047 14597682.0 137.0784454345703 78709.6796875 137.08322143554688 100818.21875 137.08790588378906 89895.140625 137.0928192138672 81585.9375 137.0977783203125 69547.328125 137.10240173339844 70462.375 137.1079559326172 41884.5234375 137.1121063232422 58207.91796875 137.11703491210938 52760.96484375 137.1269989013672 36617.55859375 137.13157653808594 43121.44921875 137.1425018310547 21175.76953125 137.14602661132812 41188.78515625 137.22019958496094 12105.9541015625 137.22378540039062 24823.603515625 138.06419372558594 490239.8125 154.76254272460938 13870.2900390625 163.0401153564453 117004.3203125 166.7578582763672 19791.56640625 171.04583740234375 14039.013671875 180.34750366210938 34687.328125 180.781982421875 47286.0078125 180.7886505126953 31268.146484375 180.79673767089844 50967.96875 180.80380249023438 41330.86328125 180.81092834472656 54172.34765625 180.82608032226562 55749.02734375 180.8328094482422 43805.234375 180.8406982421875 58130.953125 180.84762573242188 45309.76953125 180.85556030273438 72454.3203125 180.86196899414062 43587.6796875 180.87005615234375 71006.3125 180.87709045410156 58888.42578125 180.8848419189453 77345.515625 180.8917236328125 62841.39453125 180.89956665039062 82321.3984375 180.90643310546875 68317.828125 180.91429138183594 90843.5390625 180.9210968017578 76555.4375 180.9289093017578 101992.4453125 180.9361572265625 98740.046875 180.94326782226562 93043.765625 180.9510040283203 121662.0625 180.95822143554688 125167.203125 180.9654998779297 123128.9296875 180.97280883789062 136380.765625 180.98046875 176811.5 180.98757934570312 167479.234375 180.99497985839844 183315.375 181.00242614746094 211342.390625 181.00978088378906 240840.265625 181.0169677734375 238788.890625 181.02439880371094 215837.5625 181.05052185058594 36708392.0 181.0668487548828 204018.1875 181.07595825195312 218696.046875 181.08351135253906 261235.234375 181.09051513671875 234380.390625 181.09811401367188 221263.21875 181.10540771484375 191589.125 181.11289978027344 177952.5625 181.11988830566406 138241.875 181.12767028808594 155110.890625 181.13491821289062 135191.375 181.14224243164062 118939.5 181.14959716796875 111431.0 181.15713500976562 114327.8203125 181.16445922851562 100926.6640625 181.17149353027344 69515.9453125 181.1793212890625 110930.75 181.18637084960938 78952.34375 181.19387817382812 84986.65625 181.20098876953125 65456.27734375 181.2089080810547 83815.296875 181.21556091308594 55628.94921875 181.22357177734375 70593.5859375 181.23049926757812 52758.4140625 181.2384490966797 74071.890625 181.24488830566406 43328.25390625 181.26800537109375 61312.34375 181.2744598388672 39498.59765625 181.2825164794922 53146.26953125 181.28948974609375 38179.1171875 181.31216430664062 52676.390625 181.31881713867188 32075.298828125 181.75851440429688 42539.5234375 182.05380249023438 1343551.5 192.36329650878906 26519.896484375 198.60597229003906 13077.6298828125 198.69369506835938 23706.49609375 199.4714813232422 27191.109375 201.2033233642578 13743.6943359375 201.22242736816406 28949.8046875 201.2414093017578 37450.625 201.27027893066406 19310.58203125 201.2885284423828 17941.958984375 201.30661010742188 31570.46875 201.3350372314453 24626.2734375 201.40618896484375 32387.681640625 201.48843383789062 24896.927734375 205.87037658691406 22225.11328125 240.2894287109375 16818.7734375 260.556884765625 24887.224609375 271.263916015625 42151.453125 273.6081848144531 16001.865234375 279.36492919921875 14808.05859375 279.7910461425781 20665.751953125 280.1015930175781 14774.2919921875 280.6756286621094 12666.041015625 283.8611145019531 39088.51171875 332.63824462890625 15795.2978515625 332.81732177734375 19371.66015625 332.9530029296875 22692.73828125 333.12677001953125 12462.7548828125 340.3199768066406 30642.0625 340.66961669921875 92580.03125 354.3045654296875 42583.4296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676154 PEPMASS=385.09021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676154 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676154 SCANS=686 96.43643951416016 3963.478515625 96.44275665283203 5644.056640625 96.4548110961914 5256.5615234375 96.46349334716797 10895.66796875 96.46958923339844 7716.0673828125 96.48095703125 6634.87548828125 96.48524475097656 7205.91796875 96.49078369140625 4915.2451171875 96.4990005493164 6163.63623046875 96.5047378540039 4667.421875 96.5113296508789 6928.173828125 96.51655578613281 4586.447265625 96.5273208618164 7192.3154296875 96.53520202636719 7617.70166015625 96.54103088378906 7481.53662109375 96.55220031738281 7283.12451171875 96.56377410888672 6035.396484375 96.57342529296875 8297.4501953125 96.59351348876953 5227.25341796875 96.5999755859375 4840.57177734375 96.62069702148438 5827.328125 96.62752532958984 5412.51611328125 128.1453399658203 3930.234130859375 131.2716064453125 6687.8427734375 131.73873901367188 5244.11962890625 134.72085571289062 10462.826171875 134.7666015625 6447.23046875 134.80479431152344 5165.93701171875 134.82345581054688 9864.375 134.85923767089844 4451.359375 134.91831970214844 4390.07568359375 135.2420196533203 4246.05908203125 137.05445861816406 8383.6611328125 137.8136444091797 4793.8525390625 140.9807586669922 3621.102294921875 166.7541046142578 4653.55859375 175.65232849121094 3716.296875 185.0215606689453 44307.10546875 192.3611297607422 8460.8583984375 198.68960571289062 5862.93505859375 199.4716796875 7602.83984375 201.22645568847656 5166.806640625 201.24563598632812 6118.2509765625 201.25816345214844 6925.62841796875 201.29075622558594 6264.60400390625 201.3197479248047 7758.32861328125 201.34494018554688 5434.86181640625 201.3563995361328 5928.7314453125 201.37283325195312 9151.294921875 201.40835571289062 8623.453125 201.4269561767578 4992.7958984375 201.45030212402344 6066.69921875 201.50262451171875 8399.9326171875 201.58377075195312 5836.94091796875 203.03213500976562 901610.625 247.702392578125 4014.35498046875 260.5548095703125 10137.408203125 261.4035949707031 3884.063232421875 266.6755065917969 4955.23193359375 271.2579650878906 13955.8623046875 279.6148681640625 4031.06298828125 280.7123107910156 4150.615234375 281.0816650390625 4871.138671875 283.8647155761719 11942.458984375 288.63543701171875 5520.6337890625 303.7288818359375 4667.46240234375 332.9975891113281 4480.130859375 340.31787109375 10529.4697265625 340.6557312011719 28592.64453125 354.2970275878906 11786.3203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676155 PEPMASS=181.050385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676155 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676155 SCANS=670 56.39026641845703 7984.11083984375 56.393104553222656 6208.0986328125 56.39382553100586 6696.5380859375 56.39799499511719 9157.3740234375 56.4062385559082 7489.67138671875 56.414634704589844 25894.82421875 56.41912078857422 15776.0185546875 56.4217414855957 16901.46484375 56.42574691772461 47121.51953125 56.43061065673828 7827.52294921875 56.434478759765625 25832.474609375 56.43746566772461 26651.591796875 56.44281768798828 11588.5556640625 56.44649124145508 13236.119140625 56.44954299926758 28631.822265625 56.458282470703125 11211.3837890625 56.46113967895508 8606.716796875 56.468605041503906 14953.521484375 56.470420837402344 13851.8798828125 56.475006103515625 8432.8173828125 56.48065185546875 13449.4130859375 56.48292922973633 13942.609375 56.48651885986328 8441.896484375 56.492713928222656 12337.927734375 56.49953842163086 8792.0322265625 56.50497055053711 8954.921875 56.51222610473633 5648.2236328125 56.519287109375 4542.98828125 56.524173736572266 6243.328125 61.72425079345703 5781.60595703125 62.55355453491211 4443.38330078125 68.20199584960938 4745.75634765625 72.42945861816406 5877.86669921875 72.45545959472656 9489.4150390625 72.46355438232422 4695.03271484375 72.46646881103516 13120.8251953125 72.4724349975586 22232.419921875 72.4801025390625 9010.7392578125 72.48453521728516 17847.88671875 72.48992919921875 21997.326171875 72.50189208984375 5742.3349609375 72.50707244873047 12955.0625 72.5189437866211 10988.5673828125 72.52719116210938 5627.94677734375 72.53266906738281 9547.1005859375 72.53720092773438 8595.9619140625 72.54299926757812 7133.8134765625 72.55199432373047 7850.90576171875 72.55594635009766 8557.4716796875 72.56251525878906 4511.7568359375 72.56919860839844 5300.10546875 72.5796890258789 5785.01416015625 85.153564453125 5866.17333984375 85.16065216064453 11696.79296875 85.16678619384766 6045.9599609375 85.1716537475586 4786.47119140625 88.31342315673828 5188.7724609375 95.0505142211914 41923.9296875 96.47278594970703 4959.18994140625 96.48086547851562 13691.8076171875 96.49169921875 6267.0322265625 96.4990463256836 16213.82421875 96.50775146484375 16627.462890625 96.53661346435547 5866.04052734375 96.55127716064453 8381.6552734375 96.57725524902344 7476.89404296875 96.58023071289062 7335.81201171875 96.63196563720703 4654.052734375 97.21662902832031 4581.03955078125 113.15580749511719 4803.37548828125 119.05042266845703 52567.203125 131.2705535888672 7103.83837890625 134.7463836669922 6109.720703125 134.77401733398438 16631.19921875 134.78738403320312 12453.234375 134.81698608398438 8532.255859375 134.82339477539062 5391.98193359375 134.85414123535156 8724.796875 134.86399841308594 9336.82421875 134.90663146972656 5862.11181640625 135.04586791992188 51216.2109375 136.58993530273438 9390.3916015625 136.5983123779297 18845.890625 136.6182098388672 13827.2197265625 136.64828491210938 5846.353515625 136.6521759033203 9520.2216796875 136.67245483398438 6800.06396484375 136.67620849609375 12523.9296875 136.68698120117188 6257.40625 136.69088745117188 10631.2236328125 136.701416015625 6634.53173828125 136.70530700683594 11524.537109375 136.7398223876953 9068.9287109375 136.74404907226562 13263.0029296875 136.75448608398438 7688.77880859375 136.75863647460938 11864.8193359375 136.76332092285156 15339.515625 136.76873779296875 9162.5810546875 136.7732391357422 11777.734375 136.77783203125 14891.2705078125 136.78323364257812 11097.0693359375 136.78746032714844 15755.6796875 136.79295349121094 10612.435546875 136.7971649169922 15376.2978515625 136.8025665283203 11372.2685546875 136.80686950683594 15597.37890625 136.8123321533203 12195.4697265625 136.81646728515625 18681.794921875 136.82171630859375 13913.3359375 136.82655334472656 13863.833984375 136.83111572265625 18162.462890625 136.83631896972656 14159.2939453125 136.8407745361328 19008.134765625 136.8456268310547 19632.181640625 136.85113525390625 14095.20703125 136.85513305664062 22095.837890625 136.86129760742188 13548.0908203125 136.86483764648438 24982.91796875 136.8705596923828 13154.2587890625 136.87478637695312 19893.958984375 136.879638671875 24387.658203125 136.88436889648438 24236.328125 136.8893280029297 20136.806640625 136.89427185058594 22639.814453125 136.89878845214844 27022.83984375 136.9039764404297 20915.859375 136.90907287597656 21158.10546875 136.91329956054688 30774.923828125 136.91847229003906 26152.70703125 136.9231719970703 28287.4453125 136.92811584472656 27967.216796875 136.932861328125 30794.005859375 136.9380340576172 28869.634765625 136.9423065185547 43605.44921875 136.9481658935547 25428.81640625 136.95199584960938 43238.89453125 136.95733642578125 31519.78515625 136.9622802734375 34244.95703125 136.96653747558594 52376.51953125 136.971923828125 37512.01953125 136.97669982910156 44992.3203125 136.9811553955078 55275.12109375 136.98614501953125 53786.91015625 136.99143981933594 45634.65234375 136.99575805664062 65243.515625 137.00088500976562 59518.09765625 137.0054931640625 77650.71875 137.01060485839844 67970.4140625 137.01527404785156 85487.3203125 137.02005004882812 98609.734375 137.02511596679688 90683.703125 137.0299530029297 105023.9453125 137.03456115722656 133123.859375 137.03948974609375 132415.71875 137.04449462890625 88005.09375 137.0608367919922 19584892.0 137.0780792236328 133553.1875 137.0831756591797 127940.2265625 137.08810424804688 111551.0546875 137.0928497314453 109012.5625 137.09762573242188 111234.1484375 137.1025390625 87037.578125 137.10757446289062 74563.859375 137.112060546875 84687.7421875 137.1173553466797 59205.87890625 137.12188720703125 64937.328125 137.1268768310547 57610.00390625 137.13162231445312 57611.5625 137.13650512695312 52189.6328125 137.1415557861328 43609.01171875 137.1461944580078 47574.1171875 137.15098571777344 47493.3046875 137.15618896484375 35772.48828125 137.16079711914062 38883.875 137.16551208496094 42106.52734375 137.1710662841797 28373.81640625 137.1750946044922 42638.4140625 137.1804656982422 27759.642578125 137.18519592285156 28455.77734375 137.18983459472656 32107.4609375 137.19480895996094 28200.38671875 137.199951171875 23587.244140625 137.20433044433594 29737.404296875 137.2097625732422 21182.58984375 137.21408081054688 27731.421875 137.21910095214844 25226.91796875 137.2239990234375 22493.474609375 137.22886657714844 21182.78125 137.2337188720703 21340.08984375 137.238525390625 23412.78515625 137.24343872070312 18794.7890625 137.24835205078125 19302.818359375 137.2528839111328 24209.8984375 137.26251220703125 24582.87109375 137.27264404296875 17070.46875 137.27731323242188 19193.486328125 137.28265380859375 13155.3388671875 137.28700256347656 17606.296875 137.29209899902344 15142.9970703125 137.296875 15421.1298828125 137.3018035888672 14980.5537109375 137.30642700195312 17565.78125 137.31224060058594 10755.0068359375 137.31613159179688 15167.1513671875 137.32113647460938 14747.9775390625 137.3311004638672 12343.1064453125 137.3356475830078 15648.65234375 137.34085083007812 11014.3125 137.34552001953125 12641.5146484375 137.35543823242188 10673.6337890625 137.36001586914062 12957.173828125 137.38063049316406 8806.8037109375 137.3841094970703 15512.9404296875 137.39865112304688 14745.658203125 137.41384887695312 9227.13671875 137.41827392578125 12677.6103515625 137.42941284179688 7117.50927734375 137.4328155517578 14340.5703125 137.50209045410156 7580.07958984375 137.505859375 11924.953125 137.52593994140625 20465.3046875 137.53488159179688 7851.6171875 144.45018005371094 5316.65380859375 147.0510711669922 5017.794921875 163.0401153564453 217876.4375 181.05050659179688 962101.375 188.4445343017578 5250.40771484375 192.36119079589844 5462.43505859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676156 PEPMASS=363.108398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676156 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676156 SCANS=672 85.15970611572266 63853.70703125 85.16532135009766 117481.3046875 85.94879150390625 43592.62890625 87.15119171142578 49986.08984375 87.50640106201172 43880.89453125 96.42601013183594 64474.47265625 96.43421936035156 110687.234375 96.44145202636719 58576.19140625 96.45393371582031 110249.3984375 96.46266174316406 78518.7421875 96.4718017578125 132014.375 96.4786376953125 49326.625 96.48705291748047 110006.6796875 96.49662017822266 78865.828125 96.51212310791016 58949.4765625 96.52530670166016 82384.1171875 96.55367279052734 77292.8125 96.56443786621094 50942.90234375 102.72499084472656 57061.7109375 119.05047607421875 60279.42578125 122.0372085571289 119819.8203125 125.32069396972656 44563.5859375 131.27088928222656 79037.359375 134.67776489257812 51302.734375 134.68701171875 68272.7890625 134.70626831054688 87829.125 134.7222900390625 106668.53125 134.74041748046875 87466.015625 134.7762908935547 78318.0703125 134.79278564453125 65841.5 134.81851196289062 61898.6328125 134.82716369628906 83101.515625 135.04531860351562 111900.4296875 137.0438995361328 123397.328125 137.0608673095703 19319884.0 137.08287048339844 139630.1875 139.09405517578125 47748.50390625 145.74769592285156 47255.875 163.04006958007812 164941.828125 173.6066436767578 59397.52734375 180.9877166748047 241836.859375 180.994873046875 221537.953125 181.00247192382812 315667.0625 181.00967407226562 299111.875 181.01698303222656 270558.34375 181.0245819091797 370282.0 181.05044555664062 51000964.0 181.067626953125 164033.5625 181.07579040527344 238346.109375 181.08343505859375 377177.65625 181.09080505371094 346925.875 181.09780883789062 250905.421875 181.10560607910156 285146.28125 181.11257934570312 206876.921875 192.36216735839844 99178.046875 198.70343017578125 85667.515625 199.4761962890625 131061.125 201.19468688964844 60467.86328125 201.24546813964844 147129.96875 201.274169921875 128543.8984375 201.33285522460938 96225.2890625 201.34951782226562 97288.25 201.41329956054688 81553.2890625 201.43922424316406 73190.640625 205.8675537109375 57876.6328125 220.79876708984375 48744.01171875 246.0430908203125 47705.046875 260.54986572265625 87439.203125 271.25848388671875 124503.703125 278.83087158203125 51855.21875 280.59027099609375 60066.98046875 280.9342956542969 45709.12109375 283.8617858886719 161766.765625 292.0179138183594 47194.703125 312.8046875 48036.171875 332.7287292480469 63630.4453125 332.8244934082031 76832.6171875 332.8673095703125 61135.421875 340.313232421875 138784.421875 340.6612854003906 297222.71875 340.7076110839844 55284.8125 352.7060546875 52477.484375 354.2983703613281 133262.796875 354.5345153808594 50438.75390625 356.01373291015625 53161.9765625 371.43194580078125 46234.02734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676157 PEPMASS=385.090179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676157 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676157 SCANS=680 95.25875854492188 3875.330322265625 96.42257690429688 4129.72314453125 96.43136596679688 5836.31884765625 96.43494415283203 5800.90380859375 96.45032501220703 6146.22802734375 96.4604721069336 14218.1201171875 96.47907257080078 4973.09814453125 96.49349975585938 4630.4248046875 96.50457763671875 5354.57373046875 96.50759887695312 5828.94970703125 96.51371765136719 12738.1201171875 96.56330108642578 6914.34912109375 96.57350158691406 5301.833984375 96.58746337890625 7630.66796875 96.60167694091797 5191.150390625 102.14728546142578 3984.024658203125 102.21649169921875 3510.93798828125 107.95636749267578 3418.91748046875 112.97402954101562 3700.547607421875 115.26158142089844 3780.522705078125 119.98408508300781 3419.33056640625 134.7179412841797 14657.404296875 134.73863220214844 4011.994384765625 134.7624969482422 4880.24169921875 134.78253173828125 7794.46142578125 134.79933166503906 6364.46142578125 134.81182861328125 7137.91455078125 134.82920837402344 4887.6708984375 134.83615112304688 5304.74169921875 134.85581970214844 5535.21826171875 137.05079650878906 4842.6357421875 137.80677795410156 5008.8046875 161.7895050048828 4160.01953125 174.37646484375 4072.167236328125 185.02157592773438 48404.0625 192.3743896484375 5660.0478515625 198.7039031982422 7567.89599609375 199.15235900878906 4037.416015625 199.4764404296875 9009.15625 201.2247314453125 8841.0634765625 201.23672485351562 8947.1455078125 201.3155517578125 12947.009765625 201.3380889892578 7130.888671875 201.3895721435547 6150.54345703125 201.40782165527344 6851.02197265625 201.44281005859375 6331.24658203125 201.49151611328125 5156.77392578125 201.5245361328125 4091.94970703125 203.03216552734375 990477.0 205.86264038085938 8415.560546875 228.75857543945312 4559.77587890625 260.5447082519531 7312.40869140625 271.2496643066406 10766.578125 271.28466796875 5665.1005859375 278.59228515625 4923.97412109375 278.7871398925781 4736.95947265625 279.06304931640625 4373.3955078125 279.92547607421875 3965.749267578125 279.9463195800781 4323.49853515625 280.95855712890625 4415.28662109375 281.86651611328125 4890.67529296875 283.0586853027344 4241.693359375 283.8624572753906 17619.986328125 309.40289306640625 4354.01806640625 332.7745666503906 7639.18603515625 332.96795654296875 5575.064453125 340.302978515625 12249.3466796875 340.6328430175781 22769.9921875 342.4218444824219 4027.1044921875 354.0068664550781 4601.01904296875 354.2825012207031 13986.0927734375 383.209228515625 4153.3525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676158 PEPMASS=181.050674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676158 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676158 SCANS=635 54.366058349609375 7650.333984375 54.37516784667969 11066.2880859375 54.37788009643555 11305.6962890625 54.38416290283203 15631.7861328125 54.3869514465332 30184.73046875 54.389888763427734 30921.3828125 54.395206451416016 20841.9296875 54.398277282714844 18015.556640625 54.402164459228516 33851.3046875 54.406028747558594 28789.14453125 54.408355712890625 24335.5 54.41074752807617 24153.087890625 54.41494369506836 16136.2099609375 54.41910934448242 20128.26171875 54.42243194580078 12045.6787109375 54.42533874511719 16188.9794921875 54.42768478393555 18713.953125 54.429931640625 12392.0673828125 54.43341827392578 31657.71875 54.4393310546875 11806.294921875 54.44579315185547 29352.87109375 54.44926452636719 7922.8125 54.45368957519531 9760.1298828125 54.45778274536133 19686.306640625 54.4653205871582 16058.2099609375 54.470279693603516 14453.8525390625 54.47700500488281 11538.5361328125 54.48163986206055 14732.287109375 54.48860168457031 11203.6162109375 54.50043869018555 7924.3193359375 54.50518798828125 7970.22802734375 54.51255416870117 8205.693359375 54.51664733886719 6179.6748046875 57.87441635131836 4493.06298828125 69.83783721923828 6053.4052734375 69.8504638671875 10953.705078125 69.85507202148438 19128.169921875 69.8633804321289 10607.828125 69.86713409423828 13575.1455078125 69.87203979492188 20110.126953125 69.87926483154297 18552.802734375 69.88693237304688 18220.771484375 69.89183044433594 11406.146484375 69.90605926513672 11512.3388671875 69.9101333618164 18882.755859375 69.91905212402344 15214.9423828125 69.92186737060547 13124.177734375 69.93702697753906 11093.72265625 69.93946838378906 10373.2373046875 69.94636535644531 9074.3818359375 69.95661926269531 11741.763671875 69.96498107910156 8738.4697265625 69.97327423095703 7272.767578125 69.9814682006836 8223.541015625 69.99020385742188 7219.91162109375 70.00010681152344 6113.82080078125 81.56981658935547 5155.22265625 85.309814453125 14791.205078125 92.99258422851562 10550.390625 92.99723815917969 12110.12109375 93.01111602783203 9220.1484375 93.01750183105469 10873.0986328125 93.02452087402344 20537.134765625 93.03678131103516 11148.06640625 93.0415267944336 9824.5390625 93.05094146728516 7694.380859375 93.06925964355469 10496.26953125 93.07715606689453 13549.990234375 93.08403015136719 5078.66015625 93.08783721923828 7154.4892578125 93.0965805053711 10437.7421875 93.12350463867188 11098.4453125 93.15070343017578 10952.3115234375 93.17692565917969 8731.8896484375 95.05054473876953 45515.390625 118.70942687988281 5690.06494140625 119.05069732666016 55203.58984375 124.98065948486328 4369.77978515625 129.90408325195312 5984.4384765625 129.9156036376953 12369.2353515625 129.93702697753906 10446.45703125 129.9612274169922 5823.71484375 129.97991943359375 9441.9560546875 129.98977661132812 10108.2041015625 130.0033721923828 5965.2255859375 130.00689697265625 5797.81494140625 130.02783203125 4956.625 130.03826904296875 9930.3955078125 130.07176208496094 7977.1689453125 130.0817413330078 7045.5751953125 135.04620361328125 43988.296875 136.59490966796875 19464.74609375 136.60389709472656 10030.1640625 136.6137237548828 11540.2255859375 136.62391662597656 6493.45556640625 136.62831115722656 10450.5498046875 136.67288208007812 6720.10888671875 136.676513671875 11378.779296875 136.68203735351562 8517.0791015625 136.6863555908203 10714.783203125 136.72129821777344 7002.873046875 136.724853515625 12545.9326171875 136.7303924560547 8643.0595703125 136.73460388183594 12366.0771484375 136.73997497558594 8910.4140625 136.74453735351562 10676.841796875 136.7491912841797 12604.533203125 136.7548065185547 9996.8212890625 136.75869750976562 15307.5263671875 136.76454162597656 9347.23046875 136.7684326171875 14217.7451171875 136.77374267578125 11643.966796875 136.77810668945312 15317.7333984375 136.78355407714844 11267.4677734375 136.7878875732422 14545.7275390625 136.7977294921875 13952.830078125 136.80247497558594 14198.603515625 136.80770874023438 12296.71875 136.81201171875 16768.845703125 136.82261657714844 12339.515625 136.82638549804688 20590.759765625 136.8318634033203 14627.35546875 136.83627319335938 16601.935546875 136.84133911132812 15362.029296875 136.84616088867188 16311.720703125 136.85089111328125 18984.8359375 136.85597229003906 18352.611328125 136.86036682128906 25399.208984375 136.8656005859375 15698.9248046875 136.87037658691406 18393.400390625 136.87506103515625 22378.328125 136.8799285888672 20549.337890625 136.884765625 21674.40625 136.8898468017578 20470.923828125 136.89434814453125 26190.869140625 136.89926147460938 25077.359375 136.90452575683594 22118.806640625 136.90878295898438 34731.78515625 136.91839599609375 36984.36328125 136.9239044189453 25650.396484375 136.9281463623047 31019.12109375 136.93321228027344 30429.408203125 136.93817138671875 31495.78515625 136.94271850585938 38443.546875 136.94874572753906 27740.947265625 136.95228576660156 42527.59375 136.9573516845703 41217.46875 136.9629364013672 32702.302734375 136.9668426513672 51155.890625 136.97227478027344 38680.04296875 136.97677612304688 47853.05078125 136.98170471191406 48522.72265625 136.98651123046875 53850.7421875 136.99136352539062 58468.05859375 136.996337890625 55485.046875 137.00099182128906 67556.4296875 137.00611877441406 66254.3203125 137.0105743408203 87927.3203125 137.0157470703125 80188.9375 137.020751953125 83412.25 137.02503967285156 124496.46875 137.03085327148438 90793.546875 137.0348663330078 135529.890625 137.03970336914062 149664.609375 137.0447235107422 108764.3125 137.06106567382812 20437826.0 137.0785369873047 125124.7890625 137.0835418701172 123974.484375 137.08871459960938 104329.4453125 137.09283447265625 141335.671875 137.09852600097656 83096.0234375 137.1026611328125 100781.8125 137.10768127441406 84380.3984375 137.11276245117188 67324.0546875 137.1173095703125 73180.53125 137.1224822998047 59323.26953125 137.12696838378906 67442.34375 137.13211059570312 53057.66796875 137.13682556152344 52484.52734375 137.14166259765625 50338.96484375 137.14671325683594 43498.73828125 137.15122985839844 49115.15234375 137.15652465820312 36785.18359375 137.16104125976562 41819.734375 137.16590881347656 38894.21484375 137.17124938964844 30754.744140625 137.17547607421875 41785.12890625 137.18069458007812 30272.802734375 137.18544006347656 31054.248046875 137.19012451171875 34430.6484375 137.19586181640625 23128.056640625 137.19972229003906 34366.84375 137.20504760742188 25229.169921875 137.2095184326172 31487.4921875 137.2147216796875 22843.404296875 137.21942138671875 24692.62109375 137.22415161132812 26498.63671875 137.22940063476562 19929.49609375 137.23382568359375 24188.033203125 137.2391357421875 18108.017578125 137.24371337890625 20976.1015625 137.2484588623047 21802.7109375 137.2537384033203 17627.421875 137.25807189941406 23791.7578125 137.26356506347656 16633.44140625 137.26780700683594 21158.94140625 137.2735137939453 13954.564453125 137.27745056152344 21119.705078125 137.2830810546875 14388.5693359375 137.28717041015625 21344.177734375 137.29273986816406 13018.3603515625 137.29727172851562 14699.4228515625 137.3018798828125 18164.16015625 137.3070526123047 14163.9775390625 137.31170654296875 15319.107421875 137.3168182373047 12984.267578125 137.32147216796875 14485.0546875 137.32638549804688 14342.396484375 137.33132934570312 12865.3271484375 137.3360595703125 14702.865234375 137.3411407470703 11682.564453125 137.34576416015625 12547.634765625 137.3506317138672 13153.5498046875 137.3557891845703 11629.916015625 137.36021423339844 14189.3203125 137.3703155517578 10513.0625 137.37490844726562 13301.3525390625 137.38023376464844 9494.365234375 137.38453674316406 13837.21484375 137.3945770263672 10049.4111328125 137.3992919921875 11672.4892578125 137.41900634765625 8942.8173828125 137.42356872558594 10961.1865234375 137.4488067626953 6249.3466796875 137.45277404785156 10664.02734375 137.4634246826172 6096.50341796875 137.46731567382812 9817.8076171875 137.52139282226562 11280.341796875 137.52969360351562 18471.61328125 137.56466674804688 9979.43359375 163.04034423828125 243114.40625 166.8679656982422 6073.52197265625 167.07432556152344 7450.98046875 178.62403869628906 6047.8115234375 181.05087280273438 810556.3125 194.06239318847656 13377.2724609375 194.0991973876953 8588.8076171875 194.1429443359375 16594.994140625 194.20584106445312 11150.0830078125 194.2158966064453 10181.947265625 194.25521850585938 14708.6220703125 194.2694549560547 6792.5029296875 194.2971954345703 5198.08984375 194.33445739746094 7963.83447265625 194.35484313964844 10436.6494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676159 PEPMASS=363.109283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676159 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676159 SCANS=637 85.29436492919922 10219.1953125 85.3082504272461 23960.98046875 93.02182006835938 16358.330078125 93.02731323242188 18505.076171875 93.03372955322266 11560.2578125 93.04620361328125 16534.494140625 93.0543212890625 16815.19921875 93.06602478027344 13153.3427734375 93.08261108398438 12799.7568359375 93.09354400634766 9102.615234375 93.0985107421875 11904.0556640625 93.10569763183594 22056.96875 93.11404418945312 12182.380859375 93.13240814208984 14120.466796875 93.14219665527344 6961.46142578125 93.1549301147461 10153.8349609375 93.16423797607422 6858.51416015625 93.18106079101562 12000.85546875 93.1919937133789 6903.39111328125 95.05052947998047 55331.5703125 109.06555938720703 8979.306640625 112.39962768554688 7933.5576171875 114.46361541748047 8973.888671875 117.09364318847656 8550.033203125 119.05084228515625 70569.8359375 122.03802490234375 62125.44140625 127.6385269165039 7285.9921875 129.91107177734375 13426.255859375 129.92123413085938 13663.85546875 129.93405151367188 13645.4716796875 129.9523468017578 17625.818359375 129.96571350097656 10367.5166015625 130.0120849609375 20273.333984375 130.02633666992188 13428.7880859375 130.0730743408203 9203.1044921875 130.09249877929688 8969.2548828125 135.0458221435547 84812.8203125 136.93385314941406 11251.6962890625 136.93772888183594 21404.51953125 136.9484100341797 11477.9287109375 136.9524688720703 19080.7265625 136.96728515625 18885.94140625 136.9718780517578 26219.59765625 136.9770965576172 17958.203125 136.9815216064453 25863.259765625 136.98684692382812 24829.154296875 136.99118041992188 32786.67578125 136.9963836669922 29262.1640625 137.00083923339844 38322.63671875 137.00621032714844 29933.92578125 137.0106658935547 40711.015625 137.01565551757812 41667.9453125 137.02041625976562 48558.78125 137.02536010742188 51244.0390625 137.0300750732422 61061.18359375 137.03509521484375 58822.6875 137.04042053222656 60728.5390625 137.04470825195312 100685.7421875 137.05068969726562 99638.390625 137.06118774414062 10563850.0 137.0732421875 43467.17578125 137.0833282470703 70434.2734375 137.08819580078125 70092.65625 137.09327697753906 52514.6875 137.09799194335938 50676.7265625 137.10292053222656 45116.82421875 137.1077117919922 42388.75 137.11251831054688 41031.1171875 137.11752319335938 35549.46875 137.12237548828125 31712.65625 137.127197265625 32157.150390625 137.1318359375 30853.888671875 137.13682556152344 24982.48828125 137.14181518554688 23297.390625 137.1466064453125 23931.517578125 137.1512908935547 22175.177734375 137.15643310546875 19018.876953125 137.1610870361328 20365.34765625 137.17129516601562 13228.87109375 137.1754913330078 19818.1796875 137.18991088867188 21025.125 137.19593811035156 9142.4345703125 137.19976806640625 17572.724609375 137.2054443359375 9024.2587890625 137.20941162109375 15161.9560546875 138.0644073486328 643221.0 146.20713806152344 7671.48291015625 163.04066467285156 97653.3671875 180.34315490722656 23350.712890625 180.35614013671875 14437.20703125 180.7384033203125 31530.26953125 180.74485778808594 19547.109375 180.76763916015625 32542.16796875 180.77468872070312 18555.2421875 180.78211975097656 39461.84375 180.78932189941406 26565.779296875 180.80433654785156 32113.677734375 180.81155395507812 35766.38671875 180.81886291503906 37918.890625 180.8262176513672 29827.740234375 180.84107971191406 44609.8671875 180.84823608398438 36929.60546875 180.85556030273438 34535.98046875 180.86302185058594 55483.2578125 180.87042236328125 47915.375 180.87747192382812 39562.4609375 180.89256286621094 57206.30078125 180.8994903564453 49822.375 180.91468811035156 68722.609375 180.92164611816406 51743.65234375 180.92933654785156 87058.9765625 180.93629455566406 59702.84765625 180.94393920898438 88682.9765625 180.95130920410156 86934.34375 180.95855712890625 94751.7734375 180.96591186523438 94654.53125 180.97341918945312 109824.0546875 180.9806365966797 115451.2734375 180.9881134033203 130984.734375 180.99534606933594 139277.109375 181.00294494628906 173128.078125 181.00987243652344 149446.875 181.01759338378906 188573.9375 181.025390625 236754.203125 181.03192138671875 161840.09375 181.05081176757812 26988480.0 181.07293701171875 124896.078125 181.083740234375 186163.4375 181.09124755859375 192084.34375 181.0983123779297 147290.6875 181.10594177246094 147180.84375 181.11314392089844 121115.609375 181.1206512451172 122080.4921875 181.1279296875 104813.3359375 181.13543701171875 101971.3125 181.14266967773438 91080.28125 181.1500244140625 80812.2421875 181.1574249267578 81833.6015625 181.16493225097656 77597.578125 181.1720428466797 57031.47265625 181.1796875 78135.546875 181.18675231933594 56525.3125 181.20179748535156 59736.70703125 181.20895385742188 49841.515625 181.216552734375 49606.01171875 181.2238311767578 53064.7421875 181.2311248779297 45759.74609375 181.23837280273438 37894.95703125 181.24606323242188 48742.8203125 181.25323486328125 39760.03125 181.26084899902344 39614.51953125 181.26792907714844 25562.884765625 181.27542114257812 45978.94140625 181.28289794921875 35916.26953125 181.29010009765625 36154.38671875 181.75018310546875 11329.3544921875 181.76268005371094 31190.4609375 182.02755737304688 13397.7275390625 182.05406188964844 2253855.5 182.07388305664062 15379.0966796875 182.0830078125 13373.244140625 182.0965118408203 16941.515625 182.10491943359375 10636.619140625 182.1119842529297 11950.4873046875 182.11898803710938 14034.55078125 182.14141845703125 15382.1171875 194.05706787109375 12678.4326171875 194.06715393066406 12992.7568359375 194.08140563964844 16556.4609375 194.1167755126953 23796.06640625 194.14810180664062 11559.8154296875 194.1683807373047 15614.57421875 194.1940460205078 10348.5986328125 194.2145233154297 24051.755859375 194.2389373779297 17430.59765625 194.31166076660156 17433.001953125 194.39112854003906 10194.4462890625 194.4696807861328 10972.873046875 194.5486602783203 9407.9375 200.0697021484375 19662.986328125 206.26113891601562 9063.4873046875 233.71800231933594 7971.17236328125 261.0561828613281 10595.931640625 271.0556945800781 8274.6396484375 271.1018981933594 13923.16796875 283.8645935058594 46301.15625 295.84930419921875 8260.1103515625 299.3326110839844 6875.93115234375 320.8597106933594 11213.904296875 321.11865234375 9716.3955078125 340.9693603515625 18606.884765625 341.233154296875 51620.68359375 341.3049011230469 8803.3173828125 351.4380187988281 8060.33056640625 354.0460205078125 18350.66015625 354.10009765625 12789.2880859375 363.109130859375 230004.671875 364.11260986328125 870433.6875 365.1149597167969 85245.84375 373.4208984375 8936.796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676160 PEPMASS=385.090973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676160 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676160 SCANS=638 129.9068603515625 5293.30078125 129.9420623779297 6117.41162109375 129.95086669921875 10909.5908203125 129.972412109375 7998.61474609375 129.9818115234375 5753.0341796875 129.9892120361328 4659.27001953125 129.9986572265625 4492.0634765625 130.0158233642578 6924.07666015625 130.02725219726562 9554.7626953125 130.03834533691406 4677.86865234375 130.0585174560547 6262.50244140625 130.07131958007812 5244.94091796875 130.08242797851562 6028.7294921875 130.11544799804688 4908.41796875 131.19277954101562 8063.9638671875 137.0508270263672 5551.5703125 140.64524841308594 3671.965576171875 148.77362060546875 5074.5810546875 150.21194458007812 3777.108642578125 170.88108825683594 3624.913330078125 173.50149536132812 4516.79638671875 185.021728515625 31044.568359375 191.02674865722656 4060.624267578125 191.10682678222656 18857.404296875 191.1238555908203 17647.5625 191.148193359375 7242.08740234375 192.24642944335938 10492.4736328125 194.1038055419922 10043.2880859375 194.14605712890625 7312.73681640625 194.1741180419922 6838.71142578125 194.19378662109375 10850.2353515625 194.22291564941406 6144.56787109375 194.23947143554688 6200.51025390625 194.26266479492188 9447.625 194.3292694091797 6837.3486328125 194.34228515625 7783.8515625 194.3638916015625 5658.6513671875 194.4063720703125 6909.91259765625 194.42234802246094 5076.26513671875 194.49496459960938 4134.8349609375 199.23387145996094 4968.09521484375 200.07009887695312 10611.8837890625 203.03250122070312 650174.875 206.26925659179688 5659.87353515625 251.4801788330078 5026.22802734375 261.0583190917969 7872.54736328125 271.0963439941406 9720.8203125 279.1289367675781 4366.85498046875 283.86285400390625 20080.16015625 292.00677490234375 3556.4921875 320.8338623046875 4350.5556640625 321.00665283203125 5022.8525390625 321.1221618652344 5115.16943359375 340.97406005859375 8011.56298828125 341.17864990234375 7363.20556640625 341.23223876953125 27312.734375 341.2822570800781 5541.7763671875 354.086669921875 13999.7490234375 364.3648376464844 4062.46044921875 384.5210876464844 4098.89404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676161 PEPMASS=181.050705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676161 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676161 SCANS=641 54.348533630371094 9627.2529296875 54.35126495361328 11321.7109375 54.36034393310547 20990.841796875 54.362648010253906 23882.36328125 54.36613082885742 17836.6328125 54.36834716796875 9251.02734375 54.372779846191406 32385.82421875 54.37727737426758 19268.1953125 54.382179260253906 18673.10546875 54.385528564453125 17585.880859375 54.3885498046875 18670.57421875 54.39535140991211 38752.4140625 54.39799118041992 8017.57763671875 54.40026092529297 13122.529296875 54.40373992919922 8319.2177734375 54.40797805786133 14651.2138671875 54.40938186645508 15194.47265625 54.41620635986328 16759.658203125 54.41851806640625 13720.39453125 54.42134475708008 13015.9345703125 54.424537658691406 10523.19921875 54.428104400634766 6663.73583984375 54.43049240112305 11229.693359375 54.43590545654297 19540.6640625 54.44246292114258 8099.74462890625 54.447296142578125 16568.359375 54.45402145385742 6711.64599609375 54.459041595458984 12727.9970703125 54.46622085571289 4368.58984375 54.47138214111328 9449.5048828125 54.47799301147461 6226.06005859375 54.48307418823242 8936.7470703125 57.03449630737305 6201.6484375 59.023956298828125 5549.47900390625 61.5129508972168 5283.982421875 69.81867218017578 11991.7607421875 69.82456970214844 13273.30859375 69.83556365966797 19006.248046875 69.84182739257812 15707.2041015625 69.8486328125 5731.0673828125 69.8530502319336 12606.1220703125 69.85680389404297 5997.07177734375 69.86174774169922 17175.904296875 69.86744689941406 12688.5390625 69.8712387084961 9305.857421875 69.8787612915039 4890.5888671875 69.88092041015625 5425.494140625 69.88471221923828 7340.9990234375 69.88896942138672 8610.7236328125 69.89723205566406 11014.95703125 69.90066528320312 5070.2958984375 69.907958984375 9948.5078125 69.91426086425781 7995.02978515625 69.92083740234375 8986.193359375 69.92518615722656 13123.267578125 69.9375991821289 7279.58935546875 69.94359588623047 6933.68701171875 69.95993041992188 6709.318359375 69.97164154052734 5977.83837890625 70.96573638916016 6998.3857421875 76.3662109375 4327.4599609375 85.30517578125 4745.03125 85.30962371826172 16194.521484375 92.95069122314453 5857.51513671875 92.95757293701172 6691.65576171875 92.9694595336914 11347.181640625 92.97371673583984 13524.5849609375 92.99002075195312 5410.9599609375 92.99820709228516 11571.587890625 93.00791931152344 13029.33203125 93.02117156982422 8100.8701171875 93.02471923828125 6732.5205078125 93.03736114501953 8762.505859375 93.04547119140625 5742.0087890625 93.06100463867188 5683.92041015625 93.07434844970703 6418.51025390625 93.07999420166016 7845.23974609375 93.08867645263672 5927.92578125 93.09385681152344 4469.77490234375 93.10051727294922 9967.375 93.10677337646484 6007.43310546875 95.05065155029297 59085.3515625 101.29369354248047 5358.08935546875 119.0506591796875 76948.3125 121.13380432128906 4835.2763671875 129.84544372558594 8966.0615234375 129.85745239257812 7434.7333984375 129.8684539794922 5731.4345703125 129.87742614746094 10018.833984375 129.88565063476562 9759.265625 129.89572143554688 10648.48828125 129.91880798339844 6841.0224609375 129.9295654296875 8731.201171875 129.94296264648438 8681.74609375 129.9878387451172 6550.46875 129.99806213378906 7164.15869140625 130.0320587158203 4878.611328125 135.046142578125 56776.15625 136.5798797607422 8224.7392578125 136.5856475830078 5954.12841796875 136.59498596191406 21816.953125 136.6034698486328 11856.5751953125 136.6099090576172 5573.42919921875 136.6140594482422 9652.9443359375 136.61895751953125 6692.51220703125 136.62351989746094 8250.234375 136.6432647705078 7405.009765625 136.6476287841797 10723.3076171875 136.65782165527344 7248.26123046875 136.66207885742188 10785.4033203125 136.66778564453125 6570.58544921875 136.671875 9535.31640625 136.6866455078125 9511.64453125 136.6912384033203 10149.8876953125 136.70175170898438 7244.7275390625 136.70559692382812 11444.1337890625 136.7108612060547 9738.0283203125 136.71531677246094 12111.662109375 136.72557067871094 9141.892578125 136.72975158691406 13300.470703125 136.7399139404297 9533.3740234375 136.74436950683594 12161.19921875 136.7493896484375 11309.5625 136.75416564941406 11890.4091796875 136.75901794433594 12164.5 136.76376342773438 12572.048828125 136.76898193359375 10482.1396484375 136.7733154296875 13891.47265625 136.7790069580078 10579.8076171875 136.78289794921875 17105.00390625 136.7881317138672 12858.7841796875 136.79278564453125 13747.9287109375 136.7978515625 12231.865234375 136.8025360107422 13733.9345703125 136.8073272705078 14720.9501953125 136.812255859375 14092.1279296875 136.81698608398438 15098.9267578125 136.8222198486328 14125.9560546875 136.82669067382812 17857.380859375 136.83145141601562 18931.443359375 136.83641052246094 15691.033203125 136.84112548828125 18294.171875 136.8462677001953 15982.578125 136.850830078125 19180.390625 136.85577392578125 18735.6875 136.86058044433594 20561.529296875 136.86529541015625 20595.943359375 136.87037658691406 17239.076171875 136.8794708251953 31232.21484375 136.88523864746094 18628.6953125 136.88946533203125 26433.22265625 136.89891052246094 32526.962890625 136.9043731689453 23013.681640625 136.9088897705078 26589.923828125 136.91368103027344 28939.095703125 136.91966247558594 20511.548828125 136.9232635498047 33042.48828125 136.92840576171875 29608.81640625 136.9334259033203 27377.697265625 136.93795776367188 33445.18359375 136.94297790527344 32730.31640625 136.94760131835938 38645.859375 136.95303344726562 30444.171875 136.95721435546875 43441.00390625 136.96278381347656 33303.53515625 136.9669189453125 47348.76171875 136.97227478027344 39345.40625 136.97671508789062 51307.37890625 136.98153686523438 55317.09375 136.98684692382812 43677.76171875 136.99148559570312 50987.1796875 136.9962158203125 62340.97265625 137.00091552734375 73357.140625 137.0059814453125 66835.8515625 137.01097106933594 69086.6484375 137.01547241210938 89848.5078125 137.02072143554688 82126.0078125 137.02540588378906 103225.6640625 137.02993774414062 135991.984375 137.0353546142578 110239.828125 137.03965759277344 143995.8125 137.04452514648438 90625.6875 137.06103515625 20348354.0 137.0784912109375 144734.625 137.08383178710938 115723.5859375 137.0880889892578 145708.734375 137.09336853027344 95963.6015625 137.09808349609375 94736.890625 137.10269165039062 98426.171875 137.10789489746094 76659.828125 137.1124267578125 82712.046875 137.1174774169922 68751.015625 137.1222686767578 63157.2890625 137.12722778320312 55573.30859375 137.13209533691406 53393.2890625 137.1366424560547 62960.73828125 137.14178466796875 46843.07421875 137.14674377441406 41708.15625 137.15122985839844 48883.5859375 137.15670776367188 35132.11328125 137.1609344482422 46136.4765625 137.16600036621094 37495.26953125 137.17086791992188 35461.25 137.17568969726562 34643.6171875 137.18055725097656 32976.16015625 137.1854248046875 31201.173828125 137.1903533935547 28962.65625 137.19500732421875 31462.07421875 137.20025634765625 24754.720703125 137.2047119140625 30045.25390625 137.20965576171875 26921.021484375 137.2148895263672 22084.978515625 137.21926879882812 28697.615234375 137.22499084472656 19489.8984375 137.22882080078125 29653.009765625 137.23416137695312 20710.876953125 137.23870849609375 23636.5078125 137.24464416503906 15416.5810546875 137.24832153320312 23532.037109375 137.25343322753906 20865.41796875 137.2582244873047 20626.6015625 137.26348876953125 16344.2783203125 137.26783752441406 21154.361328125 137.27293395996094 17796.8984375 137.2779541015625 15189.0166015625 137.28248596191406 18161.478515625 137.28753662109375 16344.703125 137.29226684570312 17179.16015625 137.29721069335938 15912.4326171875 137.30213928222656 15522.3046875 137.306884765625 14948.8466796875 137.31187438964844 13954.068359375 137.3165740966797 15163.8857421875 137.32156372070312 13703.97265625 137.32664489746094 12872.2958984375 137.33099365234375 17122.90625 137.3363494873047 12106.3515625 137.34078979492188 14969.0703125 137.34622192382812 10515.1162109375 137.3505859375 13342.2236328125 137.35580444335938 11448.970703125 137.36029052734375 15257.8271484375 137.36572265625 10186.46484375 137.36988830566406 13693.6611328125 137.37535095214844 10023.259765625 137.37973022460938 12714.111328125 137.3897705078125 10241.3857421875 137.39431762695312 12274.3046875 137.39999389648438 8196.375 137.4039764404297 12718.8369140625 137.4098663330078 8035.080078125 137.41372680664062 13358.037109375 137.42959594726562 7565.67333984375 137.4331512451172 13702.3076171875 137.4387969970703 6899.8759765625 137.44305419921875 9962.5087890625 137.46788024902344 7462.28515625 137.47215270996094 10599.2490234375 137.4779510498047 6407.0 137.48191833496094 10454.8837890625 137.48739624023438 8057.00537109375 137.49185180664062 7622.42041015625 137.51092529296875 10678.119140625 137.5213165283203 10035.16015625 137.52969360351562 20195.2421875 137.54031372070312 10322.6123046875 147.22740173339844 4539.95263671875 161.7947235107422 4932.31494140625 162.78717041015625 5254.2099609375 163.04031372070312 256856.3125 167.0952911376953 8391.7255859375 170.99998474121094 8124.51025390625 173.65679931640625 5167.21923828125 181.05081176757812 1205672.875 182.05352783203125 22460.666015625 192.4188995361328 9972.3427734375 193.93435668945312 8282.71484375 193.95606994628906 7836.98486328125 193.98391723632812 7611.24462890625 193.99618530273438 7912.62939453125 194.01446533203125 12897.8583984375 194.0418243408203 7513.9091796875 194.07138061523438 13524.8251953125 194.0942840576172 9838.0478515625 194.10906982421875 5619.53759765625 194.13778686523438 8463.9287109375 194.21951293945312 9291.556640625 194.29876708984375 5571.42236328125 194.37191772460938 6693.06494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676162 PEPMASS=363.109131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676162 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676162 SCANS=643 85.30989837646484 22425.328125 92.63050842285156 9958.8447265625 92.9311752319336 18124.84765625 92.9380874633789 14017.3505859375 92.95833587646484 32980.328125 92.96350860595703 19590.927734375 92.97261810302734 16140.0615234375 92.98601531982422 28206.423828125 92.99259185791016 24067.33203125 93.00515747070312 17025.96875 93.01295471191406 15317.64453125 93.01708221435547 17188.783203125 93.03022766113281 16555.45703125 93.04084014892578 24676.396484375 93.0668716430664 12212.3828125 93.075439453125 13422.8759765625 93.10862731933594 15268.2451171875 95.05052185058594 51817.78125 118.53190612792969 11270.439453125 119.05076599121094 66518.59375 122.03783416748047 71196.2734375 129.82981872558594 18763.212890625 129.8402099609375 10794.6982421875 129.86830139160156 21490.404296875 129.918212890625 25296.41015625 129.9600067138672 11296.8759765625 129.97279357910156 14671.2470703125 129.9829559326172 10863.103515625 131.26959228515625 16265.5615234375 135.0456085205078 92520.6796875 136.88597106933594 9727.4111328125 136.8892059326172 17394.111328125 136.94384765625 16391.55859375 136.9473114013672 25266.626953125 136.97784423828125 18870.041015625 136.9813232421875 37715.45703125 136.9918670654297 23911.716796875 136.99607849121094 37461.55078125 137.00103759765625 38297.1953125 137.0060272216797 38908.46875 137.01087951660156 45872.265625 137.0153350830078 54967.94921875 137.0207977294922 43346.22265625 137.02520751953125 61536.9765625 137.0301971435547 64414.421875 137.0351104736328 69090.15625 137.0397491455078 89659.6171875 137.04446411132812 64396.9921875 137.0612030029297 12001322.0 137.08392333984375 57211.359375 137.0881805419922 75710.609375 137.09307861328125 70394.3828125 137.0983428955078 48943.1796875 137.1026153564453 64422.96484375 137.10816955566406 38935.38671875 137.11231994628906 53718.609375 137.11782836914062 33100.83984375 137.12213134765625 38533.765625 137.14193725585938 23275.578125 137.14646911621094 27106.0625 138.064453125 553392.8125 138.09564208984375 11745.640625 145.32960510253906 8935.630859375 163.04013061523438 112378.6796875 164.03968811035156 11324.310546875 164.25384521484375 9316.7666015625 167.12229919433594 9300.876953125 180.73104858398438 42229.7421875 180.7970428466797 41837.9296875 180.8038787841797 29795.728515625 180.81907653808594 49967.77734375 180.82611083984375 39321.3046875 180.8704833984375 48995.7578125 180.8776092529297 61510.25390625 180.8848876953125 51871.19140625 180.89987182617188 70174.71875 180.9070587158203 64767.86328125 180.93666076660156 92170.171875 180.9437713623047 83138.5625 180.95130920410156 101614.6015625 180.9586181640625 103865.4765625 180.96600341796875 114974.984375 180.97340393066406 117158.140625 180.98077392578125 152514.4375 180.98773193359375 123575.203125 180.9955291748047 174794.328125 181.00279235839844 178061.0625 181.01004028320312 193436.828125 181.0177459716797 251354.796875 181.02456665039062 171192.734375 181.05084228515625 31283220.0 181.07650756835938 198670.046875 181.08343505859375 176316.09375 181.09121704101562 213365.234375 181.09852600097656 185831.140625 181.10580444335938 157004.765625 181.1133575439453 170923.828125 181.12037658691406 120211.6640625 181.12808227539062 136447.921875 181.1352996826172 112851.2890625 181.14263916015625 104989.1484375 181.15000915527344 93536.1953125 181.1575164794922 93835.09375 181.16490173339844 85515.7734375 181.1719512939453 69824.7109375 181.18704223632812 75571.609375 181.19415283203125 62555.83203125 181.23129272460938 57916.16796875 181.23837280273438 48872.66796875 181.30520629882812 40646.31640625 181.31211853027344 26841.390625 181.3642120361328 38702.625 181.37081909179688 19417.76171875 181.39376831054688 32519.6015625 181.4009246826172 23091.373046875 181.4081268310547 28504.2265625 181.5269317626953 26008.302734375 181.53346252441406 15474.5234375 181.76280212402344 34676.98828125 181.88095092773438 12107.109375 182.05413818359375 1667056.125 182.07342529296875 9154.2919921875 182.09149169921875 11633.00390625 182.0962371826172 14903.41015625 192.35707092285156 13630.0908203125 193.9214630126953 16716.087890625 193.93771362304688 16810.81640625 193.96673583984375 15527.40625 194.00286865234375 22055.080078125 194.02902221679688 20106.0 194.04861450195312 28595.642578125 194.073486328125 11180.505859375 194.0918731689453 25521.947265625 194.1366424560547 11609.27734375 194.1656494140625 16374.0390625 194.18197631835938 13157.2158203125 194.25498962402344 24333.171875 198.85113525390625 9838.626953125 200.08750915527344 21736.037109375 226.1913299560547 10450.4638671875 233.21824645996094 13082.66796875 250.84178161621094 10742.255859375 261.08306884765625 20656.68359375 271.22723388671875 11235.068359375 271.2771301269531 16716.76171875 280.4072570800781 10771.904296875 282.6019592285156 11678.5419921875 282.8650817871094 9997.521484375 283.8638916015625 47949.99609375 291.3564147949219 9863.4951171875 314.42535400390625 9572.2255859375 316.8592529296875 12504.4404296875 320.6812744140625 12113.6689453125 320.7388000488281 15719.6103515625 320.8709411621094 12351.552734375 340.92999267578125 10009.01171875 341.0096435546875 30545.62109375 341.1211853027344 18003.07421875 341.2193603515625 28694.228515625 341.26031494140625 58544.27734375 341.36224365234375 12953.1474609375 354.28265380859375 17551.611328125 354.3187561035156 24295.541015625 364.1126708984375 871900.375 END IONS BEGIN IONS TITLE=CCMSLIB00006676163 PEPMASS=385.090851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676163 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676163 SCANS=651 105.02346801757812 4356.4892578125 129.86215209960938 9120.1259765625 129.87147521972656 7317.85986328125 129.88388061523438 6411.31005859375 129.90357971191406 8631.2900390625 129.92605590820312 8678.1240234375 129.93960571289062 4683.62646484375 129.95941162109375 5521.392578125 130.00296020507812 3628.400146484375 130.0149383544922 4052.3798828125 131.2709503173828 4181.466796875 137.0570068359375 4969.41796875 173.6067352294922 5008.6416015625 179.6155548095703 3887.3896484375 185.02207946777344 42417.12109375 192.3611297607422 7678.3232421875 193.96768188476562 5527.501953125 193.9879150390625 11348.958984375 194.01942443847656 9694.0732421875 194.0666961669922 5413.77978515625 194.0846710205078 8135.66748046875 194.10214233398438 8314.888671875 194.15142822265625 8541.2236328125 194.1754608154297 8461.26953125 194.20555114746094 7034.67724609375 194.23341369628906 5941.1865234375 194.25314331054688 7899.634765625 194.31146240234375 4234.87060546875 194.3317413330078 3888.3505859375 199.2467803955078 5773.54345703125 200.08787536621094 10824.5498046875 203.0323944091797 863120.625 206.27963256835938 5587.34765625 214.3253631591797 4639.03515625 261.1349182128906 4086.07421875 271.25994873046875 11015.314453125 279.1762390136719 4266.13916015625 283.8636779785156 19087.044921875 320.779296875 6312.92431640625 320.9117126464844 4698.927734375 340.99786376953125 8944.169921875 341.2320251464844 26029.23046875 349.1399841308594 4630.52197265625 354.2995300292969 12713.44140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676164 PEPMASS=181.050644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676164 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676164 SCANS=637 54.276939392089844 8089.78173828125 54.28055191040039 9806.5595703125 54.284019470214844 8782.650390625 54.288204193115234 21039.42578125 54.29148483276367 20542.494140625 54.29477310180664 17422.373046875 54.2999382019043 34707.31640625 54.304588317871094 8202.501953125 54.3083381652832 26575.38671875 54.31153869628906 22413.705078125 54.31763458251953 27773.3046875 54.32045364379883 33763.390625 54.32304382324219 8699.83984375 54.32485580444336 14463.79296875 54.32712936401367 8584.3349609375 54.33306884765625 16029.4931640625 54.33485412597656 4204.0693359375 54.34012222290039 20572.216796875 54.344383239746094 15330.966796875 54.35107421875 18186.2734375 54.35559844970703 12070.685546875 54.36164093017578 17160.291015625 54.36503601074219 11526.11328125 54.36741638183594 10418.9169921875 54.371437072753906 11291.5107421875 54.37315368652344 15377.478515625 54.37669372558594 14187.80859375 54.37925338745117 7981.61083984375 54.3826789855957 9448.1396484375 54.38477325439453 13380.1455078125 54.388309478759766 10889.8623046875 54.394229888916016 6861.0537109375 54.396610260009766 8347.7587890625 54.39981460571289 6830.33203125 54.40556335449219 6395.1318359375 65.4208984375 5307.693359375 68.09329223632812 4528.17919921875 69.71665954589844 6776.3701171875 69.72369384765625 5890.72607421875 69.72774505615234 11146.314453125 69.7333984375 13009.7431640625 69.73706817626953 9353.177734375 69.74076080322266 12193.876953125 69.74407958984375 17910.0 69.75322723388672 16126.7021484375 69.75861358642578 11979.525390625 69.76655578613281 22940.267578125 69.77045440673828 17139.49609375 69.7812271118164 12303.1923828125 69.78915405273438 7345.8359375 69.79999542236328 16348.9658203125 69.81352996826172 5913.21435546875 69.81836700439453 13976.1728515625 69.82785034179688 7331.20947265625 69.83000946044922 6312.396484375 69.83597564697266 10312.7685546875 69.84427642822266 6389.755859375 69.8526382446289 7579.35107421875 69.8783950805664 5414.7548828125 70.9658203125 8415.5029296875 84.03406524658203 5522.61767578125 85.3025131225586 6441.880859375 85.31035614013672 13808.3798828125 85.31912231445312 5614.8154296875 85.99651336669922 4203.64892578125 92.82250213623047 6311.287109375 92.83063507080078 6683.30810546875 92.83708953857422 6242.6044921875 92.84815216064453 11305.9052734375 92.85507202148438 10309.60546875 92.86249542236328 14937.3232421875 92.87311553955078 10384.0654296875 92.88225555419922 16775.306640625 92.8880386352539 7327.83837890625 92.90667724609375 13709.568359375 92.91680908203125 5185.90625 92.93476867675781 10836.953125 92.96178436279297 8412.2353515625 92.9878921508789 8048.35400390625 92.99654388427734 5521.5869140625 93.87202453613281 4894.77587890625 95.05061340332031 43421.8515625 97.81723022460938 5520.095703125 118.81910705566406 4824.69091796875 119.05061340332031 52422.203125 123.04560089111328 4964.048828125 129.66558837890625 7695.94189453125 129.67721557617188 10229.3076171875 129.6908721923828 7184.83349609375 129.7101593017578 8988.591796875 129.73951721191406 7654.74853515625 129.7533416748047 4157.84228515625 129.7655792236328 9160.9189453125 129.79872131347656 5239.234375 129.8138427734375 6847.0126953125 131.2989501953125 7766.322265625 135.04623413085938 45095.796875 136.5901336669922 11009.46484375 136.59678649902344 16030.9130859375 136.6040496826172 7226.48095703125 136.62326049804688 13347.1455078125 136.65826416015625 6839.03125 136.6620330810547 10151.0546875 136.68695068359375 7188.21728515625 136.69110107421875 11041.8369140625 136.70127868652344 8215.7373046875 136.70553588867188 13375.15234375 136.7158203125 7869.13427734375 136.7200469970703 12195.634765625 136.7296142578125 14018.6279296875 136.74993896484375 8720.052734375 136.75389099121094 14004.2958984375 136.75938415527344 9698.09375 136.76365661621094 13272.572265625 136.77430725097656 8760.30078125 136.77806091308594 14416.0166015625 136.78343200683594 11006.314453125 136.7878875732422 13635.130859375 136.79315185546875 11062.11328125 136.79762268066406 14172.060546875 136.8024139404297 16124.802734375 136.80770874023438 10688.9130859375 136.81228637695312 13489.5654296875 136.8168182373047 17617.033203125 136.82200622558594 15053.8857421875 136.82717895507812 13502.2919921875 136.83131408691406 19793.279296875 136.83641052246094 13869.7802734375 136.84170532226562 13670.67578125 136.84584045410156 21576.48046875 136.85086059570312 16348.3212890625 136.85650634765625 13787.7275390625 136.86036682128906 21675.25 136.86537170410156 19294.39453125 136.87033081054688 18659.255859375 136.87510681152344 18322.673828125 136.8807830810547 16892.56640625 136.8844757080078 27982.8515625 136.88951110839844 24494.65234375 136.89889526367188 30715.205078125 136.90966796875 18279.310546875 136.91371154785156 26665.056640625 136.91854858398438 28901.05859375 136.9240264892578 23675.29296875 136.92813110351562 35587.9296875 136.9332733154297 28275.97265625 136.93817138671875 28311.45703125 136.94277954101562 33024.28515625 136.94845581054688 26310.455078125 136.95236206054688 41685.59375 136.9573974609375 37402.97265625 136.9626007080078 33425.72265625 136.9670867919922 41666.60546875 136.97190856933594 42243.73828125 136.97711181640625 41515.39453125 136.98143005371094 56337.203125 136.98690795898438 43862.6640625 136.99130249023438 57687.07421875 136.99600219726562 69835.609375 137.0022430419922 46014.47265625 137.005615234375 79821.390625 137.0111541748047 65995.3828125 137.0153350830078 98401.203125 137.0207977294922 74133.7109375 137.02540588378906 92501.6328125 137.03001403808594 119129.0625 137.03512573242188 110126.3671875 137.04026794433594 114832.3203125 137.04434204101562 146724.375 137.0610809326172 19408764.0 137.07962036132812 80107.609375 137.08328247070312 133545.09375 137.0882110595703 126913.59375 137.0933380126953 95659.5703125 137.09799194335938 96901.015625 137.1027069091797 100068.6484375 137.1080322265625 66706.9453125 137.11239624023438 77937.921875 137.1177978515625 58123.00390625 137.1220245361328 74225.578125 137.1273651123047 51395.46484375 137.1320037841797 51746.66796875 137.13673400878906 53745.01953125 137.141845703125 43058.16796875 137.1465606689453 43931.69921875 137.15139770507812 42004.73046875 137.15635681152344 39336.4375 137.16099548339844 41304.4609375 137.1659698486328 36683.5234375 137.17103576660156 30970.84375 137.17556762695312 35238.48828125 137.18080139160156 28917.9921875 137.18527221679688 34027.11328125 137.19017028808594 32575.64453125 137.19544982910156 22931.55859375 137.19998168945312 27001.759765625 137.20481872558594 25727.15625 137.209716796875 25183.517578125 137.2144775390625 26771.91796875 137.21939086914062 24392.8828125 137.22457885742188 19265.123046875 137.22898864746094 24596.72265625 137.2339324951172 22176.09765625 137.2395477294922 15771.4228515625 137.24339294433594 24839.73046875 137.2493133544922 15483.9951171875 137.25311279296875 24463.134765625 137.25852966308594 16039.3310546875 137.2632598876953 16569.5234375 137.26797485351562 18227.626953125 137.27285766601562 17777.96484375 137.27767944335938 17511.6015625 137.28286743164062 14113.580078125 137.28733825683594 17529.35546875 137.29238891601562 15120.708984375 137.29713439941406 15917.5400390625 137.30224609375 12380.6962890625 137.3071746826172 12904.638671875 137.31161499023438 16520.5546875 137.3165740966797 14736.4248046875 137.3217010498047 12339.96875 137.32627868652344 14296.2626953125 137.35569763183594 10990.40234375 137.3604278564453 12514.4111328125 137.36529541015625 11559.3720703125 137.37515258789062 11531.2470703125 137.3798828125 10799.111328125 137.4047393798828 8531.3642578125 137.40895080566406 10909.443359375 137.41915893554688 7998.8115234375 137.42347717285156 11283.2470703125 137.4339599609375 7934.14990234375 137.4380340576172 10923.7119140625 137.52674865722656 18334.091796875 137.53517150878906 7195.828125 162.78765869140625 5727.60009765625 163.04034423828125 239335.1875 167.0933380126953 7979.8828125 173.64076232910156 6840.35986328125 181.0508575439453 773171.25 192.402587890625 6813.40283203125 193.71197509765625 10158.3154296875 193.7321014404297 9834.1943359375 193.75460815429688 8367.3232421875 193.7663116455078 7350.84619140625 193.8075714111328 11134.1787109375 193.8369598388672 8526.2587890625 193.8663787841797 13469.52734375 193.9156494140625 7079.9443359375 193.9439697265625 12727.578125 194.02186584472656 10379.876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676165 PEPMASS=363.109161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676165 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676165 SCANS=639 85.29021453857422 51289.8984375 85.30204010009766 170642.953125 85.31497955322266 59019.3828125 90.59516906738281 45296.0859375 92.26871490478516 44485.40234375 92.84457397460938 95242.59375 92.85009002685547 87788.6640625 92.8553695678711 52322.09375 92.86073303222656 82634.6328125 92.8749008178711 156821.53125 92.88314056396484 64555.65234375 92.88663482666016 60646.4296875 92.89332580566406 93461.78125 92.90182495117188 77082.765625 92.92851257324219 45434.4765625 92.94647979736328 115885.6484375 92.95503234863281 61544.8984375 92.96101379394531 77464.6484375 92.97119140625 74675.546875 92.98186492919922 55939.2265625 92.99783325195312 64507.04296875 93.86547088623047 39942.25 104.17079162597656 49169.49609375 112.62792205810547 45645.9453125 113.35169219970703 48430.30078125 119.05023193359375 96167.0 122.0371322631836 79128.75 128.26979064941406 41431.11328125 129.65899658203125 55381.765625 129.68568420410156 62078.359375 129.7106475830078 153647.09375 129.72998046875 81797.78125 129.7375946044922 52336.9453125 129.7521514892578 70436.640625 129.7843475341797 62269.1328125 129.79762268066406 79917.78125 129.8269805908203 65696.078125 129.84291076660156 57226.484375 133.955078125 39682.83984375 135.04611206054688 158618.328125 137.00192260742188 43344.23828125 137.00563049316406 83504.90625 137.01527404785156 73991.875 137.0303192138672 88311.8828125 137.0347900390625 130528.5625 137.0449981689453 62190.37109375 137.0610809326172 19958838.0 137.07809448242188 176834.09375 137.08843994140625 93564.734375 137.09295654296875 103487.6171875 137.09866333007812 63920.3203125 137.1025848388672 95519.828125 139.31520080566406 41964.3046875 156.4201202392578 41492.296875 163.03994750976562 164026.34375 178.7390899658203 45546.29296875 181.0103759765625 374833.59375 181.0175018310547 363837.25 181.0252685546875 203258.578125 181.05075073242188 55371476.0 181.06988525390625 265956.40625 181.07611083984375 454424.53125 181.0836944580078 365542.03125 181.091064453125 333677.65625 189.42311096191406 48774.56640625 193.71646118164062 44312.2890625 193.73260498046875 79694.2734375 193.75132751464844 145270.71875 193.78146362304688 103525.734375 193.82369995117188 70368.734375 193.88243103027344 96805.578125 193.90667724609375 108134.6640625 193.95550537109375 78056.8203125 194.0386199951172 82031.6875 194.1510772705078 61486.1640625 194.2228240966797 50702.82421875 200.0980224609375 99331.3125 206.2901611328125 61424.62109375 216.84197998046875 39059.72265625 225.5518798828125 38351.75390625 233.10813903808594 55355.296875 261.0851135253906 112255.8125 271.2779541015625 85127.984375 273.6112365722656 63649.0390625 278.9621887207031 46203.82421875 279.3509826660156 49820.36328125 283.8640441894531 217574.890625 320.25103759765625 49692.671875 320.2657165527344 52259.28125 320.310302734375 58476.73046875 320.4023132324219 53409.8125 320.4295959472656 46009.546875 341.0121765136719 74655.171875 341.10504150390625 73020.578125 341.20806884765625 300200.4375 341.2572937011719 50326.16015625 353.8218078613281 44742.0859375 354.3204650878906 87714.6171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676166 PEPMASS=385.091064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxy_hydro_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35-Dihydroxyhydrocinnamic acid_35-Dihydroxyphenylpropionic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)CCC(=O)O INCHI=InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13) INCHIAUX=ITPFIKQWNDGDLG-UHFFFAOYSA-N PUBMED=161525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676166 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676166 SCANS=644 104.92167663574219 4142.63720703125 125.14607238769531 3985.644287109375 125.51840209960938 4478.45751953125 129.6834716796875 8222.4130859375 129.6951904296875 6423.447265625 129.7222137451172 5712.55078125 129.73178100585938 7553.17919921875 129.76473999023438 7309.01318359375 129.77732849121094 9784.84765625 129.83544921875 4644.0634765625 136.05345153808594 5255.7314453125 137.05361938476562 10121.44140625 143.49014282226562 3714.912353515625 143.9284210205078 3952.932373046875 167.09988403320312 4426.146484375 170.17083740234375 4512.95458984375 173.45692443847656 4622.81787109375 173.5994873046875 4005.832275390625 179.47491455078125 4329.28125 185.02197265625 32623.0859375 191.09103393554688 14715.595703125 191.10751342773438 20028.4453125 191.12820434570312 14654.7978515625 192.3546905517578 5687.32763671875 192.39830017089844 3750.2822265625 193.71864318847656 8615.2626953125 193.7330322265625 7679.29150390625 193.77230834960938 9008.1640625 193.79783630371094 5741.2548828125 193.82565307617188 8160.79833984375 193.84771728515625 7311.91064453125 193.86602783203125 6446.14990234375 193.893798828125 9723.31640625 193.9298095703125 4400.267578125 193.97314453125 9679.7939453125 194.0525665283203 6931.8759765625 194.13027954101562 4690.7041015625 199.2660675048828 5931.8232421875 200.09866333007812 8643.2890625 203.032470703125 748790.375 206.29745483398438 6549.25146484375 261.09259033203125 8932.6142578125 265.50775146484375 5251.68359375 271.3118896484375 9792.5634765625 273.6123352050781 4959.06884765625 279.4145812988281 4871.9326171875 281.8468017578125 4422.904296875 283.86431884765625 18682.708984375 320.28558349609375 6655.74365234375 320.33154296875 6089.25634765625 320.4051208496094 6850.44970703125 320.5371398925781 7007.1435546875 341.0242919921875 10932.861328125 341.20867919921875 27741.06640625 351.086181640625 3765.9443359375 354.3517150878906 8670.7587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676167 PEPMASS=153.01944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676167 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676167 SCANS=392 55.06258773803711 5463.7890625 55.069149017333984 7966.88916015625 55.07191848754883 6298.8779296875 55.076698303222656 9772.9443359375 55.08327865600586 15069.755859375 55.08599853515625 13078.8740234375 55.088497161865234 21712.662109375 55.093841552734375 28143.443359375 55.097408294677734 23324.69921875 55.10039520263672 22405.779296875 55.10469436645508 12375.7685546875 55.106746673583984 5945.80615234375 55.1105842590332 28190.6015625 55.11389923095703 9716.8828125 55.1175651550293 23766.333984375 55.12348556518555 6262.771484375 55.12635040283203 10159.6611328125 55.13066101074219 8696.9677734375 55.13520050048828 11964.4873046875 55.13825607299805 10456.6923828125 55.140098571777344 6607.3896484375 55.14548110961914 12403.166015625 55.14841842651367 8524.8056640625 55.15327835083008 9279.3466796875 55.15608596801758 13703.529296875 55.16032791137695 10546.6787109375 55.163333892822266 4836.76953125 55.16889953613281 9933.6396484375 55.172149658203125 8376.9853515625 55.180015563964844 8600.5791015625 55.18423843383789 4490.21142578125 55.19122314453125 5348.89501953125 55.203857421875 5353.44873046875 55.30721664428711 3286.806640625 62.547523498535156 4005.4150390625 65.04010772705078 32903.3515625 65.62566375732422 3684.49072265625 66.587890625 4964.2080078125 66.62281036376953 4191.4267578125 67.01944732666016 6352.8740234375 68.05341339111328 4093.53076171875 70.74591064453125 10335.443359375 70.74995422363281 5324.001953125 70.7535400390625 10121.19921875 70.75595092773438 6329.3369140625 70.76451873779297 16680.68359375 70.7707748413086 12866.3916015625 70.77243041992188 13456.310546875 70.77680969238281 6910.53466796875 70.78361511230469 13531.8837890625 70.79593658447266 15257.0654296875 70.80359649658203 7865.31884765625 70.80819702148438 4862.1396484375 70.81029510498047 4581.4267578125 70.81692504882812 4011.9853515625 70.82038879394531 7578.26513671875 70.82390594482422 5558.94091796875 70.83047485351562 9099.85546875 70.83480834960938 6557.48486328125 70.84101867675781 6057.0078125 70.8483657836914 8264.3466796875 70.85093688964844 6913.03125 70.86456298828125 4725.43310546875 70.8682632446289 5062.009765625 70.87456512451172 6025.484375 70.88521575927734 3994.11767578125 70.89303588867188 4754.8017578125 71.56634521484375 3778.7060546875 77.73358154296875 3400.25390625 83.66767120361328 4581.30126953125 85.2413558959961 14685.435546875 93.95658874511719 3839.153564453125 94.18977355957031 7092.27001953125 94.19486236572266 5521.18701171875 94.20660400390625 9385.146484375 94.21446990966797 7905.09912109375 94.21922302246094 12849.54296875 94.23150634765625 8070.00830078125 94.2350082397461 8863.970703125 94.24934387207031 5999.17236328125 94.25566864013672 7106.58203125 94.26609802246094 6839.24267578125 94.27273559570312 7118.41796875 94.29397583007812 5882.35546875 94.29934692382812 5530.826171875 94.3080062866211 4091.165771484375 94.33489990234375 7140.9208984375 94.34758758544922 5213.62646484375 94.36124420166016 4848.81005859375 104.59260559082031 3938.63427734375 108.97266387939453 6301.23388671875 108.97599029541016 5872.15966796875 108.97908020019531 5276.025390625 108.98301696777344 6589.60693359375 108.98998260498047 10325.7724609375 108.99231719970703 7189.8525390625 108.99678802490234 11496.0908203125 108.9999008178711 9660.9296875 109.00303649902344 9535.44921875 109.0070571899414 14704.9892578125 109.01026153564453 14102.9189453125 109.01371765136719 15669.392578125 109.01726531982422 16957.662109375 109.02979278564453 2969586.5 109.04183197021484 11927.7001953125 109.04444885253906 13941.88671875 109.0482406616211 16776.1953125 109.05133056640625 13933.9326171875 109.05521392822266 14655.2373046875 109.06185913085938 9818.27734375 109.06562805175781 10517.904296875 109.07247161865234 9817.40234375 109.07592010498047 7392.09619140625 109.08293914794922 8841.1435546875 109.0896987915039 6818.39404296875 109.0931625366211 5328.99267578125 131.2362060546875 5305.59130859375 131.56381225585938 5086.19091796875 131.5694580078125 5222.548828125 131.5876922607422 10997.388671875 131.6044464111328 6305.177734375 131.61434936523438 5323.92431640625 131.630126953125 9825.45703125 131.66334533691406 6400.9306640625 131.68157958984375 7771.671875 131.7251739501953 7669.2939453125 154.74758911132812 3725.458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676168 PEPMASS=307.045807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676168 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676168 SCANS=393 70.04935455322266 4089.139892578125 70.6749038696289 3820.18017578125 70.67694854736328 3809.197509765625 70.74158477783203 6618.1015625 70.74647521972656 9096.677734375 70.75416564941406 10084.3662109375 70.7627182006836 13635.94140625 70.76922607421875 9513.41015625 70.77202606201172 13307.087890625 70.77681732177734 8246.57421875 70.78724670410156 5520.08447265625 70.79227447509766 4335.0048828125 70.79976654052734 6982.85986328125 70.8062973022461 15496.9013671875 70.81427001953125 3483.447021484375 70.81717681884766 5704.19970703125 70.82105255126953 10663.3583984375 70.82813262939453 12310.1591796875 70.8392333984375 4622.81591796875 70.84545135498047 4807.0732421875 70.8493881225586 7478.8955078125 70.85279846191406 9914.8125 70.86978912353516 6086.62255859375 70.87983703613281 5938.5498046875 70.91293334960938 3991.81787109375 70.9166030883789 3971.666015625 70.94337463378906 4244.00830078125 71.32926177978516 4182.26904296875 85.2442855834961 13481.8876953125 87.60771179199219 5190.55712890625 94.1812515258789 4689.3984375 94.1937026977539 5743.19873046875 94.20240783691406 7887.9990234375 94.20985412597656 9285.4248046875 94.21646118164062 3880.433837890625 94.21986389160156 7852.45166015625 94.22840118408203 4448.677734375 94.25064086914062 6912.078125 94.26298522949219 10314.982421875 94.26860046386719 5101.4638671875 94.27640533447266 8440.51171875 94.28573608398438 11892.869140625 94.29203796386719 4894.498046875 94.30704498291016 6545.14892578125 94.31975555419922 4593.59912109375 94.32868194580078 5777.46533203125 94.33338928222656 8457.564453125 95.2275390625 5071.92578125 103.75666046142578 3739.564453125 107.95159149169922 3818.43603515625 109.02957153320312 46801.859375 131.55418395996094 5304.3193359375 131.5751953125 7197.73876953125 131.5907745361328 9923.1904296875 131.62049865722656 4048.59912109375 131.635498046875 5426.02001953125 131.64389038085938 3861.447021484375 131.6620330810547 6955.39697265625 131.69117736816406 5039.4658203125 131.70187377929688 5021.97802734375 131.71185302734375 5562.462890625 131.7219696044922 4924.9169921875 131.82444763183594 4417.81689453125 139.640869140625 3640.5400390625 142.32859802246094 4008.388427734375 153.01943969726562 1512466.25 167.02969360351562 5540.58984375 168.7276611328125 3967.94091796875 173.55368041992188 5859.5107421875 192.30490112304688 8173.7890625 196.53599548339844 11585.02734375 196.56341552734375 5888.03955078125 196.6160125732422 7244.9521484375 196.6845245361328 8125.876953125 196.69883728027344 4453.94970703125 196.74583435058594 8535.4482421875 196.8264923095703 6910.38525390625 196.87025451660156 4789.03759765625 198.96661376953125 9050.7705078125 199.77047729492188 7613.29833984375 210.34112548828125 3883.254638671875 215.38381958007812 4445.021484375 230.7052764892578 3884.26611328125 237.28961181640625 4165.21044921875 251.27957153320312 4707.78857421875 260.9484558105469 4631.5693359375 260.983642578125 6672.4794921875 262.95318603515625 13634.7158203125 271.17901611328125 14366.857421875 278.9625549316406 8848.6630859375 283.8637390136719 17040.083984375 290.4297790527344 4904.36328125 305.58966064453125 4873.23681640625 308.8520812988281 3821.6787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676169 PEPMASS=329.028137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676169 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676169 SCANS=425 85.19747924804688 3881.15234375 85.23387908935547 5154.771484375 85.23968505859375 12295.0146484375 85.25283813476562 5936.462890625 94.1663818359375 5926.755859375 94.17361450195312 6065.52880859375 94.18994140625 10184.12109375 94.19397735595703 9734.666015625 94.20085906982422 9197.1201171875 94.2073745727539 5091.2802734375 94.21527862548828 9338.8076171875 94.22286987304688 8051.13134765625 94.23860168457031 6698.7607421875 94.25037384033203 7299.7265625 94.27811431884766 5076.73095703125 94.30829620361328 7025.326171875 94.31876373291016 6741.123046875 94.324951171875 5428.04931640625 94.3348159790039 5027.59130859375 102.69169616699219 4887.39306640625 109.02973175048828 8252.5498046875 111.66938781738281 3438.264404296875 118.12918853759766 4242.40771484375 118.95782470703125 4430.8857421875 131.55947875976562 7047.578125 131.58572387695312 9158.5732421875 131.59385681152344 6694.7646484375 131.61817932128906 5893.96728515625 131.6279296875 6029.59033203125 131.6405792236328 6608.68310546875 131.65338134765625 5788.404296875 131.6975860595703 4109.8369140625 131.73822021484375 4557.0556640625 145.23353576660156 4016.984130859375 153.01931762695312 96167.9375 167.0415802001953 3971.50244140625 173.54869079589844 4926.279296875 192.29811096191406 7973.80908203125 196.52003479003906 9516.796875 196.5343475341797 7982.927734375 196.55287170410156 8466.7509765625 196.58021545410156 7952.13720703125 196.61032104492188 9079.859375 196.67539978027344 8790.845703125 196.7558135986328 8733.720703125 196.83766174316406 4769.94384765625 198.97010803222656 5910.43798828125 199.77169799804688 8513.029296875 206.2283477783203 3976.69189453125 229.3042755126953 4388.48388671875 235.07217407226562 4467.15234375 237.5250244140625 5180.61181640625 260.995361328125 4752.60888671875 261.0076904296875 5005.61572265625 271.1724853515625 13917.3466796875 283.8645324707031 15851.49609375 324.8333435058594 4905.388671875 325.0016784667969 6152.6865234375 325.12017822265625 5533.26953125 337.2074279785156 4237.10205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676170 PEPMASS=153.019424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676170 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676170 SCANS=419 55.24930191040039 5902.2568359375 55.25172424316406 7758.35986328125 55.253597259521484 4979.1787109375 55.2577018737793 8533.8994140625 55.26129913330078 20359.833984375 55.263702392578125 18719.095703125 55.26735305786133 4514.81396484375 55.2699089050293 8025.7783203125 55.273651123046875 32633.435546875 55.27888870239258 13219.0966796875 55.28282165527344 26404.919921875 55.28617858886719 17473.541015625 55.288673400878906 13542.4482421875 55.2921028137207 7320.4677734375 55.29545974731445 15579.4716796875 55.30025100708008 17413.53125 55.303306579589844 16862.4765625 55.306095123291016 12017.7626953125 55.30788040161133 14509.21875 55.3122673034668 11015.767578125 55.31728744506836 16091.6123046875 55.32049560546875 8941.73828125 55.322776794433594 10478.0458984375 55.32708740234375 9130.572265625 55.329524993896484 16935.931640625 55.334442138671875 9236.1533203125 55.33893966674805 9944.693359375 55.34161376953125 11774.7705078125 55.346256256103516 7475.50341796875 55.35091781616211 8519.1435546875 55.353668212890625 8254.8671875 55.35953140258789 4817.2763671875 55.3627815246582 5887.3564453125 55.3654670715332 6077.6982421875 61.752655029296875 4168.34130859375 63.605865478515625 3990.697998046875 65.04017639160156 12438.939453125 66.81351470947266 4462.43603515625 70.97383117675781 8585.7490234375 70.97808837890625 10255.5400390625 70.99201202392578 12009.79296875 70.995361328125 18593.580078125 71.0057144165039 14990.7841796875 71.0104751586914 11144.8583984375 71.01615905761719 6019.40380859375 71.01912689208984 7514.63525390625 71.0239486694336 11070.9912109375 71.03063201904297 14673.8798828125 71.04220581054688 9675.869140625 71.0557632446289 5306.7890625 71.06005096435547 6786.4384765625 71.06428527832031 5808.1826171875 71.06974029541016 6523.81884765625 71.07335662841797 6113.517578125 71.07951354980469 7230.734375 71.0828628540039 3944.330810546875 73.94856262207031 3892.6357421875 80.59880828857422 3886.30615234375 85.22472381591797 8789.2451171875 85.23368835449219 10374.4384765625 85.24125671386719 5809.51171875 88.41886901855469 4967.7158203125 94.51465606689453 11092.8798828125 94.52076721191406 7402.0048828125 94.53154754638672 6936.2646484375 94.5431137084961 4451.138671875 94.55159759521484 8915.7939453125 94.55829620361328 11071.6962890625 94.56938934326172 7909.6513671875 94.58663177490234 7736.03955078125 94.59330749511719 4076.37548828125 94.61555480957031 8159.35302734375 94.63352966308594 4569.5810546875 94.64163208007812 5961.83935546875 94.64392852783203 5901.1083984375 94.66634368896484 4303.47412109375 96.33906555175781 3815.7197265625 97.51909637451172 3916.614990234375 109.01057434082031 7239.50927734375 109.01339721679688 5272.19482421875 109.02970123291016 1193038.625 109.04170227050781 4805.61865234375 109.04432678222656 4837.00537109375 109.80448150634766 4081.544677734375 110.2403793334961 4565.94140625 115.77142333984375 4082.37890625 131.21798706054688 5736.89599609375 131.9954833984375 4683.12353515625 132.0059356689453 8077.47607421875 132.02670288085938 7190.25 132.04042053222656 5048.40576171875 132.04751586914062 6749.7607421875 132.05654907226562 7924.3681640625 132.06936645507812 7092.990234375 132.11680603027344 7505.22509765625 132.16302490234375 6001.009765625 153.01708984375 3798.972900390625 154.51821899414062 3910.469482421875 162.68946838378906 4126.18359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676171 PEPMASS=307.045898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676171 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676171 SCANS=423 70.97975158691406 8660.279296875 70.98225402832031 7602.31689453125 70.9979248046875 16527.841796875 71.00884246826172 11143.326171875 71.0157699584961 7680.23095703125 71.02021026611328 9447.296875 71.02793884277344 13729.982421875 71.03374481201172 11679.27734375 71.03697204589844 5636.35400390625 71.04109954833984 9800.3193359375 71.04589080810547 6523.6923828125 71.04995727539062 3116.18115234375 71.05915069580078 7795.05810546875 71.06597900390625 6777.412109375 71.06867218017578 6529.88427734375 71.07711029052734 6133.3046875 71.08429718017578 3996.24755859375 71.08601379394531 4598.158203125 71.09028625488281 6746.703125 71.10130310058594 5105.458984375 71.10765075683594 4945.7236328125 71.1189193725586 4969.564453125 71.92024993896484 3542.14111328125 83.31344604492188 3770.323486328125 85.23169708251953 8971.4580078125 85.24585723876953 4569.595703125 94.49189758300781 6262.0498046875 94.51204681396484 5118.82275390625 94.51836395263672 15610.037109375 94.53237915039062 8053.0244140625 94.54647827148438 8089.4970703125 94.55086517333984 3961.449951171875 94.5564956665039 6649.193359375 94.56318664550781 9287.5283203125 94.57210540771484 9754.3642578125 94.59098052978516 6453.83837890625 94.62120819091797 5486.27001953125 94.62517547607422 5471.86669921875 94.64827728271484 8138.11572265625 94.65247344970703 6412.65283203125 94.67528533935547 5665.25830078125 96.31209564208984 3615.032470703125 96.67645263671875 4477.30810546875 102.69548034667969 4889.326171875 109.02972412109375 76940.5703125 109.69441223144531 3976.436767578125 125.32435607910156 4374.32177734375 131.2332305908203 8111.9765625 132.0039520263672 5825.560546875 132.01547241210938 7101.4697265625 132.0355987548828 5110.5234375 132.046630859375 6075.98828125 132.05426025390625 5964.005859375 132.06431579589844 6251.435546875 132.07362365722656 5667.171875 132.09950256347656 4315.0712890625 132.12464904785156 8052.7021484375 153.01943969726562 1964032.25 153.03233337402344 5930.71728515625 160.0722198486328 4163.39453125 173.5567626953125 5062.37548828125 192.30747985839844 6845.9814453125 197.1833953857422 8209.5283203125 197.19857788085938 4957.603515625 197.243408203125 6001.11279296875 197.2607421875 10827.15234375 197.30484008789062 4131.8642578125 197.31910705566406 8180.1396484375 197.34165954589844 5964.9248046875 197.3612060546875 6812.2275390625 197.38833618164062 7946.4384765625 197.42213439941406 7089.63232421875 197.46717834472656 5019.3623046875 197.6304168701172 3403.856689453125 198.9427032470703 5667.3251953125 199.74591064453125 6637.51171875 206.2327117919922 6973.77880859375 210.74656677246094 3914.51953125 260.9508361816406 8923.1181640625 261.0120849609375 11410.587890625 262.9548034667969 17338.984375 269.00079345703125 3789.252197265625 271.181396484375 12615.1650390625 278.8531494140625 4344.53955078125 278.963623046875 12286.0771484375 279.712158203125 4378.19482421875 280.0171813964844 4461.09228515625 280.9676208496094 4441.95947265625 281.01934814453125 4320.7822265625 283.86328125 13206.55078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676172 PEPMASS=153.019455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676172 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676172 SCANS=482 55.34557342529297 8020.9951171875 55.354434967041016 10827.5537109375 55.357242584228516 22723.119140625 55.36061477661133 13664.2548828125 55.36355209350586 8459.7236328125 55.369140625 39412.51953125 55.3717155456543 7126.0048828125 55.37489700317383 12858.7001953125 55.37736511230469 6699.87060546875 55.380855560302734 20746.244140625 55.38397979736328 29367.267578125 55.39085388183594 14631.67578125 55.393943786621094 18229.115234375 55.39689254760742 9359.0107421875 55.39948272705078 4703.85205078125 55.4017448425293 11722.7841796875 55.40772247314453 16075.4306640625 55.415748596191406 7284.06982421875 55.420074462890625 20130.51171875 55.427093505859375 12282.34375 55.42986297607422 8013.79541015625 55.43243408203125 14005.755859375 55.43939971923828 7877.18603515625 55.444454193115234 12841.58984375 55.4510498046875 6693.8349609375 55.4564094543457 9182.3740234375 55.46853256225586 7937.8310546875 55.48686981201172 4403.54541015625 58.367069244384766 3703.54345703125 61.84383010864258 3966.295654296875 65.04010009765625 8003.90673828125 68.11007690429688 3703.728515625 71.0973129272461 10425.1279296875 71.10181427001953 6138.69287109375 71.10665130615234 6307.68994140625 71.11474609375 20397.908203125 71.11849975585938 7289.03076171875 71.12407684326172 9425.908203125 71.13203430175781 21518.685546875 71.13648986816406 12871.6416015625 71.144775390625 10944.9853515625 71.15099334716797 12426.0771484375 71.1655044555664 4415.73486328125 71.17111206054688 13103.4287109375 71.17591857910156 8020.17822265625 71.18180847167969 7046.03466796875 71.18866729736328 8794.453125 71.19281005859375 5861.34814453125 71.1988296508789 4736.2392578125 71.20285034179688 5166.81005859375 71.20674133300781 6987.05810546875 71.21664428710938 6643.9873046875 71.22413635253906 5337.84619140625 71.22743225097656 3805.996826171875 76.55394744873047 3871.09521484375 80.14321899414062 3889.185546875 85.21798706054688 13996.2783203125 85.23094940185547 6919.826171875 89.63165283203125 4067.10791015625 90.76835632324219 4022.91455078125 94.6600112915039 5516.3505859375 94.67255401611328 12592.6484375 94.67803192138672 5834.80078125 94.68658447265625 9146.2998046875 94.69146728515625 7731.193359375 94.69947814941406 14077.330078125 94.70645904541016 5196.9814453125 94.71930694580078 6152.9599609375 94.72776794433594 6367.615234375 94.73991394042969 4705.92724609375 94.75927734375 5376.9609375 94.7658462524414 9333.8525390625 94.78731536865234 5594.728515625 94.79251098632812 7488.37255859375 94.81493377685547 4222.224609375 94.81903076171875 4714.7822265625 94.8395004272461 4586.265625 94.8458023071289 5732.611328125 109.00372314453125 5333.67822265625 109.00707244873047 4647.60595703125 109.01396942138672 8792.8984375 109.01708984375 6259.52001953125 109.02975463867188 1329424.125 109.04496765136719 8010.92529296875 109.04735565185547 5190.22607421875 109.05186462402344 6723.64306640625 109.05439758300781 5340.732421875 131.24066162109375 7391.3642578125 132.21502685546875 7088.56005859375 132.22544860839844 5533.693359375 132.2392120361328 7768.05078125 132.2490997314453 7893.21240234375 132.26051330566406 8004.9775390625 132.29234313964844 8430.2578125 132.3249969482422 8374.63671875 132.3382568359375 5340.498046875 132.3660888671875 7761.0576171875 132.39620971679688 5477.30419921875 132.41018676757812 4757.625 134.31536865234375 3367.342529296875 146.9709930419922 3934.275634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676173 PEPMASS=307.045837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676173 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676173 SCANS=421 71.10370635986328 7940.6279296875 71.11846923828125 16849.203125 71.12505340576172 6925.21337890625 71.13597869873047 11900.453125 71.14239501953125 11249.6142578125 71.15167999267578 11256.9599609375 71.15705108642578 5789.45166015625 71.16133880615234 9506.9453125 71.17412567138672 9522.2314453125 71.18248748779297 9751.048828125 71.18628692626953 10163.74609375 71.19053649902344 9627.2431640625 71.19538879394531 7536.4404296875 71.20962524414062 6795.15283203125 71.2275619506836 7447.697265625 71.24501037597656 5651.5068359375 71.25830078125 5713.8583984375 81.81993865966797 3622.7099609375 84.208984375 3659.70849609375 85.22080993652344 5892.49560546875 85.2272720336914 10164.8935546875 85.23342895507812 5441.29052734375 85.24000549316406 3737.299560546875 86.17552185058594 3908.70849609375 86.40741729736328 4090.035400390625 94.67897033691406 9711.0625 94.68327331542969 8497.57421875 94.70196533203125 6460.458984375 94.70612335205078 13756.7568359375 94.71147918701172 4118.2568359375 94.71865844726562 5287.08251953125 94.73015594482422 6840.41650390625 94.76258850097656 8358.103515625 94.77149963378906 12257.6328125 94.7910385131836 5333.9150390625 94.8198471069336 5129.31591796875 94.84727478027344 4788.95263671875 101.42784881591797 3875.70751953125 109.02962493896484 43043.6875 111.46712493896484 4583.29541015625 131.2392120361328 4609.44775390625 132.2386932373047 4212.20556640625 132.2466583251953 5113.67529296875 132.26611328125 7636.67724609375 132.27175903320312 7286.955078125 132.28302001953125 7152.79541015625 132.290771484375 5900.412109375 132.30238342285156 5375.54248046875 132.3264923095703 4572.50146484375 132.3401336669922 8716.103515625 132.3724365234375 5122.08251953125 132.3989715576172 5262.72509765625 153.01947021484375 1229424.75 157.4237518310547 5303.91748046875 182.93553161621094 4217.03125 192.30706787109375 7657.18896484375 197.52223205566406 8754.828125 197.54161071777344 5383.09033203125 197.5764923095703 10491.1318359375 197.60369873046875 6657.71337890625 197.63926696777344 8666.8349609375 197.690673828125 10614.3115234375 197.7873992919922 7526.4794921875 197.86953735351562 5870.212890625 197.95162963867188 5141.12353515625 198.9282684326172 7352.35400390625 199.72288513183594 9929.7314453125 238.50198364257812 5073.56591796875 260.9500427246094 13334.875 260.9696044921875 6076.01806640625 260.98944091796875 4416.08251953125 262.95343017578125 7489.14306640625 271.1900634765625 11148.6904296875 278.5660400390625 4267.5693359375 278.9622802734375 7163.96240234375 280.805419921875 4586.958984375 283.8615417480469 12589.2412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676174 PEPMASS=329.026825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676174 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676174 SCANS=468 81.74092102050781 3762.30029296875 85.2068099975586 3695.419189453125 85.22125244140625 5186.4375 85.22822570800781 13746.53515625 85.2336654663086 6028.0927734375 88.42755126953125 4230.52685546875 88.76545715332031 4484.0556640625 94.64732360839844 5465.65576171875 94.65222930908203 6676.43212890625 94.6739273071289 11702.544921875 94.67920684814453 9697.1220703125 94.70218658447266 6879.87890625 94.71167755126953 8914.7919921875 94.7214584350586 4563.1728515625 94.72532653808594 9518.087890625 94.73455810546875 10405.4970703125 94.74200439453125 6136.349609375 94.74915313720703 7010.615234375 94.75900268554688 6428.40673828125 94.76760864257812 4863.2392578125 94.7840805053711 6877.93115234375 94.79383087158203 6247.787109375 94.81024932861328 5006.97314453125 101.88966369628906 4847.4638671875 102.69459533691406 3803.40283203125 109.03004455566406 6566.31787109375 130.3575439453125 3654.480712890625 131.2306671142578 4983.0869140625 132.21511840820312 5089.83251953125 132.2252197265625 9923.146484375 132.2683868408203 9328.4638671875 132.30014038085938 6706.7861328125 132.31832885742188 8037.00341796875 132.36669921875 6249.255859375 132.42250061035156 4694.7333984375 134.2460479736328 3813.936279296875 136.54168701171875 3737.57080078125 138.03347778320312 5623.1376953125 153.01947021484375 57812.109375 173.55282592773438 5464.19091796875 190.58389282226562 4355.7451171875 192.30120849609375 10238.357421875 197.5135040283203 7778.0498046875 197.529052734375 5954.17919921875 197.57418823242188 7334.7841796875 197.59158325195312 6230.75634765625 197.61135864257812 6604.6962890625 197.6350555419922 9617.2822265625 197.66871643066406 9823.6982421875 197.69427490234375 9610.78125 197.7730712890625 7757.05517578125 197.83419799804688 5057.98046875 197.85516357421875 5708.1728515625 198.93002319335938 5501.720703125 199.72286987304688 8407.0556640625 206.19810485839844 5312.61083984375 206.2210235595703 4192.33544921875 214.2622833251953 4991.68359375 218.9761505126953 3807.259765625 243.71786499023438 4011.314697265625 259.6248779296875 4486.96533203125 260.9698486328125 4818.681640625 271.1749572753906 11846.431640625 283.8617858886719 17506.794921875 308.53509521484375 4684.12109375 326.4348449707031 5058.80615234375 326.6867370605469 5448.7958984375 326.98907470703125 3937.04736328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676175 PEPMASS=153.019531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676175 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676175 SCANS=395 54.95433044433594 5564.64501953125 54.957733154296875 8902.8544921875 54.966548919677734 16100.458984375 54.96953582763672 24959.0390625 54.97423553466797 8793.6474609375 54.976871490478516 9365.6513671875 54.981361389160156 28919.44140625 54.98530960083008 8481.9248046875 54.98816680908203 4917.943359375 54.990501403808594 19610.154296875 54.99586486816406 24941.96484375 55.00046920776367 21289.017578125 55.00333786010742 22736.345703125 55.00653076171875 10646.8369140625 55.01626968383789 13093.880859375 55.01944351196289 5382.818359375 55.024314880371094 18877.767578125 55.028106689453125 15839.7880859375 55.031105041503906 10061.40234375 55.035831451416016 13830.0205078125 55.039730072021484 11247.7109375 55.04338073730469 12163.5771484375 55.04615783691406 5891.48828125 55.05527877807617 11313.6572265625 55.05765151977539 10283.228515625 55.06084442138672 5329.20556640625 55.066986083984375 11540.8046875 55.06983947753906 8344.7265625 55.07890319824219 6631.93798828125 55.08136749267578 7854.80712890625 59.013694763183594 4102.505859375 64.22492980957031 3843.164794921875 65.04004669189453 89464.3359375 67.01927947998047 21852.98828125 70.5993881225586 9002.9052734375 70.60247802734375 12018.912109375 70.60983276367188 7901.97509765625 70.61677551269531 16094.1953125 70.62989807128906 9206.0341796875 70.63472747802734 12559.453125 70.63810729980469 7494.77294921875 70.64030456542969 10357.2666015625 70.64420318603516 13016.099609375 70.64747619628906 9343.94140625 70.65287780761719 3779.22802734375 70.66161346435547 8045.791015625 70.66738891601562 9165.7705078125 70.67473602294922 5937.880859375 70.67888641357422 11749.96875 70.68453216552734 5087.63232421875 70.68951416015625 10439.0615234375 70.69680786132812 5916.71923828125 70.703857421875 5625.779296875 70.7068862915039 6795.42529296875 70.72408294677734 10350.986328125 70.74185943603516 5493.45263671875 76.7632827758789 4291.9453125 84.90248107910156 3926.548583984375 85.269775390625 14152.7197265625 85.274658203125 7043.69140625 87.527587890625 4141.09375 88.52560424804688 4970.52587890625 93.9820785522461 3864.1650390625 93.98783111572266 6991.69970703125 94.00574493408203 5697.95361328125 94.0133285522461 14117.4775390625 94.01978302001953 4138.2626953125 94.03031921386719 7747.45654296875 94.03851318359375 7445.771484375 94.04571533203125 11548.2294921875 94.06126403808594 5996.43017578125 94.07234954833984 8191.43310546875 94.07756042480469 6139.28466796875 94.098876953125 8722.595703125 94.10900115966797 5791.06396484375 94.11690521240234 5411.80517578125 94.13716888427734 5270.35888671875 94.1437759399414 5414.087890625 94.14834594726562 5089.990234375 94.16217803955078 3424.841064453125 94.17374420166016 4188.970703125 95.01396179199219 6706.18212890625 99.53309631347656 4127.509765625 100.51848602294922 3769.876953125 106.33584594726562 4970.83349609375 108.88346099853516 8603.119140625 108.88618469238281 5245.931640625 108.89038848876953 8938.744140625 108.89332580566406 6201.89404296875 108.89728546142578 9793.1826171875 108.9000473022461 6199.91796875 108.90750885009766 9645.2880859375 108.91065979003906 7900.6884765625 108.91402435302734 7229.26513671875 108.91788482666016 11368.96484375 108.92070007324219 7324.59130859375 108.9248046875 13795.3818359375 108.92787170410156 11640.1220703125 108.93112182617188 9062.498046875 108.93505859375 13395.0908203125 108.93779754638672 8798.9501953125 108.94207000732422 19269.1328125 108.94876098632812 16674.0703125 108.95195770263672 13358.8310546875 108.95535278320312 13050.48828125 108.95893859863281 14956.16796875 108.96245574951172 17862.28125 108.96573638916016 17214.333984375 108.96928405761719 20331.244140625 108.97270965576172 19853.59375 108.9759521484375 18299.708984375 108.97962951660156 24347.859375 108.98311614990234 26929.578125 108.98639678955078 24395.828125 108.98970031738281 23176.5234375 108.99339294433594 33687.1875 108.996826171875 35770.8203125 109.00016021728516 35065.4296875 109.00365447998047 39770.5390625 109.00716400146484 47866.7265625 109.0103759765625 43800.32421875 109.0140151977539 53773.0390625 109.0174331665039 57545.328125 109.02979278564453 8484442.0 109.04109191894531 39605.8359375 109.04492950439453 55600.93359375 109.04847717285156 58442.390625 109.0514907836914 40792.83203125 109.05531311035156 45667.4453125 109.05867767333984 37914.53125 109.06196594238281 29431.6015625 109.0655288696289 31839.77734375 109.06912994384766 34539.76953125 109.07231903076172 24579.60546875 109.07569122314453 21201.787109375 109.07938385009766 23780.96875 109.08293151855469 25273.6953125 109.08586883544922 16891.396484375 109.0897445678711 19765.12890625 109.09310913085938 16836.138671875 109.09644317626953 16567.23046875 109.10006713867188 17893.18359375 109.10354614257812 16790.923828125 109.10664367675781 12171.1044921875 109.11027526855469 13007.8017578125 109.114013671875 16440.23046875 109.11637878417969 9106.4736328125 109.12086486816406 15699.73046875 109.12386322021484 10406.310546875 109.12772369384766 12750.314453125 109.13072204589844 8936.712890625 109.13455200195312 11008.076171875 109.1379165649414 9606.8486328125 109.14112854003906 7975.322265625 109.14494323730469 10827.0458984375 109.1481704711914 8720.0703125 109.15184783935547 9472.3193359375 109.15455627441406 5843.46240234375 109.15886688232422 10951.90234375 109.16162872314453 6789.9228515625 109.16555786132812 9364.96484375 109.16863250732422 6080.0751953125 109.17607116699219 9373.1201171875 109.1785888671875 5259.58935546875 109.19324493408203 8287.5693359375 109.19612121582031 4980.7841796875 131.19677734375 5510.1396484375 131.2983856201172 8020.47412109375 131.3054656982422 7962.2373046875 131.3411865234375 10973.9150390625 131.37603759765625 7062.14501953125 131.39320373535156 11158.9345703125 131.43765258789062 5799.04638671875 131.45530700683594 3666.912353515625 153.00682067871094 9555.4072265625 153.0196075439453 2375799.0 153.03944396972656 13256.9228515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676176 PEPMASS=307.046112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676176 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676176 SCANS=397 70.59611511230469 4884.62744140625 70.6004638671875 9150.6533203125 70.60377502441406 3738.752685546875 70.61402130126953 9307.560546875 70.61783599853516 20881.931640625 70.62678527832031 10044.7900390625 70.63204956054688 6358.80224609375 70.63507080078125 8089.31298828125 70.64013671875 20304.939453125 70.6453628540039 9842.0634765625 70.6513442993164 7235.82666015625 70.65619659423828 11177.541015625 70.65827178955078 10352.1298828125 70.66348266601562 6853.80322265625 70.67406463623047 13817.2490234375 70.69090270996094 10106.6435546875 70.69740295410156 6529.8935546875 70.70046997070312 3712.54833984375 70.70744323730469 8033.57470703125 70.71149444580078 7705.1826171875 70.71488952636719 4886.38330078125 70.71898651123047 6652.46875 70.7287826538086 8326.328125 70.75128173828125 5492.6044921875 78.4598159790039 3874.67431640625 84.93081665039062 3916.479248046875 85.02203369140625 3930.622314453125 85.26337432861328 14727.9375 85.27775573730469 4958.818359375 93.99556732177734 3875.484130859375 94.010009765625 12208.5712890625 94.0150375366211 8670.2587890625 94.02408599853516 7573.615234375 94.03817749023438 11707.337890625 94.04596710205078 8441.5927734375 94.06067657470703 4740.82177734375 94.0697250366211 10936.501953125 94.10039520263672 9542.34375 94.12696075439453 7043.5654296875 94.14088439941406 4844.34130859375 94.15425872802734 6463.9453125 94.18174743652344 6183.4541015625 105.94403076171875 4109.7958984375 106.92642211914062 3765.128173828125 109.02967834472656 155002.484375 110.937744140625 3843.799072265625 131.2970733642578 7876.30908203125 131.3394775390625 10205.4970703125 131.36749267578125 6055.11767578125 131.3828887939453 7384.8193359375 131.38885498046875 6847.04833984375 131.43942260742188 5578.091796875 131.4823760986328 5082.81640625 137.07354736328125 4405.08349609375 152.9769287109375 21570.861328125 152.9824981689453 26909.484375 152.98828125 31358.642578125 152.99440002441406 22786.70703125 152.99940490722656 31566.453125 153.0194549560547 4478893.5 153.04026794433594 19126.732421875 153.04527282714844 39209.99609375 153.05120849609375 24970.3828125 153.0570068359375 22974.4609375 153.0625762939453 24100.400390625 153.06834411621094 18825.9140625 153.1319580078125 5591.4580078125 153.13690185546875 11510.330078125 167.02146911621094 5416.828125 192.2439422607422 3551.21044921875 196.1328125 4380.66357421875 196.15264892578125 10065.4990234375 196.18751525878906 11116.2294921875 196.23374938964844 8648.2939453125 196.29286193847656 8763.083984375 196.30621337890625 10443.275390625 196.3285675048828 7158.10009765625 196.34837341308594 7370.64892578125 196.38523864746094 5878.1357421875 196.42958068847656 5589.9482421875 199.1323699951172 7403.83837890625 199.94134521484375 8643.08984375 206.20321655273438 4888.4873046875 236.17605590820312 3728.247802734375 245.50942993164062 4469.8798828125 260.9531555175781 11769.5732421875 262.9548034667969 14699.4912109375 271.0243225097656 5258.80615234375 271.0526428222656 5239.517578125 271.098876953125 4956.82958984375 278.9637756347656 6315.39404296875 279.8116760253906 6149.7294921875 280.8340759277344 5033.75830078125 283.8638000488281 18141.6015625 285.7922668457031 4160.17041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676177 PEPMASS=153.019547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676177 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676177 SCANS=401 54.986045837402344 5978.10009765625 54.98873519897461 12246.62890625 54.99313735961914 8206.1083984375 54.99661636352539 13591.6748046875 55.00013732910156 25281.998046875 55.00243377685547 8332.2392578125 55.004844665527344 20118.81640625 55.00804901123047 12581.4072265625 55.01217269897461 21693.2421875 55.01667022705078 17999.822265625 55.01962661743164 15448.8173828125 55.022216796875 24292.638671875 55.02553939819336 11833.71875 55.02814483642578 8383.6787109375 55.03133010864258 12530.8623046875 55.03343963623047 13656.0673828125 55.035888671875 10773.3896484375 55.038700103759766 12396.5537109375 55.041194915771484 12066.4072265625 55.04600143432617 15369.8447265625 55.051414489746094 5604.41845703125 55.05308151245117 3662.517578125 55.05757141113281 23024.521484375 55.06391525268555 8152.2109375 55.06950378417969 15516.80859375 55.07399368286133 6932.52587890625 55.07596969604492 10826.099609375 55.07929229736328 5407.7021484375 55.08186721801758 9867.376953125 55.085472106933594 6442.47900390625 55.08816146850586 8769.6591796875 55.093746185302734 6229.39208984375 55.097747802734375 6764.91748046875 55.09961700439453 6014.52880859375 55.126708984375 4571.93701171875 55.53732681274414 4276.53466796875 60.40303039550781 4429.16796875 65.04008483886719 88588.7890625 65.93761444091797 3788.818359375 67.01924133300781 18807.55078125 68.09223937988281 3428.088134765625 70.62295532226562 4166.56787109375 70.62614440917969 6812.234375 70.63928985595703 14145.1279296875 70.64209747314453 8834.1015625 70.65007019042969 11753.38671875 70.65611267089844 10693.9580078125 70.65933227539062 17664.65234375 70.6634750366211 8248.326171875 70.66694641113281 7241.4150390625 70.67188262939453 12815.32421875 70.67659759521484 5907.58984375 70.68072509765625 6932.52978515625 70.68445587158203 7067.9912109375 70.69029998779297 12235.9833984375 70.69544219970703 6020.14013671875 70.70087432861328 6081.10986328125 70.70621490478516 15016.2236328125 70.72306823730469 10248.4208984375 70.72871398925781 7131.69189453125 70.73200988769531 6338.1376953125 70.73965454101562 6444.38427734375 70.74365234375 4735.87109375 70.74691009521484 6520.73486328125 70.75625610351562 4610.52685546875 70.76277160644531 7479.31640625 70.76680755615234 5191.65380859375 84.93094635009766 4106.70703125 85.2667007446289 12868.0341796875 85.28034973144531 6086.1796875 87.079345703125 5231.15966796875 94.04051208496094 5500.0107421875 94.05330657958984 8413.3544921875 94.06787109375 17144.095703125 94.08010864257812 8870.2294921875 94.08849334716797 8230.8896484375 94.11289978027344 8791.7099609375 94.12332916259766 6652.5078125 94.13204193115234 5362.04150390625 94.13916015625 5350.3251953125 94.14546203613281 6888.318359375 94.17046356201172 6931.1064453125 94.19683074951172 7903.6650390625 108.02252960205078 7459.01708984375 108.86971282958984 7842.4580078125 108.87291717529297 6023.87060546875 108.8869857788086 8313.5947265625 108.89390563964844 8663.884765625 108.90396881103516 9080.6396484375 108.90740203857422 8013.56689453125 108.91089630126953 10754.7431640625 108.91412353515625 9482.1044921875 108.91767883300781 8721.4384765625 108.9210205078125 7828.669921875 108.92444610595703 8865.5498046875 108.93514251708984 16112.43359375 108.9417953491211 12705.4365234375 108.94515991210938 12265.0712890625 108.94876098632812 15056.603515625 108.95164489746094 10924.2685546875 108.95555877685547 14930.7021484375 108.9589614868164 15821.4716796875 108.96234130859375 15586.8427734375 108.96583557128906 17333.171875 108.96925354003906 17709.734375 108.97260284423828 17506.17578125 108.9762954711914 23861.546875 108.97918701171875 17373.287109375 108.98299407958984 22641.958984375 108.9865493774414 28772.58984375 108.9898681640625 27513.375 108.99334716796875 30297.416015625 108.99674224853516 31763.361328125 109.00025177001953 38098.859375 109.00365447998047 38826.203125 109.00694274902344 39210.15625 109.01068115234375 55816.02734375 109.01386260986328 49488.359375 109.01727294921875 45886.234375 109.0298080444336 8355087.0 109.0416488647461 45082.3125 109.04496002197266 53569.93359375 109.04817199707031 44557.44921875 109.05181884765625 47043.78515625 109.05531311035156 44555.8828125 109.05847930908203 33619.3359375 109.06221008300781 35724.56640625 109.06541442871094 28850.0 109.06903839111328 28673.720703125 109.0724105834961 25224.375 109.07582092285156 23089.63671875 109.07947540283203 25436.357421875 109.0825424194336 18474.572265625 109.08628845214844 20060.158203125 109.089599609375 17706.669921875 109.09310913085938 16958.25390625 109.09648132324219 15688.599609375 109.1001205444336 17766.85546875 109.1033706665039 14602.1884765625 109.10693359375 14374.615234375 109.11019897460938 12361.705078125 109.11394500732422 14448.404296875 109.11689758300781 10383.330078125 109.12097930908203 15345.265625 109.12774658203125 13728.6669921875 109.1310043334961 11172.6572265625 109.13452911376953 11455.9599609375 109.1375961303711 7893.3955078125 109.14144134521484 9966.513671875 109.14496612548828 10750.5654296875 109.14793395996094 7837.48095703125 109.15168762207031 9822.015625 109.15496826171875 6970.77490234375 109.1623306274414 10663.35546875 109.17256164550781 8287.9775390625 109.17510223388672 4958.43603515625 109.18646240234375 8351.6552734375 109.21398162841797 6598.32470703125 109.2166976928711 4404.62744140625 109.357666015625 4263.29150390625 109.3619155883789 8642.3857421875 124.3012466430664 4686.77587890625 125.02454376220703 9120.787109375 131.2232208251953 5522.64794921875 131.3345184326172 3949.452392578125 131.3577880859375 4841.78662109375 131.3719024658203 7103.8349609375 131.38116455078125 9379.5361328125 131.39450073242188 4694.03173828125 131.3998565673828 5434.21728515625 131.40740966796875 7180.40478515625 131.41854858398438 6674.982421875 131.43243408203125 5789.58203125 131.44017028808594 5711.8779296875 131.45059204101562 4778.283203125 131.46636962890625 5450.07861328125 131.4986114501953 6895.45166015625 131.5099334716797 4696.84130859375 139.27133178710938 4600.291015625 153.01963806152344 2098644.25 END IONS BEGIN IONS TITLE=CCMSLIB00006676178 PEPMASS=307.046143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676178 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676178 SCANS=403 70.62518310546875 4868.13037109375 70.62930297851562 5894.064453125 70.63907623291016 6618.1552734375 70.6470947265625 10268.8671875 70.65176391601562 13738.6875 70.65699005126953 14229.4404296875 70.66248321533203 10379.8173828125 70.66918182373047 14027.80078125 70.67395782470703 6646.65771484375 70.67676544189453 7724.94140625 70.68714141845703 8574.8974609375 70.69596099853516 14268.6103515625 70.70167541503906 5330.51025390625 70.70855712890625 9397.89453125 70.7130355834961 5681.3828125 70.72005462646484 4868.71337890625 70.72452545166016 4715.3818359375 70.72795867919922 12394.8740234375 70.74488830566406 9652.8486328125 70.76276397705078 7744.052734375 70.7666015625 4777.841796875 74.70104217529297 3776.33447265625 84.9363784790039 4114.2890625 85.00492095947266 3975.14599609375 85.25997161865234 4759.73388671875 85.2649154663086 11655.0234375 85.27827453613281 5173.3037109375 88.50239562988281 4853.75 93.5575180053711 3798.10009765625 93.7278060913086 4216.955078125 94.03553009033203 4593.39111328125 94.05514526367188 12005.3291015625 94.06227111816406 10351.029296875 94.06914520263672 8919.888671875 94.08193969726562 12503.3603515625 94.09388732910156 7387.28173828125 94.10164642333984 6252.302734375 94.11164093017578 7011.9970703125 94.1224136352539 7546.0703125 94.1484375 8265.115234375 94.16814422607422 7166.29443359375 94.17276000976562 10472.6337890625 94.1927261352539 6320.06103515625 94.19957733154297 7949.7724609375 94.22622680664062 4818.33544921875 95.22061157226562 3951.860107421875 109.02973937988281 131770.09375 124.50470733642578 4065.644775390625 131.36270141601562 5615.4921875 131.37034606933594 5387.45361328125 131.38388061523438 6015.71142578125 131.39598083496094 4279.81298828125 131.40574645996094 7693.11328125 131.42977905273438 8281.3544921875 131.44178771972656 6570.5556640625 131.46377563476562 6429.310546875 131.4920654296875 6267.2626953125 131.536865234375 8846.5341796875 152.92019653320312 6135.98876953125 152.9252471923828 12482.1669921875 152.9312744140625 9299.9892578125 152.936767578125 7605.99951171875 152.9423065185547 13038.04296875 152.95413208007812 10759.802734375 152.9595184326172 16667.466796875 152.98263549804688 21054.02734375 152.98831176757812 22400.595703125 152.99403381347656 31573.9609375 152.9993133544922 13489.845703125 153.00625610351562 15735.1318359375 153.01954650878906 3806432.5 153.0395965576172 27799.248046875 153.0455780029297 22169.837890625 153.05117797851562 23759.6875 153.05685424804688 21304.76171875 153.97727966308594 5376.60595703125 159.40911865234375 4234.2275390625 185.4012908935547 3924.976806640625 192.25257873535156 3888.40673828125 196.2024383544922 6533.4775390625 196.2455291748047 9636.76171875 196.284423828125 8815.3017578125 196.32656860351562 11603.4853515625 196.39340209960938 8573.7109375 196.4244384765625 6077.99951171875 196.44219970703125 6354.25341796875 196.47706604003906 6625.203125 199.13002014160156 5407.73193359375 199.94052124023438 9987.8046875 206.19100952148438 7582.44482421875 249.61622619628906 3661.374267578125 260.9559326171875 11751.2724609375 262.9549560546875 17570.3515625 271.0770568847656 6820.2421875 273.6120300292969 5208.3056640625 278.54803466796875 4035.029541015625 278.96630859375 9631.2578125 283.8628845214844 16675.107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676179 PEPMASS=153.019547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676179 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676179 SCANS=390 51.2373161315918 3701.250732421875 55.004642486572266 6445.11474609375 55.008121490478516 7473.7294921875 55.013458251953125 10427.548828125 55.0168571472168 19205.619140625 55.01959228515625 19735.326171875 55.02329635620117 6753.302734375 55.02558898925781 19453.326171875 55.02870559692383 25792.044921875 55.03131866455078 19168.91015625 55.03494644165039 8887.525390625 55.03734588623047 10093.7158203125 55.03982162475586 25897.142578125 55.04418182373047 26539.21875 55.048797607421875 19159.357421875 55.05194854736328 23131.033203125 55.05366516113281 7319.1171875 55.0591926574707 8895.8212890625 55.06162643432617 11584.419921875 55.06434631347656 9783.6826171875 55.067508697509766 19457.361328125 55.07294845581055 13420.1416015625 55.079158782958984 17072.806640625 55.081581115722656 4489.76611328125 55.08489990234375 10473.6396484375 55.08981704711914 7572.697265625 55.091453552246094 7022.33642578125 55.09406280517578 9463.580078125 55.09712219238281 13207.169921875 55.10081481933594 5190.46484375 55.10594940185547 10078.7705078125 55.10932540893555 11183.2763671875 55.112667083740234 7101.24609375 55.11740493774414 4704.63330078125 55.121273040771484 10034.9375 55.12982940673828 4505.029296875 55.13291931152344 6107.9228515625 55.15665054321289 4234.27099609375 65.04007720947266 85116.96875 66.2132797241211 4919.2861328125 67.0192642211914 16712.28515625 67.96444702148438 4025.383056640625 70.64962005615234 3458.55859375 70.6637191772461 8788.5 70.66776275634766 7274.244140625 70.6769790649414 13148.9072265625 70.6805191040039 13607.5703125 70.68555450439453 12031.517578125 70.6890640258789 5990.26513671875 70.69447326660156 13491.953125 70.70074462890625 12737.654296875 70.7064208984375 12274.69921875 70.7104721069336 12126.7490234375 70.71636199951172 9145.359375 70.72429656982422 7196.61865234375 70.72882843017578 5264.24853515625 70.73411560058594 11048.5205078125 70.73545837402344 11167.373046875 70.74105072021484 9195.4951171875 70.74801635742188 7409.82470703125 70.75090789794922 5320.4287109375 70.75492858886719 7969.666015625 70.75994873046875 5018.52978515625 70.77220916748047 8561.95703125 70.7773666381836 6168.2158203125 70.78181457519531 4476.05615234375 70.78942108154297 5969.04931640625 70.79489135742188 6216.26171875 70.86290740966797 3631.343505859375 70.96556854248047 4460.271484375 72.29894256591797 3896.24560546875 73.06956481933594 3385.02587890625 73.74486541748047 4142.8564453125 79.6708755493164 4482.46337890625 84.3250961303711 4705.875 85.26013946533203 13840.5263671875 90.38533782958984 4071.413330078125 94.07366943359375 3811.808837890625 94.08856964111328 6598.27880859375 94.09443664550781 12065.818359375 94.1015625 11323.9794921875 94.1080322265625 6259.6826171875 94.11788177490234 12860.5478515625 94.12483978271484 4721.859375 94.12890625 4796.6689453125 94.1395034790039 7297.20263671875 94.14991760253906 9336.0068359375 94.18114471435547 6475.8427734375 94.20894622802734 10140.673828125 94.23554992675781 7452.4755859375 94.26254272460938 6238.3046875 95.01416015625 8478.294921875 108.02178192138672 7703.61328125 108.70159149169922 7503.6171875 108.88011169433594 9304.4345703125 108.89727783203125 10750.3388671875 108.90416717529297 7607.86962890625 108.91097259521484 10905.58203125 108.91389465332031 6920.70751953125 108.91802215576172 11630.9453125 108.9246826171875 9787.9970703125 108.92823028564453 10633.2470703125 108.93062591552734 7462.11376953125 108.93513488769531 15574.01171875 108.94192504882812 12465.01953125 108.94510650634766 10495.916015625 108.94853210449219 10537.607421875 108.95222473144531 16847.056640625 108.95507049560547 10701.96875 108.95903015136719 14583.5087890625 108.96240997314453 14437.587890625 108.96575164794922 14583.197265625 108.96915435791016 14920.53515625 108.97283935546875 20827.6875 108.97579956054688 15180.3740234375 108.97972106933594 23105.794921875 108.98291015625 19168.75 108.9863052368164 19442.521484375 108.98990631103516 25632.18359375 108.99349212646484 32031.427734375 108.99649810791016 24455.296875 109.00025939941406 33883.0 109.00362396240234 34732.54296875 109.00711059570312 39688.59375 109.01049041748047 41387.85546875 109.0140380859375 53986.14453125 109.01739501953125 44704.2109375 109.02978515625 7464794.5 109.04088592529297 29899.505859375 109.04487609863281 43248.04296875 109.04842376708984 49686.1953125 109.0517578125 41663.15625 109.0551986694336 36664.29296875 109.05863952636719 33136.703125 109.0622329711914 33361.5625 109.0653076171875 22853.578125 109.06890106201172 23794.078125 109.0726318359375 29778.6796875 109.07567596435547 19364.24609375 109.07929992675781 20112.46484375 109.08279418945312 18957.107421875 109.08616638183594 16825.396484375 109.08976745605469 17462.619140625 109.09297180175781 13919.1240234375 109.09666442871094 16765.267578125 109.099853515625 13448.498046875 109.1034927368164 13363.4521484375 109.10672760009766 10952.3125 109.11043548583984 13713.208984375 109.11380767822266 12120.1953125 109.1171646118164 10748.5234375 109.12077331542969 11059.810546875 109.12382507324219 8071.62255859375 109.13117218017578 10875.7666015625 109.13375091552734 6333.783203125 109.13821411132812 13225.9384765625 109.15201568603516 11138.9677734375 109.1589126586914 10133.966796875 109.16567993164062 8676.1845703125 109.16858673095703 5672.86376953125 125.02478790283203 6497.8955078125 131.4058837890625 6447.01708984375 131.418212890625 8120.2861328125 131.4313507080078 5850.259765625 131.45045471191406 9194.9833984375 131.4805908203125 7496.4404296875 131.5016632080078 8761.017578125 131.5170135498047 6444.5068359375 131.55349731445312 5516.31298828125 152.5916748046875 3590.95751953125 153.01963806152344 904044.625 164.01727294921875 4257.29541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676180 PEPMASS=307.046051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_5_dihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_5_dihydroxybenzoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=7424.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676180 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676180 SCANS=412 70.66219329833984 7045.3759765625 70.67141723632812 5425.87646484375 70.67495727539062 8679.6826171875 70.6792984008789 14017.34375 70.6843490600586 10086.3232421875 70.68850708007812 13151.75390625 70.69593048095703 20600.328125 70.69969940185547 9947.568359375 70.70497131347656 11386.1083984375 70.71793365478516 14676.3544921875 70.72230529785156 8728.2060546875 70.72969818115234 11490.646484375 70.74178314208984 4319.33642578125 70.74795532226562 6184.388671875 70.75282287597656 7476.21826171875 70.75936889648438 9787.373046875 70.76947021484375 8983.1904296875 70.7764663696289 8563.1630859375 70.78657531738281 7622.833984375 70.79345703125 5602.6806640625 70.8091812133789 4917.83154296875 79.27294158935547 3628.779541015625 80.61784362792969 4121.07373046875 83.25250244140625 3760.029541015625 85.11754608154297 5319.63037109375 85.19256591796875 3402.105712890625 85.24900817871094 3905.586669921875 85.25238800048828 5254.62109375 85.25975799560547 10947.0869140625 94.09105682373047 6460.0048828125 94.09847259521484 7025.220703125 94.10536193847656 8597.32421875 94.11700439453125 15248.59375 94.12308502197266 9220.4697265625 94.13201141357422 7797.9755859375 94.13701629638672 6906.22216796875 94.14388275146484 7017.1123046875 94.15007781982422 9650.2607421875 94.16938781738281 6961.45556640625 94.17654418945312 7035.5263671875 94.19184875488281 5031.44970703125 94.20297241210938 5111.46728515625 94.21125793457031 4252.837890625 94.2139892578125 4691.13916015625 94.22917938232422 9306.544921875 94.24122619628906 4084.26220703125 94.25590515136719 6466.37744140625 94.26611328125 5755.560546875 109.02969360351562 179772.140625 131.0049591064453 3287.663330078125 131.1866455078125 4126.60791015625 131.4433135986328 8022.70458984375 131.45323181152344 9521.3017578125 131.46681213378906 4992.228515625 131.47561645507812 7445.83544921875 131.48680114746094 6962.68212890625 131.49652099609375 6681.4501953125 131.52236938476562 3754.686767578125 131.52732849121094 3543.28173828125 131.54176330566406 6335.845703125 131.5644073486328 5422.57861328125 131.58502197265625 7683.2294921875 132.16558837890625 3837.91796875 152.97694396972656 22189.228515625 152.98243713378906 30516.48828125 152.99411010742188 26379.94140625 152.9996337890625 30769.341796875 153.00628662109375 19429.890625 153.01951599121094 4757007.0 153.0399169921875 26140.625 153.0453338623047 35057.3203125 153.05712890625 23732.876953125 153.06253051757812 25343.123046875 153.08566284179688 17795.6875 153.09124755859375 11988.2724609375 153.0968780517578 14434.880859375 158.23231506347656 4768.0546875 167.02061462402344 4299.63330078125 173.49383544921875 4824.05419921875 179.13580322265625 3909.37109375 184.04278564453125 4211.3017578125 192.23828125 7570.48828125 196.32855224609375 6040.32177734375 196.35279846191406 9905.8427734375 196.39047241210938 9568.6298828125 196.40980529785156 8576.1826171875 196.4319305419922 5010.5205078125 196.47467041015625 6173.19287109375 196.51087951660156 10112.166015625 196.55157470703125 6888.50732421875 196.59136962890625 10421.9072265625 196.6230010986328 6257.8857421875 196.67086791992188 4826.2021484375 199.93603515625 9589.0966796875 209.03985595703125 4392.8203125 236.51129150390625 3668.990234375 262.9539794921875 10298.3818359375 271.0832824707031 10273.6767578125 278.96539306640625 5228.82568359375 281.93572998046875 4300.3720703125 283.86395263671875 15083.1494140625 285.9599304199219 3914.58837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676181 PEPMASS=193.050323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676181 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676181 SCANS=1002 56.17792510986328 3858.696533203125 56.1822395324707 7013.86083984375 56.189453125 12812.271484375 56.192649841308594 19943.318359375 56.19904327392578 7510.16357421875 56.20158004760742 18624.138671875 56.20509338378906 28124.16015625 56.21101379394531 24450.95703125 56.21522521972656 10635.54296875 56.21804428100586 22833.31640625 56.221675872802734 7330.1591796875 56.224525451660156 4517.14013671875 56.225547790527344 4420.2392578125 56.228336334228516 10368.13671875 56.230865478515625 18003.640625 56.23411178588867 15967.810546875 56.240447998046875 10079.4892578125 56.24315643310547 13565.86328125 56.247474670410156 11554.724609375 56.25251007080078 15543.6181640625 56.25748825073242 6378.359375 56.26087188720703 15785.3095703125 56.26492691040039 10460.353515625 56.27004623413086 7700.90380859375 56.27309799194336 15114.044921875 56.27728271484375 6187.43212890625 56.28128433227539 4421.49072265625 56.28266906738281 4701.9912109375 56.2854118347168 12232.892578125 56.28947448730469 5972.275390625 56.29769515991211 9745.001953125 56.310237884521484 5054.82080078125 61.25050354003906 4375.02734375 69.22663879394531 3811.979736328125 69.54165649414062 3894.240478515625 72.16800689697266 4607.92578125 72.17308044433594 11170.9482421875 72.1828842163086 4276.77783203125 72.18661499023438 13941.4482421875 72.19131469726562 17950.001953125 72.19783782958984 11846.76171875 72.20355224609375 8207.125 72.20703887939453 10321.328125 72.21334838867188 6672.66357421875 72.21905517578125 11607.71484375 72.2264404296875 17913.724609375 72.2321548461914 6049.1552734375 72.23603820800781 7941.54052734375 72.23904418945312 8859.08203125 72.24302673339844 8045.81591796875 72.25165557861328 5295.138671875 72.254150390625 3806.86279296875 72.2582015991211 7994.24072265625 72.26519775390625 7017.27197265625 72.27002716064453 6372.36328125 72.27572631835938 5069.2353515625 72.28240203857422 7715.994140625 72.28778076171875 5551.4365234375 72.2955322265625 4512.60546875 85.19440460205078 14252.9453125 88.32994079589844 4138.60546875 95.8314208984375 3768.3408203125 96.07820129394531 4237.02978515625 96.09874725341797 7526.76123046875 96.10651397705078 13167.16015625 96.12059783935547 10137.1826171875 96.13604736328125 5963.080078125 96.14807891845703 6377.087890625 96.16049194335938 12017.90234375 96.17556762695312 6913.7578125 96.18611145019531 5315.31298828125 96.19326782226562 3757.5185546875 96.20410919189453 4556.4970703125 96.21170043945312 6101.02734375 96.22084045410156 5140.228515625 96.23129272460938 4759.58056640625 96.23917388916016 5102.5029296875 96.2471923828125 4784.12353515625 115.01163482666016 3678.216552734375 116.01026916503906 4387.2333984375 117.78034973144531 3466.150146484375 120.08287811279297 4332.01025390625 134.0372314453125 41096.83203125 134.2334747314453 8338.2353515625 134.2593231201172 4815.236328125 134.27061462402344 5524.728515625 134.2882080078125 6512.599609375 134.31207275390625 5067.20751953125 134.3256072998047 5880.0439453125 134.3367156982422 4212.1875 134.34800720214844 4367.552734375 134.38241577148438 3886.465576171875 134.392822265625 4221.49072265625 139.27774047851562 3491.469482421875 146.20924377441406 4732.0498046875 149.06053161621094 8451.955078125 164.07704162597656 4013.431884765625 165.9575653076172 4822.9951171875 166.66506958007812 4971.4638671875 173.5134735107422 3890.333251953125 173.51953125 3591.771484375 178.02691650390625 249289.265625 192.25331115722656 8399.748046875 192.5821075439453 4416.31201171875 197.42755126953125 4157.36181640625 198.43234252929688 3493.794677734375 199.5333709716797 7878.96240234375 200.46766662597656 4304.91796875 200.4884490966797 8452.787109375 200.50192260742188 10366.029296875 200.5812530517578 9552.1044921875 200.62294006347656 4837.6787109375 200.64425659179688 5486.1767578125 200.67276000976562 12418.71484375 200.69923400878906 6746.4365234375 200.75460815429688 4572.0048828125 200.77711486816406 5027.01171875 201.00387573242188 4400.626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676182 PEPMASS=387.108063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676182 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676182 SCANS=998 96.06848907470703 5719.3505859375 96.0766372680664 7829.98779296875 96.08684539794922 8499.52734375 96.0928726196289 11651.435546875 96.10210418701172 8632.2724609375 96.10518646240234 10011.66015625 96.11212158203125 4018.7021484375 96.11951446533203 5162.58349609375 96.12389373779297 4960.91259765625 96.1305160522461 6131.4326171875 96.13948822021484 9330.3876953125 96.14775848388672 6906.64208984375 96.16735076904297 4748.0107421875 96.17414093017578 4992.47900390625 96.18521881103516 8608.74609375 96.19539642333984 5560.2265625 96.21248626708984 4483.69677734375 96.24138641357422 4508.58154296875 99.13922119140625 3426.767333984375 106.40046691894531 3901.9873046875 107.91952514648438 4432.27880859375 118.6820297241211 4202.40380859375 131.2149658203125 6184.93359375 134.1753387451172 6411.79931640625 134.2047882080078 8798.6357421875 134.22315979003906 8806.9560546875 134.24766540527344 9533.9697265625 134.28196716308594 6199.5859375 134.30055236816406 6564.17236328125 134.30978393554688 4644.93359375 134.38966369628906 4060.474853515625 137.7971954345703 5581.86083984375 151.4918212890625 4579.83642578125 173.53126525878906 3965.00146484375 187.58045959472656 3442.70263671875 198.7461700439453 6189.01123046875 199.5316162109375 8730.666015625 200.4457550048828 9265.900390625 200.47079467773438 10066.509765625 200.4945831298828 7903.93603515625 200.503662109375 7714.9423828125 200.53082275390625 10277.8251953125 200.5831298828125 6087.06494140625 200.60162353515625 6193.94873046875 200.63381958007812 10252.7265625 200.7162628173828 6914.7890625 205.8441162109375 7225.74658203125 259.34075927734375 4356.93505859375 260.52294921875 9501.28515625 266.1271057128906 3583.7607421875 271.1405334472656 11051.0234375 283.86279296875 12679.908203125 331.3356018066406 5133.28662109375 331.4230041503906 4989.375 331.5308837890625 6052.2802734375 331.6954345703125 5304.8232421875 331.8601379394531 5174.41064453125 340.27593994140625 9008.634765625 340.81451416015625 26862.291015625 340.9232482910156 5104.375 354.14202880859375 14756.0712890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676183 PEPMASS=193.050339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676183 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676183 SCANS=962 56.002967834472656 4511.3291015625 56.00628662109375 5157.7119140625 56.0151252746582 13584.513671875 56.018306732177734 15666.8359375 56.021484375 13580.166015625 56.02495193481445 6034.40478515625 56.02745056152344 26820.6171875 56.030487060546875 18605.814453125 56.0335807800293 20734.357421875 56.03810501098633 14359.068359375 56.04069137573242 7416.45703125 56.042293548583984 15049.109375 56.048004150390625 20183.669921875 56.05133819580078 19961.2265625 56.05595779418945 13599.4521484375 56.060604095458984 13214.783203125 56.066837310791016 16827.26953125 56.072967529296875 11299.2587890625 56.0764045715332 8309.8486328125 56.07919692993164 6180.83544921875 56.08197021484375 12490.80078125 56.08556365966797 8700.275390625 56.089717864990234 8221.2060546875 56.093902587890625 17495.439453125 56.097747802734375 4313.9599609375 56.10140609741211 7898.71728515625 56.1060676574707 11954.099609375 56.11398696899414 4335.3193359375 56.11887741088867 10118.7265625 56.125885009765625 4978.1513671875 56.13077163696289 5494.2919921875 59.92972183227539 3580.304443359375 71.94579315185547 8057.361328125 71.95024871826172 10172.90625 71.95453643798828 5358.42919921875 71.95935821533203 10108.1953125 71.96182250976562 11576.966796875 71.9681396484375 16671.6796875 71.9725570678711 7323.4931640625 71.97787475585938 8807.1005859375 71.98107147216797 6836.859375 71.9883041381836 13375.728515625 71.99832153320312 13135.6220703125 72.00601196289062 9016.435546875 72.01972198486328 3941.16162109375 72.02518463134766 9579.1689453125 72.03285217285156 9962.8515625 72.03783416748047 8382.8330078125 72.04315185546875 5640.134765625 72.05071258544922 6564.19482421875 72.05524444580078 8539.798828125 72.06173706054688 4294.8115234375 72.0680160522461 6570.57861328125 72.07271575927734 4977.359375 72.07424926757812 4809.92724609375 72.07928466796875 4795.3212890625 72.08624267578125 4663.42138671875 73.24553680419922 3414.27880859375 82.62646484375 4429.80078125 85.19599151611328 4275.87158203125 85.20124816894531 12587.65625 86.74333953857422 4252.43603515625 88.3507308959961 5245.00146484375 95.77993774414062 5011.75341796875 95.78744506835938 4424.07177734375 95.80029296875 5799.28955078125 95.80731964111328 11363.064453125 95.81453704833984 6596.99609375 95.82035827636719 6177.02392578125 95.83049774169922 9175.0869140625 95.8393783569336 5511.61376953125 95.8544692993164 10552.181640625 95.86913299560547 4866.34716796875 95.87584686279297 6353.8603515625 95.89595031738281 7702.8203125 95.9021224975586 7977.27880859375 95.90849304199219 9871.5224609375 95.92431640625 3281.07373046875 95.92933654785156 5305.40966796875 95.95631408691406 5263.513671875 95.98334503173828 4010.010498046875 97.47740173339844 4333.9404296875 101.00437927246094 3662.834228515625 102.68807983398438 4332.81689453125 103.6692123413086 4845.6435546875 121.02965545654297 7843.81884765625 125.17155456542969 4675.60400390625 133.7993927001953 5671.14208984375 133.81178283691406 7507.06982421875 133.82232666015625 6775.12158203125 133.8402557373047 7313.85693359375 133.85809326171875 6903.2060546875 133.8745574951172 8601.083984375 133.90069580078125 8115.23046875 133.91293334960938 9532.2607421875 133.95895385742188 10599.4794921875 134.03729248046875 431420.5 135.11814880371094 5689.08447265625 137.0244598388672 16683.8125 137.81918334960938 4714.9365234375 148.01840209960938 4166.078125 149.060791015625 112865.109375 157.80223083496094 4094.26123046875 177.9294891357422 4615.671875 177.9362030029297 4787.34375 177.9439697265625 5521.07763671875 177.95309448242188 6659.61181640625 177.96568298339844 7901.70361328125 177.9711151123047 7870.61865234375 177.97984313964844 10361.8916015625 177.98863220214844 11977.6806640625 178.00132751464844 13801.5712890625 178.0269012451172 2528297.0 178.0577850341797 10951.54296875 178.0665283203125 13560.2822265625 178.0797119140625 11217.3134765625 178.08831787109375 10405.3115234375 178.1006622314453 6408.08837890625 178.10914611816406 7528.2509765625 178.12254333496094 5619.7265625 178.13812255859375 4948.2119140625 178.15289306640625 6453.8564453125 192.28805541992188 4947.49853515625 199.57420349121094 9376.46875 199.86585998535156 5970.46826171875 199.89013671875 4653.0048828125 199.9017791748047 7354.93505859375 199.9231414794922 5890.67919921875 199.94960021972656 7035.24365234375 199.98263549804688 8721.59765625 200.0510711669922 10435.7412109375 200.1339111328125 9540.5908203125 200.2174530029297 5302.90771484375 200.3745574951172 3477.72265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676184 PEPMASS=193.050201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676184 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676184 SCANS=970 56.07605743408203 5416.98876953125 56.079254150390625 5761.6572265625 56.08466339111328 9498.0263671875 56.0882682800293 16423.669921875 56.09099197387695 18882.181640625 56.09662628173828 11154.9228515625 56.102455139160156 28623.5625 56.10654830932617 8027.83935546875 56.10918045043945 10938.103515625 56.1123161315918 24380.353515625 56.114891052246094 8754.375 56.11745071411133 11454.4560546875 56.12223815917969 20886.259765625 56.12474060058594 25258.341796875 56.13454818725586 11935.9296875 56.141082763671875 12195.056640625 56.14384078979492 11381.55078125 56.146697998046875 16924.9453125 56.15192794799805 9044.28125 56.15385055541992 13308.2109375 56.158504486083984 18344.41796875 56.16596984863281 9421.16015625 56.17025375366211 12239.4169921875 56.178627014160156 10708.666015625 56.18252944946289 10031.8544921875 56.19124221801758 7439.30859375 56.19438934326172 7596.60791015625 56.20335006713867 4589.56396484375 56.20671463012695 5064.8818359375 56.21537399291992 5228.43017578125 56.21872329711914 5585.4326171875 63.05218505859375 4628.900390625 67.66277313232422 4090.10546875 72.0353775024414 5378.22119140625 72.03993225097656 11051.041015625 72.04352569580078 5313.8701171875 72.0574951171875 18572.349609375 72.06549835205078 5731.408203125 72.07054138183594 11923.2646484375 72.0746078491211 7074.9609375 72.08158111572266 13365.060546875 72.08515167236328 11669.607421875 72.08900451660156 11913.3212890625 72.09254455566406 6479.32373046875 72.0987548828125 6577.06689453125 72.10389709472656 7527.75537109375 72.11089324951172 11519.853515625 72.11687469482422 8677.986328125 72.12076568603516 11034.7099609375 72.12797546386719 5885.47802734375 72.13378143310547 5334.16552734375 72.13813781738281 5522.2958984375 72.14088439941406 4250.72216796875 72.14774322509766 7187.41796875 72.15061950683594 7770.642578125 72.16767120361328 6096.60302734375 76.29450225830078 3364.825439453125 76.95946502685547 3866.52783203125 85.2081527709961 12815.8818359375 87.00020599365234 4518.49462890625 88.01085662841797 4060.801513671875 88.36507415771484 5228.91552734375 95.90101623535156 5352.51611328125 95.90687561035156 4639.45458984375 95.91897583007812 5249.78857421875 95.93299865722656 13483.380859375 95.94730377197266 7099.5927734375 95.95902252197266 8175.8076171875 95.96473693847656 7700.4443359375 95.98180389404297 8617.1923828125 95.9912338256836 8013.87939453125 96.00128936767578 5962.005859375 96.00848388671875 5697.48583984375 96.01914978027344 8457.162109375 96.02977752685547 5989.69091796875 96.04449462890625 5276.54736328125 96.05706787109375 4700.03515625 97.64387512207031 4349.90185546875 98.69447326660156 4010.276123046875 106.62619018554688 4083.484619140625 115.62677764892578 4254.42919921875 116.05933380126953 4005.284423828125 121.02948760986328 13834.6103515625 121.31230926513672 3885.171142578125 131.21304321289062 5886.03515625 133.97845458984375 10818.5634765625 133.98773193359375 6164.69482421875 134.0194091796875 6886.7763671875 134.02296447753906 10005.8095703125 134.03726196289062 581657.375 134.05747985839844 14516.7109375 134.07318115234375 6951.72314453125 134.08094787597656 7077.96435546875 134.09246826171875 5217.08203125 134.13685607910156 4410.95751953125 137.0245819091797 30648.005859375 137.8467559814453 4042.9443359375 148.1651611328125 3817.6162109375 149.06082153320312 164176.8125 166.79345703125 7287.20166015625 177.21636962890625 4993.447265625 177.87916564941406 5207.7587890625 177.8934326171875 7055.87255859375 177.9019317626953 5705.154296875 177.9144744873047 5995.43115234375 177.92153930664062 7007.55908203125 177.93043518066406 8916.5751953125 177.9442901611328 10011.7236328125 177.95877075195312 12134.3583984375 177.97198486328125 12959.5556640625 177.9805908203125 17845.02734375 177.99343872070312 17371.517578125 178.00010681152344 17908.14453125 178.02687072753906 3447319.25 178.05838012695312 20579.7734375 178.06564331054688 17577.0390625 178.07945251464844 14016.107421875 178.08680725097656 12489.87109375 178.10096740722656 10865.9951171875 178.10858154296875 10112.25 178.11753845214844 7768.4140625 178.1302947998047 8747.9169921875 178.1448516845703 6836.6884765625 178.15391540527344 4414.44140625 178.1875762939453 3971.68115234375 192.27810668945312 5658.419921875 194.13108825683594 4750.01220703125 198.5086669921875 4145.93408203125 199.62081909179688 8350.9599609375 200.11666870117188 5609.95361328125 200.1326904296875 8111.5859375 200.17153930664062 6481.72021484375 200.19700622558594 10187.9853515625 200.2167205810547 5920.796875 200.25599670410156 11714.24609375 200.2989044189453 10169.72265625 200.38279724121094 8252.658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676185 PEPMASS=193.050568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676185 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676185 SCANS=987 54.10688018798828 4175.28173828125 54.11859893798828 10665.8212890625 54.1212158203125 13331.2587890625 54.12464904785156 5725.91357421875 54.12959671020508 21162.5625 54.13241195678711 24255.28515625 54.136497497558594 6103.99755859375 54.13840103149414 16555.55078125 54.143341064453125 30860.169921875 54.146854400634766 10445.646484375 54.15041732788086 28961.876953125 54.153564453125 6117.10009765625 54.15700149536133 15491.3759765625 54.16057586669922 13573.17578125 54.16358184814453 15100.638671875 54.167205810546875 14931.3984375 54.17014694213867 19266.5703125 54.17426681518555 11730.0009765625 54.18003845214844 8810.0322265625 54.184017181396484 16715.01171875 54.19002914428711 10655.4453125 54.19267272949219 11226.087890625 54.19583511352539 11385.9482421875 54.20050048828125 10683.0009765625 54.20161819458008 11297.94140625 54.204498291015625 11069.2421875 54.208160400390625 8277.3154296875 54.2132453918457 11722.5341796875 54.216163635253906 10762.013671875 54.220088958740234 5653.8056640625 54.22327423095703 5288.7421875 54.225074768066406 7685.10693359375 54.227752685546875 8057.98095703125 54.231483459472656 3810.3564453125 54.23466110229492 5039.81982421875 54.236534118652344 8359.8544921875 54.23942565917969 5063.15478515625 54.2455940246582 6030.96533203125 54.24831008911133 4445.67822265625 69.50505065917969 4682.919921875 69.50860595703125 7538.568359375 69.51339721679688 3620.0966796875 69.52521514892578 12915.9970703125 69.53002166748047 7205.9755859375 69.54100799560547 23359.466796875 69.54605102539062 7677.982421875 69.55126190185547 17895.44921875 69.55744171142578 5675.36328125 69.56117248535156 6889.94970703125 69.56536102294922 6214.74560546875 69.56924438476562 10539.2880859375 69.57516479492188 8843.9951171875 69.57970428466797 7403.361328125 69.58583068847656 9289.109375 69.59512329101562 8124.40771484375 69.59990692138672 8361.4326171875 69.60603332519531 6535.21875 69.60906219482422 6851.11767578125 69.61263275146484 8019.09033203125 69.62184143066406 7743.37841796875 69.62590789794922 5633.7626953125 69.63700103759766 5601.685546875 69.64276885986328 5056.8271484375 69.65961456298828 4895.9033203125 69.6637191772461 4146.45361328125 70.70252990722656 3591.486572265625 85.33058166503906 6322.55859375 85.33766174316406 12746.1875 85.35175323486328 4611.0927734375 92.55488586425781 4967.900390625 92.56116485595703 5244.09521484375 92.5784683227539 14088.771484375 92.58419799804688 12908.2138671875 92.59425354003906 7519.9228515625 92.59807586669922 7480.0712890625 92.61495971679688 6061.1865234375 92.62108612060547 8957.3212890625 92.63180541992188 7297.64599609375 92.63377380371094 7182.85107421875 92.64702606201172 7199.4345703125 92.66177368164062 7005.51904296875 92.67776489257812 6811.8076171875 92.68302154541016 4063.58544921875 92.70343780517578 7349.93505859375 92.70843505859375 5619.53466796875 92.72883605957031 4722.34326171875 95.18571472167969 4117.466796875 95.6548080444336 3548.22119140625 102.8279037475586 3962.464111328125 129.13992309570312 3690.80517578125 129.26124572753906 4243.0185546875 129.29122924804688 4798.71044921875 129.3022003173828 10105.4853515625 129.3252410888672 6230.0380859375 129.33529663085938 4338.2861328125 129.3428497314453 5369.75244140625 129.3509979248047 7542.59130859375 129.36268615722656 8450.572265625 129.3870391845703 6184.4443359375 129.41139221191406 4212.2099609375 129.45571899414062 7582.1044921875 131.17208862304688 5132.3271484375 134.03750610351562 217185.296875 137.02406311035156 10157.3310546875 149.06088256835938 52461.62109375 167.1207275390625 5176.43798828125 167.84315490722656 4373.1865234375 177.94374084472656 4882.16650390625 177.95140075683594 5228.20361328125 177.96548461914062 5452.732421875 177.97073364257812 5124.08056640625 177.98020935058594 9779.2138671875 177.99444580078125 10806.1171875 178.02719116210938 1852839.5 178.05397033691406 8796.228515625 178.0662841796875 9567.7578125 178.07928466796875 6798.14453125 178.0876007080078 7904.8505859375 178.09622192382812 5164.9111328125 192.18832397460938 3478.851806640625 192.2166748046875 4395.81201171875 193.1313018798828 5383.740234375 193.14910888671875 9857.509765625 193.20834350585938 10107.466796875 193.21875 8196.3095703125 193.2880401611328 5437.98681640625 193.30908203125 10105.7802734375 193.33946228027344 5166.48828125 193.36587524414062 6726.29296875 193.38829040527344 6923.62841796875 193.465087890625 4067.318359375 199.32015991210938 5505.4462890625 200.15855407714844 8672.8134765625 204.1425018310547 3654.130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676186 PEPMASS=193.050629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676186 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676186 SCANS=988 53.076107025146484 3567.447265625 54.05229187011719 6374.41015625 54.05487060546875 8167.88427734375 54.057979583740234 8455.4990234375 54.06137466430664 8344.0009765625 54.063697814941406 13710.54296875 54.066341400146484 23066.548828125 54.06816864013672 22181.28515625 54.07307815551758 21548.23828125 54.075706481933594 15329.5986328125 54.07929611206055 18930.580078125 54.084651947021484 23852.1875 54.08727264404297 6024.77392578125 54.08937072753906 25883.447265625 54.091793060302734 15568.4892578125 54.09714889526367 25614.689453125 54.099674224853516 23497.302734375 54.1024284362793 10206.0048828125 54.10630798339844 4668.25537109375 54.11468505859375 12757.720703125 54.11796951293945 8569.7255859375 54.12076950073242 14985.3408203125 54.12271499633789 12921.9892578125 54.12628936767578 17070.138671875 54.12847137451172 7000.08984375 54.13207244873047 12234.6201171875 54.13532638549805 7251.8173828125 54.137935638427734 11731.365234375 54.14274215698242 12364.5302734375 54.1473388671875 8393.03515625 54.14975357055664 6496.8056640625 54.1541862487793 11093.96875 54.1589241027832 8134.9306640625 54.16169738769531 5267.33740234375 54.1634635925293 4752.216796875 54.16600799560547 10775.1953125 54.170677185058594 5216.14306640625 54.17707443237305 7774.7080078125 54.18699264526367 5212.5263671875 54.1890869140625 4430.05029296875 60.79465866088867 3917.257568359375 61.561588287353516 3631.668701171875 63.192535400390625 3945.406005859375 65.17296600341797 4511.7109375 69.42218017578125 5516.478515625 69.4254379272461 5745.44873046875 69.4348373413086 5811.13916015625 69.43926239013672 9630.9052734375 69.44263458251953 12054.9931640625 69.44660186767578 4511.5263671875 69.44901275634766 6266.71142578125 69.45213317871094 9344.2138671875 69.45907592773438 14347.51171875 69.46639251708984 12355.1591796875 69.47290802001953 7081.7978515625 69.48403930664062 16206.306640625 69.48948669433594 7378.77197265625 69.49243927001953 9111.015625 69.50145721435547 6896.80810546875 69.5052261352539 4450.5927734375 69.50968933105469 10724.8525390625 69.51392364501953 4144.3427734375 69.5184097290039 11989.7744140625 69.52279663085938 8218.46875 69.52710723876953 7275.041015625 69.53112030029297 4920.87939453125 69.534912109375 7015.3837890625 69.540283203125 8665.3212890625 69.54487609863281 5816.05810546875 69.56128692626953 6397.90478515625 69.5653076171875 4415.21337890625 72.498779296875 3606.74951171875 85.33072662353516 11768.5751953125 88.59029388427734 6162.24365234375 92.44449615478516 5456.9150390625 92.4492416381836 4656.24462890625 92.45828247070312 5633.90966796875 92.4705581665039 11421.2919921875 92.48473358154297 10890.3623046875 92.49526977539062 6054.94873046875 92.49996948242188 8501.5224609375 92.50624084472656 5568.1650390625 92.52000427246094 9490.630859375 92.52796173095703 6029.3984375 92.53502655029297 5905.59814453125 92.54673767089844 6845.5537109375 92.55303955078125 7847.81005859375 92.56233978271484 6843.99755859375 92.56706237792969 4205.03515625 92.57786560058594 6860.1025390625 92.59012603759766 5284.333984375 92.59346771240234 5410.89404296875 92.60311126708984 4262.6689453125 92.6156005859375 4352.86865234375 92.61919403076172 4494.0947265625 92.62893676757812 4047.6552734375 92.64539337158203 5994.390625 95.01885223388672 4410.58203125 101.3570556640625 3957.682861328125 110.39845275878906 4824.81396484375 110.56654357910156 3624.052490234375 128.82113647460938 4483.72412109375 129.0851287841797 4098.67529296875 129.14735412597656 11864.677734375 129.16571044921875 4119.6904296875 129.17153930664062 4287.21630859375 129.18658447265625 6834.06640625 129.2071533203125 5128.419921875 129.2246551513672 5723.68701171875 129.24021911621094 6571.55224609375 129.25099182128906 8167.16796875 129.27584838867188 7262.7265625 129.29556274414062 4904.63525390625 134.03756713867188 155431.96875 135.5531463623047 3807.965087890625 137.0254669189453 7335.181640625 149.06106567382812 43685.515625 154.23452758789062 3750.300537109375 167.12655639648438 4741.3564453125 168.06942749023438 4569.0341796875 178.02725219726562 1288866.5 178.05905151367188 7896.0380859375 178.07357788085938 6389.7158203125 178.88980102539062 4062.066162109375 192.9017791748047 10211.7265625 192.9191436767578 10095.9189453125 192.94740295410156 7718.12109375 192.9726104736328 5719.875 192.9909210205078 7054.2158203125 193.02757263183594 5635.86767578125 193.03892517089844 5822.5517578125 193.07603454589844 10999.439453125 193.1331787109375 6239.189453125 193.15164184570312 6720.685546875 193.3102569580078 6587.7509765625 199.32835388183594 6265.91796875 200.1713409423828 10395.3544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676187 PEPMASS=387.109131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676187 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676187 SCANS=989 95.18413543701172 4081.641845703125 98.94502258300781 3524.08935546875 101.23350524902344 4056.223876953125 107.46456146240234 4074.927001953125 109.16250610351562 3938.150390625 112.7691421508789 3747.041748046875 118.99905395507812 5153.40625 129.15721130371094 9413.1689453125 129.1893310546875 3943.9658203125 129.20269775390625 10205.283203125 129.22840881347656 4979.12060546875 129.24386596679688 6347.32177734375 129.30621337890625 6462.96337890625 152.74267578125 4804.4892578125 153.1233367919922 3919.6142578125 190.20851135253906 4884.96142578125 191.06475830078125 4910.18798828125 191.080078125 10872.67578125 191.09715270996094 15367.70703125 191.1098175048828 16133.076171875 191.1246795654297 14057.1396484375 191.14291381835938 10169.3701171875 192.20718383789062 4307.4091796875 192.92356872558594 10800.4287109375 192.96229553222656 6867.2734375 192.9895477294922 10182.5029296875 193.04603576660156 5575.7197265625 193.08839416503906 8150.2587890625 193.1656036376953 8883.16796875 193.24771118164062 4843.64794921875 193.32008361816406 5167.90234375 199.3271484375 7205.2431640625 200.1723175048828 9815.572265625 206.33071899414062 6886.3759765625 211.759521484375 3478.597412109375 232.61917114257812 4996.08544921875 248.1750946044922 4454.3291015625 261.138427734375 8428.365234375 271.0429992675781 9873.7353515625 283.86328125 24280.59375 289.7607421875 4696.18408203125 319.0015563964844 5769.24853515625 319.04119873046875 4804.078125 319.2144470214844 6104.81982421875 319.5396728515625 4205.71435546875 341.0790100097656 11563.0966796875 341.2354431152344 5182.76171875 341.29547119140625 5083.634765625 341.3472595214844 25913.38671875 349.1466369628906 5337.1708984375 354.0131530761719 11944.11328125 395.6632385253906 4954.87744140625 396.9355163574219 4402.876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676188 PEPMASS=193.050568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_4methoxy_cinnamic_IsoFerulic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_4methoxy_cinnamic_IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676188 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676188 SCANS=972 54.01079177856445 4290.9501953125 54.01313400268555 5849.9091796875 54.0157356262207 10254.91015625 54.018165588378906 4389.11376953125 54.01967239379883 4101.4091796875 54.022220611572266 10094.732421875 54.02457809448242 19689.015625 54.027244567871094 23824.51171875 54.03213119506836 16847.62109375 54.03567886352539 12271.326171875 54.03917694091797 22531.341796875 54.0439338684082 30822.8359375 54.04848098754883 25089.744140625 54.05029296875 12429.2138671875 54.052650451660156 6772.875 54.054630279541016 7852.7314453125 54.057762145996094 13776.068359375 54.0600471496582 13804.08984375 54.062705993652344 11572.759765625 54.07159423828125 24414.8984375 54.07526397705078 10692.0 54.07855987548828 8376.806640625 54.083126068115234 22504.275390625 54.08689880371094 7086.12451171875 54.090782165527344 9932.068359375 54.096275329589844 13529.248046875 54.102561950683594 6478.6171875 54.10538101196289 4553.9775390625 54.107906341552734 16921.78515625 54.11207962036133 8378.0068359375 54.116275787353516 3712.42724609375 54.11947250366211 11255.2001953125 54.12162399291992 7600.0107421875 54.1283073425293 5462.43017578125 54.13115692138672 10219.1787109375 54.13602828979492 3979.312255859375 54.14274978637695 7194.80859375 54.154396057128906 5219.1083984375 54.33363342285156 3625.632080078125 56.97358703613281 4447.56494140625 57.30506896972656 4032.84375 60.78116226196289 4203.6162109375 62.097084045410156 3870.982177734375 63.31640625 4002.059814453125 66.45771026611328 3908.12890625 69.36824798583984 4989.08837890625 69.37279510498047 3587.957275390625 69.37557983398438 4002.45068359375 69.38540649414062 5006.046875 69.38874053955078 8632.5625 69.3924789428711 14184.4228515625 69.39933776855469 9894.25390625 69.4043960571289 10185.2841796875 69.4092788696289 19521.48828125 69.41363525390625 8026.1708984375 69.41693115234375 10497.232421875 69.42052459716797 8324.294921875 69.42280578613281 12846.333984375 69.42684936523438 7084.15283203125 69.4295654296875 6980.22607421875 69.44087982177734 5935.033203125 69.4518051147461 13519.576171875 69.46752166748047 5259.32958984375 69.47274780273438 11667.5224609375 69.47677612304688 3945.380126953125 69.48236846923828 4603.798828125 69.49000549316406 10812.3095703125 69.4996566772461 6027.27001953125 69.50651550292969 7305.91552734375 69.51517486572266 4775.45166015625 69.54059600830078 4936.9521484375 69.6663818359375 5827.265625 83.71012878417969 3401.52099609375 85.33839416503906 12120.291015625 91.32184600830078 4561.57666015625 92.37654113769531 7068.90673828125 92.38208770751953 5304.37939453125 92.39608001708984 3884.416015625 92.40290832519531 13490.2626953125 92.41399383544922 10106.26171875 92.423828125 12088.076171875 92.44996643066406 6978.423828125 92.45915222167969 10224.7763671875 92.46589660644531 9272.2529296875 92.47567749023438 6525.470703125 92.5011978149414 7767.80859375 92.50560760498047 5710.54150390625 92.51492309570312 4956.2666015625 92.53131866455078 6624.5771484375 92.55633544921875 5154.15673828125 95.15341186523438 5915.43359375 129.0185546875 3702.31005859375 129.0547637939453 9481.896484375 129.07427978515625 7943.75341796875 129.08267211914062 6077.62060546875 129.09658813476562 6692.84033203125 129.1194610595703 6064.17431640625 129.12677001953125 7346.609375 129.14071655273438 7305.0244140625 129.1732177734375 8430.416015625 129.2156524658203 5071.91015625 129.22230529785156 3426.39599609375 131.13037109375 4178.791015625 134.0375213623047 320637.1875 137.02488708496094 19243.603515625 144.6036834716797 3517.30615234375 149.06109619140625 83378.6484375 150.2797393798828 4107.88623046875 163.09866333007812 4041.6884765625 171.08029174804688 4415.9072265625 171.3230438232422 4703.14794921875 177.85118103027344 4314.8740234375 177.9007110595703 5020.59033203125 177.90882873535156 5167.5126953125 177.93043518066406 8401.556640625 177.94366455078125 7101.3779296875 177.9508819580078 7512.88134765625 177.957763671875 8079.83642578125 177.96556091308594 9625.9580078125 177.9707489013672 9170.9580078125 177.9800567626953 13074.0625 177.994384765625 16176.814453125 178.02719116210938 2845432.0 178.05886840820312 15168.6376953125 178.0734100341797 16373.9794921875 178.08633422851562 9024.4453125 178.09471130371094 10787.5205078125 178.1089630126953 8229.4052734375 178.12313842773438 7418.345703125 178.12942504882812 5761.13037109375 178.1383819580078 5838.197265625 183.40292358398438 3989.49609375 192.15167236328125 7716.71533203125 192.76315307617188 12383.6796875 192.79763793945312 5960.0126953125 192.85455322265625 6550.4423828125 192.8778839111328 9978.248046875 192.89907836914062 5678.81640625 192.9203338623047 7184.37451171875 192.96286010742188 6411.044921875 192.98020935058594 9963.0009765625 192.99847412109375 5310.46630859375 193.0598602294922 7932.44580078125 200.1790313720703 8414.2978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676189 PEPMASS=147.030579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676189 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676189 SCANS=123 51.588722229003906 4768.0859375 51.59162902832031 3232.313720703125 51.59678649902344 8781.755859375 51.59940719604492 17123.701171875 51.60239028930664 12752.4013671875 51.60455322265625 9801.369140625 51.60807800292969 17335.92578125 51.610042572021484 32239.099609375 51.61330795288086 28272.18359375 51.61530685424805 18241.484375 51.620079040527344 25968.623046875 51.62348556518555 18804.955078125 51.625064849853516 20508.798828125 51.62710952758789 24553.490234375 51.629581451416016 16353.42578125 51.63404846191406 37914.9609375 51.63670349121094 18679.169921875 51.6401252746582 34026.28125 51.64259719848633 16455.990234375 51.645164489746094 22242.447265625 51.64814376831055 7433.326171875 51.65183639526367 16206.6220703125 51.65777587890625 19300.876953125 51.66065216064453 17826.998046875 51.6623420715332 14479.216796875 51.664390563964844 15871.421875 51.667205810546875 15981.9765625 51.672279357910156 14831.0166015625 51.677249908447266 21844.330078125 51.68243408203125 9518.658203125 51.68349838256836 10134.8798828125 51.68783950805664 21843.935546875 51.69293975830078 8518.486328125 51.694297790527344 7438.021484375 51.698665618896484 18330.900390625 51.702823638916016 3181.220947265625 51.70552444458008 6414.14892578125 51.709224700927734 13330.166015625 51.71465301513672 5134.47802734375 51.71660232543945 5754.64794921875 51.72029113769531 11772.119140625 51.72773742675781 4982.443359375 51.73076248168945 6016.8251953125 51.73293685913086 3853.046142578125 51.741966247558594 4865.68896484375 52.06840133666992 4103.109375 56.37440490722656 3903.935546875 57.37718200683594 3361.19921875 58.367652893066406 4628.1201171875 58.37541198730469 3696.998291015625 59.01494598388672 3558.839111328125 61.62993621826172 3913.248779296875 62.63869857788086 4166.619140625 62.72756576538086 3831.881103515625 62.7736930847168 3358.514892578125 65.89300537109375 4889.9052734375 66.2842025756836 11083.126953125 66.28887939453125 13749.2373046875 66.2923583984375 18106.251953125 66.29946899414062 17120.1015625 66.30601501464844 16848.970703125 66.3086166381836 13023.5927734375 66.3154296875 10297.4111328125 66.3221435546875 20594.875 66.3250732421875 17547.279296875 66.33216094970703 8026.81640625 66.33871459960938 12002.5419921875 66.34254455566406 5917.15283203125 66.34575653076172 9665.34765625 66.3508071899414 6728.423828125 66.35505676269531 12503.603515625 66.3669662475586 11569.93359375 66.37109375 7745.1279296875 66.3823471069336 12937.3984375 66.38807678222656 6105.35302734375 66.3936767578125 5079.0263671875 66.39751434326172 9900.12890625 66.40367126464844 5744.29248046875 66.40946960449219 4320.91748046875 66.41371154785156 8066.28564453125 66.42973327636719 7513.779296875 66.44534301757812 5568.751953125 70.9657211303711 9940.455078125 73.35070037841797 4037.865966796875 74.95154571533203 3772.586669921875 78.87405395507812 3982.77392578125 80.4573974609375 4661.2548828125 80.5843734741211 4462.15625 80.60125732421875 3874.13916015625 80.6030502319336 3912.792724609375 84.9532470703125 9080.45703125 84.95536804199219 7541.32861328125 84.99349212646484 13927.0166015625 84.99578857421875 20114.19140625 84.99818420410156 20154.869140625 85.00054931640625 18104.158203125 85.00291442871094 27877.2578125 85.0052490234375 21039.232421875 85.00769805908203 31843.021484375 85.0100326538086 25735.162109375 85.01232147216797 34685.62890625 85.0147933959961 32494.24609375 85.0171127319336 43313.109375 85.01956939697266 53230.1875 85.021728515625 33883.3671875 85.03021240234375 6353796.5 85.03851318359375 40268.86328125 85.04077911376953 32942.27734375 85.04313659667969 39543.5546875 85.04557800292969 41088.08203125 85.04792022705078 31075.322265625 85.05033874511719 34195.8828125 85.05261993408203 24422.634765625 85.05509948730469 27137.880859375 85.05742645263672 18183.263671875 85.05976104736328 24492.244140625 85.5218505859375 5613.56298828125 85.52852630615234 7248.23388671875 85.53301239013672 8509.935546875 85.5411148071289 5707.703125 85.7804946899414 4369.5107421875 87.00950622558594 26700.24609375 88.24417877197266 6264.43408203125 88.25088500976562 11648.8369140625 88.26129913330078 10967.587890625 88.2662353515625 11927.513671875 88.27625274658203 13221.306640625 88.28873443603516 10209.970703125 88.29619598388672 18107.57421875 88.3009033203125 8745.4873046875 88.31011962890625 7298.68310546875 88.32217407226562 10982.8779296875 88.3313217163086 5271.0849609375 88.33496856689453 4610.88427734375 88.34715270996094 11420.76171875 88.35920715332031 6617.23681640625 88.36457061767578 8161.4541015625 88.36772918701172 7294.453125 88.37113189697266 6787.27783203125 88.38338470458984 6579.4248046875 88.38829040527344 6066.62353515625 88.39836883544922 4661.01806640625 88.40716552734375 6495.27880859375 88.41284942626953 5977.193359375 88.42194366455078 4459.029296875 88.43597412109375 5675.11669921875 88.4555892944336 4646.09912109375 88.46066284179688 3960.715576171875 88.4714126586914 3738.966796875 88.9739761352539 5370.53857421875 89.40055847167969 4708.029296875 96.1537857055664 3767.027587890625 106.33918762207031 4193.97509765625 117.293212890625 3872.451904296875 123.24357604980469 5016.720703125 123.25283813476562 6027.533203125 123.26959991455078 8485.0390625 123.28301239013672 9744.1728515625 123.29069519042969 7427.701171875 123.30852508544922 9568.3154296875 123.31825256347656 8455.958984375 123.33935546875 6617.099609375 123.34956359863281 6566.5634765625 123.3603286743164 9640.5263671875 123.36967468261719 3520.6630859375 123.39873504638672 6544.72509765625 123.40950775146484 6591.669921875 123.41238403320312 6601.14111328125 123.44538116455078 5471.7578125 123.46003723144531 4829.35595703125 129.02024841308594 83420.7109375 157.51101684570312 4976.11376953125 157.55796813964844 5248.4228515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676190 PEPMASS=147.030548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676190 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676190 SCANS=110 51.41130065917969 4228.1630859375 51.67108154296875 5524.845703125 51.6735954284668 8729.4599609375 51.67720413208008 9847.2060546875 51.68452835083008 27507.966796875 51.68731689453125 16174.5126953125 51.689266204833984 13139.7880859375 51.691951751708984 24478.892578125 51.6954345703125 34749.890625 51.700382232666016 18134.53125 51.702762603759766 9572.6015625 51.704986572265625 17973.390625 51.70777130126953 30695.3046875 51.71015548706055 26772.9609375 51.715572357177734 36446.28125 51.718605041503906 20830.068359375 51.72174072265625 16378.599609375 51.72404861450195 18518.611328125 51.72749328613281 26758.857421875 51.7325325012207 23376.677734375 51.7360725402832 11598.0986328125 51.73832702636719 18472.47265625 51.743350982666016 18627.419921875 51.74766540527344 9452.1787109375 51.75124740600586 21299.25 51.75409698486328 11805.318359375 51.76003646850586 13392.6611328125 51.76237869262695 23417.146484375 51.770782470703125 16086.203125 51.77315902709961 20519.044921875 51.78160858154297 11814.8701171875 51.783966064453125 19296.087890625 51.792381286621094 9440.9912109375 51.7947998046875 12309.4912109375 51.803348541259766 7691.84228515625 51.80580139160156 7633.7900390625 51.81412124633789 6529.8115234375 51.816410064697266 6958.8349609375 51.824806213378906 4088.999755859375 51.82756805419922 3713.945068359375 52.06719207763672 3382.025634765625 52.07120895385742 3780.974853515625 58.372825622558594 6012.44873046875 62.464698791503906 3676.51708984375 65.89793395996094 4871.33154296875 66.3685073852539 4635.89404296875 66.37479400634766 4233.23046875 66.37889862060547 7832.751953125 66.38351440429688 9513.7880859375 66.39018249511719 6887.33447265625 66.39447784423828 19692.240234375 66.39844512939453 19523.623046875 66.40940856933594 10153.63671875 66.41336822509766 15448.0419921875 66.41931915283203 17897.859375 66.42546844482422 26304.140625 66.42913055419922 11054.82421875 66.43140411376953 6320.9951171875 66.43619537353516 11138.623046875 66.43869018554688 7094.203125 66.44226837158203 13360.2666015625 66.45069122314453 14183.4638671875 66.45743560791016 11016.5830078125 66.46086883544922 6322.21337890625 66.4652328491211 13140.1669921875 66.46990203857422 3705.148681640625 66.47378540039062 10641.3203125 66.47723388671875 6994.6162109375 66.4803237915039 10076.4091796875 66.48567199707031 5825.49267578125 66.48953247070312 11240.6376953125 66.49290466308594 6572.57568359375 66.49584197998047 4759.70947265625 66.50138092041016 5496.54443359375 66.50502014160156 9984.9541015625 66.50859832763672 5916.7744140625 66.51097106933594 4247.16943359375 66.51728057861328 5918.2802734375 66.52124786376953 7777.087890625 66.5367431640625 6037.0927734375 66.5691909790039 3491.676025390625 70.06749725341797 4591.1953125 70.96576690673828 10640.2275390625 74.7127456665039 4356.02978515625 75.12073516845703 3948.911376953125 77.49447631835938 4626.90185546875 80.59188079833984 3962.06787109375 82.25112915039062 3754.151611328125 84.8494644165039 4538.31103515625 84.8513412475586 4521.4013671875 84.91780090332031 8692.6162109375 84.91974639892578 4950.353515625 84.93905639648438 11715.9892578125 84.94110107421875 5296.3369140625 84.95563507080078 12770.62109375 84.9577865600586 8924.33203125 84.96038818359375 8466.1484375 84.96258544921875 11184.669921875 84.96977996826172 15076.2607421875 84.97203063964844 9808.4345703125 84.9792709350586 18291.142578125 84.98147583007812 11888.6474609375 84.9840316772461 17161.736328125 84.9863510131836 17038.833984375 84.98870086669922 16605.955078125 84.99107360839844 22129.61328125 84.99331665039062 14542.4072265625 84.99585723876953 21521.642578125 84.99820709228516 26960.587890625 85.00048828125 20527.728515625 85.00291442871094 28567.73828125 85.00528717041016 26766.228515625 85.00762939453125 32977.2734375 85.01009368896484 36759.890625 85.01243591308594 33427.87109375 85.01466369628906 42382.85546875 85.01724243164062 60434.0390625 85.01937866210938 38316.5546875 85.02180480957031 50616.9375 85.02464294433594 14334.130859375 85.03019714355469 7311026.5 85.03588104248047 29299.65234375 85.03839874267578 33629.4921875 85.0409164428711 64768.6640625 85.04292297363281 34734.35546875 85.04560089111328 46655.33203125 85.0479507446289 44085.37890625 85.05025482177734 32142.638671875 85.05265045166016 28107.453125 85.0550765991211 31877.44921875 85.057373046875 22967.298828125 85.0598373413086 26204.583984375 85.0621566772461 19751.609375 85.06450653076172 20545.63671875 85.06698608398438 25891.455078125 85.06909942626953 13652.4208984375 85.10261535644531 11891.265625 85.10452270507812 5682.525390625 85.51990509033203 4303.0244140625 85.53485107421875 12033.048828125 85.5434799194336 7305.04638671875 86.19172668457031 4423.72119140625 87.0095443725586 29391.876953125 88.3697738647461 7008.2080078125 88.3858871459961 7235.46728515625 88.39273071289062 13939.6123046875 88.39688873291016 13103.2255859375 88.4051284790039 6436.8623046875 88.41888427734375 14056.7890625 88.42889404296875 11526.681640625 88.43511199951172 16198.3349609375 88.43976593017578 10996.841796875 88.45075988769531 11749.537109375 88.45963287353516 6528.46533203125 88.47647857666016 9819.5615234375 88.49568176269531 8561.8896484375 88.50288391113281 9375.48046875 88.50885009765625 6688.31005859375 88.51870727539062 8589.1416015625 88.52726745605469 7848.87890625 88.53362274169922 5839.34814453125 88.55158996582031 6427.955078125 88.97212219238281 5133.92724609375 99.40482330322266 3962.328369140625 108.62779235839844 3673.97607421875 115.54194641113281 4059.473388671875 123.44438934326172 7062.31005859375 123.45343780517578 10030.576171875 123.47042083740234 3902.17236328125 123.49137115478516 11550.041015625 123.50507354736328 8686.408203125 123.5143051147461 4379.75830078125 123.52130126953125 8694.52734375 123.54165649414062 10056.328125 123.55435180664062 5070.7568359375 123.5856704711914 8355.0263671875 123.60507202148438 4273.3876953125 123.62557220458984 6084.90283203125 123.66608428955078 4648.90869140625 125.31575775146484 4068.380615234375 129.0202178955078 96569.1875 133.13201904296875 3484.87548828125 133.2318572998047 3872.97509765625 144.04986572265625 4045.332763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676191 PEPMASS=317.050598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676191 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676191 SCANS=116 80.54022979736328 3612.279296875 80.68722534179688 4202.2255859375 80.71493530273438 3993.975341796875 80.75778198242188 4306.28173828125 85.0300064086914 36015.2578125 85.5350570678711 7627.58935546875 85.54039764404297 12593.7802734375 85.54722595214844 5953.07568359375 85.55448150634766 3402.201904296875 86.05681610107422 3767.691650390625 88.37516784667969 4838.0166015625 88.38088989257812 11090.7685546875 88.39987182617188 10132.7197265625 88.4053726196289 12966.2578125 88.41932678222656 6726.65185546875 88.43177795410156 12953.302734375 88.43655395507812 16329.8935546875 88.4428482055664 9843.58984375 88.44853210449219 7221.54248046875 88.45718383789062 7106.32568359375 88.46381378173828 7876.58544921875 88.46992492675781 8479.2783203125 88.47406005859375 5309.888671875 88.48524475097656 8629.6181640625 88.50084686279297 8465.326171875 88.50991821289062 5235.2177734375 88.51814270019531 5750.5283203125 88.5252914428711 9756.1044921875 88.5431900024414 5126.07177734375 88.54926300048828 7305.703125 88.97279357910156 6236.4697265625 89.13444519042969 3568.657958984375 94.22150421142578 3739.701171875 107.01199340820312 17242.302734375 112.58049774169922 3567.408203125 117.15218353271484 3892.6484375 123.47135162353516 10441.052734375 123.47919464111328 3715.7861328125 123.49577331542969 4606.24560546875 123.50711822509766 13253.9677734375 123.51687622070312 5631.408203125 123.5377426147461 6972.53271484375 123.54985809326172 12251.4677734375 123.56974029541016 6119.0517578125 123.58783721923828 4478.7734375 123.59459686279297 3905.59228515625 123.61196899414062 6276.45654296875 124.3292236328125 3251.904296875 125.022216796875 12311.2744140625 129.84327697753906 3750.313720703125 147.03057861328125 750882.6875 149.82579040527344 3691.890380859375 169.01260375976562 225253.4375 175.08331298828125 4363.05126953125 184.400390625 5679.74609375 184.42446899414062 8771.8701171875 184.44032287597656 8535.1455078125 184.47195434570312 10942.3046875 184.4903564453125 9873.7431640625 184.51951599121094 5673.998046875 184.54603576660156 9843.3046875 184.56402587890625 10912.5146484375 184.5854034423828 6105.70654296875 184.63502502441406 6538.53955078125 184.66064453125 8934.0634765625 184.68130493164062 4316.66162109375 184.7311248779297 6541.62939453125 184.80799865722656 4858.88330078125 192.4611053466797 7406.65869140625 200.13729858398438 6111.6240234375 200.18792724609375 7350.60302734375 201.1419677734375 8478.1240234375 208.26705932617188 4253.6162109375 213.02630615234375 25969.66796875 229.02149963378906 9462.7607421875 251.14675903320312 4362.36669921875 255.0496368408203 72111.734375 261.0315856933594 3755.15478515625 263.5922546386719 7653.18896484375 271.40087890625 8312.66796875 283.39520263671875 3996.789794921875 283.8631896972656 25640.25390625 299.0376281738281 15040.5634765625 304.9795227050781 5180.89111328125 305.0242004394531 3741.968505859375 305.0698547363281 6318.1044921875 305.14776611328125 6174.10498046875 322.4006042480469 4088.3212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676192 PEPMASS=147.030533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676192 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676192 SCANS=114 51.18896484375 4846.697265625 51.67734909057617 5027.6982421875 51.683006286621094 5249.26611328125 51.685237884521484 5966.0107421875 51.68770980834961 7452.52392578125 51.691410064697266 8035.9169921875 51.6936149597168 13739.3701171875 51.69584655761719 12978.7978515625 51.69841003417969 12957.9287109375 51.70366287231445 25026.08984375 51.7059326171875 24257.16015625 51.70920944213867 28944.8828125 51.71403121948242 40198.32421875 51.716312408447266 11266.1416015625 51.717864990234375 8802.4560546875 51.72027587890625 30299.99609375 51.724613189697266 22892.65625 51.727203369140625 33219.55859375 51.73250961303711 19056.923828125 51.7365837097168 12182.5009765625 51.739227294921875 28503.642578125 51.741600036621094 15924.23828125 51.744483947753906 9027.41015625 51.74641036987305 16336.052734375 51.7490234375 24940.5546875 51.75431823730469 12752.0791015625 51.75774383544922 5394.90283203125 51.760658264160156 27378.314453125 51.76443099975586 10526.076171875 51.76753616333008 11434.7587890625 51.772193908691406 19007.505859375 51.77848815917969 20063.23828125 51.78049850463867 11982.251953125 51.783233642578125 16141.0771484375 51.78915786743164 17287.427734375 51.791412353515625 12561.267578125 51.794124603271484 11569.7861328125 51.79994583129883 14863.4482421875 51.80213165283203 9679.7529296875 51.80513381958008 10848.017578125 51.81065368652344 11540.4560546875 51.81324005126953 9696.259765625 51.81604766845703 5316.9951171875 51.821510314941406 8696.3349609375 51.82411193847656 6773.630859375 51.83439254760742 6720.3896484375 52.06745910644531 4690.7666015625 58.36164474487305 4181.53515625 62.829566955566406 4430.85546875 62.843563079833984 3831.960693359375 64.10813903808594 4128.39501953125 64.43270111083984 3683.4736328125 66.39678955078125 7609.23583984375 66.4030532836914 5785.38134765625 66.40743255615234 10852.6083984375 66.41264343261719 19171.78125 66.41941833496094 18080.078125 66.42276763916016 19568.35546875 66.42822265625 13676.08984375 66.42972564697266 13464.96484375 66.43504333496094 15430.0380859375 66.44184875488281 24943.451171875 66.4463119506836 9707.1279296875 66.4535140991211 11612.9658203125 66.45634460449219 6265.77294921875 66.45906829833984 10170.3740234375 66.46305084228516 9535.5205078125 66.47123718261719 13244.88671875 66.4735336303711 15421.86328125 66.48426818847656 5595.6826171875 66.48841094970703 13723.61328125 66.49736022949219 8376.220703125 66.50407409667969 6299.830078125 66.51296997070312 11711.9287109375 66.52333068847656 6273.58447265625 66.5262451171875 5761.12646484375 66.52904510498047 6695.14599609375 66.53947448730469 5316.20556640625 66.54305267333984 5489.44384765625 66.560546875 5438.96337890625 70.96556091308594 10406.787109375 71.91708374023438 5125.802734375 74.97889709472656 3883.35546875 84.9272232055664 4300.9033203125 84.92950439453125 10101.26953125 84.93670654296875 10936.373046875 84.93870544433594 5117.806640625 84.95332336425781 12442.30078125 84.95785522460938 12518.95703125 84.9745864868164 14869.27734375 84.97663879394531 7530.2705078125 84.9911117553711 21154.44921875 84.99346160888672 19447.265625 84.99576568603516 20142.3515625 84.9981918334961 21561.142578125 85.0005111694336 24083.236328125 85.00531005859375 30750.650390625 85.00761413574219 24313.416015625 85.01005554199219 40575.20703125 85.01235961914062 33846.80859375 85.0147705078125 43489.203125 85.0172119140625 52102.8125 85.01937103271484 37808.09765625 85.02196502685547 53541.13671875 85.03020477294922 7229906.0 85.03849029541016 35828.6328125 85.04084777832031 60951.7734375 85.04315948486328 44064.83203125 85.04548645019531 41989.2578125 85.04796600341797 40992.609375 85.05029296875 28264.6015625 85.05269622802734 37278.93359375 85.05494689941406 23358.8828125 85.05745697021484 27470.642578125 85.05977630615234 23504.7421875 85.06461334228516 22229.92578125 85.0668716430664 19354.564453125 85.10499572753906 11957.7919921875 85.10713195800781 9168.6083984375 85.52802276611328 15059.958984375 87.00950622558594 29590.896484375 88.40076446533203 4659.7255859375 88.4044418334961 4707.16796875 88.41075897216797 8192.3212890625 88.41515350341797 7096.4580078125 88.42574310302734 12215.5712890625 88.43791198730469 19651.560546875 88.44944763183594 13524.1220703125 88.45598602294922 11881.2490234375 88.47218322753906 7478.6435546875 88.48015594482422 13048.650390625 88.48756408691406 8151.43896484375 88.49661254882812 6162.39306640625 88.50419616699219 11358.48046875 88.52127075195312 5941.423828125 88.52871704101562 7459.91650390625 88.53221130371094 7628.44970703125 88.55814361572266 8667.6787109375 88.5803451538086 6147.33447265625 88.62976837158203 5841.94287109375 88.97088623046875 4621.0810546875 99.81073760986328 4007.29150390625 101.23042297363281 3432.38671875 105.08415222167969 3601.96728515625 123.47401428222656 6755.72265625 123.48934936523438 7544.21435546875 123.49887084960938 4125.6123046875 123.51124572753906 12653.3369140625 123.52046966552734 8415.630859375 123.53035736083984 11139.3505859375 123.55150604248047 9710.4814453125 123.57368469238281 5858.107421875 123.58169555664062 9417.384765625 123.59773254394531 6196.33935546875 123.6278305053711 7072.93896484375 123.66505432128906 7504.3916015625 127.9833984375 3918.91650390625 129.02023315429688 81937.9609375 133.50994873046875 3927.012451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676193 PEPMASS=317.050446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676193 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676193 SCANS=120 76.17228698730469 3911.2529296875 78.65858459472656 3523.19189453125 79.90873718261719 3447.2890625 81.4566650390625 3554.974609375 83.99464416503906 3812.04736328125 85.02997589111328 41199.62890625 85.52525329589844 3507.572998046875 85.52796173095703 3927.845947265625 85.53911590576172 14004.2783203125 85.55595397949219 4696.91455078125 88.4241714477539 10100.6533203125 88.42748260498047 8065.66552734375 88.44640350341797 14361.6884765625 88.45237731933594 14981.697265625 88.46517944335938 17234.43359375 88.47103118896484 11913.9619140625 88.47627258300781 8584.294921875 88.4854965209961 6844.1220703125 88.5009765625 10714.1591796875 88.51278686523438 5581.85546875 88.52546691894531 10997.8681640625 88.53551483154297 9133.1357421875 88.54153442382812 5453.5791015625 88.5472412109375 7652.54833984375 88.55973052978516 7613.06884765625 88.56585693359375 7561.611328125 88.57106018066406 4897.48779296875 88.58442687988281 6844.73583984375 88.5905532836914 4420.9619140625 88.59431457519531 4193.64404296875 88.97093200683594 4447.9150390625 94.43916320800781 4138.27783203125 107.01217651367188 17462.39453125 109.48837280273438 4323.857421875 118.64288330078125 3931.331787109375 121.39057159423828 4145.72119140625 123.48628997802734 4327.82373046875 123.49479675292969 6220.55908203125 123.51427459716797 5187.6708984375 123.5323257446289 13499.005859375 123.54236602783203 6895.431640625 123.55401611328125 11283.189453125 123.57113647460938 5960.49755859375 123.58594512939453 4291.88232421875 123.59180450439453 5652.14404296875 123.61237335205078 9448.6962890625 123.65673828125 4745.09619140625 123.69571685791016 4476.3896484375 125.02279663085938 10386.130859375 143.061767578125 4089.96923828125 147.030517578125 781355.625 154.29750061035156 3930.35595703125 164.45748901367188 3636.77587890625 169.01258850097656 234218.4375 181.63356018066406 3661.2900390625 184.53762817382812 12631.599609375 184.55612182617188 10854.6484375 184.58839416503906 9835.154296875 184.6099090576172 10201.9248046875 184.6300048828125 6428.7587890625 184.6645050048828 8700.494140625 184.67782592773438 11772.9052734375 184.7122039794922 5685.0458984375 184.74960327148438 9918.0517578125 184.82029724121094 4815.4189453125 184.8961181640625 6381.19873046875 192.4507598876953 3659.71630859375 192.46038818359375 3502.53466796875 192.47537231445312 4996.02099609375 192.4921875 6360.57275390625 200.18753051757812 6510.77685546875 201.13148498535156 6276.4609375 208.24969482421875 8531.271484375 213.02633666992188 19305.30859375 229.02064514160156 10518.8759765625 255.04957580566406 77455.671875 263.5661926269531 6243.57568359375 271.42901611328125 5166.9560546875 283.86297607421875 27716.205078125 296.57476806640625 3864.190185546875 299.03912353515625 11977.134765625 305.01025390625 7316.30615234375 305.0705261230469 5476.8505859375 305.1193542480469 5984.8056640625 305.1656494140625 9386.8701171875 305.2162170410156 5484.205078125 305.29742431640625 4948.40087890625 309.4595947265625 3841.41748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676194 PEPMASS=147.030807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676194 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676194 SCANS=98 51.58718490600586 5911.8505859375 51.58987045288086 5365.34521484375 51.5953369140625 10806.205078125 51.59797286987305 16632.943359375 51.600887298583984 14782.525390625 51.60328674316406 7156.04296875 51.60597229003906 21345.8203125 51.608768463134766 34991.8671875 51.61168670654297 30643.796875 51.61613082885742 18345.427734375 51.61919021606445 24587.919921875 51.6209716796875 25817.337890625 51.624855041503906 21559.91015625 51.62759017944336 24845.001953125 51.632118225097656 36213.1171875 51.63813400268555 28305.44921875 51.640830993652344 21447.072265625 51.64299774169922 22265.28125 51.64565658569336 12503.349609375 51.65044021606445 14929.48046875 51.65547180175781 18079.75390625 51.658966064453125 17543.642578125 51.662261962890625 23748.7109375 51.666133880615234 19860.951171875 51.67023468017578 11472.3505859375 51.673282623291016 16528.888671875 51.67512130737305 16090.947265625 51.681671142578125 9132.6435546875 51.68544387817383 18527.25 51.6880989074707 6150.9619140625 51.69247817993164 10166.1591796875 51.696285247802734 17765.92578125 51.69857406616211 7027.23193359375 51.70135498046875 5401.0498046875 51.70354080200195 7070.1953125 51.70707321166992 13172.0419921875 51.70949935913086 7920.52294921875 51.71240997314453 5107.77783203125 51.71441650390625 6711.109375 51.71799087524414 11474.9970703125 51.72090530395508 4248.9814453125 51.722877502441406 3447.95166015625 51.72530746459961 5946.140625 51.7285041809082 7817.046875 51.73090362548828 4848.85400390625 51.73619079589844 5320.10595703125 51.73927688598633 5030.18896484375 52.06485366821289 4292.71728515625 55.849151611328125 4052.236328125 58.0565185546875 4737.69873046875 58.10051345825195 3476.66064453125 58.36952209472656 3950.46142578125 65.90204620361328 5662.61328125 66.26741790771484 6430.6181640625 66.28279876708984 13730.7890625 66.28662872314453 16736.046875 66.29002380371094 14575.9580078125 66.29759979248047 17207.544921875 66.30305480957031 16856.98828125 66.30647277832031 11379.4208984375 66.31196594238281 9349.32421875 66.31729125976562 17762.8046875 66.32251739501953 19791.3984375 66.33026885986328 3984.31787109375 66.33261108398438 8812.3984375 66.33601379394531 10638.7958984375 66.34000396728516 5195.04541015625 66.34358215332031 8788.73046875 66.3515625 13683.5078125 66.35598754882812 9777.7734375 66.3606948852539 9090.087890625 66.3642807006836 12207.3740234375 66.37203979492188 5809.12939453125 66.3796157836914 14098.080078125 66.38655853271484 9031.951171875 66.3907699584961 4185.7783203125 66.39527130126953 12083.3173828125 66.40254211425781 6894.548828125 66.4107894897461 9656.0478515625 66.4267807006836 5939.92236328125 70.96591186523438 9777.1357421875 71.38314819335938 4304.3603515625 84.9485092163086 8486.01171875 84.95040130615234 4032.336181640625 84.96038818359375 9147.78125 84.96235656738281 5423.0625 84.9698715209961 11104.451171875 84.97183990478516 5763.3896484375 84.97457885742188 12892.14453125 84.97669219970703 7744.03662109375 84.97931671142578 14082.3759765625 84.98153686523438 10585.837890625 84.99114227294922 15259.6650390625 84.99353790283203 18708.31640625 84.99549865722656 11904.5283203125 84.99828338623047 15708.00390625 85.00052642822266 21809.283203125 85.00292205810547 20381.98046875 85.00521850585938 18320.169921875 85.00774383544922 30951.61328125 85.00992584228516 23355.892578125 85.01245880126953 33314.50390625 85.01467895507812 29131.57421875 85.01718139648438 40499.10546875 85.01949310302734 37889.265625 85.02182006835938 31870.396484375 85.03028106689453 5890049.0 85.03836822509766 32224.7265625 85.0408935546875 42124.56640625 85.04306030273438 33286.95703125 85.04558563232422 33026.5390625 85.04798126220703 31983.095703125 85.0502700805664 28069.724609375 85.05253601074219 19505.47265625 85.05511474609375 26211.759765625 85.05742645263672 20479.8125 85.05970001220703 16412.68359375 85.06466674804688 20603.0234375 85.06673431396484 14065.53515625 85.07176971435547 16259.140625 85.07382202148438 10046.2646484375 85.07649993896484 14705.8095703125 85.07861328125 8995.8046875 85.0836181640625 13041.681640625 85.08573913574219 8250.8828125 85.10486602783203 12223.1796875 85.1070327758789 5974.8486328125 85.1216049194336 8972.818359375 85.52811431884766 4233.1357421875 85.53189086914062 12117.5078125 85.53646087646484 8299.6923828125 87.00953674316406 26178.99609375 88.2364273071289 4799.44140625 88.24247741699219 8307.744140625 88.24796295166016 11803.203125 88.2586669921875 8253.177734375 88.2664794921875 11854.9052734375 88.27271270751953 13005.416015625 88.28305053710938 8484.9287109375 88.29307556152344 13984.6103515625 88.297119140625 14476.859375 88.30741119384766 7167.47607421875 88.31810760498047 13223.6923828125 88.33126831054688 5949.25732421875 88.34339141845703 10743.8291015625 88.3612289428711 5711.6435546875 88.36898803710938 7996.49169921875 88.3800277709961 8353.65625 88.38525390625 6375.5029296875 88.39616394042969 5823.59765625 88.40374755859375 5790.57177734375 88.40924072265625 7351.44775390625 88.42022705078125 4663.0283203125 88.43309020996094 4523.0830078125 88.44466400146484 3887.002685546875 88.45685577392578 3891.19677734375 88.98174285888672 5503.125 96.13842010498047 4327.70556640625 109.51995086669922 3791.073486328125 123.23967742919922 7329.25244140625 123.26506042480469 5222.85791015625 123.26886749267578 5151.1865234375 123.27916717529297 9241.3193359375 123.28701782226562 6796.7744140625 123.30418395996094 7716.98291015625 123.31346130371094 7958.78271484375 123.33563995361328 6132.79052734375 123.3432846069336 5360.0615234375 123.35604858398438 12910.3115234375 123.39493560791016 6474.3271484375 123.40928649902344 4129.576171875 123.41735076904297 6030.35302734375 123.44734954833984 4599.41650390625 129.02035522460938 73910.015625 136.8917694091797 4363.5498046875 149.0778350830078 4047.73828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676195 PEPMASS=295.068848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676195 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676195 SCANS=122 70.96570587158203 11495.595703125 80.50725555419922 4149.2841796875 80.61092376708984 5007.62158203125 85.03002166748047 6018.0068359375 85.51104736328125 4426.62109375 85.53005981445312 15660.830078125 85.54349517822266 5846.1298828125 88.23546600341797 5114.4052734375 88.24026489257812 5877.2138671875 88.24987030029297 6354.693359375 88.25371551513672 8072.3818359375 88.25959777832031 16767.484375 88.26482391357422 11513.7041015625 88.27346801757812 11984.1748046875 88.28408813476562 14490.5244140625 88.29092407226562 9461.2685546875 88.30107116699219 7348.78076171875 88.31160736083984 9099.2919921875 88.32147979736328 12217.171875 88.3388671875 10582.9765625 88.36550903320312 11912.111328125 88.37293243408203 5932.16748046875 88.39002227783203 10371.3134765625 88.41474151611328 7265.388671875 88.43746185302734 7189.087890625 101.40873718261719 3796.80224609375 101.41680145263672 3626.420166015625 113.80567932128906 3924.727783203125 123.25772094726562 7199.83203125 123.26670837402344 9121.578125 123.27555084228516 4801.138671875 123.28123474121094 7518.00390625 123.29953002929688 12964.814453125 123.32810974121094 8376.98828125 123.34353637695312 8217.8427734375 123.34744262695312 8284.931640625 123.3604736328125 10104.9404296875 123.39391326904297 8169.25830078125 123.4334487915039 7449.45703125 136.7783203125 4079.892333984375 140.0185546875 3572.8505859375 146.9573974609375 4036.36572265625 147.0308074951172 133442.671875 168.6946563720703 3974.131103515625 171.47402954101562 5693.5400390625 184.11338806152344 6120.9443359375 184.1298828125 6396.3046875 184.14974975585938 11309.3515625 184.18467712402344 14398.375 184.22592163085938 12737.30078125 184.2488555908203 6961.60009765625 184.2816925048828 8780.0947265625 184.3286590576172 8450.6650390625 184.3501739501953 8392.28515625 184.3865966796875 6324.388671875 184.40194702148438 7395.25634765625 184.42218017578125 6613.9404296875 184.4742431640625 7598.24609375 184.4898223876953 3860.457275390625 190.43984985351562 4114.7158203125 192.39634704589844 4835.21240234375 193.73992919921875 4501.5888671875 200.20823669433594 6545.09814453125 201.1715545654297 9617.7646484375 241.7771759033203 3692.7109375 250.84317016601562 3877.627197265625 263.5867614746094 7312.42724609375 271.3014831542969 5507.265625 280.59063720703125 4326.1318359375 283.86273193359375 26416.330078125 283.96051025390625 6258.0966796875 304.364013671875 6143.923828125 304.4406433105469 5175.583984375 304.538330078125 4371.60205078125 304.7074279785156 4685.08837890625 304.90631103515625 4973.88134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676196 PEPMASS=317.050842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676196 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676196 SCANS=102 75.20732116699219 3971.44677734375 80.58258056640625 4597.18359375 85.03024291992188 26649.560546875 85.52255249023438 5582.091796875 85.52832794189453 4452.53076171875 85.5353012084961 13197.58203125 88.23761749267578 7807.67041015625 88.24293518066406 13192.669921875 88.24748229980469 3723.506103515625 88.2519302368164 7512.1513671875 88.26808166503906 18842.109375 88.27570343017578 6896.30712890625 88.28800964355469 14123.5927734375 88.29290008544922 13124.111328125 88.29776000976562 5706.4013671875 88.31318664550781 12389.619140625 88.32688903808594 6581.2685546875 88.33645629882812 13215.6181640625 88.35673522949219 8189.16064453125 88.3650131225586 3572.61865234375 88.38053131103516 7172.265625 88.39126586914062 5686.35302734375 88.40409851074219 5760.6572265625 88.41357421875 4660.56884765625 88.42937469482422 4892.5263671875 88.44676208496094 4117.4287109375 88.45931243896484 3807.69091796875 88.47837829589844 3845.0498046875 88.79454803466797 3943.0546875 88.98043060302734 5620.53125 107.011962890625 13644.05859375 123.25843811035156 7153.3046875 123.27323913574219 11085.7724609375 123.27877044677734 11681.802734375 123.29632568359375 8386.6357421875 123.30607604980469 10415.130859375 123.31609344482422 9655.9267578125 123.33978271484375 6774.39111328125 123.34764862060547 13884.3134765625 123.38776397705078 6403.36474609375 123.39392852783203 4499.4521484375 125.02267456054688 9532.0869140625 131.3393096923828 5541.95654296875 141.71434020996094 3970.08349609375 147.03082275390625 699855.375 147.0425567626953 4440.1533203125 156.57028198242188 4299.2666015625 157.548095703125 5619.154296875 169.012939453125 201437.4375 171.47540283203125 5983.90087890625 173.69766235351562 5699.6630859375 184.06932067871094 6429.859375 184.14151000976562 15050.7177734375 184.17308044433594 8988.0498046875 184.20611572265625 5536.6181640625 184.22474670410156 7698.82861328125 184.24595642089844 9020.7548828125 184.2627410888672 12113.705078125 184.28402709960938 9178.1103515625 184.3222198486328 7618.841796875 184.33717346191406 5972.638671875 184.35791015625 8110.7763671875 184.39541625976562 5444.3720703125 184.4318389892578 7582.490234375 192.462158203125 8638.794921875 200.20643615722656 6643.3291015625 201.1686248779297 8031.58935546875 208.2655487060547 5667.36376953125 208.27589416503906 5181.68994140625 213.0269775390625 26423.318359375 219.85574340820312 4282.171875 229.02194213867188 10695.3544921875 255.05014038085938 69770.3671875 263.5862731933594 8900.7158203125 271.40325927734375 10955.22265625 283.8636474609375 26571.466796875 296.08837890625 4196.302734375 299.0414733886719 9980.5205078125 304.3450927734375 4391.66845703125 304.3846435546875 4958.8935546875 304.5296630859375 8905.419921875 304.64129638671875 7570.7392578125 309.7205505371094 4789.033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676197 PEPMASS=147.030716 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676197 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676197 SCANS=132 51.62957000732422 10341.287109375 51.632179260253906 9403.3994140625 51.63630294799805 10623.412109375 51.64078140258789 26530.734375 51.64258575439453 24008.80078125 51.64521408081055 18349.87109375 51.647212982177734 28178.392578125 51.64954376220703 16953.427734375 51.65138626098633 37871.17578125 51.65583038330078 12940.34765625 51.658233642578125 27488.763671875 51.6617317199707 23425.03125 51.66471481323242 25225.705078125 51.667144775390625 30850.84375 51.67107391357422 25487.056640625 51.67463684082031 14682.61328125 51.67726516723633 24444.103515625 51.68503952026367 14400.4892578125 51.68914794921875 29248.19140625 51.69205856323242 16143.716796875 51.69377517700195 7816.10888671875 51.69622039794922 12616.609375 51.699764251708984 26964.478515625 51.7028923034668 10032.544921875 51.704925537109375 7119.72802734375 51.70769500732422 16839.611328125 51.71181869506836 12858.7646484375 51.7142219543457 11466.4033203125 51.718597412109375 14479.962890625 51.72288131713867 13631.3701171875 51.72517013549805 15282.3505859375 51.72929000854492 13005.978515625 51.73374557495117 13243.501953125 51.73590850830078 12627.5458984375 51.74042510986328 11073.037109375 51.74466323852539 10560.8828125 51.74689483642578 10922.9599609375 51.75279235839844 6387.24462890625 51.75556564331055 7100.90966796875 51.757484436035156 7148.2734375 51.763160705566406 5790.3876953125 51.76616668701172 6296.0283203125 51.773311614990234 3873.952392578125 51.77975845336914 5283.25048828125 52.53739547729492 3630.66259765625 58.36544418334961 5596.302734375 58.36768341064453 3178.01708984375 59.01457595825195 6168.42822265625 59.61777877807617 3257.22509765625 60.09864044189453 4556.04736328125 66.30810546875 4962.2998046875 66.31713104248047 5867.091796875 66.32492065429688 9560.4306640625 66.3287124633789 11834.974609375 66.33299255371094 15887.0341796875 66.33467864990234 14057.3466796875 66.33898162841797 15932.88671875 66.34153747558594 15820.572265625 66.35107421875 19694.935546875 66.35404205322266 12699.5029296875 66.36058807373047 19603.2890625 66.36438751220703 17199.375 66.3681411743164 10408.7734375 66.37287902832031 8464.30078125 66.3802261352539 7478.4775390625 66.38764953613281 16365.65234375 66.39241027832031 19443.962890625 66.39796447753906 5591.08447265625 66.40386199951172 5710.53271484375 66.4078140258789 10471.4580078125 66.41119384765625 10930.3974609375 66.41690826416016 8875.19140625 66.4221420288086 5845.029296875 66.42662811279297 10938.9208984375 66.43315887451172 8487.2646484375 66.43762969970703 8778.8935546875 66.44209289550781 9935.94921875 66.44853973388672 4243.32666015625 66.45333862304688 7104.396484375 66.45882415771484 9165.9423828125 66.46923828125 4556.23974609375 66.47340393066406 4495.9267578125 66.4854736328125 4890.36767578125 66.48970031738281 3798.65576171875 68.84475708007812 3577.5693359375 70.96570587158203 9300.0625 71.03956604003906 4541.5712890625 72.13473510742188 3704.218017578125 74.96881103515625 4288.34130859375 80.4766845703125 4026.4384765625 80.51420593261719 4807.58447265625 83.46698760986328 3707.73095703125 84.93438720703125 12831.677734375 84.93627166748047 6837.275390625 84.95329284667969 14835.849609375 84.95526123046875 7882.9658203125 84.95796203613281 15807.75390625 84.96015167236328 10569.16796875 84.96276092529297 16562.70703125 84.96479034423828 10299.021484375 84.96746063232422 17327.013671875 84.96981048583984 16609.623046875 84.9720230102539 10765.71484375 84.97457885742188 23224.505859375 84.97644805908203 11821.9150390625 84.97930908203125 22839.6015625 84.98165130615234 20759.732421875 84.9837417602539 14619.4052734375 84.98638153076172 24081.646484375 84.98870086669922 22400.5078125 84.99108123779297 22991.23046875 84.99339294433594 23278.513671875 84.9958267211914 27527.1953125 84.99819946289062 29570.767578125 85.00053405761719 29559.171875 85.00296020507812 36285.71484375 85.00524139404297 33763.91015625 85.00764465332031 37638.99609375 85.01004791259766 46528.32421875 85.01240539550781 47559.421875 85.0147476196289 48706.14453125 85.0170669555664 51090.78125 85.01961517333984 86361.546875 85.02162170410156 48945.2265625 85.03031158447266 9481355.0 85.03848266601562 54824.33203125 85.04071044921875 46492.85546875 85.04319763183594 71179.796875 85.04559326171875 59177.7890625 85.04788970947266 47207.30078125 85.05027770996094 42867.24609375 85.05268859863281 40907.1875 85.05509185791016 39927.05859375 85.05728149414062 28666.705078125 85.05986785888672 35288.1171875 85.06211853027344 27229.6875 85.06454467773438 26963.42578125 85.06687927246094 23441.798828125 85.06926727294922 22699.21875 85.07166290283203 22846.375 85.07402038574219 20787.375 85.07640838623047 20953.767578125 85.07877349853516 18612.341796875 85.08103942871094 15446.91796875 85.0836410522461 20345.966796875 85.0855941772461 11608.3603515625 85.08834838867188 19576.787109375 85.09056091308594 13355.1240234375 85.09298706054688 14338.73828125 85.1002426147461 15541.375 85.1022720336914 9427.56640625 85.10499572753906 17004.908203125 85.1069107055664 8543.5712890625 85.11678314208984 12161.154296875 85.11904907226562 8796.3173828125 85.51205444335938 7374.22119140625 85.52555847167969 14529.61328125 87.00948333740234 42226.9453125 88.29424285888672 5075.552734375 88.30098724365234 7324.28125 88.3076171875 11067.337890625 88.31744384765625 12295.015625 88.32193756103516 11419.59765625 88.33203125 16340.6240234375 88.34056091308594 11745.1552734375 88.35100555419922 15078.498046875 88.37708282470703 9844.4814453125 88.38422393798828 8981.6865234375 88.38854217529297 12590.1064453125 88.3942642211914 4732.92626953125 88.40361022949219 9809.7236328125 88.4219741821289 6275.42431640625 88.42891693115234 10092.828125 88.434326171875 6383.00634765625 88.44598388671875 7238.05029296875 88.45286560058594 7350.96875 88.45825958251953 6137.17724609375 88.46508026123047 5840.18896484375 88.47056579589844 4907.091796875 88.48988342285156 4985.373046875 88.49420928955078 3715.744384765625 88.50763702392578 4941.09521484375 93.9007568359375 4587.857421875 97.49398803710938 3861.55908203125 98.6778335571289 3672.283203125 105.47786712646484 4201.6708984375 123.3282470703125 6522.89111328125 123.34933471679688 6329.44189453125 123.36308288574219 11892.603515625 123.3690414428711 13206.0478515625 123.3846664428711 12075.3828125 123.40940856933594 5333.8857421875 123.43359375 12218.681640625 123.44896697998047 10927.240234375 123.45744323730469 4155.6787109375 123.48283386230469 8536.646484375 123.52079772949219 9379.5810546875 123.56082916259766 3968.903564453125 129.02035522460938 112529.3125 138.233642578125 4021.027587890625 147.00624084472656 9127.376953125 147.01101684570312 6342.6708984375 147.03091430664062 1426153.875 147.04966735839844 8029.31982421875 147.05384826660156 5970.443359375 147.06570434570312 9296.724609375 147.0693359375 5270.71240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676198 PEPMASS=317.050751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676198 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676198 SCANS=107 80.5289077758789 4192.24853515625 80.70490264892578 3755.293701171875 85.03010559082031 48110.57421875 85.52194213867188 8067.82666015625 85.52764892578125 10093.5009765625 85.53475189208984 6806.123046875 85.54021453857422 5386.2392578125 88.30076599121094 4552.6728515625 88.30628204345703 5336.35009765625 88.31462097167969 7591.45654296875 88.32481384277344 10222.4287109375 88.32991027832031 15551.5419921875 88.33908081054688 8499.7333984375 88.34292602539062 7023.609375 88.3526382446289 14242.1494140625 88.35999298095703 14987.7666015625 88.3735122680664 13435.3134765625 88.383056640625 9388.4404296875 88.39041900634766 7296.4892578125 88.4080810546875 12163.8935546875 88.42288970947266 4919.9140625 88.42784118652344 7724.57373046875 88.43341064453125 6559.4111328125 88.43624877929688 6326.6728515625 88.4520263671875 7648.4150390625 88.4587631225586 8188.5458984375 88.47058868408203 3808.16015625 88.48407745361328 5367.8076171875 88.50083923339844 4490.59033203125 88.506591796875 5748.87060546875 107.01235961914062 20946.58203125 121.05633544921875 3359.24462890625 123.35823059082031 9211.92578125 123.3725814819336 8716.171875 123.38091278076172 7072.57568359375 123.3973388671875 15867.1953125 123.41443634033203 5547.57373046875 123.42806243896484 7936.265625 123.43601989746094 3295.82470703125 123.44739532470703 8243.89453125 123.45938873291016 6448.7353515625 123.4884262084961 6904.978515625 123.49575805664062 6511.36962890625 123.51983642578125 6047.6533203125 123.53179168701172 6173.07373046875 125.0223617553711 13193.1982421875 147.00628662109375 8114.15966796875 147.010986328125 6432.35107421875 147.03076171875 1189350.625 147.0547332763672 7907.64990234375 147.05953979492188 6219.70166015625 148.37051391601562 3614.47607421875 165.3885040283203 3692.799560546875 168.69480895996094 4498.3876953125 169.01283264160156 355394.3125 183.168701171875 5033.28857421875 184.2493133544922 7040.48193359375 184.2673797607422 9488.552734375 184.2903594970703 8182.0625 184.30609130859375 6194.884765625 184.32281494140625 13685.4189453125 184.34979248046875 6111.9130859375 184.3721923828125 9483.5302734375 184.3912353515625 4521.169921875 184.43104553222656 12083.6162109375 184.45510864257812 5186.99951171875 184.47274780273438 6872.6689453125 184.5011749267578 11239.67578125 184.5452423095703 6075.810546875 184.5731658935547 8989.5859375 184.6493682861328 5092.23583984375 185.09307861328125 4194.310546875 200.2008514404297 6139.13916015625 201.1595916748047 10070.3623046875 208.26535034179688 5481.45703125 213.02711486816406 27975.296875 229.02218627929688 14451.7314453125 255.0500946044922 97073.8125 263.5885925292969 5465.03759765625 271.35015869140625 9050.7529296875 283.86334228515625 24705.61328125 299.0398254394531 18773.388671875 304.63323974609375 5555.572265625 304.6929626464844 6358.169921875 304.76287841796875 4845.26806640625 304.78363037109375 4249.50537109375 304.8926696777344 6471.7958984375 305.0395812988281 4149.5654296875 307.0002136230469 3814.184326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676199 PEPMASS=147.030685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676199 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676199 SCANS=106 50.65839767456055 3392.65478515625 51.61534118652344 9677.09375 51.61789321899414 10341.3095703125 51.62059020996094 10727.763671875 51.62294387817383 7350.39013671875 51.62586975097656 17158.4453125 51.62825393676758 29334.3984375 51.63174819946289 19679.30078125 51.634151458740234 6293.9658203125 51.638240814208984 36417.296875 51.64371871948242 23482.01953125 51.64604568481445 17991.916015625 51.64863586425781 27753.767578125 51.65196990966797 32204.865234375 51.655067443847656 10682.2451171875 51.65763854980469 19820.021484375 51.660057067871094 23376.19140625 51.661800384521484 38448.71484375 51.665897369384766 22686.9140625 51.66908645629883 14853.5869140625 51.67147445678711 10966.205078125 51.67324447631836 10400.46484375 51.676307678222656 21049.63671875 51.679603576660156 13499.3662109375 51.68234634399414 20335.18359375 51.68674087524414 11804.1142578125 51.69023895263672 12114.5830078125 51.69272994995117 10990.1884765625 51.693843841552734 12404.7373046875 51.6965446472168 8696.6123046875 51.698890686035156 15400.6728515625 51.7014274597168 17664.548828125 51.704498291015625 9092.0693359375 51.70657730102539 7831.30810546875 51.709693908691406 17051.484375 51.712242126464844 16188.7529296875 51.71540069580078 5452.1494140625 51.71718978881836 5868.552734375 51.72057342529297 15257.85546875 51.7230224609375 13655.2099609375 51.72602081298828 5754.3876953125 51.72795104980469 7344.146484375 51.731319427490234 12197.6142578125 51.73388671875 9333.140625 51.73686599731445 6065.81689453125 51.7384033203125 3283.1494140625 51.74197006225586 8569.07421875 51.744911193847656 7456.7275390625 51.74748611450195 4525.2919921875 51.7527961730957 6673.06396484375 51.7558708190918 5450.08251953125 51.76380920410156 4230.416015625 51.76689529418945 4209.05712890625 52.064857482910156 6358.9892578125 52.06803894042969 3877.488525390625 58.36510467529297 4361.46923828125 58.36958694458008 5135.37255859375 59.58005905151367 3170.23193359375 64.5420150756836 3544.016357421875 65.89398193359375 4924.84033203125 65.89861297607422 4520.24951171875 66.30721282958984 9777.8544921875 66.3117446899414 11129.37890625 66.31553649902344 11928.5615234375 66.31971740722656 6149.505859375 66.32274627685547 18232.04296875 66.32559204101562 15484.6962890625 66.32904052734375 13735.640625 66.33340454101562 19922.66015625 66.3376235961914 16816.75390625 66.34249114990234 6786.63134765625 66.34627532958984 11432.8388671875 66.34972381591797 19882.123046875 66.35309600830078 16948.611328125 66.35640716552734 15848.181640625 66.36188507080078 20119.609375 66.36707305908203 8100.95458984375 66.3702392578125 9686.6728515625 66.3772964477539 14464.1572265625 66.38253021240234 4696.78466796875 66.38500213623047 9722.658203125 66.39419555664062 10989.3056640625 66.39835357666016 3618.921142578125 66.39983367919922 4434.81982421875 66.40544128417969 10192.044921875 66.41041564941406 13531.0224609375 66.415283203125 4010.596923828125 66.42093658447266 6684.33349609375 66.4259033203125 10914.1806640625 66.43067169189453 4815.67431640625 66.43690490722656 5782.3349609375 66.4417495727539 8379.685546875 66.457275390625 5534.41650390625 70.9656753540039 6666.3154296875 72.54090118408203 3404.64599609375 74.97390747070312 3850.98583984375 78.46673583984375 4153.64306640625 80.48959350585938 4080.0751953125 80.5642318725586 3736.11279296875 84.94618225097656 6429.90966796875 84.9722671508789 5770.41259765625 84.97443389892578 9289.3076171875 84.97932434082031 7133.1611328125 84.98150634765625 6779.84375 85.0053482055664 19710.99609375 85.00756072998047 16671.154296875 85.012451171875 18037.291015625 85.01473999023438 26141.3671875 85.0171127319336 24928.23828125 85.01956176757812 29577.49609375 85.0218734741211 19724.126953125 85.03020477294922 4094673.75 85.03587341308594 21439.125 85.03852081298828 29186.37890625 85.0407485961914 24305.775390625 85.04318237304688 25527.783203125 85.05037689208984 20403.0625 85.05267333984375 17660.978515625 85.05500793457031 10580.81640625 85.05741882324219 18726.080078125 85.0596923828125 11105.962890625 85.53141021728516 15101.5126953125 85.53854370117188 4850.25244140625 85.54570770263672 6371.81201171875 87.00938415527344 13783.41796875 88.27375030517578 6211.43115234375 88.27987670898438 7058.93359375 88.29225158691406 7662.62353515625 88.296875 14930.615234375 88.30262756347656 11061.4755859375 88.30846405029297 14704.32421875 88.31663513183594 6084.11328125 88.3197021484375 4440.69287109375 88.327392578125 5723.03857421875 88.33293151855469 20167.99609375 88.33785247802734 6181.9052734375 88.34909057617188 11640.9970703125 88.3602523803711 7406.3369140625 88.36454010009766 4631.48291015625 88.37569427490234 8586.5302734375 88.38610076904297 6828.66259765625 88.39456939697266 8973.146484375 88.40303039550781 7510.88671875 88.41911315917969 10691.1015625 88.42633056640625 5952.96875 88.44377136230469 7970.81298828125 88.45120239257812 5427.40234375 88.467041015625 4905.18603515625 88.4903793334961 5096.701171875 90.642578125 4419.57080078125 97.4802474975586 3507.940673828125 97.59028625488281 4178.1337890625 103.8208236694336 4223.474609375 106.0132827758789 4250.6171875 111.66187286376953 3499.010498046875 123.29342651367188 4797.962890625 123.31080627441406 5520.0224609375 123.32095336914062 10508.19140625 123.33052825927734 11396.494140625 123.35004425048828 7062.8271484375 123.35916900634766 6084.5869140625 123.37018585205078 14714.8994140625 123.39370727539062 8300.2568359375 123.40097045898438 7659.72900390625 123.41433715820312 6983.2119140625 123.43135070800781 5332.51806640625 123.43995666503906 4258.4345703125 123.44869995117188 5968.9208984375 123.4629135131836 5917.82177734375 123.4716796875 4468.4296875 123.48635864257812 4695.06982421875 123.5045394897461 5601.17626953125 123.51004791259766 5228.25341796875 126.01324462890625 3519.79052734375 129.0201416015625 45362.796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676200 PEPMASS=317.05069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_glutaric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_glutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(CC(=O)O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=ZQHYXNSQOIDNTL-UHFFFAOYSA-N PUBMED=181976.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676200 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676200 SCANS=116 80.46407318115234 5322.6943359375 85.03014373779297 10083.1552734375 85.52164459228516 5813.5068359375 85.5289535522461 15568.6142578125 88.2812271118164 6138.67822265625 88.28582000732422 7508.14453125 88.29779815673828 8670.5380859375 88.30872344970703 16216.6552734375 88.32284545898438 9626.2041015625 88.32781982421875 10184.1474609375 88.33306884765625 8932.41015625 88.33753967285156 9062.0849609375 88.34940338134766 8470.5947265625 88.3539810180664 10877.8330078125 88.37640380859375 11043.4638671875 88.3858871459961 7662.00244140625 88.3951644897461 9364.931640625 88.39973449707031 3812.36962890625 88.40457153320312 6345.4033203125 88.40901184082031 7936.857421875 88.41980743408203 9250.9892578125 88.42838287353516 5609.37548828125 88.43273162841797 6720.42431640625 88.45258331298828 5550.6279296875 88.45704650878906 6155.4384765625 88.46785736083984 5457.11181640625 88.48229217529297 4824.16162109375 93.68521881103516 3946.343505859375 104.03071594238281 3614.86572265625 107.2733383178711 4002.1171875 110.76846313476562 3822.417236328125 113.88777923583984 3827.08203125 114.59201049804688 3889.34716796875 123.2911376953125 4273.41015625 123.33137512207031 13887.392578125 123.34034729003906 7958.60595703125 123.35372924804688 6107.3935546875 123.3614273071289 7965.28564453125 123.37055206298828 11938.984375 123.38506317138672 5160.11474609375 123.39271545410156 4816.9248046875 123.40155792236328 8563.3271484375 123.41922760009766 9465.6494140625 123.4339370727539 4942.77197265625 123.44026184082031 7691.64306640625 123.45104217529297 4709.55419921875 123.4640121459961 5426.9091796875 123.47576904296875 8132.203125 123.4958267211914 5252.24462890625 123.50831604003906 3798.51904296875 131.28045654296875 4016.8095703125 135.19126892089844 3878.29931640625 147.03065490722656 184745.6875 157.45932006835938 4699.9482421875 159.22586059570312 3562.39794921875 167.91917419433594 4032.165283203125 168.69163513183594 5462.2138671875 169.01268005371094 58938.45703125 169.32142639160156 4342.67236328125 184.2135772705078 7463.90380859375 184.23104858398438 13574.7255859375 184.2507781982422 5828.35888671875 184.26792907714844 10345.8291015625 184.29087829589844 7390.7236328125 184.30093383789062 8135.34130859375 184.32806396484375 5171.98876953125 184.34083557128906 10930.7685546875 184.37705993652344 11711.6220703125 184.41004943847656 7872.39990234375 184.45361328125 10997.8232421875 184.4817352294922 6559.044921875 184.5300750732422 3483.392578125 184.5553436279297 7435.18017578125 192.3545684814453 4342.8662109375 196.65394592285156 3701.197021484375 200.19720458984375 7366.89501953125 201.15078735351562 8029.03955078125 206.14096069335938 4196.779296875 208.2598114013672 5543.34326171875 213.02760314941406 12546.6494140625 240.74078369140625 3622.174560546875 255.0499725341797 14242.5966796875 263.57818603515625 10778.3544921875 271.2884216308594 4031.552734375 280.77471923828125 4669.8681640625 283.8626403808594 27563.716796875 284.30267333984375 3952.06591796875 297.1933898925781 4308.0537109375 304.21368408203125 3729.00439453125 304.49664306640625 4914.255859375 304.64056396484375 7144.115234375 304.811767578125 3950.85986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676201 PEPMASS=151.040085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676201 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676201 SCANS=132 54.77888870239258 4297.65576171875 56.10089111328125 6005.26220703125 56.10984802246094 9991.1796875 56.1129264831543 20408.91796875 56.115753173828125 16746.62890625 56.11906051635742 8019.79150390625 56.121273040771484 8045.4228515625 56.125308990478516 24015.330078125 56.12783432006836 23478.1953125 56.1313362121582 16623.39453125 56.13380432128906 18593.3828125 56.13701629638672 9211.6162109375 56.14052963256836 20835.1796875 56.14323806762695 22804.234375 56.14638137817383 15119.265625 56.149559020996094 11430.0615234375 56.15370178222656 9451.056640625 56.15776062011719 11028.1142578125 56.16228103637695 15978.1806640625 56.16545104980469 9047.0263671875 56.167762756347656 8629.9736328125 56.170902252197266 11559.087890625 56.173954010009766 12182.123046875 56.1793098449707 9469.134765625 56.18354415893555 12853.4296875 56.187713623046875 10477.8818359375 56.19150161743164 9227.2392578125 56.19601821899414 10355.0322265625 56.20074462890625 8015.1533203125 56.20332336425781 7796.91162109375 56.20840072631836 7800.53173828125 56.21291732788086 6426.41015625 67.4354248046875 4085.477294921875 72.06533813476562 3304.294189453125 72.0679702758789 5288.60888671875 72.07220458984375 8600.35546875 72.07595825195312 5560.6728515625 72.08123779296875 4673.6259765625 72.08976745605469 19769.44921875 72.09800720214844 7555.888671875 72.10210418701172 5660.505859375 72.10777282714844 16648.69140625 72.11239624023438 12084.4765625 72.11904907226562 7754.17529296875 72.12120819091797 7979.8203125 72.12728118896484 7851.68212890625 72.1329574584961 8460.9990234375 72.13863372802734 9211.3544921875 72.14411163330078 7536.72412109375 72.14620971679688 6722.62548828125 72.1528549194336 8613.931640625 72.16011047363281 10544.3046875 72.16410064697266 4736.72314453125 72.17105102539062 7883.9892578125 72.17792510986328 4976.8125 72.18175506591797 5841.98779296875 72.18920135498047 4716.8310546875 72.19538116455078 6255.71923828125 75.450439453125 4111.14013671875 81.61565399169922 3738.430419921875 85.19059753417969 4809.7333984375 85.1966323852539 12319.62890625 87.16401672363281 4057.400390625 88.32620239257812 4984.51025390625 89.86151885986328 3667.546142578125 95.96537780761719 3302.591796875 95.97205352783203 11047.5751953125 95.99066925048828 6458.83154296875 95.99930572509766 11626.0947265625 96.01934051513672 8070.9013671875 96.02999877929688 6223.765625 96.0473861694336 6786.45703125 96.05264282226562 5000.3505859375 96.0615463256836 5858.435546875 96.06836700439453 7049.28564453125 96.08929443359375 4347.2529296875 96.0965347290039 6314.2705078125 96.1067123413086 4654.83544921875 96.16226959228516 4723.29248046875 107.01520538330078 10501.19140625 107.01834869384766 10542.2880859375 107.03528594970703 18937.59375 107.0384292602539 11767.3916015625 107.05044555664062 2746820.25 107.06217193603516 19316.69921875 107.06491088867188 13599.244140625 107.0687255859375 17550.10546875 107.07200622558594 14750.4013671875 107.0752182006836 11725.2646484375 107.07880401611328 13258.630859375 107.08185577392578 8729.650390625 109.83956146240234 4704.1259765625 118.73043060302734 5330.77587890625 130.1240234375 4055.747314453125 131.24636840820312 6088.46044921875 134.03123474121094 5438.67578125 134.0399627685547 9568.5615234375 134.06658935546875 6382.4248046875 134.08094787597656 7664.029296875 134.10671997070312 6096.7666015625 134.123046875 5946.08056640625 134.1331024169922 6531.98974609375 134.1942596435547 6810.22265625 138.88140869140625 4258.58154296875 157.43270874023438 4426.86083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676202 PEPMASS=303.087158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676202 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676202 SCANS=763 72.08113098144531 9563.841796875 72.09040069580078 7033.5859375 72.0988540649414 20027.63671875 72.10395050048828 7203.22998046875 72.10855865478516 15225.08984375 72.11299896240234 10172.173828125 72.12090301513672 7352.81396484375 72.12938690185547 9451.0361328125 72.1329574584961 14183.83984375 72.14773559570312 8022.94091796875 72.15386199951172 6290.33251953125 72.15721130371094 4130.16845703125 72.16395568847656 8684.4560546875 72.17215728759766 6863.2275390625 72.18256378173828 8218.0498046875 72.18679809570312 4922.27978515625 72.1895523071289 6259.41259765625 72.2003402709961 4427.92041015625 72.20784759521484 4473.95166015625 72.21831512451172 4686.88916015625 75.1194839477539 3690.449951171875 77.03988647460938 39325.859375 79.0190200805664 12356.3935546875 79.43804931640625 3456.278076171875 81.0348129272461 22989.076171875 83.01313018798828 4848.04833984375 83.05048370361328 23916.302734375 84.01441955566406 3828.18896484375 85.17959594726562 11109.56640625 93.03478240966797 271325.9375 95.0144271850586 5066.41455078125 95.95674896240234 5439.23876953125 95.97428131103516 7227.00390625 95.98373413085938 12911.4765625 95.99079895019531 11148.0380859375 95.99824523925781 8747.46484375 96.00444030761719 7898.00537109375 96.01013946533203 6798.60205078125 96.01821899414062 5503.14501953125 96.02685546875 6238.27001953125 96.03334045410156 7818.4482421875 96.04589080810547 7272.10498046875 96.05844116210938 6505.2119140625 96.08488464355469 6944.02099609375 96.11924743652344 4230.00390625 96.12242126464844 3965.63720703125 96.1387710571289 6127.82470703125 106.04254913330078 13671.7490234375 107.0122299194336 4988.1865234375 107.0147705078125 4545.21240234375 107.05039978027344 1228830.125 107.0654525756836 10818.3544921875 108.02181243896484 21473.5546875 109.0295639038086 44162.88671875 111.04537200927734 14142.3076171875 116.06257629394531 4555.76025390625 121.02975463867188 177589.015625 130.4251708984375 4707.25927734375 134.04859924316406 7606.412109375 134.0602264404297 10480.6396484375 134.0733642578125 4589.4599609375 134.08131408691406 6504.3095703125 134.1041259765625 11497.984375 134.11734008789062 4199.21484375 134.12969970703125 6177.28466796875 134.15040588378906 8378.873046875 134.17001342773438 7960.3759765625 134.1991424560547 5456.49755859375 134.21417236328125 6760.7783203125 138.03260803222656 7695.59375 150.98110961914062 8329.1083984375 150.99114990234375 6568.82470703125 150.99765014648438 9617.5576171875 151.0017852783203 8481.037109375 151.00924682617188 13101.7646484375 151.04010009765625 2202472.5 151.06509399414062 16882.26953125 151.07635498046875 11592.6953125 151.08714294433594 10051.87890625 151.0924835205078 7653.3046875 151.10394287109375 6632.41015625 157.4559326171875 4790.373046875 166.8955078125 5069.435546875 188.03970336914062 4041.111083984375 192.35018920898438 5195.84814453125 198.72665405273438 5285.20458984375 199.5159912109375 11577.8671875 200.22071838378906 4872.2197265625 200.24298095703125 7795.20654296875 200.2622528076172 6480.90478515625 200.28060913085938 6132.75146484375 200.3215789794922 10405.1494140625 200.37042236328125 3679.478759765625 200.3800811767578 3700.900634765625 200.40994262695312 7830.7939453125 200.444580078125 7309.919921875 200.5043487548828 6661.044921875 212.0091552734375 4068.771484375 260.77362060546875 7781.5654296875 271.24267578125 12524.5078125 278.5345764160156 4645.31982421875 283.8611755371094 13475.572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676203 PEPMASS=325.068878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676203 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676203 SCANS=771 77.46810150146484 3393.80712890625 82.03438568115234 3614.095458984375 85.16661071777344 3803.9052734375 85.17911529541016 13483.6845703125 85.18561553955078 3914.310546875 85.52389526367188 4885.49853515625 86.94752502441406 3895.02197265625 87.3768310546875 4253.423828125 88.32550048828125 4899.3310546875 88.3672866821289 4421.59619140625 92.83622741699219 4144.384765625 95.95854187011719 5936.1455078125 95.98414611816406 10523.3349609375 95.9903564453125 10164.7041015625 96.00489807128906 5903.72607421875 96.01353454589844 5010.50048828125 96.02300262451172 4688.4033203125 96.0291748046875 10188.8408203125 96.04297637939453 8393.5712890625 96.05142211914062 4903.53466796875 96.05943298339844 5937.533203125 96.06431579589844 3447.592041015625 96.06859588623047 4201.193359375 96.07267761230469 4021.889892578125 96.08615112304688 7793.43017578125 96.12942504882812 5920.63134765625 96.15853881835938 6042.43798828125 98.08405303955078 4862.1484375 107.04972839355469 3499.769775390625 107.05319213867188 3487.22412109375 114.12947845458984 3866.911376953125 131.2550506591797 4397.03564453125 131.72462463378906 3854.1884765625 134.06231689453125 8587.1875 134.0821990966797 6775.42578125 134.0987091064453 3944.875 134.1085968017578 7259.8310546875 134.14613342285156 8379.76953125 134.1580047607422 8345.9736328125 134.17140197753906 4987.66259765625 134.2205352783203 5487.2822265625 134.24143981933594 3880.916259765625 140.87059020996094 4045.485595703125 141.21383666992188 4353.10546875 142.18453979492188 3964.312744140625 166.065185546875 4052.099365234375 173.02197265625 432574.09375 192.3607635498047 4551.486328125 198.7320098876953 7105.44873046875 199.5145721435547 9223.1181640625 200.2579345703125 8964.9287109375 200.29014587402344 6547.083984375 200.3228759765625 8126.19970703125 200.34234619140625 4109.2470703125 200.3910675048828 8805.9091796875 200.41748046875 7575.49951171875 200.45114135742188 8907.376953125 200.53384399414062 7324.72119140625 200.60166931152344 4238.1884765625 200.61297607421875 5291.21435546875 206.0477294921875 4240.77392578125 216.95094299316406 5221.25341796875 224.36204528808594 4069.96337890625 245.18231201171875 4125.0244140625 260.78399658203125 8921.06640625 266.501708984375 4059.37255859375 271.23968505859375 9506.2421875 271.27203369140625 4735.6328125 278.69110107421875 4644.81689453125 280.5793762207031 3538.836669921875 281.0795593261719 9004.44140625 283.5763854980469 4185.2880859375 283.8623962402344 10271.4404296875 320.4549560546875 4481.8271484375 331.2427062988281 5993.046875 331.40325927734375 5016.07763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676204 PEPMASS=151.0401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676204 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676204 SCANS=246 56.14322280883789 6493.568359375 56.146366119384766 6347.22509765625 56.15208053588867 13533.4814453125 56.15544509887695 18160.970703125 56.15857696533203 21341.326171875 56.163761138916016 19508.169921875 56.16709899902344 15872.033203125 56.17098617553711 20726.099609375 56.17619323730469 14540.7705078125 56.18130874633789 27082.05859375 56.1846923828125 10410.5 56.18844985961914 18650.607421875 56.191810607910156 14181.453125 56.19396209716797 16217.0 56.1970100402832 7947.609375 56.20267105102539 10643.6005859375 56.2065544128418 16544.0 56.212162017822266 12703.56640625 56.21599578857422 16951.3359375 56.21870040893555 13873.2587890625 56.221214294433594 6961.607421875 56.22883987426758 13826.2626953125 56.23319625854492 6443.83837890625 56.241539001464844 12612.998046875 56.25358200073242 9220.728515625 56.2574462890625 5843.912109375 56.26591491699219 6789.216796875 56.27922821044922 4639.12548828125 56.290340423583984 4908.31884765625 60.55400085449219 3861.725341796875 67.91382598876953 4579.986328125 72.12164306640625 6134.9404296875 72.12670135498047 10030.7109375 72.13011932373047 6701.9541015625 72.13465118408203 6112.85986328125 72.13914489746094 12123.4384765625 72.14457702636719 15059.1337890625 72.14789581298828 11301.82421875 72.15359497070312 10908.71875 72.16045379638672 13170.1044921875 72.1666030883789 11028.2041015625 72.1703872680664 11536.2861328125 72.1748046875 6891.94091796875 72.18136596679688 11680.6337890625 72.19252014160156 5620.14013671875 72.19693756103516 12252.4677734375 72.20189666748047 7798.302734375 72.20514678955078 6459.759765625 72.21406555175781 12610.7802734375 72.23143005371094 10545.236328125 72.24927520751953 8015.80712890625 72.26007843017578 5697.41015625 72.26624298095703 3773.4560546875 82.74134826660156 4037.068359375 85.18191528320312 14104.51953125 85.18755340576172 4559.37646484375 87.11175537109375 3861.003173828125 90.29935455322266 4049.62939453125 93.03494262695312 12040.126953125 96.01358032226562 4659.56005859375 96.02212524414062 4841.08203125 96.03530883789062 5431.81396484375 96.0435562133789 6722.36669921875 96.04938507080078 16112.2353515625 96.05950927734375 6309.76806640625 96.06300354003906 6431.87060546875 96.07103729248047 9715.6201171875 96.07764434814453 6784.2919921875 96.10054779052734 11041.6572265625 96.12476348876953 9140.36328125 96.15159606933594 6534.9091796875 96.15668487548828 4502.71923828125 96.17138671875 5401.86181640625 96.20537567138672 4578.81201171875 107.0504379272461 911523.3125 120.33171844482422 3696.076416015625 121.02926635742188 8105.92724609375 123.29154968261719 3676.506103515625 126.3597412109375 3828.87548828125 131.26052856445312 4339.119140625 131.26715087890625 7330.30078125 134.1289520263672 5545.38720703125 134.1398162841797 9515.603515625 134.14666748046875 6432.44970703125 134.16726684570312 6005.2919921875 134.1777801513672 7988.08447265625 134.223876953125 11792.8994140625 134.29776000976562 4627.42626953125 137.8996124267578 5586.96044921875 150.7952117919922 4631.36181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676205 PEPMASS=303.08728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676205 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676205 SCANS=767 72.13996887207031 12660.166015625 72.14362335205078 12174.259765625 72.15767669677734 17686.3828125 72.16107177734375 14944.2216796875 72.1676025390625 8564.6845703125 72.17139434814453 13100.2265625 72.18019104003906 6385.58642578125 72.19071197509766 10109.8525390625 72.19600677490234 11468.3388671875 72.2007827758789 8666.583984375 72.20741271972656 6170.31982421875 72.21135711669922 9016.2109375 72.21485900878906 4553.912109375 72.22067260742188 4326.21533203125 72.22476959228516 4625.0810546875 72.22937774658203 12202.791015625 72.24722290039062 8845.607421875 72.26438903808594 7931.849609375 77.0399169921875 70872.703125 79.01934051513672 17583.7578125 79.69226837158203 3767.580810546875 81.0348129272461 32080.220703125 83.0362777709961 4229.66162109375 83.05045318603516 34671.74609375 84.79306030273438 3805.2275390625 85.17034149169922 7744.2109375 85.17753601074219 13240.5830078125 85.19129943847656 4243.642578125 88.23672485351562 4469.177734375 88.60569763183594 4219.49267578125 93.03485107421875 394654.9375 93.87454986572266 3879.284423828125 96.03824615478516 6852.9990234375 96.06670379638672 13871.2763671875 96.07686614990234 7879.93359375 96.08493041992188 6208.138671875 96.10578918457031 8263.060546875 96.11370086669922 5322.88037109375 96.12142181396484 8882.083984375 96.13128662109375 5447.78955078125 96.1431884765625 6437.26025390625 96.15069580078125 5856.2548828125 96.17081451416016 10291.72265625 96.19758605957031 8417.259765625 96.2247543334961 5027.99951171875 106.04269409179688 13618.62109375 107.01239776611328 11606.7470703125 107.05046081542969 1821112.125 107.06539154052734 14177.9892578125 107.06851196289062 9080.634765625 108.0219497680664 43444.60546875 109.02969360351562 58532.015625 111.04544067382812 23022.6875 121.02981567382812 254355.53125 122.09149169921875 3739.930419921875 134.16502380371094 9786.87890625 134.1740264892578 9705.4990234375 134.20863342285156 5615.1630859375 134.2194366455078 9862.91796875 134.22923278808594 4479.09228515625 134.25601196289062 7006.8564453125 134.29031372070312 5606.45166015625 134.32376098632812 4181.5283203125 134.334228515625 6419.755859375 137.8937225341797 5449.9833984375 138.03189086914062 16153.0751953125 150.93023681640625 7127.2109375 150.9527587890625 7228.98681640625 150.9567108154297 5450.58349609375 150.9639434814453 7308.30517578125 150.967529296875 6097.06298828125 150.97496032714844 8408.4482421875 150.98013305664062 8228.32421875 150.98629760742188 9992.0166015625 150.99110412597656 9374.2373046875 150.99720764160156 11241.7041015625 151.0029296875 13371.9951171875 151.0087890625 15617.0673828125 151.0195770263672 15680.6611328125 151.04019165039062 3130976.25 151.05996704101562 12724.474609375 151.0646514892578 17988.654296875 151.0751190185547 13184.16796875 151.08126831054688 13396.693359375 151.0863800048828 10897.1953125 151.09832763671875 10331.53125 151.1088104248047 6946.13623046875 151.11477661132812 7021.43505859375 151.12171936035156 8131.3974609375 151.13204956054688 6200.765625 151.1374053955078 5406.24169921875 151.14356994628906 4873.51220703125 151.18112182617188 3911.452880859375 192.34307861328125 7775.58642578125 198.7327117919922 7304.791015625 199.51437377929688 7814.1181640625 200.39605712890625 3973.149169921875 200.41253662109375 11699.9462890625 200.49522399902344 11960.27734375 200.56077575683594 6827.00732421875 200.59030151367188 6447.88671875 200.60691833496094 6315.20458984375 200.6741485595703 4703.1005859375 200.6857452392578 6234.34716796875 214.55389404296875 4712.17626953125 259.0611267089844 4839.4521484375 260.7057800292969 10149.1103515625 263.9638977050781 3975.356201171875 271.14239501953125 4430.5966796875 271.2312927246094 10079.765625 273.6104431152344 5482.41162109375 279.0830078125 4012.061279296875 279.1885681152344 4659.1298828125 279.5638427734375 4210.318359375 279.70452880859375 4214.38916015625 283.86187744140625 9798.2978515625 301.36077880859375 4372.689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676206 PEPMASS=325.070099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676206 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676206 SCANS=808 76.75151062011719 3687.447998046875 85.18033599853516 5204.42724609375 85.18586730957031 14600.275390625 91.01577758789062 3857.822265625 93.81184387207031 4154.27978515625 96.05512237548828 4364.939453125 96.05907440185547 6452.82177734375 96.0802993774414 11365.5185546875 96.08685302734375 14402.4560546875 96.0956802368164 7560.55615234375 96.1031723022461 4686.0986328125 96.10834503173828 7876.5361328125 96.11254119873047 7426.548828125 96.11871337890625 5837.38427734375 96.1319351196289 3828.089111328125 96.1427001953125 4605.52978515625 96.15847778320312 8652.0908203125 96.16214752197266 7449.35888671875 96.1700668334961 10526.3828125 96.197509765625 5113.49169921875 96.205322265625 4514.50634765625 107.05033874511719 79727.8203125 113.4104995727539 3854.3896484375 125.53388214111328 3971.86328125 131.93508911132812 3779.0029296875 134.19686889648438 10431.14453125 134.21328735351562 4813.49560546875 134.23208618164062 6367.814453125 134.2389678955078 6803.12646484375 134.26821899414062 5740.85009765625 134.28810119628906 6925.67626953125 134.30111694335938 5644.90966796875 134.3128662109375 5140.2685546875 137.89181518554688 5362.7880859375 151.04006958007812 363078.21875 166.8483428955078 7168.9765625 173.02183532714844 15037.078125 191.018310546875 8364.7265625 192.3328094482422 3867.6650390625 192.34449768066406 6130.357421875 197.4936981201172 3725.30126953125 198.73614501953125 5593.87890625 199.50970458984375 9068.173828125 200.44879150390625 12482.205078125 200.4810028076172 5523.1904296875 200.52645874023438 7861.22021484375 200.53836059570312 6693.42236328125 200.5852508544922 5462.609375 200.61685180664062 10792.125 200.64804077148438 5722.6689453125 200.66969299316406 4791.517578125 200.7006378173828 6968.92724609375 200.81472778320312 3803.858642578125 205.98590087890625 7730.72314453125 242.08470153808594 4116.029296875 260.6986999511719 8511.70703125 271.2080078125 7229.873046875 271.2373046875 10355.51171875 273.6053771972656 5643.18212890625 278.1983947753906 3807.80859375 279.5558776855469 4267.49267578125 279.8744201660156 4919.388671875 280.1911315917969 7192.90576171875 280.3058166503906 5382.11181640625 280.4668273925781 4207.93115234375 283.47760009765625 5542.14697265625 283.86346435546875 10334.49609375 307.0599060058594 22015.162109375 331.337158203125 5134.2568359375 331.4848937988281 6240.1650390625 331.5097961425781 5266.84375 331.5843811035156 5059.3310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676207 PEPMASS=151.040222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676207 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676207 SCANS=755 55.01929473876953 59356.671875 56.16473388671875 6535.7275390625 56.1739616394043 14671.2138671875 56.176849365234375 19232.173828125 56.179832458496094 12438.9423828125 56.18899154663086 26789.626953125 56.19158172607422 5436.6875 56.195682525634766 9428.7861328125 56.19768142700195 11661.9013671875 56.20143508911133 13212.5478515625 56.20482635498047 23492.490234375 56.20988082885742 19743.8203125 56.21409225463867 12938.2080078125 56.216712951660156 7923.20458984375 56.22419357299805 18012.265625 56.22882843017578 6894.02392578125 56.23299026489258 14292.8232421875 56.23696517944336 19383.794921875 56.24241638183594 5617.4580078125 56.244632720947266 7571.126953125 56.24988555908203 13328.873046875 56.25466537475586 7798.98095703125 56.26268768310547 7329.2265625 56.26737594604492 7378.8115234375 56.276004791259766 8511.0244140625 56.27907180786133 6253.76513671875 56.29005813598633 3845.948486328125 56.29153060913086 3658.1796875 56.29997634887695 4849.16259765625 56.303348541259766 3934.601806640625 56.314918518066406 3231.9482421875 56.315982818603516 3261.51123046875 57.03487014770508 8758.4736328125 58.17934036254883 4319.22802734375 65.00347900390625 9994.123046875 65.0400390625 89391.7109375 66.68016052246094 4060.5615234375 67.01932525634766 12570.4423828125 67.89268493652344 4625.20703125 68.9985580444336 5301.41845703125 69.03510284423828 19537.212890625 69.6813735961914 3945.080810546875 71.01398468017578 6437.9208984375 71.10478210449219 3651.6396484375 72.14967346191406 9129.12109375 72.15321350097656 5880.77197265625 72.16739654541016 15201.4775390625 72.17117309570312 13825.75 72.18070983886719 8867.466796875 72.1864013671875 11374.5771484375 72.1934585571289 11915.3740234375 72.1987533569336 14137.9033203125 72.20359802246094 6763.81982421875 72.21037292480469 8956.7607421875 72.21417236328125 10148.9052734375 72.21910095214844 11296.9375 72.2251968383789 5408.7587890625 72.2308349609375 10545.8701171875 72.24207305908203 7834.98486328125 72.24822235107422 6210.330078125 72.2596664428711 7912.33984375 72.2633056640625 5544.7529296875 72.2775650024414 7194.85595703125 72.29537200927734 6093.83349609375 72.3117904663086 3965.139892578125 77.04002380371094 573005.1875 79.01925659179688 127917.5546875 80.02725982666016 12951.2724609375 81.034912109375 236857.921875 83.01424407958984 26656.455078125 83.05056762695312 252919.703125 85.17855834960938 11439.0146484375 85.19164276123047 4326.72509765625 86.03548431396484 4170.89990234375 91.01922607421875 19898.11328125 92.02693939208984 11208.20703125 92.21513366699219 4000.813232421875 92.48399353027344 4002.53076171875 92.4869613647461 3830.667724609375 93.0007095336914 5760.3896484375 93.00325775146484 5407.005859375 93.00621032714844 6197.2998046875 93.00824737548828 5444.7744140625 93.0113754272461 8150.2099609375 93.0143051147461 9186.8203125 93.01705932617188 8198.591796875 93.02250671386719 15748.6103515625 93.03490447998047 2161599.25 93.04429626464844 10337.8955078125 93.04606628417969 9043.4208984375 93.049560546875 14455.1708984375 93.05763244628906 9432.7275390625 93.05996704101562 7051.447265625 93.06230926513672 5767.47607421875 93.06550598144531 5061.63232421875 93.0685043334961 6024.623046875 93.07103729248047 5139.63916015625 94.21028900146484 4160.30322265625 95.01419830322266 46741.03515625 96.07283782958984 7118.5546875 96.07906341552734 11314.51171875 96.08531951904297 6291.46826171875 96.10702514648438 8842.6533203125 96.11392974853516 8661.5087890625 96.12744903564453 4205.10986328125 96.13965606689453 9812.9296875 96.14505767822266 7005.14208984375 96.1535873413086 5878.40625 96.16157531738281 4714.193359375 96.16948699951172 10103.755859375 96.1873779296875 6529.45751953125 96.1917495727539 4467.3876953125 96.19808959960938 5279.2802734375 96.21514129638672 7812.97802734375 96.24222564697266 7404.93798828125 97.02977752685547 8491.9296875 106.04281616210938 99707.0859375 106.98519897460938 10986.470703125 107.0018539428711 11452.3544921875 107.00482940673828 7850.5478515625 107.01345825195312 47987.9296875 107.02151489257812 13855.8564453125 107.02536010742188 20541.38671875 107.02816009521484 14197.9521484375 107.03173065185547 18354.662109375 107.03535461425781 28372.3359375 107.03816223144531 16233.267578125 107.05050659179688 3545363.25 107.06209564208984 22671.8515625 107.06497955322266 17456.654296875 107.0687484741211 24230.0390625 107.07207489013672 20998.982421875 107.07494354248047 12984.4853515625 107.07889556884766 20547.533203125 107.08183288574219 12396.2705078125 107.08533477783203 12749.955078125 108.0219497680664 225941.75 109.02970123291016 338184.71875 110.03744506835938 14731.0771484375 111.04545593261719 153799.296875 120.02245330810547 9692.927734375 121.01170349121094 11527.6875 121.02982330322266 1477035.5 121.04874420166016 6079.88232421875 121.0520248413086 10374.822265625 122.03812408447266 19011.951171875 123.2138900756836 3894.760498046875 124.01651000976562 13982.5458984375 134.17994689941406 6021.53125 134.1905059814453 6492.677734375 134.20663452148438 6792.60302734375 134.22691345214844 6562.3544921875 134.24176025390625 4983.955078125 134.26023864746094 6472.69970703125 134.27932739257812 10148.2978515625 134.32310485839844 4798.18115234375 134.3850860595703 7048.8408203125 134.40396118164062 4943.3896484375 137.02435302734375 9706.5478515625 138.03245544433594 61519.7890625 151.03944396972656 8061.208984375 158.38011169433594 3997.489501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676208 PEPMASS=303.08725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676208 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676208 SCANS=756 72.1517562866211 6650.8525390625 72.15624237060547 7691.87158203125 72.16622161865234 6589.9912109375 72.1724624633789 12139.7802734375 72.18971252441406 16171.0322265625 72.2012939453125 16178.8828125 72.20477294921875 8379.9423828125 72.21170806884766 17755.41015625 72.22106170654297 6401.54931640625 72.22808074951172 8159.25 72.2346420288086 9559.171875 72.24163818359375 4754.04541015625 72.2520980834961 11065.1064453125 72.26012420654297 5528.46337890625 72.26223754882812 5165.54541015625 72.27043151855469 8680.7890625 72.27377319335938 5260.42431640625 72.27776336669922 8571.9228515625 77.03993225097656 63289.44921875 79.01920318603516 18210.458984375 81.03484344482422 33460.02734375 83.050537109375 35328.67578125 85.1699447631836 3712.499267578125 85.18255615234375 12578.8154296875 85.19596099853516 4626.25732421875 87.21398162841797 4631.17041015625 93.03485107421875 426853.09375 95.01438903808594 7191.31982421875 96.07771301269531 8317.705078125 96.08428192138672 8902.1865234375 96.09000396728516 3969.178955078125 96.10662078857422 10980.8701171875 96.11515808105469 6435.8935546875 96.12337493896484 12229.3037109375 96.14007568359375 9351.29296875 96.17639923095703 8445.6416015625 96.18980407714844 5754.333984375 96.201904296875 7546.09716796875 106.04251098632812 13907.5947265625 107.01225280761719 9630.986328125 107.03202056884766 13672.0712890625 107.03480529785156 8679.3720703125 107.03872680664062 14707.2236328125 107.05046844482422 1977737.75 107.06010437011719 9790.80078125 107.06550598144531 14595.2265625 107.06810760498047 7614.97314453125 107.07553100585938 10978.3046875 108.02203369140625 43494.9140625 109.0296859741211 68942.6484375 110.03955841064453 3833.870849609375 111.04547119140625 28217.716796875 121.02983856201172 294196.1875 131.25450134277344 7542.1015625 134.18348693847656 7027.11279296875 134.19847106933594 5507.3232421875 134.21287536621094 4558.080078125 134.2266082763672 7172.6162109375 134.2381134033203 9585.2587890625 134.2664337158203 8256.05859375 134.27920532226562 4509.3916015625 134.29319763183594 7873.728515625 134.32656860351562 4432.78076171875 134.3454132080078 4945.4228515625 134.38803100585938 5403.97265625 137.45944213867188 4240.16064453125 137.89683532714844 3829.41845703125 138.0325469970703 6768.841796875 150.91329956054688 4415.44482421875 150.91839599609375 3943.02294921875 150.9243621826172 4915.3125 150.92970275878906 4573.5859375 150.93568420410156 5005.53271484375 150.94149780273438 6369.7236328125 150.94677734375 7155.4228515625 150.95664978027344 5563.23681640625 150.9639434814453 8665.0341796875 150.9703826904297 11678.109375 150.98080444335938 12670.33203125 150.98658752441406 11817.7021484375 150.99757385253906 15117.7255859375 151.00181579589844 13359.92578125 151.00927734375 21202.41015625 151.02032470703125 24026.912109375 151.04019165039062 3544440.0 151.0546417236328 19057.662109375 151.06527709960938 24079.646484375 151.07595825195312 18790.390625 151.0806884765625 14226.361328125 151.09178161621094 10661.7099609375 151.09828186035156 11606.6748046875 151.1030731201172 9063.3623046875 151.1083526611328 8529.001953125 151.11351013183594 8279.7734375 151.12051391601562 8067.404296875 151.12757873535156 7491.50048828125 151.1375732421875 6830.3779296875 151.1430206298828 5994.78271484375 151.15428161621094 4979.77685546875 151.1600799560547 4782.5947265625 166.85560607910156 5069.46337890625 192.33670043945312 7137.224609375 198.73716735839844 7994.458984375 199.51104736328125 8534.13671875 200.44654846191406 5230.8466796875 200.47149658203125 5534.6435546875 200.5191650390625 10723.982421875 200.54820251464844 6780.39013671875 200.5676727294922 5878.72802734375 200.60928344726562 6370.40771484375 200.62680053710938 6489.90673828125 200.64259338378906 7064.39697265625 200.6885223388672 7369.8857421875 200.70787048339844 4719.3720703125 200.78855895996094 4836.75048828125 205.99417114257812 7509.61328125 220.27444458007812 3584.86328125 223.87124633789062 3605.39794921875 240.25709533691406 4565.18359375 260.7104187011719 7590.8095703125 271.22528076171875 10910.380859375 279.19012451171875 3940.309326171875 281.6590881347656 4036.4990234375 283.8626708984375 14762.9296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676209 PEPMASS=325.068909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676209 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676209 SCANS=803 81.37239074707031 3121.60400390625 85.1852035522461 5127.25927734375 85.19113159179688 11153.5078125 93.98702239990234 3667.673828125 96.11971282958984 8514.22265625 96.13675689697266 9456.701171875 96.14604187011719 14800.9013671875 96.17607879638672 6126.42431640625 96.19222259521484 11528.8310546875 96.2065200805664 6387.4150390625 96.23544311523438 6524.26611328125 96.24494934082031 4924.029296875 96.27291107177734 5965.02490234375 98.87720489501953 4246.93310546875 101.13316345214844 3939.509765625 107.0504150390625 104233.1953125 123.3155746459961 3664.689208984375 131.26234436035156 6126.04345703125 134.239501953125 5867.07275390625 134.2823944091797 8979.7412109375 134.2897491455078 3404.3232421875 134.32122802734375 6650.34228515625 134.34242248535156 5529.4013671875 134.35382080078125 5799.6552734375 134.37384033203125 4915.951171875 134.3806610107422 4231.345703125 134.39231872558594 6848.15478515625 134.42066955566406 3527.88916015625 134.42947387695312 3722.59619140625 134.43692016601562 4474.7216796875 151.0401153564453 475937.71875 173.02198791503906 8530.2587890625 173.5947265625 5619.51953125 191.02024841308594 12997.3095703125 192.34912109375 5831.0498046875 198.73641967773438 6481.83544921875 199.51010131835938 9926.1787109375 200.57290649414062 7785.0146484375 200.58758544921875 7639.171875 200.62789916992188 5470.90185546875 200.63795471191406 6374.76025390625 200.65765380859375 8636.3994140625 200.68173217773438 7036.23779296875 200.70477294921875 4440.462890625 200.7144775390625 4284.3583984375 200.7545928955078 9908.677734375 200.83595275878906 11113.041015625 200.91773986816406 4520.5126953125 206.00352478027344 7852.87841796875 260.7256164550781 5155.8349609375 271.2427062988281 11868.736328125 273.6086120605469 5937.46044921875 278.4604187011719 4198.16943359375 280.6363525390625 4332.498046875 281.5451965332031 4243.974609375 283.8630065917969 11426.74609375 284.951904296875 5547.37939453125 299.59869384765625 3764.159912109375 307.0581359863281 27492.619140625 331.53076171875 5332.96728515625 331.7447509765625 6433.46533203125 331.8769226074219 5142.72412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676210 PEPMASS=151.040619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676210 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676210 SCANS=33 56.08988952636719 9928.15234375 56.09522247314453 9157.3212890625 56.098228454589844 17184.720703125 56.101680755615234 20347.7265625 56.10490798950195 9137.17578125 56.106895446777344 14083.7216796875 56.110633850097656 7547.041015625 56.11390686035156 24473.791015625 56.11763000488281 19223.720703125 56.12337875366211 23661.017578125 56.12696838378906 11863.90234375 56.12905502319336 12671.556640625 56.132259368896484 13750.17578125 56.13729476928711 12321.392578125 56.13994598388672 11788.6611328125 56.1428108215332 7937.02490234375 56.14720153808594 17732.84375 56.15294647216797 9310.029296875 56.15937423706055 16153.5322265625 56.16621017456055 5397.087890625 56.171363830566406 11736.830078125 56.17404556274414 11232.7041015625 56.17574691772461 7218.3271484375 56.17879867553711 6752.017578125 56.18312072753906 7689.685546875 56.186256408691406 12103.8046875 56.19221496582031 5054.58837890625 56.1959342956543 7070.1962890625 56.198421478271484 8172.55126953125 56.21058654785156 6026.83154296875 57.53328323364258 3772.80810546875 66.36126708984375 4112.1318359375 72.03733825683594 4907.7275390625 72.04874420166016 6790.72412109375 72.0538330078125 11267.083984375 72.06155395507812 6180.16845703125 72.06615447998047 11419.6708984375 72.072021484375 19711.91796875 72.0785903930664 8970.794921875 72.08670043945312 12822.61328125 72.09123229980469 9290.5244140625 72.094482421875 6084.2080078125 72.10209655761719 8044.2998046875 72.10580444335938 10238.466796875 72.11051940917969 7109.3359375 72.12323760986328 12825.1435546875 72.13770294189453 5151.6044921875 72.14147186279297 10278.353515625 72.15946197509766 9700.8935546875 72.16712188720703 4499.3583984375 72.17739868164062 6746.07373046875 79.3594741821289 4088.5400390625 85.2508773803711 4797.99560546875 85.25823974609375 9786.73046875 85.26607513427734 4243.27001953125 85.27149963378906 5855.32568359375 89.2482681274414 4549.12255859375 94.1474380493164 3945.886474609375 95.91852569580078 4970.4970703125 95.92594146728516 4318.2666015625 95.9393081665039 5608.001953125 95.95181274414062 15018.5458984375 95.97074890136719 8254.388671875 95.97759246826172 6246.81689453125 95.989990234375 4480.69970703125 95.99417114257812 6281.02392578125 95.99967193603516 7297.32177734375 96.00740814208984 6937.16015625 96.02692413330078 9914.3671875 96.03499603271484 5249.71826171875 96.05518341064453 10173.703125 96.06151580810547 4261.091796875 96.08235168457031 7831.78515625 96.10902404785156 4352.85546875 100.63326263427734 4217.26953125 104.90876007080078 4005.605224609375 106.9887924194336 9267.0556640625 106.99134063720703 5094.31201171875 107.00546264648438 13153.4736328125 107.00821685791016 7530.166015625 107.0121841430664 11995.56640625 107.01496887207031 8109.150390625 107.01884460449219 15290.6748046875 107.02203369140625 13199.6630859375 107.02548217773438 13736.2021484375 107.02865600585938 17643.17578125 107.0320816040039 19710.794921875 107.03541564941406 20138.12890625 107.03889465332031 20323.056640625 107.05076599121094 3212543.0 107.06222534179688 14621.833984375 107.06552124023438 19100.1171875 107.06896209716797 19420.69921875 107.0721435546875 15665.837890625 107.07565307617188 17436.33984375 107.07864379882812 11480.2412109375 107.0823745727539 13680.5576171875 107.08562469482422 11111.525390625 107.09249114990234 11451.537109375 107.09510803222656 5848.30712890625 107.0992202758789 10710.3408203125 107.1019515991211 5642.064453125 131.24107360839844 5593.8662109375 133.99777221679688 6989.314453125 134.0069580078125 12693.69921875 134.02774047851562 7759.77099609375 134.05226135253906 6182.97412109375 134.0719451904297 5921.0439453125 134.08412170410156 8158.24609375 134.09735107421875 8473.6572265625 134.14239501953125 5356.69775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676211 PEPMASS=303.087341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676211 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676211 SCANS=690 70.95884704589844 11150.57421875 70.96269226074219 11270.841796875 70.97044372558594 5164.82275390625 70.97669982910156 17058.0078125 70.97964477539062 19768.96484375 70.98895263671875 14047.107421875 70.99552154541016 8533.5380859375 71.00052642822266 14860.35546875 71.0044174194336 6832.90625 71.0110855102539 10013.390625 71.01779174804688 5506.2451171875 71.02346801757812 9585.9716796875 71.02962493896484 8679.169921875 71.03459930419922 10598.107421875 71.04116821289062 11634.4462890625 71.05110931396484 9500.291015625 71.05848693847656 6595.16748046875 71.06827545166016 10192.0498046875 71.07583618164062 6522.34814453125 71.08515930175781 6116.826171875 71.09440612792969 5728.23828125 71.11131286621094 4778.6162109375 74.2260513305664 4446.11767578125 74.85001373291016 3424.08154296875 77.03992462158203 57827.97265625 79.01927185058594 20634.064453125 80.06129455566406 4255.69189453125 81.03477478027344 36188.7265625 83.05034637451172 34885.52734375 83.05522918701172 3969.36767578125 85.2339096069336 3307.430419921875 85.24063110351562 5790.0166015625 85.24624633789062 13432.533203125 85.25972747802734 4284.322265625 88.81404876708984 5534.39697265625 93.03479766845703 369182.21875 94.4682388305664 6704.53076171875 94.47405242919922 5488.33935546875 94.48917388916016 6978.13134765625 94.49393463134766 11871.5380859375 94.501953125 6863.388671875 94.50794219970703 9419.85546875 94.5120849609375 7250.197265625 94.51874542236328 6044.41796875 94.52462768554688 7939.7490234375 94.54205322265625 8460.9736328125 94.55064392089844 8412.767578125 94.56097412109375 9161.8623046875 94.58042907714844 5698.373046875 94.58867645263672 8750.1259765625 94.60250854492188 4842.52734375 94.64147186279297 7057.04052734375 94.65201568603516 3907.235595703125 95.0138168334961 5249.65576171875 95.21976470947266 4706.2158203125 98.38166809082031 4669.744140625 106.04251098632812 14722.1259765625 107.012451171875 7904.50927734375 107.01846313476562 7790.2353515625 107.02217102050781 11027.4736328125 107.02532196044922 4411.23193359375 107.02861785888672 12808.2578125 107.0504150390625 1841087.75 108.02177429199219 31061.017578125 109.02969360351562 58797.5234375 111.04534149169922 26973.1875 121.02971649169922 241638.328125 130.80409240722656 3961.271240234375 131.22019958496094 7045.91845703125 131.93572998046875 5268.6015625 131.96865844726562 9409.583984375 131.9800262451172 5947.49951171875 131.9979705810547 8001.54150390625 132.0108642578125 6031.5556640625 132.0449981689453 7319.77734375 132.06861877441406 6665.94189453125 132.1156005859375 5587.86572265625 138.0322723388672 10741.732421875 150.9586181640625 9255.6787109375 150.96951293945312 8103.1865234375 150.97471618652344 8757.0556640625 150.9807891845703 11814.951171875 150.98622131347656 11296.87890625 150.99179077148438 13126.5634765625 150.99693298339844 11134.80078125 151.00311279296875 15456.0810546875 151.0083770751953 15218.2822265625 151.01438903808594 20382.0703125 151.0194549560547 15346.7490234375 151.0400848388672 3111075.5 151.0594482421875 13753.279296875 151.06459045410156 17400.1953125 151.07020568847656 17252.48828125 151.07608032226562 17528.056640625 151.08091735839844 13255.7763671875 151.0870819091797 12589.3603515625 151.0927734375 12249.84375 151.09803771972656 9411.685546875 151.10397338867188 9559.08984375 151.1095733642578 8560.81640625 151.11495971679688 7006.958984375 151.13809204101562 7336.32275390625 151.1549530029297 6375.99072265625 151.15960693359375 4945.09814453125 157.40484619140625 5321.1328125 166.95639038085938 4704.57177734375 169.56959533691406 4389.4619140625 191.07810974121094 6303.6484375 191.1000213623047 12823.2197265625 191.1129150390625 11079.796875 191.1205596923828 11190.302734375 191.13563537597656 8898.25390625 192.28509521484375 8143.9208984375 197.1313018798828 8093.15771484375 197.1497344970703 7397.53076171875 197.1698455810547 8407.935546875 197.208740234375 7148.22509765625 197.23263549804688 9359.783203125 197.251708984375 10420.6689453125 197.29794311523438 11965.4326171875 197.33026123046875 6132.861328125 197.3816680908203 8286.1484375 197.4593963623047 3439.2470703125 199.02581787109375 7503.32958984375 199.82949829101562 11112.7880859375 206.1212158203125 6122.0966796875 206.66734313964844 5627.63720703125 237.32286071777344 4478.28369140625 238.1175079345703 4383.4267578125 250.58766174316406 5261.1513671875 260.8738098144531 7969.3154296875 271.1540222167969 11909.8798828125 273.6168518066406 5335.1298828125 283.8641357421875 15621.43359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676212 PEPMASS=325.069458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676212 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676212 SCANS=738 85.24646759033203 5561.55615234375 85.25255584716797 13994.2939453125 86.52925872802734 4072.275634765625 94.45108795166016 4100.71240234375 94.4579086303711 4887.98193359375 94.46166229248047 4168.08154296875 94.46880340576172 4862.7666015625 94.47684478759766 9203.8583984375 94.48334503173828 12379.388671875 94.49380493164062 8477.580078125 94.5151596069336 3840.300048828125 94.5219955444336 7364.81201171875 94.53311157226562 9853.9423828125 94.55377960205078 7427.52294921875 94.56356048583984 5827.544921875 94.58021545410156 4766.5380859375 94.60164642333984 5636.02294921875 94.61873626708984 7968.56591796875 94.6460952758789 3877.67431640625 95.25152587890625 4358.248046875 107.05049896240234 59732.7421875 131.94862365722656 7895.765625 131.95932006835938 9000.5888671875 131.9751739501953 5715.51220703125 131.99061584472656 4542.4716796875 132.00244140625 6106.85205078125 132.01748657226562 3948.322509765625 132.0415802001953 6863.72509765625 132.0537567138672 6671.052734375 132.06365966796875 8342.7353515625 132.09327697753906 6285.1494140625 132.13658142089844 6349.72314453125 138.3487091064453 4116.64599609375 151.04019165039062 271111.1875 160.27825927734375 3750.7353515625 166.95970153808594 4655.65771484375 173.0220489501953 7893.7734375 192.28353881835938 9151.56640625 197.10804748535156 9764.3291015625 197.16912841796875 3459.845947265625 197.1864471435547 6330.603515625 197.24295043945312 9901.1357421875 197.27308654785156 12037.201171875 197.36102294921875 5500.67431640625 197.38365173339844 5681.74169921875 197.3997039794922 5203.45849609375 197.4210968017578 6518.50146484375 197.50189208984375 3912.886962890625 199.02890014648438 6513.74853515625 199.8295135498047 6146.86328125 202.44195556640625 4463.8671875 206.10707092285156 3425.6611328125 206.122802734375 6562.11279296875 214.2398223876953 6320.97607421875 235.28794860839844 4494.0419921875 250.51524353027344 4113.3291015625 260.8731384277344 6705.07080078125 271.1490478515625 12878.998046875 273.61077880859375 5809.65234375 276.6483154296875 4047.166015625 280.36309814453125 4563.08251953125 281.16473388671875 5203.51171875 281.41070556640625 4208.8095703125 283.864501953125 16760.357421875 307.0595703125 18782.3046875 319.7031555175781 4680.7119140625 325.92376708984375 6201.92724609375 325.972900390625 4534.431640625 331.9078063964844 4274.32958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676213 PEPMASS=151.04007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676213 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676213 SCANS=743 52.097389221191406 4082.691162109375 54.45087432861328 4140.06591796875 55.2021598815918 7704.259765625 55.20548629760742 9906.3349609375 55.2086296081543 7935.99853515625 55.21146011352539 4415.439453125 55.21674728393555 18092.068359375 55.220951080322266 16289.70703125 55.224308013916016 9584.7509765625 55.227500915527344 30808.16015625 55.23313903808594 17516.2109375 55.23632049560547 11333.8779296875 55.23959732055664 14448.3779296875 55.24447250366211 23896.26953125 55.24748992919922 11095.5986328125 55.25092315673828 14888.51171875 55.253963470458984 11966.802734375 55.256683349609375 8503.572265625 55.2588005065918 16502.21875 55.26436233520508 7369.9853515625 55.2669563293457 11856.662109375 55.27008056640625 19321.341796875 55.27482223510742 7012.50341796875 55.27800369262695 5374.466796875 55.28155517578125 9631.1259765625 55.284751892089844 13500.275390625 55.288490295410156 7367.84716796875 55.29140090942383 8437.666015625 55.296478271484375 8286.14453125 55.3001594543457 8054.525390625 55.303321838378906 10030.880859375 55.308101654052734 7386.71142578125 55.312320709228516 5707.37890625 55.3154411315918 7037.896484375 55.319854736328125 6808.39306640625 55.32426452636719 5660.58056640625 60.22459411621094 4118.34228515625 67.7766342163086 4519.1044921875 67.97102355957031 3823.61865234375 68.61853790283203 4078.74365234375 70.90081024169922 5004.9716796875 70.91732788085938 7115.732421875 70.9234390258789 11533.326171875 70.9278335571289 6033.0166015625 70.93341064453125 17336.701171875 70.93775177001953 9916.966796875 70.94060516357422 9164.0107421875 70.94619750976562 9821.3291015625 70.95116424560547 7391.5830078125 70.957763671875 15335.2607421875 70.96611022949219 11240.5009765625 70.97125244140625 4477.6708984375 70.9735336303711 9289.8681640625 70.97785949707031 9765.326171875 70.98129272460938 10154.2998046875 70.9894027709961 7880.21240234375 70.99774169921875 10101.47265625 71.01676940917969 6568.865234375 71.03047180175781 5826.611328125 71.03434753417969 6003.078125 77.03996276855469 9133.6181640625 81.03485107421875 6516.017578125 83.71265411376953 4016.90673828125 84.31524658203125 4227.2060546875 85.23799896240234 5771.5009765625 85.25041961669922 15351.2578125 85.2569351196289 5525.1689453125 85.2638168334961 5319.833984375 85.57113647460938 4297.22412109375 88.45774841308594 6145.13623046875 91.52436065673828 4049.544921875 93.03473663330078 35366.6484375 93.06439208984375 4068.01220703125 94.4168701171875 5011.486328125 94.43267822265625 7098.12841796875 94.43885040283203 10460.9951171875 94.45185089111328 7558.6689453125 94.46174621582031 5719.314453125 94.47090148925781 10345.578125 94.48191833496094 10657.626953125 94.4921646118164 6116.99267578125 94.50360107421875 6032.576171875 94.51798248291016 4221.2412109375 94.52716827392578 6848.86962890625 94.55340576171875 7866.4931640625 94.55975341796875 7797.18408203125 94.57994842529297 7304.572265625 107.015380859375 20463.400390625 107.01856994628906 15256.3095703125 107.03218078613281 23790.197265625 107.03546142578125 39961.86328125 107.03849029541016 21366.328125 107.0504379272461 4459198.5 107.06226348876953 32973.48828125 107.0655288696289 21695.015625 107.06874084472656 34235.8515625 107.08570861816406 13894.765625 107.08891296386719 17194.015625 107.37435150146484 5090.63818359375 114.02076721191406 4267.76220703125 121.02995300292969 24737.556640625 131.8526153564453 3941.7578125 131.89144897460938 8359.810546875 131.91346740722656 6592.69775390625 131.93370056152344 9918.10546875 131.96054077148438 8525.4248046875 131.98219299316406 7075.697265625 131.99639892578125 10930.091796875 132.03541564941406 5788.61376953125 132.06797790527344 4823.5654296875 157.3784942626953 4998.0712890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676214 PEPMASS=303.087067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676214 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676214 SCANS=695 70.92713928222656 5973.48095703125 70.9313735961914 10013.173828125 70.93693542480469 5501.4267578125 70.94441986083984 13627.29296875 70.9486083984375 17480.193359375 70.95358276367188 9696.8701171875 70.95849609375 4851.1142578125 70.96562194824219 10077.06640625 70.97098541259766 12486.0703125 70.97567749023438 11694.1904296875 70.97865295410156 15208.150390625 70.98372650146484 6807.365234375 70.99080657958984 9555.8447265625 71.00074768066406 7994.54345703125 71.00526428222656 9932.818359375 71.00947570800781 6801.58349609375 71.0218276977539 10640.173828125 71.02815246582031 4725.66943359375 71.03916931152344 10144.13671875 71.05642700195312 8467.7958984375 71.0732650756836 5180.9697265625 74.10974884033203 4294.8388671875 77.03997039794922 55980.15234375 79.01923370361328 17129.419921875 81.03496551513672 24947.28515625 83.05055236816406 28337.8359375 85.25379180908203 10941.060546875 85.26274108886719 6072.81298828125 85.63928985595703 3990.877685546875 88.45899963378906 5052.265625 93.03486633300781 323290.25 94.45012664794922 12022.025390625 94.45935821533203 8039.42333984375 94.46546936035156 5003.642578125 94.47929382324219 7540.9130859375 94.48653411865234 11479.2900390625 94.50265502929688 6810.29296875 94.51457214355469 9277.1796875 94.5302505493164 5293.4169921875 94.54476165771484 9023.236328125 94.56314849853516 7971.724609375 94.5722885131836 5286.99609375 94.58026123046875 3370.77880859375 94.58940124511719 5621.7421875 94.6093521118164 6369.89111328125 94.65321350097656 5038.64306640625 95.01393127441406 6544.9033203125 100.78840637207031 4165.888671875 106.0426254272461 7384.43701171875 107.01255798339844 6256.83447265625 107.04269409179688 5098.140625 107.05049896240234 1453770.25 108.02203369140625 28257.6171875 109.02980041503906 49730.54296875 109.66295623779297 5145.45068359375 111.0455322265625 18216.453125 121.02984619140625 196170.1875 131.9132843017578 5173.92236328125 131.92449951171875 7387.58544921875 131.9541015625 10099.029296875 131.9635772705078 5519.083984375 131.98692321777344 5799.93017578125 132.0100555419922 9090.3408203125 132.0567626953125 4124.6005859375 132.06858825683594 4272.4658203125 132.07752990722656 6941.4658203125 132.10980224609375 3897.7353515625 137.02273559570312 4768.6220703125 138.03196716308594 8054.81298828125 150.96974182128906 7560.70556640625 150.9807891845703 8893.802734375 150.98638916015625 9233.7783203125 150.99166870117188 8916.0263671875 150.99755859375 10487.1259765625 151.0026092529297 10593.109375 151.00881958007812 13945.65625 151.01400756835938 12927.673828125 151.01979064941406 12929.533203125 151.0402069091797 2520062.0 151.05926513671875 9316.6181640625 151.06483459472656 15073.8984375 151.07003784179688 13451.6318359375 151.07589721679688 12314.3857421875 151.08099365234375 9338.447265625 151.0870361328125 9128.5615234375 151.0925750732422 8061.55224609375 151.0983123779297 8127.72509765625 151.10411071777344 7458.93505859375 151.10821533203125 4833.9501953125 171.08718872070312 6011.15966796875 173.53973388671875 5299.33544921875 192.28515625 7343.3720703125 192.30081176757812 4608.49169921875 197.02545166015625 7705.455078125 197.04901123046875 6461.65576171875 197.06851196289062 6151.88623046875 197.1044158935547 12001.2265625 197.12966918945312 7445.30419921875 197.16297912597656 9444.3251953125 197.1841278076172 4867.15576171875 197.20486450195312 5857.2744140625 197.2286834716797 10211.4208984375 197.26817321777344 6414.09130859375 197.30918884277344 8426.6552734375 197.34811401367188 4950.625 199.03115844726562 7819.8623046875 199.82615661621094 8842.478515625 201.61854553222656 4048.846435546875 206.12217712402344 6228.4775390625 258.04791259765625 4021.956787109375 258.5537109375 3405.716552734375 260.87237548828125 8586.724609375 271.1549072265625 10985.541015625 279.6364440917969 5105.98779296875 283.8639221191406 17695.810546875 287.8627014160156 4207.04248046875 289.1963806152344 3960.6552734375 313.8334045410156 4026.3369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676215 PEPMASS=325.069305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676215 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676215 SCANS=739 85.2403793334961 6931.79638671875 85.24515533447266 8259.3798828125 85.24930572509766 9166.669921875 85.25654602050781 4861.615234375 94.4185791015625 6145.09912109375 94.44669342041016 13771.1376953125 94.45660400390625 7165.7529296875 94.46707916259766 8685.5888671875 94.47720336914062 7886.26123046875 94.4967041015625 5650.650390625 94.5029067993164 5442.328125 94.51036071777344 4620.736328125 94.52267456054688 9124.7763671875 94.53143310546875 6670.38037109375 94.53787231445312 4959.9716796875 94.54288482666016 4088.5107421875 94.55806732177734 8129.34033203125 94.56498718261719 5228.09326171875 94.58393859863281 4734.74658203125 97.05978393554688 4348.44580078125 107.05043029785156 89771.3125 109.78694152832031 3658.96630859375 131.2392120361328 5343.3359375 131.90155029296875 6973.1103515625 131.91024780273438 10657.8798828125 131.947265625 7753.333984375 131.9506378173828 8004.41455078125 131.98678588867188 6765.91015625 131.99942016601562 8543.107421875 132.04336547851562 6005.17236328125 151.04017639160156 381597.1875 166.95567321777344 4938.6943359375 173.02236938476562 11337.296875 180.27093505859375 4403.53125 191.01910400390625 6957.66064453125 192.32029724121094 6849.7236328125 197.0352325439453 11658.94921875 197.07144165039062 5611.18310546875 197.09613037109375 9566.728515625 197.1110382080078 6494.54736328125 197.1554718017578 4741.509765625 197.17001342773438 5088.6171875 197.19540405273438 11034.94140625 197.24183654785156 6056.84619140625 197.27374267578125 8581.857421875 197.30490112304688 3592.97998046875 199.03561401367188 5868.7265625 199.82614135742188 10530.21484375 206.11952209472656 6722.44287109375 250.95787048339844 4875.94287109375 260.8723449707031 8471.1689453125 271.19073486328125 9412.94140625 273.612060546875 4828.525390625 280.8182373046875 5736.5234375 281.6314392089844 3858.09130859375 283.8622131347656 14428.9521484375 307.0592041015625 24859.859375 325.6738586425781 5490.7177734375 325.8397216796875 4841.2265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676216 PEPMASS=151.040207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676216 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676216 SCANS=747 55.21341323852539 9235.33984375 55.22029113769531 13850.1533203125 55.22451400756836 16142.9833984375 55.23180389404297 31879.35546875 55.23658752441406 29491.447265625 55.239585876464844 15474.537109375 55.24285125732422 29730.248046875 55.24635696411133 23679.25 55.24995803833008 5283.03955078125 55.253631591796875 11117.2880859375 55.256752014160156 18869.982421875 55.26011276245117 11947.1640625 55.26344680786133 9069.4013671875 55.26633071899414 10342.0751953125 55.2696647644043 15204.767578125 55.27558135986328 6728.5693359375 55.28058624267578 12561.443359375 55.28389358520508 9305.734375 55.28889465332031 8425.9775390625 55.29203796386719 14286.7890625 55.29668045043945 7123.93603515625 55.30091857910156 8456.875 55.30385208129883 10935.63671875 55.30765914916992 6100.86181640625 55.31269836425781 6893.9638671875 55.31571578979492 9852.15234375 55.32138442993164 4643.13623046875 55.32476806640625 5004.96826171875 55.327659606933594 9024.8896484375 55.339637756347656 5753.94970703125 55.35096740722656 3954.866943359375 55.742549896240234 3842.711669921875 58.79364013671875 4295.0224609375 60.04777145385742 3738.502685546875 61.54655838012695 3967.339111328125 61.62838363647461 4630.60107421875 66.36955261230469 4111.61865234375 67.86712646484375 3598.983642578125 70.9215316772461 5744.46337890625 70.92708587646484 5362.8466796875 70.93073272705078 7512.14501953125 70.93875122070312 12073.0966796875 70.94454193115234 14534.80078125 70.94913482666016 10882.9716796875 70.95464324951172 14709.2412109375 70.9585189819336 14453.466796875 70.970458984375 8242.2509765625 70.9739990234375 4763.6591796875 70.97869873046875 6397.595703125 70.98462677001953 5457.77001953125 70.9937973022461 5865.4169921875 70.99837493896484 5801.064453125 71.00374603271484 11748.837890625 71.00897216796875 7362.10498046875 71.0152359008789 7450.47802734375 71.02108001708984 9989.126953125 71.02582550048828 5220.978515625 71.05570220947266 4978.90087890625 71.45624542236328 4172.1875 77.04026794433594 10755.7392578125 85.23485565185547 4386.1494140625 85.24830627441406 12768.9677734375 85.25511169433594 3344.25830078125 85.26061248779297 4708.76220703125 85.81062316894531 3481.391357421875 89.01502990722656 4025.68994140625 93.03492736816406 42518.50390625 93.04153442382812 3977.0703125 94.38369750976562 3706.689453125 94.41036987304688 5078.21826171875 94.43801879882812 6139.59033203125 94.4422836303711 5287.990234375 94.44989013671875 9972.8193359375 94.45429229736328 8382.5078125 94.46290588378906 7838.36962890625 94.46807861328125 8325.455078125 94.4798583984375 6410.4892578125 94.48295593261719 5472.859375 94.50248718261719 6165.5986328125 94.51153564453125 4697.26025390625 94.52641296386719 6037.4296875 94.53819274902344 9029.162109375 94.54532623291016 6427.3330078125 94.55307006835938 3936.479248046875 94.56489562988281 6026.82568359375 94.59164428710938 5020.69580078125 95.22010803222656 4211.611328125 107.01876068115234 21200.857421875 107.02194213867188 18338.85546875 107.03218078613281 33701.1796875 107.03536224365234 21352.248046875 107.038818359375 37666.0859375 107.05047607421875 4637509.5 107.06187438964844 17002.69140625 107.06552124023438 36512.6875 107.06880950927734 26823.236328125 107.09571075439453 17529.740234375 107.09886169433594 10546.1328125 109.02955627441406 6463.36181640625 121.02977752685547 29540.634765625 130.7876434326172 3959.56982421875 131.1295166015625 4358.56640625 131.90859985351562 8795.8798828125 131.92019653320312 4464.9951171875 131.92637634277344 5942.56884765625 131.93907165527344 9024.3193359375 131.95254516601562 8715.76953125 131.96969604492188 4643.033203125 131.98146057128906 4235.6796875 131.99114990234375 4489.603515625 132.00881958007812 6195.5078125 132.0438232421875 7320.67041015625 132.0525360107422 6348.05615234375 161.59210205078125 3479.927978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676217 PEPMASS=303.08728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676217 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676217 SCANS=700 70.9332275390625 4525.3759765625 70.94258117675781 7463.4560546875 70.9450454711914 8568.6015625 70.9497299194336 7900.34912109375 70.95097351074219 7872.109375 70.95572662353516 7808.74072265625 70.96112060546875 20820.94921875 70.9648208618164 14322.86328125 70.96949005126953 7768.9931640625 70.9717025756836 7490.5537109375 70.97396850585938 7591.61962890625 70.9800796508789 5258.8486328125 70.98516845703125 15346.9833984375 70.9905776977539 4804.45068359375 70.99501037597656 10861.5244140625 70.9988021850586 11211.3212890625 71.00633239746094 6686.1015625 71.01048278808594 5634.77001953125 71.01825714111328 8467.80859375 71.0251235961914 11207.6533203125 71.03467559814453 6434.67822265625 71.04281616210938 9176.6181640625 71.05144500732422 5851.05322265625 71.05979919433594 8526.5693359375 77.04000854492188 43341.90625 79.01930236816406 16379.4013671875 81.03498840332031 28095.857421875 83.0505142211914 29985.314453125 85.24371337890625 4392.271484375 85.25062561035156 4992.9345703125 85.25701141357422 14240.853515625 88.45553588867188 4337.8212890625 93.03487396240234 279050.53125 94.43111419677734 4503.349609375 94.44607543945312 4963.83740234375 94.45115661621094 4212.234375 94.45968627929688 4950.3720703125 94.4682846069336 12435.5048828125 94.4740982055664 13765.41796875 94.48825073242188 6977.56591796875 94.49707794189453 7719.0009765625 94.5073471069336 8513.7197265625 94.52045440673828 8421.1240234375 94.52970123291016 8120.96875 94.54045104980469 5974.9580078125 94.55610656738281 5371.958984375 94.56089782714844 3775.898193359375 94.56771087646484 8435.2978515625 94.58914947509766 5210.25830078125 104.54149627685547 4323.5908203125 106.0035171508789 3709.12158203125 106.04283142089844 11584.6650390625 107.01250457763672 9735.9619140625 107.0390396118164 6680.81884765625 107.05050659179688 1434938.625 108.0218505859375 27751.533203125 109.02977752685547 42609.18359375 109.69841766357422 4373.49951171875 111.04564666748047 18746.826171875 111.21028900146484 4117.75439453125 121.02984619140625 200413.21875 127.69110107421875 4005.849609375 131.91969299316406 5224.64404296875 131.9398651123047 10609.859375 131.96304321289062 5251.83251953125 131.98458862304688 11413.5263671875 132.0157470703125 6820.34521484375 132.04046630859375 8806.224609375 132.05157470703125 7448.08447265625 132.084228515625 7253.513671875 132.13970947265625 5489.224609375 138.032470703125 8790.375 150.96395874023438 6817.296875 150.96945190429688 6397.9853515625 150.97412109375 5220.0654296875 150.98094177246094 9141.109375 150.98609924316406 8194.794921875 150.99075317382812 6729.236328125 150.99783325195312 14849.91015625 151.00282287597656 10869.6171875 151.00775146484375 10047.259765625 151.01446533203125 17216.54296875 151.0196990966797 13266.3369140625 151.04022216796875 2557098.25 151.0600128173828 14382.666015625 151.0706329345703 17804.33984375 151.0756378173828 12153.943359375 151.0810546875 9548.4365234375 151.08688354492188 9525.8916015625 151.09310913085938 11828.8359375 151.10403442382812 6968.48486328125 151.10980224609375 8167.47314453125 173.54879760742188 3611.545654296875 197.0762176513672 8419.45703125 197.09156799316406 9447.609375 197.15615844726562 12888.9599609375 197.1768035888672 4843.6796875 197.18711853027344 4155.607421875 197.25599670410156 10399.705078125 197.29464721679688 5651.2119140625 197.33689880371094 9843.9228515625 197.41864013671875 7475.98388671875 199.0255126953125 6780.75390625 199.8323211669922 8186.12158203125 206.11717224121094 5478.3955078125 226.99069213867188 4097.24755859375 260.8684997558594 7983.20947265625 271.170654296875 8028.89892578125 271.19195556640625 5950.90283203125 273.6123046875 5392.09326171875 283.86358642578125 15131.2412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676218 PEPMASS=325.069183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_HydroxyPhenyl_AceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676218 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676218 SCANS=752 81.49879455566406 4460.8359375 82.08387756347656 4620.68359375 82.1895523071289 3951.188232421875 85.24334716796875 4928.51025390625 85.25132751464844 12717.7470703125 85.5772476196289 4376.62939453125 86.62895965576172 3213.935546875 94.39898681640625 5730.5234375 94.40259552001953 5030.6728515625 94.42438507080078 13073.056640625 94.42951965332031 9653.439453125 94.44361877441406 11377.7509765625 94.45057678222656 10339.0185546875 94.45611572265625 4655.80126953125 94.47106170654297 6189.3349609375 94.48152923583984 9791.2470703125 94.49745178222656 5918.26171875 94.50947570800781 6249.6259765625 94.51339721679688 5386.7734375 94.51995086669922 7463.69140625 94.53380584716797 6669.30029296875 94.5472183227539 4282.287109375 107.05047607421875 103207.1171875 113.92530059814453 4707.53369140625 131.82601928710938 5516.80224609375 131.87054443359375 7795.26025390625 131.87985229492188 8061.18994140625 131.90313720703125 7494.57958984375 131.91490173339844 7279.3603515625 131.94775390625 6137.337890625 131.96783447265625 9378.025390625 132.0164337158203 5622.2685546875 134.47610473632812 4073.9853515625 144.77786254882812 4019.038818359375 151.04014587402344 436951.09375 152.09934997558594 4650.85205078125 166.9522247314453 6225.203125 171.0977020263672 3887.035888671875 173.0221710205078 13122.1181640625 180.87469482421875 4716.5673828125 182.47775268554688 4136.568359375 186.1055145263672 3891.1513671875 191.02078247070312 9363.8271484375 191.07864379882812 7271.705078125 191.1101531982422 15274.068359375 191.13143920898438 10826.294921875 192.3008575439453 7622.8662109375 196.9852752685547 13594.61328125 197.00782775878906 9446.744140625 197.02772521972656 7449.3203125 197.0614776611328 10189.0 197.0901641845703 8336.7490234375 197.1074676513672 10215.611328125 197.15077209472656 9845.2802734375 197.18617248535156 6737.02734375 197.20445251464844 5096.9912109375 197.23468017578125 9772.025390625 197.32342529296875 8077.0615234375 199.02647399902344 8153.75439453125 199.83203125 9837.638671875 249.33692932128906 4129.47314453125 257.67144775390625 3708.317626953125 260.860595703125 8932.82421875 262.31256103515625 3844.517333984375 266.14776611328125 3584.34521484375 271.1779479980469 7734.091796875 273.0876159667969 3422.582763671875 273.61279296875 5157.234375 282.0029296875 3755.785400390625 283.8647766113281 15063.9794921875 307.0585632324219 28908.90234375 325.6180419921875 8274.5439453125 325.7378845214844 4977.685546875 325.7929992675781 5338.939453125 325.925537109375 3948.48681640625 325.9578552246094 4821.490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676219 PEPMASS=192.066422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676219 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676219 SCANS=908 50.37308120727539 65399.5859375 50.43842315673828 62491.28125 51.62505340576172 76325.34375 53.65973663330078 201438.4375 53.662052154541016 198505.609375 53.66881561279297 229643.90625 53.67113494873047 491452.59375 53.673736572265625 427956.65625 53.676883697509766 129733.9609375 53.67915344238281 140408.34375 53.682071685791016 440928.6875 53.68558883666992 422884.25 53.68853759765625 407656.625 53.692298889160156 133709.578125 53.69477462768555 427482.90625 53.698123931884766 287017.4375 53.70084762573242 277485.5 53.70293045043945 364752.625 53.70547866821289 267125.3125 53.70785903930664 213062.828125 53.71070861816406 224028.84375 53.714202880859375 222719.078125 53.71848678588867 327186.5 53.7218017578125 218114.734375 53.725669860839844 288901.09375 53.72858810424805 184862.921875 53.73099136352539 251868.84375 53.73408889770508 190928.78125 53.73710250854492 226021.40625 53.74028015136719 162712.609375 53.74278259277344 261137.140625 53.74555206298828 151547.96875 53.74830627441406 136454.59375 53.75156021118164 167378.40625 53.75425720214844 244402.15625 53.75739288330078 130154.984375 53.7656135559082 130564.8984375 53.769775390625 130644.2578125 53.77708435058594 125023.7265625 53.779441833496094 63926.8203125 53.78118133544922 62584.19921875 53.78263854980469 59836.4609375 53.80030822753906 95749.90625 54.172889709472656 57074.62890625 56.39765548706055 76038.015625 58.78787612915039 80806.1796875 60.5623779296875 63872.6171875 64.60099029541016 68902.2265625 68.1683120727539 73741.6015625 68.6414794921875 67758.84375 68.93217468261719 168844.71875 68.93550872802734 254367.140625 68.94285583496094 91176.8515625 68.94442749023438 90024.328125 68.9484634399414 212570.75 68.9525146484375 358901.78125 68.95970153808594 284066.84375 68.96439361572266 60758.234375 68.96669006347656 184892.453125 68.97137451171875 193157.734375 68.97544860839844 176073.609375 68.97881317138672 118059.625 68.98307037353516 190922.796875 68.9942626953125 187695.0625 69.00210571289062 171063.59375 69.01126861572266 163969.984375 69.01582336425781 135787.4375 69.01962280273438 185803.09375 69.0247573852539 62260.6640625 69.03019714355469 81953.03125 69.03253936767578 130696.8671875 69.03643035888672 136968.125 69.05339050292969 138704.453125 69.06449890136719 93274.6328125 69.5007095336914 79599.4375 70.95011138916016 80708.890625 70.96564483642578 92631.390625 73.58863830566406 77382.21875 75.40547180175781 77675.7734375 75.69932556152344 73669.8046875 85.36072540283203 75872.375 85.36813354492188 264588.90625 86.16946411132812 66501.5703125 91.05546569824219 1397064.5 91.7693862915039 132704.578125 91.77442932128906 101686.3671875 91.7950668334961 285601.875 91.80663299560547 166076.609375 91.81185150146484 81417.75 91.817626953125 145023.109375 91.82457733154297 148812.375 91.83110046386719 105183.5859375 91.8418197631836 108952.53125 91.84581756591797 94055.828125 91.85039520263672 111382.9375 91.87197875976562 124049.296875 91.87643432617188 164881.234375 91.88706970214844 129407.9453125 91.89249420166016 82182.3203125 91.89818572998047 98589.078125 91.91355895996094 123403.484375 91.91824340820312 95253.4375 105.66242218017578 67589.0859375 116.0506591796875 289180.96875 119.92314910888672 77427.2578125 128.15684509277344 76309.734375 128.16419982910156 68254.0859375 128.19882202148438 129514.3828125 128.20855712890625 205608.40625 128.22764587402344 109888.4609375 128.2382354736328 79315.5078125 128.2498321533203 160778.515625 128.26025390625 127805.2109375 128.28329467773438 109159.5546875 128.29119873046875 140639.15625 128.30967712402344 95299.9140625 128.34373474121094 95377.375 128.35191345214844 108604.4375 131.00762939453125 64747.48046875 135.04307556152344 76030.8984375 146.0612030029297 794128.1875 147.95933532714844 150148.125 147.9700927734375 159900.234375 147.9742431640625 112627.1171875 147.9807586669922 151955.328125 147.98561096191406 133518.453125 147.9921112060547 206348.84375 148.0028533935547 289611.28125 148.012939453125 197634.375 148.01934814453125 358926.75 148.02963256835938 295470.8125 148.03530883789062 374013.84375 148.0404815673828 359630.21875 148.04547119140625 356172.6875 148.05191040039062 581223.0625 148.0767059326172 78728912.0 148.09579467773438 471841.40625 148.10604858398438 503045.34375 148.11087036132812 368397.65625 148.11619567871094 308274.1875 148.12217712402344 343567.25 148.12820434570312 366655.53125 148.1389923095703 315923.0 148.142578125 193944.453125 148.14906311035156 178406.125 148.1551971435547 231207.203125 148.15916442871094 150205.203125 148.16566467285156 149302.078125 148.17117309570312 142305.5625 148.17637634277344 123259.40625 148.1820526123047 131469.421875 148.18763732910156 131887.296875 148.1930389404297 118116.9375 148.19786071777344 95068.2265625 148.2042236328125 119640.734375 148.2088623046875 87082.8359375 150.1798553466797 67653.0625 155.47225952148438 70432.015625 162.0559844970703 127425.546875 174.0562286376953 407082.09375 191.5004119873047 199393.109375 191.51683044433594 132508.40625 191.5396270751953 105415.0546875 191.57809448242188 211778.9375 191.61886596679688 176789.5625 191.63909912109375 139949.953125 191.6582489013672 175547.609375 191.66726684570312 174796.265625 191.6890106201172 127015.15625 191.73477172851562 105226.8984375 191.74624633789062 117654.359375 191.8238983154297 83505.1875 191.8999481201172 98733.0234375 191.9750213623047 109849.953125 192.56178283691406 78547.578125 199.60316467285156 114479.6640625 200.49960327148438 147268.96875 END IONS BEGIN IONS TITLE=CCMSLIB00006676220 PEPMASS=385.140198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676220 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676220 SCANS=909 100.0645523071289 3432.751708984375 100.53789520263672 3991.08203125 101.67273712158203 3441.508544921875 104.30350494384766 3932.17626953125 108.70911407470703 5137.48486328125 119.391357421875 3999.7353515625 126.28327941894531 3520.21435546875 126.28617858886719 3482.622314453125 128.21910095214844 8643.16796875 128.2369384765625 6567.40185546875 128.25111389160156 5577.201171875 128.26194763183594 8177.248046875 128.29116821289062 6726.26220703125 128.30516052246094 10368.3798828125 128.32022094726562 6143.11474609375 128.36366271972656 5219.6953125 128.36880493164062 5278.47119140625 128.3830108642578 4447.0849609375 129.19979858398438 4193.35400390625 146.06106567382812 8555.376953125 146.31893920898438 4886.11669921875 148.07672119140625 273294.96875 149.08041381835938 15545.626953125 157.0943145751953 4505.55859375 157.24510192871094 4348.5 167.25387573242188 3743.8359375 177.7101593017578 4255.736328125 191.2855224609375 6173.18701171875 191.2988739013672 9659.4560546875 191.50135803222656 10201.2548828125 191.51670837402344 10427.9150390625 191.52499389648438 11803.302734375 191.5391082763672 6034.01123046875 191.54931640625 8021.70654296875 191.55691528320312 8094.53173828125 191.58116149902344 14213.3466796875 191.62925720214844 6063.89404296875 191.63755798339844 10576.1318359375 191.644287109375 10383.0302734375 191.6608428955078 7601.42333984375 191.66949462890625 15042.091796875 191.68466186523438 11305.2099609375 191.6920166015625 6010.5732421875 191.757080078125 16860.591796875 191.77264404296875 13496.9580078125 191.7884979248047 17116.521484375 191.79666137695312 9831.767578125 191.8385467529297 7559.81640625 191.84547424316406 19129.41796875 191.85267639160156 7459.310546875 191.87008666992188 20251.80859375 191.88516235351562 19869.7578125 191.90188598632812 14698.3662109375 191.90968322753906 19358.09375 191.917724609375 14498.0673828125 191.95822143554688 20007.791015625 191.96583557128906 29870.72265625 191.98233032226562 30215.98828125 191.99000549316406 33599.671875 192.00633239746094 37526.0859375 192.01431274414062 46542.36328125 192.02235412597656 60320.62109375 192.0304412841797 41638.10546875 192.03855895996094 50548.55078125 192.04676818847656 37030.59375 192.06634521484375 7932877.5 192.0873565673828 32311.919921875 192.09410095214844 52031.640625 192.10279846191406 64210.78125 192.11085510253906 38874.73046875 192.1187286376953 48305.13671875 192.12692260742188 41089.78515625 192.1348876953125 38329.21484375 192.16734313964844 21611.583984375 192.17501831054688 28705.087890625 192.46514892578125 9791.3642578125 193.06976318359375 528670.375 199.6039581298828 7112.29931640625 200.49920654296875 9253.2080078125 206.4812469482422 4988.65185546875 230.47317504882812 3711.54736328125 261.3279113769531 5723.30322265625 270.56817626953125 6682.63232421875 272.8701477050781 4223.03515625 283.66192626953125 5177.0771484375 283.8618469238281 20184.1640625 291.545166015625 4310.1552734375 316.5362243652344 4113.8701171875 316.5762939453125 4882.466796875 316.70892333984375 7893.94970703125 316.8008117675781 4742.53564453125 316.8932189941406 7059.36474609375 325.1160888671875 3879.91552734375 341.3262023925781 5562.31591796875 341.34063720703125 5280.1845703125 341.39788818359375 4179.4658203125 341.46142578125 24811.91796875 341.51611328125 5785.67138671875 353.396240234375 12154.4111328125 384.4117431640625 4354.59619140625 389.747314453125 4252.5048828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676221 PEPMASS=407.122467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676221 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676221 SCANS=915 110.81991577148438 3444.972900390625 115.11711883544922 3996.343017578125 128.20013427734375 4289.72998046875 128.21160888671875 4802.92578125 128.224609375 5726.63232421875 128.23545837402344 4215.375 128.24691772460938 6542.3564453125 128.25466918945312 5986.6220703125 128.2760467529297 8492.9541015625 128.30909729003906 7918.69091796875 128.3327178955078 5940.02001953125 128.3496551513672 6292.455078125 128.36239624023438 4129.798828125 146.06021118164062 8034.12353515625 148.0768280029297 132084.671875 167.27310180664062 3905.48876953125 168.109619140625 4069.55712890625 171.01686096191406 4881.876953125 191.5006866455078 4579.14697265625 191.51699829101562 7093.9765625 191.53086853027344 5702.48388671875 191.54721069335938 9584.3623046875 191.5811767578125 12327.634765625 191.60548400878906 10566.5576171875 191.6194610595703 9226.3720703125 191.67562866210938 11366.310546875 191.7348175048828 4678.23291015625 191.74490356445312 6152.86376953125 191.7565460205078 8926.04296875 191.79953002929688 7235.8291015625 191.92735290527344 5811.94482421875 192.06639099121094 1685313.5 193.26243591308594 3987.41943359375 197.56082153320312 3762.783935546875 197.7036590576172 3788.2880859375 199.6028289794922 6954.86767578125 200.49818420410156 10030.5625 206.38661193847656 3822.77197265625 206.4696044921875 6036.15673828125 208.59463500976562 4183.79638671875 211.7266845703125 4833.36572265625 214.04791259765625 19812.19921875 261.3139343261719 6408.90576171875 270.662841796875 7241.93603515625 270.7355651855469 5676.82373046875 273.6231384277344 4351.6796875 283.86328125 19634.54296875 316.6656188964844 5315.93701171875 316.74591064453125 6124.701171875 341.3110656738281 7061.1455078125 341.44207763671875 8930.3515625 341.4725341796875 23363.87109375 353.52301025390625 9937.16015625 353.56488037109375 5280.35546875 353.6129455566406 5423.42578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676222 PEPMASS=192.066284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676222 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676222 SCANS=909 52.03831481933594 3283.7041015625 53.41034698486328 5431.322265625 53.41349411010742 5449.673828125 53.417388916015625 4369.50830078125 53.4214973449707 7251.48681640625 53.42803955078125 14722.326171875 53.430938720703125 12157.4296875 53.433258056640625 16762.908203125 53.436363220214844 12813.603515625 53.439815521240234 26387.578125 53.44334030151367 22103.5625 53.44740295410156 24798.853515625 53.45176315307617 24962.65625 53.45561599731445 19740.607421875 53.458927154541016 14479.1708984375 53.46358108520508 5969.75439453125 53.46614456176758 32106.216796875 53.4686279296875 15323.4375 53.4769172668457 22985.3984375 53.48765563964844 16785.8203125 53.49092483520508 14706.6982421875 53.49382781982422 4746.99267578125 53.49674606323242 15194.4453125 53.49885177612305 7561.60986328125 53.503902435302734 9869.6474609375 53.50777816772461 13097.56640625 53.515140533447266 15153.5400390625 53.518951416015625 10989.267578125 53.52660369873047 10515.697265625 53.53009796142578 9062.1572265625 53.5378303527832 8409.3623046875 53.541831970214844 4828.259765625 53.54917526245117 8116.32470703125 53.55263137817383 4849.27587890625 53.56031036376953 6291.0634765625 53.5748405456543 4399.7841796875 57.43022918701172 4399.9775390625 57.899566650390625 3808.576416015625 62.62590789794922 4122.49609375 64.26679229736328 3830.716552734375 65.33505249023438 4129.46728515625 67.00067138671875 3567.125244140625 68.61551666259766 4461.6884765625 68.62157440185547 5200.9287109375 68.62488555908203 7108.41796875 68.62849426269531 6341.09619140625 68.63264465332031 6250.38330078125 68.63612365722656 12384.60546875 68.64168548583984 11868.5498046875 68.64708709716797 11884.73046875 68.64814758300781 12021.55859375 68.65290069580078 12641.9443359375 68.65884399414062 7031.92236328125 68.6635971069336 11070.94140625 68.66983032226562 9749.1845703125 68.67449951171875 18743.94921875 68.68006896972656 6017.63427734375 68.68864440917969 10173.5263671875 68.69239044189453 11650.708984375 68.6975326538086 7154.0361328125 68.70326232910156 8712.8505859375 68.70975494384766 3710.612060546875 68.71424102783203 8559.08984375 68.71981048583984 7159.1103515625 68.72985076904297 7438.45068359375 68.7343521118164 5687.193359375 68.75726318359375 6104.5478515625 68.76220703125 6177.6376953125 70.96553039550781 6669.6279296875 74.33856201171875 3635.945068359375 81.3821792602539 4100.01904296875 83.70743560791016 3950.408935546875 84.71257781982422 3965.4267578125 85.38455200195312 12658.2041015625 89.68842315673828 4524.2900390625 91.05524444580078 8890.037109375 91.36491394042969 4725.99853515625 91.373779296875 3940.29345703125 91.38223266601562 9437.1044921875 91.38964080810547 14122.017578125 91.4072036743164 8360.6435546875 91.4162826538086 10831.6162109375 91.42436218261719 8269.4697265625 91.4306869506836 10942.115234375 91.43878173828125 5669.72607421875 91.46077728271484 5137.47265625 91.46766662597656 7479.79052734375 91.47405242919922 6975.62939453125 91.49115753173828 8067.5048828125 91.50752258300781 5009.45166015625 91.54137420654297 4975.6162109375 92.05889892578125 22864.611328125 99.89327239990234 3767.178955078125 102.95450592041016 4143.6806640625 115.63817596435547 3504.03955078125 117.05381774902344 4396.177734375 125.1014633178711 4378.06982421875 127.3479232788086 4666.17333984375 127.63687896728516 9723.404296875 127.66392517089844 9690.375 127.67582702636719 8261.6767578125 127.70552825927734 5824.73876953125 127.72122955322266 9784.5732421875 127.74652099609375 6545.45166015625 127.76300048828125 5004.1103515625 127.89364624023438 4296.13720703125 130.9903106689453 4652.7763671875 132.58343505859375 3636.508544921875 134.79603576660156 3589.209716796875 147.06471252441406 16210.724609375 148.0767059326172 184473.109375 149.01699829101562 9193.51953125 149.02330017089844 4145.1318359375 149.02786254882812 8757.255859375 149.0563507080078 7950.02490234375 149.0611114501953 15436.541015625 149.08004760742188 1685859.125 150.6067657470703 3760.631103515625 157.12974548339844 5629.779296875 167.74771118164062 4099.5341796875 173.234619140625 6093.70166015625 175.05934143066406 8587.0869140625 178.53880310058594 3790.278076171875 179.51849365234375 4370.43408203125 190.58456420898438 5907.22119140625 190.64524841308594 8315.021484375 190.70042419433594 10590.0146484375 190.7202606201172 12100.20703125 190.75364685058594 6887.7080078125 190.7725067138672 10265.0751953125 190.79869079589844 7874.8173828125 190.82058715820312 4991.48046875 190.84640502929688 5396.22265625 190.8782501220703 8920.0693359375 190.89808654785156 7293.90869140625 190.95555114746094 7549.8017578125 191.9499969482422 4443.02685546875 199.61146545410156 6479.59375 200.50392150878906 11150.20703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676223 PEPMASS=385.14032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676223 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676223 SCANS=911 100.24783325195312 4006.701416015625 118.2557373046875 3639.181640625 127.57986450195312 4600.95263671875 127.59870910644531 8872.1357421875 127.62591552734375 7031.8427734375 127.63488006591797 6996.7041015625 127.63965606689453 6497.6337890625 127.6888198852539 8856.39453125 127.73175048828125 5906.55712890625 138.22303771972656 5086.22900390625 141.46192932128906 3943.966796875 145.3971405029297 4602.36279296875 146.0604705810547 9741.703125 148.07659912109375 264956.625 149.0797882080078 8191.03564453125 167.24630737304688 4667.46484375 185.93341064453125 4061.625 190.58595275878906 5327.46923828125 190.60255432128906 10102.0361328125 190.62155151367188 6206.2890625 190.6413116455078 6311.1318359375 190.6619415283203 13265.61328125 190.7204132080078 6313.333984375 190.7493896484375 16810.4921875 190.78811645507812 6883.17431640625 190.83575439453125 8852.33203125 190.86460876464844 7639.849609375 190.92501831054688 6268.6337890625 191.29331970214844 8229.828125 191.53453063964844 4087.232177734375 191.5396728515625 5804.55615234375 191.74256896972656 4048.655029296875 191.7487335205078 9713.7138671875 191.81431579589844 6060.26220703125 191.82110595703125 13024.9736328125 191.83816528320312 6460.92333984375 191.8451385498047 11890.30859375 191.96627807617188 19097.79296875 191.973876953125 26405.84765625 191.99842834472656 27345.458984375 192.00613403320312 37290.34765625 192.01425170898438 40673.13671875 192.03067016601562 40121.6796875 192.0384063720703 49743.4375 192.04794311523438 29605.9140625 192.06625366210938 6824175.0 192.09506225585938 32369.6875 192.10255432128906 51316.94921875 192.1107177734375 45495.359375 192.11895751953125 35212.58984375 192.12692260742188 35655.4140625 192.13487243652344 32926.76953125 192.18350219726562 17169.39453125 192.191162109375 20229.384765625 192.2158203125 11885.69921875 192.2232666015625 16968.388671875 192.26441955566406 7549.755859375 192.27162170410156 13681.080078125 192.83050537109375 4498.71142578125 192.84286499023438 6281.4404296875 193.0697021484375 291979.03125 195.08334350585938 4701.9921875 199.61412048339844 6986.2392578125 200.5057830810547 9446.314453125 206.4769744873047 6977.533203125 229.2505645751953 4099.61376953125 261.32537841796875 5232.01318359375 266.6659851074219 4689.67724609375 270.74151611328125 8307.375 278.9999694824219 4241.12548828125 281.9202880859375 4209.7265625 281.94580078125 4980.77001953125 283.7646789550781 4654.29443359375 283.86383056640625 18731.12109375 315.0244445800781 4442.3291015625 315.060302734375 6004.3125 315.1735534667969 4868.4375 341.31787109375 9565.728515625 341.5246276855469 27277.55078125 353.3383483886719 4125.82763671875 353.3526611328125 4008.151611328125 353.6185302734375 10251.728515625 386.1224365234375 4511.86962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676224 PEPMASS=407.122284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676224 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676224 SCANS=916 103.5461654663086 3903.13720703125 109.14120483398438 3644.859619140625 127.63238525390625 6354.8115234375 127.64826202392578 10827.7255859375 127.6708984375 10601.095703125 127.6985855102539 6852.28466796875 127.71272277832031 4429.4990234375 127.7281265258789 5603.3818359375 127.7394790649414 6009.552734375 129.1044158935547 3459.74169921875 134.51991271972656 4487.47802734375 137.23361206054688 4079.47119140625 148.0765838623047 131939.453125 170.0563201904297 4472.60791015625 190.63902282714844 7042.14599609375 190.6787567138672 14090.3525390625 190.69969177246094 4384.2822265625 190.71044921875 7586.65966796875 190.72738647460938 3937.61962890625 190.74334716796875 7196.08203125 190.7602996826172 8683.609375 190.77841186523438 5358.14453125 190.83395385742188 9488.2548828125 190.8543701171875 6832.34814453125 190.8939208984375 5791.18359375 190.91574096679688 4683.916015625 191.9741973876953 8314.0029296875 191.9834747314453 9423.4296875 191.989501953125 8673.7822265625 191.9969482421875 10226.927734375 192.01492309570312 6571.52587890625 192.0224151611328 12719.5673828125 192.02975463867188 8541.5107421875 192.06629943847656 1671003.25 199.61094665527344 6580.83349609375 200.50535583496094 8579.22265625 206.4735565185547 6171.25146484375 214.0478057861328 16877.189453125 228.0281982421875 4352.138671875 242.71031188964844 3657.99462890625 251.01820373535156 3938.689453125 261.3182678222656 7588.98291015625 270.7354431152344 7731.1103515625 283.8631286621094 20967.013671875 288.6630554199219 3447.14013671875 292.91375732421875 3347.805908203125 298.6830749511719 3797.182861328125 315.14947509765625 5360.5947265625 315.3319091796875 5462.42724609375 315.4924011230469 4676.69091796875 341.3175354003906 12252.5107421875 341.539306640625 26295.779296875 341.6068115234375 3983.943603515625 349.7217712402344 4172.92138671875 353.61328125 12705.666015625 365.8704528808594 3510.48046875 384.3511047363281 5235.36328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676225 PEPMASS=192.066299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676225 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676225 SCANS=919 53.405879974365234 6130.16552734375 53.41111755371094 5291.20703125 53.416603088378906 12141.6552734375 53.41937255859375 13091.89453125 53.42155456542969 4563.27490234375 53.423221588134766 6180.37841796875 53.42705535888672 25591.44140625 53.42979431152344 26475.1015625 53.43300247192383 8694.1474609375 53.435752868652344 4866.171875 53.44073486328125 29094.513671875 53.444374084472656 26938.75 53.44666290283203 18855.90625 53.448875427246094 17352.447265625 53.4509391784668 6288.30712890625 53.45287322998047 6805.12451171875 53.455196380615234 16965.4140625 53.4583854675293 26041.6015625 53.46144485473633 19066.033203125 53.466773986816406 9847.3046875 53.46977233886719 7787.42626953125 53.47359085083008 12307.5283203125 53.4816780090332 18595.673828125 53.48626708984375 3194.96240234375 53.48796844482422 8095.17138671875 53.489891052246094 4917.70556640625 53.49269104003906 19357.1171875 53.49949264526367 8109.1484375 53.503868103027344 16124.796875 53.50583267211914 9124.904296875 53.51057815551758 7897.8544921875 53.51511764526367 13671.1572265625 53.517547607421875 7213.80419921875 53.5265998840332 8803.5244140625 53.52863693237305 5840.50341796875 53.53348922729492 6072.65380859375 53.534908294677734 5237.64013671875 53.53801727294922 6094.5849609375 53.53986740112305 5519.0517578125 53.548797607421875 3685.967041015625 54.368072509765625 3380.2919921875 57.868141174316406 3078.682373046875 58.61745834350586 4224.482421875 66.23882293701172 3336.642822265625 68.60813903808594 6809.05615234375 68.61248779296875 6341.0302734375 68.61851501464844 8789.4326171875 68.62329864501953 17499.294921875 68.63935089111328 24707.236328125 68.64420318603516 7329.0283203125 68.6485595703125 9233.6904296875 68.65629577636719 6907.9375 68.66021728515625 17615.775390625 68.6640396118164 9986.09765625 68.66852569580078 8450.013671875 68.669677734375 8284.5869140625 68.6732177734375 4991.3017578125 68.68183135986328 8209.1025390625 68.68572235107422 5477.0859375 68.69181060791016 5676.36669921875 68.69779205322266 14968.84765625 68.7085952758789 8015.15478515625 68.71405792236328 10796.5703125 68.71709442138672 4681.92138671875 68.7236557006836 6110.802734375 68.73075866699219 9320.0166015625 68.74736022949219 6170.09521484375 68.7637710571289 4230.7958984375 68.76712799072266 4047.592041015625 68.7973861694336 4369.8056640625 69.3003921508789 3575.5224609375 82.65646362304688 3581.390380859375 85.2572021484375 4211.08740234375 85.3818359375 4931.82470703125 85.38825225830078 8504.9384765625 85.39625549316406 5483.14111328125 85.40058898925781 4632.69873046875 88.21427154541016 4217.439453125 89.11282348632812 5256.52587890625 91.05530548095703 24825.53515625 91.35299682617188 9192.5625 91.37926483154297 18501.39453125 91.39696502685547 7017.509765625 91.40476989746094 7461.314453125 91.41048431396484 12249.755859375 91.41542053222656 7581.57373046875 91.42627716064453 6589.98583984375 91.445068359375 6739.01708984375 91.45005798339844 5455.04345703125 91.4608154296875 6795.0810546875 91.46894836425781 8312.26171875 91.48640441894531 8396.5712890625 91.49442291259766 7262.31298828125 91.52058410644531 3480.01416015625 91.53538513183594 4205.57958984375 92.0588150024414 42924.47265625 101.08077239990234 4788.5263671875 103.673583984375 3701.5546875 117.05402374267578 10720.6337890625 127.62004089355469 9083.0673828125 127.63028717041016 7810.8359375 127.64969635009766 6012.54638671875 127.66206359863281 8597.73046875 127.6682357788086 8026.83984375 127.6949462890625 5125.427734375 127.71295928955078 7702.27392578125 127.7315444946289 3706.06201171875 127.75540924072266 6441.67919921875 127.76541900634766 4629.50146484375 127.7958984375 3898.54296875 146.0599365234375 4993.2412109375 147.0643768310547 32048.40625 148.07669067382812 444064.0625 149.0337371826172 12885.3203125 149.03897094726562 18488.033203125 149.04481506347656 15678.8525390625 149.05023193359375 18940.1640625 149.05563354492188 26479.224609375 149.0615692138672 15208.490234375 149.08006286621094 3268177.25 149.09918212890625 22571.798828125 149.10525512695312 17426.212890625 149.1105194091797 21570.564453125 149.1385498046875 8927.7998046875 149.14341735839844 12983.400390625 157.14028930664062 6753.43896484375 167.3701629638672 4752.728515625 173.24713134765625 5946.466796875 175.05921936035156 16732.7578125 190.18606567382812 3847.882568359375 190.61878967285156 10005.986328125 190.6405029296875 12711.9189453125 190.67666625976562 12687.263671875 190.6951446533203 11109.3046875 190.713134765625 5242.18310546875 190.75772094726562 4686.7451171875 190.78982543945312 10853.857421875 190.8317413330078 5936.33935546875 190.86529541015625 6936.5029296875 190.9254913330078 4892.9765625 191.96286010742188 6371.0 192.89694213867188 4072.312255859375 199.60977172851562 5748.2841796875 200.50543212890625 8776.6748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676226 PEPMASS=385.140503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676226 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676226 SCANS=921 95.06331634521484 5011.40234375 96.2390365600586 4545.58740234375 108.30525970458984 4920.0458984375 120.27706909179688 4485.0966796875 125.75663757324219 4930.439453125 127.60335540771484 7152.9853515625 127.61326599121094 9073.9931640625 127.63311004638672 8917.6689453125 127.64445495605469 12414.90625 127.69303894042969 15307.0146484375 127.74162292480469 6164.22705078125 127.78749084472656 5783.8935546875 127.82691955566406 6549.18115234375 131.0049591064453 5624.59912109375 146.0606231689453 9132.3564453125 148.0767364501953 332504.6875 149.08013916015625 12343.9169921875 157.14564514160156 6048.44482421875 162.4898223876953 4820.5830078125 163.3614501953125 4611.837890625 190.60324096679688 6645.2431640625 190.6220245361328 13281.23046875 190.69908142089844 6480.7568359375 190.70904541015625 6726.22314453125 190.7304229736328 10753.1044921875 190.74488830566406 7497.12890625 190.7574005126953 6113.642578125 190.78086853027344 13043.2724609375 190.8391571044922 12398.392578125 190.91795349121094 10043.1162109375 190.931640625 7105.13330078125 191.070556640625 5782.24658203125 191.92599487304688 19317.736328125 191.93370056152344 22585.005859375 191.9665069580078 21218.33984375 191.97384643554688 37440.31640625 191.998291015625 37225.71875 192.0062713623047 48251.49609375 192.0143280029297 49110.22265625 192.02227783203125 59684.01953125 192.03041076660156 52465.890625 192.03854370117188 61176.08984375 192.04624938964844 56414.3046875 192.06634521484375 8577936.0 192.0940399169922 39700.5859375 192.10264587402344 63089.58984375 192.11094665527344 53792.88671875 192.1186981201172 48965.08984375 192.12693786621094 42783.78515625 192.13497924804688 41582.9375 192.14291381835938 37869.921875 192.15133666992188 28000.01171875 192.15890502929688 34296.79296875 192.207763671875 16772.99609375 192.2152557373047 21553.35546875 192.83892822265625 9163.7431640625 192.8499298095703 7014.34765625 193.06985473632812 441893.6875 199.61192321777344 7196.1875 200.5045166015625 10239.466796875 206.49131774902344 7336.7587890625 236.1162872314453 4743.125 270.7072448730469 13798.3544921875 273.60443115234375 5503.56787109375 283.86279296875 23309.953125 315.0787353515625 6718.4306640625 315.2545471191406 9030.83203125 315.3841552734375 5449.15283203125 315.47833251953125 5585.9375 315.50054931640625 4378.20556640625 341.33941650390625 9059.9521484375 341.5257873535156 31323.611328125 353.5755310058594 17986.810546875 388.94610595703125 4904.0986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676227 PEPMASS=407.122223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676227 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676227 SCANS=926 127.57389068603516 4952.22900390625 127.59138488769531 4628.8447265625 127.60272979736328 4508.4072265625 127.6145248413086 4606.23388671875 127.63259887695312 9442.619140625 127.64541625976562 6316.78125 127.65522003173828 7885.166015625 127.66751861572266 8234.501953125 127.69921112060547 5383.857421875 127.71813201904297 8484.4052734375 127.74014282226562 5554.03466796875 127.76046752929688 6656.36767578125 127.90872192382812 3831.010986328125 129.8325958251953 3743.23828125 146.06118774414062 6299.67236328125 148.0765838623047 127991.6640625 161.64926147460938 4963.1806640625 173.6728973388672 3617.35498046875 190.60777282714844 4982.2041015625 190.6434326171875 12789.8310546875 190.666015625 10393.783203125 190.68406677246094 10820.1669921875 190.70545959472656 7665.85107421875 190.73953247070312 5309.71875 190.7627716064453 8730.599609375 190.79762268066406 7156.7265625 190.82211303710938 4014.174560546875 190.84178161621094 7277.41259765625 190.87477111816406 7708.79931640625 192.0662384033203 1661900.25 192.08607482910156 5875.0908203125 192.0941619873047 11094.2568359375 200.50283813476562 11440.228515625 206.4846954345703 5745.15478515625 214.0481719970703 9956.0576171875 222.95718383789062 3768.35791015625 229.45114135742188 3482.931396484375 238.74366760253906 3976.607177734375 261.3298645019531 6661.22998046875 270.2962646484375 4341.57958984375 283.8638000488281 19195.45703125 315.1464538574219 7210.84375 315.35296630859375 5422.25439453125 315.45477294921875 5072.5791015625 341.3338623046875 11326.8857421875 341.42901611328125 4062.939453125 341.4872131347656 8727.9580078125 341.5284118652344 26175.091796875 341.5809326171875 4896.48486328125 352.90350341796875 4636.37158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676228 PEPMASS=192.066727 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676228 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676228 SCANS=952 54.331871032714844 88467.375 54.33492660522461 167704.109375 54.33800506591797 130781.2109375 54.34074020385742 73587.359375 54.343021392822266 222412.484375 54.34669876098633 386779.4375 54.34966278076172 224225.828125 54.35383605957031 275787.65625 54.35953903198242 445823.65625 54.362030029296875 209613.390625 54.3647346496582 363185.90625 54.36731719970703 440154.6875 54.37215805053711 304317.375 54.375728607177734 277060.28125 54.379005432128906 324696.34375 54.38188934326172 228805.421875 54.385013580322266 129147.734375 54.387760162353516 204990.8125 54.390804290771484 291899.78125 54.39412307739258 165751.734375 54.39662551879883 148082.75 54.39848709106445 177733.578125 54.401432037353516 157219.890625 54.40566635131836 261638.859375 54.40850067138672 75508.1328125 54.41054916381836 161351.890625 54.413818359375 195335.8125 54.417083740234375 286138.28125 54.422515869140625 159339.0625 54.42537307739258 144103.078125 54.42871856689453 235661.140625 54.43458557128906 108767.21875 54.43721008300781 115335.671875 54.44025421142578 206609.28125 54.4491081237793 100778.3984375 54.451927185058594 121749.9921875 54.45838928222656 96049.78125 62.62541580200195 64737.87109375 69.79948425292969 147513.703125 69.80412292480469 99888.5625 69.81004333496094 67618.6796875 69.81866455078125 273218.21875 69.82188415527344 236110.40625 69.82596588134766 205202.484375 69.82941436767578 197970.90625 69.83805847167969 169989.53125 69.84239196777344 213702.328125 69.84659576416016 201094.5625 69.85679626464844 113301.3359375 69.85903930664062 90086.1484375 69.86311340332031 96495.609375 69.86554718017578 87266.4140625 69.87264251708984 141038.34375 69.87983703613281 96007.7734375 69.88611602783203 93754.5703125 69.88912200927734 70248.7890625 69.89298248291016 129732.953125 69.89786529541016 130405.4296875 69.90967559814453 105157.2578125 69.9146957397461 126963.640625 69.92710876464844 67964.59375 69.94850158691406 86514.0625 79.28016662597656 65010.10546875 84.13933563232422 81341.671875 84.56603240966797 80338.6640625 85.31378173828125 186255.375 85.32581329345703 108416.4921875 91.05561828613281 2138542.5 92.92568969726562 105077.8671875 92.9439697265625 186793.921875 92.95260620117188 208426.59375 92.95907592773438 141864.96875 92.96707153320312 121375.734375 92.97801208496094 180390.703125 92.99090576171875 91757.734375 93.0059814453125 133566.53125 93.01891326904297 81861.3671875 93.02155303955078 86509.453125 93.03374481201172 107148.3125 93.03834533691406 72423.0625 93.05630493164062 87007.40625 93.08348846435547 67052.828125 93.08824920654297 79735.6796875 96.09636688232422 70951.640625 106.89772033691406 74070.7578125 112.37974548339844 76742.578125 116.05069732666016 377663.84375 129.81619262695312 179930.953125 129.84205627441406 105236.5546875 129.85914611816406 159963.0 129.8702392578125 128986.3515625 129.87722778320312 81007.9296875 129.90440368652344 114801.9765625 129.93386840820312 72440.8046875 129.94691467285156 94604.7265625 129.95436096191406 108314.3125 131.78244018554688 68171.7109375 146.06153869628906 1337073.0 147.79104614257812 77589.7890625 147.79502868652344 71891.328125 147.88357543945312 182052.9375 147.89984130859375 160362.765625 147.9105224609375 154296.625 147.91505432128906 107553.578125 147.9212188720703 151705.453125 147.926513671875 148864.828125 147.93243408203125 185861.640625 147.94329833984375 239284.640625 147.9481658935547 161696.515625 147.95249938964844 134310.234375 147.95962524414062 285199.5625 147.97003173828125 203389.140625 147.97567749023438 249773.984375 147.98065185546875 221735.53125 147.98663330078125 293335.84375 147.991455078125 245080.328125 147.99737548828125 304579.59375 148.00277709960938 322162.15625 148.00796508789062 304789.71875 148.01356506347656 356223.375 148.0193634033203 468012.125 148.0234832763672 341262.375 148.0303192138672 614297.75 148.03492736816406 464565.75 148.04090881347656 618549.5625 148.0463104248047 661511.875 148.05169677734375 698636.75 148.05679321289062 596272.8125 148.07688903808594 117146080.0 148.09555053710938 573822.6875 148.10073852539062 727464.0 148.1060791015625 669972.375 148.11134338378906 597802.1875 148.11721801757812 613356.4375 148.12149047851562 406161.75 148.12818908691406 531912.3125 148.13314819335938 404769.90625 148.1387939453125 378266.78125 148.14419555664062 339853.53125 148.14962768554688 306514.71875 148.15505981445312 281647.6875 148.16065979003906 283960.96875 148.16603088378906 257906.515625 148.17144775390625 240741.8125 148.177001953125 235623.140625 148.18234252929688 216980.640625 148.18804931640625 225342.078125 148.19300842285156 175035.59375 148.19879150390625 179950.0 148.20416259765625 173887.6875 148.20989990234375 186843.703125 148.21463012695312 136513.25 148.22073364257812 165031.578125 148.226318359375 159991.15625 148.2373809814453 184554.296875 148.24159240722656 109558.296875 148.24806213378906 141346.78125 148.2535858154297 138125.59375 148.25755310058594 85695.21875 148.26467895507812 150541.40625 148.27561950683594 158199.625 148.29190063476562 130144.6875 148.29739379882812 102347.203125 148.5999298095703 105922.6875 162.05621337890625 116557.1953125 167.13967895507812 110115.9140625 174.05609130859375 732204.0625 179.86744689941406 71715.4375 191.11045837402344 85949.109375 192.18063354492188 84031.96875 193.8795928955078 62811.28515625 193.90139770507812 126662.203125 193.9252471923828 115770.234375 193.96151733398438 181922.421875 193.9792022705078 205309.9375 194.0077667236328 139361.625 194.05819702148438 96786.6484375 194.076904296875 148337.109375 194.11785888671875 151386.296875 194.13641357421875 114381.6796875 194.15794372558594 127100.15625 194.19393920898438 112514.9921875 194.2340087890625 75839.8984375 199.3139190673828 89381.3515625 200.14903259277344 195388.921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676229 PEPMASS=385.140839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676229 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676229 SCANS=950 110.56282043457031 3976.54931640625 129.7709197998047 5396.41552734375 129.77804565429688 5612.970703125 129.81918334960938 9860.435546875 129.83778381347656 9122.447265625 129.864501953125 3774.308349609375 129.87356567382812 4222.77392578125 129.87869262695312 3898.014892578125 129.89137268066406 6505.61474609375 129.90493774414062 7925.66845703125 129.936279296875 7100.45849609375 129.94171142578125 5843.15380859375 132.81887817382812 3895.232421875 133.0761260986328 3968.0537109375 146.06080627441406 7168.64208984375 148.076904296875 271024.1875 149.08047485351562 23850.466796875 151.6361083984375 4014.701416015625 167.13279724121094 4797.64306640625 170.3205108642578 4373.6845703125 173.4767303466797 4270.6650390625 191.2945556640625 6339.03564453125 191.7427520751953 4932.4072265625 191.74917602539062 11591.009765625 191.90234375 14703.138671875 191.91001892089844 19221.8828125 191.91851806640625 16313.8583984375 191.92613220214844 20676.052734375 191.93441772460938 20132.544921875 191.9423370361328 23711.798828125 191.9506072998047 21857.453125 191.95828247070312 24419.083984375 191.9663848876953 27985.154296875 191.9745635986328 29013.96484375 191.98280334472656 27728.2578125 191.99034118652344 38909.55859375 191.9989471435547 33676.0234375 192.00650024414062 45876.8203125 192.0149383544922 43055.05859375 192.0227508544922 55020.9609375 192.03073120117188 58418.98828125 192.03875732421875 40990.09375 192.0665740966797 8099560.0 192.09521484375 55568.09375 192.1031036376953 52876.6640625 192.1114044189453 46547.11328125 192.11923217773438 48109.03515625 192.12725830078125 42678.80078125 192.1354522705078 36189.6171875 192.1436767578125 30536.421875 192.15121459960938 36046.6171875 192.15972900390625 26604.578125 192.16761779785156 25120.6796875 192.17564392089844 24458.193359375 192.18374633789062 23052.70703125 192.191650390625 22106.46875 192.2079620361328 17858.162109375 192.21580505371094 20727.34765625 192.22557067871094 9862.0322265625 192.23170471191406 18750.595703125 192.2398681640625 16587.625 192.26446533203125 12392.53515625 192.27230834960938 16053.673828125 192.2803955078125 8708.0673828125 192.28831481933594 12037.6572265625 192.3211669921875 8021.72412109375 192.3284454345703 11215.4208984375 192.369873046875 5550.32080078125 192.376953125 11764.59765625 192.7904510498047 3778.972900390625 192.79588317871094 4226.96728515625 192.8421630859375 5466.6484375 193.06985473632812 790568.5 193.90650939941406 10627.150390625 193.91729736328125 9992.876953125 193.94398498535156 7036.5322265625 193.9923858642578 9907.0703125 194.0180206298828 10126.6884765625 194.0639190673828 9497.357421875 194.08551025390625 7164.66015625 194.10043334960938 7260.625 194.13885498046875 5668.7763671875 194.20884704589844 4777.39697265625 194.28628540039062 5538.5458984375 200.15126037597656 11170.931640625 206.34083557128906 7002.90771484375 261.14959716796875 6013.7138671875 271.0675354003906 7154.35009765625 277.5603942871094 3699.029296875 281.6837463378906 4043.513671875 281.7667541503906 4820.1220703125 283.86297607421875 20610.16796875 312.9697265625 4423.66943359375 320.6896057128906 8269.322265625 341.0965881347656 8229.9814453125 341.2115478515625 4949.5146484375 341.25030517578125 24889.845703125 341.3533020019531 5004.47607421875 349.1507568359375 4433.68212890625 354.0479431152344 6383.25830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676230 PEPMASS=407.123352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676230 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676230 SCANS=946 115.63294982910156 4490.4404296875 126.00631713867188 4740.642578125 128.753662109375 3867.53857421875 129.82803344726562 11997.2822265625 129.8526611328125 5766.0771484375 129.8749542236328 4717.8984375 129.90469360351562 4085.5146484375 129.92120361328125 11120.4501953125 129.93264770507812 6072.90771484375 129.96414184570312 7556.7548828125 134.08380126953125 4239.78857421875 146.68035888671875 3972.460693359375 148.0768585205078 119396.640625 148.63369750976562 4404.1435546875 157.3524627685547 5103.0498046875 158.67308044433594 4995.06982421875 167.13723754882812 5484.1806640625 186.70504760742188 4404.1259765625 192.0665283203125 1342380.125 192.2174072265625 5508.12744140625 192.23040771484375 7077.1904296875 193.915283203125 9996.7802734375 193.93402099609375 11682.03125 193.99179077148438 10985.8076171875 194.056884765625 7724.9775390625 194.08241271972656 10402.3955078125 194.11807250976562 6265.2744140625 194.1759033203125 6393.6845703125 194.19705200195312 7268.73974609375 194.27394104003906 5661.13232421875 199.3152618408203 4835.62890625 200.14727783203125 9903.7001953125 206.3421630859375 5470.9013671875 211.19712829589844 3705.571044921875 214.048583984375 11069.24609375 214.17648315429688 4919.05322265625 222.36671447753906 4121.40576171875 239.49276733398438 4333.51513671875 270.05010986328125 4049.69482421875 271.0655517578125 12749.41015625 280.65252685546875 3893.156982421875 283.8634338378906 19542.830078125 298.0838623046875 3946.304443359375 320.5505676269531 4422.29296875 320.61541748046875 5086.3115234375 320.6837463378906 4560.765625 320.7861633300781 6721.787109375 320.88720703125 5795.64404296875 341.0964660644531 9402.052734375 341.1891174316406 5899.310546875 341.2315979003906 25250.189453125 353.6684875488281 4503.24365234375 354.04620361328125 12475.216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676231 PEPMASS=192.066696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676231 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676231 SCANS=941 54.359798431396484 109487.75 54.36233901977539 139141.109375 54.37367248535156 321270.53125 54.37935256958008 66794.859375 54.38191223144531 133912.859375 54.38418960571289 363244.03125 54.38560485839844 394299.6875 54.39363098144531 300786.9375 54.3953742980957 138527.078125 54.39950942993164 338642.25 54.402435302734375 257116.078125 54.40733337402344 191538.859375 54.41061019897461 170574.15625 54.41368865966797 217148.6875 54.41751480102539 215147.5 54.42087173461914 152073.5625 54.42402648925781 108912.8828125 54.42745590209961 166119.109375 54.4332275390625 205955.65625 54.43609619140625 90242.1328125 54.43930435180664 200187.21875 54.44221496582031 151826.5625 54.44548034667969 205614.96875 54.450252532958984 134456.78125 54.45734405517578 176553.25 54.46127700805664 81138.90625 54.4692497253418 176488.03125 54.47305679321289 72026.1640625 54.48069381713867 143310.75 54.4836311340332 64611.328125 54.49268341064453 124169.25 54.50413513183594 61601.45703125 60.62825012207031 58365.8671875 65.61048889160156 60721.7265625 68.40367126464844 54669.14453125 69.82029724121094 79957.3671875 69.83487701416016 147314.15625 69.83698272705078 149634.65625 69.85127258300781 287985.71875 69.86518096923828 156009.625 69.86846923828125 147899.203125 69.87303924560547 151514.515625 69.8830337524414 160992.8125 69.88829803466797 130779.8359375 69.8966293334961 87512.7578125 69.90254211425781 126969.8046875 69.90776824951172 164113.6875 69.91284942626953 128957.3125 69.91789245605469 80689.015625 69.92070770263672 103576.953125 69.92449951171875 103374.3671875 69.92837524414062 49052.08203125 69.93790435791016 97833.0703125 69.94103240966797 72588.2109375 69.94954681396484 76355.6484375 69.95240020751953 69574.9921875 69.98390197753906 57797.078125 74.03385925292969 55905.546875 84.10527038574219 49401.37109375 85.30631256103516 93922.984375 85.31819152832031 145059.859375 85.33110046386719 107012.21875 88.9478759765625 56722.12109375 91.05555725097656 1409943.25 92.9693832397461 62597.01953125 92.99365997314453 137757.671875 92.99984741210938 96118.3984375 93.01136016845703 168652.46875 93.02012634277344 60391.80078125 93.02408599853516 80820.578125 93.0300521850586 86638.421875 93.03682708740234 92265.828125 93.05335235595703 118509.6328125 93.06690979003906 84322.1953125 93.07699584960938 120298.96875 93.08625030517578 71186.7265625 93.10238647460938 78375.5390625 93.11486053466797 70076.5546875 93.14077758789062 105048.3515625 116.05059814453125 292372.5625 124.8034439086914 59194.02734375 129.8787078857422 92328.875 129.89108276367188 56411.87890625 129.90606689453125 74439.3515625 129.921630859375 90374.4140625 129.96884155273438 143791.984375 129.9913787841797 83744.1640625 130.0273895263672 62010.52734375 130.04647827148438 62748.84765625 130.0584716796875 61839.09375 130.10394287109375 65481.5703125 131.626953125 56685.1015625 133.900634765625 59771.68359375 146.0615692138672 751114.375 147.9269256591797 108416.5703125 147.93777465820312 141972.09375 147.94216918945312 88058.46875 147.94866943359375 118090.1484375 147.9532928466797 111717.2421875 147.96469116210938 139527.234375 147.97010803222656 142472.0 147.97512817382812 117890.0546875 147.98104858398438 159873.59375 147.9862823486328 151624.09375 147.9918975830078 171555.0 147.99700927734375 164952.65625 148.00289916992188 229505.90625 148.00808715820312 215381.84375 148.0136260986328 233318.5 148.01893615722656 242059.359375 148.02456665039062 284100.1875 148.02981567382812 288825.84375 148.03553771972656 357779.15625 148.04071044921875 363075.09375 148.04623413085938 402176.0 148.05165100097656 441485.71875 148.057373046875 504884.0625 148.07681274414062 73943392.0 148.09439086914062 254945.59375 148.10076904296875 455661.28125 148.106201171875 472410.375 148.1115264892578 392404.59375 148.11663818359375 309523.4375 148.1227569580078 372886.09375 148.1273651123047 257243.46875 148.13345336914062 270775.65625 148.1387939453125 234200.59375 148.1440887451172 204072.171875 148.149658203125 193161.265625 148.15518188476562 189838.078125 148.16075134277344 194212.625 148.16587829589844 150520.203125 148.1712188720703 136341.234375 148.17713928222656 162901.90625 148.18238830566406 140750.09375 148.18783569335938 130367.671875 148.19357299804688 139190.15625 148.19821166992188 96292.5546875 148.2101287841797 150172.140625 148.22637939453125 110257.53125 148.2427978515625 110934.4609375 148.24717712402344 63939.73046875 162.05567932128906 81497.4296875 174.05612182617188 468648.84375 192.38592529296875 59907.28125 192.572021484375 54242.578125 193.9940948486328 95900.7734375 194.0154266357422 112863.390625 194.0421600341797 87778.3203125 194.06776428222656 130386.1953125 194.12548828125 108177.8984375 194.15609741210938 163497.59375 194.1969451904297 82822.0234375 194.25108337402344 83475.6953125 194.32725524902344 97080.7578125 194.48715209960938 49749.3203125 199.30303955078125 101490.84375 200.13458251953125 151968.71875 END IONS BEGIN IONS TITLE=CCMSLIB00006676232 PEPMASS=385.140778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676232 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676232 SCANS=935 113.80760955810547 3439.68017578125 115.29572296142578 3872.54248046875 119.66790008544922 4261.55322265625 129.89712524414062 9392.9970703125 129.92367553710938 5304.9658203125 129.9386749267578 9310.3701171875 129.97341918945312 6786.1982421875 129.99171447753906 5117.9111328125 130.0534210205078 5677.64599609375 130.0962371826172 5060.56005859375 131.1964111328125 4493.1884765625 141.41726684570312 3623.012451171875 141.96951293945312 3801.6298828125 148.076904296875 244592.515625 148.1844482421875 4631.39306640625 149.08091735839844 8546.6103515625 161.6035919189453 3687.124755859375 173.50474548339844 5002.66552734375 190.4656219482422 3596.19677734375 191.7410888671875 9786.2255859375 191.89447021484375 11457.2783203125 191.90203857421875 14169.13671875 191.92674255371094 13198.994140625 191.9340362548828 20130.71875 191.94284057617188 16360.796875 191.9500732421875 23307.673828125 191.95867919921875 17423.43359375 191.96646118164062 21933.201171875 191.9746551513672 23646.611328125 191.98231506347656 31493.494140625 191.99090576171875 26529.13671875 191.9984893798828 37321.9765625 192.0070037841797 29687.173828125 192.0145721435547 43237.13671875 192.02268981933594 47630.26171875 192.03944396972656 30610.6875 192.0665740966797 6958100.0 192.0950164794922 50790.66015625 192.10313415527344 47541.01953125 192.11129760742188 41618.47265625 192.11962890625 34150.81640625 192.1270294189453 43437.44921875 192.1356658935547 27402.345703125 192.14337158203125 29101.294921875 192.1514892578125 25838.345703125 192.15956115722656 24104.783203125 192.1676788330078 21174.869140625 192.17559814453125 22050.640625 192.1919403076172 16523.265625 192.19979858398438 18368.0390625 192.22439575195312 12167.181640625 192.2323455810547 12177.650390625 192.2399139404297 18317.171875 192.24937438964844 7532.35595703125 192.25587463378906 12292.4169921875 192.26397705078125 14290.4189453125 193.0699920654297 250128.25 193.9959259033203 4590.232421875 194.0215301513672 8691.48828125 194.0408935546875 10863.5068359375 194.05885314941406 5433.43505859375 194.07553100585938 8224.302734375 194.099609375 6928.48974609375 194.1139373779297 9850.0048828125 194.1397705078125 8337.9814453125 194.15576171875 6206.900390625 194.2032928466797 9128.7978515625 194.22557067871094 4683.80078125 194.23582458496094 5839.1669921875 194.27969360351562 8065.46044921875 194.30699157714844 4189.20458984375 194.36911010742188 7137.78759765625 194.3882293701172 4338.466796875 199.30117797851562 6342.9658203125 200.13497924804688 8993.955078125 206.32456970214844 5391.16357421875 215.97132873535156 3891.884765625 234.08438110351562 5903.95263671875 261.12957763671875 7338.0029296875 271.0734558105469 6196.86865234375 271.0928955078125 6640.28466796875 282.7113952636719 4640.98095703125 283.86279296875 16019.482421875 286.23089599609375 4529.8505859375 301.181884765625 4026.696533203125 320.8734130859375 6190.39111328125 321.0406799316406 4989.61376953125 321.110107421875 5720.82470703125 341.0653991699219 9443.1357421875 341.26422119140625 27887.986328125 341.36907958984375 7128.39013671875 349.2153015136719 5164.705078125 354.07574462890625 7145.853515625 354.10662841796875 6696.9033203125 381.0986022949219 4282.89111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676233 PEPMASS=407.122009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676233 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676233 SCANS=933 101.82593536376953 3717.34521484375 112.57247161865234 3804.060302734375 123.550537109375 5028.9912109375 129.93807983398438 13026.6669921875 129.9744415283203 3914.920654296875 129.98223876953125 13350.509765625 129.99652099609375 6392.48876953125 130.0213165283203 7266.994140625 130.06089782714844 8418.408203125 130.1035614013672 6990.28369140625 132.92347717285156 3557.075927734375 148.0768585205078 93056.7734375 166.65011596679688 4101.59130859375 173.3889617919922 3743.39306640625 192.0665283203125 1413765.375 194.0885467529297 11771.521484375 194.1322021484375 6609.6083984375 194.1674346923828 13296.6611328125 194.1953125 5926.41943359375 194.23654174804688 8203.443359375 194.26153564453125 5393.9599609375 194.3089141845703 7989.74755859375 194.34268188476562 6620.7666015625 194.46693420410156 4212.71240234375 199.3028106689453 6750.50927734375 200.13491821289062 9538.03515625 200.3741455078125 3779.8046875 206.33360290527344 6981.63427734375 214.04815673828125 8836.3017578125 245.93899536132812 4031.804931640625 261.14105224609375 8837.6845703125 271.0900573730469 4205.4072265625 283.8636779785156 17918.365234375 309.5871276855469 4043.362060546875 311.6274108886719 3796.374755859375 320.9776611328125 8175.18212890625 321.0473327636719 4877.13720703125 331.6192932128906 4211.80224609375 341.0816650390625 6257.14794921875 341.2745056152344 27685.271484375 341.3279724121094 6554.70849609375 341.3821716308594 5519.0703125 353.84405517578125 4636.056640625 354.0964050292969 5340.875 354.1377258300781 4209.6005859375 375.1803894042969 3794.889892578125 384.3923034667969 5075.166015625 411.42840576171875 5433.4970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676234 PEPMASS=192.066772 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676234 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676234 SCANS=950 54.407901763916016 96468.609375 54.40997314453125 117604.046875 54.41288757324219 114925.0 54.416751861572266 235123.359375 54.420021057128906 306949.71875 54.42397689819336 290452.8125 54.4318962097168 656602.125 54.43449401855469 240566.640625 54.43824005126953 277135.84375 54.4438362121582 390043.6875 54.44633102416992 528285.8125 54.44972229003906 120867.28125 54.453125 217903.4375 54.45695495605469 161103.984375 54.459434509277344 281697.4375 54.462284088134766 300011.6875 54.466278076171875 211926.734375 54.46975326538086 291748.03125 54.472999572753906 134158.65625 54.47801971435547 164604.25 54.48181915283203 253371.046875 54.48643493652344 108469.046875 54.48985290527344 105347.875 54.49452209472656 221524.953125 54.49788284301758 204209.953125 54.50579071044922 237264.0625 54.50986862182617 183285.84375 54.517784118652344 142892.78125 54.520816802978516 146718.265625 54.529762268066406 124868.40625 54.53330612182617 141574.609375 54.55371856689453 94755.4453125 65.61931610107422 83272.171875 65.63783264160156 72160.1484375 69.88798522949219 75469.8828125 69.89299011230469 159179.25 69.89962005615234 77509.65625 69.9037857055664 148779.546875 69.91039276123047 308723.8125 69.91384887695312 145978.78125 69.91934967041016 242250.03125 69.9280014038086 313886.03125 69.93214416503906 175703.546875 69.94758605957031 208284.609375 69.95316314697266 189290.71875 69.96647644042969 207401.5 69.97747039794922 105058.0078125 69.98448944091797 202914.40625 70.00203704833984 207538.453125 70.01904296875 160188.578125 70.03607177734375 101543.1484375 70.03939819335938 78094.1171875 70.05359649658203 69980.6328125 70.96587371826172 134738.65625 72.53707122802734 75156.5390625 84.29681396484375 75607.8359375 85.30848693847656 231101.859375 88.12914276123047 63264.87890625 91.05559539794922 1657860.125 93.05368041992188 72488.8671875 93.05816650390625 100234.6484375 93.06809997558594 129548.1875 93.07339477539062 184320.421875 93.08135223388672 194395.625 93.08929443359375 133497.203125 93.09638977050781 250758.578125 93.11467742919922 121157.09375 93.12433624267578 145705.46875 93.13433074951172 116836.453125 93.1396255493164 96937.296875 93.15660858154297 102486.75 93.1602554321289 78399.765625 93.17718505859375 86271.5859375 93.18364715576172 163966.171875 93.20380401611328 78244.1171875 93.20980834960938 130377.3671875 93.2354965209961 105032.6171875 97.00492095947266 69795.3203125 99.91360473632812 70242.9765625 101.04900360107422 85119.5 104.47134399414062 78418.34375 109.88827514648438 80337.1796875 116.05105590820312 323616.875 120.47953033447266 81848.6796875 129.982666015625 88819.1875 129.99227905273438 102038.8359375 130.007568359375 148088.515625 130.0232696533203 164096.859375 130.0512237548828 112552.84375 130.06602478027344 119264.484375 130.1104278564453 85654.1796875 130.1197509765625 96682.28125 130.1535186767578 107940.25 130.16143798828125 62245.47265625 131.18479919433594 126668.2578125 135.04502868652344 86378.15625 138.14759826660156 69543.5078125 138.91055297851562 82573.3125 142.9022674560547 76720.09375 146.06149291992188 994179.25 147.88864135742188 118183.234375 147.91079711914062 178138.84375 147.9270477294922 176033.046875 147.94857788085938 166816.984375 147.95333862304688 126978.640625 147.959228515625 166808.390625 147.9651641845703 209296.75 147.9759063720703 253336.65625 147.98043823242188 169201.46875 147.98629760742188 194681.09375 147.99192810058594 236806.078125 147.99728393554688 232278.15625 148.00257873535156 246256.125 148.0082244873047 295455.78125 148.01356506347656 297598.6875 148.01914978027344 336557.125 148.02439880371094 339545.34375 148.02984619140625 369762.5 148.03555297851562 484178.09375 148.04087829589844 483206.875 148.04632568359375 563458.75 148.0517120361328 554160.375 148.05653381347656 489051.65625 148.07688903808594 97040888.0 148.0954132080078 603937.875 148.1008758544922 658482.125 148.10556030273438 519944.40625 148.11155700683594 500666.21875 148.11669921875 416941.28125 148.12261962890625 451869.375 148.12762451171875 342677.3125 148.13348388671875 360124.4375 148.13865661621094 291024.625 148.14405822753906 260965.78125 148.15000915527344 301642.8125 148.15426635742188 201512.765625 148.16094970703125 276844.28125 148.1652069091797 175293.46875 148.17193603515625 243114.46875 148.18289184570312 242123.84375 148.19363403320312 189432.140625 148.1984100341797 135908.453125 148.20460510253906 177496.53125 148.20840454101562 106630.3515625 148.21546936035156 150743.75 148.21975708007812 97230.046875 148.60252380371094 112309.90625 151.81063842773438 90956.3515625 157.3612060546875 99560.9453125 157.99449157714844 77956.421875 162.05587768554688 146461.09375 174.05609130859375 643652.375 180.85665893554688 75840.703125 192.23605346679688 131861.5 194.19017028808594 185249.40625 194.22198486328125 184170.171875 194.26852416992188 167517.171875 194.33428955078125 145021.671875 194.36077880859375 138861.296875 194.37742614746094 109612.6328125 194.41421508789062 157747.359375 194.43930053710938 142070.25 194.52154541015625 90516.015625 194.5314178466797 74706.1640625 200.137939453125 179905.546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676235 PEPMASS=385.1409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676235 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676235 SCANS=951 95.18338012695312 5783.021484375 107.3935546875 4343.32861328125 118.09513854980469 4829.67626953125 129.36166381835938 4611.25439453125 130.00918579101562 5507.21142578125 130.0193328857422 5183.03173828125 130.05535888671875 10391.6064453125 130.0890655517578 6216.08642578125 130.09738159179688 6695.12158203125 130.14051818847656 6775.89892578125 130.14573669433594 6860.08251953125 131.16954040527344 5138.78125 141.39353942871094 3999.54296875 146.06149291992188 12558.958984375 148.07693481445312 289961.8125 149.08056640625 14546.1064453125 167.16468811035156 4191.783203125 174.0549774169922 4547.9482421875 191.0946807861328 19670.33984375 191.10104370117188 19208.384765625 191.11260986328125 18403.01953125 191.1248321533203 19519.470703125 191.13128662109375 16998.142578125 191.15292358398438 6452.65966796875 191.2946319580078 6350.18212890625 191.80601501464844 9750.271484375 191.8136749267578 14454.8818359375 191.82937622070312 15171.625 191.8543701171875 10109.2353515625 191.8617706298828 14052.484375 191.91061401367188 16476.49609375 191.9179229736328 19687.5078125 191.92637634277344 17635.283203125 191.9341278076172 22544.375 191.9505157470703 22371.109375 191.95823669433594 28221.279296875 191.96678161621094 21417.275390625 191.97462463378906 28128.017578125 191.98231506347656 36662.84375 191.99891662597656 33714.73828125 192.006591796875 42672.6171875 192.0148162841797 45126.61328125 192.02261352539062 56911.265625 192.03109741210938 46984.94140625 192.03872680664062 47291.2109375 192.0666046142578 8111704.0 192.09518432617188 49713.12109375 192.10321044921875 58271.8125 192.1112060546875 50277.28515625 192.1193389892578 44746.9375 192.1273651123047 41389.7265625 192.13528442382812 41285.66796875 192.15176391601562 25578.884765625 192.1596221923828 27267.998046875 192.16738891601562 32392.517578125 192.17605590820312 19486.076171875 192.1835479736328 26237.474609375 192.19198608398438 18023.009765625 192.19961547851562 24267.73828125 192.20855712890625 17316.765625 192.21559143066406 18641.646484375 192.2238006591797 16306.8154296875 192.2483367919922 14154.5703125 192.2560272216797 15379.4423828125 192.8409423828125 7092.095703125 193.06997680664062 579477.4375 194.27244567871094 12197.7998046875 194.32640075683594 9887.8984375 194.34400939941406 12978.220703125 194.4272003173828 14034.55859375 194.47201538085938 4773.759765625 194.50685119628906 9441.1611328125 199.2987060546875 7494.84375 200.13821411132812 10562.37109375 214.16177368164062 5657.345703125 261.1479187011719 6271.7490234375 271.0487365722656 11128.0732421875 283.8638610839844 20235.64453125 321.11700439453125 3788.614501953125 321.2690734863281 7715.4814453125 321.49359130859375 3823.520751953125 341.0019226074219 5315.05322265625 341.094970703125 12645.048828125 341.2095947265625 25790.447265625 341.3128356933594 5268.56689453125 349.1617126464844 6425.62060546875 354.02197265625 14838.3994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676236 PEPMASS=407.122559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=YKAKNMHEIJUKEX-UHFFFAOYSA-N PUBMED=99223.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676236 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676236 SCANS=947 100.38733673095703 4407.5556640625 107.49583435058594 4241.494140625 111.21904754638672 3681.1240234375 129.95872497558594 4095.04736328125 129.99420166015625 5187.5927734375 130.00486755371094 9619.4287109375 130.0506591796875 7764.50439453125 130.05918884277344 6847.69091796875 130.0924072265625 4349.03759765625 130.11117553710938 4995.80859375 130.15374755859375 5029.951171875 146.0601348876953 4682.818359375 148.07688903808594 113274.8203125 167.1323699951172 4672.1767578125 191.07418823242188 9452.005859375 191.1016845703125 18897.693359375 191.1315155029297 15827.6064453125 191.1544647216797 4286.23095703125 192.06654357910156 1475389.25 192.2322540283203 7149.56640625 194.18215942382812 11038.0087890625 194.19471740722656 8256.7939453125 194.2650146484375 12548.1875 194.32435607910156 5926.66064453125 194.3483428955078 5661.8642578125 194.3626708984375 4380.33203125 194.37742614746094 8416.9228515625 194.40591430664062 6737.36376953125 194.4410858154297 8965.3037109375 194.51922607421875 5864.90966796875 194.53521728515625 3568.402587890625 199.30233764648438 4848.509765625 200.13937377929688 10105.6669921875 205.92129516601562 4629.78369140625 206.34597778320312 4704.82421875 214.0475616455078 11792.7744140625 232.13514709472656 4340.4873046875 271.0545959472656 3486.832763671875 271.0852355957031 7469.09814453125 273.6896667480469 4951.62890625 280.96337890625 4706.39794921875 283.8622741699219 22221.669921875 321.0943603515625 7353.38525390625 321.22686767578125 4373.412109375 341.1044616699219 8251.205078125 341.22772216796875 27786.162109375 341.2720642089844 6937.2607421875 354.0691833496094 9138.994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676237 PEPMASS=143.035507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676237 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676237 SCANS=350 51.746849060058594 5456.19873046875 51.755062103271484 8995.611328125 51.757450103759766 13952.8466796875 51.7601203918457 10489.74609375 51.76205825805664 3387.934814453125 51.76585388183594 22866.203125 51.768436431884766 30950.8203125 51.771026611328125 28790.396484375 51.77311325073242 8562.001953125 51.775814056396484 28018.740234375 51.77928924560547 28362.98828125 51.78202819824219 17979.7890625 51.78403854370117 22090.12109375 51.78650665283203 24964.70703125 51.79114532470703 36229.26953125 51.797157287597656 24194.4609375 51.79977035522461 15473.3876953125 51.802730560302734 14915.810546875 51.80517578125 21256.560546875 51.807594299316406 12836.23828125 51.809913635253906 18392.451171875 51.81411361694336 28019.30078125 51.81818389892578 10155.064453125 51.82106018066406 16294.4287109375 51.82487487792969 25848.734375 51.82891082763672 9332.998046875 51.83380889892578 22547.759765625 51.838260650634766 9570.2919921875 51.84458541870117 27940.474609375 51.84940719604492 7770.05859375 51.85139083862305 6124.109375 51.855491638183594 24316.744140625 51.860374450683594 6700.97119140625 51.866275787353516 18481.2578125 51.87095260620117 7123.35400390625 51.87709045410156 15050.1552734375 51.88804244995117 11843.6328125 51.89032745361328 3996.30029296875 51.89893341064453 7520.18798828125 52.06660842895508 4451.1728515625 55.44305419921875 3791.04833984375 62.884376525878906 4934.3076171875 62.96263885498047 4887.42724609375 63.39542770385742 3355.093994140625 65.89717864990234 4494.33740234375 66.4754409790039 5220.62890625 66.48382568359375 6817.36474609375 66.48745727539062 13204.7119140625 66.4911880493164 16067.578125 66.4946060180664 10934.0234375 66.49980926513672 11650.015625 66.50286102294922 19933.125 66.50714111328125 18535.42578125 66.51063537597656 16668.48828125 66.51593017578125 13378.3466796875 66.51870727539062 7916.09619140625 66.5224380493164 17819.498046875 66.52705383300781 16635.900390625 66.52996063232422 11099.59765625 66.53488159179688 5501.4853515625 66.53814697265625 7881.13232421875 66.5413589477539 8687.4521484375 66.54484558105469 11591.0546875 66.54826354980469 12956.3271484375 66.55423736572266 19789.033203125 66.55862426757812 6528.27734375 66.56710815429688 7067.77734375 66.57006072998047 14600.63671875 66.57405090332031 4475.07080078125 66.5789794921875 7237.56787109375 66.58316802978516 8760.22265625 66.58556365966797 7718.740234375 66.59481811523438 6670.94287109375 66.59846496582031 7000.771484375 66.61078643798828 5905.85888671875 66.61459350585938 7192.36328125 66.62809753417969 5949.47607421875 66.6306381225586 6001.00439453125 68.53660583496094 3940.05810546875 70.96562957763672 8445.287109375 72.50819396972656 4264.42041015625 72.94637298583984 3637.768310546875 79.0841293334961 3962.582275390625 80.6405258178711 3823.520263671875 84.41498565673828 4194.06689453125 84.4959716796875 4029.78759765625 85.52213287353516 10667.3173828125 85.52909851074219 4678.54638671875 85.53791046142578 4834.44921875 88.5087661743164 4143.53515625 88.51365661621094 7742.57958984375 88.51964569091797 7518.30712890625 88.53131866455078 7694.3056640625 88.53667449951172 8455.6435546875 88.54344940185547 11193.21484375 88.54766845703125 8620.484375 88.55255126953125 9427.9326171875 88.55821228027344 4398.529296875 88.5638656616211 14779.509765625 88.57010650634766 7541.48388671875 88.59111785888672 14221.7001953125 88.59735870361328 9792.3505859375 88.60452270507812 6778.66015625 88.61482238769531 9791.7060546875 88.6356201171875 10679.3623046875 88.64430236816406 8369.744140625 88.64946746826172 7594.69482421875 88.65921020507812 7497.62353515625 88.66929626464844 6787.5224609375 88.6742935180664 5630.77392578125 88.68013000488281 4112.8818359375 88.68352508544922 5942.89501953125 88.69351196289062 4887.29638671875 88.73273468017578 4264.01416015625 88.9554214477539 4857.19873046875 99.04568481445312 659373.625 105.58661651611328 5138.28369140625 123.6462173461914 4772.10009765625 123.6566162109375 9499.416015625 123.66445922851562 13589.2275390625 123.6836166381836 9013.1689453125 123.69479370117188 10794.0390625 123.70437622070312 8364.451171875 123.7354965209961 14763.6181640625 123.77745056152344 5243.7548828125 123.78501892089844 5900.982421875 123.81940460205078 7512.26953125 123.86572265625 4641.4833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676238 PEPMASS=287.078217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676238 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676238 SCANS=347 65.4474105834961 3089.1435546875 66.48413848876953 6383.99365234375 66.48855590820312 8718.779296875 66.4960708618164 9968.58203125 66.50011444091797 14197.267578125 66.50391387939453 21576.955078125 66.51111602783203 14964.9072265625 66.51435089111328 11368.5703125 66.51974487304688 21388.806640625 66.5262451171875 11917.21875 66.53137969970703 22547.169921875 66.53887939453125 11386.7294921875 66.54242706298828 12182.28125 66.54930877685547 12149.025390625 66.55272674560547 10458.0380859375 66.55648803710938 4038.19775390625 66.56236267089844 18275.619140625 66.56954956054688 4915.8154296875 66.57450866699219 6771.041015625 66.5779037475586 16568.30078125 66.58136749267578 8307.6669921875 66.58734130859375 6280.69091796875 66.59363555908203 9542.8408203125 66.59728240966797 9220.513671875 66.6033706665039 8122.04931640625 66.61361694335938 8902.478515625 66.61923217773438 4266.48486328125 66.62892150878906 6896.8603515625 66.64479064941406 5448.3662109375 66.64952850341797 4290.716796875 66.66609954833984 4751.46142578125 70.96565246582031 10476.7041015625 72.2894058227539 3896.178955078125 85.5138168334961 12177.1259765625 85.52590942382812 5701.40673828125 88.52619171142578 5713.88330078125 88.53275299072266 15116.37109375 88.53855895996094 5445.40625 88.54339599609375 8096.89404296875 88.54817199707031 8877.1533203125 88.55696868896484 17931.548828125 88.56871032714844 13782.361328125 88.57569885253906 15880.7919921875 88.5916519165039 5154.53759765625 88.59703826904297 9153.0 88.60848236083984 8932.2392578125 88.61854553222656 3841.678955078125 88.62380981445312 9879.3828125 88.64595794677734 6477.33251953125 88.65209197998047 10774.755859375 88.66353607177734 4905.27197265625 88.67644500732422 7076.87744140625 88.69935607910156 4918.85205078125 88.74871063232422 4750.52294921875 88.95597839355469 5143.1669921875 93.40294647216797 3800.799072265625 93.90866088867188 3689.94921875 95.30461883544922 3998.341552734375 99.04573822021484 680282.9375 122.85240173339844 4361.8173828125 123.63839721679688 6865.29345703125 123.64720916748047 7205.02978515625 123.67761993408203 11216.1357421875 123.70027923583984 8616.318359375 123.7397232055664 8650.3837890625 123.75055694580078 10045.4755859375 123.7624740600586 8211.8642578125 123.79265594482422 9475.8154296875 123.81499481201172 5779.81787109375 123.8326644897461 6413.20263671875 143.03564453125 172782.921875 157.53977966308594 4519.21875 168.67466735839844 3867.55078125 184.72230529785156 7191.2939453125 184.7448272705078 15699.453125 184.77622985839844 9431.6123046875 184.82977294921875 10202.58203125 184.86253356933594 6048.90283203125 184.8889617919922 10048.9248046875 184.9065704345703 6385.87646484375 184.92530822753906 7014.14501953125 184.9415740966797 6115.9345703125 184.95770263671875 6733.71240234375 184.98110961914062 7742.189453125 185.01219177246094 5540.92138671875 185.03192138671875 4983.19287109375 185.10536193847656 4305.08349609375 189.80563354492188 3966.42041015625 192.45162963867188 7284.3759765625 196.5093994140625 4172.5625 199.0985565185547 12007.7041015625 200.1509552001953 4975.8603515625 200.23391723632812 4568.5068359375 201.10023498535156 8481.58203125 208.24197387695312 6153.88330078125 243.08839416503906 14994.9423828125 248.38253784179688 4662.1826171875 252.4729766845703 3950.86474609375 261.0735778808594 7284.89208984375 263.5559997558594 9234.25 271.38763427734375 9013.9599609375 283.76788330078125 5639.87255859375 283.8633728027344 27453.970703125 299.6162109375 4462.19580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676239 PEPMASS=309.060822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676239 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676239 SCANS=351 79.59969329833984 4123.1396484375 80.73017120361328 4805.1083984375 81.9261703491211 4207.84814453125 84.7319107055664 3544.314453125 85.36415100097656 3704.464111328125 85.51844024658203 13151.734375 88.48453521728516 3708.109375 88.49178314208984 4032.005126953125 88.50057983398438 10011.74609375 88.50726318359375 8892.9814453125 88.51750183105469 5650.34765625 88.52416229248047 16407.97265625 88.53099822998047 15145.0576171875 88.5386962890625 13405.1298828125 88.56275177001953 10199.7587890625 88.56653594970703 8269.5537109375 88.5742416381836 8804.2822265625 88.57817840576172 7203.81689453125 88.58722686767578 7705.79345703125 88.59536743164062 5633.38330078125 88.60135650634766 8636.294921875 88.62049865722656 11755.3955078125 88.63096618652344 5297.919921875 88.63935089111328 4681.80517578125 88.6444320678711 7730.4404296875 88.65154266357422 5546.35107421875 88.66792297363281 7092.2138671875 88.67451477050781 4866.99462890625 88.69055938720703 3746.915771484375 88.71784973144531 5267.97314453125 88.79481506347656 4240.66796875 88.95660400390625 4829.48583984375 99.04586791992188 7945.689453125 115.24655151367188 4160.8310546875 123.60233306884766 4553.5234375 123.62869262695312 7701.74072265625 123.64167785644531 13820.7470703125 123.65852355957031 6430.763671875 123.68425750732422 12585.501953125 123.69566345214844 10247.205078125 123.71920776367188 9337.2607421875 123.73929595947266 5354.28857421875 123.75772094726562 8709.458984375 123.76959228515625 3834.11669921875 123.78143310546875 3986.549560546875 128.66746520996094 4273.646484375 136.9554901123047 4370.0859375 139.3944091796875 3350.266357421875 165.01759338378906 60498.06640625 183.0159149169922 33317.796875 184.6796875 11571.7255859375 184.7287139892578 6269.41455078125 184.7436981201172 9567.96484375 184.75816345214844 13914.7783203125 184.77835083007812 6152.900390625 184.82005310058594 8591.259765625 184.83970642089844 9977.091796875 184.86782836914062 5033.451171875 184.89215087890625 11436.8359375 184.9171600341797 7182.0927734375 184.9640350341797 4268.025390625 194.11891174316406 3553.08251953125 200.15292358398438 8553.953125 201.09915161132812 7094.84912109375 208.23953247070312 7026.74755859375 221.08016967773438 180093.78125 224.26072692871094 4394.27490234375 224.36842346191406 4784.44287109375 239.07778930664062 5742.22802734375 262.4682922363281 4245.634765625 263.5506896972656 7763.15625 265.05731201171875 32807.0703125 270.8355407714844 4375.84765625 271.4361572265625 9837.74609375 283.7724609375 4615.97607421875 283.8633117675781 26762.974609375 305.2702941894531 5505.0908203125 305.4167175292969 7693.8857421875 305.5289001464844 6443.337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676240 PEPMASS=143.035522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676240 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676240 SCANS=323 51.77051544189453 5492.9013671875 51.777584075927734 5828.228515625 51.780887603759766 11490.9306640625 51.783447265625 15572.4853515625 51.78569793701172 9514.6337890625 51.78813934326172 8927.04296875 51.79241180419922 26910.830078125 51.794898986816406 32275.275390625 51.798213958740234 9544.408203125 51.80060958862305 17006.220703125 51.80344772338867 28492.556640625 51.80625915527344 36859.6796875 51.81150817871094 38613.70703125 51.8150520324707 21068.640625 51.818153381347656 26687.875 51.821311950683594 24766.240234375 51.825355529785156 7929.72265625 51.830711364746094 19420.05078125 51.832847595214844 35139.765625 51.834739685058594 14857.6865234375 51.838218688964844 13634.3046875 51.84071350097656 9129.130859375 51.84369659423828 29660.421875 51.847469329833984 8278.3193359375 51.849491119384766 13726.2177734375 51.8528938293457 13086.912109375 51.85736846923828 13708.8701171875 51.86075973510742 9035.40234375 51.86332702636719 16760.20703125 51.86793899536133 18109.509765625 51.87162780761719 5727.91064453125 51.87406539916992 13447.99609375 51.878971099853516 15195.294921875 51.88237380981445 4862.7900390625 51.88488006591797 12056.763671875 51.889949798583984 12381.79296875 51.892982482910156 4486.14404296875 51.89581298828125 9504.203125 51.900779724121094 8812.1875 51.903953552246094 4090.577880859375 51.906837463378906 8761.279296875 51.91144943237305 6790.4169921875 51.91810607910156 3882.095703125 51.92204284667969 4297.4912109375 51.9287109375 3799.9091796875 51.93266677856445 3489.162353515625 57.3194465637207 3346.168212890625 58.208438873291016 4176.2216796875 58.36932373046875 4358.30322265625 62.91738510131836 3924.76513671875 63.961673736572266 4284.29052734375 64.46554565429688 3335.574951171875 65.91442108154297 4162.201171875 66.50531005859375 6936.1015625 66.51826477050781 7814.7158203125 66.5215835571289 17887.14453125 66.53099822998047 7807.92041015625 66.53839111328125 26088.4609375 66.54264831542969 13573.9404296875 66.54647827148438 19718.744140625 66.55187225341797 12709.2470703125 66.5567398071289 13856.0966796875 66.56748962402344 7434.47509765625 66.57428741455078 17006.544921875 66.577392578125 19042.20703125 66.5835952758789 6648.59765625 66.5863265991211 6125.18994140625 66.58904266357422 12843.955078125 66.59322357177734 6051.228515625 66.59579467773438 5804.14599609375 66.60225677490234 11013.369140625 66.60630798339844 6344.06591796875 66.61227416992188 8461.7880859375 66.61825561523438 9858.396484375 66.62191772460938 8812.11328125 66.62845611572266 8536.3271484375 66.63404083251953 7843.5126953125 66.63780975341797 7644.091796875 66.64390563964844 6150.6767578125 66.64974212646484 4802.29296875 66.6539077758789 5816.00634765625 66.66026306152344 5939.8203125 66.66972351074219 4827.93408203125 70.96550750732422 9976.4775390625 74.8036880493164 4891.54833984375 85.52324676513672 4434.0400390625 85.52708435058594 7617.466796875 85.53926849365234 5380.82177734375 88.5549087524414 7265.2705078125 88.56088256835938 7029.8642578125 88.56514739990234 6317.70361328125 88.58018493652344 16220.7265625 88.58679962158203 16451.548828125 88.59126281738281 3513.615966796875 88.59674835205078 16151.2353515625 88.61012268066406 5144.0068359375 88.6206283569336 6439.91015625 88.62559509277344 7717.81494140625 88.63462829589844 16614.4765625 88.64500427246094 5706.12744140625 88.65509033203125 5423.56787109375 88.65872192382812 6622.41259765625 88.66909790039062 5818.7509765625 88.67935943603516 12387.89453125 88.68505096435547 6493.17041015625 88.70277404785156 7066.07080078125 88.70924377441406 4892.1044921875 88.7277603149414 8350.046875 88.75216674804688 4618.93505859375 88.95154571533203 5114.037109375 94.26459503173828 3931.174560546875 99.04569244384766 542149.5 105.65990447998047 4913.6357421875 120.59688568115234 3796.9384765625 123.70677947998047 5284.125 123.7160415649414 9300.3955078125 123.72602081298828 8180.52978515625 123.7352523803711 7617.30078125 123.75243377685547 6217.37158203125 123.76243591308594 6732.44091796875 123.76686096191406 7428.36181640625 123.77481842041016 11759.126953125 123.79811096191406 13047.60546875 123.82367706298828 6333.82421875 123.86495208740234 6906.55029296875 125.63699340820312 3946.043212890625 132.54823303222656 4074.06689453125 147.97947692871094 3655.277099609375 148.4741973876953 3714.71533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676241 PEPMASS=287.077972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676241 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676241 SCANS=317 65.89590454101562 5887.6728515625 66.50218963623047 5674.146484375 66.50542449951172 5032.55712890625 66.5138168334961 6779.83740234375 66.51847839355469 14027.2158203125 66.5211181640625 15958.9794921875 66.5267562866211 10375.974609375 66.53482818603516 25177.78515625 66.54026794433594 17839.58984375 66.54676818847656 14331.390625 66.55237579345703 11811.099609375 66.55628204345703 18524.2265625 66.56013488769531 14209.8046875 66.56639862060547 18085.3671875 66.57775115966797 13616.146484375 66.58345031738281 10077.580078125 66.59381866455078 15439.0732421875 66.60228729248047 10871.0703125 66.60965728759766 9550.86328125 66.6180191040039 9867.396484375 66.6221694946289 7484.0302734375 66.62580871582031 3634.9052734375 66.62999725341797 5034.185546875 66.6340560913086 8498.0654296875 66.63789367675781 6154.94970703125 66.64958953857422 6596.84130859375 66.6533203125 5863.29345703125 66.6612319946289 4722.92529296875 66.66574096679688 5890.84423828125 67.57037353515625 4401.66845703125 70.96603393554688 8196.318359375 85.5158462524414 6301.39892578125 85.52299499511719 12923.8330078125 85.52909088134766 4665.71337890625 88.55029296875 7390.83056640625 88.5553207397461 10858.2236328125 88.56050872802734 8972.552734375 88.5793685913086 17016.833984375 88.59156799316406 8757.46875 88.59774017333984 8985.4931640625 88.60343170166016 11655.8408203125 88.60928344726562 13408.462890625 88.61736297607422 4207.19775390625 88.6249008178711 10026.8359375 88.63506317138672 4585.46630859375 88.64166259765625 8527.7529296875 88.65122985839844 4992.1337890625 88.65499114990234 5757.7568359375 88.65902709960938 3844.908447265625 88.66676330566406 7123.171875 88.6796875 10542.361328125 88.69261169433594 6958.91748046875 88.70435333251953 6745.3125 88.7164535522461 6268.59326171875 88.7408447265625 3881.59765625 99.045654296875 377514.90625 101.42932891845703 3382.2587890625 116.22930145263672 3633.41943359375 117.71177673339844 4235.3544921875 121.5755844116211 4170.5263671875 123.69963073730469 6239.6318359375 123.70855712890625 13264.0927734375 123.71749114990234 9163.2607421875 123.738037109375 10017.8623046875 123.74813842773438 12529.623046875 123.77001190185547 7554.93603515625 123.77973175048828 5854.45556640625 123.79964447021484 7576.80712890625 123.81670379638672 8153.30712890625 123.83451080322266 3898.950927734375 123.84081268310547 4040.464599609375 123.85595703125 4591.640625 123.8645248413086 4941.82080078125 137.22903442382812 3788.116455078125 143.03546142578125 95944.1015625 152.8018035888672 3794.581298828125 155.7806396484375 4192.322265625 156.8016357421875 3839.366455078125 184.778076171875 7942.76708984375 184.7932891845703 13929.9384765625 184.8146514892578 5446.75341796875 184.83181762695312 12986.4755859375 184.8632354736328 8349.8505859375 184.8910369873047 7865.05322265625 184.9040985107422 9463.2490234375 184.9454803466797 9001.3876953125 184.97520446777344 10600.2470703125 185.02276611328125 10243.919921875 185.04721069335938 5495.91650390625 191.40191650390625 3352.86669921875 191.40841674804688 3369.82080078125 192.45957946777344 4730.73046875 199.09866333007812 9907.880859375 200.14007568359375 7594.919921875 201.09335327148438 8169.39892578125 208.2551727294922 5825.88330078125 222.1269073486328 4130.69189453125 228.355712890625 4889.2939453125 243.08734130859375 8218.7822265625 250.54791259765625 4526.61474609375 254.22630310058594 4037.90283203125 260.44683837890625 4130.2548828125 263.5759582519531 5292.85791015625 263.5929870605469 4591.12646484375 271.4050598144531 8382.3388671875 271.470458984375 3887.229248046875 283.5688781738281 4248.6357421875 283.7712707519531 4298.1484375 283.862548828125 27589.958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676242 PEPMASS=309.06073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676242 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676242 SCANS=327 80.6979751586914 4253.85595703125 80.78205108642578 3669.902099609375 83.23773956298828 4175.7431640625 85.5225830078125 6966.31640625 85.52953338623047 10653.921875 88.55036163330078 6358.48681640625 88.55785369873047 10518.9892578125 88.56269836425781 10136.583984375 88.56939697265625 8315.6689453125 88.57587432861328 18812.466796875 88.58615112304688 10677.4189453125 88.59586334228516 5165.40234375 88.60027313232422 10151.0595703125 88.60623931884766 7014.28369140625 88.6131591796875 12504.615234375 88.62173461914062 10744.1337890625 88.63153076171875 7180.13525390625 88.63690948486328 7768.2568359375 88.64218139648438 6625.10595703125 88.65019226074219 3688.226806640625 88.65476989746094 6374.82958984375 88.66413116455078 6822.896484375 88.67647552490234 6087.4697265625 88.68819427490234 9622.8623046875 88.70286560058594 4065.628173828125 88.71224212646484 4921.140625 88.76322174072266 3397.938232421875 88.95232391357422 5105.255859375 99.04502868652344 7649.9091796875 113.78868103027344 3732.774169921875 123.69109344482422 5225.16357421875 123.70220184326172 9506.478515625 123.7092056274414 8082.5439453125 123.72068786621094 8081.36962890625 123.73136901855469 7591.869140625 123.7466812133789 6972.16748046875 123.75540924072266 7134.59814453125 123.76447296142578 7998.3681640625 123.77900695800781 5502.9150390625 123.79412078857422 7445.19970703125 123.80931091308594 10923.08984375 123.82727813720703 6144.82275390625 123.84935760498047 6617.20068359375 123.8905258178711 7336.32861328125 136.24404907226562 4772.51171875 139.60650634765625 4158.1962890625 149.1305694580078 4255.71240234375 165.0173797607422 67559.96875 167.34805297851562 3783.470703125 173.71865844726562 5083.494140625 181.4478302001953 3865.109375 183.01560974121094 34545.52734375 184.76715087890625 8134.0537109375 184.7825164794922 11004.4609375 184.82069396972656 8532.2783203125 184.8515167236328 14037.8828125 184.90672302246094 8153.1474609375 184.9367218017578 9814.9287109375 184.96539306640625 5705.560546875 185.0126953125 4859.95849609375 185.03343200683594 6881.6435546875 185.08885192871094 7369.361328125 185.1104278564453 5184.1943359375 192.48590087890625 6454.03466796875 200.1405792236328 6655.322265625 201.095458984375 9082.845703125 208.24807739257812 5345.69189453125 216.07533264160156 4080.8271484375 221.08006286621094 171884.4375 239.0778045654297 9310.6337890625 250.78924560546875 3897.5703125 262.81951904296875 4785.1611328125 263.56536865234375 7846.103515625 265.0575866699219 29398.96875 271.4376220703125 9796.5244140625 271.5714111328125 4801.076171875 279.6549377441406 4314.26953125 283.86273193359375 23288.41796875 305.51165771484375 6202.10546875 305.5565185546875 7323.9169921875 305.6184997558594 4867.08984375 305.6643981933594 4494.9560546875 305.91900634765625 4070.77099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676243 PEPMASS=143.035431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676243 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676243 SCANS=328 50.8552131652832 4205.005859375 51.82556915283203 5892.904296875 51.83360290527344 9202.5263671875 51.836204528808594 16341.4248046875 51.83843231201172 14746.4814453125 51.84281539916992 4460.830078125 51.844810485839844 17551.583984375 51.846988677978516 38047.5703125 51.8490104675293 30632.529296875 51.85368728637695 16359.8623046875 51.85820388793945 35964.44140625 51.861751556396484 12641.4326171875 51.86320877075195 21210.3671875 51.86553192138672 27537.7890625 51.87031173706055 27020.5625 51.87568283081055 32425.603515625 51.87789535522461 26326.005859375 51.881134033203125 9857.2197265625 51.88324737548828 13284.7080078125 51.8849983215332 10763.685546875 51.89033508300781 19188.005859375 51.8972282409668 24219.341796875 51.90087890625 22619.08984375 51.904354095458984 5866.7041015625 51.905853271484375 5866.2763671875 51.90841293334961 19532.32421875 51.91155242919922 16318.240234375 51.915306091308594 15038.83203125 51.91960906982422 13427.1318359375 51.92253875732422 9595.0537109375 51.92575454711914 16991.095703125 51.9285888671875 9487.46875 51.93085479736328 9021.787109375 51.93325424194336 6077.107421875 51.936988830566406 14302.359375 51.93933868408203 7397.541015625 51.94171142578125 9230.1044921875 51.94779968261719 12092.1611328125 51.9501953125 5414.46484375 51.952693939208984 4489.67724609375 51.958553314208984 9590.7744140625 51.96123123168945 5118.1201171875 51.96400833129883 6900.3095703125 51.96977233886719 7892.81787109375 51.97171401977539 3484.992431640625 51.98044204711914 6076.89013671875 52.062225341796875 7193.02392578125 53.14130783081055 3740.794921875 56.7982292175293 3157.361083984375 61.06252670288086 3728.18115234375 62.92738723754883 3899.665771484375 62.97323989868164 3426.879638671875 66.074462890625 3967.601318359375 66.57254791259766 3975.11865234375 66.576416015625 6290.79443359375 66.58885955810547 10478.9912109375 66.59213256835938 17846.40234375 66.59593200683594 6516.8740234375 66.59915924072266 5431.5322265625 66.60564422607422 16121.8359375 66.60786437988281 24434.484375 66.61309814453125 4923.1376953125 66.61609649658203 16157.4326171875 66.62220764160156 9875.302734375 66.62781524658203 24290.41015625 66.63069152832031 16800.39453125 66.63789367675781 9166.0693359375 66.64170837402344 9624.646484375 66.64566040039062 8929.103515625 66.65192413330078 11014.4970703125 66.65921783447266 13698.2900390625 66.66236114501953 15674.4443359375 66.66712951660156 8009.505859375 66.67015838623047 8657.509765625 66.6741714477539 8105.27783203125 66.67857360839844 8918.201171875 66.6858139038086 9787.5869140625 66.6875228881836 8424.9599609375 66.70154571533203 10542.6982421875 66.70399475097656 8860.8818359375 66.71141815185547 5523.4033203125 66.7176513671875 8700.1494140625 66.72779083251953 4969.5810546875 66.73300170898438 3961.04296875 66.73670959472656 3742.608642578125 66.74322509765625 5075.7255859375 70.96575164794922 9177.1162109375 80.91419982910156 4738.72509765625 85.49482727050781 4651.1181640625 85.50873565673828 15281.9267578125 85.52320098876953 5610.81591796875 86.44849395751953 4093.201416015625 87.30731964111328 3803.09521484375 88.64871978759766 8715.8583984375 88.654541015625 7452.904296875 88.67378997802734 20316.63671875 88.68626403808594 9702.947265625 88.69068145751953 7167.7392578125 88.6990737915039 10067.7412109375 88.70417785644531 15952.8154296875 88.71869659423828 6890.11474609375 88.72574615478516 11924.806640625 88.74092102050781 6138.31005859375 88.75178527832031 11018.2890625 88.75984191894531 4064.7431640625 88.76306915283203 5031.14794921875 88.76866912841797 6274.41943359375 88.77604675292969 6826.76025390625 88.78672790527344 4710.1357421875 88.7927017211914 9106.4794921875 88.80215454101562 5045.9599609375 88.81649017333984 5499.55908203125 88.83419799804688 5490.41259765625 88.84092712402344 7988.95654296875 98.71488952636719 4086.710693359375 99.04563903808594 458212.71875 112.49247741699219 3304.85400390625 115.63719940185547 3675.47998046875 123.80558776855469 5125.390625 123.83960723876953 9779.857421875 123.84526062011719 10568.525390625 123.85425567626953 5228.42236328125 123.85921478271484 4297.18896484375 123.8710708618164 6885.38818359375 123.88069152832031 12359.7373046875 123.91283416748047 6974.76611328125 123.9261474609375 12997.76953125 123.94829559326172 4071.3701171875 123.95368957519531 4613.9716796875 123.9693832397461 5541.16259765625 123.9744644165039 6566.0078125 123.9843521118164 5792.2314453125 124.01496887207031 4912.78955078125 124.02655792236328 3913.048095703125 127.67386627197266 4080.3544921875 129.53662109375 4691.94189453125 131.33482360839844 4179.87109375 137.056640625 3608.759521484375 146.8308868408203 3577.30322265625 151.4511260986328 4165.38720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676244 PEPMASS=287.077789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676244 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676244 SCANS=320 66.59373474121094 6851.63427734375 66.60012817382812 10448.7216796875 66.60413360595703 11409.583984375 66.60916900634766 15328.3994140625 66.61717224121094 13819.2578125 66.62284851074219 10993.5673828125 66.62594604492188 21611.345703125 66.63008880615234 11175.861328125 66.63264465332031 10984.2763671875 66.6370620727539 25092.4375 66.64190673828125 14142.26953125 66.64727020263672 5195.4228515625 66.65263366699219 10756.4736328125 66.65362548828125 10676.5478515625 66.65888214111328 7120.595703125 66.66897583007812 22297.9921875 66.67884063720703 6242.22021484375 66.6851577758789 14764.81640625 66.69121551513672 6257.25390625 66.69483184814453 10376.9287109375 66.70176696777344 11159.2822265625 66.71038055419922 7287.97998046875 66.71815490722656 7375.06787109375 66.72630310058594 6435.49462890625 66.72904968261719 3407.34765625 66.73316192626953 5826.2353515625 66.74967956542969 4059.54541015625 66.75501251220703 5482.99560546875 66.75804138183594 4430.046875 69.94223022460938 3566.7041015625 70.96575164794922 10443.6806640625 71.43872833251953 3645.46240234375 78.11421966552734 4804.205078125 80.91500854492188 4677.51025390625 80.94503021240234 3908.199462890625 81.02791595458984 4149.67822265625 85.51725006103516 10364.2646484375 85.52705383300781 6774.36083984375 86.62831115722656 3598.523681640625 88.66557312011719 7921.7978515625 88.67240142822266 12297.42578125 88.68489074707031 7499.2236328125 88.69042205810547 7040.27001953125 88.69911193847656 19090.17578125 88.70915985107422 13284.525390625 88.71546173095703 11332.8076171875 88.7223129272461 7517.20361328125 88.731689453125 7656.83447265625 88.73719024658203 5519.6357421875 88.74066162109375 7011.609375 88.74759674072266 6801.021484375 88.76518249511719 11796.884765625 88.77066040039062 9182.8857421875 88.79060363769531 7488.32568359375 88.80388641357422 4922.6259765625 88.81758117675781 8727.732421875 88.82787322998047 4040.845947265625 88.84146881103516 3956.27978515625 88.95308685302734 5020.28515625 99.04560089111328 563785.1875 116.6573257446289 4217.69970703125 123.83243560791016 5877.06640625 123.84312438964844 5808.22509765625 123.86260223388672 6738.16015625 123.87531280517578 8417.287109375 123.88143157958984 11406.9814453125 123.89569854736328 7957.34033203125 123.92186737060547 7048.0712890625 123.93864440917969 8038.6572265625 123.9537124633789 5904.66552734375 123.99414825439453 8414.3779296875 124.03302764892578 6906.50146484375 134.8956756591797 4247.2548828125 141.7141876220703 4291.8466796875 142.75759887695312 3921.417236328125 143.03538513183594 139568.421875 144.6125030517578 4953.55322265625 149.66763305664062 4558.34326171875 185.02639770507812 10809.2392578125 185.0430145263672 16466.03125 185.07318115234375 5379.91748046875 185.1138458251953 11954.814453125 185.13955688476562 8293.8759765625 185.1724395751953 10877.96484375 185.1939239501953 6804.1630859375 185.24459838867188 12565.8115234375 185.31602478027344 7429.15234375 185.38851928710938 4938.51953125 185.46212768554688 4177.1123046875 199.09776306152344 14836.7607421875 199.8328094482422 5081.42333984375 200.14508056640625 5279.6669921875 201.0866241455078 9978.041015625 216.2132110595703 3759.918212890625 230.5522918701172 4614.6357421875 235.2633819580078 3806.7626953125 243.08822631835938 13077.4990234375 250.70005798339844 4025.00048828125 263.555908203125 6854.1533203125 271.48492431640625 6405.302734375 280.67572021484375 4233.6572265625 283.86297607421875 27978.6484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676245 PEPMASS=309.060089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676245 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676245 SCANS=321 77.48646545410156 3751.99755859375 85.50894927978516 9925.345703125 85.51568603515625 11799.7294921875 85.52286529541016 5885.49755859375 85.52970123291016 6358.66455078125 88.65800476074219 11195.892578125 88.68216705322266 17196.5078125 88.68699645996094 9567.037109375 88.69908142089844 10076.1689453125 88.70673370361328 8602.5302734375 88.71219635009766 13514.75 88.72722625732422 11820.2763671875 88.73627471923828 10718.53125 88.74853515625 5056.9345703125 88.76083374023438 11154.0244140625 88.77220916748047 8864.3525390625 88.7844467163086 6404.62548828125 88.79610443115234 6768.70654296875 88.80165100097656 4023.928466796875 88.80714416503906 4505.10791015625 88.82150268554688 6186.912109375 88.84442901611328 5141.65283203125 92.84036254882812 3497.94189453125 123.81065368652344 5422.68017578125 123.8221435546875 3167.204833984375 123.82733154296875 3375.1884765625 123.8514633178711 11105.6455078125 123.85916137695312 10544.9150390625 123.86551666259766 6313.064453125 123.87682342529297 3922.24853515625 123.88341522216797 6150.96142578125 123.89228057861328 11164.96875 123.91426849365234 4829.3056640625 123.926025390625 7954.95068359375 123.94063568115234 11046.1689453125 123.95960998535156 7777.7978515625 123.99844360351562 8029.53759765625 145.23605346679688 4075.58642578125 165.01730346679688 48868.5 173.72059631347656 5093.20458984375 183.01531982421875 31132.76171875 185.00344848632812 10006.2587890625 185.01663208007812 10606.603515625 185.03054809570312 3360.85498046875 185.048828125 10038.4287109375 185.064453125 5489.9169921875 185.0783233642578 8114.5595703125 185.10372924804688 8769.8564453125 185.1224365234375 9557.5068359375 185.16458129882812 10372.328125 185.1940460205078 4580.3427734375 185.2394256591797 11144.853515625 185.31216430664062 6054.5625 185.33482360839844 6491.814453125 200.06903076171875 4839.2421875 200.14781188964844 8459.4755859375 201.08645629882812 8101.73388671875 205.98849487304688 3794.813232421875 208.2376708984375 5315.43994140625 208.38226318359375 3306.199462890625 221.07998657226562 152649.53125 225.08534240722656 4063.044189453125 237.3341064453125 4826.490234375 239.07640075683594 5944.0380859375 263.55181884765625 6085.345703125 265.0569152832031 31279.84765625 271.4354248046875 5725.662109375 271.50634765625 3744.096435546875 277.1692810058594 3971.34326171875 279.4700622558594 4742.16748046875 283.7627258300781 5624.48095703125 283.8631896972656 27572.599609375 305.79205322265625 6024.587890625 305.8309020996094 4731.171875 305.9230041503906 4920.87548828125 305.9842224121094 5937.38525390625 306.1093444824219 7441.08837890625 306.2685546875 4297.91162109375 310.7215576171875 5256.94140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676246 PEPMASS=143.035706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676246 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676246 SCANS=283 51.72240447998047 5704.884765625 51.72521209716797 5434.88818359375 51.72959899902344 6731.25390625 51.733253479003906 15309.5361328125 51.73592758178711 17394.74609375 51.73807144165039 10034.9677734375 51.74024200439453 15697.2841796875 51.74391555786133 36525.8984375 51.7465934753418 34207.83203125 51.748680114746094 14583.931640625 51.75103759765625 18260.654296875 51.752017974853516 17115.111328125 51.75498962402344 31881.078125 51.76045608520508 13940.0654296875 51.762760162353516 25773.3828125 51.7681999206543 30207.25 51.77241897583008 39554.6484375 51.775089263916016 22506.0859375 51.77749252319336 9181.0869140625 51.779029846191406 11500.3271484375 51.78651809692383 12902.2919921875 51.7912712097168 17266.447265625 51.794166564941406 23388.689453125 51.7973747253418 16653.30859375 51.80155944824219 16152.4423828125 51.805084228515625 22155.8046875 51.80817794799805 10441.3876953125 51.81127166748047 17452.015625 51.814170837402344 5612.69677734375 51.81624221801758 14477.623046875 51.821983337402344 18802.576171875 51.82719421386719 11668.9462890625 51.83287811279297 16205.5166015625 51.838130950927734 12054.49609375 51.84360885620117 13931.5234375 51.84892654418945 7693.47216796875 51.85478591918945 10709.880859375 51.8598518371582 4831.275390625 51.86325454711914 2992.30224609375 51.86549377441406 6780.14208984375 51.8682861328125 3795.617919921875 51.87632751464844 5107.41748046875 51.88198471069336 3970.00439453125 52.063175201416016 5140.69189453125 52.068111419677734 4107.4580078125 52.12440872192383 3637.197265625 54.82517623901367 3570.458251953125 57.23152542114258 3626.793212890625 58.375518798828125 3735.825439453125 59.905860900878906 3785.33447265625 65.89231872558594 4098.0244140625 66.44352722167969 5141.2841796875 66.44806671142578 7380.8671875 66.45904541015625 18127.7265625 66.46369934082031 12525.0166015625 66.46965789794922 14768.69140625 66.47457122802734 20923.5 66.48050689697266 9901.736328125 66.48473358154297 13979.4921875 66.49003601074219 6251.58251953125 66.4947509765625 21094.8203125 66.49797058105469 17580.44140625 66.505126953125 6452.50830078125 66.50991821289062 8366.189453125 66.51384735107422 7160.27685546875 66.51793670654297 6232.34326171875 66.51882934570312 6205.314453125 66.52615356445312 17820.169921875 66.53031158447266 11884.822265625 66.53319549560547 4787.466796875 66.53777313232422 7425.5166015625 66.54154968261719 12048.853515625 66.54631805419922 10412.263671875 66.55372619628906 11136.1923828125 66.56266021728516 6083.8486328125 66.5693588256836 10220.7119140625 66.57496643066406 4762.80517578125 66.57923126220703 6200.6259765625 66.58290100097656 3757.692626953125 66.58618927001953 4455.65673828125 66.60047912597656 5837.62841796875 66.64875030517578 3885.80810546875 68.77509307861328 4347.10546875 69.28131866455078 3566.172119140625 70.96566009521484 10372.0595703125 73.61642456054688 3812.6611328125 79.34130859375 3915.031494140625 80.551025390625 3636.612548828125 80.62411499023438 3890.11328125 80.7033462524414 4117.89599609375 82.59846496582031 3386.4970703125 85.51912689208984 17220.109375 85.5322036743164 4122.546875 88.47332000732422 8020.7451171875 88.47929382324219 11652.455078125 88.48820495605469 9459.728515625 88.49614715576172 14751.1201171875 88.503662109375 12394.017578125 88.51316833496094 11212.8955078125 88.52604675292969 14423.7109375 88.5372314453125 5571.14599609375 88.54216766357422 4991.0712890625 88.54825592041016 8902.0283203125 88.56222534179688 5424.1806640625 88.57525634765625 16967.857421875 88.58539581298828 6921.65576171875 88.59222412109375 4800.5439453125 88.59951782226562 8581.3779296875 88.60924530029297 7494.20361328125 88.61631774902344 5628.63232421875 88.63947296142578 4915.00927734375 88.6506576538086 5626.779296875 88.66476440429688 4366.75 89.38921356201172 4054.115478515625 89.81395721435547 3800.875732421875 93.07795715332031 3466.380859375 99.04579162597656 558793.0625 109.32754516601562 3526.318359375 113.4800033569336 4185.86328125 123.56393432617188 4676.33642578125 123.59884643554688 8243.4072265625 123.60782623291016 12402.2763671875 123.62496185302734 6916.404296875 123.63580322265625 5873.50244140625 123.66802978515625 5352.716796875 123.67960357666016 10032.509765625 123.718994140625 4732.13916015625 123.72762298583984 6464.57763671875 123.73731231689453 4685.27685546875 131.34140014648438 4299.58935546875 137.84791564941406 4323.16650390625 138.97866821289062 4079.24072265625 139.03460693359375 4182.01513671875 141.99215698242188 4643.134765625 145.49781799316406 4083.003662109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676247 PEPMASS=287.07843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676247 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676247 SCANS=278 65.89118957519531 4569.02001953125 66.43497467041016 3787.1943359375 66.4360580444336 3207.765625 66.4439468383789 4458.0595703125 66.44775390625 14489.95703125 66.4516372680664 8258.314453125 66.454833984375 5582.71484375 66.4634017944336 22192.552734375 66.4704360961914 4772.142578125 66.47319793701172 5579.791015625 66.47972869873047 21864.818359375 66.49232482910156 13747.8759765625 66.49695587158203 21921.1328125 66.5051498413086 14241.2314453125 66.5079116821289 10824.458984375 66.51425170898438 10568.1591796875 66.52064514160156 3952.58642578125 66.52357482910156 6724.73095703125 66.52898406982422 11910.0546875 66.5356674194336 7336.99658203125 66.53781127929688 6060.49169921875 66.54142761230469 8123.18408203125 66.54534149169922 10065.7802734375 66.55067443847656 9383.0966796875 66.5572738647461 10595.8466796875 66.56149291992188 6859.6650390625 66.56681060791016 9591.787109375 66.57305145263672 5904.521484375 66.57846069335938 7937.4658203125 66.58891296386719 5007.7294921875 66.59320831298828 5031.95458984375 66.59813690185547 3908.534912109375 76.07622528076172 3546.256591796875 80.79048156738281 3521.798583984375 80.8126220703125 4456.001953125 83.19596862792969 3805.28955078125 85.52547454833984 14082.9453125 85.5330581665039 4050.1591796875 88.45502471923828 3722.283203125 88.45835876464844 4457.35693359375 88.47697448730469 5898.8837890625 88.4826889038086 11675.1611328125 88.50399780273438 15529.703125 88.51777648925781 9483.84375 88.52336120605469 8347.3408203125 88.53034973144531 9517.48828125 88.53897857666016 9313.8935546875 88.54722595214844 4889.1162109375 88.55268096923828 10002.5966796875 88.57930755615234 9084.0234375 88.58910369873047 6421.24658203125 88.59848022460938 7353.33544921875 88.60462951660156 6105.91064453125 88.6130599975586 7116.75390625 88.62837219238281 4483.64208984375 88.63166046142578 3472.09765625 88.63726043701172 4429.0478515625 88.6458969116211 4320.94189453125 88.65326690673828 4748.6337890625 88.67715454101562 4945.5625 88.96450805664062 5760.11181640625 99.04574584960938 958639.625 99.0561752319336 4166.1279296875 99.05858612060547 3881.75390625 99.06108856201172 3943.384521484375 108.73497009277344 4805.4033203125 123.56686401367188 6260.0458984375 123.60608673095703 11057.7158203125 123.62709045410156 6681.20263671875 123.6356201171875 7968.1181640625 123.65177154541016 5944.7890625 123.66007995605469 5939.455078125 123.66963195800781 7345.82763671875 123.6880874633789 7773.32763671875 123.69496154785156 6359.50146484375 123.73636627197266 7385.591796875 123.77147674560547 7105.10986328125 123.79068756103516 3922.891845703125 123.82054901123047 3221.3359375 124.01699829101562 3740.928466796875 127.12747955322266 3410.201171875 143.03565979003906 249082.984375 149.19845581054688 5448.0791015625 149.95367431640625 4844.00390625 161.71652221679688 4717.1328125 184.59228515625 4643.3505859375 184.6256866455078 9836.2724609375 184.63958740234375 13676.3828125 184.6516571044922 6586.4931640625 184.66973876953125 7926.9111328125 184.70343017578125 13608.072265625 184.7205047607422 7235.55615234375 184.7423095703125 7319.21435546875 184.7854461669922 13539.8837890625 184.85726928710938 12663.1103515625 184.8935089111328 4913.59765625 184.93112182617188 6121.677734375 184.95986938476562 4566.099609375 194.10702514648438 3880.022705078125 199.09812927246094 21733.982421875 201.1172332763672 7442.9716796875 203.4145050048828 3568.4951171875 205.0247039794922 3444.095703125 224.25575256347656 4284.06396484375 224.38458251953125 4034.0185546875 237.7476348876953 3791.6787109375 243.08926391601562 27757.00390625 271.3390808105469 8531.388671875 283.8626403808594 26778.455078125 290.2289733886719 4245.46533203125 292.6521301269531 4371.5537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676248 PEPMASS=309.06073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676248 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676248 SCANS=290 80.62097930908203 4218.18212890625 80.75419616699219 3717.904541015625 80.77523040771484 4906.2783203125 85.51197052001953 13926.8154296875 86.06317901611328 3817.9541015625 88.4578628540039 4354.09765625 88.46356201171875 6144.76708984375 88.47062683105469 8092.22802734375 88.48463439941406 9615.76953125 88.49537658691406 20112.947265625 88.50257873535156 6598.3076171875 88.50777435302734 9845.85546875 88.5137939453125 10499.5634765625 88.51960754394531 12936.2900390625 88.52306365966797 6325.98974609375 88.5282211303711 3417.883544921875 88.53946685791016 13797.1953125 88.55699920654297 7143.8173828125 88.56282806396484 9511.8505859375 88.58289337158203 10155.8212890625 88.59088897705078 5891.6572265625 88.59484100341797 4740.5595703125 88.60784149169922 9645.1376953125 88.6148910522461 7308.451171875 88.6194839477539 6148.64599609375 88.63154602050781 6642.30615234375 88.66421508789062 4480.611328125 88.70516967773438 4536.13623046875 99.0448226928711 5273.15966796875 102.79251098632812 4043.8837890625 108.58644104003906 3681.098876953125 110.73877716064453 3818.927734375 123.54847717285156 5492.3203125 123.56755065917969 4080.3876953125 123.57280731201172 3428.04931640625 123.59065246582031 11099.40234375 123.5973129272461 10127.453125 123.62039184570312 7470.294921875 123.63136291503906 9259.7666015625 123.64608001708984 7446.75341796875 123.65203857421875 7361.640625 123.66210174560547 8162.4111328125 123.68152618408203 4189.41650390625 123.69738006591797 5253.00634765625 123.7226791381836 6375.01611328125 123.73706817626953 4337.30712890625 123.76287841796875 3701.190185546875 123.77526092529297 4573.8642578125 131.68145751953125 3605.681640625 165.017578125 60108.3828125 168.68453979492188 4138.07666015625 183.01565551757812 27226.337890625 184.57667541503906 4921.88232421875 184.60079956054688 8985.3408203125 184.61659240722656 12882.5009765625 184.6553192138672 9633.7802734375 184.6827850341797 10811.998046875 184.71377563476562 8569.8447265625 184.73081970214844 5829.0537109375 184.7667694091797 9441.4130859375 184.7982635498047 7944.9521484375 184.842529296875 10012.0380859375 184.870361328125 5878.88232421875 184.91915893554688 5757.58154296875 184.9915313720703 5468.83740234375 192.4415283203125 4988.10888671875 192.4788055419922 4891.03857421875 200.17062377929688 9092.9453125 208.2538299560547 6254.84423828125 208.274658203125 3768.011962890625 221.0805206298828 161650.890625 239.07891845703125 9292.4033203125 250.7128143310547 4320.07763671875 252.94654846191406 4355.82568359375 263.5693664550781 6743.78955078125 265.0566711425781 27496.560546875 271.3993835449219 4143.09619140625 271.43304443359375 6845.88134765625 283.8641662597656 27008.623046875 284.0615539550781 3511.0966796875 305.2748718261719 6849.95703125 305.4614562988281 5619.0673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676249 PEPMASS=143.035568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676249 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676249 SCANS=293 51.76746368408203 6559.99267578125 51.77023696899414 6512.07080078125 51.77259063720703 7635.31005859375 51.77539825439453 5706.78515625 51.7783203125 14660.9951171875 51.78145217895508 18250.21875 51.7864875793457 5227.8603515625 51.79015350341797 32457.505859375 51.79259490966797 44034.27734375 51.794857025146484 12459.896484375 51.79719161987305 25692.38671875 51.79985809326172 17083.130859375 51.803199768066406 36959.06640625 51.80571365356445 14593.42578125 51.808006286621094 19028.095703125 51.811344146728516 22035.796875 51.81480407714844 38659.2109375 51.8182487487793 32982.4921875 51.82122039794922 12243.236328125 51.824893951416016 16263.0478515625 51.8296012878418 6865.47509765625 51.83028030395508 7110.9599609375 51.83351135253906 13706.0576171875 51.8347282409668 14353.30078125 51.837379455566406 20336.232421875 51.83995819091797 23564.8359375 51.84602355957031 14967.8662109375 51.84782028198242 14712.962890625 51.85105895996094 16622.84375 51.857139587402344 18715.490234375 51.862674713134766 11408.51171875 51.86433792114258 10531.283203125 51.868309020996094 17545.09765625 51.871673583984375 9360.90234375 51.87351608276367 9472.4892578125 51.879310607910156 13749.3818359375 51.882354736328125 5113.0810546875 51.886138916015625 10418.544921875 51.890140533447266 12765.5087890625 51.893070220947266 5095.28564453125 51.895565032958984 5012.4619140625 51.89726638793945 6211.978515625 51.90092086791992 9811.623046875 51.90835189819336 3654.80517578125 51.91011047363281 2922.3046875 51.912200927734375 6057.365234375 52.01695251464844 3364.63818359375 52.06431198120117 6530.71240234375 53.60580825805664 3635.235595703125 58.3697395324707 7323.19775390625 58.5529670715332 3463.975341796875 61.052947998046875 4851.9228515625 62.95292282104492 3766.9365234375 63.18803024291992 4855.2666015625 65.14833068847656 4223.44775390625 65.84869384765625 3175.31396484375 65.89385986328125 6194.39990234375 66.2459716796875 3552.97119140625 66.49278259277344 5264.21337890625 66.50315856933594 8542.0712890625 66.50698852539062 6577.20263671875 66.5184555053711 16961.6015625 66.52062225341797 20067.177734375 66.52615356445312 9033.6728515625 66.5334701538086 26004.734375 66.54197692871094 12250.6943359375 66.54579162597656 11580.1884765625 66.54743957519531 12614.2685546875 66.55252075195312 20513.90234375 66.55757141113281 14392.48828125 66.56350708007812 7351.35595703125 66.56975555419922 10160.0478515625 66.57234191894531 7334.09130859375 66.57933044433594 6806.224609375 66.58534240722656 15320.001953125 66.58926391601562 9153.583984375 66.60032653808594 7830.791015625 66.60688781738281 10326.6904296875 66.61428833007812 9015.244140625 66.62259674072266 7184.63037109375 66.62875366210938 6985.67041015625 66.63858795166016 6764.4677734375 66.64496612548828 6152.8603515625 66.6543197631836 4928.39111328125 66.6700439453125 4280.22998046875 66.67719268798828 4373.30517578125 67.16169738769531 4014.453125 67.4328842163086 3777.253173828125 70.96588897705078 8492.88671875 74.97339630126953 4779.62353515625 76.3600082397461 4317.5263671875 80.93611907958984 4647.08544921875 85.00255584716797 4193.59716796875 85.5196304321289 10279.3583984375 85.52461242675781 6399.1796875 88.55768585205078 13159.9189453125 88.57483673095703 16066.609375 88.58124542236328 17885.33984375 88.5882797241211 3852.19921875 88.59310150146484 14032.5439453125 88.60539245605469 8248.5205078125 88.61188507080078 8045.6962890625 88.620849609375 6988.57373046875 88.62984466552734 11755.32421875 88.654541015625 12402.1767578125 88.66295623779297 6622.12646484375 88.67906951904297 9074.7294921875 88.68754577636719 9555.861328125 88.6983871459961 5206.6884765625 88.71184539794922 5964.3876953125 88.73607635498047 5639.17919921875 88.74864959716797 3850.442626953125 99.04574584960938 723006.375 111.50514221191406 4537.93994140625 115.51683044433594 4008.1083984375 122.91543579101562 3662.177978515625 123.67509460449219 6456.6875 123.70242309570312 5635.97021484375 123.7139892578125 15153.529296875 123.73222351074219 10835.412109375 123.73968505859375 4734.9208984375 123.75301361083984 6917.06787109375 123.77224731445312 3385.4384765625 123.77912139892578 4563.00048828125 123.79354858398438 11084.5048828125 123.80923461914062 5765.427734375 123.8360595703125 9777.97265625 123.84678649902344 5022.67626953125 123.87649536132812 5899.02880859375 123.91738891601562 5056.373046875 130.8809814453125 4191.84814453125 143.03672790527344 4428.96630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676250 PEPMASS=287.078033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676250 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676250 SCANS=292 65.8926773071289 4335.35107421875 66.07451629638672 4279.04638671875 66.43909454345703 3345.6787109375 66.49039459228516 3413.825927734375 66.49424743652344 8951.2568359375 66.50608825683594 10094.0498046875 66.50969696044922 21451.259765625 66.51311492919922 10583.4775390625 66.51657104492188 6457.1005859375 66.5195083618164 8661.2392578125 66.52557373046875 24247.05078125 66.53180694580078 4986.98095703125 66.53397369384766 8169.109375 66.53765106201172 14034.7021484375 66.54479217529297 21120.9140625 66.55519104003906 19611.0625 66.56116485595703 7188.84716796875 66.56448364257812 6594.97119140625 66.57010650634766 10238.177734375 66.57678985595703 11762.443359375 66.58016204833984 7865.6220703125 66.58331298828125 11710.8681640625 66.59007263183594 10139.7041015625 66.59278106689453 6082.34912109375 66.59915161132812 13076.1201171875 66.60326385498047 8486.638671875 66.60528564453125 8031.4736328125 66.61491394042969 10190.27734375 66.62068939208984 7625.1396484375 66.63092041015625 8254.6884765625 66.63736724853516 4577.1806640625 66.64625549316406 5387.9326171875 66.6627197265625 5232.03955078125 70.96571350097656 8762.2314453125 76.96458435058594 3548.633544921875 78.85813903808594 3688.63525390625 83.5318603515625 4251.3837890625 85.5047607421875 5030.791015625 85.51243591308594 14213.3017578125 85.52506256103516 5135.251953125 88.53942108154297 7032.47705078125 88.5449447631836 10059.2685546875 88.55517578125 6577.51953125 88.56396484375 17858.892578125 88.56869506835938 13490.1201171875 88.5819091796875 9464.521484375 88.59246063232422 11907.271484375 88.60337829589844 8652.1103515625 88.60901641845703 13256.271484375 88.61756896972656 7756.14404296875 88.62853240966797 4727.55615234375 88.63231658935547 7567.0341796875 88.64287567138672 8738.234375 88.65275573730469 9767.626953125 88.66757202148438 7327.24560546875 88.677001953125 10370.02734375 88.68291473388672 4841.2177734375 88.68719482421875 4239.126953125 88.691162109375 4327.3505859375 88.70122528076172 8771.9775390625 88.72093200683594 3646.17724609375 88.72595977783203 5052.98046875 88.77445220947266 4426.6865234375 90.1330795288086 4391.71435546875 99.04574584960938 840934.625 100.94881439208984 3626.23046875 107.47370147705078 3282.779541015625 116.9541015625 3488.170654296875 123.65351867675781 5200.15283203125 123.69546508789062 12240.0751953125 123.71735382080078 8696.0146484375 123.72797393798828 9689.1630859375 123.73810577392578 5205.99462890625 123.74781799316406 5015.24853515625 123.75875091552734 6119.8564453125 123.77615356445312 7930.30859375 123.7933349609375 8261.8291015625 123.82466888427734 7430.04248046875 123.83284759521484 5157.236328125 123.8626708984375 3987.326904296875 125.98039245605469 4872.4453125 143.03567504882812 232131.90625 143.89576721191406 3788.22021484375 157.55516052246094 4840.2197265625 160.9878692626953 3836.762451171875 171.27639770507812 4239.33154296875 171.47532653808594 4405.70556640625 173.70484924316406 5724.99072265625 174.3994903564453 4102.80029296875 184.75192260742188 8528.7373046875 184.77224731445312 8570.625 184.801025390625 10116.91015625 184.82093811035156 8082.103515625 184.83700561523438 9243.4130859375 184.8559112548828 9862.9423828125 184.8757781982422 7641.35693359375 184.91770935058594 9780.4697265625 184.94979858398438 7260.56591796875 184.99000549316406 11217.90625 185.06886291503906 7598.599609375 192.47064208984375 5928.0361328125 199.09841918945312 18766.21875 200.1610870361328 7223.1484375 201.1126708984375 7021.677734375 208.2552947998047 8378.5439453125 216.35458374023438 3802.001220703125 217.17543029785156 3707.9794921875 224.3933868408203 3809.37255859375 224.43826293945312 3755.07177734375 224.6889190673828 4043.45263671875 243.08811950683594 21607.615234375 258.9897155761719 4279.4541015625 261.07318115234375 4982.04345703125 263.5697021484375 6575.18212890625 268.1485290527344 3554.451416015625 271.4122009277344 8032.9189453125 280.21026611328125 4973.265625 283.86322021484375 26364.931640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676251 PEPMASS=309.061218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676251 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676251 SCANS=301 83.73185729980469 3887.511962890625 85.50436401367188 5470.36376953125 85.51850128173828 16473.314453125 85.5320816040039 4910.18505859375 87.462158203125 4186.8916015625 88.54454040527344 5841.30078125 88.54983520507812 10729.609375 88.5557861328125 7287.03076171875 88.57308959960938 20169.84765625 88.5885009765625 10921.44921875 88.5962905883789 4948.0537109375 88.60405731201172 15719.5244140625 88.6196060180664 7006.48046875 88.62828826904297 7112.7080078125 88.6338119506836 8284.9072265625 88.63934326171875 8061.37109375 88.65282440185547 6208.21435546875 88.6580581665039 7240.73193359375 88.6632080078125 5820.89990234375 88.6722412109375 5832.4169921875 88.67745208740234 6480.83740234375 88.6867446899414 6503.0859375 88.69291687011719 5609.55322265625 88.6953125 6073.89599609375 88.7030258178711 3601.232666015625 88.70745086669922 6249.9130859375 88.71653747558594 7641.99755859375 88.74139404296875 5233.0400390625 88.95932006835938 5573.70166015625 89.60954284667969 3804.75146484375 94.66569519042969 3966.0966796875 99.04529571533203 3984.912353515625 105.78591918945312 3767.875 107.51444244384766 4631.35302734375 123.65911865234375 5853.70703125 123.69917297363281 11092.1123046875 123.72418975830078 8044.55908203125 123.7418441772461 11776.0078125 123.77438354492188 5229.34619140625 123.7878646850586 14026.033203125 123.82901000976562 5826.7001953125 123.84485626220703 7287.919921875 123.8847885131836 4432.9521484375 133.9996795654297 3653.87158203125 139.99850463867188 3502.325439453125 157.56021118164062 4603.84326171875 165.01768493652344 61750.9140625 173.71055603027344 7150.1171875 183.01553344726562 31688.48046875 184.75897216796875 5289.42333984375 184.7758331298828 8898.26171875 184.79412841796875 9470.765625 184.82012939453125 8808.412109375 184.8406219482422 10368.8505859375 184.87493896484375 6086.40283203125 184.89517211914062 9372.4873046875 184.9186553955078 11381.4921875 184.93858337402344 10216.8056640625 184.9554901123047 7142.9228515625 185.01234436035156 10219.6806640625 185.0285186767578 5663.541015625 185.0836181640625 7202.79345703125 185.0995330810547 3505.910888671875 185.15704345703125 4158.81005859375 192.47412109375 7317.380859375 200.1580047607422 7538.23876953125 201.11233520507812 10185.8232421875 208.26441955566406 5688.14453125 214.4554443359375 5304.80712890625 221.08033752441406 181311.046875 239.07888793945312 7944.22412109375 250.7912139892578 4725.15087890625 263.57769775390625 5429.38916015625 265.0568542480469 32010.369140625 271.41925048828125 10681.6943359375 283.70513916015625 3746.92138671875 283.86358642578125 26534.44921875 305.4285583496094 5742.1630859375 305.5526428222656 7149.8974609375 305.6468811035156 5107.4833984375 305.73406982421875 6276.6826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676252 PEPMASS=143.035553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676252 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676252 SCANS=296 51.74211502075195 4827.095703125 51.74453353881836 10532.591796875 51.74708938598633 7483.72119140625 51.74869918823242 10850.06640625 51.75141525268555 10820.65234375 51.754920959472656 18560.416015625 51.75762176513672 15392.490234375 51.75944137573242 15954.8916015625 51.76238250732422 23063.029296875 51.765567779541016 30568.005859375 51.767723083496094 32732.150390625 51.77101516723633 25877.673828125 51.77404022216797 7696.353515625 51.77836227416992 32851.9375 51.781612396240234 31471.59375 51.784297943115234 26905.126953125 51.787017822265625 44848.59375 51.79067611694336 25146.130859375 51.79388427734375 12178.5859375 51.7969970703125 12707.529296875 51.7989616394043 8842.8759765625 51.801109313964844 13477.333984375 51.80402755737305 8851.783203125 51.806427001953125 12383.5234375 51.80901336669922 24400.224609375 51.8121452331543 19974.015625 51.81965255737305 23475.857421875 51.82295608520508 8885.65234375 51.82537841796875 3407.614990234375 51.82868957519531 15447.1201171875 51.83052444458008 18807.9296875 51.83922576904297 13359.5986328125 51.84181594848633 15107.2861328125 51.847232818603516 10571.97265625 51.849937438964844 15527.6181640625 51.8525505065918 12089.7626953125 51.85489273071289 4369.490234375 51.85816192626953 9146.29296875 51.860843658447266 12232.6630859375 51.8635368347168 7426.06884765625 51.86893844604492 4852.6171875 51.871620178222656 9961.205078125 51.874446868896484 5339.89404296875 51.88005828857422 5786.2919921875 51.88236999511719 7728.73681640625 51.88969039916992 2983.9267578125 51.8934326171875 3866.03564453125 52.073829650878906 4571.28173828125 56.012062072753906 3880.751708984375 60.92272186279297 4133.26416015625 62.93656539916992 3849.343994140625 63.00255584716797 4386.53759765625 63.70501708984375 4718.4453125 65.2094497680664 3979.988037109375 65.89566040039062 5226.39794921875 66.45849609375 5401.2001953125 66.46458435058594 5064.44677734375 66.46861267089844 5649.29443359375 66.47356414794922 7849.27294921875 66.4801025390625 10036.1943359375 66.48483276367188 15483.029296875 66.48854064941406 17977.11328125 66.49231719970703 5236.85302734375 66.4967269897461 11382.0419921875 66.50435638427734 26269.546875 66.50910186767578 11632.990234375 66.51616668701172 28696.15234375 66.52031707763672 4746.9267578125 66.5230941772461 8907.685546875 66.529541015625 4590.4169921875 66.5334243774414 12627.8310546875 66.537109375 9954.1044921875 66.5406494140625 4710.24951171875 66.548095703125 20278.44921875 66.55298614501953 6202.2392578125 66.5641860961914 15927.1162109375 66.5728988647461 5316.755859375 66.57755279541016 7548.51611328125 66.57997131347656 10958.7431640625 66.58402252197266 3441.093505859375 66.58853912353516 7648.71484375 66.59242248535156 5203.62890625 66.59600067138672 8743.7724609375 66.60433197021484 4289.33447265625 66.6119613647461 4751.80419921875 66.62761688232422 4570.18701171875 66.63554382324219 4340.978515625 66.6400375366211 4999.396484375 70.96566009521484 9315.94140625 80.81541442871094 5893.32470703125 80.83515930175781 4833.9609375 80.85498809814453 4210.4111328125 81.72279357910156 3629.316650390625 85.50892639160156 14057.32421875 88.50552368164062 8834.9072265625 88.51256561279297 10831.279296875 88.52415466308594 7440.44091796875 88.52813720703125 4573.8232421875 88.53738403320312 19879.767578125 88.54986572265625 8599.25 88.55464172363281 18337.552734375 88.57074737548828 6385.53759765625 88.57661437988281 8137.72705078125 88.58090209960938 8931.9248046875 88.5867691040039 9661.51171875 88.5986557006836 5125.6240234375 88.60394287109375 11952.3583984375 88.61068725585938 6941.611328125 88.61669158935547 4578.1611328125 88.62842559814453 8416.5830078125 88.6353988647461 6891.3134765625 88.64164733886719 4173.732421875 88.65351104736328 7194.80224609375 88.66694641113281 5013.98779296875 88.6776351928711 4524.95654296875 88.70294189453125 6033.619140625 93.38490295410156 3579.32666015625 94.45843505859375 3818.170166015625 99.04573059082031 721156.5625 104.110595703125 3830.596923828125 108.15518188476562 4172.5400390625 108.51464080810547 4143.71044921875 123.60997772216797 7329.81494140625 123.65006256103516 12405.896484375 123.66995239257812 9685.66015625 123.69603729248047 3379.73876953125 123.71041870117188 10212.232421875 123.7188720703125 6517.966796875 123.73151397705078 6066.16357421875 123.76654052734375 8061.4189453125 123.80384826660156 5400.36083984375 123.81185150146484 4072.73486328125 123.84532165527344 4359.47119140625 148.60813903808594 3713.06689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676253 PEPMASS=287.078125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676253 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676253 SCANS=294 65.15147399902344 3952.85595703125 66.4594955444336 6059.40234375 66.46404266357422 5537.017578125 66.4722900390625 11649.63671875 66.47563171386719 16459.97265625 66.47959899902344 16201.5068359375 66.48309326171875 8249.47265625 66.48788452148438 19220.2578125 66.49247741699219 10725.44921875 66.49501037597656 10835.3486328125 66.49915313720703 10290.6474609375 66.50387573242188 13736.3310546875 66.51008605957031 19470.52734375 66.51676940917969 11084.708984375 66.521484375 8834.458984375 66.52325439453125 6599.1044921875 66.52873992919922 11749.5439453125 66.5328369140625 11184.19140625 66.53564453125 6836.13427734375 66.54102325439453 16395.37890625 66.55308532714844 6576.53564453125 66.55662536621094 14026.5869140625 66.56583404541016 8343.87890625 66.56963348388672 7320.5732421875 66.57154846191406 8154.556640625 66.57689666748047 7118.52392578125 66.58180236816406 9939.2001953125 66.58518981933594 6753.0947265625 66.59319305419922 3589.214111328125 66.59757232666016 6072.43701171875 66.61335754394531 4303.802734375 70.96561431884766 9192.126953125 84.9049072265625 3800.447265625 85.5096664428711 6102.21142578125 85.5157241821289 14365.05078125 85.5221176147461 5799.60595703125 88.4896240234375 3949.22265625 88.4941635131836 4007.693603515625 88.49932098388672 7881.1650390625 88.50465393066406 10486.2734375 88.51019287109375 5204.37109375 88.51518249511719 13975.6416015625 88.52277374267578 12590.189453125 88.529052734375 12453.142578125 88.5389175415039 11079.7880859375 88.5462875366211 11896.4599609375 88.55721282958984 5845.3818359375 88.56761932373047 5821.080078125 88.57332611083984 8768.8974609375 88.58084869384766 8254.5546875 88.58765411376953 5378.021484375 88.5937728881836 8429.6767578125 88.59748077392578 7675.779296875 88.61723327636719 9426.2392578125 88.6246337890625 11031.8466796875 88.64098358154297 7629.55419921875 88.64967346191406 6671.38330078125 88.6735610961914 7727.4296875 88.68124389648438 3995.807861328125 88.95718383789062 4795.41357421875 92.62352752685547 3771.656494140625 95.2930908203125 4555.86083984375 99.02621459960938 5925.587890625 99.04571533203125 1204501.75 99.05892944335938 7692.67529296875 104.88047790527344 3931.394287109375 113.79824829101562 3672.717041015625 123.62866973876953 5871.4404296875 123.63838958740234 10612.5224609375 123.64678955078125 6147.396484375 123.65853881835938 10681.53125 123.66848754882812 7436.97607421875 123.69757843017578 6586.55615234375 123.71207427978516 8733.5595703125 123.72457885742188 6003.2119140625 123.73571014404297 4555.74755859375 123.75374603271484 6600.341796875 123.78242492675781 6228.07470703125 123.79293823242188 6868.57861328125 123.83271789550781 4179.70703125 139.45437622070312 4443.16552734375 143.03561401367188 312017.53125 150.0756072998047 4126.15283203125 182.323486328125 4102.01611328125 184.5979766845703 4872.751953125 184.64500427246094 4854.00537109375 184.6761016845703 7392.64892578125 184.68923950195312 11700.0625 184.7165069580078 11783.8369140625 184.76882934570312 11888.6865234375 184.78216552734375 10261.6630859375 184.80641174316406 7654.2314453125 184.82821655273438 9544.7646484375 184.86456298828125 6665.10693359375 184.881591796875 5939.2763671875 184.90159606933594 7998.18017578125 192.43368530273438 8593.8525390625 194.09788513183594 3722.880126953125 199.09812927246094 27839.345703125 201.09933471679688 9397.30078125 214.40931701660156 5582.1171875 240.0242919921875 3565.8740234375 243.08827209472656 30760.140625 271.3585205078125 9908.3916015625 280.12127685546875 4422.822265625 282.0826110839844 4076.50634765625 282.8304748535156 4143.328125 283.86297607421875 25224.138671875 297.1484375 3784.08837890625 298.4339294433594 4523.037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676254 PEPMASS=309.061005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methylglutaconic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methylglutaconic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N PUBMED=1551553.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676254 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676254 SCANS=302 80.67028045654297 4519.0634765625 80.68653106689453 3529.018798828125 80.79840850830078 4537.17138671875 85.51365661621094 13674.396484375 85.9736099243164 4053.304931640625 88.48246002197266 8077.35498046875 88.48809814453125 6663.25732421875 88.49937438964844 5157.18505859375 88.5070571899414 14190.716796875 88.51092529296875 13487.037109375 88.51839447021484 6899.5048828125 88.52455139160156 8415.93359375 88.53367614746094 5528.71484375 88.5387191772461 6164.15576171875 88.54423522949219 14555.5517578125 88.54956817626953 12918.3369140625 88.56473541259766 11546.5068359375 88.56993865966797 7208.2939453125 88.57785034179688 10323.9736328125 88.58458709716797 8030.642578125 88.58912658691406 7305.89697265625 88.60855102539062 7704.95166015625 88.62537384033203 5280.7783203125 88.6326904296875 9632.3701171875 88.65648651123047 8282.3505859375 88.68050384521484 6494.50634765625 88.70475006103516 4041.383544921875 99.04521179199219 5934.931640625 109.45611572265625 3473.579833984375 123.58319091796875 4587.79052734375 123.60091400146484 4702.68359375 123.61257934570312 11302.9267578125 123.6385726928711 6989.841796875 123.65082550048828 7558.74365234375 123.65741729736328 10084.828125 123.66656494140625 7942.67724609375 123.69952392578125 15236.3447265625 123.73950958251953 4392.1982421875 123.76016998291016 7204.18017578125 123.77062225341797 6801.6533203125 123.81105041503906 6482.3623046875 157.5656280517578 3955.634765625 165.0175323486328 40116.72265625 183.01564025878906 33418.66015625 184.6277618408203 8919.890625 184.6483154296875 9329.4208984375 184.6629180908203 6074.36376953125 184.69918823242188 8810.9228515625 184.7091064453125 8015.814453125 184.7619171142578 9967.669921875 184.7896728515625 12372.912109375 184.84652709960938 6537.3515625 184.8837127685547 6631.64501953125 184.90101623535156 6331.01025390625 184.9753875732422 6340.12060546875 185.10462951660156 3789.329345703125 185.99923706054688 3669.81298828125 192.47735595703125 7381.05712890625 200.155517578125 6086.20556640625 201.099365234375 7034.1787109375 209.12899780273438 3769.5390625 221.0802001953125 116596.078125 228.55120849609375 4168.12158203125 250.74114990234375 4224.24072265625 263.57354736328125 8879.4921875 265.0565490722656 24793.76171875 271.3618469238281 4638.1416015625 271.4199523925781 8686.7822265625 283.8629455566406 27366.404296875 305.1747741699219 4984.25927734375 305.33856201171875 3758.42919921875 305.3614196777344 5357.693359375 305.4429931640625 3855.95068359375 305.51861572265625 5593.80810546875 317.495849609375 3643.766845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676255 PEPMASS=149.060379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676255 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676255 SCANS=1238 54.72014617919922 4299.115234375 54.721839904785156 3744.0048828125 54.733924865722656 8031.025390625 54.73687744140625 8568.9775390625 54.74309158325195 7417.576171875 54.74650573730469 16909.7109375 54.754554748535156 15632.765625 54.75852584838867 27482.94921875 54.761085510253906 14946.986328125 54.765846252441406 34761.6796875 54.772239685058594 8647.064453125 54.774757385253906 11914.6689453125 54.77729797363281 13942.9443359375 54.779258728027344 6636.97216796875 54.785125732421875 24595.53515625 54.788265228271484 14590.93359375 54.79041290283203 15877.9716796875 54.793540954589844 13519.19921875 54.79814910888672 6432.6474609375 54.80178451538086 6897.05615234375 54.80524826049805 14131.3564453125 54.80815505981445 16422.888671875 54.813968658447266 6656.33984375 54.816810607910156 11205.732421875 54.8203239440918 11383.36328125 54.824241638183594 8476.1025390625 54.82823944091797 7934.4091796875 54.830596923828125 6610.84326171875 54.83610916137695 8919.58203125 54.83969497680664 9091.982421875 54.844627380371094 6396.9677734375 54.84792709350586 4784.49267578125 54.85391616821289 7223.390625 54.86009216308594 5804.94775390625 54.871498107910156 5558.197265625 57.48180389404297 3870.935791015625 62.28653335571289 3958.8955078125 66.72711944580078 3450.6611328125 67.57759857177734 3461.47705078125 70.31416320800781 4760.50341796875 70.31819152832031 6514.21875 70.32302856445312 8493.7431640625 70.32691192626953 6948.9697265625 70.33116912841797 14571.5478515625 70.33616638183594 16214.3193359375 70.34217071533203 14029.8095703125 70.35342407226562 9809.72265625 70.35934448242188 12058.626953125 70.36518859863281 10316.900390625 70.36742401123047 9110.2705078125 70.37521362304688 7516.46923828125 70.3803482055664 13157.0205078125 70.38505554199219 8485.1279296875 70.39425659179688 6346.314453125 70.3985595703125 8599.8662109375 70.40274810791016 8227.1904296875 70.4162826538086 7581.79052734375 70.4204330444336 6464.927734375 70.48995208740234 3782.568603515625 75.11295318603516 3789.931396484375 82.71743774414062 3734.173583984375 85.30840301513672 15382.3896484375 86.45682525634766 3701.65185546875 88.5245361328125 4808.46044921875 90.05630493164062 3875.197998046875 93.63240814208984 9512.8388671875 93.63842010498047 10962.4794921875 93.64645385742188 4698.81005859375 93.64991760253906 4132.29296875 93.66271209716797 9111.275390625 93.67318725585938 9042.8564453125 93.68318939208984 7835.86865234375 93.6894302368164 6366.85888671875 93.7012939453125 5291.57373046875 93.70639038085938 6530.0947265625 93.71162414550781 4146.1884765625 93.7262191772461 4707.98046875 93.73320007324219 6609.6279296875 93.75968170166016 6147.65478515625 93.78655242919922 5762.3486328125 93.79692840576172 4813.18310546875 98.85601806640625 3532.521484375 103.48877716064453 3906.85595703125 111.1509780883789 4396.74853515625 130.75888061523438 5564.60546875 130.77578735351562 8395.5322265625 130.80081176757812 4328.25537109375 130.81796264648438 7964.51416015625 130.830810546875 7307.97705078125 130.85101318359375 8313.6416015625 130.87428283691406 4184.4013671875 130.89199829101562 7097.0458984375 130.90420532226562 5180.759765625 130.9326629638672 6042.509765625 140.3549041748047 4038.787353515625 157.4922332763672 3830.97265625 167.05606079101562 5020.44287109375 173.37303161621094 4581.6796875 177.55653381347656 4546.8779296875 178.1389617919922 3826.5546875 185.1343231201172 3758.8427734375 187.5919189453125 3901.325927734375 192.1026611328125 8202.181640625 192.5359649658203 5126.2666015625 195.30215454101562 4248.91796875 195.3335418701172 9737.9912109375 195.37718200683594 3917.0517578125 195.38763427734375 6952.98876953125 195.41644287109375 13809.6201171875 195.47021484375 8273.6044921875 195.5015869140625 7381.05224609375 195.51913452148438 6836.455078125 195.54490661621094 10641.9794921875 195.62017822265625 4802.68798828125 195.70326232910156 5195.83056640625 200.0210723876953 8932.2646484375 206.240478515625 5735.20166015625 213.8280792236328 4358.15234375 225.31419372558594 4948.7939453125 238.43203735351562 3531.840576171875 247.45449829101562 4290.2353515625 261.02423095703125 8799.0927734375 270.8933410644531 10999.5244140625 279.00677490234375 5554.626953125 279.1771240234375 5047.37744140625 279.4147644042969 3661.48828125 283.86376953125 15337.7822265625 299.7155456542969 4085.836181640625 303.3226623535156 3881.660888671875 323.02789306640625 8879.419921875 323.1302795410156 6050.50341796875 323.244873046875 5837.40673828125 340.92938232421875 7835.0302734375 341.2339172363281 26047.1328125 353.8192443847656 13122.6572265625 379.9432373046875 3773.34033203125 404.554443359375 4155.0302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676256 PEPMASS=299.128479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676256 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676256 SCANS=1128 70.30165100097656 8155.40478515625 70.30623626708984 11986.7490234375 70.32344818115234 19239.677734375 70.33234405517578 17265.04296875 70.33635711669922 5521.87646484375 70.34383392333984 7462.4541015625 70.3497085571289 8843.8212890625 70.35647583007812 12962.6611328125 70.36104583740234 4429.525390625 70.3667984008789 8748.78515625 70.3757095336914 6082.0078125 70.38788604736328 9098.3193359375 70.39422607421875 7012.8212890625 70.4019546508789 7169.76318359375 70.4081802368164 5193.62353515625 70.42201232910156 7357.67626953125 70.42908477783203 4264.625 70.67642974853516 4579.10888671875 79.98812103271484 4923.953125 80.3741683959961 3405.239013671875 84.36241912841797 4488.69677734375 84.44214630126953 4340.7099609375 85.27993774414062 7586.50830078125 85.2841567993164 7366.8134765625 85.28800201416016 5073.04736328125 85.29305267333984 6485.83935546875 88.52391052246094 4840.20654296875 89.52383422851562 3653.67919921875 93.58588409423828 5733.16796875 93.59293365478516 5680.1875 93.59886932373047 4664.43603515625 93.619873046875 13870.314453125 93.62824249267578 7709.97216796875 93.6336669921875 8250.064453125 93.64611053466797 6016.68359375 93.65540313720703 7365.669921875 93.66017150878906 7475.66064453125 93.66879272460938 8846.8037109375 93.71663665771484 7768.59814453125 93.729248046875 4655.353515625 93.74360656738281 6043.53271484375 93.7555160522461 4216.55712890625 93.77104187011719 5218.1123046875 95.16936492919922 3645.80908203125 97.52252960205078 3550.060302734375 98.02640533447266 3538.08642578125 104.7254867553711 3611.846923828125 107.91426849365234 3714.443115234375 110.99147033691406 5631.958984375 130.74761962890625 6406.41259765625 130.75917053222656 8609.3271484375 130.7785186767578 5940.853515625 130.7896728515625 5653.0283203125 130.80418395996094 7879.3837890625 130.8125457763672 8487.1162109375 130.84725952148438 4485.00439453125 130.86431884765625 7361.93701171875 130.90953063964844 7193.072265625 141.61729431152344 3770.59033203125 149.06072998046875 47811.6953125 149.36964416503906 3932.483154296875 158.28309631347656 3957.484375 167.05824279785156 7653.92333984375 170.1778564453125 3977.305908203125 192.18663024902344 6991.2060546875 192.20924377441406 5432.24755859375 195.28810119628906 5712.19580078125 195.30810546875 9908.2333984375 195.34945678710938 6640.365234375 195.38455200195312 11730.2412109375 195.4407958984375 6469.83251953125 195.453125 6615.97802734375 195.47686767578125 9267.2490234375 195.5576629638672 9010.5029296875 195.5831756591797 5780.359375 196.0712127685547 3636.763427734375 199.17868041992188 6193.1904296875 200.0208282470703 10391.7216796875 206.23924255371094 3470.68505859375 217.07852172851562 4371.49951171875 250.77247619628906 4817.9228515625 258.0362548828125 4341.26123046875 261.02789306640625 5070.498046875 271.0101013183594 8732.3681640625 271.0316467285156 5181.66943359375 281.54644775390625 3796.64599609375 283.8637390136719 13536.556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676257 PEPMASS=149.060715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676257 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676257 SCANS=1135 54.65835952758789 5226.10595703125 54.67066955566406 10150.7890625 54.68042755126953 19452.58203125 54.68279266357422 19683.4296875 54.68720626831055 9764.4609375 54.692195892333984 29206.826171875 54.6968994140625 7064.87744140625 54.70021057128906 12578.6962890625 54.701560974121094 13729.091796875 54.70432662963867 22659.005859375 54.7075080871582 25296.31640625 54.7147216796875 15165.18359375 54.7171516418457 13070.2265625 54.7213249206543 11965.1748046875 54.72489547729492 8815.9814453125 54.72808837890625 15202.1025390625 54.7315559387207 16481.21875 54.73384094238281 17793.099609375 54.737945556640625 13012.2470703125 54.74006652832031 10070.5419921875 54.743167877197266 13034.103515625 54.74586868286133 14674.8076171875 54.74988555908203 9889.3603515625 54.753639221191406 11577.3583984375 54.758155822753906 5358.94921875 54.761940002441406 11681.615234375 54.765254974365234 13054.087890625 54.7708854675293 7201.78125 54.773555755615234 6143.740234375 54.77716827392578 11711.869140625 54.782623291015625 6112.19384765625 54.78891372680664 11071.5498046875 54.800533294677734 8652.23828125 54.80561828613281 5349.1005859375 54.83769989013672 3894.009033203125 57.30729675292969 4310.8046875 60.4393424987793 3633.452880859375 65.01787567138672 3340.548095703125 65.67256927490234 4162.2080078125 67.35359191894531 3503.12353515625 70.21598815917969 5879.361328125 70.2303695678711 9333.7900390625 70.23407745361328 12886.50390625 70.24127197265625 6197.11376953125 70.24717712402344 15065.6962890625 70.25142669677734 9607.826171875 70.25880432128906 12888.76171875 70.26412200927734 10500.8359375 70.2669906616211 14112.703125 70.27642059326172 7888.6337890625 70.28274536132812 11230.0439453125 70.29169464111328 5587.66650390625 70.29570007324219 9769.779296875 70.30177307128906 16578.3203125 70.30667114257812 6979.99755859375 70.31266021728516 6393.44482421875 70.31924438476562 7506.22412109375 70.3248062133789 5196.84814453125 70.33189392089844 7478.47900390625 70.34867095947266 5892.990234375 70.35114288330078 4517.763671875 70.36587524414062 5140.0849609375 70.36731719970703 4977.88720703125 70.38261413574219 4601.67626953125 70.38497161865234 3227.421875 70.96589660644531 5064.80029296875 71.47718811035156 4011.485595703125 85.31803894042969 14470.7861328125 88.53267669677734 5790.5 91.01822662353516 5151.220703125 93.49519348144531 4881.7353515625 93.50132751464844 6872.3291015625 93.51090240478516 4608.1708984375 93.521484375 10976.439453125 93.5285873413086 8142.7880859375 93.53812408447266 6818.6083984375 93.54348754882812 7566.505859375 93.55247497558594 8059.97265625 93.56523895263672 6165.65087890625 93.57714080810547 6014.2890625 93.59139251708984 9925.64453125 93.60360717773438 9671.296875 93.62773895263672 6963.11083984375 93.62963104248047 6877.09521484375 93.69304656982422 4409.09423828125 93.69966125488281 4621.2509765625 94.23336029052734 4559.12744140625 100.80532836914062 3974.247314453125 105.07102966308594 115060.3125 106.46001434326172 3995.911865234375 112.8686294555664 4139.93359375 130.60865783691406 8530.7939453125 130.62033081054688 9605.458984375 130.65101623535156 7516.6708984375 130.70346069335938 11386.3798828125 130.72512817382812 5842.48095703125 130.751708984375 6211.9599609375 130.76028442382812 4133.77197265625 130.8437042236328 4322.3662109375 131.12164306640625 3696.964111328125 134.07131958007812 4091.02099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676258 PEPMASS=299.12851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676258 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676258 SCANS=1138 70.23335266113281 4624.26171875 70.24486541748047 7922.1708984375 70.24816131591797 13439.4638671875 70.25083923339844 11252.0791015625 70.25687408447266 5676.7041015625 70.26161193847656 14066.337890625 70.26525115966797 15030.390625 70.26866149902344 9478.3896484375 70.27306365966797 11161.09765625 70.27865600585938 18240.572265625 70.2833480834961 7904.1806640625 70.29762268066406 8992.240234375 70.30319213867188 4855.03662109375 70.31761932373047 17779.921875 70.32245635986328 7497.00048828125 70.32988739013672 7342.08447265625 70.3346939086914 9823.53125 70.3447036743164 3531.611328125 70.34822082519531 4801.7978515625 70.34947204589844 4796.73046875 70.3582992553711 4850.1435546875 70.37255859375 4818.32080078125 70.37979888916016 5466.1494140625 70.392822265625 4353.7119140625 74.33998107910156 4025.546875 85.30805206298828 4537.869140625 85.3156967163086 11022.0361328125 85.3304672241211 4349.94140625 93.51395416259766 5651.77685546875 93.51939392089844 8305.5966796875 93.5407485961914 9110.833984375 93.54598999023438 12467.4462890625 93.55023193359375 7335.1611328125 93.56536102294922 9101.1787109375 93.56978607177734 4407.8544921875 93.58282470703125 5507.86181640625 93.59805297851562 6729.46826171875 93.62139892578125 13013.505859375 93.64423370361328 4758.94580078125 93.65032958984375 5130.56884765625 93.66964721679688 4351.125 93.67864227294922 5531.70947265625 93.69477081298828 5523.8134765625 93.70578002929688 4783.43310546875 94.6534194946289 4205.7509765625 120.42996978759766 5311.38427734375 123.08235931396484 3997.256591796875 130.60853576660156 4834.87548828125 130.6398468017578 5454.603515625 130.65097045898438 9686.8974609375 130.695068359375 5224.666015625 130.7110137939453 5824.9755859375 130.732666015625 9284.4326171875 130.74513244628906 5278.0712890625 130.75453186035156 5978.90478515625 130.79222106933594 4828.869140625 131.12705993652344 4515.306640625 138.0734405517578 4581.1640625 149.06097412109375 36851.63671875 172.4317626953125 3920.048828125 178.18666076660156 4155.3876953125 186.73631286621094 3696.555908203125 188.92440795898438 3810.586181640625 192.15060424804688 4617.3330078125 195.14358520507812 8751.3935546875 195.15972900390625 11926.20703125 195.18719482421875 6561.6904296875 195.20094299316406 6948.62255859375 195.238525390625 8380.935546875 195.26487731933594 6003.265625 195.28350830078125 9910.056640625 195.318603515625 9886.232421875 195.384765625 9705.12890625 195.46417236328125 5960.8271484375 195.54104614257812 6284.5224609375 199.14474487304688 4287.5458984375 200.0443878173828 7659.525390625 206.2586212158203 6256.3515625 240.95486450195312 4580.97021484375 270.9654541015625 10717.22265625 283.86199951171875 20184.654296875 284.0611877441406 4691.259765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676259 PEPMASS=149.060699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676259 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676259 SCANS=1136 54.601104736328125 15871.4912109375 54.60386276245117 10364.9443359375 54.60982131958008 14550.91796875 54.61309814453125 24908.20703125 54.61555862426758 24695.841796875 54.62168884277344 8197.4853515625 54.625301361083984 6696.66015625 54.62728500366211 7155.26318359375 54.63125991821289 23249.185546875 54.635318756103516 28624.77734375 54.64056396484375 12481.4873046875 54.64307403564453 24085.54296875 54.64628219604492 12423.1796875 54.648529052734375 11717.248046875 54.65238952636719 18697.537109375 54.6569709777832 6899.75048828125 54.65983581542969 12608.2646484375 54.66342544555664 23372.689453125 54.6683235168457 6665.14404296875 54.671417236328125 10028.15625 54.675453186035156 15447.1044921875 54.68415832519531 6918.44677734375 54.688751220703125 10659.7236328125 54.69356155395508 7862.12841796875 54.700801849365234 10815.076171875 54.7051887512207 6322.80517578125 54.7075309753418 8024.78857421875 54.71259307861328 11008.1552734375 54.724388122558594 8081.478515625 54.73583984375 6904.51708984375 57.74079132080078 4101.3212890625 57.82038116455078 5065.4443359375 63.1900520324707 4210.88330078125 65.27415466308594 4901.43994140625 65.67683410644531 3789.119384765625 70.12923431396484 5679.2099609375 70.13363647460938 4411.81201171875 70.14593505859375 18360.36328125 70.15896606445312 7489.3583984375 70.16354370117188 10556.05078125 70.16951751708984 10745.0771484375 70.17784118652344 18091.97265625 70.18172454833984 9406.75 70.18590545654297 13554.1826171875 70.19898986816406 11764.494140625 70.2064437866211 13301.9638671875 70.21147918701172 8147.71435546875 70.21701049804688 10064.0439453125 70.22251892089844 4477.56494140625 70.2375717163086 8305.45703125 70.24166107177734 6104.232421875 70.24420928955078 3874.42333984375 70.2543716430664 5626.06103515625 70.279296875 4581.57958984375 70.29266357421875 4352.42138671875 70.29617309570312 5417.3447265625 70.32640075683594 4631.7255859375 78.45658111572266 3749.970458984375 85.30438232421875 7590.6943359375 88.71756744384766 3987.976806640625 88.92139434814453 5052.19140625 93.38066101074219 8855.0546875 93.38645935058594 9945.2802734375 93.39411926269531 5496.59326171875 93.40707397460938 7473.59033203125 93.41199493408203 8421.869140625 93.42304229736328 6731.76318359375 93.43009948730469 11764.0927734375 93.44947814941406 11175.17578125 93.4564208984375 5471.0146484375 93.46302032470703 7200.27880859375 93.47364044189453 10922.896484375 93.4846420288086 6472.66748046875 93.49842071533203 6535.02685546875 93.5213394165039 8548.3359375 93.54107666015625 4849.62744140625 93.5473861694336 5723.7041015625 94.30813598632812 3992.295654296875 105.07108306884766 92919.6953125 114.15213775634766 4627.3271484375 115.10655212402344 4117.75048828125 122.2262954711914 3644.19873046875 130.10543823242188 4642.14306640625 130.41978454589844 7828.97021484375 130.46153259277344 5972.65380859375 130.46817016601562 6814.81396484375 130.4895477294922 5524.99755859375 130.52149963378906 13582.9560546875 130.58737182617188 4929.359375 130.59750366210938 5681.728515625 134.20306396484375 4239.68310546875 138.0891571044922 5153.4794921875 138.9525146484375 3907.541748046875 141.34298706054688 4005.38037109375 157.2896270751953 5610.70458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676260 PEPMASS=299.12851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_phenyl_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676260 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676260 SCANS=1140 70.12841033935547 3356.999267578125 70.13179779052734 5573.80908203125 70.13605499267578 11665.673828125 70.14012145996094 9148.1787109375 70.14952087402344 13175.271484375 70.15286254882812 15025.4072265625 70.15667724609375 12758.8544921875 70.16165924072266 10622.0693359375 70.16637420654297 11842.52734375 70.17460632324219 12295.7138671875 70.17959594726562 10530.1025390625 70.1866455078125 12246.19140625 70.193115234375 5698.3603515625 70.19778442382812 7715.34814453125 70.2085952758789 13760.962890625 70.22522735595703 10344.244140625 70.23442077636719 5590.78955078125 70.24151611328125 5513.33544921875 70.24857330322266 4231.7646484375 70.25214385986328 8427.556640625 70.30029296875 3594.57373046875 70.56975555419922 3830.7314453125 75.48855590820312 4265.80029296875 85.31360626220703 11135.7822265625 85.32609558105469 4336.84033203125 93.3909912109375 6948.599609375 93.3969497680664 9929.0703125 93.4049072265625 11678.69140625 93.41475677490234 6469.27978515625 93.42632293701172 10818.6376953125 93.43292999267578 5714.029296875 93.4499282836914 9048.560546875 93.46153259277344 5157.95751953125 93.46808624267578 3655.96630859375 93.47737121582031 10117.33203125 93.50110626220703 4298.2099609375 93.50729370117188 9172.0341796875 93.53389739990234 5752.119140625 93.56043243408203 4695.97607421875 93.58617401123047 5598.39208984375 95.13179016113281 3419.26611328125 96.63359069824219 4026.477783203125 130.43374633789062 5639.49365234375 130.4464569091797 7812.76123046875 130.4552764892578 4349.53369140625 130.47471618652344 8433.638671875 130.52462768554688 7891.1767578125 130.54266357421875 5175.33251953125 130.57302856445312 7648.9013671875 130.61822509765625 4633.71923828125 149.06080627441406 53564.94921875 158.0316162109375 3639.138916015625 165.66555786132812 3733.23974609375 171.9525146484375 4401.44384765625 186.21043395996094 3682.1904296875 192.1114959716797 7492.5458984375 194.840576171875 6460.57568359375 194.85687255859375 12679.958984375 194.8931884765625 10779.5849609375 194.93995666503906 6798.123046875 194.9717559814453 11275.03125 194.9925994873047 6400.681640625 195.0156707763672 9033.9072265625 195.07464599609375 9277.876953125 195.0937042236328 5344.68359375 195.11297607421875 4482.07177734375 195.15647888183594 3873.324462890625 200.07601928710938 9215.857421875 206.2382049560547 4769.98046875 206.2797088623047 9254.7451171875 242.72381591796875 4085.6240234375 250.5552978515625 5724.470703125 261.0695495605469 6461.07080078125 270.89678955078125 7571.86962890625 270.9361267089844 4441.85595703125 278.80035400390625 4283.1220703125 283.8615417480469 17403.19921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676261 PEPMASS=237.076553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676261 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676261 SCANS=1083 56.40288543701172 6827.27587890625 56.4063835144043 8786.818359375 56.409385681152344 6831.865234375 56.41184997558594 6975.8876953125 56.41944885253906 21037.65625 56.422943115234375 23060.662109375 56.42658996582031 5418.06005859375 56.429927825927734 15487.7021484375 56.4349479675293 11507.126953125 56.43846130371094 12340.5029296875 56.441951751708984 19439.818359375 56.44561767578125 21539.8828125 56.44997024536133 16454.580078125 56.4553337097168 15221.6748046875 56.457664489746094 18688.994140625 56.46042251586914 6706.919921875 56.46323776245117 17142.65625 56.467037200927734 9679.9248046875 56.47096633911133 8785.9775390625 56.47438049316406 6280.70849609375 56.47712326049805 13042.705078125 56.48335266113281 8292.2998046875 56.48870086669922 11894.6279296875 56.49485778808594 7969.68359375 56.49776840209961 6775.197265625 56.50067138671875 10368.6728515625 56.503170013427734 9928.0439453125 56.511024475097656 3820.733154296875 56.51302719116211 7727.6015625 56.5157356262207 8351.37109375 56.53773498535156 4711.7763671875 63.751583099365234 5121.21826171875 67.81424713134766 4543.5029296875 72.448486328125 4962.01953125 72.45275115966797 7400.7333984375 72.46068572998047 8220.6630859375 72.46806335449219 12678.5830078125 72.47350311279297 9534.3583984375 72.48526000976562 11425.494140625 72.49063873291016 6782.51708984375 72.49481201171875 10269.8017578125 72.50303649902344 15505.15625 72.50933837890625 8185.279296875 72.51371002197266 11792.3037109375 72.51809692382812 10134.876953125 72.52763366699219 9407.2841796875 72.5330581665039 8463.9736328125 72.53752899169922 9196.15625 72.54572296142578 10825.0380859375 72.54889678955078 5487.34228515625 72.55782318115234 7345.2705078125 72.5628662109375 7325.90380859375 72.56643676757812 8407.04296875 72.57557678222656 7277.80712890625 72.58045196533203 5296.234375 72.59799194335938 4489.7255859375 72.60194396972656 4527.70703125 72.61161041259766 5014.287109375 76.76272583007812 3413.9853515625 85.16488647460938 14095.3291015625 85.17015075683594 5462.13232421875 86.46155548095703 4156.470703125 87.36673736572266 4390.13623046875 87.54458618164062 4197.3232421875 95.05367279052734 3825.3056640625 96.47360229492188 8180.6416015625 96.47920989990234 8048.77099609375 96.49816131591797 7354.0791015625 96.50711059570312 12290.7685546875 96.51482391357422 6335.4140625 96.52825927734375 12999.35546875 96.53596496582031 6970.41748046875 96.54292297363281 8805.5966796875 96.59070587158203 3880.739013671875 96.59619140625 4512.68115234375 96.60125732421875 3665.117919921875 96.61161804199219 5695.33642578125 96.61796569824219 5719.72216796875 98.95121765136719 3704.55126953125 103.05553436279297 105930.765625 105.07076263427734 5387.32080078125 109.5198974609375 4240.7060546875 115.05619049072266 12000.0869140625 116.58842468261719 3826.524658203125 125.84561920166016 3957.3916015625 129.45578002929688 4245.908203125 131.05030822753906 38870.77734375 133.06602478027344 57668.08984375 134.74099731445312 5384.68603515625 134.7555694580078 6549.38720703125 134.78695678710938 9633.41015625 134.80494689941406 4851.5087890625 134.81834411621094 6709.64794921875 134.8446044921875 6588.33935546875 134.85128784179688 3824.584716796875 134.8662872314453 4981.56298828125 134.89784240722656 5321.34521484375 134.91018676757812 6168.46923828125 134.9193115234375 5986.29248046875 134.9429473876953 5148.73291015625 166.7624053955078 5109.158203125 177.53338623046875 3847.288818359375 186.44325256347656 4323.76171875 187.3402099609375 4245.853515625 187.34971618652344 3386.383056640625 192.34298706054688 5494.9267578125 192.3675537109375 4611.15185546875 198.69345092773438 6717.8125 199.47312927246094 8954.46484375 201.2505645751953 4575.47998046875 201.2762908935547 8238.6220703125 201.3415985107422 7990.1904296875 201.37013244628906 6000.20556640625 201.3897705078125 8168.544921875 201.41659545898438 6698.4169921875 201.44964599609375 9376.576171875 201.53555297851562 6422.04150390625 201.61961364746094 3964.4462890625 205.88059997558594 7280.5263671875 228.86636352539062 4479.33349609375 239.64878845214844 3903.5595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676262 PEPMASS=475.16037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676262 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676262 SCANS=1114 126.66068267822266 4199.5673828125 131.26171875 5195.5673828125 133.1103057861328 4953.18798828125 134.76353454589844 3761.067626953125 134.78358459472656 11651.1845703125 134.8096466064453 5391.8544921875 134.82911682128906 8682.4140625 134.8647003173828 5393.736328125 134.8773651123047 7051.90576171875 134.90914916992188 8039.69482421875 146.58917236328125 3908.622314453125 157.35165405273438 3978.85986328125 157.45578002929688 4783.63916015625 157.54969787597656 4688.30712890625 166.77001953125 5408.62158203125 192.3480682373047 6809.095703125 198.7002410888672 6387.0322265625 199.4756317138672 9794.4462890625 201.30064392089844 4223.13037109375 201.32749938964844 9822.421875 201.36471557617188 6105.76806640625 201.39256286621094 5908.638671875 201.40748596191406 8858.30859375 201.45359802246094 7180.029296875 201.47048950195312 6893.28662109375 201.49635314941406 7255.03759765625 201.534423828125 8110.36767578125 201.5526580810547 5291.4873046875 201.63546752929688 5889.69287109375 205.8857879638672 5789.79248046875 211.4928741455078 4003.432861328125 217.4020233154297 3995.086669921875 237.0764617919922 787348.875 239.0948486328125 4421.48974609375 256.14947509765625 4851.87939453125 260.5753173828125 8437.5263671875 271.2424621582031 10730.7548828125 278.7878112792969 3511.396484375 279.5640563964844 4541.44384765625 280.7611389160156 4336.9208984375 281.11822509765625 4539.08056640625 283.8605651855469 12245.208984375 330.4615478515625 4332.41357421875 332.7821350097656 4705.7783203125 332.9262390136719 4975.6220703125 340.34222412109375 8745.4521484375 340.67926025390625 27172.873046875 354.2760009765625 11467.21484375 386.7355651855469 4401.939453125 404.1949157714844 4134.376953125 407.58929443359375 5009.03271484375 431.1717529296875 6322.7041015625 482.2073669433594 9991.677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676263 PEPMASS=237.078232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676263 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676263 SCANS=1857 56.413509368896484 9346.818359375 56.41620635986328 7768.4375 56.41925048828125 21243.314453125 56.4208984375 16375.275390625 56.42348861694336 6784.1201171875 56.42604446411133 17716.08203125 56.43086242675781 17626.220703125 56.43418884277344 17902.17578125 56.43981170654297 16761.2421875 56.44548416137695 16181.021484375 56.45302200317383 16301.1123046875 56.4558219909668 16981.8046875 56.45931625366211 7981.0234375 56.46378707885742 12915.3076171875 56.46681594848633 17962.27734375 56.471282958984375 22463.96875 56.47901153564453 10947.9921875 56.48448944091797 5124.79638671875 56.48982238769531 8778.966796875 56.493499755859375 14036.224609375 56.49718475341797 8521.0849609375 56.5020751953125 7401.45458984375 56.50581359863281 13374.939453125 56.509178161621094 8554.8984375 56.51859664916992 9780.3916015625 56.530948638916016 7608.720703125 56.5432243347168 5401.48046875 56.55543899536133 5023.900390625 65.69596862792969 3472.30810546875 66.45852661132812 3802.551513671875 72.46428680419922 10122.048828125 72.46696472167969 8353.634765625 72.4698715209961 5287.689453125 72.47732543945312 7351.79248046875 72.48104858398438 12721.5068359375 72.48589324951172 13401.97265625 72.49137115478516 10101.2265625 72.50149536132812 4046.216064453125 72.5053939819336 10649.6328125 72.51021575927734 9301.7109375 72.51551055908203 7308.0595703125 72.52130126953125 10052.83203125 72.52530670166016 8138.16748046875 72.52960205078125 11673.478515625 72.53459930419922 8536.6298828125 72.55043029785156 6566.0068359375 72.55947875976562 4690.77294921875 72.56845092773438 10837.0908203125 72.58631896972656 11471.7158203125 72.60374450683594 6658.7470703125 85.18169403076172 5637.7138671875 85.18731689453125 10820.9580078125 87.57335662841797 3619.932373046875 96.4710464477539 5633.00390625 96.47981262207031 5593.75244140625 96.49060821533203 7269.3486328125 96.49688720703125 10967.16796875 96.5040283203125 8920.3095703125 96.51921844482422 4627.271484375 96.52268981933594 4434.1376953125 96.52932739257812 6318.97607421875 96.53758239746094 5329.646484375 96.54850006103516 12490.44140625 96.56009674072266 7344.3662109375 96.56427764892578 4602.4853515625 96.5748062133789 3928.8544921875 96.58990478515625 5090.69384765625 96.59642028808594 6308.42724609375 96.61925506591797 7488.943359375 96.6445541381836 4616.66552734375 96.65010833740234 4828.47802734375 102.7253189086914 4987.57666015625 103.05508422851562 7377.40673828125 118.57316589355469 3494.80078125 131.2705535888672 4984.35693359375 132.29296875 3679.3876953125 134.76210021972656 4697.36328125 134.77198791503906 8952.03125 134.7879180908203 5769.79248046875 134.81056213378906 5470.6240234375 134.81785583496094 6748.931640625 134.83851623535156 4910.8115234375 134.850341796875 9546.46484375 134.86941528320312 6094.1875 134.9022216796875 5068.07763671875 134.95957946777344 4013.562744140625 134.9666290283203 4413.58203125 138.04690551757812 3825.059814453125 141.33106994628906 3209.92822265625 141.33639526367188 3211.433837890625 147.68505859375 3802.493896484375 192.36007690429688 5219.37939453125 198.69699096679688 8467.7392578125 199.48228454589844 8335.4892578125 201.2987518310547 8955.27734375 201.3160400390625 7691.197265625 201.3743133544922 7000.10986328125 201.39454650878906 7684.80517578125 201.42874145507812 6142.28662109375 201.4427490234375 7085.40087890625 201.47438049316406 7360.5400390625 201.500732421875 8249.76953125 201.53631591796875 7964.50830078125 201.57591247558594 6169.1630859375 201.58108520507812 6148.97216796875 201.62020874023438 4501.2373046875 201.65576171875 5038.373046875 201.66738891601562 4727.466796875 205.87889099121094 5635.82763671875 219.82086181640625 4209.10986328125 236.7045440673828 4143.79541015625 260.56329345703125 5141.751953125 271.2591552734375 9509.69921875 273.611083984375 6331.7470703125 275.64404296875 4739.2607421875 280.10528564453125 4887.80078125 280.448486328125 4642.3232421875 283.8620300292969 11351.0244140625 332.89227294921875 5650.349609375 333.100341796875 5139.890625 340.3290710449219 10975.4755859375 340.6626281738281 5008.50927734375 340.7471618652344 25217.193359375 354.2975158691406 10378.1513671875 463.22332763671875 5468.31640625 465.4775695800781 4025.857421875 482.2370300292969 10939.755859375 565.3533935546875 6634.4912109375 573.8997802734375 14890.7353515625 652.586669921875 6437.072265625 652.8340454101562 5499.8740234375 667.0439453125 20353.9140625 683.7086181640625 4558.01708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676264 PEPMASS=475.160095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676264 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676264 SCANS=1148 131.25112915039062 7769.09765625 134.68649291992188 6840.130859375 134.6975555419922 8801.4853515625 134.7051239013672 4155.49169921875 134.72769165039062 9692.4814453125 134.78562927246094 9223.486328125 134.833740234375 4391.00537109375 134.8756561279297 5562.2666015625 137.81541442871094 4559.6806640625 170.57763671875 3951.38818359375 173.57916259765625 5398.20654296875 184.88038635253906 4399.9345703125 192.33157348632812 7076.8486328125 192.6016082763672 3956.91064453125 196.46253967285156 3679.281982421875 198.704833984375 6017.92138671875 199.47970581054688 8769.3203125 201.20166015625 10313.171875 201.22991943359375 6855.69091796875 201.24546813964844 7919.9833984375 201.2808837890625 10018.0400390625 201.3605499267578 11361.876953125 201.39830017089844 6422.78076171875 201.43994140625 4470.70263671875 201.5243377685547 4956.72705078125 205.87242126464844 7087.25830078125 214.2972869873047 5236.32421875 237.0764617919922 759305.875 242.61001586914062 5650.2158203125 243.10968017578125 4181.7705078125 260.55767822265625 9316.634765625 271.2176208496094 13730.546875 272.3783264160156 4359.845703125 279.14990234375 5077.11376953125 281.22344970703125 4570.0703125 283.8623046875 13170.849609375 326.8665771484375 4167.57861328125 332.5635681152344 5240.78759765625 332.7414245605469 5134.70068359375 332.7940673828125 5141.31396484375 332.8871154785156 4052.7919921875 340.3731994628906 4375.90869140625 340.48077392578125 4450.251953125 340.6998291015625 14634.02734375 340.7341003417969 17343.171875 340.7723388671875 6045.80712890625 341.0159606933594 4037.462158203125 354.24334716796875 11749.5673828125 355.8782958984375 4247.57275390625 378.68701171875 4061.4072265625 384.5859680175781 4882.525390625 456.0740051269531 4413.84130859375 475.1508483886719 7265.71044921875 482.1695251464844 7093.9794921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676265 PEPMASS=237.07634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676265 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676265 SCANS=1137 56.639015197753906 9878.0693359375 56.64105224609375 16522.5078125 56.644493103027344 13096.8515625 56.64824295043945 9230.208984375 56.65324020385742 30714.234375 56.656864166259766 7562.15087890625 56.660770416259766 17647.515625 56.66530227661133 24420.724609375 56.66880416870117 20826.966796875 56.67616653442383 12740.5634765625 56.68159103393555 17379.47265625 56.68556213378906 18822.716796875 56.69413375854492 13471.48828125 56.69767379760742 7141.029296875 56.70172882080078 6298.92626953125 56.70734405517578 17199.5546875 56.71220779418945 6411.96484375 56.71956253051758 14483.57421875 56.724422454833984 7289.2158203125 56.73193359375 13498.83984375 56.7369499206543 4958.68310546875 56.74433517456055 8634.4150390625 56.75776672363281 5534.0029296875 57.53236389160156 3760.93212890625 60.18809509277344 3487.52001953125 61.95977783203125 3638.07568359375 62.66130828857422 3440.013427734375 64.00741577148438 4170.091796875 64.0193862915039 3926.3896484375 68.44950866699219 3658.16064453125 68.4513931274414 4050.685302734375 72.74588775634766 5756.09912109375 72.74938201904297 5491.69140625 72.75762939453125 7413.69921875 72.76361846923828 16962.8125 72.76771545410156 9033.603515625 72.7724380493164 11128.8798828125 72.77689361572266 12275.4365234375 72.78119659423828 19608.236328125 72.78840637207031 6387.90869140625 72.7970962524414 8987.2392578125 72.80329132080078 11748.8818359375 72.80888366699219 8100.802734375 72.81298065185547 4717.3115234375 72.82341766357422 8052.2744140625 72.82650756835938 7341.0947265625 72.8381118774414 4983.07275390625 72.8428726196289 11760.3349609375 72.86143493652344 7798.421875 72.87944793701172 7204.44775390625 72.9924087524414 3754.1806640625 75.82727813720703 3809.446533203125 76.21247863769531 4129.11083984375 77.47315216064453 4282.04736328125 79.66046142578125 3682.30712890625 85.18373107910156 13767.837890625 85.19739532470703 6171.61083984375 87.8468017578125 4088.863037109375 88.01173400878906 4230.15966796875 96.86710357666016 5612.47314453125 96.87283325195312 9239.927734375 96.88038635253906 7964.935546875 96.88773345947266 12870.4248046875 96.89442443847656 8290.859375 96.9168701171875 6300.78564453125 96.92207336425781 5456.91015625 96.92819213867188 5545.11767578125 96.93730926513672 8224.6220703125 96.9636001586914 6511.16796875 96.98191833496094 6702.4609375 96.99008178710938 5847.5166015625 97.00969696044922 4381.31640625 97.01863861083984 3539.465087890625 101.28549194335938 3652.390625 103.05537414550781 315922.90625 103.44691467285156 3755.140380859375 105.0710220336914 29804.98046875 107.22516632080078 3994.765625 115.05522155761719 41934.59765625 118.0423583984375 14854.1435546875 120.55390167236328 4658.5390625 124.99576568603516 4047.210693359375 130.6426239013672 4502.35791015625 131.05020141601562 138088.734375 131.237060546875 5933.43359375 133.06581115722656 200820.25 135.28785705566406 6216.625 135.3131561279297 9333.5625 135.3317108154297 7528.1015625 135.34869384765625 5415.93212890625 135.35986328125 8812.580078125 135.3940887451172 4855.2060546875 135.4216766357422 6151.77685546875 135.43905639648438 4458.14208984375 135.48611450195312 4390.89404296875 137.79486083984375 4237.0322265625 138.1087646484375 3998.548828125 144.8374481201172 3902.392578125 144.8751678466797 3769.928955078125 162.18222045898438 4164.30224609375 163.07595825195312 17982.33203125 166.73110961914062 4999.24951171875 178.06358337402344 14369.5595703125 183.28475952148438 4162.36962890625 192.3135986328125 7265.00634765625 193.08653259277344 55773.4140625 199.49546813964844 8869.9150390625 202.1118927001953 8362.6591796875 202.12356567382812 8553.8701171875 202.1514434814453 8578.3427734375 202.19903564453125 8523.18359375 202.26182556152344 8823.1806640625 202.29379272460938 10643.6767578125 202.34527587890625 4307.8681640625 202.37811279296875 7121.26416015625 205.84835815429688 5655.98388671875 208.947021484375 3598.86962890625 222.05303955078125 127897.4765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676266 PEPMASS=475.160309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676266 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676266 SCANS=1140 135.4245147705078 12836.5458984375 135.44033813476562 7739.78515625 135.46571350097656 7791.16552734375 135.51136779785156 8741.119140625 135.55532836914062 5796.13037109375 135.60372924804688 4291.81005859375 137.79330444335938 5796.81640625 164.68508911132812 4185.71044921875 166.7279052734375 3929.719970703125 173.537841796875 4530.98974609375 192.28367614746094 4980.91064453125 193.3814239501953 3760.44677734375 199.49571228027344 8519.0009765625 202.25082397460938 4417.53125 202.28216552734375 16226.2529296875 202.32135009765625 7637.20458984375 202.36239624023438 8735.736328125 202.44619750976562 11559.49609375 202.5283660888672 6754.59326171875 202.6123046875 4925.46728515625 205.83685302734375 7215.40283203125 216.34996032714844 4370.03466796875 237.07635498046875 561852.1875 244.16445922851562 4071.5576171875 260.5147399902344 8636.1298828125 271.1522521972656 10850.5517578125 273.6116027832031 5132.79150390625 280.1658020019531 3927.86181640625 280.2222595214844 4078.01171875 283.862060546875 11787.693359375 299.8218078613281 4556.63037109375 334.3514404296875 5822.62841796875 334.5167236328125 7487.78076171875 340.26202392578125 12541.0673828125 340.67022705078125 26457.642578125 354.15826416015625 12353.9970703125 431.1691589355469 5063.0556640625 463.1347961425781 7224.53759765625 475.1326904296875 6011.21240234375 482.0498046875 7065.00634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676267 PEPMASS=237.076859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676267 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676267 SCANS=1209 56.33125305175781 3874.838134765625 63.95595169067383 4008.90771484375 65.4739761352539 5248.55126953125 68.96100616455078 4068.729736328125 69.65058135986328 6366.19970703125 69.66981506347656 14493.791015625 69.68629455566406 16758.396484375 69.69071960449219 3968.91552734375 69.69559478759766 5357.892578125 69.70162200927734 9304.314453125 69.7051773071289 5751.93896484375 69.71134185791016 8810.978515625 69.71797180175781 6966.14013671875 69.72209167480469 6192.85986328125 69.7307357788086 15822.0087890625 69.73820495605469 9912.2763671875 69.74750518798828 11396.1748046875 69.7524642944336 5337.70263671875 69.76941680908203 12028.669921875 69.77681732177734 5046.70947265625 69.77984619140625 3692.34375 69.78575134277344 8702.623046875 69.80249786376953 7250.74072265625 69.81695556640625 4013.686279296875 69.82022094726562 5542.41943359375 75.82691955566406 3745.316650390625 77.0400619506836 5443.29150390625 85.33007049560547 11786.8798828125 91.05522155761719 4869.3681640625 91.96100616455078 3561.51904296875 92.74720764160156 8730.865234375 92.77444458007812 15839.6689453125 92.791015625 7877.07275390625 92.80460357666016 7382.0615234375 92.81694793701172 4083.42626953125 92.83014678955078 9996.994140625 92.83560180664062 8936.71875 92.85107421875 7167.443359375 92.85539245605469 3666.897216796875 92.87806701660156 7292.8828125 92.90425872802734 6007.49755859375 92.91698455810547 4598.2109375 92.9204330444336 3260.9951171875 92.93002319335938 4302.08935546875 92.94892883300781 5309.93896484375 93.03463745117188 6035.2900390625 102.99166107177734 5707.49560546875 103.02652740478516 5171.72216796875 103.02922821044922 7939.0048828125 103.0322036743164 10272.45703125 103.03597259521484 7549.02783203125 103.03864288330078 11071.16015625 103.0418701171875 11977.2509765625 103.04493713378906 9323.546875 103.0556411743164 1918705.75 103.07034301757812 9772.81640625 103.07398986816406 7895.68896484375 103.07637786865234 11451.3515625 105.07125091552734 226078.5625 110.77242279052734 3603.406494140625 112.27865600585938 4128.13330078125 115.05562591552734 322060.3125 118.04265594482422 97574.1328125 119.0505599975586 23695.35546875 129.57296752929688 8620.6611328125 129.6115264892578 4220.65966796875 129.63031005859375 5211.5927734375 129.64718627929688 6054.14697265625 129.65786743164062 12096.55859375 129.68878173828125 5348.57275390625 129.73814392089844 4748.490234375 129.7506866455078 4913.13720703125 129.77783203125 4275.46923828125 129.79519653320312 4615.51953125 131.05055236816406 979695.3125 133.01895141601562 4118.9619140625 133.0229034423828 6438.37548828125 133.03164672851562 8648.84765625 133.0409698486328 8269.2060546875 133.04624938964844 7380.58544921875 133.0501708984375 6349.33984375 133.06614685058594 1436995.0 133.08758544921875 7616.29736328125 133.09666442871094 6949.642578125 133.11221313476562 3626.4345703125 133.11524963378906 5785.75830078125 133.9021759033203 4579.830078125 137.8561248779297 4634.4130859375 143.29624938964844 4310.10302734375 147.04522705078125 13873.0458984375 148.0531005859375 17996.89453125 149.06097412109375 13336.50390625 152.2626190185547 4514.7197265625 155.090576171875 4856.4296875 161.06080627441406 18711.21875 161.7500457763672 3847.203369140625 163.07669067382812 114980.203125 165.0560302734375 22199.46875 166.02743530273438 26335.712890625 167.1009521484375 4998.2001953125 173.39031982421875 3559.177734375 177.05633544921875 10681.8798828125 178.06375122070312 125133.9609375 179.071533203125 25604.75 187.8533172607422 4340.03515625 193.08717346191406 325864.6875 193.54339599609375 14504.23046875 193.6188507080078 5709.091796875 193.65557861328125 8469.7685546875 193.67453002929688 4439.11669921875 193.69134521484375 8837.123046875 193.74935913085938 6486.89404296875 193.82977294921875 4428.162109375 193.8627471923828 4822.91650390625 193.90054321289062 5524.21875 200.1114501953125 8094.6923828125 206.2978973388672 7192.2607421875 209.08294677734375 8097.3125 210.32281494140625 4385.009765625 222.05357360839844 861016.75 245.6048126220703 4168.85791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676268 PEPMASS=475.161224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676268 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676268 SCANS=1207 127.49072265625 3326.614013671875 129.5320587158203 8034.39697265625 129.5509796142578 6032.8173828125 129.59397888183594 5425.4072265625 129.6156768798828 10466.4501953125 129.65040588378906 6002.806640625 129.72596740722656 4463.7685546875 138.1002655029297 4127.2705078125 167.10476684570312 5655.015625 186.04086303710938 4058.51708984375 192.03668212890625 4296.32177734375 193.47850036621094 9048.6943359375 193.49749755859375 6258.47998046875 193.54440307617188 4502.9140625 193.5642852783203 10435.5771484375 193.61300659179688 4974.435546875 193.63294982910156 10082.044921875 193.65792846679688 11904.7197265625 193.6746826171875 9122.70703125 193.7054901123047 4578.7685546875 193.72744750976562 6460.47412109375 193.75759887695312 5645.775390625 193.80596923828125 5055.3642578125 193.84295654296875 4128.96435546875 200.11236572265625 7468.66357421875 206.29800415039062 7906.265625 237.07684326171875 479874.125 261.0966491699219 8264.2119140625 271.0237731933594 6965.4375 280.228759765625 5501.763671875 283.86334228515625 24201.78125 287.7331237792969 4017.92138671875 319.8021545410156 5039.04833984375 319.97027587890625 7376.54052734375 320.0810546875 5072.419921875 320.1491394042969 6105.279296875 320.22918701171875 4690.46337890625 341.0224304199219 10616.365234375 341.23065185546875 5070.185546875 341.3408508300781 24945.298828125 353.990966796875 5658.69189453125 354.0597839355469 7994.611328125 363.1732177734375 3653.120361328125 415.0521545410156 3593.264892578125 415.0946960449219 3865.151123046875 464.1677551269531 10237.759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676269 PEPMASS=237.076294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676269 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676269 SCANS=1186 57.82176208496094 4135.22509765625 62.029335021972656 4646.36279296875 65.36299133300781 3978.808349609375 67.19957733154297 3860.992431640625 69.63184356689453 8462.5009765625 69.63701629638672 13711.7021484375 69.6404800415039 4031.32861328125 69.64347839355469 9516.4443359375 69.6483154296875 12418.154296875 69.65309143066406 19464.171875 69.6593017578125 6272.5400390625 69.66424560546875 8535.970703125 69.67122650146484 8673.4775390625 69.67703247070312 11242.302734375 69.68157196044922 13650.748046875 69.68724822998047 6508.1875 69.69103240966797 6108.83349609375 69.69442749023438 7780.17822265625 69.69957733154297 12047.287109375 69.70633697509766 9828.9580078125 69.71192932128906 6101.70166015625 69.72022247314453 5989.3271484375 69.72283172607422 8306.1630859375 69.7269058227539 4940.13720703125 69.7317123413086 4182.2568359375 69.73767852783203 7535.81005859375 69.7425537109375 4619.9462890625 69.75395202636719 7387.8642578125 69.76518249511719 5503.93505859375 69.77236938476562 5518.98828125 69.79051208496094 4074.720703125 69.79846954345703 3793.160400390625 72.10872650146484 3878.967529296875 79.91352081298828 4614.9912109375 85.31786346435547 6013.861328125 85.32294464111328 9777.1552734375 88.30891418457031 4048.768310546875 90.37495422363281 3860.28173828125 92.70283508300781 8831.72265625 92.71770477294922 6635.47314453125 92.7277603149414 10637.826171875 92.74845886230469 4367.51416015625 92.75714111328125 7390.36083984375 92.7682113647461 7520.52490234375 92.77803802490234 6946.251953125 92.7845687866211 10524.5244140625 92.79125213623047 5207.236328125 92.79757690429688 4772.42333984375 92.8087387084961 10753.982421875 92.81855010986328 5673.56982421875 92.83417510986328 9368.359375 92.84528350830078 6636.55908203125 92.85986328125 8254.8232421875 92.8713150024414 4588.859375 92.8855972290039 4969.71484375 92.9093017578125 3378.418701171875 94.13489532470703 4086.03271484375 96.90068817138672 4316.10595703125 103.0555419921875 82726.96875 105.07184600830078 10346.767578125 107.37544250488281 3573.8076171875 115.0558853149414 14475.576171875 128.05577087402344 4120.21630859375 129.46652221679688 4065.7998046875 129.49484252929688 6741.03857421875 129.50701904296875 10594.1728515625 129.54937744140625 10026.7265625 129.57997131347656 6781.88720703125 129.59671020507812 13636.1982421875 129.64186096191406 6736.72509765625 129.68533325195312 4524.49267578125 129.6949920654297 3658.4970703125 131.05038452148438 42968.54296875 131.17787170410156 5128.4951171875 133.06610107421875 68860.8125 134.3848419189453 3553.417236328125 136.7493896484375 4022.60791015625 156.09152221679688 4079.233154296875 157.35301208496094 5767.19873046875 192.22544860839844 7660.779296875 193.08665466308594 13046.8466796875 193.4291229248047 5244.00830078125 193.4505615234375 12594.705078125 193.50665283203125 9834.1015625 193.52581787109375 7353.25146484375 193.54940795898438 4016.072509765625 193.56861877441406 8321.91796875 193.60400390625 10897.6796875 193.68527221679688 6540.27783203125 193.69381713867188 6638.68017578125 193.71023559570312 5796.677734375 193.76319885253906 6471.00048828125 199.27967834472656 7255.5625 199.6852569580078 3917.501953125 200.1197967529297 9083.3974609375 200.49855041503906 3616.4443359375 205.25694274902344 4147.83935546875 206.29879760742188 6690.2431640625 206.4495086669922 3913.573974609375 222.05357360839844 38082.27734375 229.60350036621094 5338.05419921875 243.8414306640625 4047.813720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676270 PEPMASS=475.161865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676270 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676270 SCANS=1192 121.88396453857422 3616.03271484375 123.89952087402344 3898.242431640625 129.52352905273438 5739.32470703125 129.5301055908203 8241.4599609375 129.57168579101562 10541.66796875 129.600341796875 5272.5146484375 129.6072235107422 7390.76708984375 129.6169891357422 7425.7421875 129.63076782226562 5808.38232421875 129.67431640625 5019.49169921875 167.0934295654297 6264.826171875 189.667724609375 4423.84326171875 192.20770263671875 4631.26806640625 193.49119567871094 6849.5322265625 193.52243041992188 9991.72265625 193.5602264404297 8507.63671875 193.5813751220703 7398.6552734375 193.6075439453125 9000.8876953125 193.65365600585938 8476.3828125 193.73226928710938 7990.5810546875 193.81414794921875 6413.68212890625 199.27978515625 7227.482421875 200.1190948486328 9364.54296875 206.291015625 6715.88720703125 233.2367401123047 4220.47021484375 237.07701110839844 406719.5625 261.08404541015625 6637.3837890625 271.02655029296875 6241.39599609375 273.6064453125 4839.53759765625 279.6700744628906 4953.77099609375 283.8636474609375 20879.7421875 319.8070983886719 5636.84228515625 319.9543762207031 7092.4091796875 320.0079650878906 5365.96337890625 320.1247863769531 5483.31787109375 320.1351013183594 5488.98095703125 341.0052185058594 9927.4755859375 341.32177734375 30010.24609375 349.1944274902344 6858.8525390625 354.00927734375 9371.3408203125 410.55133056640625 5176.48779296875 464.1501770019531 9285.3583984375 475.2955627441406 7442.8193359375 481.8324890136719 6771.86376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676271 PEPMASS=237.076767 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676271 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676271 SCANS=1199 55.645015716552734 4362.21337890625 55.69755935668945 4364.38623046875 58.060577392578125 3520.165283203125 64.33995056152344 4106.01953125 64.76264190673828 3899.05419921875 68.89059448242188 3615.009521484375 69.54090118408203 5666.40576171875 69.54349517822266 6754.6640625 69.54761505126953 5584.68115234375 69.55052185058594 5949.2958984375 69.55711364746094 14201.3984375 69.56033325195312 13602.6552734375 69.56754302978516 9708.4033203125 69.57386779785156 11053.3427734375 69.57747650146484 6559.2236328125 69.58068084716797 17842.27734375 69.58635711669922 7082.6240234375 69.5916976928711 8858.8076171875 69.59873962402344 11371.79296875 69.60445404052734 9618.0234375 69.60971069335938 7076.78369140625 69.613525390625 14677.7900390625 69.61737060546875 8126.9189453125 69.63111877441406 9173.8583984375 69.63410186767578 7174.11767578125 69.64112091064453 3610.32421875 69.64909362792969 10105.517578125 69.65919494628906 6058.541015625 69.66621398925781 11335.4931640625 69.6788558959961 5320.22607421875 69.68315124511719 6299.61083984375 69.69268798828125 3985.700439453125 70.96585083007812 4840.31298828125 72.46088409423828 4102.330078125 75.64214324951172 3819.57470703125 75.64716339111328 3383.09765625 83.89299774169922 5030.0751953125 85.31771850585938 6072.60302734375 85.3249740600586 5474.203125 85.33140563964844 11889.8623046875 91.05518341064453 4157.53564453125 92.58853149414062 4140.09814453125 92.60196685791016 9488.4052734375 92.6060562133789 9258.8046875 92.61661529541016 10234.8271484375 92.62793731689453 11315.9287109375 92.63670349121094 9433.36328125 92.64818572998047 5124.8740234375 92.65972900390625 5651.8349609375 92.66959381103516 9866.8896484375 92.67576599121094 3455.079345703125 92.68940734863281 11584.2412109375 92.71501159667969 8289.9462890625 92.72645568847656 4966.67529296875 92.74215698242188 7351.126953125 92.77529907226562 3865.21044921875 92.80584716796875 4481.07861328125 92.8166732788086 3630.05029296875 93.03528594970703 4658.04345703125 101.71475982666016 3873.72314453125 103.03282165527344 6447.98583984375 103.03533172607422 11019.3994140625 103.03903198242188 6688.95751953125 103.04179382324219 9178.1455078125 103.04486083984375 7555.68603515625 103.0556411743164 1659827.25 103.07080841064453 8180.32177734375 103.07318878173828 11813.1943359375 105.07124328613281 191117.140625 115.05563354492188 271376.875 118.04270935058594 82625.0390625 119.05049896240234 24937.23046875 120.08358764648438 5024.818359375 124.91244506835938 4485.25244140625 129.32870483398438 7045.84619140625 129.35360717773438 7296.98193359375 129.37086486816406 12322.7998046875 129.39634704589844 5158.841796875 129.4136199951172 3671.29345703125 129.42190551757812 8718.982421875 129.43251037597656 5858.326171875 129.4676055908203 6517.7216796875 129.51467895507812 6090.06298828125 131.0505828857422 821660.375 133.04176330566406 5243.1220703125 133.0458221435547 6857.439453125 133.06614685058594 1201447.25 133.08815002441406 5450.03955078125 133.09246826171875 4475.83349609375 134.0388946533203 5080.4609375 147.04563903808594 10292.1201171875 148.05374145507812 13422.2587890625 149.06106567382812 14103.0673828125 161.061279296875 15623.427734375 163.0765838623047 114608.34375 165.05567932128906 18276.25 166.02703857421875 22019.6015625 167.12010192871094 5833.275390625 173.38369750976562 4771.13818359375 177.05633544921875 7608.55908203125 178.06369018554688 99176.25 179.07162475585938 30350.673828125 187.4634552001953 3883.628173828125 193.0872039794922 277699.78125 193.19137573242188 6106.34423828125 193.21173095703125 7990.01220703125 193.24110412597656 9733.541015625 193.25596618652344 6309.978515625 193.28900146484375 9890.0 193.30328369140625 6404.31640625 193.31887817382812 7032.8134765625 193.3317108154297 5492.833984375 193.35365295410156 6332.2880859375 193.406005859375 4789.84326171875 193.4260711669922 8206.248046875 193.50148010253906 6642.4775390625 193.5634765625 5036.58251953125 193.5766143798828 3856.458251953125 193.64158630371094 4386.0244140625 199.29859924316406 6885.89306640625 200.14804077148438 9255.974609375 206.3205108642578 5881.8203125 212.57205200195312 3826.095703125 222.05360412597656 756760.875 222.19000244140625 6314.220703125 232.74700927734375 4041.578857421875 237.1122283935547 4802.99609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676272 PEPMASS=475.161041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_345_Trihydroxy_cinnamic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=345_TriMethoxyCinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)O INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=735755.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676272 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676272 SCANS=1197 121.46830749511719 4294.888671875 129.32789611816406 5313.0732421875 129.35186767578125 3293.289306640625 129.3598175048828 4163.11328125 129.3709716796875 8105.89599609375 129.3900604248047 12920.236328125 129.41390991210938 5172.33447265625 129.423828125 3308.803955078125 129.43438720703125 7349.49755859375 129.4535675048828 7846.0166015625 129.48934936523438 8128.0439453125 129.5318603515625 4862.68017578125 129.5758514404297 4226.5234375 131.16539001464844 4657.14453125 167.12057495117188 6583.9853515625 171.47738647460938 4192.6474609375 173.8989715576172 3911.448974609375 192.20762634277344 9546.328125 193.2353973388672 10289.685546875 193.24539184570312 7822.64404296875 193.28018188476562 6785.2353515625 193.32725524902344 10663.166015625 193.3489532470703 6976.3125 193.3863067626953 10854.8740234375 193.4359893798828 9197.1171875 193.45445251464844 8013.4453125 193.51507568359375 8634.71875 193.53179931640625 5402.0302734375 199.29974365234375 5845.60888671875 200.14659118652344 7961.509765625 206.32467651367188 4308.10009765625 216.50033569335938 4049.55322265625 233.1312713623047 4103.544921875 233.1937713623047 4250.857421875 237.0768280029297 285988.28125 261.12554931640625 7389.2470703125 271.04058837890625 10811.32421875 273.3948669433594 5243.64990234375 283.6690979003906 6883.42431640625 283.86334228515625 23850.88671875 319.404296875 6342.8798828125 319.5704650878906 7544.9013671875 336.62384033203125 4784.494140625 341.0611267089844 8925.1396484375 341.2308654785156 5229.23974609375 341.341064453125 28583.5546875 347.2415466308594 4103.22119140625 353.979736328125 3623.828125 354.01092529296875 9739.849609375 376.53314208984375 4272.8203125 396.6185607910156 4207.88427734375 464.2209777832031 11273.908203125 475.24127197265625 7958.373046875 481.8543701171875 8444.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676273 PEPMASS=357.081268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676273 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676273 SCANS=391 85.02930450439453 44496.87890625 85.26419830322266 4694.072265625 85.27582550048828 12829.9951171875 90.73796081542969 4442.3359375 93.52765655517578 6332.943359375 93.53443908691406 5373.203125 93.55435180664062 11095.646484375 93.56224060058594 8287.75390625 93.5766372680664 7372.2685546875 93.58202362060547 11978.7724609375 93.58798217773438 7809.15869140625 93.60394287109375 10414.857421875 93.61701965332031 5636.26025390625 93.6353988647461 6037.28515625 93.64151763916016 5231.89599609375 93.64979553222656 7521.955078125 93.65882873535156 4609.45166015625 93.66645050048828 7124.015625 93.67549896240234 6438.55908203125 93.68350219726562 6263.318359375 93.70964050292969 7148.10009765625 93.71870422363281 3693.82763671875 93.7629165649414 4697.6455078125 95.01375579833984 29367.685546875 113.02425384521484 387853.59375 115.0036392211914 5300.697265625 121.97144317626953 3794.0810546875 129.0180206298828 6128.53857421875 130.65293884277344 5400.86376953125 130.6636199951172 6078.76318359375 130.67552185058594 7994.81884765625 130.6995086669922 10248.4013671875 130.71585083007812 7758.828125 130.7346649169922 6950.943359375 130.74404907226562 4266.25634765625 130.75514221191406 3544.433349609375 130.7632598876953 5600.49755859375 130.7853240966797 4839.43896484375 130.80862426757812 6303.66455078125 130.82595825195312 5082.646484375 130.8551025390625 5040.3349609375 131.09487915039062 3880.3603515625 137.06053161621094 88157.5 149.83657836914062 3733.45947265625 157.01377868652344 8301.14453125 175.02420043945312 265812.53125 181.04995727539062 111909.109375 192.10189819335938 6145.56201171875 192.11151123046875 6230.705078125 195.161376953125 4808.3203125 195.1864776611328 9163.3203125 195.20811462402344 8552.3408203125 195.23043823242188 9746.00390625 195.25973510742188 9322.8994140625 195.2913818359375 8475.6328125 195.34840393066406 8488.2685546875 195.43016052246094 9120.044921875 195.4787139892578 4922.17822265625 195.50538635253906 5468.03076171875 195.5382080078125 3832.45166015625 199.16139221191406 5661.74072265625 200.0088348388672 6690.5947265625 206.21986389160156 5596.5166015625 234.65213012695312 5115.169921875 234.75155639648438 4658.4951171875 260.9954833984375 7521.97509765625 268.52813720703125 4509.29150390625 270.89288330078125 7133.7294921875 278.5345458984375 4017.468017578125 279.7947692871094 3666.47412109375 282.1896057128906 4417.3876953125 283.861572265625 17226.75 295.0801696777344 5348.61865234375 322.646484375 5122.09033203125 322.7550048828125 5976.9150390625 322.81854248046875 5733.97509765625 322.9404296875 4878.6201171875 339.0708923339844 83342.2109375 340.8974609375 12444.4609375 341.0831604003906 15639.296875 341.1224365234375 21053.169921875 353.81903076171875 10897.7294921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676274 PEPMASS=715.170654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676274 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676274 SCANS=394 195.20132446289062 9841.2490234375 195.21946716308594 10429.2939453125 195.2557830810547 9828.3564453125 195.28424072265625 5215.62890625 195.30543518066406 5503.74951171875 195.3317413330078 8485.5751953125 195.35133361816406 11250.2998046875 195.37806701660156 8265.447265625 195.43678283691406 7577.6572265625 195.4748992919922 5138.63134765625 195.513427734375 5337.48779296875 199.1610565185547 5643.81982421875 200.0055694580078 9925.6611328125 206.2268829345703 6703.4296875 217.01136779785156 4407.57763671875 217.20953369140625 4028.426025390625 239.2439727783203 3657.01220703125 261.0013122558594 8544.9345703125 262.3316650390625 3967.734375 270.2176513671875 4365.2412109375 270.916015625 7892.02734375 279.9168701171875 4076.1064453125 283.8625793457031 18725.509765625 340.9028015136719 10138.40625 341.0438537597656 6063.31787109375 341.098388671875 27407.048828125 349.007568359375 4110.46728515625 353.7279357910156 4201.53125 353.7530517578125 3858.313720703125 353.8504333496094 10401.00390625 356.92779541015625 5422.5771484375 356.94232177734375 4229.1787109375 357.0810546875 1183899.875 357.1917724609375 6855.43310546875 440.25469970703125 4305.97607421875 463.9989013671875 11259.130859375 475.0096130371094 5646.1552734375 480.91802978515625 4144.16845703125 481.6317138671875 6468.2607421875 491.4305725097656 4103.4365234375 573.1708374023438 12909.123046875 632.783935546875 4767.04736328125 633.0958862304688 4562.18115234375 668.16064453125 20327.876953125 684.05322265625 4532.509765625 702.8021850585938 4823.138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676275 PEPMASS=357.081512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676275 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676275 SCANS=380 85.0294418334961 107429.59375 85.27008056640625 7219.58154296875 85.27754211425781 11874.0029296875 90.04730224609375 4048.306396484375 90.79130554199219 3610.9765625 93.59629821777344 4355.15966796875 93.59941101074219 4007.054931640625 93.61774444580078 8931.400390625 93.62403106689453 15067.9248046875 93.6346664428711 9265.1953125 93.64061737060547 4819.0888671875 93.6685791015625 9029.0068359375 93.67713928222656 12395.611328125 93.68637084960938 5825.84716796875 93.69670104980469 6229.2392578125 93.7037124633789 3632.9697265625 93.72399139404297 8749.21484375 93.7508773803711 4643.21826171875 93.76052856445312 4679.1416015625 93.77793884277344 4174.99609375 93.80270385742188 3718.893798828125 93.8343276977539 3757.835205078125 95.01384735107422 87699.2421875 95.14472961425781 4223.67626953125 103.0035629272461 19664.962890625 113.02432250976562 913734.0625 114.58372497558594 4055.99365234375 117.01927947998047 9266.6220703125 118.21574401855469 3856.691162109375 125.03984832763672 4056.135986328125 129.01918029785156 14447.9326171875 129.11622619628906 4358.78759765625 130.71560668945312 5899.29833984375 130.7522735595703 9530.763671875 130.75982666015625 9959.759765625 130.772705078125 7311.814453125 130.79812622070312 5425.138671875 130.803466796875 4983.52294921875 130.81600952148438 5135.9150390625 130.8280029296875 4699.0654296875 130.84579467773438 7400.35791015625 130.87490844726562 7494.9873046875 130.9220733642578 3780.03759765625 130.96278381347656 4301.73095703125 131.11607360839844 5392.13427734375 133.8797149658203 4257.71435546875 137.0605926513672 210367.546875 139.0028839111328 4908.93896484375 139.95407104492188 4125.83349609375 143.8428192138672 4152.07861328125 157.01377868652344 20482.796875 175.02427673339844 599145.625 181.0500946044922 263086.5 184.3194122314453 3763.621826171875 191.47242736816406 4189.78759765625 192.13616943359375 6915.85595703125 195.2969970703125 8689.0830078125 195.31431579589844 12330.12890625 195.34791564941406 5542.2978515625 195.3957061767578 13186.083984375 195.41529846191406 6028.3134765625 195.4543914794922 6789.0380859375 195.47021484375 6602.69677734375 195.4856719970703 5920.8330078125 195.50534057617188 8282.986328125 195.59881591796875 5584.3974609375 195.66050720214844 4167.537109375 198.2243194580078 4066.057373046875 200.00613403320312 7295.18896484375 204.4980010986328 3969.8447265625 206.2238006591797 5663.83447265625 211.34664916992188 3761.67626953125 261.00006103515625 5374.9013671875 269.92822265625 3504.43310546875 270.94036865234375 11314.6513671875 278.5904541015625 3660.664794921875 279.484375 3865.32861328125 279.84600830078125 4229.9716796875 283.8614807128906 14452.0673828125 295.081298828125 21545.73828125 300.240234375 3873.873291015625 322.8137512207031 4671.10498046875 322.99163818359375 7014.41162109375 323.18133544921875 4915.39599609375 339.07110595703125 194002.890625 340.90032958984375 11022.701171875 340.9929504394531 5022.322265625 341.1091003417969 27731.755859375 353.8743896484375 10346.990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676276 PEPMASS=715.171143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676276 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676276 SCANS=381 195.3167724609375 12289.4765625 195.36448669433594 3961.630615234375 195.38677978515625 9800.20703125 195.42584228515625 5443.72314453125 195.4498748779297 5431.2470703125 195.4770965576172 11338.9697265625 195.53182983398438 5667.56787109375 195.5574493408203 7411.958984375 195.63571166992188 4751.68017578125 200.0087432861328 8859.0576171875 231.80087280273438 3542.368896484375 234.63031005859375 5108.8701171875 261.0001525878906 6196.53125 261.06390380859375 4589.12744140625 276.9267272949219 3895.19873046875 281.59075927734375 5343.75537109375 283.8623352050781 15426.4267578125 293.24102783203125 4417.8955078125 322.99420166015625 8182.7138671875 323.0693359375 4609.1875 323.16473388671875 6148.93798828125 340.897216796875 8477.19921875 340.9779052734375 6260.009765625 341.08203125 14617.7666015625 341.1173095703125 18961.27734375 341.15869140625 5886.92626953125 347.80035400390625 4145.986328125 353.58978271484375 3747.968505859375 353.6229248046875 4645.45751953125 353.6690673828125 4261.2578125 353.8077392578125 4470.10107421875 356.94793701171875 9394.501953125 356.96466064453125 6303.88134765625 356.98577880859375 6732.541015625 357.08111572265625 1405671.75 357.1721496582031 11555.041015625 357.2125549316406 8473.9228515625 357.229248046875 4860.15478515625 387.7410888671875 3952.4609375 464.0028076171875 11441.125 475.0096130371094 4882.83935546875 481.3166198730469 6877.35400390625 481.3873596191406 8610.08203125 573.0670166015625 4933.259765625 573.1351318359375 6406.89990234375 608.5587158203125 4049.56201171875 633.0533447265625 6343.31494140625 668.1613159179688 17811.265625 684.000244140625 6781.830078125 693.1253662109375 6555.7470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676277 PEPMASS=357.081421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676277 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676277 SCANS=479 85.02986145019531 10584.0810546875 85.27022552490234 10485.984375 85.27535247802734 10069.318359375 93.53207397460938 6688.72998046875 93.53548431396484 8299.341796875 93.56077575683594 19424.876953125 93.57186889648438 7061.1669921875 93.58277893066406 6010.8037109375 93.58922576904297 4065.55908203125 93.60022735595703 8098.35205078125 93.61127471923828 7400.59326171875 93.6175537109375 4637.7685546875 93.623046875 6538.0869140625 93.63125610351562 4713.24853515625 93.6390380859375 5768.12744140625 93.65828704833984 5243.3828125 93.67787170410156 3638.596435546875 93.68460083007812 6187.98876953125 93.70985412597656 6083.6689453125 95.01358795166016 15363.6416015625 101.76461791992188 4243.67236328125 113.02429962158203 160905.453125 128.8760528564453 3738.53125 130.6258544921875 5209.90380859375 130.6726837158203 12454.4697265625 130.70166015625 5262.78515625 130.7173309326172 5109.69970703125 130.7241973876953 4631.244140625 130.73361206054688 5134.796875 130.75027465820312 5487.53271484375 130.76031494140625 6972.138671875 130.77957153320312 4806.98486328125 130.81822204589844 4895.27392578125 137.0605926513672 34090.2578125 157.3851318359375 3785.683837890625 159.14129638671875 4674.439453125 163.06768798828125 3954.180419921875 167.03433227539062 5188.17578125 167.44790649414062 4223.962890625 175.02426147460938 103873.3125 181.05015563964844 37695.23046875 192.12680053710938 8358.572265625 195.18106079101562 14587.4287109375 195.260009765625 11817.830078125 195.34414672851562 8094.51416015625 195.37033081054688 7631.86474609375 195.40676879882812 6746.17529296875 195.4309844970703 8478.6689453125 195.4443817138672 6159.609375 195.51119995117188 4084.396240234375 198.90142822265625 3725.096435546875 200.02679443359375 10670.43359375 206.21678161621094 6511.3828125 231.22802734375 3994.218505859375 250.623779296875 4178.54736328125 260.9930419921875 7935.7412109375 270.9056091308594 3504.841552734375 270.9261474609375 8598.2900390625 283.8642272949219 17412.033203125 284.2418518066406 3564.344970703125 288.6434020996094 4333.4208984375 295.0834045410156 7348.62255859375 322.9540710449219 4647.6328125 339.0716247558594 27646.578125 340.8868713378906 6900.77880859375 341.0584411621094 15768.318359375 341.1024475097656 23921.01953125 341.1984558105469 7296.916015625 353.8634948730469 14129.3115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676278 PEPMASS=715.170532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676278 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676278 SCANS=373 192.0855712890625 4208.79052734375 195.22576904296875 6505.5498046875 195.26609802246094 8832.7568359375 195.3041229248047 10901.3544921875 195.34629821777344 8356.6279296875 195.39450073242188 6094.3623046875 195.40757751464844 5961.16845703125 195.42674255371094 6733.81591796875 195.4916534423828 5866.4560546875 195.51608276367188 6089.08544921875 195.53135681152344 5900.22705078125 195.5933837890625 4915.0224609375 199.18121337890625 5300.1728515625 200.0272216796875 11185.7275390625 200.1077880859375 4687.8134765625 206.26333618164062 4626.61572265625 234.354736328125 4023.916748046875 258.7034606933594 3938.60693359375 260.99481201171875 7449.8251953125 270.86474609375 5587.337890625 270.93206787109375 5471.978515625 272.11865234375 4004.21533203125 281.44598388671875 4959.94580078125 283.8635559082031 14936.705078125 296.6048583984375 4209.6318359375 322.9431457519531 5877.595703125 323.0234680175781 4866.015625 323.10748291015625 5246.75634765625 340.8935852050781 6766.3916015625 341.0604553222656 27180.98046875 353.7869567871094 11834.3701171875 357.0810852050781 1100104.0 410.3108825683594 4736.556640625 413.8235778808594 4066.3662109375 463.9921569824219 11830.43359375 481.5439453125 6473.517578125 573.0833129882812 15126.48828125 632.4888916015625 5180.68115234375 632.9473266601562 5738.38134765625 633.3696899414062 5461.24755859375 633.6054077148438 5238.6884765625 667.9505004882812 4026.211669921875 668.1458129882812 18745.33984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676279 PEPMASS=357.08255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676279 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676279 SCANS=445 85.02973937988281 181591.75 85.31262969970703 5370.78125 85.31976318359375 12540.4951171875 88.9394760131836 3430.23388671875 88.9410400390625 3457.40087890625 91.24063110351562 3798.9765625 91.6662368774414 3357.3828125 93.20851135253906 7051.7880859375 93.21672821044922 7264.443359375 93.22319030761719 9824.4345703125 93.23603820800781 10492.974609375 93.2541732788086 7294.4970703125 93.26846313476562 13493.1240234375 93.27529907226562 7632.69970703125 93.29476165771484 6233.4375 93.32196044921875 5657.376953125 93.32759094238281 9147.75 93.34220886230469 4256.77294921875 93.34729766845703 5128.607421875 93.35453796386719 8669.3935546875 93.37386322021484 4829.70654296875 93.38031005859375 4831.380859375 93.40361022949219 3917.775146484375 95.01407623291016 137779.265625 99.0089111328125 10334.8115234375 103.00384521484375 33348.69921875 111.0084228515625 6300.724609375 113.00820922851562 12779.38671875 113.0114517211914 6693.115234375 113.02462768554688 1532514.125 113.4547348022461 3632.70654296875 113.45703125 3508.704345703125 115.00404357910156 14618.2841796875 117.01960754394531 17438.33984375 129.01953125 27781.58984375 130.19410705566406 6365.00390625 130.20428466796875 5976.9580078125 130.22377014160156 8748.2822265625 130.23611450195312 3738.66015625 130.24668884277344 8402.3603515625 130.25762939453125 5902.44482421875 130.26779174804688 9042.400390625 130.31227111816406 6161.298828125 130.3182830810547 4681.86474609375 130.3551025390625 5809.7001953125 131.14842224121094 4231.69384765625 137.0609588623047 308332.53125 144.91099548339844 3577.679443359375 147.02882385253906 7981.45849609375 154.27769470214844 3907.82763671875 156.6258544921875 4119.68701171875 157.0147247314453 35768.53125 162.812255859375 3632.427978515625 163.03968811035156 6566.39013671875 166.33401489257812 4481.49267578125 167.1512451171875 6980.9541015625 174.97207641601562 3487.517822265625 174.98019409179688 6602.08935546875 174.9927978515625 4635.1845703125 175.00059509277344 4578.4345703125 175.02488708496094 1023486.8125 181.05059814453125 432735.40625 191.0935821533203 14934.4609375 191.11607360839844 17511.568359375 191.15032958984375 5965.88720703125 192.18240356445312 7792.5595703125 194.45855712890625 6766.3720703125 194.48196411132812 8977.2724609375 194.51632690429688 4222.802734375 194.5355987548828 6663.59130859375 194.55857849121094 16119.673828125 194.58155822753906 5808.63134765625 194.5973358154297 4948.55859375 194.60704040527344 5202.47412109375 194.63735961914062 7138.0380859375 194.6560821533203 7075.38037109375 194.67709350585938 5564.546875 194.71717834472656 7683.02587890625 194.7372589111328 8676.47265625 194.7593994140625 4762.029296875 194.7650146484375 4559.6884765625 199.2834930419922 7866.1103515625 199.84149169921875 4025.655029296875 200.11985778808594 11690.0087890625 206.2891387939453 3754.59521484375 206.3588104248047 7230.9599609375 236.79273986816406 4275.85205078125 249.03758239746094 4340.4365234375 253.1089630126953 4712.818359375 271.00567626953125 11278.1396484375 277.1379699707031 3819.710693359375 279.1123962402344 4608.54443359375 279.2901306152344 4660.5078125 283.86224365234375 13038.134765625 295.0824890136719 29855.783203125 302.55877685546875 3536.284912109375 308.6117248535156 4172.52294921875 321.44342041015625 4076.62109375 321.61151123046875 5680.08447265625 330.9808349609375 4245.529296875 339.07208251953125 312354.53125 341.11871337890625 10763.2734375 341.2252197265625 6834.8984375 341.2773742675781 27504.291015625 341.3306579589844 5022.0908203125 353.96728515625 13143.3115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676280 PEPMASS=715.169983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676280 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676280 SCANS=422 190.900634765625 3956.461181640625 192.1692657470703 9549.33984375 194.49282836914062 6439.6220703125 194.50845336914062 6522.83203125 194.52613830566406 8791.24609375 194.5537567138672 10952.8642578125 194.60519409179688 8415.298828125 194.6259765625 6877.6572265625 194.6711883544922 6412.22998046875 194.71237182617188 6743.2490234375 194.7477569580078 7516.0146484375 194.7740478515625 5035.7734375 196.50575256347656 3937.792724609375 199.27919006347656 5649.27099609375 200.1212615966797 8396.3193359375 203.74520874023438 3817.443359375 206.35850524902344 6004.16796875 206.39300537109375 4813.865234375 229.14036560058594 3892.82470703125 261.17376708984375 8258.0810546875 270.99090576171875 7621.283203125 279.3492736816406 4537.07763671875 283.8635559082031 17454.275390625 321.6181335449219 4335.95458984375 321.6986389160156 7416.52783203125 341.1217041015625 10102.20703125 341.3247985839844 28911.279296875 353.9485168457031 10967.0029296875 356.9879455566406 8054.916015625 357.0063781738281 6567.62939453125 357.0822448730469 1388913.5 357.1546325683594 6090.94921875 357.19232177734375 8744.0078125 357.2099304199219 5866.93408203125 357.25421142578125 5628.2138671875 357.2719421386719 4529.18603515625 357.2890625 4089.850341796875 357.39984130859375 4582.228515625 379.0616455078125 3735.767333984375 380.6219177246094 4893.10400390625 397.1335754394531 4757.80908203125 464.3035888671875 12081.1083984375 481.7664794921875 6003.69970703125 565.5650634765625 9294.56640625 573.33056640625 14082.0263671875 630.5184326171875 8621.283203125 653.165771484375 4347.74853515625 668.5982666015625 21601.9765625 679.2940673828125 4743.2861328125 710.0428466796875 4164.48828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676281 PEPMASS=737.1521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676281 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676281 SCANS=454 194.4567413330078 8904.6181640625 194.47665405273438 9265.4052734375 194.5058135986328 9776.8359375 194.5334014892578 6655.23193359375 194.58920288085938 9232.716796875 194.6163787841797 5598.93603515625 194.63365173339844 6194.54833984375 194.71722412109375 8078.16748046875 194.73544311523438 6668.59033203125 194.7967529296875 6718.8974609375 194.81414794921875 3983.35986328125 199.28221130371094 6229.78125 200.12083435058594 9001.62890625 206.36488342285156 6444.11376953125 214.0823974609375 5155.28515625 234.78233337402344 3774.210693359375 245.4979248046875 4084.93212890625 248.31321716308594 4340.015625 261.1847839355469 7699.3369140625 261.2441711425781 3667.758544921875 270.9444580078125 9637.8017578125 279.1640930175781 4423.953125 282.23809814453125 4940.31103515625 282.4450378417969 4240.20263671875 282.6763000488281 4816.12060546875 283.8643798828125 19048.1875 321.45361328125 5779.69580078125 321.5813293457031 4276.77685546875 321.77276611328125 5878.8212890625 330.23553466796875 4117.98388671875 341.1359558105469 7931.99072265625 341.2746276855469 27292.47265625 353.8898620605469 7659.4873046875 379.0644226074219 184147.625 411.4802551269531 4196.75146484375 464.3275451660156 10069.044921875 464.4803466796875 4463.06103515625 481.68359375 4334.25537109375 573.1282348632812 3842.837646484375 573.2420043945312 13497.5380859375 616.366943359375 4209.728515625 630.3706665039062 6233.95947265625 631.0221557617188 4148.970703125 668.63134765625 20097.197265625 746.3427734375 4621.32373046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676282 PEPMASS=357.082642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676282 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676282 SCANS=411 85.02973937988281 101758.3671875 85.32931518554688 14318.6875 85.34265899658203 4868.9287109375 86.93772888183594 3925.974609375 88.96183776855469 4366.43359375 89.22503662109375 4568.81005859375 92.51471710205078 4448.12890625 92.53514099121094 5349.51611328125 92.5399169921875 4902.28955078125 92.56135559082031 10409.333984375 92.5682144165039 16957.990234375 92.5799331665039 12280.10546875 92.59848022460938 6041.7578125 92.60685729980469 7888.36328125 92.6176528930664 12005.76953125 92.6321029663086 7405.4482421875 92.6436996459961 5921.41015625 92.65972137451172 4787.0654296875 92.66546630859375 6034.837890625 92.67322540283203 5153.232421875 92.69918823242188 6698.560546875 94.69728088378906 3885.156982421875 95.01405334472656 43666.48046875 99.00908660888672 6771.56689453125 103.00374603271484 34492.94140625 111.00894927978516 7502.9013671875 113.00463104248047 13671.904296875 113.00778198242188 8254.8642578125 113.02461242675781 1758556.125 113.0333023071289 12482.59375 113.03728485107422 10567.3876953125 113.04047393798828 6915.21044921875 113.4717788696289 3844.990234375 115.00409698486328 13848.06640625 117.01944732666016 14239.7890625 127.78685760498047 4096.73388671875 129.01950073242188 28601.6328125 129.27548217773438 7819.0126953125 129.28396606445312 7785.4287109375 129.3004150390625 8762.173828125 129.3168487548828 6206.67333984375 129.3277130126953 6267.6416015625 129.34107971191406 7315.5478515625 129.36090087890625 6453.7607421875 129.37367248535156 5080.06591796875 129.39035034179688 6011.80810546875 137.06094360351562 360638.875 139.00306701660156 7487.986328125 157.0142364501953 47866.45703125 160.1331787109375 5503.8935546875 163.0406951904297 6299.53662109375 164.80325317382812 5127.27685546875 165.17630004882812 5142.95654296875 167.17881774902344 6103.5498046875 174.98065185546875 4360.96875 174.9942169189453 6641.7333984375 175.02487182617188 1218963.0 175.05624389648438 5232.8564453125 175.06407165527344 5107.04248046875 181.05055236816406 482867.375 192.1874237060547 9510.197265625 193.1106719970703 13948.619140625 193.14895629882812 10440.337890625 193.1673583984375 6069.52685546875 193.1898956298828 10738.3564453125 193.22776794433594 8007.390625 193.2470703125 5000.91259765625 193.28123474121094 8898.7392578125 193.30311584472656 8552.26171875 193.3592987060547 8385.5712890625 193.37974548339844 6700.64501953125 193.4376678466797 4745.51611328125 195.99208068847656 4492.3994140625 197.9993438720703 4355.8505859375 199.32359313964844 7637.33740234375 200.16574096679688 9247.943359375 206.39610290527344 7033.85595703125 207.91384887695312 4344.8544921875 214.13629150390625 5997.17431640625 224.14849853515625 6213.3515625 232.59432983398438 4893.7353515625 261.2190246582031 5611.646484375 271.01446533203125 12592.3408203125 275.455322265625 4460.2236328125 280.8149719238281 4542.9775390625 280.8968505859375 4590.4931640625 281.58563232421875 4158.29638671875 283.8619384765625 14875.9306640625 295.0816955566406 49461.8515625 306.7555847167969 3870.240478515625 317.1028137207031 4522.5087890625 319.2082214355469 7108.02587890625 319.33148193359375 7616.17626953125 319.3865051269531 4978.46630859375 319.5393371582031 7606.41015625 339.0721130371094 374862.625 341.188720703125 10385.6494140625 341.3176574707031 30928.388671875 349.1366882324219 5647.83251953125 353.9801025390625 13884.302734375 363.5876770019531 4256.701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676283 PEPMASS=715.173157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676283 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676283 SCANS=419 187.35494995117188 3758.09130859375 192.1794891357422 7601.45068359375 193.0586700439453 4987.87744140625 193.08392333984375 9706.9814453125 193.1374969482422 10177.7734375 193.16246032714844 8662.66015625 193.1922607421875 6873.04541015625 193.21511840820312 7161.17919921875 193.2333221435547 5224.30712890625 193.2583770751953 8632.2451171875 193.2934112548828 5426.05859375 193.3365936279297 8549.220703125 193.35910034179688 3374.605712890625 193.4154510498047 6063.82666015625 199.32205200195312 7957.93994140625 200.1666717529297 7505.62744140625 211.23594665527344 3356.743896484375 244.27491760253906 4227.18505859375 250.75335693359375 4234.34033203125 254.91490173339844 3986.25439453125 261.22076416015625 5154.39794921875 271.00128173828125 11192.5458984375 283.8623962402344 19813.09765625 319.1426696777344 3935.402587890625 319.2923278808594 7752.24658203125 319.35394287109375 5101.62646484375 319.4898681640625 6439.3828125 332.0876159667969 4094.137451171875 334.932861328125 4095.4736328125 339.0725402832031 4792.2216796875 341.1444396972656 6696.67578125 341.18701171875 8826.4775390625 341.30413818359375 25048.4140625 341.5251770019531 3965.313232421875 353.9611511230469 12086.80078125 356.90740966796875 6448.07763671875 356.9687805175781 7395.1015625 356.98175048828125 5451.4853515625 357.082275390625 1295704.5 357.1719665527344 7441.0517578125 357.1866455078125 5213.61474609375 357.25506591796875 5606.392578125 427.0849304199219 3910.94677734375 428.5108642578125 5344.728515625 464.3959045410156 10124.2314453125 475.26513671875 7281.88525390625 481.7772521972656 7331.0703125 573.3624877929688 15966.193359375 588.2120971679688 4888.220703125 668.7239990234375 18284.568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676284 PEPMASS=737.152832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676284 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676284 SCANS=425 193.08946228027344 11842.056640625 193.11923217773438 5473.84375 193.1358642578125 3579.073486328125 193.1696319580078 11501.662109375 193.2368927001953 11801.755859375 193.2563018798828 9049.728515625 193.30043029785156 3669.799560546875 193.33705139160156 5135.94677734375 193.35948181152344 5341.06884765625 193.3794403076172 4539.9609375 193.45547485351562 4509.6787109375 193.5275115966797 4198.97314453125 199.9488525390625 3580.2529296875 200.16554260253906 8078.5205078125 202.79161071777344 3755.071044921875 206.3749237060547 3571.536376953125 206.3944854736328 7323.87744140625 218.22683715820312 4300.98828125 261.2142028808594 4463.88916015625 270.9998779296875 7869.21240234375 283.3829040527344 3985.903076171875 283.8622131347656 19667.66015625 285.7474670410156 3991.932861328125 319.2377014160156 4426.9169921875 319.3245849609375 5235.12109375 319.42864990234375 6190.88525390625 330.9839782714844 3904.4052734375 341.1817321777344 13360.8095703125 341.2803039550781 28257.4140625 353.9588623046875 15122.0595703125 379.0646057128906 155471.6875 464.38812255859375 12239.828125 481.7743835449219 7575.06494140625 492.86688232421875 4978.64794921875 565.5902099609375 6735.734375 568.2578735351562 4292.81787109375 573.3466796875 18112.71875 625.8327026367188 4750.53857421875 625.8958740234375 4868.99560546875 626.3251342773438 5341.55126953125 668.7227783203125 20643.845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676285 PEPMASS=357.082703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676285 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676285 SCANS=413 85.02983856201172 108571.1484375 85.32622528076172 4490.5751953125 85.33838653564453 14439.8134765625 85.35187530517578 5022.1474609375 85.37715911865234 4052.552001953125 92.38848114013672 4173.240234375 92.39469909667969 7476.55126953125 92.40167236328125 8094.107421875 92.4182357788086 5198.46240234375 92.42698669433594 8947.822265625 92.43850708007812 7732.97900390625 92.44699096679688 9538.666015625 92.45378112792969 11080.150390625 92.4665756225586 6453.1435546875 92.47525787353516 3569.755126953125 92.48798370361328 5986.42822265625 92.49978637695312 5465.19970703125 92.51464080810547 5331.22314453125 92.52473449707031 6940.453125 95.01417541503906 81697.6484375 99.00904083251953 8261.65234375 103.00394439697266 40639.6640625 109.36761474609375 4364.552734375 113.00458526611328 10399.31640625 113.00796508789062 9683.888671875 113.02470397949219 1805956.375 113.03661346435547 6946.59619140625 113.04093170166016 12704.265625 113.04434204101562 9272.345703125 114.02727508544922 4906.35888671875 115.00413513183594 14826.103515625 117.01958465576172 19131.998046875 129.01962280273438 31774.857421875 129.0464324951172 5599.14208984375 129.05880737304688 5304.66943359375 129.08811950683594 10986.35546875 129.103271484375 6045.76611328125 129.10842895507812 8835.0791015625 129.1181182861328 6022.5703125 129.13299560546875 7401.4462890625 129.1492462158203 7514.91552734375 129.1919708251953 6161.92822265625 129.20814514160156 4338.26953125 129.23219299316406 4242.2421875 137.06105041503906 377578.1875 139.0045166015625 7647.22119140625 151.13931274414062 4759.7001953125 157.01470947265625 41659.4609375 161.107177734375 4899.53759765625 163.04017639160156 9959.0986328125 167.2011260986328 4606.7470703125 171.28024291992188 5298.064453125 174.9732208251953 5856.2861328125 174.98045349121094 5924.15625 174.9890594482422 4641.61376953125 174.99484252929688 5499.02001953125 175.000732421875 4516.63232421875 175.02503967285156 1269319.5 175.05747985839844 5728.6015625 175.064208984375 9438.9609375 181.05068969726562 531801.0 192.1743927001953 9083.341796875 192.7455596923828 6627.00634765625 192.76702880859375 6237.279296875 192.81935119628906 11389.6005859375 192.84152221679688 8703.1123046875 192.85577392578125 6079.306640625 192.8773956298828 9625.55859375 192.93374633789062 9447.35546875 192.96963500976562 4607.85498046875 193.01075744628906 5305.80517578125 193.03680419921875 10120.7705078125 193.09190368652344 4484.1044921875 193.11695861816406 4903.17236328125 199.0216522216797 4228.9912109375 199.36524963378906 4909.6552734375 200.21185302734375 10813.4609375 214.12071228027344 4962.62939453125 261.2502136230469 9205.58203125 270.9946594238281 12241.7685546875 283.8625183105469 16880.580078125 295.082275390625 47031.94140625 295.3332824707031 4177.681640625 318.60113525390625 5228.8955078125 318.9538879394531 4516.7451171875 319.2997741699219 4722.8583984375 339.0723571777344 398406.125 341.22906494140625 11720.703125 341.3544616699219 28308.2734375 353.9538879394531 14514.7333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676286 PEPMASS=715.173462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676286 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676286 SCANS=421 192.69944763183594 4621.7939453125 192.75741577148438 5236.9873046875 192.77511596679688 11742.833984375 192.81332397460938 11871.9443359375 192.83424377441406 8547.8759765625 192.93092346191406 7093.08740234375 192.9722900390625 6282.88818359375 193.00750732421875 4157.61474609375 199.3678436279297 6957.41748046875 200.21363830566406 10579.9326171875 206.41925048828125 6315.6494140625 221.46209716796875 4266.10986328125 233.68450927734375 4139.7021484375 250.27383422851562 3706.135986328125 250.6904296875 4767.5849609375 261.2510681152344 5559.99169921875 270.9836730957031 8585.4619140625 273.6085205078125 5654.943359375 278.6331481933594 3678.850830078125 281.4481506347656 4868.005859375 283.8619384765625 16479.515625 290.42926025390625 3659.41552734375 312.27545166015625 3903.977783203125 318.6651916503906 4664.056640625 318.82598876953125 5777.494140625 318.8771057128906 5766.63037109375 318.945556640625 5097.99755859375 341.22491455078125 11191.677734375 341.3336181640625 29032.431640625 353.936767578125 13113.2587890625 356.92657470703125 5548.72998046875 356.94805908203125 6235.8466796875 356.9620056152344 5279.91552734375 356.9875183105469 7037.6181640625 357.0069274902344 7093.14501953125 357.08221435546875 1501775.125 357.1707763671875 7115.380859375 357.1918640136719 7726.4130859375 388.9320983886719 4745.0703125 464.4479675292969 11839.9345703125 481.7440490722656 6234.23193359375 565.5706176757812 5632.8447265625 573.3232421875 14521.025390625 583.1637573242188 4725.13427734375 624.78564453125 4400.8125 624.906494140625 7401.10302734375 668.801513671875 19372.224609375 707.5617065429688 4797.0146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676287 PEPMASS=737.147766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O INCHI=InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=IITQLVPAMWYCDQ-DKBOKBLXSA-N PUBMED=71316266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676287 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676287 SCANS=423 192.7340087890625 5238.177734375 192.76243591308594 6664.9755859375 192.78460693359375 11373.2509765625 192.81126403808594 7941.4580078125 192.84214782714844 7915.185546875 192.87103271484375 8162.791015625 192.887939453125 5382.35400390625 192.91505432128906 4373.6748046875 192.93772888183594 11416.8134765625 192.97364807128906 5174.5439453125 193.01568603515625 10761.4853515625 193.093505859375 6374.888671875 199.3660125732422 5763.8369140625 200.21519470214844 8748.62890625 206.41766357421875 4183.8017578125 214.03543090820312 4225.84716796875 216.20541381835938 4257.13818359375 260.41351318359375 3821.694091796875 261.2474365234375 7149.64453125 270.8826904296875 6086.73388671875 270.9118347167969 4974.623046875 279.70751953125 3952.389892578125 283.6365966796875 4127.576171875 283.863525390625 13159.8115234375 284.4535217285156 4339.41455078125 292.7880554199219 4406.2958984375 318.656494140625 4832.68701171875 318.8198547363281 7322.65771484375 318.949951171875 5341.62548828125 329.42559814453125 4324.14453125 334.54541015625 4201.6435546875 341.2200622558594 12096.1044921875 341.34149169921875 26991.453125 353.79229736328125 8137.5810546875 353.8457946777344 5432.67919921875 379.0648498535156 130326.6015625 464.4379577636719 12102.3515625 465.3909606933594 4148.40185546875 475.2778625488281 6878.04443359375 481.54583740234375 6657.9150390625 481.6418151855469 7565.65869140625 561.10498046875 4793.748046875 573.091796875 7598.09228515625 573.1502075195312 7472.94091796875 605.7293701171875 4102.4619140625 624.8674926757812 8168.45703125 668.7987670898438 23748.041015625 684.4170532226562 6195.0927734375 724.9549560546875 4353.09033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676288 PEPMASS=261.006714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676288 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676288 SCANS=492 62.09383773803711 5324.017578125 70.35240936279297 7648.3876953125 70.3697509765625 19571.662109375 70.37384033203125 13888.0546875 70.38707733154297 26436.576171875 70.39071655273438 19828.560546875 70.39541625976562 21552.392578125 70.40144348144531 14635.2392578125 70.40730285644531 15185.044921875 70.41218566894531 7656.80517578125 70.41770935058594 12392.1591796875 70.42500305175781 13730.0693359375 70.42923736572266 22568.337890625 70.43893432617188 10631.697265625 70.44158172607422 6780.7568359375 70.44818115234375 8980.1962890625 70.45203399658203 8096.4892578125 70.45629119873047 15897.701171875 70.46731567382812 6116.16845703125 70.47347259521484 14646.4638671875 70.47772216796875 5558.7998046875 70.48062133789062 7923.35791015625 70.48503875732422 9201.90625 70.49089813232422 9816.8017578125 70.50379180908203 7494.24609375 70.51234436035156 6408.15380859375 79.95738220214844 42709.26953125 80.9651870727539 18394.6640625 82.48274993896484 5726.4287109375 83.70816040039062 6763.6494140625 83.89818572998047 5673.646484375 85.27030944824219 16628.935546875 85.27937316894531 8221.2578125 85.4345474243164 5798.53515625 86.1403579711914 6086.935546875 88.6330795288086 5461.05029296875 91.05518341064453 11730.3955078125 93.03423309326172 12975.720703125 93.1824951171875 6147.78564453125 93.67800903320312 9834.6171875 93.68389892578125 7740.7060546875 93.70394134521484 17307.2578125 93.71012115478516 22777.400390625 93.71663665771484 7095.365234375 93.72079467773438 10944.791015625 93.7245101928711 6966.48681640625 93.72821044921875 5595.34033203125 93.73838806152344 8115.7119140625 93.74712371826172 8949.060546875 93.75212860107422 7943.79931640625 93.76299285888672 18541.330078125 93.7703628540039 8334.7333984375 93.7838363647461 11666.2158203125 93.8004150390625 8195.40234375 93.81108093261719 15243.1669921875 93.83686065673828 11396.20703125 93.8641128540039 8267.7119140625 94.53036499023438 6146.55419921875 95.05033111572266 143771.375 95.1553955078125 8462.4873046875 96.96019744873047 234446.859375 107.05011749267578 15368.236328125 109.06591796875 126928.90625 111.0450668334961 43578.4765625 119.05033111572266 37864.609375 121.67909240722656 6847.96142578125 124.01649475097656 17829.5703125 125.0241928100586 32325.083984375 125.0608139038086 11003.154296875 125.7247314453125 6509.14794921875 126.04206848144531 6303.25927734375 130.87387084960938 18917.505859375 130.89260864257812 8726.228515625 130.91796875 9536.6923828125 130.93649291992188 12311.435546875 130.9608917236328 13697.349609375 130.99630737304688 10409.7958984375 131.03948974609375 8943.6650390625 131.1314239501953 8244.1103515625 134.07974243164062 7595.70166015625 135.04518127441406 1088731.25 136.87574768066406 5470.71728515625 136.87942504882812 9072.9853515625 136.88990783691406 6683.26318359375 136.89385986328125 10073.47265625 136.90838623046875 10684.2607421875 136.9480438232422 9536.43359375 136.9520721435547 15044.4453125 136.957275390625 12538.796875 136.9618682861328 15091.291015625 136.96690368652344 14406.4384765625 136.9717254638672 15303.2978515625 136.9764404296875 17677.970703125 136.9815216064453 16937.486328125 136.98609924316406 20313.12890625 136.99111938476562 19663.615234375 136.9961395263672 19849.25390625 137.0005645751953 26765.853515625 137.00595092773438 23079.060546875 137.01028442382812 32256.509765625 137.01548767089844 28555.603515625 137.02032470703125 34994.109375 137.02500915527344 40410.484375 137.0297088623047 47910.3203125 137.03475952148438 47474.18359375 137.0393829345703 53228.93359375 137.04466247558594 31701.810546875 137.06068420410156 8093894.5 137.07823181152344 50202.86328125 137.08314514160156 50963.2421875 137.08802795410156 45931.13671875 137.09310913085938 38328.140625 137.097412109375 40774.62109375 137.10276794433594 30072.482421875 137.10716247558594 34662.19921875 137.11300659179688 23022.44140625 137.11676025390625 32166.482421875 137.12258911132812 19320.0390625 137.12652587890625 27001.822265625 137.1320037841797 17912.107421875 137.13632202148438 20793.755859375 137.14166259765625 15862.009765625 137.14605712890625 18689.06640625 137.15118408203125 15269.8076171875 137.15597534179688 14052.142578125 137.16090393066406 13119.1240234375 137.1654815673828 15350.455078125 137.17092895507812 10485.8271484375 137.17523193359375 12489.4541015625 137.18045043945312 10829.705078125 137.18478393554688 14160.1708984375 137.1911163330078 7135.17724609375 137.1947021484375 11648.5947265625 137.19949340820312 10669.455078125 138.06394958496094 47217.9609375 140.3648681640625 5656.15869140625 151.0403289794922 5394.533203125 153.0555877685547 1056687.875 161.02359008789062 11768.6142578125 163.03964233398438 100724.5390625 167.00497436523438 7963.14599609375 173.02772521972656 10442.3916015625 173.42013549804688 7840.24169921875 179.0348663330078 769768.875 180.85545349121094 21856.671875 180.86163330078125 8819.8818359375 180.98776245117188 45172.14453125 180.9949493408203 50081.0859375 181.0023956298828 58584.515625 181.00965881347656 64102.78125 181.02462768554688 54666.57421875 181.0502166748047 9761979.0 181.07589721679688 64042.640625 181.09080505371094 64129.44140625 181.09820556640625 51062.20703125 181.1053466796875 57530.32421875 181.11270141601562 42673.69140625 181.23831176757812 21133.162109375 181.24481201171875 9858.296875 182.0541229248047 46613.93359375 186.27484130859375 5798.06298828125 192.15402221679688 10915.2060546875 195.39512634277344 6700.564453125 195.4552764892578 7701.20751953125 195.47999572753906 13853.986328125 195.49525451660156 19613.603515625 195.54771423339844 11274.3486328125 195.57469177246094 21101.916015625 195.59439086914062 7291.0576171875 195.6406707763672 14189.625 195.68917846679688 14317.8056640625 195.7488555908203 8614.4765625 195.76953125 10444.83203125 195.7853240966797 12174.2919921875 197.04510498046875 1772015.75 199.14297485351562 10384.470703125 199.9910430908203 14352.4140625 206.21873474121094 11027.5927734375 217.0173797607422 78881.21875 230.3710174560547 6702.96142578125 234.882568359375 5972.02880859375 242.9961395263672 23345.623046875 245.15786743164062 5010.66357421875 260.99371337890625 12585.4306640625 265.736572265625 6235.68603515625 270.9687805175781 19897.642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676289 PEPMASS=523.021179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676289 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676289 SCANS=390 130.85623168945312 3735.66357421875 130.94178771972656 7232.31591796875 130.9490509033203 9981.99609375 130.9639434814453 6037.79248046875 130.97640991210938 4955.3466796875 131.0129852294922 4951.59521484375 131.02333068847656 9434.9599609375 131.06761169433594 4128.26953125 131.0774688720703 5553.87158203125 131.1135711669922 3782.60009765625 137.06033325195312 8917.0390625 138.04638671875 4578.34814453125 138.05662536621094 4000.041015625 148.4204559326172 4068.6376953125 157.42913818359375 3439.3056640625 181.04994201660156 15769.771484375 192.14088439941406 8831.615234375 195.51734924316406 5030.47314453125 195.5977020263672 14115.583984375 195.6285400390625 7126.56982421875 195.6852264404297 10918.798828125 195.707275390625 7182.25390625 195.7290496826172 5982.26904296875 195.75448608398438 11684.69140625 195.79151916503906 3762.7470703125 195.83273315429688 8995.0927734375 195.9114227294922 5094.71923828125 197.04515075683594 4467.68359375 199.14500427246094 5526.685546875 199.9873504638672 8767.380859375 206.21737670898438 6673.77392578125 214.0824432373047 4605.2646484375 259.781982421875 5318.8759765625 260.6473083496094 4200.92626953125 260.6559753417969 6943.20947265625 260.88714599609375 11575.2021484375 260.8985900878906 19555.798828125 260.9253234863281 16900.15625 260.93701171875 26697.26953125 260.95013427734375 21806.25390625 260.96234130859375 22591.498046875 261.00665283203125 3777486.75 261.0520935058594 19503.205078125 261.0643615722656 27550.591796875 261.07769775390625 21577.31640625 261.09014892578125 21637.134765625 261.4873352050781 4821.6591796875 261.49774169921875 5507.94189453125 270.9493408203125 10716.2470703125 270.9748229980469 3492.81982421875 273.6123352050781 5766.4697265625 277.4716796875 4925.70068359375 281.40435791015625 4386.9521484375 281.8600769042969 4290.0595703125 282.8770446777344 4721.943359375 283.46551513671875 4674.9755859375 283.863037109375 16442.09765625 315.3326110839844 4825.1220703125 323.3123779296875 4432.44970703125 323.4786071777344 9240.5205078125 323.6158142089844 4340.63525390625 328.11895751953125 3980.9404296875 333.739501953125 5918.7861328125 340.8583068847656 9075.7216796875 340.8922424316406 12597.322265625 340.96307373046875 957797.625 341.1612243652344 27716.013671875 353.89141845703125 12076.3388671875 410.4449768066406 4943.60498046875 423.76556396484375 4459.875 443.0636291503906 179414.421875 463.9921875 11908.4326171875 481.6884765625 7661.1826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676290 PEPMASS=261.006714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676290 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676290 SCANS=497 61.4874382019043 4667.224609375 67.51419067382812 5255.494140625 70.51783752441406 7362.283203125 70.53141021728516 10104.0888671875 70.53478240966797 11969.3154296875 70.53929138183594 9054.005859375 70.54468536376953 14302.8818359375 70.54839324951172 15397.91796875 70.55225372314453 17233.53125 70.55633544921875 12395.169921875 70.56230926513672 26833.28125 70.57670593261719 8563.09375 70.58057403564453 18404.001953125 70.58686065673828 14775.75390625 70.59027099609375 11958.1953125 70.59478759765625 10864.580078125 70.60272979736328 13928.634765625 70.60762786865234 5111.716796875 70.61200714111328 6897.7265625 70.61417388916016 7293.09033203125 70.62030029296875 13947.689453125 70.63166046142578 13861.2451171875 70.63752746582031 5892.39697265625 70.64502716064453 7227.97216796875 70.64888000488281 9486.1181640625 70.66213989257812 6441.51025390625 70.66633605957031 6836.2626953125 79.95748138427734 27714.6015625 80.79735565185547 4814.77392578125 80.96530151367188 21196.228515625 82.2760238647461 5380.7470703125 83.55428314208984 5080.998046875 84.8670425415039 6330.5556640625 85.26728820800781 15567.46484375 85.2728042602539 6878.4580078125 91.05547332763672 13008.0390625 93.89543151855469 7523.45263671875 93.90057373046875 10171.0634765625 93.9269027709961 13321.44921875 93.93352508544922 9047.6181640625 93.94376373291016 12698.837890625 93.96227264404297 9649.384765625 93.9657211303711 10004.0068359375 93.97989654541016 11713.1376953125 93.99710845947266 6710.09375 94.00072479248047 7411.64306640625 94.00822448730469 9453.86328125 94.02024841308594 6218.8291015625 94.0252914428711 8038.32666015625 94.04638671875 7635.9169921875 94.05668640136719 7934.7724609375 94.06609344482422 7883.40185546875 94.07231903076172 7440.4658203125 94.08340454101562 5162.5283203125 95.05027770996094 115970.375 96.96013641357422 208370.75 107.05050659179688 12398.0830078125 109.0659408569336 91416.171875 111.0450439453125 31912.80859375 119.05022430419922 35511.20703125 124.01730346679688 11267.3662109375 125.02469635009766 26203.603515625 125.06072235107422 16759.943359375 131.13247680664062 7594.1708984375 131.1787567138672 8412.3369140625 131.18682861328125 11477.9052734375 131.20297241210938 11185.3271484375 131.22381591796875 6057.30517578125 131.23001098632812 6471.2646484375 131.24600219726562 9566.3759765625 131.26377868652344 12375.8740234375 131.29177856445312 12075.56640625 131.30532836914062 8201.22265625 131.33642578125 5602.6943359375 131.3480987548828 6335.41064453125 135.04510498046875 956529.25 136.92283630371094 9549.51171875 136.9326629638672 10606.5966796875 136.94271850585938 9882.0400390625 136.9471893310547 12693.228515625 136.9530792236328 8260.482421875 136.9568634033203 13104.2490234375 136.9622802734375 10401.576171875 136.96690368652344 12277.1630859375 136.97146606445312 16027.576171875 136.98574829101562 26502.001953125 136.99557495117188 22840.84765625 137.0007781982422 19966.419921875 137.00584411621094 20690.53125 137.01022338867188 28829.267578125 137.0155029296875 23852.58203125 137.02072143554688 26555.888671875 137.02484130859375 38488.84765625 137.02972412109375 40194.625 137.03500366210938 34303.9453125 137.03945922851562 42711.0703125 137.04417419433594 38700.84765625 137.06065368652344 7018009.5 137.07846069335938 40969.5546875 137.08326721191406 40086.953125 137.08773803710938 47364.01171875 137.0930938720703 32095.4296875 137.09768676757812 30981.9140625 137.1024169921875 31696.021484375 137.1073455810547 27731.85546875 137.11253356933594 21838.564453125 137.11692810058594 23554.96484375 137.1218719482422 20205.21484375 137.1311798095703 27057.5078125 137.13714599609375 12153.7783203125 137.141357421875 14102.798828125 137.14610290527344 15912.7236328125 137.1510772705078 13369.5341796875 137.15611267089844 11037.0322265625 137.1607666015625 12187.1376953125 137.16575622558594 11342.361328125 137.17034912109375 10760.7158203125 137.17556762695312 9087.25 137.1801300048828 10586.9677734375 137.42880249023438 6447.791015625 138.06434631347656 19000.970703125 141.9851531982422 5429.51513671875 144.89678955078125 5918.71923828125 153.05555725097656 936782.125 161.02452087402344 11136.279296875 163.0395965576172 83134.8046875 167.0303192138672 8704.2705078125 173.0277557373047 11470.58203125 179.03480529785156 681571.75 180.8554229736328 18342.873046875 180.86192321777344 7966.52197265625 180.9362335205078 27880.51953125 180.94332885742188 17367.552734375 180.97305297851562 39943.00390625 180.980224609375 29562.99609375 180.9875030517578 41675.60546875 181.009765625 51418.44140625 181.01705932617188 59393.73046875 181.02468872070312 50947.29296875 181.0501708984375 8731676.0 181.07614135742188 50821.1953125 181.08319091796875 57810.0390625 181.0907745361328 63082.828125 181.0980987548828 45509.7265625 181.1053009033203 47493.21875 181.12026977539062 38686.2578125 181.12745666503906 26827.197265625 181.76126098632812 12214.0009765625 182.05377197265625 24582.94921875 192.1556854248047 10049.43359375 195.9100341796875 7660.58642578125 195.93092346191406 8596.4013671875 195.9435272216797 14902.912109375 195.9580078125 11275.46875 195.9921417236328 11090.6279296875 196.01806640625 9779.2099609375 196.0383758544922 11645.5791015625 196.0897674560547 10064.6904296875 196.12384033203125 12267.3447265625 196.14791870117188 12361.8994140625 196.28688049316406 6393.54052734375 197.0450439453125 1570939.5 199.15147399902344 11204.3154296875 199.9987335205078 13214.001953125 206.20938110351562 11240.1162109375 217.0167999267578 72578.25 220.69976806640625 6041.572265625 242.99559020996094 16436.509765625 260.9832458496094 12227.72265625 270.9716796875 15714.0546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676291 PEPMASS=523.021179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676291 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676291 SCANS=391 131.1221466064453 4884.68408203125 131.13177490234375 5223.75341796875 131.1647186279297 10927.275390625 131.1912384033203 5552.37890625 131.22166442871094 8140.45068359375 131.27142333984375 5174.1708984375 131.31436157226562 5220.12841796875 131.3271942138672 6072.9013671875 137.06039428710938 8346.626953125 144.37237548828125 3954.90185546875 163.05410766601562 4705.27734375 181.0496368408203 17254.322265625 192.04415893554688 5161.6826171875 195.8434600830078 4446.28369140625 195.88531494140625 6461.09765625 195.93678283691406 11167.830078125 195.98306274414062 7435.0185546875 196.01133728027344 5761.90087890625 196.0331573486328 8962.0693359375 196.11952209472656 9191.6611328125 196.15866088867188 5693.0146484375 196.20040893554688 5728.0361328125 196.31692504882812 4592.0908203125 197.0455322265625 6403.73876953125 199.15029907226562 5460.3115234375 199.99595642089844 10098.1142578125 206.21376037597656 7830.71533203125 213.96627807617188 3894.715087890625 229.0232391357422 3990.268310546875 235.85044860839844 5974.86279296875 247.5171661376953 4085.742919921875 260.9249267578125 17613.4375 260.9371643066406 23591.396484375 260.9501953125 26220.708984375 260.96234130859375 17817.181640625 261.006591796875 3654284.5 261.05145263671875 24461.11328125 261.0646057128906 23704.623046875 261.0777587890625 20930.59375 261.0898742675781 22415.900390625 261.1032409667969 16141.501953125 261.1156005859375 15900.3984375 273.61383056640625 5575.23779296875 275.61431884765625 4053.66162109375 283.8620300292969 15812.7412109375 284.0572204589844 4314.595703125 300.5062255859375 4478.56103515625 303.7153015136719 4307.298828125 323.90093994140625 4568.564453125 323.9657897949219 5726.60791015625 324.09814453125 8223.58984375 340.89349365234375 14484.0380859375 340.9630126953125 942457.3125 341.107177734375 27734.12109375 353.54937744140625 4391.3876953125 353.5907287597656 4212.8544921875 353.6746826171875 4432.50244140625 353.7213439941406 6344.1845703125 443.0637512207031 191884.53125 463.9862060546875 10859.03515625 475.0400085449219 7629.8271484375 475.998291015625 3697.791259765625 481.3605651855469 5275.25390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676292 PEPMASS=261.006653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676292 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676292 SCANS=483 60.93012237548828 5111.0595703125 70.39738464355469 11343.3359375 70.40096282958984 13674.916015625 70.40508270263672 11381.4091796875 70.41001892089844 16461.67578125 70.4178237915039 24426.162109375 70.42353820800781 6489.333984375 70.42732238769531 12110.18359375 70.43083953857422 13885.1181640625 70.4352798461914 13592.8017578125 70.4400405883789 9426.9267578125 70.44568634033203 13554.8076171875 70.44831085205078 17968.591796875 70.461181640625 9660.3193359375 70.46514892578125 12428.7587890625 70.4790267944336 16797.66015625 70.48619079589844 9547.80859375 70.48963928222656 9584.00390625 70.49635314941406 13953.67578125 70.50283813476562 8403.0 70.51338195800781 7029.16650390625 70.52066802978516 7479.38037109375 70.52351379394531 5281.02685546875 70.96593475341797 6260.35986328125 74.1354751586914 4952.38623046875 74.2189712524414 5393.0126953125 79.95764923095703 25197.064453125 80.96530151367188 24922.8828125 85.2663345336914 7819.33154296875 85.27264404296875 17367.82421875 91.0555419921875 11297.10546875 93.03459930419922 9138.4248046875 93.72036743164062 5591.162109375 93.74120330810547 7597.20849609375 93.74665069580078 15549.8046875 93.75984954833984 8674.767578125 93.76522064208984 8958.7890625 93.77190399169922 11544.5439453125 93.78107452392578 9203.1962890625 93.78717803955078 9877.9765625 93.79231262207031 10093.5390625 93.80307006835938 6696.36962890625 93.81843566894531 9280.482421875 93.84015655517578 6949.158203125 93.8504409790039 8469.5634765625 93.86660766601562 7556.07080078125 93.87702941894531 8184.791015625 95.05034637451172 123527.0859375 96.96021270751953 218611.484375 106.00666046142578 4579.55322265625 107.05020141601562 9903.119140625 109.06592559814453 104151.7890625 111.0452880859375 36736.38671875 119.05023956298828 28074.3671875 121.39495849609375 5126.87060546875 124.0165023803711 14641.853515625 125.0245590209961 24453.201171875 125.0608901977539 16350.654296875 127.09791564941406 5691.322265625 130.93218994140625 15859.232421875 130.9557647705078 8906.04296875 130.9710693359375 9283.6318359375 130.98939514160156 7379.5703125 130.99972534179688 8388.978515625 131.0236053466797 7646.3310546875 131.04049682617188 6443.919921875 131.0685577392578 8492.814453125 131.07986450195312 4735.759765625 135.0452423095703 1040620.9375 136.8941192626953 7761.82958984375 136.89889526367188 11383.427734375 136.90956115722656 6382.8076171875 136.91314697265625 11943.447265625 136.93740844726562 14088.0439453125 136.9518585205078 16325.564453125 136.96157836914062 18432.193359375 136.96774291992188 11562.669921875 136.97129821777344 19296.013671875 136.9776611328125 12547.9443359375 136.98097229003906 23261.970703125 136.9906463623047 27769.828125 136.99652099609375 16279.3857421875 137.000732421875 22822.48046875 137.0054931640625 27477.875 137.0107421875 25411.298828125 137.01510620117188 34092.21875 137.02029418945312 31713.927734375 137.02496337890625 37448.4921875 137.02993774414062 39439.94921875 137.0347137451172 46983.34765625 137.03933715820312 53508.546875 137.0442657470703 35975.06640625 137.06072998046875 7620052.0 137.07833862304688 50672.6171875 137.08335876464844 42617.7578125 137.08798217773438 45097.08984375 137.0928192138672 40378.9765625 137.09762573242188 37936.015625 137.1025390625 32274.873046875 137.10757446289062 26478.197265625 137.1121368408203 28799.044921875 137.11709594726562 25015.92578125 137.12220764160156 20404.0703125 137.12660217285156 24919.138671875 137.13229370117188 16230.087890625 137.13621520996094 23224.943359375 137.14183044433594 13475.5048828125 137.14602661132812 18100.689453125 137.1513671875 13433.876953125 137.15579223632812 16085.5439453125 137.16091918945312 13669.8515625 137.16552734375 13130.404296875 137.17112731933594 9549.552734375 137.17510986328125 14597.712890625 137.18580627441406 7522.880859375 137.189697265625 11838.1748046875 137.20013427734375 7424.322265625 137.204345703125 10709.798828125 137.21876525878906 14090.990234375 137.52749633789062 5945.1279296875 138.0637664794922 57262.0546875 138.13706970214844 6272.669921875 145.41404724121094 4961.71240234375 145.67127990722656 5293.7890625 150.91067504882812 6327.9111328125 153.03025817871094 8683.3779296875 153.05564880371094 1039148.1875 156.126953125 5129.5302734375 161.02500915527344 5471.65869140625 163.0399932861328 96399.3515625 167.04481506347656 7754.7509765625 173.41200256347656 7595.6865234375 179.03492736816406 710935.125 180.34814453125 11921.3193359375 180.8039093017578 15264.54296875 180.81007385253906 6249.8447265625 180.82603454589844 16980.61328125 180.8323211669922 6844.52734375 180.96571350097656 33994.828125 180.972900390625 26988.96875 180.98020935058594 43448.953125 180.9877166748047 43794.4765625 180.99501037597656 41438.23046875 181.00230407714844 52828.421875 181.00975036621094 55151.19140625 181.01710510253906 63941.30078125 181.02444458007812 48598.1015625 181.03138732910156 24962.875 181.05027770996094 8841747.0 181.07595825195312 50994.95703125 181.0832977294922 59120.23046875 181.09066772460938 52859.37109375 181.1055450439453 46809.73828125 181.1126708984375 40581.72265625 181.1497802734375 33151.27734375 181.15676879882812 22027.2578125 181.1792449951172 24572.517578125 181.18634033203125 17172.3046875 181.75653076171875 9489.755859375 182.05386352539062 62399.5625 189.59967041015625 4676.54736328125 192.14764404296875 10580.888671875 195.56813049316406 11036.83203125 195.61276245117188 7903.5068359375 195.643798828125 14263.703125 195.67291259765625 8101.5126953125 195.6932830810547 8816.4150390625 195.7350311279297 10456.9873046875 195.78524780273438 6096.43505859375 195.81686401367188 9703.2490234375 195.94647216796875 6579.400390625 197.04513549804688 1576307.625 198.0486297607422 6207.6201171875 198.38072204589844 4800.36669921875 199.15235900878906 7174.38916015625 200.00099182128906 11572.25390625 201.99417114257812 9282.4296875 214.0930938720703 6301.16796875 214.43324279785156 5675.10302734375 217.0170440673828 61221.04296875 242.99569702148438 21031.048828125 261.00439453125 8228.48046875 262.0104064941406 56992.28515625 270.9583740234375 15535.75390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676293 PEPMASS=523.021118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676293 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676293 SCANS=387 130.78549194335938 6386.5390625 130.79624938964844 10161.443359375 130.81983947753906 8874.4892578125 130.83380126953125 5971.095703125 130.84487915039062 4147.7919921875 130.88818359375 8006.7080078125 130.94680786132812 6699.49169921875 130.97714233398438 5200.45361328125 133.04087829589844 4391.70654296875 158.66989135742188 3936.41064453125 181.04998779296875 11140.9921875 182.76400756835938 4179.130859375 192.1024169921875 5061.81884765625 192.1374969482422 5587.146484375 195.36495971679688 10075.5810546875 195.388671875 8569.658203125 195.41043090820312 8093.0390625 195.44252014160156 10663.8212890625 195.4711456298828 8957.595703125 195.48800659179688 4277.509765625 195.50064086914062 4975.2177734375 195.5331573486328 8627.041015625 195.5639190673828 7654.75830078125 195.6179656982422 7450.07568359375 195.6956329345703 6258.31396484375 195.71917724609375 4173.8955078125 199.14630126953125 6701.11962890625 200.0001220703125 10265.1513671875 206.23312377929688 4457.01171875 249.93505859375 4331.4716796875 260.7987060546875 5480.25830078125 260.8094787597656 11930.7451171875 260.82415771484375 5740.49609375 260.8347473144531 12426.994140625 260.9248046875 17482.658203125 260.9381103515625 18059.822265625 260.9495849609375 32025.041015625 260.9640808105469 10086.4794921875 261.00653076171875 3471998.25 261.05133056640625 26905.48046875 261.0658874511719 16178.380859375 261.0769958496094 24287.21484375 261.09027099609375 18852.2265625 261.10284423828125 16135.0576171875 270.93121337890625 7195.87744140625 277.4154052734375 4693.421875 283.5854187011719 4894.64013671875 283.8634948730469 14569.62890625 322.9538269042969 4932.955078125 323.0617370605469 6470.9775390625 323.11968994140625 5201.2841796875 323.25628662109375 3989.322021484375 324.66497802734375 4335.236328125 340.8194274902344 6352.28857421875 340.8329772949219 4183.2783203125 340.9160461425781 8463.8974609375 340.9629211425781 911977.9375 341.0070495605469 6984.9599609375 341.14752197265625 26148.94140625 341.35992431640625 4874.15380859375 349.0105285644531 7397.25341796875 353.6614685058594 4304.94775390625 353.81884765625 7160.61083984375 353.8694763183594 8744.7236328125 443.06396484375 181956.1875 464.0193786621094 10622.087890625 475.0381774902344 6432.658203125 481.65032958984375 8188.34912109375 508.9108581542969 4521.2685546875 526.3853759765625 4106.94384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676294 PEPMASS=261.008026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676294 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676294 SCANS=393 60.48788070678711 40128.16015625 66.30155944824219 43187.7421875 70.76789855957031 46817.8203125 70.77194213867188 60389.33203125 70.77680969238281 60921.42578125 70.78443145751953 97477.3828125 70.78952026367188 176998.859375 70.79396057128906 100616.1875 70.7975845336914 103807.9765625 70.80134582519531 84316.4375 70.80608367919922 174791.328125 70.81490325927734 184898.890625 70.81898498535156 167930.484375 70.82417297363281 162505.9375 70.83613586425781 54350.9609375 70.84610748291016 57976.71875 70.84957122802734 91397.3359375 70.85395050048828 74668.921875 70.86282348632812 67426.8984375 70.86709594726562 127707.4609375 70.87110137939453 116418.6015625 70.8824234008789 85102.65625 70.88827514648438 65750.7578125 70.906005859375 51151.57421875 70.91607666015625 49194.07421875 70.9183349609375 41458.30859375 76.4706039428711 56092.4140625 77.82734680175781 37212.16015625 79.95760345458984 108151.203125 80.96577453613281 96217.171875 82.60049438476562 51961.67578125 85.17928314208984 47538.2890625 85.27400970458984 168361.21875 87.30780029296875 45085.7890625 89.39241790771484 42142.625 89.43399810791016 52128.77734375 91.0554428100586 45902.05859375 94.2321548461914 51873.25390625 94.23893737792969 116520.234375 94.24610900878906 107070.4375 94.2518310546875 66633.0078125 94.25672912597656 51908.703125 94.26017761230469 58656.2890625 94.26506805419922 93115.4765625 94.27124786376953 73312.8359375 94.27850341796875 120339.75 94.2845230102539 78834.90625 94.29263305664062 83058.34375 94.29833984375 46288.7421875 94.302978515625 41996.46484375 94.33187103271484 92518.265625 94.3577880859375 99470.421875 94.4124984741211 60257.8046875 95.05072784423828 448338.5 96.96056365966797 938807.0625 108.19859313964844 46663.05078125 109.06645202636719 445609.84375 111.04570007324219 120971.4765625 111.72833251953125 38916.55078125 119.05049133300781 65149.81640625 122.5823745727539 43169.27734375 124.01741790771484 63786.828125 125.0253677368164 76286.296875 131.62094116210938 86610.828125 131.65199279785156 68418.875 131.66310119628906 129547.296875 131.68576049804688 65941.765625 131.70643615722656 53642.1484375 131.71861267089844 78208.9921875 131.7628173828125 99745.75 131.8074493408203 51558.16015625 132.11192321777344 41940.65234375 135.0457000732422 3877695.0 135.28457641601562 41125.578125 137.02105712890625 95804.234375 137.02503967285156 152727.609375 137.04006958007812 157590.28125 137.04461669921875 204783.265625 137.061279296875 27980634.0 137.07875061035156 121294.109375 137.08334350585938 202067.171875 153.0562744140625 3731498.75 163.0410614013672 292160.84375 179.03550720214844 2855444.0 179.6100311279297 38808.15234375 179.61460876464844 37675.22265625 180.97357177734375 163423.890625 180.9806365966797 136511.28125 180.9955596923828 210447.09375 181.0026397705078 184330.421875 181.01022338867188 218577.421875 181.0173797607422 204821.046875 181.0251007080078 250472.15625 181.05101013183594 35999188.0 181.07591247558594 174691.96875 181.08384704589844 237662.390625 181.0912322998047 247883.125 181.09823608398438 172791.171875 196.59312438964844 55383.91015625 196.61602783203125 51980.5390625 196.63734436035156 87003.6796875 196.6717529296875 142709.3125 196.69229125976562 80715.234375 196.70899963378906 64093.390625 196.75196838378906 94164.921875 196.77059936523438 104895.5 196.79690551757812 73248.5078125 196.83111572265625 107283.296875 196.8536834716797 97039.1484375 196.90989685058594 77695.8984375 197.0459442138672 6740334.5 199.94866943359375 121831.8984375 201.99501037597656 49071.7734375 203.9387969970703 42424.1796875 215.7070770263672 46943.14453125 217.01780700683594 336887.8125 220.42633056640625 40875.6640625 222.039794921875 48897.00390625 260.99169921875 80497.984375 271.2200622558594 53216.93359375 271.32244873046875 112703.859375 271.3675842285156 54350.68359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676295 PEPMASS=523.023438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676295 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676295 SCANS=366 131.60302734375 3943.399169921875 131.64532470703125 7668.33544921875 131.66900634765625 4767.0341796875 131.69483947753906 6714.9228515625 131.72860717773438 7917.3525390625 131.74305725097656 5931.8076171875 131.75570678710938 6240.330078125 131.83950805664062 4125.08154296875 137.0576171875 8836.130859375 148.68487548828125 4315.59716796875 181.05020141601562 9874.771484375 182.7611083984375 4367.2265625 191.076904296875 9337.3701171875 191.09268188476562 14168.4765625 191.1128692626953 17093.89453125 191.1494903564453 8516.7158203125 192.27890014648438 6184.08154296875 196.63790893554688 6555.81005859375 196.6482696533203 6127.39111328125 196.68251037597656 6001.353515625 196.7217559814453 6507.0361328125 196.73110961914062 9494.376953125 196.7672882080078 7501.7734375 196.77883911132812 12492.46875 196.80694580078125 8945.06640625 196.83447265625 5387.69384765625 196.8669891357422 8427.2451171875 196.95240783691406 7372.15771484375 197.04725646972656 5298.6025390625 199.1172332763672 7433.50439453125 199.94725036621094 7351.58251953125 206.21282958984375 4010.0380859375 206.2244873046875 3716.9521484375 216.76390075683594 5053.0107421875 260.9126892089844 23477.3046875 260.9249267578125 22861.5078125 260.9381408691406 25142.583984375 260.9503479003906 32850.44921875 260.9786682128906 14154.6083984375 261.0077209472656 4360598.0 261.052001953125 24474.302734375 261.0784606933594 26074.072265625 261.0906066894531 30510.986328125 261.1034240722656 17131.654296875 261.8608703613281 4145.8349609375 261.86895751953125 4046.998291015625 271.14154052734375 7593.3662109375 279.02740478515625 4118.3857421875 279.1238708496094 5883.33740234375 283.8629455566406 13727.7451171875 325.18328857421875 5258.86865234375 325.2628479003906 5262.49951171875 325.4510803222656 4991.00634765625 325.6268310546875 4407.7763671875 340.7472839355469 4692.78076171875 340.76123046875 5743.2109375 340.7803955078125 5798.31689453125 340.87945556640625 17825.23828125 340.9644775390625 1351329.375 341.0332336425781 12617.439453125 341.05572509765625 14099.4794921875 341.1065673828125 26579.470703125 354.1423034667969 9583.5146484375 404.08416748046875 4752.48779296875 410.72113037109375 5006.3857421875 443.06573486328125 275703.8125 463.9843444824219 7545.8408203125 464.02655029296875 5667.080078125 482.02899169921875 7065.38134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676296 PEPMASS=545.00531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676296 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676296 SCANS=479 160.21029663085938 4080.1279296875 191.0750732421875 7200.1279296875 191.10195922851562 15662.1689453125 191.1215362548828 14569.0810546875 191.13917541503906 10950.287109375 192.281982421875 9412.294921875 196.538818359375 6879.1396484375 196.55555725097656 9898.1123046875 196.59243774414062 4520.68359375 196.59815979003906 4704.1357421875 196.6178436279297 10352.953125 196.6400604248047 5771.0419921875 196.68170166015625 9696.517578125 196.71621704101562 8455.134765625 196.7512664794922 6773.9453125 196.7931671142578 6113.232421875 196.81393432617188 6170.310546875 196.8321990966797 6471.38330078125 196.8915252685547 4611.57470703125 199.115234375 8304.9091796875 199.94749450683594 7493.70263671875 260.99169921875 7342.99951171875 271.14892578125 12416.541015625 273.611572265625 6788.5419921875 281.1597900390625 4438.50927734375 283.8636779785156 17354.322265625 319.5586242675781 3840.411376953125 325.0424499511719 6244.380859375 325.2252502441406 5209.5439453125 340.8841247558594 9985.2470703125 341.1006774902344 30192.712890625 354.1541442871094 13409.650390625 410.7371520996094 5082.5869140625 463.9829406738281 12446.40234375 472.2247009277344 4585.9560546875 475.30108642578125 6671.4482421875 482.0389709472656 7928.65185546875 487.32183837890625 5069.76708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676297 PEPMASS=261.008148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676297 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676297 SCANS=384 64.93517303466797 75097.5078125 70.64208221435547 104703.25 70.6458740234375 80707.9296875 70.65507507324219 120950.734375 70.65959167480469 145438.328125 70.6626205444336 181682.03125 70.66828155517578 230781.34375 70.6728286743164 185771.328125 70.67745971679688 295809.15625 70.68463134765625 173302.953125 70.68683624267578 179504.4375 70.6906509399414 168927.078125 70.69432067871094 168167.5 70.6999740600586 135588.3125 70.70491790771484 241717.96875 70.71139526367188 224989.296875 70.72224426269531 102961.1328125 70.72394561767578 96027.0703125 70.7302474975586 137947.03125 70.74122619628906 173718.796875 70.74368286132812 140365.125 70.74829864501953 93369.046875 70.75827026367188 140899.03125 70.76167297363281 158766.015625 70.77888488769531 143239.25 72.90460205078125 65918.4609375 80.96562194824219 123738.953125 85.26461029052734 77101.859375 85.27442169189453 213901.609375 85.28468322753906 68415.4296875 88.49944305419922 86314.1875 88.75455474853516 68059.8046875 94.09152221679688 201674.625 94.09831237792969 195486.921875 94.10616302490234 68866.90625 94.11100769042969 181564.640625 94.11730194091797 131779.234375 94.12606048583984 128336.3203125 94.13163757324219 165317.078125 94.1423110961914 115523.796875 94.1507797241211 108165.2421875 94.16373443603516 78603.6484375 94.17207336425781 81149.8828125 94.18466186523438 64224.81640625 94.18901062011719 141455.984375 94.21514129638672 144498.6875 94.22148895263672 82473.6015625 94.24275207519531 90294.4453125 95.05049896240234 572349.6875 96.96049499511719 1200813.75 98.8435287475586 65625.1171875 108.67076873779297 75658.46875 109.0663070678711 485724.65625 111.04569244384766 100899.5 119.05057525634766 161173.203125 122.03727722167969 80522.765625 123.09915161132812 66040.1484375 125.0247802734375 133144.171875 125.06124877929688 90429.6328125 128.58633422851562 69446.8359375 131.16287231445312 72359.28125 131.416259765625 148141.96875 131.4381866455078 166367.609375 131.45980834960938 145668.09375 131.47264099121094 79455.7265625 131.49354553222656 75593.390625 131.50613403320312 88844.5234375 131.51449584960938 64363.13671875 131.52334594726562 130588.03125 131.56784057617188 106266.140625 135.045654296875 5101954.0 137.02076721191406 134917.96875 137.025146484375 202098.1875 137.03509521484375 191365.109375 137.0396728515625 250703.578125 137.06124877929688 37106752.0 137.07870483398438 184940.140625 137.08331298828125 253028.859375 137.08859252929688 176288.4375 137.09300231933594 210537.296875 138.0637969970703 69677.125 153.0561981201172 5397986.5 163.0404052734375 493282.9375 164.47303771972656 84045.46875 167.0425262451172 87960.40625 179.03546142578125 3985089.25 181.01759338378906 340422.78125 181.0245819091797 234969.96875 181.05096435546875 51020384.0 181.06869506835938 261856.671875 181.0762481689453 330510.6875 181.08360290527344 286036.375 181.09861755371094 331203.90625 181.1057586669922 229407.015625 181.1133575439453 257561.734375 181.12010192871094 154599.46875 191.0034942626953 80732.6640625 192.20559692382812 96507.4140625 192.21829223632812 106846.8984375 196.29002380371094 139834.734375 196.3131561279297 134350.53125 196.333251953125 150973.90625 196.37059020996094 219472.09375 196.4282684326172 93604.7265625 196.47288513183594 179548.859375 196.4860076904297 108238.046875 196.5468292236328 115214.375 197.0458984375 9331615.0 199.0677032470703 75734.5546875 199.11778259277344 105537.5078125 199.9403533935547 132512.421875 204.76600646972656 64190.47265625 214.15696716308594 74257.84375 217.0184783935547 437325.5625 242.99755859375 150418.0625 261.003662109375 106769.46875 261.0697021484375 73394.375 264.2886962890625 81776.8515625 271.03863525390625 107009.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676298 PEPMASS=523.023743 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676298 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676298 SCANS=407 131.19297790527344 3837.820556640625 131.21473693847656 3862.305908203125 131.35995483398438 4271.3671875 131.3859405517578 6591.8330078125 131.39378356933594 11173.2578125 131.40309143066406 5730.22705078125 131.43798828125 7634.640625 131.4485321044922 6396.8203125 131.4703369140625 5402.07470703125 131.48483276367188 4869.38232421875 131.49819946289062 5214.2763671875 141.8853302001953 3846.26220703125 167.0428466796875 4389.4794921875 167.6796417236328 4368.89501953125 181.0511932373047 5407.56103515625 186.65496826171875 4991.3701171875 191.07992553710938 9409.11328125 191.09825134277344 13130.177734375 191.1073455810547 13195.078125 191.12550354003906 12132.638671875 191.143798828125 7125.81884765625 192.28375244140625 5987.701171875 196.26123046875 9767.783203125 196.2745819091797 9252.96484375 196.33409118652344 11560.3037109375 196.400390625 5814.7958984375 196.4324188232422 10869.4521484375 196.45314025878906 5445.791015625 196.48214721679688 5272.18212890625 196.51271057128906 7253.5078125 196.75177001953125 4387.8134765625 197.04649353027344 4555.7177734375 199.94163513183594 9384.296875 206.19537353515625 3670.50244140625 206.22512817382812 5435.673828125 206.2657470703125 4227.16796875 216.00143432617188 4857.93505859375 260.91253662109375 23862.99609375 260.9252624511719 18309.236328125 260.9378356933594 30544.595703125 260.95050048828125 23065.9453125 261.0077819824219 4076092.75 261.05242919921875 21467.060546875 261.06524658203125 29331.578125 271.0998840332031 5337.1748046875 271.1546630859375 5287.095703125 283.864013671875 18088.05859375 324.7474365234375 5576.72509765625 340.8597412109375 10404.095703125 340.8855895996094 5795.9755859375 340.91497802734375 8504.9833984375 340.964599609375 1275400.5 341.04913330078125 35488.5859375 341.0835876464844 9234.2373046875 341.1629638671875 6809.34619140625 341.1768798828125 3629.409912109375 353.08642578125 3726.427978515625 353.1119384765625 3644.61083984375 354.1016540527344 5166.701171875 354.1443176269531 7392.84326171875 443.06573486328125 269273.84375 464.0114440917969 9107.96875 481.99798583984375 6937.11474609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676299 PEPMASS=261.008026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676299 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676299 SCANS=392 65.98473358154297 44179.96484375 70.63191223144531 61961.4296875 70.63651275634766 174677.828125 70.64881896972656 64897.6875 70.65384674072266 288019.875 70.66161346435547 133719.6875 70.66751098632812 122968.1484375 70.67169952392578 109533.2578125 70.67760467529297 116428.1875 70.68140411376953 109177.734375 70.68585968017578 174479.46875 70.69248962402344 91392.296875 70.69629669189453 139651.421875 70.70120239257812 97418.4453125 70.7099609375 122237.671875 70.71553802490234 113464.4296875 70.72840118408203 63146.9765625 70.73408508300781 104709.546875 70.74237823486328 65721.25 70.75163269042969 82192.1953125 70.7685317993164 55405.75390625 70.96572875976562 69844.5703125 76.372314453125 47141.578125 79.05904388427734 53504.69140625 79.9573974609375 65024.828125 81.48326873779297 40634.74609375 85.26536560058594 158423.21875 88.49755859375 68251.0546875 89.88762664794922 48751.40625 94.03287506103516 79390.0546875 94.03851318359375 75319.5390625 94.05906677246094 183188.984375 94.06571197509766 142035.0 94.08052062988281 108055.984375 94.08672332763672 109604.9765625 94.09725189208984 122335.453125 94.11876678466797 81030.40625 94.12390899658203 57570.2265625 94.13270568847656 65122.703125 94.14806365966797 79451.890625 94.15725708007812 102390.0703125 94.17585754394531 59439.25 94.18313598632812 64204.5625 94.21001434326172 78152.7734375 95.05078887939453 368233.46875 95.74809265136719 50569.421875 96.9605484008789 966009.875 109.06643676757812 322222.78125 111.04564666748047 130883.4453125 119.0510482788086 114314.171875 125.0247802734375 95154.6640625 131.21812438964844 83984.6875 131.3594970703125 64769.4609375 131.369873046875 105772.2578125 131.4119110107422 96724.734375 131.44207763671875 75582.5859375 131.4572296142578 68303.9375 131.46405029296875 74204.1796875 131.47891235351562 71040.2734375 131.50917053222656 101300.515625 131.5233917236328 48843.890625 133.00709533691406 52596.8828125 135.04571533203125 3442920.0 137.0257568359375 96689.3828125 137.02993774414062 165507.28125 137.0449676513672 112098.1171875 137.06130981445312 25956626.0 137.0783233642578 167824.171875 137.0837860107422 131889.921875 137.0881805419922 178966.609375 153.05624389648438 3418903.25 163.04049682617188 344197.03125 171.1079864501953 53189.4921875 179.03553771972656 2647292.5 180.98089599609375 164372.53125 180.98789978027344 132127.125 180.99562072753906 145702.875 181.0028533935547 220660.546875 181.00975036621094 171047.828125 181.0177764892578 258186.8125 181.02426147460938 136910.3125 181.05104064941406 34604648.0 181.06895446777344 216484.515625 181.07635498046875 214454.53125 181.08349609375 190395.109375 181.09149169921875 260855.515625 181.09805297851562 150300.359375 181.1060791015625 222137.671875 181.11244201660156 129813.6796875 181.22439575195312 81979.3046875 186.8174285888672 53300.28125 190.94090270996094 56197.5703125 192.28170776367188 112653.0703125 193.73585510253906 55365.703125 196.2227783203125 108644.5859375 196.24276733398438 81359.5546875 196.30111694335938 145937.921875 196.3320770263672 73739.0390625 196.3554229736328 80727.8046875 196.40109252929688 145314.890625 196.44317626953125 93683.0078125 196.47813415527344 111696.4765625 196.5566864013672 50133.91015625 197.0459747314453 6363722.0 199.11936950683594 76375.171875 199.94041442871094 130800.59375 201.12594604492188 44076.56640625 206.23594665527344 80360.6015625 206.2756805419922 55458.51171875 214.24562072753906 51496.75 216.09588623046875 54318.8671875 217.01803588867188 310879.46875 228.26893615722656 50310.09375 229.85081481933594 54270.58203125 261.0192565917969 107182.1171875 271.1479797363281 127720.03125 END IONS BEGIN IONS TITLE=CCMSLIB00006676300 PEPMASS=523.023865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676300 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676300 SCANS=390 131.21884155273438 6814.005859375 131.37838745117188 10127.8662109375 131.42324829101562 8665.03125 131.44595336914062 5068.75244140625 131.4545440673828 5719.14453125 131.47132873535156 6991.90185546875 131.4888458251953 4847.9853515625 135.4730682373047 3848.30419921875 137.0531005859375 3395.390625 137.0603485107422 8255.650390625 146.15086364746094 3829.245849609375 167.04893493652344 5821.4990234375 173.53492736816406 4581.2587890625 177.13449096679688 3861.28515625 181.05120849609375 8325.1708984375 192.28463745117188 8205.7412109375 196.2356414794922 9213.8427734375 196.25357055664062 10672.50390625 196.3179931640625 11242.59375 196.33729553222656 7192.4326171875 196.35906982421875 3651.08642578125 196.4068145751953 10051.75390625 196.49118041992188 7301.55712890625 199.4594268798828 4431.1064453125 199.85855102539062 4096.7587890625 199.94178771972656 8391.255859375 206.23190307617188 6934.3037109375 214.24180603027344 5154.93359375 260.65911865234375 6456.88818359375 260.6694030761719 6467.5576171875 260.938232421875 23908.78515625 260.9503173828125 28397.078125 260.9773254394531 11224.3564453125 261.0078125 3977677.5 261.03814697265625 10967.8330078125 261.0522155761719 23917.88671875 261.0655517578125 23737.359375 261.07806396484375 30223.533203125 261.0906982421875 17186.998046875 271.15032958984375 10921.3916015625 281.03515625 4500.0029296875 283.8642272949219 16526.73828125 323.2777099609375 3699.092529296875 324.54632568359375 5775.3701171875 324.6254577636719 6728.380859375 340.8593444824219 7126.8359375 340.8731994628906 5339.927734375 340.9000244140625 11909.4833984375 340.964599609375 1227299.875 341.07171630859375 32179.255859375 341.12359619140625 7954.552734375 354.15460205078125 14003.8046875 383.72467041015625 5181.43017578125 384.5177307128906 6444.830078125 443.06591796875 260317.15625 464.02630615234375 10035.8642578125 472.2051696777344 4285.84228515625 482.0447998046875 8932.4716796875 534.1088256835938 3763.7783203125 534.1712646484375 3674.749755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676301 PEPMASS=545.003845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_35_Dihydroxy_phenyl_propanoic_acid_3Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=35_Dihydroxy_phenyl_propanoic_acid_3 Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(=O)CCC1=CC(O)=CC(OS(O)(=O)=O)=C1 INCHI=InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15) INCHIAUX=QAWYVDUSIDSFJS-UHFFFAOYSA-N PUBMED=71316268.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676301 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676301 SCANS=476 144.90882873535156 3558.45263671875 167.0417938232422 6436.376953125 189.87704467773438 3926.3828125 191.08702087402344 12150.2421875 191.10252380371094 16793.923828125 191.11251831054688 16274.546875 191.13046264648438 13433.541015625 192.26950073242188 6339.4697265625 196.1209716796875 6347.7421875 196.1708984375 8430.1142578125 196.20567321777344 8604.71484375 196.2228546142578 6652.65576171875 196.2444610595703 10561.4326171875 196.26718139648438 7441.00439453125 196.28353881835938 4262.00244140625 196.29005432128906 3388.801025390625 196.3211212158203 5825.328125 196.3445587158203 9434.4296875 196.36605834960938 5875.6005859375 196.3754119873047 5670.16455078125 196.40586853027344 5979.84716796875 199.11570739746094 5733.560546875 199.9440155029297 8584.01953125 206.2250518798828 5939.28955078125 236.82232666015625 5081.56103515625 261.0047607421875 11569.486328125 262.0112609863281 12102.640625 271.1340026855469 9336.72265625 279.5303039550781 4637.88037109375 283.8637390136719 21949.576171875 324.34613037109375 5176.9501953125 324.55322265625 5958.64501953125 340.901123046875 9544.490234375 341.08636474609375 5942.90185546875 341.13470458984375 25442.2734375 354.1361999511719 12791.0849609375 440.8702392578125 4275.6328125 448.3277282714844 4264.96826171875 452.9346008300781 4366.9482421875 454.9941101074219 4078.18115234375 464.0022888183594 13009.3671875 482.0130615234375 8887.6904296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676302 PEPMASS=115.076668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676302 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676302 SCANS=797 54.32062911987305 10117.779296875 54.32310485839844 15643.9521484375 54.326011657714844 8592.7119140625 54.329978942871094 5991.08984375 54.33249282836914 22150.046875 54.3349609375 26097.568359375 54.341373443603516 21652.09375 54.344512939453125 28521.4609375 54.347145080566406 29072.15234375 54.35308074951172 43534.78515625 54.35731506347656 11715.19140625 54.36003494262695 21242.751953125 54.363468170166016 16828.38671875 54.36627197265625 15254.7841796875 54.37015151977539 18571.76171875 54.37319564819336 17303.240234375 54.37605285644531 26105.068359375 54.38031768798828 14459.9423828125 54.38361740112305 9215.51171875 54.387725830078125 22483.083984375 54.39223861694336 16925.87109375 54.39731216430664 7336.4248046875 54.39997100830078 14400.869140625 54.403350830078125 10860.3388671875 54.408878326416016 11128.1279296875 54.41201400756836 17001.791015625 54.41435241699219 11463.951171875 54.41734313964844 5352.91845703125 54.42055130004883 10883.4501953125 54.423667907714844 14002.6787109375 54.425846099853516 9994.3125 54.4321403503418 9106.7919921875 54.43545913696289 11764.125 54.44056701660156 3652.69580078125 54.44407653808594 4529.171875 54.44723892211914 7203.78857421875 54.4494514465332 5946.6005859375 54.4588508605957 5403.5693359375 57.3438835144043 3808.586669921875 59.90571975708008 3756.6669921875 62.75336837768555 3863.7490234375 67.06552124023438 4259.0625 69.76712799072266 4923.7783203125 69.77130126953125 5003.63330078125 69.7803726196289 6411.28173828125 69.78467559814453 14328.0 69.79071807861328 9010.380859375 69.79431915283203 6265.33984375 69.80209350585938 22623.796875 69.80736541748047 15486.646484375 69.81121063232422 19090.177734375 69.8172607421875 7721.00439453125 69.82119750976562 11314.0869140625 69.83199310302734 8085.34375 69.83769226074219 13669.515625 69.8443374633789 12574.1845703125 69.84822845458984 8673.17578125 69.85417938232422 7939.0576171875 69.86182403564453 5792.52734375 69.86510467529297 7872.49072265625 69.86995697021484 10799.484375 69.87571716308594 6043.6064453125 69.88021087646484 7905.05419921875 69.88726806640625 8473.0556640625 69.89269256591797 8170.39697265625 69.89683532714844 6021.986328125 69.90364074707031 4119.59033203125 69.90836334228516 6268.39306640625 69.9138412475586 6051.8232421875 69.94793701171875 4461.0361328125 74.87357330322266 4177.9033203125 84.64641571044922 4211.18408203125 85.37037658691406 14402.3046875 88.60712432861328 4895.94921875 91.15648651123047 3514.494384765625 92.89814758300781 5922.2431640625 92.9041748046875 6927.0712890625 92.90925598144531 5386.4326171875 92.92578887939453 12190.72265625 92.93151092529297 15047.974609375 92.94306945800781 13223.6279296875 92.9551010131836 5960.63916015625 92.96930694580078 8174.52001953125 92.979736328125 10455.76953125 92.98998260498047 6162.68115234375 92.99573516845703 7592.81396484375 93.00507354736328 8563.54296875 93.02285766601562 5392.396484375 93.030029296875 6104.22265625 93.03726959228516 4477.513671875 93.04940795898438 5336.5 93.0562973022461 6832.001953125 93.079345703125 3712.78564453125 93.10791778564453 4443.49755859375 102.36454010009766 3672.403564453125 105.1434097290039 3720.339599609375 106.08399963378906 4232.2080078125 114.32755279541016 3378.468505859375 120.02105712890625 3656.45654296875 129.7409210205078 4312.42919921875 129.7513427734375 5084.64013671875 129.78546142578125 9381.236328125 129.79476928710938 7290.751953125 129.806640625 9651.275390625 129.82850646972656 5264.8525390625 129.84059143066406 7070.28076171875 129.84869384765625 8692.462890625 129.8705291748047 7882.353515625 129.88345336914062 5605.78759765625 129.89617919921875 4892.240234375 129.90602111816406 5370.12890625 129.94981384277344 4734.8193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676303 PEPMASS=253.144363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676303 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676303 SCANS=1012 65.28193664550781 3960.322021484375 65.36478424072266 4449.1005859375 69.83624267578125 4847.181640625 69.84233093261719 9794.1455078125 69.8463134765625 13608.4208984375 69.8539047241211 10351.00390625 69.85814666748047 12848.1025390625 69.86323547363281 16774.2109375 69.87335205078125 17534.73046875 69.87797546386719 15475.0537109375 69.88308715820312 11662.1640625 69.88743591308594 7667.4013671875 69.89088439941406 11400.3837890625 69.89427947998047 17743.15234375 69.89875030517578 11263.1875 69.90650939941406 9800.0732421875 69.91215515136719 11585.525390625 69.92205810546875 8642.009765625 69.93040466308594 8940.6123046875 69.93690490722656 5877.091796875 69.94607543945312 6753.9560546875 69.947998046875 7075.703125 69.95263671875 4775.5087890625 69.95413970947266 5068.9951171875 69.96234130859375 3726.338623046875 69.9653091430664 7678.91455078125 69.96942901611328 5054.68408203125 70.96546173095703 4785.216796875 71.916015625 3712.375732421875 74.13574981689453 4084.881103515625 80.00865173339844 3808.21923828125 83.87382507324219 3748.911376953125 84.44020080566406 3760.353759765625 85.36627197265625 13489.814453125 85.38046264648438 4957.443359375 92.97735595703125 4136.02734375 92.98102569580078 3482.14306640625 92.98959350585938 4234.046875 92.99905395507812 7421.0244140625 93.00725555419922 12646.26953125 93.02323913574219 13416.208984375 93.0315933227539 8433.4755859375 93.04925537109375 11893.59375 93.05510711669922 9908.171875 93.06226348876953 7179.3349609375 93.07402038574219 6606.4609375 93.08421325683594 10383.8115234375 93.11125946044922 8248.3837890625 93.12201690673828 5096.6708984375 93.1380615234375 6313.13720703125 93.19023132324219 5375.03564453125 129.878173828125 5094.38623046875 129.88844299316406 5475.48779296875 129.90367126464844 9186.509765625 129.92071533203125 8335.046875 129.95091247558594 9442.50390625 129.9611358642578 8471.59375 129.9730224609375 4589.11181640625 129.9857635498047 6899.82470703125 130.011474609375 6040.64892578125 130.01885986328125 4318.818359375 130.03765869140625 6219.36572265625 130.05630493164062 5059.9052734375 130.06466674804688 4566.2734375 131.47288513183594 3860.355712890625 131.4839324951172 5125.208984375 153.84254455566406 4090.8603515625 168.3402862548828 6576.7724609375 182.06202697753906 3768.05615234375 192.6730194091797 5881.4072265625 193.63604736328125 4321.12890625 194.0271759033203 10578.376953125 194.06622314453125 8110.76708984375 194.1182403564453 12733.419921875 194.14268493652344 6689.07275390625 194.18280029296875 15062.55859375 194.23095703125 5242.0263671875 194.26026916503906 12049.2890625 194.3105010986328 5405.83447265625 194.33828735351562 6858.02685546875 199.35748291015625 9085.8076171875 200.19837951660156 9532.06640625 207.29989624023438 4302.25634765625 207.82774353027344 5642.287109375 209.1547393798828 252502.625 212.6689453125 3465.564453125 214.67564392089844 5420.6318359375 251.2502899169922 3958.74169921875 263.03167724609375 8976.7578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676304 PEPMASS=253.144348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676304 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676304 SCANS=1006 67.92503356933594 5510.45263671875 69.75064086914062 6088.4970703125 69.76691436767578 4816.57275390625 69.77452850341797 8799.71875 69.77992248535156 12864.6318359375 69.78382110595703 10864.3515625 69.79113006591797 15365.3916015625 69.79766082763672 21380.6328125 69.80879211425781 12780.576171875 69.81236267089844 6602.76416015625 69.81816101074219 19193.208984375 69.82386779785156 7475.1171875 69.8292007446289 7864.62841796875 69.83351135253906 10428.5810546875 69.83780670166016 6321.4541015625 69.83973693847656 6081.49365234375 69.84333038330078 7971.57275390625 69.85194396972656 13798.11328125 69.8597640991211 6323.10888671875 69.86373138427734 9742.9072265625 69.8688735961914 8028.74365234375 69.87628936767578 8689.3037109375 69.88082122802734 9382.39453125 69.89305877685547 8258.923828125 69.89747619628906 8555.0634765625 69.90409088134766 5366.62548828125 69.90995025634766 3935.162353515625 69.93263244628906 4421.0673828125 73.96883392333984 4920.77783203125 79.3277359008789 3841.123046875 83.7038803100586 3970.359375 83.7481460571289 4015.9931640625 85.35579681396484 6011.15673828125 85.36908721923828 13996.7783203125 85.377685546875 5482.419921875 88.5986099243164 4349.43505859375 92.89891052246094 8824.26953125 92.91043853759766 6678.90380859375 92.92304992675781 13553.388671875 92.9309310913086 5413.07470703125 92.93780517578125 8676.412109375 92.94691467285156 11039.833984375 92.96370697021484 5136.64697265625 92.96682739257812 4688.4013671875 92.97628784179688 11631.982421875 92.9932861328125 4497.7939453125 93.0026626586914 10594.70703125 93.0150146484375 10060.470703125 93.03173828125 6959.2333984375 93.04056549072266 8455.548828125 93.04766082763672 5758.0478515625 93.06671142578125 5819.8154296875 93.09313201904297 4819.345703125 93.09994506835938 4512.65380859375 96.98856353759766 3907.774169921875 100.98887634277344 3528.294189453125 110.0110855102539 3535.44287109375 110.5848159790039 3718.752197265625 115.50225830078125 3787.03759765625 122.31143951416016 4062.385498046875 129.6377716064453 3650.70556640625 129.77978515625 9806.4169921875 129.80274963378906 9096.1787109375 129.8144989013672 8028.21435546875 129.82286071777344 4115.74609375 129.8476104736328 6426.54150390625 129.86264038085938 8330.0390625 129.91188049316406 4402.2568359375 131.50152587890625 4290.1103515625 145.36048889160156 4207.142578125 168.3400115966797 3897.051025390625 192.68643188476562 5612.314453125 193.8520050048828 12717.2392578125 193.8727569580078 7955.99853515625 193.89053344726562 10624.498046875 193.92083740234375 5089.7216796875 193.94967651367188 8144.162109375 193.96971130371094 8953.7265625 194.0134735107422 10598.892578125 194.09219360351562 11979.78515625 194.167724609375 5632.787109375 194.247802734375 4169.96142578125 199.34678649902344 8049.97607421875 200.18817138671875 7392.84375 209.15472412109375 251301.46875 232.42373657226562 5231.21728515625 263.02996826171875 4658.79541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676305 PEPMASS=115.076599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676305 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676305 SCANS=790 51.95932388305664 6229.10205078125 54.32838821411133 4941.8564453125 54.339881896972656 11790.3427734375 54.34275817871094 10768.552734375 54.34645462036133 8486.310546875 54.349369049072266 12279.4404296875 54.351497650146484 27707.205078125 54.35448455810547 24705.7734375 54.358909606933594 13727.533203125 54.359703063964844 13968.6484375 54.36267852783203 27664.3203125 54.36664962768555 21956.447265625 54.36899948120117 21060.73828125 54.371700286865234 33654.7890625 54.37364959716797 17396.48046875 54.376190185546875 13579.30859375 54.378173828125 15452.228515625 54.38082504272461 18185.724609375 54.3847541809082 15254.830078125 54.3873405456543 14095.7587890625 54.39022445678711 19225.80859375 54.39384460449219 19767.662109375 54.39910888671875 18743.294921875 54.40195083618164 11897.751953125 54.406150817871094 19507.447265625 54.41095733642578 21562.98828125 54.41874694824219 15650.341796875 54.42233657836914 14668.8603515625 54.427001953125 8423.1806640625 54.430789947509766 16821.90625 54.43257141113281 13911.3037109375 54.43866729736328 7987.49853515625 54.442138671875 16542.873046875 54.44432830810547 11853.982421875 54.45107650756836 8081.36328125 54.45387649536133 9838.841796875 54.456485748291016 7930.46728515625 54.46190643310547 4070.3349609375 54.46562957763672 6647.3046875 54.46834182739258 8810.55859375 54.47418975830078 4723.47314453125 54.47733688354492 6475.19384765625 54.479644775390625 4427.53466796875 62.10807800292969 4008.968505859375 62.568824768066406 4069.3427734375 65.28547668457031 3918.5205078125 66.07405853271484 3581.260009765625 69.79216766357422 5559.8427734375 69.80540466308594 9320.4912109375 69.80918884277344 13197.54296875 69.81243896484375 9188.5 69.81812286376953 7296.11962890625 69.82177734375 12012.513671875 69.82756042480469 18082.701171875 69.83432006835938 19494.71484375 69.84080505371094 9952.9404296875 69.84444427490234 8947.9541015625 69.84790802001953 3774.15234375 69.85353088378906 10342.58984375 69.8618392944336 16068.97265625 69.86792755126953 10884.2724609375 69.87448120117188 12282.6328125 69.87886047363281 7355.501953125 69.88532257080078 5776.84912109375 69.88838195800781 7890.70703125 69.8921127319336 11780.5478515625 69.89851379394531 6953.1416015625 69.90410614013672 7984.41845703125 69.90975189208984 7039.61962890625 69.91539001464844 7980.671875 69.9205551147461 9467.84765625 69.92662048339844 4757.908203125 69.93146514892578 5964.62548828125 69.93460083007812 5511.091796875 69.9372329711914 5827.8984375 70.43128204345703 3598.07568359375 70.96492004394531 4885.6376953125 74.92585754394531 3866.798828125 83.74343872070312 3972.364013671875 83.86595916748047 4231.72314453125 84.38333892822266 3614.636474609375 85.3514633178711 5084.69140625 85.357666015625 12100.9794921875 85.36317443847656 4407.369140625 85.37640380859375 4323.70263671875 88.5987319946289 5615.2353515625 88.60298156738281 4480.2724609375 92.92550659179688 6488.6337890625 92.93087005615234 6383.96337890625 92.9378433227539 7520.63525390625 92.95631408691406 10926.5576171875 92.96319580078125 16794.328125 92.97444915771484 12420.3017578125 92.99076843261719 4571.44189453125 92.99504852294922 6278.28759765625 93.00238800048828 4979.603515625 93.012451171875 11262.876953125 93.02738189697266 9275.6455078125 93.0373764038086 8406.4091796875 93.04330444335938 4460.5830078125 93.061279296875 7653.54931640625 93.06927490234375 5107.44384765625 93.0806884765625 4392.04296875 93.08759307861328 10419.115234375 93.09493255615234 5765.26904296875 93.1203842163086 4919.9296875 93.1386947631836 5722.7080078125 93.14710998535156 3549.45166015625 95.32390594482422 4122.537109375 96.93580627441406 3793.812255859375 102.5515365600586 3984.498291015625 118.12202453613281 4644.865234375 125.80709838867188 4149.13330078125 129.83201599121094 9283.453125 129.8502655029297 9871.216796875 129.87583923339844 7976.74072265625 129.8936004638672 9072.6357421875 129.91282653808594 7859.1611328125 129.9393310546875 6759.54931640625 129.9488067626953 7021.4208984375 129.99156188964844 7212.14599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676306 PEPMASS=253.14447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676306 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676306 SCANS=1052 65.17341613769531 3969.061279296875 65.18701171875 4042.79638671875 69.8121337890625 6417.89013671875 69.82106018066406 6076.21533203125 69.82545471191406 8958.2890625 69.82966613769531 15374.6416015625 69.83765411376953 9825.4755859375 69.84159088134766 10697.3056640625 69.84583282470703 19351.28125 69.84859466552734 19098.4609375 69.85757446289062 17592.17578125 69.86216735839844 13238.48046875 69.86724853515625 11496.4482421875 69.87036895751953 12631.251953125 69.87775421142578 7521.681640625 69.88340759277344 7318.56103515625 69.89122772216797 9042.2138671875 69.8961181640625 11495.5517578125 69.901123046875 8112.2080078125 69.90493774414062 6656.59765625 69.90762329101562 11535.7724609375 69.91364288330078 8518.3115234375 69.91798400878906 8341.5966796875 69.92463684082031 13099.0126953125 69.93054962158203 6022.14697265625 69.93487548828125 5110.583984375 69.94161987304688 5525.14599609375 69.95843505859375 4408.8662109375 70.96507263183594 5986.31982421875 73.74346160888672 4212.61572265625 85.36000061035156 13582.1201171875 85.36676788330078 4720.7685546875 85.37274932861328 6163.81640625 88.57299041748047 4750.576171875 88.59761810302734 5811.43603515625 92.96074676513672 9341.09765625 92.9676284790039 6805.73486328125 92.96973419189453 7131.6103515625 92.97811126708984 10323.5341796875 92.98541259765625 14281.490234375 92.9885482788086 12620.4697265625 93.00370025634766 12096.951171875 93.01002502441406 9900.955078125 93.01795196533203 9362.4580078125 93.03156280517578 4212.1904296875 93.0352783203125 3599.79345703125 93.04229736328125 7874.7275390625 93.05450439453125 6473.5478515625 93.06246948242188 7107.27734375 93.06950378417969 10504.4208984375 93.07940673828125 8137.041015625 93.08881378173828 7840.33642578125 93.09532928466797 4950.73046875 93.1147689819336 5842.302734375 93.12303161621094 5140.72998046875 93.13156127929688 4373.3935546875 93.1581039428711 4649.39892578125 93.99861145019531 3972.887939453125 115.23492431640625 3770.896728515625 129.8634033203125 6814.05517578125 129.8736114501953 13006.8125 129.8936004638672 10408.138671875 129.90354919433594 4728.85986328125 129.91372680664062 6168.5849609375 129.94610595703125 4424.14453125 129.95787048339844 7491.611328125 129.97508239746094 4506.53955078125 130.00218200683594 5796.44873046875 131.47743225097656 5928.77978515625 146.6487274169922 3857.8486328125 168.35218811035156 4527.080078125 173.87937927246094 5824.9111328125 192.66290283203125 5662.958984375 193.9478759765625 6740.76416015625 193.99240112304688 12835.353515625 194.02792358398438 12638.3154296875 194.0470428466797 7003.48291015625 194.0673370361328 6825.02197265625 194.0848388671875 6352.4765625 194.1071014404297 4404.61181640625 194.14669799804688 11134.958984375 194.18577575683594 7275.69384765625 194.2020721435547 5641.95361328125 194.22474670410156 6308.92236328125 199.3439483642578 6787.93994140625 200.18283081054688 8947.2841796875 207.83909606933594 7348.7080078125 209.15464782714844 428025.4375 263.0505676269531 9190.732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676307 PEPMASS=115.076607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676307 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676307 SCANS=792 51.958370208740234 4298.6875 54.35434341430664 5433.705078125 54.357791900634766 7522.044921875 54.363040924072266 5653.1142578125 54.36594009399414 19235.90234375 54.36933898925781 23857.939453125 54.37240219116211 19908.33984375 54.377296447753906 27184.55078125 54.379520416259766 24670.267578125 54.382137298583984 18169.10546875 54.386558532714844 18546.099609375 54.38960647583008 19643.5 54.39432907104492 32406.73828125 54.39891815185547 22886.56640625 54.40078353881836 31501.857421875 54.4055061340332 16954.654296875 54.408660888671875 11499.0126953125 54.41090393066406 9682.833984375 54.414485931396484 15905.3212890625 54.41823196411133 16348.7509765625 54.42411804199219 9880.802734375 54.42676544189453 18894.91015625 54.42950439453125 17501.98046875 54.436187744140625 10307.7119140625 54.438751220703125 16229.4658203125 54.44064712524414 16046.2080078125 54.44571304321289 5166.2666015625 54.44820022583008 12441.66015625 54.45175552368164 15013.8603515625 54.45737075805664 5687.375 54.45984649658203 10230.7001953125 54.463043212890625 10659.830078125 54.46766662597656 4313.232421875 54.46852111816406 4623.45751953125 54.47153091430664 9158.359375 54.475868225097656 6814.38818359375 54.48316955566406 5170.1279296875 54.487144470214844 8069.30224609375 54.499412536621094 4295.1181640625 58.25029373168945 5447.283203125 69.82725524902344 10360.4013671875 69.8328628540039 11166.2685546875 69.83626556396484 10686.8017578125 69.83977508544922 7902.7705078125 69.84358215332031 17364.0234375 69.849853515625 14170.84375 69.853515625 10969.697265625 69.85855102539062 6576.060546875 69.86601257324219 16469.748046875 69.87124633789062 17199.9921875 69.874267578125 13720.3818359375 69.8772964477539 8699.337890625 69.87986755371094 6318.3291015625 69.88531494140625 14225.546875 69.88945007324219 5804.59912109375 69.89498901367188 10124.490234375 69.89952850341797 10252.513671875 69.90422821044922 8069.359375 69.91590881347656 11011.7197265625 69.92244720458984 6715.60986328125 69.92659759521484 6223.78076171875 69.93262481689453 11505.58203125 69.93965148925781 6756.859375 69.9438247680664 5586.94287109375 69.94974517822266 8021.22900390625 69.95597839355469 4529.76513671875 69.96054077148438 4824.98486328125 69.96652221679688 7434.0390625 69.97733306884766 4801.1806640625 69.9831771850586 3612.571044921875 70.96540832519531 5398.9091796875 72.01397705078125 4834.34521484375 82.63821411132812 4077.1142578125 84.44824981689453 3790.044677734375 85.34727478027344 8080.3740234375 85.35298156738281 11135.396484375 85.36814880371094 6882.046875 88.59667205810547 5727.58447265625 92.96843719482422 5644.10107421875 92.97931671142578 8916.888671875 92.98625183105469 8311.638671875 92.9944076538086 12249.666015625 93.00689697265625 9698.5009765625 93.01611328125 12466.87109375 93.0220718383789 10958.0419921875 93.0307846069336 8621.6533203125 93.04285430908203 11902.3251953125 93.05843353271484 7193.99365234375 93.065673828125 8296.6044921875 93.06903839111328 11084.6796875 93.09027099609375 8049.80029296875 93.09613037109375 7330.69189453125 93.10026550292969 7533.435546875 93.11626434326172 6362.54931640625 93.12406921386719 5136.521484375 93.12745666503906 6401.7666015625 95.40125274658203 4234.73291015625 108.75520324707031 3800.364501953125 121.9850082397461 4135.646484375 129.87210083007812 7179.2265625 129.88116455078125 4900.064453125 129.90020751953125 7823.373046875 129.9105987548828 5480.33740234375 129.93231201171875 5397.3408203125 129.94126892089844 4899.14013671875 129.95433044433594 12809.453125 129.9679412841797 4440.58154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676308 PEPMASS=253.144424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676308 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676308 SCANS=1049 58.259246826171875 4193.05078125 61.454315185546875 4001.675537109375 62.78873062133789 4363.84765625 65.33917236328125 4311.154296875 66.5684814453125 3656.216064453125 69.4015884399414 4461.44091796875 69.80243682861328 5701.1025390625 69.81034851074219 4226.75390625 69.81532287597656 9040.873046875 69.81900787353516 17159.4375 69.82327270507812 7226.53857421875 69.82696533203125 5306.42578125 69.835693359375 25538.130859375 69.84043884277344 7270.83349609375 69.84424591064453 13513.2802734375 69.84833526611328 10562.275390625 69.8515853881836 10605.345703125 69.8552474975586 8880.91015625 69.85896301269531 9125.578125 69.8629379272461 10717.3330078125 69.86996459960938 17127.556640625 69.88257598876953 14232.478515625 69.88914489746094 8097.3291015625 69.89927673339844 13276.638671875 69.90377044677734 4646.7373046875 69.90848541259766 7345.4208984375 69.91244506835938 8650.2548828125 69.91630554199219 8539.1787109375 69.92568969726562 9719.1884765625 69.92945861816406 7840.498046875 69.94257354736328 7126.42724609375 69.94696044921875 4719.6630859375 69.95970916748047 4863.63818359375 69.96263885498047 5407.0517578125 83.9144515991211 4488.4150390625 83.95999145507812 3869.7294921875 85.3619384765625 12964.56640625 85.37187194824219 4364.8857421875 87.8271484375 3988.198974609375 88.59784698486328 5603.12158203125 92.94470977783203 5509.880859375 92.95065307617188 8136.6103515625 92.97111511230469 15330.24609375 92.97604370117188 13438.8916015625 92.98947143554688 8813.2724609375 92.99443054199219 8011.40087890625 92.99971771240234 6336.49365234375 93.00562286376953 11236.0 93.01181030273438 5625.0263671875 93.02317810058594 12345.34765625 93.04166412353516 11963.5703125 93.0565185546875 3846.8828125 93.06812286376953 9309.0625 93.08261108398438 8571.203125 93.09504699707031 6195.65185546875 93.10765838623047 5998.18408203125 93.1219482421875 3715.462646484375 93.12750244140625 4230.76708984375 93.14753723144531 5497.31005859375 97.07799530029297 3326.592041015625 98.96824645996094 4235.935546875 120.85688781738281 3739.60400390625 124.28487396240234 4474.4169921875 129.82569885253906 5561.10595703125 129.83885192871094 5814.90478515625 129.84811401367188 10210.6533203125 129.87046813964844 5643.7001953125 129.88858032226562 7240.67333984375 129.91380310058594 7678.2333984375 129.92369079589844 7145.7666015625 129.95803833007812 6991.37890625 130.003662109375 4473.61181640625 130.0872802734375 3789.183349609375 131.4659423828125 5974.23876953125 133.8516845703125 3958.44775390625 157.37217712402344 3669.1591796875 168.35267639160156 6093.7265625 192.64620971679688 5957.640625 193.94618225097656 7815.00732421875 193.9644775390625 11525.99609375 194.00193786621094 7384.8662109375 194.0233612060547 7390.90966796875 194.04116821289062 7202.6640625 194.06484985351562 5363.58740234375 194.0824737548828 9949.4208984375 194.10693359375 4150.603515625 194.1246795654297 8098.90185546875 194.15447998046875 8872.224609375 194.20433044433594 4713.76171875 194.23333740234375 7710.16943359375 199.3440704345703 6525.91015625 200.18357849121094 9418.2177734375 207.83990478515625 6470.654296875 209.15452575683594 431227.9375 214.6479034423828 3371.462646484375 263.04852294921875 8446.0556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676309 PEPMASS=115.076561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676309 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676309 SCANS=805 54.31756591796875 7200.9111328125 54.32026672363281 12520.2490234375 54.32306671142578 14806.755859375 54.32499313354492 9433.97265625 54.33189392089844 24475.345703125 54.334712982177734 31892.68359375 54.33831024169922 15226.10546875 54.34457778930664 21986.14453125 54.34697723388672 24703.568359375 54.349708557128906 22849.814453125 54.353240966796875 21765.515625 54.35690689086914 23587.076171875 54.361812591552734 15993.2177734375 54.36668395996094 20900.560546875 54.369754791259766 21430.765625 54.37310791015625 19639.44140625 54.379539489746094 20947.0625 54.3824462890625 13527.9072265625 54.385353088378906 20699.92578125 54.39115905761719 18686.49609375 54.39418029785156 13710.7421875 54.39731216430664 11386.61328125 54.40033721923828 12210.30078125 54.40290069580078 8246.384765625 54.406593322753906 6455.95703125 54.41157150268555 16474.767578125 54.416603088378906 7241.3095703125 54.421993255615234 13848.1005859375 54.42347717285156 14934.91796875 54.427940368652344 6717.4892578125 54.43451690673828 13739.5302734375 54.44672775268555 8185.94775390625 54.458412170410156 6011.900390625 54.47014236450195 6236.38427734375 54.48198318481445 4670.9609375 64.6556625366211 4690.8173828125 64.7294692993164 3870.021484375 67.606201171875 3249.591064453125 69.54737854003906 3673.060302734375 69.76683044433594 5912.80029296875 69.78038787841797 7097.34521484375 69.7845230102539 14528.5 69.78717041015625 13844.083984375 69.79769897460938 9416.390625 69.80229949951172 21529.578125 69.80915832519531 19473.091796875 69.81605529785156 3965.119384765625 69.82002258300781 9824.2568359375 69.8243408203125 8490.3076171875 69.82701873779297 8953.708984375 69.82970428466797 8159.46142578125 69.83649444580078 19414.509765625 69.84154510498047 9214.2265625 69.84868621826172 12343.02734375 69.85369873046875 10629.8505859375 69.86042022705078 5371.73583984375 69.8656997680664 11422.08203125 69.8727798461914 7121.763671875 69.87763214111328 9249.115234375 69.88294982910156 3939.574462890625 69.88538360595703 3795.38671875 69.89022827148438 9068.0166015625 69.89446258544922 8374.626953125 69.90725708007812 5559.59423828125 69.91116333007812 5997.908203125 69.92412567138672 4276.673828125 69.9278793334961 5636.40869140625 69.94490051269531 4137.46337890625 70.96512603759766 5652.88134765625 83.76617431640625 4093.0830078125 83.83757781982422 3236.521484375 83.84003448486328 3066.1513671875 85.34794616699219 7205.376953125 85.35503387451172 12902.296875 85.36048126220703 5497.5810546875 85.36868286132812 5487.7158203125 92.60672760009766 3659.2392578125 92.89777374267578 5469.79833984375 92.90369415283203 8565.943359375 92.9299545288086 16504.4921875 92.94190216064453 7444.17431640625 92.95933532714844 8315.2255859375 92.97838592529297 12736.970703125 92.99276733398438 8265.234375 92.99681854248047 6739.78857421875 93.00462341308594 6782.6396484375 93.0094985961914 6024.36572265625 93.01866149902344 4881.82177734375 93.02413940429688 6982.0341796875 93.03551483154297 8687.27734375 93.0609130859375 8801.5224609375 93.08790588378906 7489.88720703125 94.57910919189453 4287.50244140625 100.97334289550781 4278.361328125 119.90991973876953 4146.6337890625 129.74041748046875 4844.48828125 129.7848358154297 13218.1708984375 129.80569458007812 5053.65966796875 129.82952880859375 9437.150390625 129.84642028808594 7526.05810546875 129.86358642578125 7126.7060546875 129.87364196777344 3580.664794921875 129.88140869140625 4262.6025390625 129.8897247314453 6292.2841796875 129.90048217773438 5258.83740234375 129.91636657714844 4827.353515625 129.937744140625 5676.61279296875 129.9594268798828 5623.232421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676310 PEPMASS=253.144257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3methyl_pentanoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3methyl_pentanoic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC(C)CC(=O)O INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 INCHIAUX=IGIDLTISMCAULB-YFKPBYRVSA-N PUBMED=642230.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676310 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676310 SCANS=1054 58.10586929321289 3330.103759765625 58.2490234375 4383.28369140625 62.35490417480469 4343.4267578125 63.00409698486328 3301.028564453125 63.93330764770508 4110.140625 65.2064437866211 4074.017333984375 65.27210235595703 3310.548583984375 65.72077941894531 4157.73046875 66.8679428100586 4457.41357421875 69.77009582519531 8335.7119140625 69.77381896972656 8026.859375 69.77925109863281 4684.84912109375 69.78166198730469 3877.6083984375 69.7872314453125 19400.90625 69.7900161743164 20801.818359375 69.79859924316406 6871.96337890625 69.80522155761719 14927.4091796875 69.81253051757812 17404.98828125 69.81700134277344 15524.07421875 69.81990814208984 9379.9501953125 69.82726287841797 15323.375 69.83550262451172 8521.2421875 69.83872985839844 4511.62646484375 69.84587097167969 16886.220703125 69.85155487060547 6546.984375 69.85781860351562 6695.0478515625 69.86341094970703 11327.130859375 69.86958312988281 7054.568359375 69.87400817871094 7490.23388671875 69.87744140625 8668.4453125 69.8814697265625 5967.0986328125 69.88717651367188 5579.23828125 69.89092254638672 7337.9677734375 69.89400482177734 7941.14794921875 69.89773559570312 5722.81982421875 69.90814208984375 4970.33203125 69.91534423828125 4369.7548828125 70.96517181396484 4069.55224609375 76.23548889160156 4361.17431640625 85.34941101074219 3701.9775390625 85.36225891113281 10803.134765625 92.89147186279297 4142.57080078125 92.90413665771484 8179.39501953125 92.90949249267578 13385.005859375 92.91873168945312 6299.0576171875 92.92498779296875 6988.97412109375 92.93404388427734 9647.8349609375 92.94329833984375 12921.23828125 92.95392608642578 10735.16796875 92.9586181640625 4257.2841796875 92.96659851074219 11676.6630859375 92.97813415527344 4365.3193359375 92.99476623535156 11571.107421875 93.00677490234375 5233.38525390625 93.01199340820312 5750.55859375 93.0211181640625 9147.0458984375 93.03256225585938 5353.689453125 93.0377197265625 5193.53857421875 93.04853057861328 5141.361328125 93.05142974853516 5350.95751953125 93.06340026855469 5266.9140625 93.08961486816406 3579.103515625 94.68017578125 3971.264404296875 108.70741271972656 3740.43017578125 109.81652069091797 3706.333251953125 129.7528533935547 7936.90283203125 129.76329040527344 4513.03466796875 129.77630615234375 8977.6484375 129.79676818847656 12308.640625 129.82504272460938 7755.58544921875 129.8372802734375 4578.57666015625 129.84979248046875 9112.890625 129.86053466796875 8421.8466796875 129.89492797851562 6575.6787109375 129.9025115966797 8352.37109375 129.91165161132812 5084.79833984375 129.94540405273438 4392.99560546875 131.4724884033203 5554.28662109375 139.12693786621094 4218.91064453125 157.70547485351562 4790.919921875 163.38438415527344 3154.71630859375 163.39242553710938 3123.99072265625 168.3475799560547 5801.35302734375 173.8739013671875 4286.2255859375 177.1575927734375 3563.7744140625 192.1045379638672 3808.128173828125 192.6550750732422 7036.51806640625 193.79855346679688 4394.52783203125 193.8192138671875 5418.67041015625 193.8426971435547 7432.78125 193.8820037841797 11255.84765625 193.894775390625 7794.6748046875 193.93405151367188 11318.8291015625 193.99578857421875 15031.236328125 194.07266235351562 10587.1953125 194.1525115966797 6318.88671875 194.2303466796875 5488.0751953125 199.34010314941406 7265.62841796875 200.17356872558594 10350.767578125 207.8351287841797 4621.43505859375 209.1547088623047 338403.59375 220.89266967773438 3908.23828125 250.31979370117188 3980.529052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676311 PEPMASS=170.082733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676311 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676311 SCANS=386 51.13755416870117 3381.65576171875 51.85306167602539 6203.037109375 51.855491638183594 7165.73388671875 51.86143493652344 9377.9853515625 51.863677978515625 17913.294921875 51.86635208129883 15255.0771484375 51.86972427368164 4772.048828125 51.874820709228516 32046.162109375 51.880863189697266 21566.82421875 51.885921478271484 30461.265625 51.88908386230469 17304.33984375 51.891849517822266 33866.8046875 51.89529037475586 17893.939453125 51.89824676513672 37403.98828125 51.90105438232422 17107.666015625 51.904685974121094 14473.603515625 51.907440185546875 23805.75 51.9102897644043 21862.634765625 51.91312026977539 20987.685546875 51.916751861572266 10627.703125 51.92042541503906 16673.599609375 51.923744201660156 19831.34765625 51.92780303955078 13095.2490234375 51.92995071411133 13027.634765625 51.93229293823242 8711.326171875 51.93589782714844 12914.6298828125 51.93700408935547 11095.439453125 51.938819885253906 10060.7431640625 51.940608978271484 16539.177734375 51.94340515136719 15540.5625 51.94710922241211 16164.4736328125 51.951454162597656 14342.6767578125 51.95423889160156 13964.220703125 51.958126068115234 14570.5556640625 51.962215423583984 12352.8388671875 51.96499252319336 13282.0380859375 51.969085693359375 11916.9306640625 51.971065521240234 6605.16796875 51.97328567504883 9525.423828125 51.97593688964844 8394.595703125 51.980037689208984 8326.7265625 51.984039306640625 8445.37890625 51.98698806762695 5465.14306640625 51.991207122802734 3310.8427734375 51.99483108520508 6120.5732421875 52.001380920410156 4262.56787109375 52.45128631591797 3741.47900390625 53.450523376464844 3481.350830078125 54.636627197265625 3883.82177734375 55.087257385253906 4094.6220703125 58.36116409301758 3940.959716796875 58.368770599365234 4916.30224609375 59.48548889160156 4140.9462890625 66.60872650146484 4677.51416015625 66.61271667480469 6997.71533203125 66.6168212890625 4408.4169921875 66.62102508544922 5369.96630859375 66.6246566772461 14077.4267578125 66.62923431396484 14093.0673828125 66.6364974975586 9224.255859375 66.64093017578125 19922.486328125 66.64551544189453 22090.7109375 66.65241241455078 21747.22265625 66.65906524658203 16045.072265625 66.66939544677734 9911.451171875 66.67378997802734 14324.5 66.67623138427734 15549.0380859375 66.67933654785156 10098.1806640625 66.68465423583984 10024.4765625 66.69219970703125 12696.982421875 66.70040130615234 9856.2744140625 66.70498657226562 12407.2685546875 66.7090072631836 8488.6875 66.71633911132812 8844.318359375 66.72076416015625 12945.55078125 66.72473907470703 6827.88916015625 66.72821807861328 3824.540283203125 66.73213195800781 5531.28662109375 66.73638153076172 10001.2900390625 66.74058532714844 8235.015625 66.74720001220703 5642.759765625 66.75273132324219 5750.7265625 66.75670623779297 5701.3369140625 66.76244354248047 4416.48388671875 66.7680892944336 7815.3505859375 68.37586975097656 3735.526123046875 68.5042953491211 3757.668701171875 70.96566009521484 8797.7119140625 83.98876190185547 8417.142578125 83.99102020263672 7731.01025390625 83.99320220947266 6626.25439453125 83.99807739257812 11311.6552734375 84.00039672851562 10475.345703125 84.00234985351562 7667.4052734375 84.00497436523438 9481.76171875 84.00724029541016 10147.470703125 84.00984954833984 17862.283203125 84.01445007324219 19250.017578125 84.01654052734375 14789.0341796875 84.01886749267578 15519.2197265625 84.02133178710938 18513.939453125 84.0234603881836 16947.525390625 84.02610778808594 28631.4453125 84.02774810791016 17961.68359375 84.03063201904297 28979.7578125 84.03308868408203 34842.578125 84.03767395019531 48467.33984375 84.04593658447266 5118204.5 84.05152893066406 38145.765625 84.05633544921875 49171.8203125 84.06077575683594 25486.896484375 84.06336975097656 33096.0078125 84.06795501708984 25325.392578125 84.07008361816406 18017.158203125 84.07257843017578 18235.396484375 84.07479095458984 15386.3671875 84.07682800292969 11854.919921875 84.07969665527344 19093.8359375 84.08427429199219 14577.8095703125 84.08646392822266 10903.548828125 84.08869171142578 9174.8291015625 84.09120178222656 10168.677734375 84.09343719482422 8404.75 84.09557342529297 6281.3232421875 84.0982894897461 11223.5771484375 84.10014343261719 6334.0634765625 84.10296630859375 9364.33203125 84.10488891601562 6743.74853515625 84.1146011352539 8154.158203125 84.11654663085938 4815.8173828125 84.1263198852539 6173.318359375 84.12818908691406 4916.5986328125 84.14028930664062 4983.46484375 84.14209747314453 3803.029541015625 85.0299301147461 382080.15625 85.49365234375 13559.087890625 85.50615692138672 4943.990234375 88.63688659667969 3887.73388671875 88.69170379638672 7202.8974609375 88.69795989990234 7797.0859375 88.70277404785156 6663.32421875 88.7114028930664 6898.19970703125 88.7166519165039 9046.36328125 88.72415924072266 17517.859375 88.72870635986328 6311.96142578125 88.73469543457031 16849.203125 88.74515533447266 8544.5634765625 88.7605209350586 10136.6728515625 88.77151489257812 10636.662109375 88.77823638916016 5707.44189453125 88.78387451171875 7382.7646484375 88.79205322265625 6345.84375 88.7967758178711 7750.18798828125 88.80976104736328 7959.3359375 88.8152847290039 9214.216796875 88.83531951904297 7878.70166015625 88.83919525146484 8207.7958984375 88.85934448242188 4545.06982421875 88.86386108398438 7745.36962890625 88.88320922851562 4795.25732421875 88.88914489746094 6065.37939453125 88.94541931152344 4214.46044921875 107.7925033569336 3544.145263671875 114.5979995727539 3768.689453125 118.86251068115234 4093.7861328125 123.87508392333984 4960.90185546875 123.90679168701172 8918.4853515625 123.91873931884766 11353.810546875 123.93606567382812 6654.62109375 123.96151733398438 9549.8671875 123.96746063232422 9139.7802734375 123.9889907836914 9264.783203125 124.00064849853516 6002.2763671875 124.01338195800781 7620.615234375 124.04300689697266 4917.63720703125 124.05411529541016 8793.86328125 124.09451293945312 7319.12646484375 126.07470703125 4186.22802734375 128.07264709472656 5575.54931640625 135.4927978515625 5177.90966796875 141.5794677734375 4097.20556640625 168.6689910888672 4595.916015625 170.08277893066406 47135.07421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676312 PEPMASS=341.172333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676312 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676312 SCANS=389 85.48344421386719 4137.07861328125 85.49320983886719 10322.8271484375 85.49674987792969 10536.1552734375 85.5111083984375 4724.48388671875 86.65026092529297 3309.8525390625 86.6968002319336 3553.936279296875 88.7030258178711 10764.9521484375 88.70990753173828 12180.4697265625 88.72151184082031 9047.048828125 88.72657012939453 10363.5 88.73221588134766 10106.6767578125 88.73625946044922 11594.5537109375 88.7450942993164 11108.7841796875 88.75193786621094 12428.87890625 88.75804901123047 6413.3974609375 88.77300262451172 12164.138671875 88.78547668457031 11159.708984375 88.79080200195312 5611.4619140625 88.80001068115234 8538.8447265625 88.81468200683594 5760.2685546875 88.8202133178711 4557.16162109375 88.82682037353516 8122.99072265625 88.83900451660156 6899.20263671875 88.85136413574219 7917.42138671875 88.86262512207031 7180.025390625 88.87584686279297 7166.048828125 88.88717651367188 5606.38623046875 88.91107177734375 5092.7255859375 88.92314910888672 3974.887451171875 104.15438079833984 4054.66455078125 107.75982666015625 4774.16552734375 117.54512786865234 3879.393798828125 121.50287628173828 4782.4501953125 123.88500213623047 5790.08740234375 123.91415405273438 4567.65234375 123.92445373535156 10855.6865234375 123.93409729003906 9323.873046875 123.9450912475586 11017.3447265625 123.95576477050781 5351.505859375 123.97434997558594 7073.24462890625 123.98828125 9748.162109375 124.00447082519531 5432.0654296875 124.01038360595703 6549.212890625 124.02749633789062 6163.4228515625 124.04117584228516 6348.0380859375 124.08097839355469 4987.04833984375 124.09791564941406 4070.452880859375 131.02418518066406 4324.0029296875 141.95599365234375 3832.450927734375 168.6793212890625 5451.4794921875 170.082763671875 1092358.5 185.1016845703125 11157.4912109375 185.1217498779297 14003.314453125 185.13992309570312 7028.9404296875 185.19186401367188 9132.546875 185.21226501464844 10914.61328125 185.24810791015625 10115.2822265625 185.27288818359375 6512.4091796875 185.28858947753906 6657.64697265625 185.3184356689453 10306.7099609375 185.34744262695312 7224.365234375 185.3663330078125 4736.4453125 185.3886260986328 7885.83642578125 185.42050170898438 5208.56884765625 185.53668212890625 5121.869140625 192.4996337890625 5378.06494140625 193.82252502441406 4093.488525390625 200.1288604736328 5621.27880859375 201.0614776611328 7845.0126953125 208.2474822998047 5696.294921875 224.75511169433594 3707.686279296875 230.35154724121094 3788.460693359375 247.3487091064453 4761.484375 263.5635070800781 8394.1240234375 271.45013427734375 7384.43603515625 271.5241394042969 3690.025146484375 273.61846923828125 4364.96923828125 283.8628234863281 26867.1328125 305.9773864746094 5691.8203125 306.1343994140625 9137.21875 306.2412109375 5712.3857421875 306.3829345703125 4914.748046875 310.77301025390625 4301.5146484375 341.9847412109375 22475.06640625 344.2427978515625 8706.482421875 354.54522705078125 10007.576171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676313 PEPMASS=170.082642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676313 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676313 SCANS=410 51.932159423828125 6013.09423828125 51.93706130981445 7692.9873046875 51.94049835205078 11346.005859375 51.94332504272461 14389.736328125 51.947410583496094 10764.2998046875 51.951385498046875 25316.009765625 51.95439147949219 36449.5859375 51.957637786865234 31506.83984375 51.962459564208984 34020.12890625 51.96571731567383 19028.412109375 51.969295501708984 23837.158203125 51.97403335571289 28486.8203125 51.97624206542969 33984.3359375 51.97903060913086 25053.3359375 51.98221969604492 13666.623046875 51.98580551147461 21617.859375 51.988746643066406 30248.953125 51.9913330078125 28609.1953125 51.9937629699707 10492.619140625 51.9977912902832 12587.47265625 52.00189971923828 15875.1669921875 52.004207611083984 8890.064453125 52.006107330322266 6529.11181640625 52.01039505004883 24667.73046875 52.0141487121582 5078.79736328125 52.01750183105469 6982.17626953125 52.0214729309082 26545.1171875 52.02446365356445 12532.091796875 52.02834701538086 10171.146484375 52.03249740600586 22298.080078125 52.03533935546875 10514.8828125 52.037349700927734 3967.389404296875 52.039283752441406 7966.06982421875 52.04323959350586 17157.029296875 52.04608154296875 6888.37353515625 52.0482063293457 4576.78125 52.054386138916016 13035.8115234375 52.05729675292969 5989.38427734375 52.06080627441406 5821.10009765625 52.06330490112305 3764.627197265625 52.06511306762695 9216.0703125 52.06782150268555 5561.62353515625 52.076114654541016 6876.34912109375 52.079124450683594 4764.896484375 52.086795806884766 4402.388671875 52.246742248535156 3160.59375 52.511592864990234 3745.31787109375 56.82233428955078 4126.783203125 59.585487365722656 3589.61767578125 59.70267868041992 3687.536865234375 65.79460906982422 3620.35595703125 66.70734405517578 4625.9453125 66.7109146118164 7050.3359375 66.71521759033203 5780.49609375 66.72289276123047 10480.462890625 66.72705841064453 13721.5087890625 66.73168182373047 16224.7529296875 66.73550415039062 7969.77783203125 66.73871612548828 14461.6103515625 66.74203491210938 18338.0390625 66.74519348144531 8546.162109375 66.74858093261719 15142.7177734375 66.75601196289062 20560.021484375 66.76026153564453 8002.26611328125 66.76290130615234 15202.4794921875 66.76602172851562 4648.947265625 66.7679672241211 4018.524169921875 66.7734603881836 18304.560546875 66.77803802490234 11299.984375 66.78050994873047 14829.5654296875 66.78838348388672 5813.6650390625 66.79216766357422 9880.17578125 66.79524230957031 11381.4013671875 66.8038101196289 5612.68310546875 66.80886840820312 16574.48046875 66.81363677978516 5456.876953125 66.82121276855469 4127.81689453125 66.82467651367188 13341.89453125 66.8406753540039 12581.9951171875 66.85665130615234 7475.88623046875 66.87258911132812 7409.5087890625 66.88865661621094 4225.17724609375 70.96585845947266 10662.67578125 79.21824645996094 3590.3427734375 80.1882095336914 3507.07373046875 80.88298797607422 3672.974609375 80.98715209960938 4820.50244140625 84.04043579101562 4068.396728515625 84.04586791992188 915453.375 84.43071746826172 4287.50390625 85.02993774414062 60358.828125 85.50645446777344 17393.7734375 85.51337432861328 4931.98828125 88.8284912109375 10477.95703125 88.835205078125 9409.4775390625 88.84013366699219 10483.0810546875 88.85186004638672 13173.796875 88.8566665649414 7805.93505859375 88.86474609375 16221.6328125 88.87462615966797 12473.6162109375 88.88350677490234 11373.6728515625 88.89363098144531 6192.9765625 88.8997573852539 13704.001953125 88.91068267822266 9042.8671875 88.92272186279297 4615.65673828125 88.9310531616211 5875.48046875 88.94987487792969 5562.5126953125 88.95443725585938 10390.6357421875 88.97872924804688 10329.1650390625 89.0035400390625 8251.369140625 89.02774810791016 5321.78076171875 91.61041259765625 4275.84130859375 99.78738403320312 4100.7021484375 102.13434600830078 3952.46728515625 116.52837371826172 4671.22119140625 120.58840942382812 3399.8017578125 121.40940856933594 3719.095703125 124.06834411621094 8190.994140625 124.08726501464844 4062.567138671875 124.09558868408203 7114.48095703125 124.10733032226562 14761.5732421875 124.12657165527344 12925.5498046875 124.1514892578125 8539.39453125 124.1627197265625 7451.24462890625 124.18321228027344 7556.048828125 124.19297790527344 4391.53076171875 124.20691680908203 6636.60693359375 124.21768188476562 6008.47119140625 124.22437286376953 6199.923828125 124.24706268310547 5952.0478515625 128.07147216796875 12015.2822265625 137.04893493652344 3814.28173828125 141.12649536132812 4758.66259765625 148.23985290527344 3698.183837890625 161.365234375 3537.73779296875 161.51785278320312 4427.9833984375 162.13868713378906 3451.2978515625 170.21627807617188 3750.206298828125 173.67831420898438 3209.47412109375 173.686767578125 3151.578369140625 175.7635955810547 3859.492431640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676314 PEPMASS=341.172363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676314 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676314 SCANS=595 80.76885986328125 4014.3740234375 80.9163589477539 3246.69970703125 80.93434143066406 4156.4697265625 82.5617446899414 3877.381591796875 85.51070404052734 4739.4501953125 85.51786804199219 15013.39453125 85.53081512451172 4490.58056640625 86.07030487060547 4667.05859375 88.79093170166016 4488.1494140625 88.79744720458984 7644.36279296875 88.80345916748047 8074.46337890625 88.8275375366211 17571.525390625 88.83418273925781 5123.81396484375 88.8398208618164 11165.359375 88.85210418701172 11544.521484375 88.858154296875 8192.279296875 88.86639404296875 6262.19091796875 88.8719253540039 13764.9130859375 88.88047790527344 3944.620361328125 88.88935852050781 11131.1279296875 88.89420318603516 10116.943359375 88.89944458007812 3590.309326171875 88.90618133544922 4610.3359375 88.9142074584961 11906.927734375 88.9245376586914 4448.46337890625 88.9290542602539 5370.6171875 88.93843078613281 8382.046875 88.9473648071289 7669.837890625 89.00104522705078 4028.18896484375 123.07746887207031 3882.989013671875 124.02444458007812 5151.88232421875 124.04595184326172 4823.92822265625 124.05548095703125 12087.3173828125 124.06272888183594 7849.31494140625 124.07483673095703 4788.41748046875 124.09545135498047 11740.025390625 124.11101531982422 5121.26025390625 124.11614990234375 4307.69384765625 124.12710571289062 7174.9560546875 124.14751434326172 10196.400390625 124.15708923339844 7161.67822265625 124.18896484375 4613.291015625 124.20252990722656 5827.16015625 131.38499450683594 4675.1787109375 161.3251953125 3494.07177734375 170.08258056640625 506449.59375 185.29161071777344 9302.5634765625 185.30943298339844 11946.3837890625 185.35089111328125 7121.11328125 185.37794494628906 13780.63671875 185.40078735351562 6108.017578125 185.42576599121094 11100.140625 185.4623260498047 11572.3095703125 185.49227905273438 10278.578125 185.51246643066406 4129.5625 185.54278564453125 8220.81640625 185.56365966796875 7623.91015625 185.6363983154297 4359.57177734375 188.09304809570312 77816.875 199.6858673095703 3897.423828125 199.7567138671875 4082.293701171875 200.10556030273438 6297.08740234375 201.0439910888672 8769.919921875 224.3809356689453 4041.341064453125 224.58494567871094 4721.81005859375 237.14527893066406 4753.607421875 250.20144653320312 4549.94873046875 255.13551330566406 8365.904296875 263.55902099609375 7189.38427734375 269.0475158691406 4378.080078125 271.4877624511719 10086.556640625 273.61102294921875 4492.67724609375 279.9265441894531 3997.65283203125 283.8631896972656 26189.681640625 306.2773742675781 4421.9677734375 306.3179931640625 4292.5498046875 306.4269714355469 8569.4951171875 306.61383056640625 5963.36669921875 306.77716064453125 5345.06884765625 328.8231201171875 4566.6064453125 340.1448669433594 3643.335693359375 342.01300048828125 5564.30322265625 342.072265625 27217.841796875 344.24066162109375 10161.720703125 354.5950927734375 11513.0205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676315 PEPMASS=170.082535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676315 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676315 SCANS=406 51.95262908935547 8661.9296875 51.95537185668945 6734.3935546875 51.95769500732422 5162.17626953125 51.95999526977539 10329.42578125 51.9632568359375 14726.8955078125 51.96603775024414 17748.81640625 51.968353271484375 6559.99658203125 51.97063446044922 24643.509765625 51.97385025024414 27341.84375 51.97663497924805 24624.419921875 51.98196029663086 34510.59375 51.98926544189453 25910.416015625 51.99261474609375 29261.734375 51.995513916015625 29698.85546875 51.99844741821289 33725.55859375 52.0008544921875 32606.939453125 52.00770568847656 10817.2421875 52.01012420654297 8588.5361328125 52.012054443359375 15147.486328125 52.015018463134766 18004.34375 52.017757415771484 7474.3330078125 52.02052307128906 23732.64453125 52.02312088012695 13577.9970703125 52.02619171142578 14440.3916015625 52.02909469604492 15234.5576171875 52.03105163574219 19803.982421875 52.033287048339844 13316.2998046875 52.03976821899414 20901.046875 52.041893005371094 11154.2705078125 52.044677734375 9494.1484375 52.047245025634766 7619.80322265625 52.05070495605469 24396.953125 52.0533561706543 4779.599609375 52.05548095703125 11252.9853515625 52.061309814453125 17294.9609375 52.064205169677734 8248.0205078125 52.0662956237793 6855.55615234375 52.07220458984375 15410.052734375 52.08008575439453 3684.380615234375 52.083251953125 12040.4970703125 52.088653564453125 4310.0068359375 52.090763092041016 6220.0810546875 52.09420394897461 9347.2958984375 52.10479736328125 4865.93701171875 59.4608039855957 4080.140380859375 60.139949798583984 3308.87109375 60.754844665527344 3217.423828125 62.86595916748047 3569.168212890625 63.04827880859375 3371.662353515625 66.72537231445312 4801.36328125 66.73542785644531 6394.56201171875 66.74125671386719 8561.6015625 66.7472915649414 8553.7861328125 66.75128936767578 13901.353515625 66.7560043334961 14399.787109375 66.7594985961914 9738.0732421875 66.76423645019531 12506.03125 66.76834106445312 15738.1943359375 66.77491760253906 15340.6201171875 66.77970123291016 16577.5078125 66.78733825683594 27544.16796875 66.791259765625 15991.33984375 66.79730987548828 6900.74169921875 66.80463409423828 11076.5634765625 66.80830383300781 7936.958984375 66.812255859375 8093.49658203125 66.81983947753906 19872.634765625 66.83247375488281 8330.369140625 66.83560943603516 12561.2939453125 66.8438720703125 5645.84375 66.84825134277344 11215.298828125 66.85173797607422 8180.79931640625 66.86334228515625 8703.4228515625 66.86780548095703 5877.70361328125 66.87141418457031 4365.5595703125 66.87531280517578 5419.3349609375 66.8802719116211 6095.9521484375 66.887939453125 4137.939453125 66.90740203857422 4238.10107421875 70.965576171875 6436.20849609375 84.03067779541016 8852.7421875 84.03268432617188 6127.22607421875 84.03533935546875 9733.677734375 84.0373764038086 5833.30712890625 84.0458984375 1470434.125 84.05364227294922 8528.8720703125 84.06098175048828 9938.041015625 84.0627212524414 4693.390625 85.02994537353516 115560.359375 85.49867248535156 11847.9794921875 85.51090240478516 4300.31494140625 87.28833770751953 4788.55029296875 88.8612289428711 7189.42529296875 88.86702728271484 9461.05078125 88.87273406982422 10304.669921875 88.88603973388672 10853.9912109375 88.89817810058594 14650.7138671875 88.90540313720703 7182.8095703125 88.91127014160156 8113.15234375 88.9156265258789 19196.373046875 88.93096923828125 10520.3037109375 88.94188690185547 12477.017578125 88.9544906616211 3903.78173828125 88.96554565429688 13760.123046875 88.9733657836914 4855.333984375 88.97686004638672 4200.537109375 88.98931884765625 7422.740234375 88.99749755859375 6290.13525390625 89.01514434814453 5452.06884765625 89.0220947265625 3572.75537109375 89.02547454833984 5071.1171875 89.032958984375 5397.72705078125 89.06529235839844 3964.164306640625 95.30634307861328 4433.14013671875 101.08721923828125 3561.040283203125 107.56275177001953 3579.705810546875 110.89046478271484 4746.28173828125 124.1142807006836 9410.830078125 124.14453887939453 9374.8505859375 124.15351867675781 13723.8623046875 124.1750259399414 10254.0615234375 124.1832046508789 5533.59423828125 124.21248626708984 6656.11474609375 124.22533416748047 11091.03515625 124.26528930664062 6360.50537109375 124.27751159667969 6477.83154296875 124.2865219116211 4888.4365234375 124.31475067138672 5357.93798828125 128.07290649414062 6824.0556640625 141.82102966308594 3502.74365234375 145.00694274902344 3859.12451171875 146.25634765625 3753.767578125 174.7139892578125 3445.437744140625 178.05470275878906 4163.7666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676316 PEPMASS=341.171783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676316 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676316 SCANS=407 80.77210998535156 3711.131591796875 80.7755126953125 4191.951171875 83.44345092773438 4212.4892578125 85.4749984741211 4312.7548828125 85.4886245727539 13822.17578125 88.85521697998047 4403.00146484375 88.8625259399414 10076.84375 88.87329864501953 8315.1435546875 88.87802124023438 10759.8056640625 88.88670349121094 15028.6982421875 88.89208984375 8023.46337890625 88.8988265991211 13996.0576171875 88.90602111816406 12429.7314453125 88.91169738769531 3291.92919921875 88.91336822509766 3410.746826171875 88.92049407958984 9466.0224609375 88.9276123046875 14677.7529296875 88.93834686279297 8565.09375 88.95594787597656 10231.1376953125 88.9626693725586 5152.18310546875 88.98145294189453 10677.703125 88.99376678466797 4687.3681640625 89.0057144165039 11799.06640625 89.0300064086914 7679.9580078125 89.05389404296875 6731.93798828125 118.20130157470703 4500.671875 119.02507019042969 3629.0732421875 124.12207794189453 10311.1591796875 124.13988494873047 9512.984375 124.14714050292969 10406.2294921875 124.16138458251953 12680.9375 124.17566680908203 4366.14990234375 124.19268798828125 7907.572265625 124.19994354248047 6115.36669921875 124.20948791503906 3842.27197265625 124.22228240966797 9420.96484375 124.2530746459961 6750.240234375 124.26062774658203 4797.740234375 124.28376770019531 4428.75439453125 124.29322052001953 4736.15576171875 124.32483673095703 5132.5947265625 129.7049102783203 4128.8662109375 131.36904907226562 4973.78955078125 146.12619018554688 4066.997802734375 155.88771057128906 4015.1982421875 170.08262634277344 595435.8125 170.7783660888672 3954.65087890625 173.7393341064453 5162.65673828125 185.43040466308594 9213.01953125 185.44227600097656 9385.6083984375 185.4645538330078 9698.033203125 185.49172973632812 6855.0458984375 185.51119995117188 8321.533203125 185.5321502685547 5642.24169921875 185.5731201171875 11376.7197265625 185.5960693359375 6890.01611328125 185.61277770996094 4746.06298828125 185.62998962402344 4761.8408203125 185.6468963623047 9729.2431640625 185.6699981689453 7629.220703125 185.6881103515625 7501.64697265625 185.71768188476562 5670.2744140625 190.90232849121094 4994.49365234375 190.93099975585938 3115.849365234375 190.94049072265625 3451.802001953125 190.99139404296875 8066.23828125 191.0239715576172 6894.9375 191.04232788085938 7600.73974609375 191.11094665527344 52220.22265625 191.17604064941406 11537.806640625 191.1954345703125 9314.337890625 191.22947692871094 4202.3125 191.2484588623047 4374.72314453125 191.291015625 3959.163818359375 191.32028198242188 4828.95751953125 191.34458923339844 3498.046142578125 191.4325408935547 3596.691650390625 192.50625610351562 6611.6318359375 200.09176635742188 7456.84326171875 201.0379180908203 6313.1875 208.23004150390625 5387.3759765625 230.34695434570312 4277.49755859375 237.8916473388672 4983.5888671875 248.99929809570312 3739.300537109375 249.0142059326172 3709.637939453125 250.78948974609375 3913.648681640625 263.54327392578125 7107.7431640625 271.42572021484375 4662.642578125 271.4629211425781 9676.7734375 283.8626403808594 26968.52734375 294.69677734375 4290.28173828125 306.4844055175781 4406.373046875 306.58331298828125 4004.974609375 306.6644592285156 8060.361328125 306.9352111816406 4793.4111328125 341.9060363769531 5427.79931640625 341.95379638671875 27403.111328125 344.2178955078125 7654.23681640625 349.949951171875 6019.494140625 354.5633850097656 10910.177734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676317 PEPMASS=170.082764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676317 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676317 SCANS=372 51.820701599121094 8253.3916015625 51.823081970214844 10316.71875 51.831695556640625 22128.24609375 51.83401870727539 27640.0703125 51.8377799987793 9384.4052734375 51.84001922607422 10916.0986328125 51.84239196777344 23921.064453125 51.84543228149414 29126.916015625 51.85054397583008 23587.8515625 51.85272216796875 16572.017578125 51.85476303100586 23061.08984375 51.857421875 35986.69140625 51.8609504699707 31170.04296875 51.8640022277832 19012.748046875 51.866519927978516 12426.4755859375 51.86960220336914 6787.05859375 51.871829986572266 5656.90966796875 51.87393569946289 17479.455078125 51.87677001953125 39121.61328125 51.879398345947266 14298.6923828125 51.88161087036133 9199.466796875 51.885841369628906 18467.212890625 51.88914489746094 31191.626953125 51.892547607421875 9882.140625 51.8940544128418 5738.57958984375 51.89688491821289 10700.439453125 51.90064239501953 26948.787109375 51.90345001220703 6595.85498046875 51.905155181884766 10685.9033203125 51.912452697753906 16918.728515625 51.915809631347656 10052.75 51.91986846923828 6011.2880859375 51.92362594604492 21154.283203125 51.92631149291992 10032.6708984375 51.931278228759766 6509.154296875 51.93463897705078 18845.671875 51.93705368041992 10252.95703125 51.941612243652344 7035.14501953125 51.94568634033203 13509.2353515625 51.947696685791016 5095.79638671875 51.952796936035156 8361.53515625 51.956642150878906 11931.6015625 51.95891189575195 5717.73681640625 51.963523864746094 5806.607421875 51.96730041503906 5942.75244140625 51.978416442871094 4715.73974609375 51.98982238769531 5057.9990234375 52.067684173583984 4206.17529296875 56.06220245361328 4949.5361328125 56.13884353637695 3705.526123046875 58.35572052001953 4130.37548828125 58.37430953979492 4712.12353515625 62.99098587036133 3447.5283203125 66.5574951171875 4165.01220703125 66.57112884521484 9070.638671875 66.57424926757812 10365.2666015625 66.5823745727539 5078.390625 66.58641815185547 15621.5693359375 66.5907211303711 21908.388671875 66.59564971923828 7221.4345703125 66.60140991210938 10448.5673828125 66.6042709350586 8328.9443359375 66.60771179199219 20124.478515625 66.61302947998047 12825.8974609375 66.61961364746094 12445.8623046875 66.62371063232422 6243.806640625 66.62669372558594 10738.3994140625 66.62975311279297 7687.12353515625 66.63358306884766 6995.861328125 66.6367416381836 11727.7900390625 66.64450073242188 14265.48046875 66.6470947265625 13738.6923828125 66.65105438232422 10282.404296875 66.65572357177734 10497.771484375 66.662841796875 6994.44921875 66.66603088378906 4347.24169921875 66.67184448242188 10868.2236328125 66.67618560791016 5046.98876953125 66.68372344970703 3479.1142578125 66.6874008178711 9296.53125 66.69196319580078 6299.79833984375 66.6960678100586 4601.03515625 66.69891357421875 6590.82373046875 66.70307922363281 5362.55322265625 66.7077865600586 5692.7763671875 66.71154022216797 4026.69970703125 66.71382904052734 3779.248046875 66.71804809570312 4941.25244140625 66.7228012084961 4857.0966796875 70.96577453613281 9790.6279296875 72.36394500732422 3504.931396484375 80.67110443115234 3502.0478515625 81.03073120117188 4175.298828125 84.03069305419922 8239.2373046875 84.03295135498047 7126.337890625 84.03510284423828 7724.00634765625 84.03775024414062 9269.13671875 84.04597473144531 1417956.625 84.0562973022461 7578.40283203125 84.05851745605469 7726.79296875 84.06057739257812 5406.61181640625 84.06336212158203 7708.6328125 84.36824798583984 4174.12841796875 85.03002166748047 98603.2734375 85.50177001953125 13112.6748046875 85.51553344726562 5069.5166015625 88.62739562988281 5873.94580078125 88.63107299804688 6461.3173828125 88.64691925048828 10035.9931640625 88.65184783935547 11397.1904296875 88.66056823730469 5610.17529296875 88.6695327758789 13729.5576171875 88.67919158935547 12090.0146484375 88.68867492675781 10024.208984375 88.6938247680664 11761.70703125 88.69939422607422 7954.9462890625 88.7086181640625 4364.19482421875 88.72208404541016 10508.8125 88.72923278808594 15168.423828125 88.73629760742188 6133.59326171875 88.75312805175781 9204.9287109375 88.7745361328125 7032.82275390625 88.79920196533203 9190.75 88.81097412109375 5075.62646484375 88.81798553466797 4899.478515625 88.82284545898438 7124.03125 88.9494400024414 5575.71533203125 123.81214904785156 7217.2392578125 123.8188247680664 7957.99169921875 123.82718658447266 8583.1875 123.83488464355469 5184.92724609375 123.84156036376953 4969.810546875 123.84945678710938 7890.5009765625 123.85746765136719 5380.9111328125 123.86744689941406 8724.8935546875 123.8905258178711 4774.9814453125 123.90129852294922 12216.830078125 123.91464233398438 4946.29638671875 123.92394256591797 7526.27587890625 123.93408966064453 6818.28076171875 123.95152282714844 6357.23583984375 123.95903015136719 4420.3056640625 124.00077056884766 5680.1611328125 124.33451843261719 3588.969482421875 128.07293701171875 6925.78076171875 130.58192443847656 4569.025390625 132.8857879638672 4291.8876953125 133.99905395507812 4139.63330078125 168.3236541748047 3960.2470703125 184.93865966796875 7903.09228515625 184.95217895507812 9536.900390625 184.96774291992188 4885.150390625 184.9757843017578 4420.46044921875 184.99703979492188 8294.7099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676318 PEPMASS=341.172363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676318 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676318 SCANS=378 80.88827514648438 4573.1767578125 82.01271057128906 3622.33203125 85.50048065185547 4072.74560546875 85.50527954101562 12913.53515625 88.0443115234375 4074.968505859375 88.64930725097656 10487.263671875 88.65586853027344 8658.7548828125 88.66117095947266 8388.2470703125 88.67353057861328 15008.1083984375 88.67554473876953 14141.685546875 88.68079376220703 12290.75390625 88.69083404541016 12105.0810546875 88.69718933105469 7660.86279296875 88.70935821533203 13834.1513671875 88.72447204589844 7929.64892578125 88.73629760742188 5788.0654296875 88.74205780029297 11109.5849609375 88.75064849853516 7902.6884765625 88.75807189941406 4903.6884765625 88.76603698730469 12139.3857421875 88.77024841308594 4633.2744140625 88.77594757080078 6161.50830078125 88.79058074951172 11712.28515625 88.80500793457031 3719.213134765625 88.8149185180664 6764.97314453125 88.83877563476562 5376.20751953125 98.91381072998047 4110.33203125 123.8099594116211 5622.31494140625 123.81922912597656 5403.9404296875 123.82941436767578 4458.986328125 123.85113525390625 9770.263671875 123.86901092529297 10341.7021484375 123.87760925292969 5922.78564453125 123.89553833007812 11410.6240234375 123.9083023071289 4282.1435546875 123.92603302001953 7370.75146484375 123.93521881103516 4589.16162109375 123.9511489868164 6097.55908203125 123.98262023925781 5345.060546875 124.10033416748047 4142.25048828125 131.36029052734375 4105.1982421875 140.17140197753906 3533.79296875 143.55271911621094 4125.9111328125 151.1263427734375 3436.0595703125 170.082763671875 714572.0 184.99595642089844 13812.0595703125 185.026123046875 10826.126953125 185.03924560546875 5256.98681640625 185.05569458007812 7981.1181640625 185.0718231201172 11165.3505859375 185.13156127929688 8934.76171875 185.1497802734375 9097.0830078125 185.17837524414062 8330.5595703125 185.20501708984375 8215.92578125 185.2246551513672 5317.78662109375 185.25111389160156 5821.09765625 185.3254852294922 5260.8076171875 192.5001678466797 3716.885009765625 193.93568420410156 4189.9248046875 200.14016723632812 7755.9736328125 201.0778350830078 10082.779296875 208.25364685058594 6733.61181640625 224.243896484375 5215.37353515625 236.70001220703125 3646.44287109375 246.8927001953125 4262.3447265625 263.57000732421875 5917.8740234375 271.4661560058594 5383.68603515625 283.7619934082031 4929.9453125 283.86358642578125 25762.236328125 290.05328369140625 4117.75537109375 305.8556213378906 6165.25 305.939208984375 7682.14501953125 306.0902099609375 4800.9453125 341.9593811035156 5813.900390625 342.0204162597656 24557.671875 342.0892639160156 4497.05419921875 342.1383056640625 5019.21484375 344.2575378417969 9706.23046875 354.56683349609375 7940.8037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676319 PEPMASS=170.082687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676319 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676319 SCANS=388 50.931583404541016 3912.2109375 51.88491439819336 4460.86181640625 51.88713455200195 6162.3603515625 51.89250946044922 4857.552734375 51.89801788330078 12176.74609375 51.90074920654297 17816.203125 51.9033317565918 17291.169921875 51.908939361572266 26780.802734375 51.91164016723633 39496.1875 51.91376876831055 24384.54296875 51.917510986328125 18248.70703125 51.92058181762695 27576.396484375 51.92340087890625 25787.2109375 51.92591857910156 20065.27734375 51.92904281616211 28635.677734375 51.9332160949707 33557.87109375 51.9366569519043 31705.212890625 51.93843460083008 30371.2734375 51.9439582824707 12380.3798828125 51.94571304321289 6589.8935546875 51.94731903076172 8537.0546875 51.94865417480469 11181.849609375 51.9510383605957 11467.6201171875 51.95387268066406 10830.9052734375 51.956729888916016 15149.283203125 51.95989990234375 23687.505859375 51.9661979675293 18408.494140625 51.96937942504883 16016.0537109375 51.970943450927734 13181.7724609375 51.97365951538086 7022.18505859375 51.97671127319336 20740.232421875 51.98057556152344 6632.87548828125 51.98249053955078 8161.95556640625 51.98402786254883 8488.7119140625 51.98753356933594 22297.966796875 51.989593505859375 6428.1640625 51.99163055419922 7176.6083984375 51.994964599609375 8975.447265625 51.998329162597656 20441.458984375 52.00576400756836 8158.39501953125 52.009098052978516 17201.005859375 52.01144790649414 6018.31005859375 52.016727447509766 7791.7041015625 52.02006530761719 12010.3076171875 52.021934509277344 5654.6025390625 52.031158447265625 6764.951171875 52.0334587097168 5638.25537109375 52.041969299316406 5787.88525390625 52.049468994140625 5394.17431640625 52.05775833129883 5348.05322265625 58.362388610839844 5640.21826171875 58.615699768066406 5136.40966796875 63.05767822265625 3568.07177734375 65.88646697998047 4331.8544921875 66.65167999267578 3692.823974609375 66.65606689453125 5502.21142578125 66.65998077392578 8343.75 66.66561126708984 4373.23291015625 66.66812896728516 6830.8564453125 66.67240905761719 13977.767578125 66.67569732666016 18440.04296875 66.67870330810547 6809.74169921875 66.68116760253906 11385.7265625 66.68543243408203 9294.0986328125 66.6891860961914 21350.240234375 66.69342041015625 11814.7529296875 66.69786834716797 14122.796875 66.70608520507812 19557.826171875 66.7087631225586 21887.31640625 66.71278381347656 6670.734375 66.71651458740234 4891.20947265625 66.7189712524414 7029.8369140625 66.72305297851562 13349.552734375 66.72693634033203 8180.6435546875 66.73446655273438 6114.22607421875 66.74005126953125 17100.6796875 66.75189971923828 12003.66796875 66.7563247680664 9155.8388671875 66.7625732421875 7684.70068359375 66.76718139648438 12034.0498046875 66.77275848388672 5945.4677734375 66.77822875976562 4667.35302734375 66.78294372558594 9176.5146484375 66.78873443603516 4391.4140625 66.794189453125 6172.12890625 66.79898834228516 9189.0849609375 66.80982208251953 4374.189453125 66.81473541259766 6030.15966796875 68.89677429199219 3467.83544921875 70.96598815917969 8112.4267578125 74.96159362792969 3785.230224609375 78.2760009765625 4735.3427734375 83.67900848388672 3701.376953125 83.9957504272461 7347.14599609375 83.9979248046875 5811.52197265625 84.005126953125 10356.8720703125 84.0097427368164 11261.9033203125 84.0118637084961 8878.28125 84.014404296875 13180.3076171875 84.01644134521484 9483.890625 84.01886749267578 10409.5634765625 84.02133178710938 14157.6328125 84.0235595703125 14374.2958984375 84.02603149414062 19224.47265625 84.02816009521484 16486.404296875 84.03059387207031 19447.5078125 84.03294372558594 24975.8984375 84.03524017333984 23874.40625 84.03743743896484 19140.77734375 84.04594421386719 3958587.75 84.0540542602539 22134.84375 84.05615997314453 24499.505859375 84.05840301513672 20240.1953125 84.06089782714844 22531.18359375 84.06310272216797 18402.0 84.06554412841797 17976.755859375 84.06777954101562 15090.54296875 84.0702133178711 16074.796875 84.07243347167969 12180.89453125 84.07482147216797 11166.8232421875 84.07699584960938 8911.6845703125 84.07964324951172 12027.0810546875 84.08125305175781 6338.89453125 84.0842514038086 11004.4404296875 84.08641815185547 7470.60791015625 84.09127807617188 9725.005859375 84.09330749511719 6043.8662109375 85.02995300292969 291315.28125 85.48865509033203 14929.4306640625 85.50303649902344 5269.75146484375 88.48967742919922 3868.166259765625 88.76131439208984 10573.98828125 88.76618194580078 7726.10888671875 88.77640533447266 7664.6572265625 88.78379821777344 14434.3984375 88.8010482788086 5851.41357421875 88.8072509765625 18341.708984375 88.83345794677734 12960.880859375 88.85022735595703 5972.42919921875 88.85637664794922 10928.05859375 88.86968231201172 7062.1845703125 88.87944793701172 8976.607421875 88.88494110107422 5717.31884765625 88.89447021484375 7064.9189453125 88.91363525390625 3526.9814453125 88.9186019897461 5709.103515625 88.93795013427734 5430.7236328125 88.95098114013672 5440.32568359375 100.41371154785156 4030.667724609375 101.7743911743164 4078.976318359375 123.96394348144531 6512.4794921875 123.99622344970703 8952.6484375 124.0037841796875 12713.134765625 124.02203369140625 8097.18359375 124.03253936767578 8092.6259765625 124.06362915039062 9844.9296875 124.07364654541016 12405.849609375 124.1129379272461 5038.04345703125 124.1256103515625 7506.60107421875 124.16500854492188 6335.5498046875 124.20750427246094 5098.8828125 128.0723114013672 4935.1884765625 131.36474609375 6789.6513671875 162.09219360351562 3603.669921875 175.83755493164062 3914.514404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676320 PEPMASS=341.17215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676320 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676320 SCANS=391 80.82376098632812 3512.500244140625 80.83707427978516 3404.20703125 85.47745513916016 10859.4970703125 85.89984130859375 4528.28662109375 87.1181411743164 3677.463134765625 88.75062561035156 7223.7236328125 88.76019287109375 14689.0625 88.7660903930664 5963.83154296875 88.77336120605469 13755.947265625 88.78472900390625 15176.1923828125 88.7923583984375 5595.56396484375 88.79740905761719 7131.2265625 88.80572509765625 12466.3544921875 88.81095123291016 7935.0 88.81707763671875 10259.2978515625 88.83915710449219 6372.4326171875 88.84275817871094 5765.98974609375 88.85177612304688 6661.21484375 88.86026000976562 10061.91796875 88.87605285644531 4694.37939453125 88.88441467285156 9732.552734375 88.89855194091797 3894.295166015625 88.90804290771484 7382.09130859375 88.9415283203125 7674.38525390625 88.98091888427734 4476.310546875 104.19269561767578 4098.61328125 105.48807525634766 3598.14501953125 113.71786499023438 3717.55078125 119.83329010009766 3811.174072265625 123.95822143554688 8202.298828125 123.96971893310547 5054.7265625 123.97940063476562 9460.5693359375 123.99858093261719 9355.740234375 124.0094985961914 7932.13916015625 124.01996612548828 9910.818359375 124.03289031982422 7974.5283203125 124.0500717163086 9106.044921875 124.0677261352539 7451.23681640625 124.08553314208984 5549.38525390625 124.11200714111328 5891.29638671875 124.12261962890625 9214.3212890625 127.45124816894531 3719.977294921875 138.81622314453125 3999.837158203125 157.54531860351562 5049.4697265625 161.0449981689453 3548.253662109375 163.6669464111328 3519.402099609375 167.26956176757812 4092.567138671875 170.08270263671875 702128.75 171.47802734375 4737.8515625 185.1869354248047 9283.1259765625 185.2041473388672 9296.8173828125 185.21890258789062 6964.4404296875 185.2367401123047 13268.390625 185.2608184814453 10089.6455078125 185.2940673828125 8458.8173828125 185.3134002685547 10355.8056640625 185.34840393066406 11438.240234375 185.37599182128906 5947.48388671875 185.39706420898438 4318.6533203125 185.4248046875 10839.0322265625 185.4972381591797 7675.3720703125 185.57008361816406 5019.2080078125 185.6660614013672 4073.2431640625 200.1163330078125 7434.58984375 201.05897521972656 9269.765625 208.2356414794922 5800.212890625 211.01010131835938 3802.1494140625 263.5472412109375 6283.02734375 269.99371337890625 4604.30810546875 271.4129333496094 4753.75146484375 271.4568176269531 6355.7021484375 280.92626953125 4425.359375 281.5495910644531 3928.9267578125 283.4765930175781 5343.1259765625 283.86279296875 26226.55078125 306.225830078125 5852.49658203125 306.2489013671875 3790.5068359375 306.30096435546875 4622.275390625 306.3318786621094 6413.529296875 306.4316711425781 5307.63671875 325.3905944824219 4974.24560546875 341.914306640625 27784.783203125 344.2225646972656 8602.783203125 349.9510498046875 6319.55419921875 354.4806823730469 8332.59375 354.5708312988281 5378.0068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676321 PEPMASS=170.082611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676321 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676321 SCANS=458 50.294898986816406 3011.413330078125 50.29627990722656 3106.279296875 51.915714263916016 6169.3486328125 51.921470642089844 4487.78564453125 51.92384719848633 13024.9443359375 51.92643356323242 16343.6943359375 51.92939758300781 14245.203125 51.93460464477539 29138.32421875 51.93717575073242 27036.091796875 51.94038391113281 31638.91796875 51.9453010559082 38569.0859375 51.94905090332031 5313.79736328125 51.95204544067383 28387.392578125 51.95718765258789 26134.447265625 51.959205627441406 39640.375 51.961395263671875 22197.43359375 51.96465301513672 9050.9345703125 51.9664306640625 11174.435546875 51.968666076660156 24242.505859375 51.971412658691406 32018.724609375 51.97384262084961 24738.65234375 51.97598648071289 5690.3525390625 51.98118209838867 15022.25390625 51.98472595214844 13037.7607421875 51.993186950683594 27713.97265625 51.997222900390625 4195.49267578125 52.004112243652344 29185.220703125 52.00754928588867 4917.9462890625 52.00886535644531 4928.52685546875 52.01500701904297 26098.33984375 52.0182991027832 4995.896484375 52.02581787109375 19521.416015625 52.036861419677734 12828.2685546875 52.04761505126953 13912.3349609375 52.054443359375 6724.73681640625 52.05682373046875 4996.04931640625 52.05918884277344 3477.131103515625 52.0599479675293 3253.548095703125 52.06978988647461 3462.420166015625 52.08068084716797 3613.683349609375 52.133060455322266 3734.8603515625 56.905765533447266 3500.351806640625 58.35845184326172 3618.271240234375 61.01437759399414 3300.093505859375 61.55097198486328 3478.0068359375 62.92036056518555 5216.50537109375 63.036067962646484 4181.88232421875 64.81853485107422 3936.6015625 66.69368743896484 7032.04638671875 66.69684600830078 4912.5166015625 66.69886779785156 4783.09716796875 66.70262908935547 9936.609375 66.7048110961914 12908.8876953125 66.70948028564453 17032.810546875 66.71261596679688 12841.439453125 66.71465301513672 12478.9130859375 66.7175064086914 14740.337890625 66.719482421875 16528.7421875 66.72759246826172 18436.376953125 66.73381042480469 20825.66796875 66.73793029785156 13230.205078125 66.74031066894531 14276.509765625 66.74761962890625 7936.74951171875 66.75129699707031 20461.373046875 66.758544921875 14247.98828125 66.77056121826172 10552.2294921875 66.77405548095703 8214.9013671875 66.78679656982422 18405.0625 66.79898834228516 5986.5986328125 66.8026123046875 16904.974609375 66.81852722167969 11125.3994140625 66.82454681396484 4085.552734375 66.83045959472656 5284.88671875 66.83445739746094 7645.017578125 66.85053253173828 7139.8427734375 66.86614227294922 5025.681640625 66.86878967285156 3359.0869140625 67.18663024902344 3848.103759765625 68.73953247070312 3878.206298828125 70.96570587158203 7375.8916015625 74.9576416015625 4046.470947265625 75.09880828857422 3447.651123046875 77.34126281738281 3791.034912109375 79.56998443603516 5115.884765625 80.95988464355469 4973.2587890625 80.98255920410156 4308.705078125 84.0458984375 395845.0 85.0299072265625 32507.615234375 85.50846099853516 12584.9697265625 88.79973602294922 4557.91162109375 88.8056640625 6564.52392578125 88.8110122680664 9573.30859375 88.82211303710938 11167.8525390625 88.8296890258789 6682.00537109375 88.83551788330078 18668.29296875 88.84493255615234 12217.3095703125 88.85381317138672 11279.40625 88.8656234741211 9317.3876953125 88.86982727050781 14258.814453125 88.8810043334961 6913.03662109375 88.88726043701172 5259.37744140625 88.9006576538086 9815.900390625 88.9193115234375 6575.77294921875 88.92473602294922 9807.865234375 88.93000030517578 3365.115234375 88.94384002685547 7159.9521484375 88.94967651367188 8774.4384765625 88.96792602539062 6998.79638671875 88.9738998413086 6030.25 88.99662780761719 5307.61083984375 89.02227783203125 5552.88134765625 89.04305267333984 3809.702880859375 95.3248519897461 4183.27783203125 98.30583190917969 3648.601806640625 106.38568878173828 3703.3359375 107.67205047607422 3230.955078125 107.67790222167969 4072.728515625 109.4966812133789 3825.768798828125 120.55320739746094 4463.81005859375 124.02765655517578 9303.0732421875 124.04446411132812 7531.12060546875 124.05493927001953 3487.312255859375 124.06684112548828 11737.1689453125 124.07479858398438 6374.69921875 124.08490753173828 9312.9208984375 124.09880065917969 5923.28076171875 124.11347961425781 8486.669921875 124.12081146240234 6616.90625 124.14381408691406 6466.060546875 124.15612030029297 7882.306640625 124.16650390625 7574.3525390625 124.1815185546875 5607.4736328125 124.19623565673828 6012.56884765625 124.20681762695312 6431.14697265625 124.21224212646484 4402.19677734375 124.8701400756836 4189.23828125 128.07225036621094 7441.34375 141.7139434814453 5005.416015625 141.79847717285156 3522.558349609375 150.56092834472656 4105.10205078125 152.93516540527344 4720.3525390625 164.93023681640625 4293.32373046875 168.66921997070312 3607.9599609375 175.4188690185547 4028.18505859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676322 PEPMASS=341.172089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_2_oxopyrrolidin_1_yl_butanoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_2_oxopyrrolidin_1_yl_butanoic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)N(C1)CCCC(=O)O INCHI=InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12) INCHIAUX=WRDMYTORSDPYMO-UHFFFAOYSA-N PUBMED=3146689.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676322 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676322 SCANS=591 80.81746673583984 4132.69091796875 80.85883331298828 3656.647216796875 85.48750305175781 5575.73095703125 85.49639892578125 8992.2646484375 85.50601959228516 5520.3916015625 88.83307647705078 3672.1357421875 88.8382797241211 5850.57275390625 88.84347534179688 8140.80712890625 88.84648132324219 9985.5244140625 88.85711669921875 9909.6455078125 88.86305236816406 6276.0634765625 88.8702621459961 17402.009765625 88.87997436523438 8600.025390625 88.88934326171875 12508.0771484375 88.89451599121094 4205.4794921875 88.91389465332031 10719.8564453125 88.92156219482422 6596.61962890625 88.927490234375 8562.09765625 88.9364242553711 7940.05517578125 88.94050598144531 9263.4853515625 88.95374298095703 7445.6904296875 88.9601821899414 6021.26611328125 88.96479034423828 10035.9091796875 88.96826171875 7625.8525390625 88.97496032714844 4657.03076171875 88.989501953125 8091.951171875 88.9921646118164 6943.30126953125 89.01779174804688 5109.02099609375 95.2897720336914 3939.84033203125 95.31466674804688 4100.3671875 95.63064575195312 3621.381103515625 124.07575988769531 5756.79638671875 124.0919418334961 5858.1201171875 124.10151672363281 5759.04638671875 124.1157455444336 12642.6865234375 124.13895416259766 6274.29833984375 124.15630340576172 5163.064453125 124.18598937988281 10503.3154296875 124.20099639892578 7756.046875 124.23068237304688 8505.220703125 124.27086639404297 5258.72314453125 124.31344604492188 5702.0400390625 170.0826873779297 543835.875 171.46971130371094 3912.195556640625 185.3977508544922 13312.474609375 185.43170166015625 9617.6318359375 185.4736785888672 10806.90234375 185.49957275390625 7829.4619140625 185.5139617919922 4883.84765625 185.5233917236328 4082.586669921875 185.5413055419922 13724.2880859375 185.5967559814453 8351.173828125 185.61581420898438 5665.5966796875 185.6343994140625 5245.7646484375 185.65414428710938 5673.712890625 185.67196655273438 6930.04443359375 185.68545532226562 5140.96826171875 185.7081298828125 4878.9306640625 185.7288055419922 5569.314453125 185.7462921142578 4693.451171875 188.09295654296875 72420.5703125 200.11553955078125 6993.48291015625 201.0489044189453 8075.6337890625 208.23667907714844 4356.6220703125 229.19427490234375 3738.080322265625 255.13555908203125 18858.904296875 260.46112060546875 3902.674560546875 263.55126953125 8525.2685546875 271.3765563964844 4443.716796875 271.4259338378906 6441.8427734375 271.625732421875 5015.0009765625 279.4378967285156 4248.5078125 283.6729431152344 5285.2646484375 283.8632507324219 26138.271484375 283.95721435546875 3825.48193359375 289.707763671875 3682.171875 306.3343200683594 3561.8193359375 306.4216613769531 5872.87646484375 306.59808349609375 6542.376953125 306.7281799316406 5305.55078125 338.3710632324219 4278.64501953125 341.8033752441406 3634.003173828125 341.8621826171875 5684.833984375 341.9712829589844 15577.28125 342.01226806640625 16919.3984375 344.225341796875 8099.99609375 354.3910827636719 5850.21630859375 354.4494934082031 7320.1728515625 354.5204162597656 5146.220703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676323 PEPMASS=193.050339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676323 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676323 SCANS=972 55.80854415893555 5012.5205078125 55.811424255371094 11430.9853515625 55.814247131347656 12045.9638671875 55.820194244384766 11654.6533203125 55.82360076904297 17074.1640625 55.8262939453125 29100.115234375 55.83208084106445 8458.271484375 55.838134765625 29699.861328125 55.84197998046875 14133.1474609375 55.847679138183594 33193.60546875 55.85300827026367 12369.314453125 55.861083984375 10104.9716796875 55.86367416381836 10742.8974609375 55.86682891845703 6707.28125 55.87264633178711 21885.3046875 55.87609100341797 9539.224609375 55.8796501159668 5695.1650390625 55.884498596191406 14790.6513671875 55.891334533691406 8198.404296875 55.89460754394531 8725.11328125 55.89690017700195 12472.37890625 55.89990234375 4280.20947265625 55.90348434448242 8478.341796875 55.90654754638672 7461.74462890625 55.90925598144531 10364.85546875 55.915618896484375 5683.27001953125 55.91838455200195 5310.26708984375 55.92128372192383 8936.447265625 55.933712005615234 5107.60205078125 64.04286193847656 3561.775390625 65.90680694580078 3555.4365234375 71.66193389892578 4145.810546875 71.68328094482422 5652.13232421875 71.69698333740234 9046.0654296875 71.70103454589844 16283.623046875 71.70960998535156 5283.8046875 71.71858978271484 20824.916015625 71.72782135009766 8616.341796875 71.73176574707031 18938.265625 71.75056457519531 10054.1064453125 71.75542449951172 10029.3330078125 71.76265716552734 7189.7314453125 71.7676010131836 12567.0751953125 71.7728500366211 6659.61962890625 71.785400390625 9600.1181640625 71.79499816894531 4125.41259765625 71.80349731445312 7387.3349609375 71.8127670288086 9152.490234375 71.83071899414062 6765.71337890625 85.20989990234375 3619.841064453125 85.21735382080078 12889.322265625 85.23051452636719 6236.15283203125 87.96739959716797 4317.7099609375 92.4313735961914 4089.8623046875 95.45135498046875 8872.716796875 95.45833587646484 4181.1552734375 95.47838592529297 15760.6494140625 95.49217987060547 12722.9501953125 95.49870300292969 8352.876953125 95.51812744140625 5949.0751953125 95.52444458007812 7314.82373046875 95.53448486328125 6655.99609375 95.5457992553711 4948.61865234375 95.55280303955078 6615.95556640625 95.56156158447266 6806.80712890625 95.5877914428711 6006.34228515625 95.61170196533203 3909.8271484375 95.98907470703125 3229.984375 102.79945373535156 4324.76318359375 107.05050659179688 31136.83984375 108.89437103271484 3583.52978515625 117.03485107421875 84208.2421875 117.57453918457031 4005.66064453125 117.65670013427734 4113.056640625 119.70079040527344 4469.3916015625 121.02971649169922 22085.7890625 121.06515502929688 4916.5400390625 133.3446044921875 12521.9814453125 133.35304260253906 9639.7333984375 133.36697387695312 5764.05517578125 133.3928680419922 4731.4716796875 133.3997802734375 8319.142578125 133.41282653808594 9388.1689453125 133.4226837158203 8197.8828125 133.43275451660156 8458.728515625 133.4405517578125 4117.5126953125 133.47738647460938 6724.92431640625 133.48202514648438 6309.7919921875 133.52059936523438 6082.638671875 133.9179229736328 11024.9248046875 133.92730712890625 11661.90625 133.95059204101562 11959.2109375 133.9549102783203 9849.076171875 133.9645233154297 14232.0859375 133.96913146972656 14371.6123046875 133.973876953125 14898.7080078125 133.9785614013672 15430.26171875 133.98292541503906 14941.845703125 133.98817443847656 23794.76171875 133.9922637939453 17371.56640625 133.99740600585938 24721.14453125 134.00180053710938 22556.763671875 134.0067901611328 30151.2734375 134.0112762451172 28490.626953125 134.01593017578125 31737.873046875 134.02096557617188 36985.1640625 134.03746032714844 5165010.5 134.05291748046875 20573.474609375 134.05828857421875 35744.21875 134.06292724609375 32903.2265625 134.06753540039062 27938.9140625 134.07241821289062 28429.158203125 134.07672119140625 19932.923828125 134.08187866210938 24217.89453125 134.08590698242188 14944.0 134.09127807617188 21166.568359375 134.09559631347656 14561.6396484375 134.10052490234375 15754.65234375 134.10513305664062 13261.8505859375 134.1097869873047 11990.87109375 134.119384765625 12624.75390625 134.12353515625 7996.6884765625 134.1429443359375 10400.9462890625 134.14698791503906 5846.22021484375 134.15237426757812 10581.7314453125 134.15606689453125 5114.1083984375 137.02452087402344 45645.1484375 144.2490997314453 3559.17822265625 148.8500213623047 6824.10498046875 148.8548583984375 10618.54296875 148.90420532226562 15317.2509765625 148.9268798828125 8582.8134765625 148.93179321289062 16966.279296875 148.93775939941406 9123.6806640625 148.94277954101562 17389.58984375 148.95411682128906 13027.28515625 148.95928955078125 18307.33203125 148.965087890625 18173.59375 148.97036743164062 17634.091796875 148.97584533691406 20512.92578125 148.99822998046875 21295.091796875 149.00320434570312 35023.796875 149.00906372070312 27476.939453125 149.0142822265625 39216.77734375 149.02003479003906 33620.53125 149.0252685546875 47552.16015625 149.03097534179688 43103.91015625 149.03643798828125 46726.328125 149.04188537597656 53275.32421875 149.04791259765625 39682.41015625 149.06089782714844 7475855.5 149.08055114746094 35962.875 149.0857391357422 53909.28125 149.0913543701172 49674.56640625 149.096923828125 42437.37109375 149.10231018066406 40668.36328125 149.1081085205078 32078.537109375 149.11322021484375 35813.49609375 149.11911010742188 24333.498046875 149.12425231933594 30552.591796875 149.1631622314453 13881.080078125 149.16831970214844 19072.701171875 149.2232208251953 13704.0634765625 149.58863830566406 10116.5576171875 149.59796142578125 5554.626953125 157.4439697265625 4885.1435546875 165.0553741455078 6245.52099609375 173.51478576660156 5799.7041015625 177.75076293945312 4581.61572265625 177.75904846191406 5163.48388671875 177.7954559326172 5002.8681640625 177.8066864013672 5795.90478515625 177.8222198486328 7732.0263671875 177.8311004638672 6916.73828125 177.8452911376953 6869.9248046875 177.85977172851562 6883.4453125 177.86740112304688 6789.44482421875 177.88059997558594 11497.921875 177.8939971923828 11059.9384765625 177.90296936035156 11305.880859375 177.9109344482422 9597.9208984375 177.92405700683594 12626.2373046875 177.93333435058594 12157.712890625 177.9385528564453 15404.384765625 177.95252990722656 18827.431640625 177.9674835205078 21261.310546875 177.98255920410156 24916.271484375 177.98939514160156 27144.341796875 177.9970245361328 26152.177734375 178.00210571289062 28152.078125 178.02713012695312 5493949.5 178.0596160888672 28473.205078125 178.0673828125 29410.94140625 178.08151245117188 23971.404296875 178.09078979492188 17772.263671875 178.09579467773438 17570.07421875 178.10450744628906 14481.236328125 178.1105194091797 15709.05078125 178.12469482421875 12672.478515625 178.1324005126953 12064.9873046875 178.14576721191406 11200.466796875 178.15403747558594 9433.21484375 178.16796875 8945.38671875 178.17572021484375 7932.68017578125 178.18270874023438 7639.3193359375 178.19662475585938 7640.2412109375 178.20433044433594 7491.44775390625 178.21820068359375 6690.9609375 178.24012756347656 5822.41064453125 178.2537384033203 6765.1181640625 178.26837158203125 5057.90673828125 178.2763671875 4438.361328125 193.05059814453125 147041.03125 194.0538330078125 26320.064453125 199.0891876220703 4638.423828125 199.1751708984375 6497.7333984375 199.193359375 12679.32421875 199.2421112060547 4693.40966796875 199.26695251464844 12249.6337890625 199.2949981689453 6620.83984375 199.33477783203125 10665.923828125 199.36155700683594 5491.5478515625 199.40838623046875 4523.8154296875 199.42015075683594 5869.15185546875 199.49227905273438 6640.548828125 199.65721130371094 10644.81640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676324 PEPMASS=387.107758 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676324 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676324 SCANS=1044 95.44879913330078 4995.5703125 95.46783447265625 6174.3525390625 95.47604370117188 10410.2490234375 95.48350524902344 8305.0693359375 95.49352264404297 9242.7646484375 95.49930572509766 4339.49658203125 95.50536346435547 5198.88818359375 95.50918579101562 5879.47216796875 95.52693176269531 12249.3330078125 95.53922271728516 8250.390625 95.5655746459961 8012.10205078125 95.57731628417969 9956.6533203125 95.59017944335938 4995.4716796875 95.60433959960938 5801.90283203125 95.63140106201172 5515.5556640625 116.24964141845703 4824.29150390625 118.02103424072266 4126.21728515625 118.8501205444336 4092.504150390625 131.21807861328125 5453.87158203125 133.3496856689453 7897.22119140625 133.35842895507812 6847.66259765625 133.38743591308594 6534.30322265625 133.40072631835938 7172.55908203125 133.41329956054688 4960.4833984375 133.4229736328125 9252.3173828125 133.4435272216797 7453.32958984375 133.44996643066406 7423.49169921875 133.46151733398438 5567.486328125 133.49505615234375 6989.0537109375 137.52703857421875 3814.506591796875 140.23593139648438 3778.561279296875 160.0528564453125 12069.2802734375 166.94374084472656 4135.8779296875 173.5374755859375 4148.322265625 174.68026733398438 4276.6083984375 175.07656860351562 6219.96484375 182.3787841796875 4302.11083984375 187.5030517578125 3705.51953125 190.968505859375 4186.92822265625 192.28302001953125 7707.2353515625 193.05197143554688 5019.0009765625 198.80487060546875 3913.963134765625 198.85037231445312 7064.0791015625 199.15130615234375 4141.76025390625 199.16806030273438 6638.68994140625 199.1942138671875 7439.2041015625 199.2272186279297 9299.0390625 199.25082397460938 6232.75146484375 199.2677001953125 8838.7548828125 199.29258728027344 8006.08056640625 199.3113555908203 8354.7294921875 199.35897827148438 10895.2568359375 199.44297790527344 9514.01953125 199.52679443359375 5965.72900390625 199.60513305664062 4272.00439453125 199.6571502685547 8716.521484375 204.04164123535156 10535.708984375 205.93753051757812 6495.25537109375 214.2384033203125 5248.013671875 219.06582641601562 119391.9140625 219.3756866455078 3857.050537109375 240.3915252685547 3908.836181640625 244.03797912597656 4043.986083984375 245.46670532226562 3727.671630859375 260.640869140625 10042.822265625 263.054443359375 15007.974609375 271.14935302734375 11296.109375 273.6123352050781 5768.99609375 280.727783203125 5090.44189453125 283.8633117675781 8949.6064453125 284.1059265136719 13704.9794921875 296.0694885253906 4855.02685546875 299.12811279296875 106229.578125 318.60076904296875 4126.4423828125 325.1065673828125 9502.583984375 327.8489074707031 4451.59033203125 328.0948791503906 43808.67578125 329.2647705078125 4880.28173828125 329.3373718261719 3828.809326171875 329.3819885253906 5060.49609375 329.6996765136719 4035.862548828125 340.4270935058594 11952.4423828125 340.85076904296875 26299.703125 343.11810302734375 1005310.0 354.1529846191406 12519.8642578125 354.84466552734375 4121.818359375 369.0976867675781 79425.6953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676325 PEPMASS=193.050201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676325 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676325 SCANS=927 53.35142517089844 3576.940673828125 55.59043884277344 3746.84716796875 55.79866409301758 6823.2294921875 55.8023681640625 16766.984375 55.8052978515625 14853.4599609375 55.80865478515625 5915.36279296875 55.81087875366211 16339.1494140625 55.813594818115234 24794.447265625 55.81709671020508 18191.048828125 55.82049560546875 15730.263671875 55.8238639831543 14523.427734375 55.828975677490234 11445.03515625 55.832374572753906 22479.224609375 55.836544036865234 11344.0234375 55.840457916259766 19864.40234375 55.84574508666992 12353.2001953125 55.848472595214844 7699.78857421875 55.850257873535156 9861.13671875 55.85453414916992 15969.51953125 55.85832977294922 9461.1630859375 55.86034393310547 8600.6494140625 55.86246871948242 9575.228515625 55.8673210144043 18093.96484375 55.8724479675293 10447.2607421875 55.874114990234375 8076.31591796875 55.879852294921875 17187.06640625 55.88434982299805 8443.9970703125 55.89226531982422 15359.8974609375 55.8962516784668 7408.037109375 55.90119934082031 4234.35107421875 55.90436935424805 12090.6904296875 55.90776824951172 5319.0380859375 55.91682434082031 7057.88330078125 55.91984176635742 4239.60009765625 55.928680419921875 4933.6611328125 57.72832489013672 4686.037109375 66.9317855834961 4648.09765625 67.28841400146484 4020.122314453125 71.66633605957031 5270.80712890625 71.67214965820312 5509.599609375 71.68392181396484 7903.98193359375 71.68879699707031 15276.6962890625 71.69486236572266 11389.05859375 71.69876861572266 3668.985107421875 71.70138549804688 7578.73876953125 71.70669555664062 6617.69140625 71.71273803710938 10940.44921875 71.71784210205078 7644.30908203125 71.72315979003906 15896.373046875 71.73011016845703 6527.15087890625 71.73493194580078 5998.74853515625 71.74461364746094 12098.1875 71.74911499023438 9585.5791015625 71.75279235839844 6684.232421875 71.75684356689453 8215.56640625 71.7626953125 9658.4814453125 71.76615905761719 6700.22900390625 71.77694702148438 3971.48974609375 71.7833023071289 6104.0986328125 71.7996597290039 4566.984375 75.32454681396484 4280.1865234375 79.85820770263672 3562.531494140625 85.22464752197266 5272.5673828125 85.23255157470703 7835.68115234375 88.38998413085938 4511.06103515625 89.83345031738281 4086.025146484375 91.66867065429688 4510.68896484375 92.98062133789062 4148.74658203125 94.80492401123047 3849.979248046875 95.4134750366211 4338.64599609375 95.43360900878906 8412.716796875 95.43965148925781 10753.9111328125 95.44822692871094 7095.08154296875 95.45532989501953 6552.03076171875 95.46556091308594 9647.513671875 95.47488403320312 8921.8515625 95.48471069335938 6483.3466796875 95.49618530273438 5477.3466796875 95.50656127929688 8687.5869140625 95.52139282226562 5458.18505859375 95.52774810791016 8413.2919921875 95.53514862060547 5883.44482421875 95.55438232421875 10120.2392578125 95.58174896240234 7010.58203125 95.60807800292969 4100.54833984375 107.05036926269531 33702.45703125 112.41770935058594 4245.806640625 117.03479766845703 98511.53125 121.02951049804688 23157.29296875 121.0660629272461 5470.79931640625 123.32172393798828 4754.17578125 123.4109878540039 3663.36865234375 133.2872772216797 7218.73583984375 133.29757690429688 7491.927734375 133.31053161621094 6518.17236328125 133.33319091796875 7316.947265625 133.3447265625 7684.943359375 133.390869140625 6212.95849609375 133.39892578125 7363.36181640625 133.43856811523438 4872.1884765625 133.44509887695312 4870.66796875 133.4602813720703 5984.9287109375 133.89913940429688 9751.763671875 133.90260314941406 4765.75732421875 133.92257690429688 10864.3203125 133.92665100097656 7730.60009765625 133.93649291992188 11941.076171875 133.9409942626953 9871.8056640625 133.9455108642578 9364.0966796875 133.9505157470703 13634.654296875 133.95484924316406 10481.109375 133.9692840576172 17290.291015625 133.97377014160156 16021.87890625 133.9785614013672 17429.265625 133.98309326171875 17107.5546875 133.98794555664062 20958.50390625 133.99258422851562 22603.71484375 133.99728393554688 25389.291015625 134.00198364257812 27973.544921875 134.0067596435547 32339.802734375 134.01119995117188 31294.05859375 134.01612854003906 36863.921875 134.0203857421875 25224.408203125 134.03744506835938 5552853.5 134.05357360839844 36602.3125 134.0582275390625 36838.7421875 134.06288146972656 33347.171875 134.06764221191406 30681.107421875 134.0720977783203 25150.84765625 134.07704162597656 26374.689453125 134.081787109375 24929.125 134.08624267578125 18986.697265625 134.09109497070312 19640.009765625 134.09588623046875 19204.94921875 134.10032653808594 14510.2392578125 134.10511779785156 13814.02734375 134.10987854003906 15685.59765625 134.1143798828125 11604.5615234375 134.12400817871094 12741.4404296875 134.12844848632812 10290.8828125 134.1334991455078 11485.9580078125 134.13780212402344 8972.1630859375 134.16644287109375 10744.5244140625 134.1699676513672 5226.3447265625 134.24661254882812 5291.68212890625 134.25062561035156 6983.60400390625 137.02464294433594 54718.3515625 142.2121124267578 3647.451904296875 143.24835205078125 4054.471923828125 148.53578186035156 6717.72265625 148.85545349121094 8541.3896484375 148.86024475097656 10514.84765625 148.9649658203125 18611.330078125 148.9702606201172 22422.955078125 148.98147583007812 21093.1171875 148.98678588867188 27208.115234375 149.00340270996094 30241.828125 149.0089569091797 30836.919921875 149.01441955566406 38179.90234375 149.01988220214844 42428.92578125 149.02537536621094 47492.63671875 149.0308074951172 49791.52734375 149.04212951660156 35123.25390625 149.06088256835938 7788155.5 149.08016967773438 54886.00390625 149.0858917236328 54547.69921875 149.09141540527344 48986.56640625 149.09695434570312 44671.34375 149.10232543945312 38114.3125 149.10784912109375 37169.515625 149.11337280273438 33426.16015625 149.1189727783203 28636.41796875 149.1243896484375 28330.041015625 149.12986755371094 27107.4921875 149.13548278808594 21226.345703125 149.14088439941406 22507.70703125 149.1520233154297 16089.7353515625 149.1573028564453 19732.43359375 149.1800537109375 10657.078125 149.18482971191406 19493.2109375 149.58883666992188 9844.716796875 149.5975799560547 6890.17431640625 150.031494140625 8344.5869140625 165.05686950683594 6110.19970703125 166.8350372314453 6691.5068359375 169.28514099121094 4345.693359375 177.341796875 6358.8779296875 177.7873077392578 5119.7138671875 177.7974395751953 4690.2041015625 177.8020477294922 5633.123046875 177.81610107421875 5617.63818359375 177.83062744140625 6465.3994140625 177.84384155273438 7753.66064453125 177.85365295410156 7488.3369140625 177.85943603515625 9830.1552734375 177.8727264404297 8701.052734375 177.8881378173828 9957.0166015625 177.89614868164062 9499.576171875 177.90830993652344 13998.9833984375 177.91807556152344 11284.04296875 177.92538452148438 11674.2080078125 177.93890380859375 14602.337890625 177.9534149169922 17497.0078125 177.9618682861328 17787.130859375 177.98382568359375 26769.953125 177.98870849609375 32898.12109375 177.99737548828125 25072.701171875 178.02711486816406 5765185.5 178.0540008544922 29372.111328125 178.06065368652344 30419.712890625 178.0677490234375 26941.5703125 178.07521057128906 22896.462890625 178.08116149902344 21189.373046875 178.09512329101562 18569.146484375 178.10992431640625 15934.376953125 178.11856079101562 13117.939453125 178.12481689453125 13148.9912109375 178.138916015625 13053.7119140625 178.15264892578125 11791.5166015625 178.1616668701172 8630.5966796875 178.1747283935547 9657.068359375 178.18907165527344 8883.6357421875 178.20358276367188 6832.3310546875 178.21153259277344 6846.41064453125 178.22056579589844 5115.71484375 178.23231506347656 7874.14501953125 178.24525451660156 5778.7275390625 178.2543182373047 8845.484375 178.2670135498047 4524.61767578125 178.2755889892578 5808.75341796875 178.71595764160156 8860.0458984375 193.05056762695312 472308.5625 194.0538787841797 78334.71875 194.65756225585938 4064.10986328125 198.87823486328125 7293.421875 199.09217834472656 4036.42822265625 199.1154327392578 7023.93310546875 199.15602111816406 5511.41748046875 199.1696014404297 9882.5205078125 199.1831512451172 5264.79736328125 199.2271270751953 5731.1240234375 199.24598693847656 6974.66357421875 199.27085876464844 8697.099609375 199.2969970703125 5825.4658203125 199.3347625732422 6453.3544921875 199.3565673828125 8256.255859375 199.37245178222656 6603.62841796875 199.39688110351562 4250.36474609375 199.45372009277344 4031.987548828125 199.48324584960938 4445.02099609375 199.61981201171875 4343.921875 199.68408203125 9868.41015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676326 PEPMASS=387.107819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676326 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676326 SCANS=1002 95.4482650756836 4879.63818359375 95.46428680419922 6286.1943359375 95.47516632080078 8925.53125 95.4829330444336 11088.9267578125 95.49150848388672 10981.517578125 95.50221252441406 4855.30322265625 95.5120620727539 8261.86328125 95.5260238647461 10274.0888671875 95.55985260009766 7067.88525390625 95.5863037109375 6642.02783203125 95.61225128173828 4297.8330078125 102.65231323242188 4787.33056640625 111.75253295898438 4475.54248046875 112.58450317382812 3649.3876953125 131.20452880859375 4852.126953125 133.32057189941406 4823.6826171875 133.3296661376953 4904.0341796875 133.3378143310547 5109.0849609375 133.35142517089844 9886.2626953125 133.3806610107422 6225.4580078125 133.38783264160156 4525.43994140625 133.3984375 9089.5673828125 133.41151428222656 4029.693115234375 133.43435668945312 8935.763671875 133.4791259765625 5970.3701171875 147.64895629882812 4675.50048828125 149.80335998535156 4044.4892578125 149.9233856201172 5329.39404296875 160.05282592773438 12242.0771484375 166.84466552734375 4469.05078125 175.07525634765625 4826.947265625 192.26461791992188 8706.3115234375 192.38951110839844 4511.6376953125 193.04891967773438 6354.419921875 198.83056640625 4026.660888671875 198.88311767578125 5585.85791015625 199.15647888183594 4943.625 199.17933654785156 7483.6328125 199.23548889160156 7467.73486328125 199.26747131347656 10018.4833984375 199.2991943359375 4177.48681640625 199.3394775390625 10973.470703125 199.3658905029297 3540.6455078125 199.41954040527344 7718.0791015625 199.49856567382812 6925.34423828125 199.6856689453125 7127.71142578125 200.4828338623047 3996.520751953125 200.690673828125 3979.22509765625 204.0434112548828 9711.63671875 213.21986389160156 4492.3818359375 219.0657196044922 113063.875 246.9261016845703 4131.2353515625 260.6952209472656 11332.724609375 263.0552673339844 16904.990234375 271.1246643066406 12506.529296875 282.88604736328125 4016.12451171875 283.8604736328125 12472.6650390625 284.1054382324219 15719.3779296875 299.1282653808594 111375.6796875 325.1104431152344 11322.5439453125 328.0937805175781 43891.99609375 329.24456787109375 6115.0576171875 329.539306640625 5648.341796875 329.6083679199219 6139.03466796875 340.5003967285156 10502.1845703125 340.7574462890625 4261.90283203125 340.8277587890625 5190.826171875 340.9222412109375 11313.6982421875 340.9535827636719 18810.599609375 340.9931335449219 8036.08154296875 343.1180725097656 1002652.75 354.1199645996094 12330.1064453125 368.1485595703125 4761.71923828125 369.0972900390625 92531.03125 369.5839538574219 4553.1611328125 373.4278869628906 4171.98388671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676327 PEPMASS=193.050354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676327 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676327 SCANS=2 53.62440490722656 4663.1279296875 55.79829406738281 7215.72216796875 55.801513671875 8296.03125 55.803714752197266 10452.9306640625 55.806793212890625 10119.42578125 55.80845642089844 17015.5234375 55.816131591796875 14635.4052734375 55.819915771484375 35390.85546875 55.83130645751953 30122.439453125 55.83576202392578 10073.7373046875 55.838226318359375 7620.97900390625 55.84540557861328 19537.880859375 55.851531982421875 5076.6572265625 55.85723114013672 12842.8388671875 55.85990524291992 7940.30419921875 55.86351013183594 5025.0263671875 55.86776351928711 16360.9306640625 55.87187194824219 12247.552734375 55.87514877319336 5363.666015625 55.87957000732422 14537.7685546875 55.8837776184082 9271.2841796875 55.88716125488281 6435.51220703125 55.89227294921875 16089.36328125 55.904300689697266 8547.8095703125 55.90739440917969 4131.02392578125 55.916568756103516 7473.57421875 55.92842102050781 6675.734375 67.35260772705078 4266.326171875 69.42855834960938 4616.126953125 70.28399658203125 4324.27587890625 71.67103576660156 5992.2900390625 71.6778335571289 4859.94140625 71.68819427490234 7246.97509765625 71.69386291503906 17199.16796875 71.70625305175781 7533.869140625 71.71015930175781 22508.330078125 71.71560668945312 7604.6123046875 71.72235107421875 5753.3642578125 71.73006439208984 6858.36083984375 71.74620056152344 9028.1318359375 71.75212860107422 6526.19873046875 71.7555923461914 6156.7939453125 71.76329803466797 11569.51953125 71.76904296875 7181.58203125 71.78016662597656 8391.986328125 71.7904281616211 5772.5283203125 71.79866027832031 6760.44775390625 71.81563568115234 4462.7880859375 71.83162689208984 3658.4873046875 71.83436584472656 3985.8173828125 72.14695739746094 3793.9716796875 82.66026306152344 4506.56201171875 85.26102447509766 4830.9189453125 85.2664794921875 12199.734375 85.2722396850586 6419.3994140625 88.39620208740234 4483.92041015625 95.43588256835938 6840.2822265625 95.44523620605469 13315.880859375 95.46029663085938 6281.80615234375 95.46883392333984 18830.44140625 95.48785400390625 4240.93701171875 95.49945831298828 6182.48095703125 95.52181243896484 8631.65234375 95.54849243164062 8505.775390625 95.56614685058594 4892.4814453125 95.57610321044922 7866.97705078125 104.68743896484375 4369.31298828125 117.03455352783203 7690.48779296875 120.50695037841797 4059.891357421875 122.92464447021484 3927.455078125 131.21347045898438 4729.80859375 133.3198699951172 5419.419921875 133.3350372314453 15944.2470703125 133.37725830078125 7295.2919921875 133.42123413085938 9674.802734375 133.4687042236328 4630.69775390625 133.51478576660156 4670.09765625 134.03729248046875 368709.96875 135.20388793945312 4618.83154296875 140.23402404785156 3851.313232421875 142.9463348388672 3718.51318359375 143.04661560058594 3869.527099609375 144.5128936767578 3737.9169921875 146.17611694335938 3964.77099609375 146.92396545410156 12417.9296875 149.06072998046875 476371.59375 158.06539916992188 4961.50341796875 166.85240173339844 5616.62841796875 178.02696228027344 331216.75 182.8910675048828 5091.0517578125 198.8896942138672 6803.4140625 199.16111755371094 11527.9384765625 199.24282836914062 11347.8095703125 199.3264923095703 10564.2080078125 199.35337829589844 5071.830078125 199.406005859375 6747.20458984375 199.69375610351562 7928.8251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676328 PEPMASS=387.10791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676328 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676328 SCANS=992 95.2680892944336 4270.40234375 95.27513122558594 6129.12548828125 95.28277587890625 10678.5205078125 95.30136108398438 6769.888671875 95.31066131591797 10010.1083984375 95.31717681884766 4316.38916015625 95.32918548583984 13101.759765625 95.34364318847656 6035.4619140625 95.35163879394531 5444.41943359375 95.36181640625 7541.19970703125 95.36942291259766 4406.46728515625 95.37699890136719 8206.1396484375 95.39112854003906 5710.71630859375 95.41796112060547 8178.95947265625 95.44525909423828 4435.2568359375 116.08888244628906 3898.87841796875 121.47795867919922 3888.729248046875 123.30489349365234 4652.1767578125 133.07806396484375 4748.17578125 133.10128784179688 9111.3720703125 133.13392639160156 5328.6259765625 133.1466064453125 7681.26611328125 133.1538848876953 4745.0693359375 133.16912841796875 7736.76123046875 133.22537231445312 5125.27099609375 133.23724365234375 5731.859375 134.61831665039062 3999.774169921875 145.09536743164062 3724.843017578125 146.8526153564453 4213.25048828125 160.0526123046875 14299.7861328125 166.85462951660156 6720.68359375 173.51646423339844 5209.86376953125 175.07606506347656 6144.89794921875 196.40780639648438 3612.752197265625 198.75494384765625 6510.22021484375 198.7733612060547 9063.8681640625 198.8138427734375 6456.89697265625 198.83551025390625 7090.30322265625 198.86241149902344 6569.1279296875 198.8749542236328 5959.0478515625 198.9380340576172 10508.578125 199.02346801757812 8948.10546875 199.04580688476562 4966.34814453125 199.08673095703125 4603.7802734375 199.1041717529297 5603.12744140625 199.69679260253906 11941.79296875 204.04078674316406 7793.15087890625 205.99652099609375 4871.77734375 219.06585693359375 111002.2890625 223.97177124023438 4148.48974609375 227.623779296875 4770.64697265625 235.15199279785156 3656.827880859375 260.7085266113281 5510.1787109375 263.0545349121094 16478.8984375 271.1189880371094 9512.015625 280.45733642578125 4407.6064453125 283.8630065917969 15203.8076171875 284.1049499511719 10314.5146484375 299.12799072265625 96473.0390625 310.7638854980469 4274.484375 325.1077880859375 7037.91748046875 328.09405517578125 42445.44140625 328.5812683105469 4796.1875 328.7500915527344 6238.39013671875 328.92962646484375 4444.62646484375 340.5191955566406 9519.0078125 340.9770812988281 23587.767578125 343.1180419921875 953608.3125 354.11456298828125 12045.599609375 369.09710693359375 85421.2578125 373.41729736328125 3749.4267578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676329 PEPMASS=193.050751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676329 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676329 SCANS=972 50.68185806274414 4247.6220703125 54.0002326965332 9139.6376953125 54.00385284423828 8978.515625 54.00596618652344 9683.3994140625 54.0088005065918 11589.89453125 54.011898040771484 16850.708984375 54.015289306640625 28240.30078125 54.01721954345703 19352.162109375 54.01991653442383 14826.904296875 54.023277282714844 18211.607421875 54.0269889831543 28339.705078125 54.032691955566406 10816.1083984375 54.0398063659668 27764.6953125 54.04265213012695 17920.822265625 54.045440673828125 5414.13330078125 54.04909133911133 6243.01123046875 54.053199768066406 25339.984375 54.061485290527344 19452.912109375 54.06724166870117 12952.58984375 54.07307434082031 20483.431640625 54.076141357421875 8245.548828125 54.07954406738281 12506.7763671875 54.08561706542969 8156.951171875 54.087677001953125 5335.92138671875 54.09332275390625 12171.6083984375 54.09751892089844 9344.115234375 54.10555648803711 12270.13671875 54.109195709228516 10485.98828125 54.11745071411133 9456.8935546875 54.12060546875 6113.28076171875 54.128475189208984 8576.580078125 54.131988525390625 5575.40966796875 54.14003372192383 5811.39111328125 54.14373779296875 5659.193359375 54.15219497680664 4395.0966796875 59.35981369018555 4112.7626953125 60.02059555053711 4238.875 60.42881774902344 4109.8037109375 60.50708770751953 4252.044921875 60.91958236694336 4456.92724609375 69.04118347167969 3552.254150390625 69.34981536865234 4613.48974609375 69.36709594726562 4475.18017578125 69.37109375 6610.27587890625 69.37612915039062 13667.724609375 69.3789291381836 7565.884765625 69.38318634033203 9624.5625 69.38883972167969 13214.8759765625 69.39299011230469 16240.4833984375 69.39911651611328 7415.5029296875 69.40274047851562 5993.9970703125 69.40924072265625 10164.1982421875 69.41323852539062 5047.375 69.41695404052734 4592.29248046875 69.42668914794922 17414.03515625 69.4341812133789 9347.6083984375 69.43871307373047 9698.5458984375 69.44523620605469 8472.185546875 69.44949340820312 8248.3583984375 69.45616912841797 5841.28125 69.45823669433594 5215.1162109375 69.46228790283203 6169.0703125 69.46940612792969 6808.47802734375 69.47509002685547 5070.0859375 69.47954559326172 4175.83544921875 69.48733520507812 10932.5849609375 69.50316619873047 5948.3125 69.51998901367188 6912.46533203125 69.52129364013672 6794.31396484375 70.96577453613281 5411.29443359375 72.55060577392578 4334.8251953125 83.36305236816406 4278.09521484375 85.32645416259766 5185.810546875 85.33213806152344 4840.8115234375 85.33955383300781 14833.8505859375 90.4921646118164 4160.98291015625 90.58450317382812 4164.462890625 91.28274536132812 3787.931396484375 92.35824584960938 8897.224609375 92.36466979980469 4179.3232421875 92.36978149414062 6931.24755859375 92.38064575195312 8224.15234375 92.38456726074219 14315.8955078125 92.39358520507812 5441.3876953125 92.4180908203125 6873.06396484375 92.4285888671875 8925.2744140625 92.43599700927734 8400.7001953125 92.44149780273438 7486.580078125 92.44976806640625 6748.66552734375 92.46190643310547 8385.7822265625 92.4766845703125 8485.822265625 92.49127960205078 7247.9150390625 92.49746704101562 4551.2744140625 92.50228881835938 4539.19873046875 92.51681518554688 7909.93359375 92.52262878417969 4122.12744140625 92.54273223876953 6920.5283203125 93.03607940673828 3798.339111328125 95.17769622802734 4157.3447265625 107.05078125 27085.6953125 108.02156829833984 4894.8173828125 117.0350341796875 56225.28515625 120.68042755126953 3967.535888671875 121.03025817871094 18451.66796875 124.69808959960938 3791.127197265625 128.9831085205078 4766.4716796875 129.0269775390625 10673.4208984375 129.0718231201172 6377.19384765625 129.0811309814453 5328.62841796875 129.10694885253906 10834.2529296875 129.19764709472656 7262.66845703125 131.1588897705078 6396.77880859375 133.02830505371094 8223.0390625 133.94627380371094 11345.4755859375 133.950439453125 7756.82568359375 133.97427368164062 15250.732421875 133.978759765625 13951.6337890625 133.98350524902344 15162.9150390625 133.98814392089844 16482.501953125 133.99305725097656 21286.990234375 133.99729919433594 17484.673828125 134.00245666503906 26768.580078125 134.00682067871094 23834.177734375 134.01174926757812 31065.9609375 134.01634216308594 29847.046875 134.02076721191406 21232.052734375 134.03773498535156 4727363.0 134.04844665527344 32674.58984375 134.05404663085938 32874.83203125 134.0583953857422 28470.189453125 134.0631866455078 28376.142578125 134.0679473876953 26665.892578125 134.07254028320312 22478.150390625 134.0773468017578 21423.498046875 134.08197021484375 19434.615234375 134.08670043945312 18002.10546875 134.0913543701172 15637.0888671875 134.16226196289062 8283.5244140625 134.1655731201172 5083.041015625 137.02474975585938 40114.2265625 138.49085998535156 4134.55224609375 145.6382293701172 4088.223388671875 148.5364990234375 6402.5048828125 148.90525817871094 8112.873046875 148.91026306152344 13089.1103515625 148.9601593017578 12597.73828125 148.96505737304688 21314.33984375 148.98190307617188 17697.158203125 148.98712158203125 25291.423828125 148.99281311035156 24381.66796875 148.9981231689453 28074.87890625 149.00389099121094 26073.720703125 149.0091552734375 32744.984375 149.01483154296875 32890.35546875 149.0202178955078 41481.765625 149.02578735351562 41093.65234375 149.03115844726562 51829.62109375 149.03668212890625 51646.15234375 149.04249572753906 35125.37109375 149.0612030029297 7485309.5 149.08056640625 57093.6015625 149.08633422851562 48500.7265625 149.09170532226562 44199.3671875 149.09710693359375 46295.32421875 149.1028594970703 35625.55859375 149.108154296875 36611.29296875 149.1138458251953 29605.453125 149.11912536621094 32198.984375 149.13034057617188 23218.16015625 149.1357421875 22700.96484375 167.13475036621094 5221.30078125 177.3423614501953 6119.52392578125 177.7108612060547 5036.314453125 177.7724151611328 4997.03173828125 177.78138732910156 4626.71875 177.79510498046875 6073.04638671875 177.80389404296875 5286.54833984375 177.80978393554688 5481.39697265625 177.82330322265625 7747.138671875 177.8384552001953 7531.94140625 177.84774780273438 5459.966796875 177.85934448242188 8910.23828125 177.87387084960938 7479.39892578125 177.88861083984375 10012.8876953125 177.91030883789062 11443.3466796875 177.91775512695312 11395.2890625 177.9309539794922 13605.6875 177.93910217285156 15272.806640625 177.95501708984375 15994.6376953125 177.9611358642578 17866.1953125 177.974609375 26706.78515625 177.989501953125 29115.46875 177.99620056152344 31206.341796875 178.02749633789062 5659330.5 178.0542449951172 31297.3203125 178.0614013671875 30623.484375 178.0742645263672 28618.70703125 178.08348083496094 19152.322265625 178.0939178466797 17784.392578125 178.10357666015625 18638.212890625 178.112060546875 13564.2685546875 178.1184539794922 12620.9462890625 178.13186645507812 13936.2763671875 178.14111328125 10461.0263671875 178.14691162109375 12228.3115234375 178.16041564941406 11420.916015625 178.17115783691406 6965.39453125 178.18247985839844 11701.7978515625 178.19549560546875 7086.1640625 178.20419311523438 7268.63916015625 178.21868896484375 8478.1953125 178.2317352294922 8266.94140625 178.24127197265625 5311.58251953125 178.2544403076172 7907.13525390625 178.2978057861328 5106.62841796875 181.4239501953125 5055.34228515625 192.20101928710938 6690.43994140625 192.73094177246094 15926.3896484375 192.7813262939453 6731.56689453125 192.80198669433594 12652.2890625 192.81407165527344 5628.02880859375 192.82095336914062 8204.4208984375 192.8599853515625 12214.859375 192.8704071044922 6190.3564453125 192.88597106933594 12352.6455078125 192.89352416992188 6066.36962890625 192.91038513183594 11823.6572265625 192.92562866210938 16117.53515625 192.94253540039062 12065.6845703125 192.9507293701172 13482.4814453125 192.96800231933594 16787.78125 192.9746551513672 19306.064453125 192.9845428466797 14393.732421875 192.99896240234375 29557.5390625 193.00872802734375 20264.521484375 193.01565551757812 24325.97265625 193.02328491210938 15811.759765625 193.05093383789062 4292973.0 193.08065795898438 25579.73828125 193.0887451171875 27038.16015625 193.09848022460938 17804.298828125 193.1044158935547 21774.06640625 193.11380004882812 17153.828125 193.1204833984375 20725.984375 193.13648986816406 16805.384765625 193.14602661132812 10995.802734375 193.1553955078125 9921.8974609375 193.16107177734375 13821.2734375 193.17196655273438 7662.56298828125 193.17767333984375 9828.80078125 193.18612670898438 9615.0625 193.19468688964844 8261.537109375 193.20260620117188 7833.62939453125 193.20999145507812 7949.4228515625 193.21864318847656 6947.0439453125 193.22708129882812 6296.0654296875 193.23443603515625 7394.86279296875 193.250244140625 6555.9931640625 193.27481079101562 6593.34765625 193.33447265625 3984.999755859375 193.3476104736328 5879.7861328125 194.05418395996094 318222.625 199.34854125976562 5438.88134765625 200.19227600097656 11573.873046875 202.73922729492188 3407.9765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676330 PEPMASS=387.108643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676330 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676330 SCANS=1075 110.03933715820312 4067.16845703125 112.81470489501953 4793.453125 123.27871704101562 3802.726318359375 128.9164276123047 4211.30517578125 128.95274353027344 8827.1435546875 128.95851135253906 7995.2607421875 128.96253967285156 8095.8544921875 128.99375915527344 8303.1435546875 129.00833129882812 9430.44140625 129.02093505859375 6904.2470703125 129.033447265625 4775.091796875 129.0459442138672 4784.720703125 129.0534210205078 4894.6494140625 129.06796264648438 6770.5615234375 129.1053466796875 3531.069580078125 129.1114044189453 4920.2001953125 129.14718627929688 4371.22998046875 130.01824951171875 4549.630859375 140.837158203125 4511.7900390625 149.3448486328125 3860.2568359375 152.7832489013672 3491.198974609375 160.05239868164062 8190.2470703125 167.13319396972656 6235.1318359375 176.65379333496094 3979.193603515625 190.69371032714844 4106.91259765625 192.05877685546875 4602.2197265625 192.6044158935547 4824.67138671875 192.6210479736328 9407.8134765625 192.6668701171875 7722.68017578125 192.69923400878906 12879.8046875 192.7549285888672 9828.943359375 192.77899169921875 4213.75732421875 192.7962646484375 8401.001953125 192.82191467285156 7075.05029296875 192.8731231689453 6177.30810546875 192.89944458007812 5824.05810546875 192.95286560058594 6181.1259765625 193.0502166748047 5103.267578125 199.00462341308594 3893.06884765625 199.34841918945312 6186.74072265625 200.19207763671875 6581.587890625 204.0412139892578 6332.9306640625 206.3383026123047 8011.09033203125 211.92262268066406 4161.2724609375 214.0506591796875 3672.001708984375 219.06631469726562 116524.453125 232.07435607910156 3691.2763671875 261.1478271484375 8516.806640625 263.0562744140625 18960.474609375 270.822021484375 4073.7626953125 280.96820068359375 4650.091796875 283.8646545410156 19750.740234375 284.1050109863281 14559.4130859375 291.05157470703125 4501.08154296875 299.1288146972656 113590.0625 318.5216979980469 9123.3154296875 318.5657653808594 3897.261962890625 318.6485900878906 6649.4658203125 318.728759765625 5289.3798828125 325.1051330566406 5876.61572265625 328.0949401855469 48440.109375 341.08856201171875 7050.1123046875 341.18017578125 4350.33984375 341.2167663574219 6855.64013671875 341.3348388671875 27924.171875 343.0378112792969 4403.90380859375 343.0519104003906 4773.826171875 343.118896484375 1058266.5 343.192626953125 4210.7685546875 343.2094421386719 4348.91064453125 343.2266845703125 5586.74072265625 353.7149658203125 9015.3671875 353.77752685546875 4356.99951171875 353.8587951660156 6388.42919921875 353.9689636230469 4835.49072265625 369.0980529785156 75214.4296875 397.85784912109375 4996.52734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676331 PEPMASS=193.050659 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676331 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676331 SCANS=955 52.0460205078125 4872.0888671875 52.93088150024414 5145.90576171875 53.64725875854492 4433.7197265625 53.94424819946289 5636.615234375 53.95288848876953 11464.4853515625 53.95542907714844 10234.859375 53.96146774291992 16858.501953125 53.9642333984375 35424.06640625 53.966732025146484 21862.5390625 53.970069885253906 11536.4326171875 53.975528717041016 37351.3046875 53.97820281982422 23694.220703125 53.981319427490234 37061.375 53.98469924926758 31867.255859375 53.987674713134766 18425.849609375 53.990989685058594 16329.97265625 53.99356460571289 13355.9716796875 53.9964485168457 18003.50390625 54.0004997253418 21059.056640625 54.00380325317383 28966.466796875 54.00817108154297 14604.7666015625 54.01266098022461 13076.08984375 54.01622772216797 19211.5390625 54.0198974609375 14832.6884765625 54.0225830078125 7580.75830078125 54.026336669921875 9272.3291015625 54.02992630004883 21504.64453125 54.03422927856445 7922.53125 54.036075592041016 11828.259765625 54.037899017333984 11123.8544921875 54.04161071777344 16252.7109375 54.04587936401367 8669.93359375 54.04739761352539 9623.3701171875 54.049591064453125 14765.63671875 54.052886962890625 15609.9384765625 54.05706024169922 5167.5947265625 54.05928421020508 7276.3466796875 54.06096267700195 8577.814453125 54.06433868408203 11711.9873046875 54.06839370727539 5728.7939453125 54.070804595947266 7529.7216796875 54.07234191894531 5699.00634765625 54.07577133178711 8559.7529296875 54.08198547363281 6152.41650390625 59.49188995361328 5282.98095703125 61.64311599731445 4679.02294921875 65.8977279663086 5481.41357421875 67.43278503417969 4750.9306640625 67.84664154052734 5407.1318359375 69.29536437988281 7204.294921875 69.30833435058594 12639.34375 69.31204986572266 19050.869140625 69.32523345947266 17368.982421875 69.32857513427734 25203.291015625 69.33794403076172 25833.91796875 69.3486557006836 6288.1494140625 69.35105895996094 11501.7158203125 69.35552215576172 16047.47265625 69.36143493652344 21506.4765625 69.36616516113281 10244.9755859375 69.37187957763672 14350.8447265625 69.37786865234375 6017.22607421875 69.38143920898438 9399.140625 69.38465118408203 5080.966796875 69.38788604736328 12073.4521484375 69.39111328125 12580.9990234375 69.39923858642578 7939.74853515625 69.40772247314453 12777.7021484375 69.41220092773438 5260.3134765625 69.41609191894531 7012.9375 69.42127227783203 7322.310546875 69.42479705810547 6316.7236328125 69.42861938476562 8568.40234375 69.43831634521484 6167.73828125 85.34123229980469 9302.857421875 85.34651947021484 12425.18359375 85.35861206054688 5699.263671875 92.2704849243164 8843.0654296875 92.28904724121094 7795.7841796875 92.29601287841797 22626.619140625 92.30937957763672 11176.9033203125 92.3229751586914 10251.5234375 92.3309326171875 9412.234375 92.33699798583984 13286.4775390625 92.34628295898438 9399.38671875 92.36114501953125 7187.81884765625 92.37737274169922 8010.25439453125 92.39177703857422 11205.095703125 92.41585540771484 8064.0537109375 92.43254852294922 6563.44384765625 92.44342803955078 7464.6728515625 107.05070495605469 40071.453125 112.55591583251953 5275.66357421875 117.03510284423828 72268.734375 121.02985382080078 17738.904296875 122.31834411621094 5323.86572265625 124.77371978759766 5311.74072265625 128.8650665283203 7663.890625 128.89845275878906 13400.05859375 128.90818786621094 11321.8046875 128.94058227539062 7517.7822265625 128.947265625 7416.2060546875 128.95558166503906 11090.587890625 128.98062133789062 8945.80859375 129.01507568359375 5917.02001953125 129.04052734375 5870.7998046875 129.05825805664062 6445.603515625 129.0832977294922 7922.2392578125 131.18060302734375 5784.70068359375 133.9743194580078 21296.447265625 133.9785614013672 15785.162109375 133.98362731933594 24035.310546875 133.98805236816406 21516.60546875 133.99301147460938 27645.951171875 133.99758911132812 26235.12109375 134.00225830078125 33285.3125 134.0068817138672 34024.90234375 134.0118408203125 44270.3203125 134.01611328125 36892.99609375 134.0210723876953 36407.53515625 134.0262908935547 20934.310546875 134.03768920898438 6367026.0 134.04803466796875 29852.96875 134.05361938476562 36372.09765625 134.05845642089844 38573.6796875 134.06326293945312 39693.484375 134.06790161132812 34713.6640625 134.0725555419922 30772.23046875 134.07736206054688 30055.490234375 134.08197021484375 25849.31640625 134.08663940429688 22069.90234375 134.12445068359375 15716.033203125 134.12852478027344 9119.236328125 137.02487182617188 54632.61328125 148.04977416992188 5714.7890625 148.53660583496094 9444.3564453125 148.83944702148438 8044.98779296875 148.84422302246094 14529.703125 148.86668395996094 10291.712890625 148.87191772460938 18074.0078125 148.87664794921875 6405.32763671875 148.8830108642578 10607.3134765625 148.88819885253906 17166.318359375 148.9270477294922 13427.9755859375 148.93214416503906 18735.169921875 148.96005249023438 18025.072265625 148.965087890625 25921.171875 148.9708709716797 23184.904296875 148.9762725830078 26162.189453125 148.981689453125 30995.84765625 148.99302673339844 25629.033203125 148.99815368652344 37228.81640625 149.00379943847656 38687.0625 149.00909423828125 50042.0859375 149.01498413085938 40979.3984375 149.02012634277344 55514.73046875 149.02574157714844 59087.58984375 149.03125 66507.71875 149.03665161132812 68827.8359375 149.0423126220703 51926.30859375 149.0611572265625 10154788.0 149.0804901123047 63287.92578125 149.08624267578125 68517.484375 149.0917205810547 64064.71875 149.09730529785156 55280.17578125 149.1027374267578 51895.76953125 149.10813903808594 51695.66796875 149.1138153076172 39224.03515625 149.11920166015625 38661.97265625 149.12490844726562 32153.146484375 149.13009643554688 38503.921875 149.1414337158203 25181.5625 149.14669799804688 27254.00390625 149.1909942626953 15524.1748046875 149.19615173339844 20751.001953125 149.23512268066406 8517.2421875 149.2403106689453 13710.7021484375 150.03182983398438 11443.5615234375 177.34202575683594 7311.30029296875 177.77334594726562 6757.21533203125 177.7810821533203 7633.1689453125 177.7939453125 5353.890625 177.80198669433594 7881.88037109375 177.8163604736328 10451.2353515625 177.83006286621094 9618.7548828125 177.8440399169922 8968.240234375 177.8597869873047 10725.830078125 177.87217712402344 10701.703125 177.88104248046875 14684.9140625 177.88990783691406 10894.958984375 177.90179443359375 14771.146484375 177.91574096679688 14582.2568359375 177.92498779296875 16863.478515625 177.93179321289062 19201.4609375 177.94415283203125 21090.166015625 177.9602813720703 30389.83203125 177.97293090820312 28911.767578125 177.98179626464844 38550.0234375 177.99024963378906 37504.2421875 177.9965362548828 36999.80078125 178.02743530273438 7627658.0 178.0553741455078 36957.86328125 178.06130981445312 37764.09765625 178.06781005859375 35859.37890625 178.07537841796875 29262.595703125 178.08786010742188 27161.482421875 178.09695434570312 22420.322265625 178.10874938964844 21095.21484375 178.1179656982422 20558.646484375 178.12582397460938 16174.3046875 178.13792419433594 17018.529296875 178.1468963623047 13727.080078125 178.1538848876953 12819.791015625 178.1680450439453 14669.5322265625 178.1813507080078 10570.2451171875 178.19337463378906 8740.3974609375 178.20355224609375 11558.0537109375 178.21185302734375 9792.58984375 178.22476196289062 10793.8134765625 178.24989318847656 5386.1669921875 178.2592315673828 6346.5703125 178.26858520507812 9864.72265625 179.03208923339844 9450.4912109375 192.2046356201172 6874.1875 192.213134765625 8328.013671875 192.52294921875 10516.2978515625 192.54470825195312 17398.798828125 192.56185913085938 11071.7373046875 192.61769104003906 23080.00390625 192.67930603027344 13559.591796875 192.69073486328125 7361.9443359375 192.71510314941406 15243.197265625 192.73403930664062 8770.23828125 192.74020385742188 11866.2568359375 192.76153564453125 10817.81640625 192.77200317382812 9319.806640625 192.79611206054688 13389.71484375 192.86215209960938 9552.9951171875 192.86904907226562 9815.7109375 192.91009521484375 9763.5634765625 192.9259796142578 13320.728515625 192.93502807617188 12409.2177734375 192.94309997558594 12811.08984375 192.95254516601562 12235.6162109375 192.95884704589844 16559.796875 192.96896362304688 15668.3349609375 192.974853515625 22550.572265625 192.98423767089844 18449.779296875 192.99217224121094 21266.326171875 193.0000762939453 25374.40625 193.00765991210938 31592.306640625 193.01573181152344 31054.36328125 193.0235595703125 19704.37109375 193.05087280273438 5347303.5 193.08070373535156 30538.916015625 193.08877563476562 31180.8359375 193.09689331054688 27248.478515625 193.10513305664062 22955.474609375 193.1131591796875 21026.220703125 193.12098693847656 20711.2578125 193.12921142578125 18375.716796875 193.13743591308594 15787.4658203125 193.146728515625 12710.0986328125 193.15306091308594 16389.904296875 193.1625518798828 11149.23046875 193.16944885253906 12709.5234375 193.18594360351562 11261.2275390625 193.19400024414062 10253.83203125 193.20193481445312 10409.5615234375 193.2110595703125 8893.962890625 193.22003173828125 8401.8564453125 193.22567749023438 9618.138671875 193.25039672851562 8572.3134765625 194.05413818359375 446121.5 199.34901428222656 7461.35009765625 200.19918823242188 11167.2939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676332 PEPMASS=387.108673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676332 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676332 SCANS=1068 95.70919036865234 3425.1005859375 96.5660400390625 3402.9169921875 99.2196273803711 4314.68359375 128.8319854736328 5946.3564453125 128.87489318847656 8695.0341796875 128.90061950683594 8048.654296875 128.91014099121094 5524.9189453125 128.92117309570312 5086.51611328125 128.9427032470703 7944.34130859375 128.9615936279297 5591.31591796875 128.96946716308594 6600.25048828125 128.98553466796875 4154.7236328125 129.01068115234375 7875.8251953125 129.06385803222656 4083.9541015625 144.82752990722656 3793.369140625 159.92210388183594 3925.03173828125 167.1447296142578 5905.4140625 192.12020874023438 5014.4658203125 192.48443603515625 5228.21533203125 192.5043182373047 7936.76171875 192.52308654785156 11053.869140625 192.5398406982422 11044.4072265625 192.57437133789062 5746.31787109375 192.60281372070312 6390.025390625 192.62049865722656 9315.3583984375 192.66412353515625 12782.3916015625 192.74185180664062 9287.119140625 192.81936645507812 7680.697265625 200.1983642578125 10403.8310546875 204.04437255859375 5968.18798828125 206.35037231445312 5441.66455078125 219.0660858154297 78305.625 231.9304962158203 4157.74072265625 232.03762817382812 5131.79150390625 252.92279052734375 4602.677734375 261.16058349609375 6359.380859375 263.0557556152344 9742.3916015625 272.0949401855469 4777.998046875 280.08746337890625 4363.203125 283.5749816894531 6645.00146484375 283.86334228515625 24748.046875 284.10711669921875 10218.5947265625 299.12890625 67842.09375 308.2621765136719 3807.918701171875 316.5169982910156 4965.99072265625 318.5076904296875 7449.08837890625 328.0956115722656 21573.419921875 341.11181640625 8875.841796875 341.32965087890625 7038.67724609375 341.37030029296875 25843.95703125 343.11871337890625 629169.0625 353.8514404296875 8737.9970703125 369.09869384765625 48178.83984375 384.45294189453125 4710.56103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676333 PEPMASS=193.050629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_3methoxy_cinnamic_TransFerulic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_Hydroxy_3MethoxyCinnamicAcid_Ferulic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676333 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676333 SCANS=964 50.29868698120117 4529.634765625 50.323062896728516 4601.775390625 53.36925506591797 4803.98779296875 53.908931732177734 4610.646484375 53.91083908081055 7324.88671875 53.9129753112793 8171.43359375 53.91584777832031 12931.751953125 53.917972564697266 11875.5263671875 53.92035675048828 13297.65625 53.92348098754883 21393.7109375 53.92724609375 34423.65625 53.92930221557617 21404.283203125 53.93178939819336 18977.802734375 53.93468475341797 32198.412109375 53.93852615356445 25172.482421875 53.94047927856445 23379.130859375 53.94435119628906 14956.177734375 53.948936462402344 42279.73828125 53.95350646972656 16183.8408203125 53.95515441894531 20778.87109375 53.95867919921875 12000.49609375 53.96133041381836 28467.015625 53.96373748779297 14518.4072265625 53.966064453125 6639.51123046875 53.969337463378906 19670.025390625 53.97346496582031 26236.05859375 53.976566314697266 7938.56005859375 53.97903060913086 7208.26708984375 53.981285095214844 13407.51171875 53.98506164550781 23448.361328125 53.99419021606445 19897.580078125 53.99688720703125 12098.7353515625 54.00260925292969 12107.984375 54.005855560302734 22931.1328125 54.01414489746094 11201.365234375 54.01724624633789 21832.59375 54.02586364746094 6357.1572265625 54.028934478759766 15541.37890625 54.0372200012207 5727.275390625 54.040245056152344 11959.556640625 54.052188873291016 5927.2236328125 54.06365203857422 6332.82763671875 56.8699951171875 5511.203125 57.83404541015625 5975.94091796875 61.873844146728516 5534.265625 67.82254791259766 5120.3388671875 69.24747467041016 7745.6669921875 69.25418090820312 7888.5810546875 69.25762176513672 6382.1337890625 69.2614974975586 9786.306640625 69.2640380859375 15422.0625 69.27090454101562 15482.8681640625 69.27457427978516 10858.529296875 69.27734375 14331.44140625 69.28036499023438 20115.62890625 69.28780364990234 10353.0419921875 69.29451751708984 18473.11328125 69.299560546875 11688.4736328125 69.3077621459961 7939.1064453125 69.3135986328125 13855.4091796875 69.32209014892578 11641.3720703125 69.32901763916016 18511.421875 69.34516906738281 13966.3349609375 69.35143280029297 5138.82568359375 69.35401153564453 7369.80029296875 69.35875701904297 7907.513671875 69.36146545410156 7781.31201171875 69.3680191040039 8123.6337890625 69.37091827392578 7746.8232421875 69.37554931640625 6859.70458984375 69.38770294189453 8228.4130859375 69.39225006103516 7187.8212890625 83.42387390136719 4854.87158203125 85.33358764648438 5861.9619140625 85.33573150634766 5422.31201171875 85.3428726196289 11612.123046875 85.35563659667969 6429.89697265625 88.60335540771484 6359.4248046875 91.0199966430664 5609.6552734375 92.20551300048828 10008.388671875 92.21221160888672 8327.5302734375 92.22222137451172 13767.015625 92.23206329345703 13874.59375 92.23545837402344 15155.248046875 92.24687194824219 8441.2138671875 92.25382995605469 13508.9951171875 92.25971221923828 7911.9296875 92.28205108642578 15271.4609375 92.29701232910156 7191.890625 92.30711364746094 11318.44921875 92.31050872802734 12405.505859375 92.3383560180664 8729.2568359375 92.35517120361328 5680.5087890625 92.36180877685547 8207.6708984375 92.43170928955078 6676.5908203125 107.05066680908203 37647.6796875 107.51900482177734 4675.59423828125 117.03495025634766 69158.6875 121.03025817871094 19874.158203125 121.06526184082031 7208.01171875 128.77066040039062 5923.365234375 128.79232788085938 6613.36376953125 128.80499267578125 9401.4189453125 128.81393432617188 13618.7412109375 128.8255157470703 6062.47314453125 128.836181640625 8422.1376953125 128.84756469726562 9635.0322265625 128.87924194335938 7400.2255859375 128.89157104492188 12877.6982421875 128.907470703125 7335.0322265625 128.93812561035156 6746.2138671875 128.98321533203125 7020.8837890625 129.0269775390625 5367.2333984375 133.97421264648438 17826.8515625 133.97879028320312 17656.037109375 133.9833221435547 18126.2578125 133.98838806152344 24380.0703125 133.99288940429688 23896.58984375 133.99729919433594 19709.373046875 134.0071258544922 36358.10546875 134.0114288330078 27777.22265625 134.01634216308594 39912.91796875 134.0211944580078 39777.26953125 134.02626037597656 18866.712890625 134.0376739501953 5717659.0 134.05352783203125 24018.15625 134.0585174560547 38765.2734375 134.0633544921875 40095.203125 134.06768798828125 27563.1015625 134.0726776123047 29327.9296875 134.0772705078125 24381.6171875 134.08680725097656 23678.529296875 134.0913848876953 19811.42578125 134.09588623046875 15742.1337890625 137.02468872070312 49152.7265625 143.277099609375 5786.06884765625 143.98873901367188 5752.14208984375 148.61318969726562 5471.13916015625 148.866943359375 10106.9716796875 148.87164306640625 14825.9287109375 148.89984130859375 9524.6181640625 148.90455627441406 16792.728515625 148.91085815429688 9119.1611328125 148.91555786132812 17924.697265625 148.9543914794922 17536.13671875 148.9595947265625 24415.3671875 148.96554565429688 16804.15625 148.9705810546875 25500.486328125 148.97653198242188 20322.70703125 148.98170471191406 27893.61328125 148.98724365234375 31847.673828125 148.99290466308594 30453.033203125 148.9981231689453 32516.830078125 149.0037384033203 38595.1328125 149.0090789794922 42809.30078125 149.01504516601562 35842.8359375 149.02020263671875 50349.875 149.02560424804688 65335.12890625 149.03150939941406 48119.7734375 149.03663635253906 64202.4140625 149.0421905517578 62166.828125 149.06114196777344 9372201.0 149.08090209960938 47963.8984375 149.08621215820312 61559.609375 149.091552734375 69731.9765625 149.0974884033203 43586.9296875 149.1026611328125 49818.01953125 149.10816955566406 46473.1015625 149.11386108398438 36180.140625 149.1192169189453 35987.76171875 149.12466430664062 34915.7578125 149.1357879638672 25865.5390625 149.1412811279297 25974.740234375 149.1466827392578 26863.205078125 149.152587890625 19377.83203125 149.1575927734375 27969.24609375 150.03182983398438 9458.033203125 173.45907592773438 6106.484375 174.5954132080078 5840.1435546875 177.80801391601562 7131.52734375 177.81712341308594 7471.970703125 177.82388305664062 6709.07080078125 177.8495635986328 7256.24267578125 177.8573760986328 7622.15966796875 177.86741638183594 8969.2529296875 177.874267578125 11121.17578125 177.88694763183594 10567.0458984375 177.89553833007812 11809.505859375 177.90859985351562 14600.478515625 177.92459106445312 14487.611328125 177.93240356445312 15925.5517578125 177.94415283203125 18487.16796875 177.9542999267578 20344.146484375 177.96153259277344 21021.392578125 177.96841430664062 22248.109375 177.98135375976562 42131.9375 177.99453735351562 33801.93359375 178.0009307861328 32787.6484375 178.02740478515625 6744755.5 178.05859375 33760.08203125 178.06732177734375 38575.1953125 178.0802459716797 27654.30078125 178.09622192382812 23502.125 178.10958862304688 19885.1875 178.1238555908203 16409.07421875 178.1361846923828 12221.2900390625 178.1435089111328 11517.705078125 178.1527862548828 12226.0849609375 178.16696166992188 9855.91015625 178.18238830566406 11851.357421875 178.19444274902344 6920.90380859375 178.20216369628906 7782.92724609375 178.21080017089844 9245.81640625 178.22491455078125 9899.58984375 178.24032592773438 7616.24072265625 178.2531280517578 7758.69189453125 178.26904296875 5745.29443359375 182.89723205566406 5942.9755859375 192.40106201171875 11339.173828125 192.41748046875 14935.7138671875 192.4505157470703 10806.005859375 192.5039520263672 13530.3896484375 192.52735900878906 13043.66796875 192.5574951171875 8946.0712890625 192.5762481689453 10779.8330078125 192.63153076171875 8407.087890625 192.64527893066406 6200.97705078125 192.65426635742188 8949.1787109375 192.9193878173828 8134.88916015625 192.92587280273438 9730.3427734375 192.9423370361328 12439.732421875 192.95205688476562 7829.123046875 192.96017456054688 9178.4609375 192.9677734375 12099.48828125 192.9749298095703 14876.5517578125 192.9921112060547 16531.306640625 192.9991455078125 23383.80859375 193.0089874267578 16928.888671875 193.0228271484375 24153.326171875 193.0508575439453 3894739.75 193.08872985839844 21704.490234375 193.0963134765625 24563.146484375 193.1056365966797 14739.4326171875 193.12030029296875 18660.39453125 193.12986755371094 11047.5751953125 193.1387481689453 10081.5634765625 193.14503479003906 12573.724609375 193.15516662597656 8210.685546875 193.1610870361328 11101.7646484375 193.17160034179688 7515.84375 193.17726135253906 10052.857421875 194.0540008544922 44970.20703125 199.3582305908203 7233.59375 200.20384216308594 13878.9521484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676334 PEPMASS=125.024719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676334 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676334 SCANS=386 51.80588150024414 2796.84423828125 51.8076057434082 2877.471435546875 51.99249267578125 5811.94873046875 51.99738693237305 5931.53271484375 52.0007438659668 6282.67822265625 52.003135681152344 10408.6279296875 52.005653381347656 12920.662109375 52.00807571411133 18233.73046875 52.01164245605469 17701.15625 52.014122009277344 23817.380859375 52.016510009765625 20613.92578125 52.01947021484375 30698.626953125 52.0243034362793 24167.724609375 52.03083038330078 39111.78515625 52.03289794921875 10361.9814453125 52.03485107421875 19517.935546875 52.037132263183594 24899.23828125 52.039878845214844 35404.671875 52.04281997680664 11864.23828125 52.048973083496094 21564.875 52.052391052246094 7066.046875 52.05653762817383 17675.0 52.06138610839844 23757.205078125 52.06400680541992 19429.13671875 52.06699752807617 8716.625 52.07190704345703 24394.453125 52.074989318847656 12222.25 52.07773971557617 10562.2939453125 52.08027648925781 11905.59765625 52.08301544189453 19883.099609375 52.087337493896484 9116.5009765625 52.091548919677734 8738.14453125 52.095367431640625 21122.357421875 52.098148345947266 13612.3466796875 52.102657318115234 8777.2802734375 52.106651306152344 18298.97265625 52.109130859375 12200.0634765625 52.11371612548828 7620.16162109375 52.11763381958008 14306.404296875 52.11988067626953 10728.3515625 52.12465286254883 4880.36279296875 52.1286735534668 12740.3359375 52.13107681274414 10318.0576171875 52.13946533203125 8888.2890625 52.14167022705078 5022.9140625 52.151084899902344 6456.11328125 52.161678314208984 4096.54248046875 52.588226318359375 3843.580078125 53.06285095214844 3084.933349609375 59.466888427734375 3696.14599609375 60.104488372802734 4097.02978515625 65.88953399658203 5993.314453125 66.79724884033203 5448.67724609375 66.8022232055664 9637.3330078125 66.8059310913086 10008.9189453125 66.80999755859375 11888.97265625 66.81267547607422 17532.26953125 66.81796264648438 14085.74609375 66.82174682617188 12938.7724609375 66.8279037475586 17830.740234375 66.82910919189453 17361.60546875 66.83283233642578 16050.7041015625 66.83975982666016 21207.021484375 66.8431625366211 4362.8134765625 66.8468017578125 6371.65869140625 66.85074615478516 12106.1298828125 66.85806274414062 5847.26806640625 66.86193084716797 13447.26171875 66.86600494384766 8039.85107421875 66.87017822265625 19422.740234375 66.87537384033203 11433.6318359375 66.88329315185547 8157.8857421875 66.8864974975586 13858.92578125 66.89132690429688 10582.7978515625 66.89615631103516 6723.650390625 66.90594482421875 11912.9697265625 66.91233825683594 7950.2802734375 66.92166137695312 10538.208984375 66.92855834960938 5652.9365234375 66.9332504272461 6340.04638671875 66.93731689453125 4915.1650390625 66.95317840576172 6681.69580078125 66.96912384033203 4347.46484375 69.0691909790039 3872.00830078125 70.31893920898438 3464.0859375 70.9659194946289 7885.72509765625 70.9837417602539 3500.95263671875 75.10221862792969 4125.45849609375 78.79879760742188 3388.86181640625 80.8962173461914 3661.29443359375 81.0349349975586 185221.75 82.03831481933594 774972.75 82.50694274902344 4621.8232421875 85.49195098876953 9789.513671875 85.49518585205078 6238.64111328125 85.50084686279297 6090.19677734375 88.93187713623047 7340.958984375 88.93842315673828 4833.17431640625 88.94305419921875 13711.15234375 88.95641326904297 10724.2529296875 88.96932983398438 17112.140625 88.97872924804688 13436.9560546875 88.9857177734375 8369.6201171875 88.99510192871094 4742.75732421875 88.9997787475586 4348.01416015625 89.01016235351562 4077.56396484375 89.01963806152344 11207.861328125 89.02659606933594 13098.130859375 89.0381088256836 10034.498046875 89.05059814453125 4892.314453125 89.0657958984375 8773.3759765625 89.08399200439453 8172.20458984375 89.09085845947266 7573.20703125 89.09545135498047 4897.6728515625 89.10797882080078 4324.4599609375 89.11507415771484 4647.84228515625 89.12069702148438 4481.83251953125 89.14623260498047 4128.8681640625 92.12918090820312 3762.916015625 99.54154968261719 3875.61767578125 99.96772003173828 4169.51708984375 101.88545227050781 3795.37255859375 102.01178741455078 3628.810302734375 103.28755187988281 3657.419921875 103.52157592773438 4054.938232421875 122.1278076171875 4671.099609375 124.21729278564453 7415.89990234375 124.23019409179688 5070.61962890625 124.24937438964844 7487.888671875 124.25811004638672 12784.8095703125 124.26799774169922 6313.35302734375 124.27666473388672 7566.81396484375 124.30021667480469 7221.5087890625 124.32340240478516 7883.64013671875 124.33777618408203 9817.6220703125 124.35514068603516 4446.9736328125 124.36913299560547 8703.5927734375 124.41059875488281 9069.5849609375 124.42023468017578 3424.54443359375 124.45380401611328 4974.29052734375 131.34002685546875 4585.47119140625 135.33082580566406 4521.38525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676335 PEPMASS=251.056625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676335 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676335 SCANS=391 55.390106201171875 3509.5673828125 58.36201858520508 4621.45263671875 62.98992156982422 3845.427734375 63.09271240234375 3799.126220703125 65.88565063476562 6074.8876953125 66.79669952392578 4451.61572265625 66.81169128417969 6574.42822265625 66.8149185180664 4866.95361328125 66.81777954101562 6838.4228515625 66.82299041748047 9799.365234375 66.82786560058594 10678.5732421875 66.83850860595703 20854.322265625 66.84457397460938 20243.97265625 66.85073852539062 9081.2158203125 66.854248046875 26781.25 66.85783386230469 15110.923828125 66.86271667480469 8747.642578125 66.86748504638672 16338.3916015625 66.86955261230469 11114.3935546875 66.8761978149414 8058.92138671875 66.88220977783203 5260.06396484375 66.88639831542969 11850.6279296875 66.88941955566406 10178.294921875 66.89412689208984 8538.4384765625 66.901611328125 10229.28515625 66.90454864501953 9940.2470703125 66.91050720214844 7746.587890625 66.91655731201172 8159.40380859375 66.91940307617188 9944.76171875 66.92607116699219 7001.865234375 66.92826080322266 4749.11279296875 66.93621063232422 6248.3642578125 66.94207763671875 7164.10888671875 70.96553802490234 7008.60888671875 74.73163604736328 3529.735107421875 81.0250473022461 5011.56005859375 81.03485107421875 31315.150390625 81.98719024658203 3762.32275390625 85.49059295654297 9841.5478515625 85.4991226196289 6059.88330078125 85.50442504882812 7050.46923828125 88.189697265625 4072.024658203125 88.95634460449219 6919.80078125 88.9635238647461 5811.59814453125 88.98038482666016 14040.3076171875 88.98917388916016 12672.2275390625 88.99887084960938 8405.44921875 89.00416564941406 20850.126953125 89.01085662841797 8219.572265625 89.01792907714844 8603.5751953125 89.02509307861328 8097.59619140625 89.03274536132812 3985.47900390625 89.03811645507812 6836.0400390625 89.05376434326172 8468.7333984375 89.05773162841797 10226.716796875 89.06524658203125 7219.6533203125 89.080810546875 8244.708984375 89.08929443359375 6666.2587890625 89.1052017211914 5185.15625 89.11548614501953 6966.0068359375 89.162353515625 5591.15673828125 89.18889617919922 5789.61669921875 90.4097671508789 3392.364013671875 92.00651550292969 3445.552978515625 97.0826644897461 4267.34619140625 107.11380004882812 3695.9140625 116.36437225341797 4504.74462890625 124.22920989990234 4768.4677734375 124.2684326171875 8666.4130859375 124.27876281738281 7532.2685546875 124.28792572021484 5311.59912109375 124.29642486572266 5628.251953125 124.30722045898438 12716.146484375 124.32173156738281 8238.94921875 124.33670806884766 8474.6669921875 124.35282135009766 6463.28564453125 124.36737060546875 7698.8076171875 124.38770294189453 5162.29931640625 124.40766143798828 10206.3974609375 124.41718292236328 5266.8203125 124.43244171142578 4558.6572265625 124.44854736328125 5960.3701171875 125.02471923828125 1110860.125 125.04364776611328 8413.6787109375 147.77174377441406 3829.376220703125 156.70037841796875 4286.12841796875 168.66712951660156 5758.7841796875 185.6192169189453 7464.85107421875 185.63766479492188 9112.3154296875 185.66140747070312 10938.1484375 185.68807983398438 11350.29296875 185.70767211914062 7834.9267578125 185.7372283935547 10897.912109375 185.76007080078125 8407.13671875 185.79345703125 6119.177734375 185.81117248535156 8894.2412109375 185.83343505859375 8749.62890625 185.85293579101562 4360.3173828125 185.8668975830078 5438.03125 185.88499450683594 5191.79931640625 185.935546875 5585.3466796875 192.52542114257812 3989.916259765625 200.0892333984375 8701.2626953125 201.0220947265625 7484.91064453125 208.2319793701172 5536.6953125 229.96022033691406 3861.123291015625 237.8433074951172 3891.070068359375 263.5428161621094 8462.2861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676336 PEPMASS=125.024727 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676336 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676336 SCANS=437 52.10011291503906 9318.71484375 52.10317611694336 10885.3564453125 52.10810089111328 10362.4091796875 52.111114501953125 18776.08203125 52.11587905883789 32511.560546875 52.11821746826172 20636.546875 52.12111282348633 27582.314453125 52.125999450683594 69856.2421875 52.12894058227539 26419.431640625 52.131370544433594 49362.671875 52.13390350341797 34407.72265625 52.13673400878906 58410.90625 52.139862060546875 36080.3828125 52.145320892333984 32317.99609375 52.150596618652344 54870.28515625 52.15326690673828 45396.0 52.1578254699707 30591.92578125 52.15998840332031 28124.037109375 52.16209411621094 24719.810546875 52.1667366027832 17628.65234375 52.16950225830078 19466.744140625 52.17342758178711 27128.548828125 52.174800872802734 28275.654296875 52.17890548706055 12099.3349609375 52.18098068237305 12189.6201171875 52.18299865722656 31652.220703125 52.18632888793945 23032.64453125 52.19019317626953 18785.671875 52.19367218017578 32494.30078125 52.197654724121094 16541.2265625 52.201419830322266 16439.68359375 52.204429626464844 26875.193359375 52.208744049072266 11429.298828125 52.21234893798828 14583.7685546875 52.2154426574707 25534.50390625 52.21981430053711 10667.0107421875 52.223270416259766 9837.96875 52.2264289855957 20178.751953125 52.231056213378906 10741.7802734375 52.23447036743164 7294.701171875 52.23732376098633 14823.349609375 52.24186325073242 8048.22119140625 52.24837112426758 7990.2646484375 52.258888244628906 10034.673828125 55.177467346191406 5707.43408203125 56.68357467651367 6923.92919921875 58.35842514038086 5968.21630859375 58.36102294921875 5896.7548828125 60.26786804199219 5471.40185546875 63.05192947387695 5999.5712890625 66.93138885498047 8832.5498046875 66.93519592285156 11568.8125 66.93863677978516 8449.150390625 66.94178009033203 15976.5009765625 66.9482421875 25145.63671875 66.95201110839844 23147.66015625 66.95626831054688 22582.720703125 66.96005249023438 32468.28125 66.96442413330078 27236.646484375 66.96870422363281 22140.78125 66.97369384765625 6621.27490234375 66.97623443603516 18684.04296875 66.98028564453125 14993.744140625 66.98448944091797 33711.20703125 66.99091339111328 22927.880859375 66.99473571777344 11230.654296875 66.99723052978516 6668.427734375 67.00106048583984 19029.892578125 67.00809478759766 15542.7392578125 67.016357421875 16153.7998046875 67.020263671875 17631.896484375 67.02645874023438 13715.8212890625 67.03165435791016 14046.7744140625 67.03641510009766 14436.322265625 67.04261016845703 14315.1748046875 67.04692077636719 12975.921875 67.05264282226562 9766.220703125 67.05864715576172 9243.779296875 67.0631103515625 8305.359375 67.06891632080078 12788.1435546875 67.07862091064453 8023.35205078125 70.96573638916016 15149.9248046875 73.06946563720703 5921.20703125 76.43144226074219 5986.79638671875 80.95899200439453 21506.861328125 80.96100616455078 15522.748046875 80.96321868896484 17746.64453125 80.96771240234375 25333.34375 80.96997833251953 18813.484375 80.97173309326172 11393.1630859375 80.97872924804688 20417.541015625 80.9808349609375 17398.728515625 80.98321533203125 28448.97265625 80.98505401611328 14341.689453125 80.99417877197266 31671.59765625 80.99627685546875 25143.126953125 81.0007553100586 34121.42578125 81.0029067993164 34095.1484375 81.00520324707031 39298.03125 81.00731658935547 30904.650390625 81.00952911376953 48370.515625 81.0140151977539 62765.421875 81.01615142822266 54300.234375 81.01832580566406 64045.3671875 81.02062225341797 76072.0859375 81.0227279663086 65491.8984375 81.02503967285156 101863.03125 81.027099609375 71213.5546875 81.03494262695312 12473715.0 81.04261016845703 74745.640625 81.04481506347656 66795.203125 81.04704284667969 102964.953125 81.04913330078125 63528.85546875 81.05144500732422 67412.3671875 81.05368041992188 63092.47265625 81.0557632446289 44938.9296875 81.06253814697266 48805.60546875 81.06462860107422 38508.6484375 81.06684112548828 33096.265625 81.06916046142578 39418.57421875 81.07118225097656 24080.97265625 81.07355499267578 34062.03125 81.0756607055664 24680.236328125 81.07796478271484 30129.173828125 81.08000946044922 21780.005859375 81.0846176147461 31774.90625 81.08658599853516 19315.044921875 81.09121704101562 28166.640625 81.09312438964844 13668.4189453125 81.09783172607422 24400.36328125 81.09986114501953 14311.435546875 81.10669708251953 17010.73046875 81.10885620117188 20740.80859375 81.11077880859375 9950.521484375 81.1132583618164 21151.66015625 81.13532257080078 17701.96875 81.13719177246094 6869.1689453125 81.15098571777344 7910.267578125 81.15299224853516 13982.62109375 83.01419067382812 22640.931640625 85.49420928955078 23106.748046875 85.50840759277344 10105.9208984375 88.91487884521484 8566.6865234375 89.11518859863281 9699.423828125 89.12081146240234 11599.162109375 89.13003540039062 9109.58984375 89.13538360595703 7989.96484375 89.14279174804688 29590.041015625 89.15131378173828 15733.771484375 89.15506744384766 16134.7275390625 89.1623764038086 10832.71484375 89.16744995117188 19772.4296875 89.18092346191406 17583.47265625 89.190185546875 19091.814453125 89.19925689697266 12507.216796875 89.2054214477539 7391.962890625 89.20995330810547 6902.2607421875 89.21699523925781 12000.5048828125 89.22254943847656 11313.642578125 89.23493957519531 12209.3154296875 89.24493408203125 12012.0078125 89.25572204589844 9766.7080078125 89.2595443725586 8079.30517578125 89.2695083618164 13087.44921875 89.28372955322266 9331.9921875 89.29359436035156 10067.33984375 89.30901336669922 8466.765625 89.32866668701172 11490.0556640625 90.08995819091797 5981.48095703125 116.57125854492188 7216.51806640625 124.45823669433594 7643.11181640625 124.482421875 9027.2666015625 124.49745178222656 12063.5302734375 124.50838470458984 10104.4970703125 124.52538299560547 15562.9951171875 124.53601837158203 12011.447265625 124.54935455322266 12880.9375 124.55736541748047 10965.794921875 124.5713882446289 13146.8046875 124.5872573852539 10854.5712890625 124.60160827636719 8204.0859375 124.6041259765625 8068.7958984375 124.62079620361328 7020.5146484375 124.64183044433594 7853.09375 124.64646911621094 8647.130859375 124.68284606933594 8626.87109375 125.02474975585938 481877.75 126.0284652709961 18481.1015625 131.34523010253906 7475.42919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676337 PEPMASS=125.024712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676337 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676337 SCANS=422 52.05656814575195 7841.44140625 52.1506233215332 5454.8037109375 52.155941009521484 16725.15234375 52.15845489501953 17169.689453125 52.16172409057617 11956.3994140625 52.16474151611328 10649.4853515625 52.16725540161133 37641.2109375 52.17210006713867 18368.099609375 52.175628662109375 23252.6796875 52.17837142944336 46094.2734375 52.182823181152344 16199.779296875 52.18401336669922 14527.259765625 52.186885833740234 32612.740234375 52.189022064208984 9952.572265625 52.192161560058594 37160.890625 52.19591522216797 24915.685546875 52.19934844970703 16068.5849609375 52.20195007324219 9426.7705078125 52.20426940917969 11447.59375 52.206546783447266 15847.8671875 52.20993423461914 14687.4814453125 52.21444320678711 19917.5703125 52.21849822998047 13448.453125 52.224998474121094 20174.71484375 52.22957992553711 19197.255859375 52.23440170288086 18557.193359375 52.23579406738281 12315.59375 52.240577697753906 19426.0625 52.24527359008789 17235.822265625 52.25162124633789 14996.6171875 52.256343841552734 14362.5087890625 52.262577056884766 10568.078125 52.267330169677734 9609.015625 52.273399353027344 9359.748046875 52.278541564941406 9456.966796875 52.28464889526367 4254.0625 52.28961181640625 4602.8349609375 52.295379638671875 4372.6318359375 52.300594329833984 4037.778076171875 52.31129837036133 3877.473876953125 52.50619888305664 4343.02685546875 58.36129379272461 4858.01025390625 58.90394973754883 3490.163330078125 61.203548431396484 3736.453125 63.1069450378418 3444.484375 65.8838882446289 4558.56689453125 67.00065612792969 16284.1259765625 67.00415802001953 17066.994140625 67.00772094726562 8702.986328125 67.01310729980469 14126.927734375 67.01704406738281 22283.431640625 67.020751953125 19162.6875 67.02581787109375 8344.380859375 67.0290756225586 24228.26953125 67.03311157226562 9121.4892578125 67.03778076171875 17493.166015625 67.04279327392578 14490.8017578125 67.04744720458984 11054.8828125 67.05288696289062 8659.251953125 67.06132507324219 8445.3115234375 67.06951141357422 15721.322265625 67.0759506225586 16096.1728515625 67.08313751220703 6463.03857421875 67.08558654785156 10935.787109375 67.09193420410156 12303.810546875 67.09619903564453 4082.60546875 67.09932708740234 8054.60791015625 67.10171508789062 8847.8359375 67.10765838623047 8261.7109375 67.11478424072266 5813.2626953125 67.1176986694336 6454.90380859375 67.12376403808594 7601.38525390625 67.1309585571289 5458.65283203125 67.13996887207031 6391.7841796875 67.88707733154297 3564.602783203125 70.96592712402344 7056.38525390625 80.95011901855469 11651.482421875 80.9521713256836 7508.07373046875 80.96342468261719 13360.5205078125 80.96553802490234 8346.634765625 80.96763610839844 15557.5673828125 80.96993255615234 7756.37158203125 80.9720458984375 15623.2421875 80.97461700439453 10855.533203125 80.9765396118164 18451.546875 80.97850036621094 15753.0 80.9831314086914 18408.09765625 80.98527526855469 15874.1181640625 80.98756408691406 17653.244140625 80.98983764648438 9395.3115234375 80.99192810058594 26276.587890625 80.99396514892578 14513.744140625 80.99639129638672 19873.169921875 80.99849700927734 22420.046875 81.00068664550781 20352.546875 81.00299072265625 24679.76171875 81.00508880615234 24837.48828125 81.01177978515625 33200.0 81.01393127441406 28776.8046875 81.0162124633789 45973.41796875 81.018310546875 33856.65625 81.02055358886719 50539.41796875 81.02278137207031 51936.18359375 81.0250244140625 60870.8359375 81.02714538574219 41720.84375 81.03491973876953 8234301.5 81.04264068603516 56338.3828125 81.04476165771484 50794.82421875 81.04705047607422 53697.55078125 81.04924011230469 43242.203125 81.0514907836914 54957.61328125 81.05350494384766 30619.6171875 81.0558853149414 39458.87890625 81.05799865722656 31289.33203125 81.06029510498047 31308.83203125 81.06243133544922 24717.890625 81.069091796875 24103.6640625 81.0712890625 19392.849609375 81.07574462890625 21622.953125 81.07782745361328 12121.52734375 81.08015441894531 20893.826171875 81.08222961425781 12151.6796875 81.08902740478516 16674.14453125 81.09112548828125 10534.5693359375 81.09339141845703 14799.0986328125 81.09545135498047 12549.2099609375 81.1111068725586 12604.9375 81.11298370361328 5829.71240234375 81.11781311035156 8752.392578125 81.11983489990234 8403.6806640625 81.12191009521484 10358.94921875 81.15973663330078 11352.1728515625 81.17771911621094 5002.12060546875 81.17961120605469 8095.2685546875 83.01422882080078 17183.6328125 83.1710433959961 4323.17822265625 85.48274230957031 4335.03662109375 85.48981475830078 16165.5478515625 88.91517639160156 5773.71533203125 89.19325256347656 4903.69287109375 89.1988525390625 9976.9794921875 89.20458221435547 7563.716796875 89.2129135131836 7444.05224609375 89.21847534179688 8819.62890625 89.22403717041016 19057.88671875 89.2316665649414 11710.1767578125 89.23686218261719 17160.017578125 89.25160217285156 10978.7998046875 89.25747680664062 8200.1884765625 89.26524353027344 6762.099609375 89.27384185791016 9008.1162109375 89.29940795898438 14362.1015625 89.30902099609375 8636.16015625 89.31937408447266 4722.0419921875 89.3241195678711 5249.65234375 89.32949829101562 4789.54345703125 89.33302307128906 5791.44775390625 89.3493423461914 7619.24560546875 97.11772918701172 3819.569580078125 103.57719421386719 3487.0576171875 103.63556671142578 4097.705078125 124.60943603515625 13908.615234375 124.62239837646484 10240.5126953125 124.63214874267578 8278.453125 124.64576721191406 6427.94580078125 124.6521987915039 6188.79833984375 124.66334533691406 5542.5458984375 124.67736053466797 6243.28857421875 124.6944351196289 8600.1591796875 124.70104217529297 7763.974609375 124.71062469482422 5492.35302734375 124.73622131347656 9975.3544921875 124.74987030029297 5845.1220703125 124.77542114257812 6654.5361328125 124.81708526611328 3750.436767578125 125.02474212646484 338073.1875 126.02815246582031 14346.7880859375 131.39305114746094 6584.85009765625 131.44171142578125 4007.3798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676338 PEPMASS=251.056366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676338 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676338 SCANS=425 58.35909652709961 5139.046875 59.10137176513672 3900.389404296875 60.97979736328125 3403.236083984375 61.68760299682617 4015.02392578125 62.02458190917969 4037.670654296875 62.651737213134766 3795.705322265625 63.110530853271484 3635.6416015625 63.16289520263672 4311.640625 65.55265045166016 3240.316162109375 65.8824234008789 4736.82861328125 66.53703308105469 3744.70654296875 66.98197937011719 9339.453125 66.9947509765625 12766.1171875 66.99785614013672 16523.1484375 67.00139617919922 9624.4794921875 67.00627136230469 9985.384765625 67.01422119140625 24521.748046875 67.0223617553711 16346.5703125 67.0269546508789 6642.19873046875 67.03002166748047 14091.0244140625 67.03421020507812 11213.1748046875 67.038818359375 12414.591796875 67.04473876953125 14185.40625 67.05107116699219 7767.68212890625 67.05540466308594 10952.9521484375 67.06258392333984 10119.62890625 67.07288360595703 11670.9111328125 67.07614135742188 8689.1474609375 67.0802230834961 11018.02734375 67.085693359375 7681.63037109375 67.08902740478516 11832.890625 67.0920639038086 8712.685546875 67.09638214111328 10985.7626953125 67.10102844238281 8806.2509765625 67.1053237915039 6955.54150390625 67.10787963867188 5702.5546875 67.11266326904297 5734.275390625 67.12173461914062 4412.57958984375 67.1441879272461 5035.43017578125 67.15518188476562 3016.938720703125 70.9658203125 8492.3740234375 71.50533294677734 3850.96484375 72.71597290039062 3802.201904296875 81.03512573242188 26383.67578125 82.82227325439453 3907.177490234375 85.49343872070312 13581.4599609375 85.5023422241211 4486.91357421875 88.91421508789062 5391.62548828125 89.1847915649414 3555.7958984375 89.1897964477539 10451.986328125 89.19522094726562 8153.73974609375 89.20893096923828 5168.14306640625 89.21492767333984 20175.173828125 89.2257080078125 8692.9189453125 89.2330551147461 9952.919921875 89.23896789550781 9780.6728515625 89.2452621459961 7672.77197265625 89.25294494628906 11040.076171875 89.2623291015625 10892.232421875 89.27092742919922 5584.04638671875 89.28173828125 4992.29150390625 89.28897857666016 6156.0751953125 89.29542541503906 9527.7001953125 89.30526733398438 9587.384765625 89.3102798461914 6980.90771484375 89.31674194335938 6482.0654296875 89.32998657226562 8761.232421875 89.33536529541016 5260.86572265625 89.3544692993164 7978.73583984375 89.4040298461914 4719.65234375 98.10595703125 3984.601318359375 98.62606048583984 4053.791748046875 107.00511932373047 3277.2802734375 121.6614761352539 4335.72509765625 124.5618667602539 3986.2490234375 124.5948257446289 10207.4619140625 124.60610961914062 10936.0458984375 124.6256332397461 10466.560546875 124.6363296508789 4534.40087890625 124.64779663085938 7503.79345703125 124.65857696533203 5151.8994140625 124.67254638671875 4828.625 124.68841552734375 11131.2626953125 124.70570373535156 8047.2275390625 124.72056579589844 3920.90771484375 124.74459075927734 5820.57861328125 125.02474212646484 823421.9375 131.8102569580078 4274.10107421875 142.3026580810547 3868.248291015625 161.34132385253906 4222.36181640625 168.65866088867188 6540.90234375 186.04443359375 4008.22265625 186.09927368164062 7591.67236328125 186.1188201904297 13362.2666015625 186.13536071777344 6554.98486328125 186.15789794921875 10955.5673828125 186.19369506835938 12305.4130859375 186.21583557128906 6529.63916015625 186.25001525878906 6836.7607421875 186.2740020751953 9085.5546875 186.3028564453125 7102.001953125 186.352294921875 9552.47265625 186.3763427734375 7707.48974609375 186.42654418945312 4444.75 186.434814453125 4633.58349609375 187.55166625976562 4480.6123046875 194.938720703125 3838.850830078125 197.79998779296875 4039.708984375 200.05625915527344 6160.49951171875 200.9783172607422 7194.80615234375 205.72486877441406 3449.58154296875 206.69578552246094 3367.57421875 208.22140502929688 5304.7578125 220.96395874023438 4332.5869140625 225.34671020507812 5580.23486328125 263.5284118652344 7926.54052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676339 PEPMASS=125.024765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676339 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676339 SCANS=390 50.391082763671875 3878.657958984375 51.968772888183594 3706.531494140625 51.971500396728516 5351.49267578125 51.97392654418945 4731.1767578125 51.9765739440918 7815.12841796875 51.97969055175781 14602.76953125 51.982032775878906 13706.3330078125 51.984657287597656 8428.44140625 51.98721694946289 21861.875 51.99063491821289 27178.638671875 51.99259567260742 30385.173828125 51.998077392578125 27869.466796875 52.00318145751953 33198.7578125 52.006324768066406 11764.7255859375 52.00905990600586 32531.19921875 52.01145935058594 36924.87109375 52.01564407348633 17702.578125 52.01777267456055 23636.822265625 52.020599365234375 29595.93359375 52.02450180053711 25899.427734375 52.027069091796875 17713.8046875 52.029537200927734 8575.326171875 52.03287124633789 15225.166015625 52.037513732910156 16369.5673828125 52.03963851928711 16686.662109375 52.04300308227539 19939.1171875 52.0486946105957 21989.27734375 52.05061721801758 8130.1787109375 52.0532112121582 13351.134765625 52.059715270996094 17732.431640625 52.06339645385742 25528.44921875 52.07084274291992 16035.57421875 52.07431411743164 19824.44140625 52.07781982421875 8103.60302734375 52.0801887512207 3420.412109375 52.08186340332031 11205.2470703125 52.08517074584961 14166.1533203125 52.09291076660156 7945.4013671875 52.09634780883789 12308.8486328125 52.09993362426758 5752.11181640625 52.10390090942383 6264.9150390625 52.107059478759766 10095.087890625 52.11823272705078 6323.75390625 52.12570571899414 5001.27978515625 58.3748664855957 3692.649169921875 64.66065979003906 3618.399658203125 64.67338562011719 3589.780517578125 66.76066589355469 4292.78515625 66.76805877685547 8207.0654296875 66.77276611328125 10575.2109375 66.77665710449219 15582.0244140625 66.77961730957031 10008.9267578125 66.78416442871094 13837.05078125 66.79214477539062 24358.431640625 66.80048370361328 19484.48828125 66.80369567871094 15376.8984375 66.80711364746094 7740.115234375 66.80952453613281 6910.1416015625 66.81279754638672 19220.353515625 66.81674194335938 13528.8173828125 66.82417297363281 16643.294921875 66.82987213134766 3451.3408203125 66.8348617553711 10745.0390625 66.84164428710938 11281.39453125 66.84519958496094 6341.7119140625 66.84957122802734 10464.7548828125 66.85059356689453 10467.9140625 66.85844421386719 9644.7802734375 66.86398315429688 11269.666015625 66.8680419921875 8755.8017578125 66.8749008178711 11709.10546875 66.87915802001953 10083.30859375 66.88407897949219 6728.24755859375 66.8882064819336 3864.3203125 66.89081573486328 6787.27099609375 66.89534759521484 5138.26416015625 66.90733337402344 6622.77734375 66.91085052490234 4272.53173828125 66.92311096191406 4975.9599609375 66.92704010009766 4087.2626953125 69.48174285888672 3707.350830078125 70.96566772460938 9872.2705078125 71.19185638427734 3629.205078125 71.68045043945312 4223.40087890625 75.4005126953125 4339.76220703125 81.03498840332031 374675.96875 81.06697845458984 4049.761962890625 82.03833770751953 1028593.6875 83.13341522216797 3995.20654296875 85.49876403808594 13418.359375 88.89417266845703 10448.541015625 88.8996810913086 9267.353515625 88.90628051757812 5035.99609375 88.91102600097656 7484.083984375 88.92042541503906 15444.662109375 88.92203521728516 15091.2744140625 88.93193054199219 10804.9384765625 88.93539428710938 10573.9638671875 88.94547271728516 6787.634765625 88.95000457763672 13721.3935546875 88.9569091796875 5698.87109375 88.96355438232422 10820.470703125 88.96717071533203 10908.1787109375 88.97710418701172 6708.29833984375 88.98417663574219 9879.1484375 88.99021911621094 6502.1015625 88.99411010742188 5619.67138671875 88.99939727783203 8646.8916015625 89.0093994140625 10187.9404296875 89.02262115478516 6887.30029296875 89.03482055664062 8283.9833984375 89.0467758178711 4764.86669921875 89.05924224853516 7033.57080078125 89.07096099853516 6891.18798828125 89.08213806152344 6589.35546875 89.09523010253906 5308.2724609375 101.88276672363281 3968.480712890625 124.18852996826172 13410.6630859375 124.19795227050781 6432.80224609375 124.20885467529297 5758.529296875 124.21674346923828 5689.19921875 124.225830078125 10992.7626953125 124.24609375 4343.50146484375 124.2584457397461 10766.3232421875 124.27894592285156 6115.96142578125 124.2915267944336 7048.8115234375 124.29842376708984 4783.748046875 124.32025909423828 4500.4423828125 124.33427429199219 5691.83544921875 124.36517333984375 4775.02392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676340 PEPMASS=251.05661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676340 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676340 SCANS=393 55.68680191040039 3422.006103515625 58.187782287597656 3334.919189453125 58.36346435546875 4274.17138671875 58.36908721923828 3055.90283203125 58.71892547607422 3442.598876953125 59.94023513793945 3491.74365234375 61.658363342285156 3734.978515625 63.08024597167969 3671.67138671875 63.08256912231445 3463.43603515625 63.67131423950195 3933.704345703125 63.95558166503906 3762.95556640625 65.87781524658203 3337.505615234375 66.77909851074219 6418.845703125 66.7833251953125 15330.419921875 66.78668975830078 9610.669921875 66.79560089111328 12139.126953125 66.79939270019531 23270.212890625 66.80176544189453 17350.794921875 66.80838012695312 10563.576171875 66.81675720214844 16669.03125 66.82044982910156 23715.625 66.82527160644531 7627.1513671875 66.83041381835938 11096.263671875 66.83464813232422 11591.51171875 66.83726501464844 13006.869140625 66.84203338623047 12787.501953125 66.85189056396484 10481.2275390625 66.86322784423828 5999.31494140625 66.86687469482422 6987.91845703125 66.86984252929688 14892.0908203125 66.87290954589844 6435.8310546875 66.8753890991211 5301.67138671875 66.88239288330078 5635.048828125 66.88580322265625 13726.4248046875 66.8886947631836 6919.8740234375 66.89112091064453 5367.37158203125 66.89488220214844 3442.180419921875 66.90213775634766 9187.4384765625 66.91761016845703 6341.64404296875 66.92271423339844 4186.51611328125 66.93347930908203 4460.404296875 66.95377349853516 3080.1982421875 66.97142791748047 3795.03662109375 70.96576690673828 7112.7099609375 74.95941925048828 3973.95947265625 74.96464538574219 5199.10205078125 76.72386169433594 3848.825439453125 79.75260925292969 3867.32421875 80.99870300292969 3561.048583984375 81.00180053710938 4390.10009765625 81.0349349975586 36148.8671875 85.4969711303711 5342.400390625 85.50515747070312 11687.9794921875 85.51863861083984 3956.06884765625 88.76490020751953 3719.046630859375 88.90231323242188 4611.919921875 88.90755462646484 4973.8154296875 88.91516876220703 5467.310546875 88.9267349243164 12749.361328125 88.93185424804688 18361.615234375 88.9397201538086 7408.263671875 88.94451141357422 6949.57568359375 88.9541244506836 17579.958984375 88.96102142333984 11989.0908203125 88.97311401367188 10289.54296875 88.98119354248047 13849.630859375 88.99296569824219 6459.4541015625 89.01128387451172 11860.6279296875 89.02275848388672 3652.8203125 89.03582763671875 11818.7763671875 89.04574584960938 3647.25537109375 89.06011199951172 8216.6826171875 89.0845718383789 9314.8603515625 89.13346099853516 4380.4462890625 102.89134216308594 3659.330322265625 106.95799255371094 3881.1611328125 108.3057632446289 3583.757080078125 115.62589263916016 3815.603271484375 115.66808319091797 3738.942626953125 121.31464385986328 3426.649169921875 124.18963623046875 5246.3037109375 124.1986083984375 9607.4150390625 124.21040344238281 5586.8876953125 124.22074890136719 7361.4560546875 124.23806762695312 15554.7275390625 124.2654037475586 7770.1982421875 124.27699279785156 9493.3564453125 124.28915405273438 5401.34423828125 124.29703521728516 7949.15966796875 124.32996368408203 11437.701171875 124.36018371582031 5828.013671875 124.37067413330078 6767.21240234375 125.00575256347656 12347.7490234375 125.02473449707031 1401752.5 125.03430938720703 7493.88818359375 143.57589721679688 3801.734619140625 146.16891479492188 3623.308837890625 150.74505615234375 3581.451904296875 158.79786682128906 4401.19384765625 173.84603881835938 3908.57080078125 185.5058135986328 6319.56884765625 185.52305603027344 7238.91796875 185.54335021972656 9574.7158203125 185.57904052734375 14924.9619140625 185.60206604003906 4623.97998046875 185.626953125 8456.7275390625 185.687744140625 8497.8740234375 185.70852661132812 6142.7041015625 185.72784423828125 8377.31640625 185.7570037841797 9319.4931640625 185.80128479003906 7974.57373046875 185.82666015625 6539.7177734375 192.4912872314453 6461.392578125 200.09292602539062 6056.41943359375 201.02694702148438 7771.97998046875 201.4469757080078 4010.6025390625 208.23397827148438 6740.35888671875 224.6089630126953 4511.1865234375 249.7794952392578 4245.28125 250.80416870117188 4556.60693359375 262.4157409667969 4005.988037109375 263.5455322265625 5551.07861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676341 PEPMASS=125.024673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676341 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676341 SCANS=404 51.96372985839844 3480.920166015625 52.00859069824219 4234.95849609375 52.01126480102539 5400.01318359375 52.01422882080078 4402.61083984375 52.01669692993164 6780.796875 52.01914596557617 6184.10595703125 52.02161407470703 9939.8359375 52.025001525878906 10928.4326171875 52.027313232421875 14352.951171875 52.03091812133789 17267.76953125 52.03546905517578 22951.013671875 52.03813171386719 27709.08984375 52.04188537597656 26109.126953125 52.043819427490234 26424.4140625 52.046607971191406 26823.439453125 52.049198150634766 24888.96484375 52.054298400878906 36851.51953125 52.058101654052734 17138.62109375 52.060157775878906 31268.96484375 52.06340408325195 18475.05078125 52.06767272949219 15262.59375 52.07048034667969 24805.505859375 52.071964263916016 30412.119140625 52.07521057128906 11996.6904296875 52.07884979248047 4698.0341796875 52.08220291137695 22567.63671875 52.0862922668457 17212.375 52.089595794677734 11898.9345703125 52.091651916503906 7888.03515625 52.0932731628418 11675.2265625 52.09723663330078 15924.638671875 52.10049057006836 14595.19921875 52.10239791870117 12325.130859375 52.10541915893555 15465.4853515625 52.10816192626953 14549.7724609375 52.11154556274414 13497.828125 52.1160888671875 17705.09375 52.11906051635742 10468.587890625 52.12233352661133 11960.2490234375 52.12432098388672 7657.2294921875 52.127159118652344 12800.4248046875 52.13019561767578 6605.14013671875 52.13322448730469 8471.7685546875 52.13496017456055 5062.81103515625 52.13816833496094 10611.2919921875 52.14105224609375 7589.40380859375 52.14423751831055 5873.763671875 52.1462287902832 5961.537109375 52.14908218383789 8171.38330078125 52.15213394165039 5850.552734375 52.1551399230957 3829.838134765625 52.157371520996094 4119.08251953125 52.162933349609375 4017.02490234375 58.30332946777344 3423.511962890625 58.36067199707031 3848.36181640625 58.8580436706543 3893.80859375 59.96058654785156 3156.79736328125 61.401710510253906 5070.072265625 63.143489837646484 3366.031982421875 66.8197250366211 9309.8525390625 66.82377624511719 7335.91259765625 66.8280258178711 8202.146484375 66.83531951904297 15411.3154296875 66.83984375 8757.861328125 66.84423065185547 15817.5546875 66.8500747680664 22210.10546875 66.85498809814453 15625.0908203125 66.85909271240234 24405.1015625 66.86349487304688 7525.96728515625 66.86827087402344 11219.9560546875 66.87190246582031 10659.369140625 66.87847900390625 12682.2607421875 66.88187408447266 19613.603515625 66.8868408203125 3865.827880859375 66.89016723632812 9756.728515625 66.8993148803711 10377.798828125 66.90548706054688 8693.4912109375 66.90972900390625 13694.8603515625 66.91270446777344 5493.3984375 66.91716766357422 9104.6513671875 66.92576599121094 13370.529296875 66.928466796875 7220.017578125 66.93302917480469 9409.8427734375 66.94168853759766 10995.4228515625 66.94478607177734 6148.880859375 66.94925689697266 4038.64501953125 66.95738220214844 11487.15625 66.9737548828125 4646.2421875 70.96570587158203 9156.677734375 78.50423431396484 3699.13330078125 80.31559753417969 3798.43798828125 81.03488159179688 47254.34765625 81.12372589111328 5042.32080078125 82.03829956054688 247296.765625 85.41019439697266 3481.995361328125 85.47687530517578 6604.03759765625 85.48361206054688 16539.109375 85.5755844116211 3595.761474609375 88.92423248291016 5624.16552734375 88.96192932128906 4171.96728515625 88.97003173828125 4181.92822265625 88.97444152832031 7365.6298828125 88.97999572753906 9267.4921875 88.98473358154297 5907.3076171875 88.9958724975586 13206.689453125 89.00360870361328 18519.029296875 89.00965881347656 11735.0869140625 89.0157470703125 7010.7119140625 89.02957916259766 9751.623046875 89.03366088867188 8968.181640625 89.04423522949219 11682.58984375 89.05194091796875 7194.0595703125 89.05777740478516 4025.74072265625 89.0618896484375 7139.8251953125 89.0712890625 8304.783203125 89.08731079101562 10856.6826171875 89.09963989257812 4882.1806640625 89.11193084716797 10615.9609375 89.12335205078125 5274.72607421875 89.13639831542969 7370.57763671875 89.16131591796875 4430.8984375 89.3368911743164 4358.9716796875 119.0799560546875 4150.73876953125 124.25491333007812 4157.73681640625 124.26318359375 4781.943359375 124.28888702392578 6010.89404296875 124.30243682861328 14785.7294921875 124.32090759277344 7761.77880859375 124.34353637695312 13253.0068359375 124.35409545898438 6817.49462890625 124.37194061279297 4900.08203125 124.38082885742188 4121.064453125 124.38849639892578 5739.6201171875 124.4008560180664 8659.138671875 124.41546630859375 4042.09716796875 124.427734375 5807.68310546875 124.4404067993164 8564.0810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676342 PEPMASS=251.056473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676342 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676342 SCANS=410 56.23560333251953 4309.56640625 58.587158203125 3462.408447265625 60.08795928955078 3428.437744140625 60.131587982177734 3782.52099609375 60.65037536621094 3937.271728515625 66.31653594970703 3847.58154296875 66.80692291259766 7032.80908203125 66.81298828125 6275.93994140625 66.81869506835938 8951.1328125 66.82276153564453 18512.35546875 66.82872009277344 16827.451171875 66.83348083496094 11704.12890625 66.83850860595703 24264.81640625 66.84347534179688 13376.91015625 66.84921264648438 12868.11328125 66.85491943359375 10679.814453125 66.85855865478516 20095.46484375 66.86248016357422 16610.056640625 66.86608123779297 7640.81494140625 66.86820983886719 7237.4619140625 66.87159729003906 8447.4130859375 66.88027954101562 8860.04296875 66.88481903076172 6803.30859375 66.8896484375 8005.01708984375 66.89517974853516 12228.4404296875 66.90071105957031 6417.83349609375 66.90567779541016 12772.7001953125 66.9105453491211 15758.57421875 66.9184341430664 5421.9833984375 66.92178344726562 8214.765625 66.92664337158203 12233.36328125 66.93766021728516 5122.34619140625 66.94261932373047 7336.439453125 66.95336151123047 5523.6650390625 66.95828247070312 6266.53515625 70.96601867675781 8692.783203125 80.95748901367188 4330.73974609375 81.03495025634766 55119.85546875 85.48805236816406 16175.552734375 85.50164794921875 5369.6435546875 86.49012756347656 4669.591796875 87.97854614257812 3708.427001953125 88.924560546875 5342.86474609375 88.94977569580078 5095.83056640625 88.95797729492188 12053.619140625 88.96565246582031 9921.814453125 88.97344970703125 8332.5302734375 88.98118591308594 21013.54296875 88.9898910522461 6081.5322265625 88.9996566772461 9261.2744140625 89.00585174560547 10374.1552734375 89.01221466064453 15080.5244140625 89.01738739013672 8508.431640625 89.0232925415039 5378.0302734375 89.02754974365234 4920.185546875 89.03290557861328 6218.39111328125 89.04491424560547 7744.5693359375 89.0509033203125 5554.134765625 89.05402374267578 3212.04345703125 89.06041717529297 9194.1162109375 89.06822204589844 8537.0185546875 89.07542419433594 4823.59912109375 89.07942199707031 5820.88623046875 89.08457946777344 8517.607421875 89.09202575683594 5767.57373046875 89.10888671875 5571.0126953125 89.11688995361328 5768.16748046875 89.14128875732422 6010.7978515625 89.15801239013672 4090.308349609375 102.94970703125 4606.23583984375 107.79633331298828 5114.14599609375 113.6170425415039 4147.61669921875 115.88272094726562 4215.16064453125 120.73872375488281 4179.22216796875 124.23213195800781 5141.0146484375 124.24386596679688 6639.88916015625 124.25677490234375 6920.591796875 124.2707290649414 10325.12109375 124.28248596191406 8424.62109375 124.30035400390625 10813.666015625 124.3113021850586 12008.32421875 124.32144927978516 6470.22314453125 124.34410095214844 5663.603515625 124.36009979248047 8047.85888671875 124.37505340576172 5160.3984375 124.38301086425781 5505.55078125 124.40046691894531 9657.2060546875 124.44136810302734 5053.51171875 124.56661987304688 4717.8740234375 124.9971694946289 9837.9580078125 125.00067138671875 5462.20947265625 125.00568389892578 16002.34765625 125.00875091552734 6921.40966796875 125.02471923828125 1829075.0 125.04793548583984 13534.888671875 125.05156707763672 7217.5302734375 125.53478240966797 3541.094970703125 131.40365600585938 4555.13427734375 137.8728790283203 4780.05126953125 181.833251953125 4274.65380859375 185.61769104003906 10646.01953125 185.63824462890625 11554.7705078125 185.6726531982422 12470.2900390625 185.69210815429688 10843.853515625 185.75115966796875 7785.095703125 185.78562927246094 9223.8310546875 185.8245849609375 7732.611328125 185.8601531982422 8801.291015625 186.8191375732422 4241.248046875 192.5575714111328 3967.992431640625 200.0801239013672 6776.8017578125 201.0097198486328 8447.203125 207.910400390625 4246.5390625 208.21331787109375 5183.01220703125 214.54049682617188 4744.783203125 223.7332000732422 3679.3759765625 224.47314453125 4869.5185546875 246.53189086914062 4129.62060546875 253.8092498779297 4608.056640625 260.91925048828125 4043.650146484375 263.5226135253906 6931.53564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676343 PEPMASS=125.024796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_6_methyl_2_pyrrone_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_6_methyl_2_pyrone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=CC(=O)O1)O INCHI=InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 INCHIAUX=NSYSSMYQPLSPOD-UHFFFAOYSA-N PUBMED=54675757.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676343 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676343 SCANS=446 50.848045349121094 5724.5263671875 52.00130081176758 5914.17578125 52.04963302612305 7115.56396484375 52.06472396850586 13017.947265625 52.07035446166992 29578.24609375 52.07254409790039 11510.1630859375 52.075706481933594 22541.283203125 52.07905960083008 37484.47265625 52.081382751464844 71595.2265625 52.08770751953125 38804.03515625 52.09257125854492 60289.2265625 52.095130920410156 22009.203125 52.0983772277832 47337.57421875 52.10163879394531 47911.61328125 52.10549545288086 32780.00390625 52.108184814453125 12000.787109375 52.11045837402344 70693.703125 52.11296081542969 53392.54296875 52.11649703979492 19056.0390625 52.11906433105469 8598.25390625 52.12225341796875 16424.16015625 52.12514114379883 22588.994140625 52.12656021118164 27251.28515625 52.128177642822266 14228.275390625 52.129844665527344 14326.99609375 52.13268280029297 47568.37890625 52.13795852661133 28077.259765625 52.143497467041016 43919.06640625 52.149410247802734 27140.6328125 52.15290832519531 25123.244140625 52.15437316894531 28198.31640625 52.160491943359375 28962.18359375 52.16386795043945 24961.802734375 52.16756820678711 7353.56494140625 52.168704986572266 6073.87646484375 52.17142868041992 20340.375 52.17453384399414 21818.078125 52.1824836730957 15621.35546875 52.18598175048828 18320.92578125 52.193695068359375 12682.7216796875 52.19692611694336 9960.291015625 52.20474624633789 12187.974609375 52.57273864746094 5501.88623046875 56.24403381347656 6128.97265625 57.16756820678711 5708.02685546875 59.704734802246094 5770.28466796875 63.141334533691406 7095.84716796875 63.155364990234375 8000.11083984375 63.93740463256836 7810.59716796875 65.89471435546875 5666.86083984375 66.8741455078125 6424.68701171875 66.87741088867188 10307.6806640625 66.8846435546875 12900.8662109375 66.88995361328125 25116.435546875 66.89324188232422 31571.611328125 66.89999389648438 21710.302734375 66.90631866455078 34667.1640625 66.90849304199219 30631.541015625 66.91278076171875 13999.396484375 66.91535186767578 21107.412109375 66.91807556152344 23869.638671875 66.92289733886719 7147.40478515625 66.92485809326172 8974.15625 66.92935943603516 29108.705078125 66.93240356445312 34086.140625 66.93904876708984 22655.439453125 66.94367980957031 6672.03173828125 66.94898986816406 21655.25 66.95297241210938 9322.408203125 66.9564208984375 24531.1796875 66.9613265991211 8734.6357421875 66.96477508544922 27231.59375 66.97283172607422 17479.259765625 66.98043823242188 19086.033203125 66.98956298828125 16920.63671875 66.99592590332031 11648.6572265625 67.0015640258789 8794.126953125 67.00553131103516 17715.009765625 67.01162719726562 8205.802734375 67.01802062988281 8177.12890625 67.02177429199219 9757.8642578125 70.96572875976562 15400.099609375 80.93913269042969 20721.2265625 80.94104766845703 8705.771484375 80.94349670410156 14396.9462890625 80.94554138183594 14360.638671875 80.95457458496094 19763.654296875 80.9566650390625 15727.1962890625 80.95866394042969 8628.7490234375 80.96124267578125 22722.35546875 80.96326446533203 21203.703125 80.96526336669922 17451.6875 80.97219848632812 26585.94921875 80.97403717041016 14080.9267578125 80.98101043701172 28285.09765625 80.98290252685547 15627.474609375 80.9853744506836 31502.08203125 80.98743438720703 22128.369140625 80.99197387695312 34559.58203125 80.99412536621094 32020.37109375 80.99632263183594 31414.943359375 80.99851989746094 33368.4609375 81.00074768066406 33032.0546875 81.0030517578125 55798.1875 81.0047378540039 28440.515625 81.00745391845703 53069.48046875 81.00939178466797 43209.125 81.01178741455078 51555.7421875 81.0140151977539 64815.89453125 81.01616668701172 71078.0703125 81.01825714111328 59482.3671875 81.02063751220703 88532.84375 81.02275085449219 82876.84375 81.02498626708984 88658.515625 81.0272216796875 100451.3359375 81.03498077392578 13886005.0 81.04259490966797 65739.015625 81.04483032226562 92710.578125 81.04707336425781 96326.40625 81.04914855957031 71759.1171875 81.05149841308594 83495.78125 81.05361938476562 62577.19140625 81.05583953857422 55259.0078125 81.05803680419922 56659.37109375 81.06028747558594 52142.8046875 81.06243133544922 43427.7890625 81.06478118896484 55219.078125 81.06652069091797 27738.8359375 81.07353973388672 33451.75390625 81.07559967041016 24780.19140625 81.07798767089844 32684.853515625 81.08000946044922 22045.20703125 81.08241271972656 32966.75390625 81.08439636230469 20216.3515625 81.08682250976562 27460.919921875 81.08882141113281 17103.80078125 81.10003662109375 22281.51171875 81.10218048095703 18457.591796875 81.10432434082031 11672.7763671875 81.10890197753906 16836.474609375 81.11106872558594 22044.99609375 81.11299896240234 14289.8115234375 83.0144271850586 27301.28125 85.48330688476562 7477.87158203125 85.49609375 19151.181640625 85.50946044921875 11121.107421875 85.86458587646484 7148.53466796875 89.0431137084961 10644.5556640625 89.0498275756836 16400.572265625 89.05565643310547 8441.2314453125 89.06501007080078 7215.0322265625 89.07435607910156 35786.3125 89.08917236328125 18233.052734375 89.09944915771484 14237.853515625 89.10419464111328 24696.720703125 89.12051391601562 18495.05859375 89.12787628173828 8352.7802734375 89.13581848144531 12217.0302734375 89.14132690429688 7980.7373046875 89.1466293334961 14316.32421875 89.15265655517578 13797.7998046875 89.16333770751953 15835.875 89.17638397216797 12467.1953125 89.18869018554688 11773.60546875 89.21269226074219 10300.8564453125 89.23738861083984 10138.2255859375 89.24835968017578 9050.1328125 89.26298522949219 7477.46240234375 95.3005142211914 7721.7353515625 116.6986312866211 6544.23681640625 124.39820861816406 13143.474609375 124.40568542480469 17911.681640625 124.41494750976562 11968.150390625 124.42304992675781 11832.208984375 124.441162109375 19267.345703125 124.4717025756836 12985.8828125 124.488037109375 16541.345703125 124.50426483154297 13422.736328125 124.52731323242188 8296.4150390625 124.53543090820312 6629.23779296875 124.54566955566406 15128.5087890625 124.5671157836914 8228.4794921875 124.5863037109375 12069.3642578125 125.02481079101562 617872.0 126.02824401855469 39974.47265625 132.49411010742188 8887.6015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676344 PEPMASS=179.03508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676344 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676344 SCANS=891 50.5197639465332 3712.858642578125 54.74006271362305 11355.0498046875 54.74256134033203 10140.6279296875 54.745628356933594 9165.19921875 54.74993133544922 7545.11572265625 54.75178527832031 17736.85546875 54.7540168762207 14371.623046875 54.75688552856445 16093.982421875 54.759334564208984 13550.201171875 54.76265335083008 17254.052734375 54.76667404174805 10045.9091796875 54.769466400146484 16442.1640625 54.77279281616211 12311.1513671875 54.77631759643555 19627.1328125 54.777976989746094 15749.83203125 54.781124114990234 8608.8603515625 54.78749465942383 18506.3671875 54.79323959350586 14617.927734375 54.794761657714844 14189.7607421875 54.797393798828125 15049.7548828125 54.80126190185547 12932.8876953125 54.80576705932617 11536.115234375 54.80799865722656 12502.474609375 54.81341552734375 18621.6484375 54.8173713684082 10591.2529296875 54.81969451904297 10861.6142578125 54.82185745239258 5789.01806640625 54.82470703125 10534.005859375 54.8276252746582 8388.4560546875 54.836265563964844 8849.09765625 54.83980941772461 13390.177734375 54.84513854980469 5408.0830078125 54.851295471191406 11824.7255859375 54.86299514770508 10464.14453125 54.86708450317383 4327.6083984375 54.8756103515625 7611.84912109375 54.87987518310547 4778.74560546875 54.887413024902344 4942.31689453125 54.91064453125 4490.677734375 56.291786193847656 4334.9580078125 57.83445358276367 5444.75048828125 66.11351013183594 4128.2109375 69.4087905883789 3779.160888671875 70.00634002685547 9924.1708984375 70.32131958007812 8410.9462890625 70.32483673095703 12245.4169921875 70.32881927490234 10680.65234375 70.3325424194336 5085.326171875 70.33824920654297 8427.9853515625 70.34369659423828 8377.8681640625 70.34732055664062 8500.859375 70.35486602783203 7234.57421875 70.35760498046875 8229.3427734375 70.361083984375 6522.388671875 70.3669662475586 4987.17578125 70.37322235107422 7525.49462890625 70.37718200683594 7534.98046875 70.38034057617188 3709.569091796875 70.38495635986328 5128.76953125 70.38761138916016 7125.19482421875 70.39215087890625 19591.0078125 70.39806365966797 9064.4775390625 70.40937805175781 11528.5244140625 70.4150390625 5483.52197265625 70.42823791503906 8083.95703125 70.44068908691406 4863.12841796875 70.44532012939453 5341.17919921875 70.45792388916016 5831.0400390625 70.46308135986328 4776.220703125 70.47542572021484 4951.3896484375 72.62337493896484 3749.133544921875 81.57569885253906 3936.0380859375 85.31429290771484 11042.1513671875 86.52192687988281 4477.42138671875 92.02706146240234 235542.328125 93.03485107421875 6332.84912109375 93.62108612060547 7439.119140625 93.62737274169922 5617.845703125 93.64265441894531 7536.986328125 93.64636993408203 8890.5341796875 93.65675354003906 8573.556640625 93.66536712646484 8832.72265625 93.67171478271484 8011.4072265625 93.69022369384766 6390.84619140625 93.69615173339844 8239.99609375 93.7148208618164 11237.90625 93.72635650634766 7832.12890625 93.74663543701172 4522.556640625 93.75900268554688 5623.06005859375 93.7776870727539 4638.515625 93.7907485961914 5046.45068359375 93.80270385742188 4387.2900390625 93.84046936035156 3721.355224609375 95.01417541503906 53577.69140625 95.2093276977539 3653.114501953125 107.05069732666016 30854.646484375 107.99443817138672 4145.86376953125 108.00035095214844 8114.91259765625 108.0072250366211 7603.18359375 108.02200317382812 1535736.875 108.03443908691406 7450.73095703125 108.03871154785156 6460.8232421875 108.0410385131836 7796.828125 108.04456329345703 6894.306640625 110.0263442993164 6049.6689453125 111.24919128417969 4059.909423828125 118.16539764404297 3972.221923828125 119.01421356201172 23044.22265625 120.0086669921875 6989.36572265625 120.02201080322266 1996149.75 120.035888671875 15283.97265625 120.05237579345703 6398.3994140625 120.05582427978516 11628.07421875 121.02972412109375 36574.47265625 123.00961303710938 5613.79296875 130.75917053222656 5104.4140625 130.78785705566406 6497.3984375 130.8096160888672 5049.89501953125 130.85604858398438 4356.05126953125 130.87281799316406 6290.59228515625 130.8864288330078 7378.47412109375 130.91993713378906 6633.958984375 130.96482849121094 8551.572265625 131.0106201171875 4886.80126953125 135.04640197753906 5532.21044921875 136.01687622070312 703826.6875 136.79730224609375 4387.03173828125 151.040283203125 1134570.125 151.0638427734375 4085.467529296875 151.06988525390625 4305.15234375 151.07476806640625 3677.738525390625 173.51637268066406 4540.310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676345 PEPMASS=359.077484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676345 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676345 SCANS=342 85.29572296142578 4690.11669921875 85.30253601074219 15229.3525390625 93.5466537475586 5197.31298828125 93.55281829833984 4294.537109375 93.56898498535156 7245.86181640625 93.57556915283203 9440.529296875 93.5911865234375 5496.75244140625 93.60199737548828 5091.71240234375 93.6111831665039 7143.30712890625 93.6239013671875 13887.93359375 93.6353759765625 7224.14990234375 93.64386749267578 9158.1953125 93.65763092041016 6321.669921875 93.67356872558594 6236.31103515625 93.6825942993164 8889.3740234375 93.69161224365234 4771.91845703125 93.71783447265625 8477.9521484375 93.72320556640625 6148.32373046875 93.74431610107422 6091.76171875 95.20650482177734 4558.12109375 113.96783447265625 4440.4716796875 130.67994689941406 4442.75732421875 130.68881225585938 5070.20703125 130.7312469482422 9419.75 130.75143432617188 10154.4248046875 130.76316833496094 6269.0771484375 130.7790985107422 4573.18505859375 130.80142211914062 6882.79150390625 130.8294677734375 5946.4833984375 131.20205688476562 6259.8291015625 168.76283264160156 3899.273193359375 179.0336456298828 5581.07861328125 192.25953674316406 7072.50439453125 195.20919799804688 7050.83740234375 195.29367065429688 13433.7548828125 195.31336975097656 5583.26953125 195.32777404785156 4393.294921875 195.3397674560547 4375.15185546875 195.3571319580078 6543.17822265625 195.38282775878906 9428.8828125 195.42135620117188 7055.12451171875 195.47128295898438 5542.45458984375 195.49974060058594 7119.24755859375 195.51930236816406 5946.400390625 196.29457092285156 3824.9111328125 199.16940307617188 6905.140625 199.98094177246094 8746.2900390625 206.34091186523438 5762.53125 206.38511657714844 4638.1025390625 261.1532897949219 4987.03369140625 271.1151123046875 10744.75 280.4341735839844 3792.402099609375 281.4465637207031 3908.34716796875 283.72186279296875 4257.94189453125 283.8628234863281 15369.7724609375 322.8144226074219 5157.7998046875 322.8345031738281 5687.6181640625 322.9382629394531 5755.7802734375 322.9796142578125 6974.51171875 323.1170959472656 4720.22998046875 341.09619140625 11130.8505859375 341.21002197265625 29808.169921875 354.10845947265625 16990.126953125 369.3277893066406 4365.23583984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676346 PEPMASS=179.035507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676346 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676346 SCANS=1163 54.793212890625 9120.8408203125 54.797760009765625 10674.2646484375 54.800994873046875 12693.6142578125 54.8050651550293 23741.791015625 54.809627532958984 26035.98828125 54.8119010925293 14261.763671875 54.81707763671875 23097.734375 54.82146453857422 16077.2724609375 54.825809478759766 30046.8359375 54.830928802490234 15136.8974609375 54.83344650268555 11743.193359375 54.839839935302734 10612.595703125 54.8427848815918 18053.115234375 54.84842300415039 12176.1513671875 54.85049057006836 9488.439453125 54.85441207885742 10446.3994140625 54.856895446777344 9571.7705078125 54.86096954345703 13168.1513671875 54.864253997802734 15420.05078125 54.86740493774414 10214.05859375 54.872737884521484 10255.0859375 54.87599563598633 13064.435546875 54.87908935546875 12043.875 54.88459014892578 9636.49609375 54.887672424316406 11839.802734375 54.89070129394531 10758.9326171875 54.8963508605957 6962.12548828125 54.899314880371094 9306.552734375 54.90250015258789 7001.1865234375 54.9143180847168 7498.916015625 54.92266082763672 4519.97998046875 54.926204681396484 4414.27294921875 65.9423828125 4417.65625 70.38044738769531 5855.408203125 70.38471221923828 6322.77734375 70.391845703125 11657.244140625 70.39805603027344 13797.48828125 70.40864562988281 16436.98046875 70.41230773925781 5574.02978515625 70.41560363769531 12785.7021484375 70.4186019897461 12193.5771484375 70.43679809570312 12588.4560546875 70.44307708740234 12837.6455078125 70.44644165039062 5059.20263671875 70.45379638671875 7293.3154296875 70.4574203491211 7306.31591796875 70.46002197265625 3918.604736328125 70.46965026855469 5266.2958984375 70.47450256347656 9800.982421875 70.4915542602539 11677.380859375 70.5084457397461 6187.90576171875 70.51363372802734 5460.982421875 70.52635192871094 4035.639892578125 71.88359832763672 4467.9296875 78.18936920166016 4178.93359375 81.05038452148438 3882.70703125 83.06055450439453 3879.24609375 84.73460388183594 4068.080810546875 85.3182601928711 11255.8505859375 85.32608795166016 6372.68994140625 88.51484680175781 4831.53466796875 93.70783233642578 8111.45947265625 93.71790313720703 8012.744140625 93.72772979736328 6421.724609375 93.73432159423828 14750.7578125 93.74418640136719 11470.205078125 93.77677917480469 9724.54296875 93.78744506835938 9578.9453125 93.80663299560547 5147.8857421875 93.81331634521484 6949.90576171875 93.83326721191406 7079.22265625 93.859375 4811.60009765625 93.88556671142578 5583.818359375 93.93762969970703 4978.2373046875 105.7629165649414 3876.873779296875 120.0218734741211 6999.87841796875 127.57756805419922 5127.5048828125 130.89845275878906 5326.7958984375 130.91529846191406 10596.314453125 130.9591064453125 5953.26513671875 130.97598266601562 6003.19384765625 130.99607849121094 10060.21875 131.01795959472656 4914.4443359375 131.02813720703125 6632.5634765625 131.07223510742188 5309.7119140625 131.20608520507812 8833.921875 138.1532440185547 4335.1171875 151.0395050048828 5599.02783203125 157.3828887939453 3941.95654296875 167.13784790039062 6470.75341796875 173.5218048095703 4945.63720703125 192.267822265625 6570.89306640625 195.54592895507812 14192.8984375 195.5743408203125 6561.58154296875 195.62469482421875 12987.0693359375 195.68479919433594 8691.7373046875 195.69699096679688 7586.6494140625 195.7165069580078 4527.80908203125 195.7369384765625 7127.80712890625 195.7734375 7554.77099609375 195.8109130859375 5325.54638671875 195.85118103027344 3936.448974609375 199.156494140625 6194.93310546875 199.968017578125 9053.5126953125 206.34352111816406 6918.13916015625 224.26222229003906 4095.055419921875 235.4015350341797 4783.06591796875 249.9036865234375 4667.806640625 261.154296875 10003.1650390625 271.127197265625 12099.44140625 283.8627014160156 18670.064453125 308.75323486328125 3806.83203125 323.36810302734375 6259.23583984375 341.1015319824219 8109.4736328125 341.2533874511719 15124.107421875 341.2882995605469 20731.45703125 354.1231994628906 12088.9345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676347 PEPMASS=359.077911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676347 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676347 SCANS=336 85.28558349609375 3591.0009765625 85.29890441894531 13415.7001953125 85.31192779541016 5579.60595703125 86.82982635498047 3294.751953125 87.79537963867188 3522.480712890625 93.52205657958984 4641.50830078125 93.54730224609375 11017.3564453125 93.55585479736328 9171.203125 93.56217193603516 3699.442626953125 93.56621551513672 12757.57421875 93.5772705078125 7310.68017578125 93.58355712890625 6434.11083984375 93.59120178222656 7414.7373046875 93.5965805053711 5669.2353515625 93.61259460449219 8050.0400390625 93.62123107910156 9067.0810546875 93.6393814086914 4127.97265625 93.6461410522461 4630.45361328125 93.6542739868164 6542.28955078125 93.67033386230469 4333.1904296875 93.68306732177734 4896.07373046875 93.69578552246094 5048.57568359375 93.70925903320312 4110.4892578125 93.71792602539062 3758.730712890625 113.43787384033203 4636.8173828125 123.17188262939453 4546.19140625 126.3489990234375 4787.71484375 130.63717651367188 4948.3642578125 130.64801025390625 4317.57470703125 130.65386962890625 4150.4296875 130.6641082763672 6112.3759765625 130.68202209472656 10031.6669921875 130.69326782226562 4660.41943359375 130.7378692626953 8116.2333984375 130.75148010253906 5914.013671875 130.76686096191406 4771.3935546875 130.91514587402344 5226.4951171875 131.20848083496094 5579.958984375 132.94815063476562 4553.33642578125 142.3475799560547 3869.335693359375 146.3972930908203 4176.3671875 158.7590789794922 3574.266845703125 179.0344696044922 15616.587890625 192.26995849609375 7942.71484375 195.16729736328125 9676.48046875 195.18006896972656 6917.34912109375 195.20013427734375 6176.71875 195.218994140625 6892.0283203125 195.2476043701172 6759.38525390625 195.2608642578125 6383.55859375 195.28408813476562 6915.0908203125 195.30392456054688 9346.212890625 195.32615661621094 6421.869140625 195.389892578125 11580.28125 195.47122192382812 8071.58203125 195.54647827148438 4704.12109375 199.16751098632812 7003.18505859375 199.9778594970703 7741.904296875 204.76077270507812 4069.2734375 219.52073669433594 3798.36865234375 234.92578125 4372.890625 261.15960693359375 7988.09033203125 271.1289978027344 9701.9501953125 279.3304748535156 4114.02734375 281.4938659667969 3796.329833984375 281.7890930175781 4356.22412109375 283.8613586425781 15812.8046875 285.66986083984375 3870.645263671875 301.1957092285156 4032.0712890625 322.5987243652344 6434.892578125 322.7679443359375 8801.2958984375 322.9034423828125 4358.2099609375 323.0054626464844 5022.37548828125 341.1125183105469 7086.37744140625 341.19610595703125 29858.099609375 354.12677001953125 12316.125 368.9049377441406 3745.395751953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676348 PEPMASS=179.034988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676348 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676348 SCANS=758 54.86228561401367 8347.201171875 54.86552810668945 8178.865234375 54.87114334106445 8606.8076171875 54.873477935791016 8689.642578125 54.876766204833984 20769.189453125 54.88105010986328 12193.5732421875 54.88334274291992 21636.04296875 54.88855743408203 32880.65234375 54.8917350769043 11629.8359375 54.89458084106445 20396.943359375 54.897640228271484 18531.71875 54.90234375 21897.37890625 54.90594482421875 18851.59375 54.90896224975586 16822.84375 54.91203308105469 13922.7568359375 54.915462493896484 14346.9208984375 54.91794967651367 12032.310546875 54.921112060546875 11308.220703125 54.92671585083008 12067.728515625 54.92996597290039 9178.8798828125 54.93223190307617 9564.201171875 54.935935974121094 10536.091796875 54.94050216674805 7489.70166015625 54.94443130493164 12278.0537109375 54.94781494140625 14296.0205078125 54.952247619628906 4346.6279296875 54.95380783081055 4958.31787109375 54.95631408691406 11424.298828125 54.95951461791992 11197.0654296875 54.96821975708008 11926.8671875 54.971439361572266 7107.81787109375 54.98283386230469 6287.83203125 54.99168014526367 6325.61328125 54.994598388671875 5571.17822265625 56.83287048339844 3766.98583984375 57.66815948486328 3425.859375 64.38179016113281 4303.3193359375 70.45977020263672 5402.63037109375 70.48150634765625 9087.5400390625 70.48534393310547 8642.435546875 70.49040222167969 7413.09619140625 70.49765014648438 17123.705078125 70.50221252441406 16621.69921875 70.50666809082031 10068.9775390625 70.51171875 10854.8544921875 70.51786804199219 9542.44140625 70.52325439453125 13213.091796875 70.52769470214844 10480.236328125 70.5308837890625 6230.23486328125 70.53687286376953 12522.4658203125 70.54712677001953 5145.59912109375 70.55260467529297 9951.3232421875 70.5619888305664 10294.857421875 70.56829071044922 7538.24658203125 70.57561492919922 8516.3564453125 70.57937622070312 9202.9033203125 70.58460235595703 6163.8974609375 70.59187316894531 3996.421630859375 70.59613800048828 6325.62841796875 71.91279602050781 3756.644775390625 76.25082397460938 4044.430908203125 79.484130859375 3632.341064453125 85.0334701538086 4682.587890625 85.2919692993164 6924.03271484375 85.30525970458984 12284.693359375 92.68683624267578 3587.13037109375 93.8339614868164 5050.72021484375 93.85025787353516 8642.65234375 93.8587417602539 16084.5712890625 93.87332153320312 8324.3662109375 93.8846206665039 9609.44921875 93.89109802246094 6727.724609375 93.89679718017578 5760.32275390625 93.91133880615234 7286.57275390625 93.9247055053711 4123.408203125 93.93004608154297 4672.91015625 93.9355239868164 7044.50439453125 93.94474029541016 7157.814453125 93.95073699951172 9050.75 93.95899963378906 6057.7158203125 93.9696044921875 4686.6865234375 93.97679138183594 7461.58056640625 94.0243911743164 4253.404296875 103.75403594970703 3524.9482421875 107.05049896240234 51181.06640625 110.86231994628906 4143.798828125 112.73259735107422 3715.892578125 118.791015625 4338.49462890625 120.0223388671875 7383.7529296875 121.02976989746094 6947.390625 125.41820526123047 3362.68798828125 131.0230712890625 4535.724609375 131.08287048339844 9875.5390625 131.12535095214844 14707.4873046875 131.16636657714844 6097.87255859375 131.17906188964844 5322.05859375 131.20086669921875 6009.03564453125 131.22315979003906 6149.421875 131.26431274414062 4054.7900390625 131.34231567382812 5094.455078125 133.45046997070312 4434.423828125 144.77764892578125 4448.83642578125 147.4330291748047 4541.14794921875 151.04029846191406 9522.6982421875 171.35769653320312 4029.208251953125 183.81427001953125 4021.00830078125 192.46536254882812 6512.15625 195.79281616210938 8045.70654296875 195.81021118164062 9646.458984375 195.85104370117188 8225.8173828125 195.87123107910156 10261.87109375 195.88999938964844 5415.82177734375 195.92848205566406 5752.982421875 195.96975708007812 8792.4404296875 196.00904846191406 5449.8701171875 196.0286407470703 4383.66455078125 199.1404571533203 4500.57666015625 199.9455108642578 7904.1259765625 206.33990478515625 6024.7197265625 206.84381103515625 4839.31396484375 217.77854919433594 4683.77099609375 219.5569610595703 3645.142822265625 261.1533203125 5567.2451171875 267.3009948730469 4141.4599609375 271.4095764160156 11206.20703125 273.8731384277344 5061.63623046875 279.3730773925781 5307.02099609375 279.9577331542969 3686.490234375 280.53326416015625 4496.9619140625 280.6610412597656 4088.547119140625 283.8624267578125 16099.44140625 317.3692932128906 4245.08984375 323.77032470703125 7389.29443359375 323.8945007324219 5616.35986328125 323.9427795410156 5048.587890625 340.885986328125 4498.52392578125 341.0928649902344 11367.3994140625 341.2206115722656 27916.78515625 341.3244934082031 5891.02197265625 354.4928283691406 11118.14453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676349 PEPMASS=359.077179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676349 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676349 SCANS=336 85.27751159667969 4823.63623046875 85.28539276123047 8697.7099609375 85.29856872558594 6030.11767578125 86.99059295654297 4549.8466796875 87.50550079345703 4149.89404296875 93.85436248779297 7467.0869140625 93.86167907714844 7752.32958984375 93.88178253173828 6407.75634765625 93.89024353027344 5586.11279296875 93.9000244140625 7812.57861328125 93.90855407714844 5879.3623046875 93.91614532470703 5677.8349609375 93.93859100341797 9707.7841796875 93.94844818115234 9982.4375 93.95441436767578 9057.0458984375 93.97138977050781 7414.57080078125 93.99722290039062 6685.02001953125 94.01795959472656 5292.56396484375 94.03960418701172 5431.19091796875 94.04496765136719 5722.10986328125 94.06922912597656 6375.4306640625 94.09724426269531 4719.7333984375 96.81719207763672 4027.904052734375 118.79605865478516 4568.9892578125 129.35061645507812 3138.274658203125 129.35643005371094 3309.41748046875 131.0863800048828 7121.7265625 131.1195831298828 5156.26123046875 131.13168334960938 6828.52490234375 131.1407470703125 5792.6005859375 131.1504364013672 7152.44873046875 131.180419921875 5350.2529296875 131.1873016357422 8198.736328125 131.2262420654297 12119.908203125 131.255615234375 6734.4072265625 167.13380432128906 4651.37060546875 179.0347442626953 17660.869140625 188.36276245117188 4113.82275390625 192.2952117919922 7896.9833984375 195.79910278320312 3960.01806640625 195.82080078125 8388.35546875 195.85928344726562 7501.73291015625 195.8810577392578 8387.3935546875 195.91526794433594 6325.0751953125 195.96466064453125 9495.2265625 195.9828643798828 4787.4208984375 196.01695251464844 8578.8984375 196.06399536132812 7491.91162109375 196.07943725585938 5046.9462890625 196.146240234375 5774.515625 196.17242431640625 5521.78515625 196.21302795410156 4679.05908203125 196.40953063964844 4583.75927734375 199.09332275390625 4661.064453125 199.14259338378906 8246.4091796875 199.94686889648438 10196.9296875 212.704833984375 4702.205078125 220.22412109375 4008.3984375 261.1424255371094 8498.9599609375 262.4280700683594 4697.443359375 268.4941101074219 4746.83837890625 270.2706298828125 4303.0947265625 271.16748046875 13184.0537109375 273.606201171875 6864.0830078125 278.57379150390625 4958.615234375 280.557861328125 4894.3173828125 280.93267822265625 4270.05908203125 283.86181640625 10817.7646484375 295.88287353515625 4204.837890625 298.0000305175781 4083.671875 301.3193054199219 4083.114990234375 308.5293884277344 5620.6240234375 323.78656005859375 4175.9306640625 323.9087829589844 5019.5908203125 324.1716003417969 3955.692138671875 339.748779296875 4840.03515625 340.96630859375 4673.51123046875 341.0796813964844 10458.2548828125 341.12799072265625 18400.119140625 341.1571044921875 13965.20703125 341.1876220703125 11666.2421875 354.1789855957031 14260.80859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676350 PEPMASS=179.035248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676350 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676350 SCANS=325 54.78295135498047 6391.48486328125 54.78499221801758 6193.75439453125 54.78700256347656 5165.46240234375 54.790077209472656 4361.88525390625 54.792537689208984 6741.27392578125 54.79501724243164 18809.591796875 54.79893493652344 14572.583984375 54.80183410644531 6578.87255859375 54.804508209228516 10807.64453125 54.80683135986328 32145.294921875 54.81059646606445 19317.490234375 54.813575744628906 3815.663818359375 54.81586837768555 18108.9921875 54.819007873535156 11947.79296875 54.82400131225586 25209.986328125 54.82790756225586 13805.9130859375 54.8299560546875 12480.2978515625 54.83425521850586 4865.00146484375 54.8370361328125 10351.783203125 54.84085464477539 21831.02734375 54.84560775756836 8456.296875 54.84846496582031 11199.5234375 54.85860824584961 12496.2041015625 54.862300872802734 8402.0029296875 54.86489486694336 13382.6318359375 54.868438720703125 8450.3330078125 54.870819091796875 9189.1533203125 54.874298095703125 11511.373046875 54.87671661376953 15010.513671875 54.87965393066406 7257.3154296875 54.88258743286133 7333.318359375 54.88600158691406 8284.3583984375 54.88850784301758 10502.7724609375 54.891441345214844 7536.978515625 54.894344329833984 6461.2919921875 54.89827346801758 8664.958984375 54.90026092529297 10406.5830078125 54.90637969970703 5204.02294921875 54.91056823730469 5322.28662109375 54.923770904541016 4736.4599609375 61.21510696411133 3905.568603515625 65.31888580322266 4332.3076171875 65.89495086669922 3898.30615234375 70.37405395507812 5696.169921875 70.38033294677734 7348.38330078125 70.38385009765625 7665.82666015625 70.39163970947266 12652.0009765625 70.3951644897461 17790.75390625 70.40069580078125 6640.85888671875 70.40544128417969 11149.3505859375 70.41092681884766 8040.1201171875 70.4170150756836 15933.0458984375 70.42558288574219 9725.0380859375 70.4347152709961 12285.6767578125 70.44054412841797 9103.8896484375 70.44416046142578 7562.953125 70.45126342773438 9381.146484375 70.4552230834961 5057.09619140625 70.46687316894531 4445.3935546875 70.47254943847656 11553.44140625 70.47662353515625 7734.50244140625 70.48994445800781 9971.4541015625 70.50625610351562 4956.90087890625 70.52779388427734 5750.90771484375 70.9658203125 5199.29052734375 79.01863098144531 4277.17822265625 85.27408599853516 11401.275390625 85.2860107421875 4906.50830078125 91.01924896240234 26491.66796875 93.03495025634766 64764.67578125 93.60662078857422 4353.20849609375 93.68781280517578 5032.90673828125 93.69279479980469 4545.1630859375 93.69688415527344 3625.72314453125 93.7140121459961 14092.224609375 93.72016143798828 7412.93017578125 93.72994232177734 8880.744140625 93.73994445800781 11760.8779296875 93.74888610839844 6013.609375 93.7617416381836 6421.73876953125 93.77304077148438 12213.357421875 93.7840347290039 6944.1435546875 93.80487060546875 8965.150390625 93.83241271972656 9124.95703125 93.85679626464844 6122.47509765625 93.9100341796875 5319.50244140625 95.01427459716797 14778.2509765625 104.5912094116211 3676.740234375 106.04276275634766 63374.375 107.03895568847656 8736.576171875 107.04273986816406 4863.48974609375 107.05055236816406 1224981.5 107.06175994873047 5477.455078125 108.02198791503906 41659.65234375 109.02954864501953 15329.2763671875 115.95537567138672 3799.580078125 120.0221176147461 15068.7431640625 121.02989196777344 184325.21875 130.88580322265625 5965.79248046875 130.89727783203125 5626.63232421875 130.90859985351562 6756.01513671875 130.91893005371094 7504.25732421875 130.9277801513672 7058.34228515625 130.9540557861328 6309.2666015625 130.9742431640625 5831.23193359375 130.9908905029297 4862.7744140625 131.02577209472656 6799.93310546875 131.06845092773438 7926.82421875 135.04550170898438 10724.7490234375 151.0402374267578 135707.46875 165.9075469970703 4071.81787109375 167.057861328125 3699.28857421875 173.67816162109375 4127.88525390625 183.78143310546875 4992.77978515625 186.27511596679688 3509.525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676351 PEPMASS=359.077332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676351 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676351 SCANS=920 85.29510498046875 12041.7216796875 88.15428924560547 4750.97412109375 92.50215911865234 4231.88037109375 93.56414794921875 4828.0205078125 93.56970977783203 4329.1181640625 93.5792007446289 4647.73486328125 93.59069061279297 10730.8955078125 93.59577178955078 11168.876953125 93.59944915771484 9571.6748046875 93.61177825927734 5659.81884765625 93.61833190917969 11096.546875 93.62374114990234 7198.62548828125 93.63970947265625 4450.96484375 93.64815521240234 10533.5576171875 93.67589569091797 11497.58203125 93.70293426513672 5029.90966796875 93.71405792236328 5533.24462890625 93.72054290771484 6032.65234375 110.89389038085938 3275.3720703125 118.79642486572266 4538.53173828125 130.6999053955078 3482.263916015625 130.71310424804688 9152.4794921875 130.72218322753906 9818.6982421875 130.7415008544922 7826.6650390625 130.75115966796875 6857.830078125 130.80020141601562 9939.4501953125 130.85240173339844 5573.49462890625 131.18710327148438 3951.93505859375 133.05308532714844 4207.66357421875 141.03085327148438 3781.742919921875 167.0617218017578 7205.92529296875 179.03482055664062 8319.865234375 191.08265686035156 12563.30078125 191.09805297851562 18264.4921875 191.11911010742188 19488.521484375 191.13514709472656 13877.1953125 191.15208435058594 7214.361328125 195.24093627929688 5951.4501953125 195.25784301757812 10851.6533203125 195.27516174316406 9577.197265625 195.29270935058594 9667.2431640625 195.32362365722656 6538.6103515625 195.3523712158203 9248.453125 195.37274169921875 9917.75 195.39735412597656 6674.2451171875 195.41482543945312 11688.4951171875 195.45513916015625 5820.37890625 195.4965057373047 9765.1025390625 195.5579376220703 4689.830078125 195.57542419433594 5838.232421875 199.19171142578125 5683.56201171875 200.01263427734375 12174.57421875 208.0589599609375 4211.765625 209.4260711669922 4326.607421875 214.1882781982422 4265.90234375 247.44146728515625 4181.24658203125 257.84381103515625 4657.2060546875 261.0376281738281 10255.8701171875 271.09564208984375 7935.0654296875 272.340576171875 4711.1640625 283.86419677734375 15432.6962890625 293.12353515625 4451.7109375 294.0130615234375 3585.078369140625 322.86419677734375 4383.908203125 322.9255065917969 6121.05615234375 322.9662780761719 5855.84326171875 323.0545959472656 4429.40380859375 323.4940185546875 4448.36962890625 334.82281494140625 3849.762451171875 340.9456481933594 9083.091796875 341.1814880371094 27550.0546875 341.246826171875 4763.68212890625 354.0605163574219 9349.2216796875 359.843505859375 5431.25 END IONS BEGIN IONS TITLE=CCMSLIB00006676352 PEPMASS=179.035141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676352 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676352 SCANS=319 54.81780242919922 10792.634765625 54.820743560791016 7860.61474609375 54.826602935791016 13655.79296875 54.82964324951172 22176.740234375 54.83282470703125 19226.28125 54.837860107421875 19463.205078125 54.84163284301758 15255.5361328125 54.84580993652344 17360.494140625 54.84897994995117 25973.392578125 54.8546028137207 17659.021484375 54.85830307006836 20028.40625 54.86208724975586 13738.0478515625 54.865577697753906 12262.0205078125 54.86777114868164 10023.4345703125 54.870365142822266 8043.57568359375 54.873722076416016 6450.84375 54.876197814941406 13929.7890625 54.877750396728516 13079.0205078125 54.882694244384766 10316.078125 54.887176513671875 13546.583984375 54.88976287841797 14501.04296875 54.89467239379883 7918.5927734375 54.89896011352539 8313.923828125 54.90023422241211 7342.6201171875 54.903236389160156 12102.6328125 54.9071044921875 10818.7685546875 54.914894104003906 13575.15234375 54.9190559387207 9845.830078125 54.921852111816406 4664.29248046875 54.92382049560547 4253.76416015625 54.92687225341797 9468.7451171875 54.92963409423828 6202.291015625 54.931156158447266 5956.92236328125 54.93862533569336 5297.763671875 54.94321060180664 4906.96435546875 54.94740676879883 4788.857421875 61.96118927001953 4006.0107421875 65.26004028320312 3840.524658203125 65.77851867675781 4321.96533203125 70.40706634521484 4774.4228515625 70.41522979736328 6282.2119140625 70.41963958740234 8721.3349609375 70.42420196533203 11883.2705078125 70.42731475830078 5942.9169921875 70.43196105957031 11317.86328125 70.43598175048828 9757.1025390625 70.44322204589844 14243.7509765625 70.44906616210938 12754.1015625 70.45240783691406 9792.916015625 70.45706939697266 15925.953125 70.4615478515625 10898.6640625 70.46379089355469 6688.80224609375 70.47299194335938 9696.044921875 70.48006439208984 5521.791015625 70.4854736328125 8572.8369140625 70.49149322509766 12496.8671875 70.49725341796875 5406.8857421875 70.50254821777344 7100.150390625 70.50927734375 8628.1259765625 70.5269546508789 8527.791015625 70.53225708007812 4314.703125 70.53622436523438 4369.4990234375 70.54408264160156 6543.8173828125 70.56147766113281 4690.849609375 70.57857513427734 4264.46044921875 70.9659652709961 5334.42138671875 76.32880401611328 3812.7490234375 76.55001831054688 3839.4169921875 79.01972198486328 6779.5986328125 80.63072967529297 4020.30322265625 84.59742736816406 4672.7861328125 84.7547607421875 4097.97021484375 85.28544616699219 11263.505859375 85.29895782470703 4989.361328125 87.27765655517578 4004.7890625 91.01939392089844 45878.20703125 92.02702331542969 7654.1533203125 93.03498840332031 89062.59375 93.7509536743164 7520.33349609375 93.7569351196289 6083.93896484375 93.76958465576172 7110.0458984375 93.77735900878906 8336.70703125 93.78217315673828 10113.4833984375 93.79425811767578 9416.5224609375 93.80142974853516 6956.6552734375 93.82405090332031 7138.87744140625 93.8360595703125 6673.87451171875 93.84538269042969 5404.38134765625 93.85478973388672 11421.5419921875 93.87134552001953 5396.79833984375 93.88153076171875 11509.279296875 93.90826416015625 4852.11474609375 93.93521881103516 6394.68701171875 95.01422882080078 28149.33984375 106.04285430908203 94719.265625 107.05058288574219 1772419.125 107.06231689453125 13817.3779296875 107.06511688232422 7183.44287109375 108.0219955444336 53642.87109375 109.02963256835938 26097.458984375 120.02201080322266 24501.541015625 121.02993774414062 265524.9375 130.9531707763672 4159.06591796875 130.97787475585938 11992.767578125 130.99717712402344 9811.5390625 131.0243682861328 5806.908203125 131.0431365966797 6136.833984375 131.06309509277344 4856.7255859375 131.08653259277344 5536.8046875 131.09707641601562 4378.8935546875 131.10260009765625 5344.078125 131.3252410888672 5593.17724609375 135.04550170898438 31493.7265625 151.04034423828125 182539.828125 158.09555053710938 4200.95703125 161.7563934326172 3980.356201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676353 PEPMASS=359.076691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676353 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676353 SCANS=912 85.27164459228516 5717.181640625 85.28461456298828 13101.689453125 86.96240234375 4756.72607421875 88.52474975585938 5131.34228515625 92.6364517211914 3849.675048828125 93.59709167480469 4901.7216796875 93.61074829101562 6286.4951171875 93.62226104736328 5144.39208984375 93.62718200683594 9349.205078125 93.6329345703125 10211.1875 93.6385269165039 10566.6171875 93.64690399169922 8159.2470703125 93.65286254882812 13524.619140625 93.66783905029297 10308.1826171875 93.67745971679688 10119.7958984375 93.68458557128906 4392.49951171875 93.69235229492188 7029.119140625 93.70490264892578 4984.23095703125 93.71099853515625 4903.705078125 93.71945190429688 6329.8955078125 93.73056030273438 7218.69580078125 93.73697662353516 6535.3017578125 93.7469253540039 5395.48974609375 93.75041198730469 5408.0908203125 93.75645446777344 6391.88037109375 93.77163696289062 5228.751953125 93.78366088867188 5992.14697265625 109.28240966796875 4130.23388671875 112.60357666015625 3200.369384765625 112.60650634765625 3258.72509765625 118.33589935302734 4269.05810546875 121.40869140625 4449.80029296875 125.95316314697266 3903.0146484375 126.79597473144531 3812.75537109375 130.7562713623047 5122.791015625 130.77566528320312 9632.064453125 130.7984161376953 7859.09912109375 130.8203125 8572.763671875 130.8483428955078 4331.810546875 130.86514282226562 5948.9306640625 130.87303161621094 5135.123046875 130.90875244140625 4940.52587890625 130.92727661132812 5921.115234375 133.92471313476562 3374.411376953125 135.25341796875 4057.0712890625 138.06674194335938 4744.64208984375 149.61451721191406 3564.796875 167.0602569580078 5780.60107421875 173.09912109375 5304.39990234375 179.03497314453125 54937.41796875 189.566162109375 4041.43212890625 192.41368103027344 6297.77099609375 195.3338623046875 8242.0322265625 195.3553009033203 10204.4140625 195.3792724609375 8405.603515625 195.4047393798828 10435.115234375 195.4379119873047 7079.43115234375 195.46604919433594 5788.10400390625 195.50440979003906 8314.2197265625 195.51052856445312 8200.8916015625 195.58267211914062 7472.80712890625 195.61109924316406 5153.10888671875 195.66941833496094 3552.1083984375 195.7367706298828 4545.77880859375 199.1819610595703 7690.6640625 200.0018310546875 11800.1650390625 204.70762634277344 4690.0966796875 206.24777221679688 7499.673828125 261.0301818847656 9393.2490234375 271.33526611328125 9182.5302734375 273.6127624511719 5536.41162109375 283.8638916015625 15902.7158203125 323.06781005859375 5207.18408203125 323.12835693359375 4296.57080078125 323.2122497558594 6316.04833984375 323.37860107421875 4516.1201171875 340.9396057128906 12976.0703125 341.0306396484375 4711.5478515625 341.1367492675781 26154.3125 341.2460632324219 5557.16943359375 354.3982238769531 11590.44140625 354.5014343261719 4366.34716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676354 PEPMASS=179.03511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676354 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676354 SCANS=325 54.856971740722656 5540.79638671875 54.859344482421875 4344.21630859375 54.862735748291016 7857.32568359375 54.86531066894531 9898.1171875 54.86873245239258 17988.271484375 54.8709716796875 9039.6005859375 54.87445068359375 18655.765625 54.87683868408203 17489.810546875 54.88058853149414 27844.037109375 54.88779830932617 18118.828125 54.893985748291016 15595.17578125 54.89699935913086 15889.919921875 54.900169372558594 7729.60986328125 54.901573181152344 4063.814208984375 54.90435791015625 19272.3203125 54.909297943115234 6158.98876953125 54.91469192504883 16795.501953125 54.9176139831543 22923.994140625 54.92086410522461 8830.4462890625 54.923770904541016 17518.76171875 54.92967987060547 6827.3818359375 54.932884216308594 16567.953125 54.93561553955078 10383.083984375 54.94559097290039 18025.45703125 54.948875427246094 6853.82373046875 54.952369689941406 7360.2451171875 54.957550048828125 17297.908203125 54.96076583862305 5471.099609375 54.96382522583008 5198.51806640625 54.969146728515625 10380.7646484375 54.97339630126953 5065.81103515625 54.974090576171875 4984.39501953125 54.979793548583984 7303.1865234375 54.98612594604492 6367.7197265625 54.991615295410156 7390.32177734375 55.00186538696289 6312.9892578125 55.01523208618164 5255.29443359375 59.867591857910156 5052.8759765625 69.77144622802734 4850.4150390625 70.47100830078125 9284.2724609375 70.47896575927734 9130.3603515625 70.48307800292969 9100.8828125 70.48835754394531 15103.4677734375 70.4919204711914 5313.87060546875 70.49717712402344 11536.8603515625 70.50668334960938 8457.4453125 70.51223754882812 10056.083984375 70.52932739257812 6875.08056640625 70.53331756591797 14071.8232421875 70.54241180419922 12016.6171875 70.54835510253906 12712.6220703125 70.55940246582031 5242.97607421875 70.56460571289062 11139.2587890625 70.5681381225586 8175.134765625 70.57270050048828 7198.201171875 70.58048248291016 9520.32421875 70.59333801269531 5378.70556640625 70.5987319946289 6549.01123046875 70.61744689941406 5819.4072265625 70.63441467285156 4635.63134765625 70.66912078857422 5021.78564453125 76.91265106201172 3485.24365234375 79.37333679199219 3894.40087890625 80.753662109375 3876.556884765625 84.3525619506836 3725.439208984375 84.74864196777344 3523.4892578125 85.26525115966797 10214.07421875 88.39453887939453 5048.09423828125 89.15943908691406 4325.111328125 91.01911926269531 33262.84765625 93.03484344482422 70919.234375 93.8271713256836 7994.61474609375 93.83258819580078 6826.01904296875 93.84066009521484 10116.09375 93.85271453857422 11277.7578125 93.86785888671875 8047.47412109375 93.87609100341797 4046.5517578125 93.89460754394531 6070.50244140625 93.90908813476562 10026.2333984375 93.91426849365234 5115.359375 93.91831970214844 4248.158203125 93.93202209472656 8863.423828125 93.95858001708984 8433.236328125 93.96488189697266 5567.95654296875 93.97634887695312 3871.43896484375 93.98304748535156 4382.79736328125 94.02904510498047 4110.29638671875 94.03376007080078 3810.56201171875 95.01422882080078 18807.646484375 104.06857299804688 4276.0693359375 106.04269409179688 66004.703125 107.03559112548828 12039.0380859375 107.05052185058594 1439924.625 107.06240844726562 11239.142578125 107.06517028808594 7789.07861328125 108.02191162109375 48783.890625 109.0296630859375 12900.552734375 120.02207946777344 22597.01953125 121.02986145019531 193285.5 124.1962890625 4182.45361328125 131.0782012939453 7728.90576171875 131.10098266601562 5647.95361328125 131.1638641357422 9247.7529296875 131.19541931152344 13223.0908203125 131.2144775390625 5607.40771484375 131.241943359375 5523.22216796875 135.04531860351562 25984.392578125 151.0401611328125 155327.3125 159.7231903076172 4368.60400390625 167.04824829101562 5006.99560546875 173.50399780273438 4402.65966796875 188.68588256835938 4331.6767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676355 PEPMASS=359.077332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxy_phenyl_pyruvic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_phenyl_pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=979.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676355 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676355 SCANS=318 85.26578521728516 5935.55126953125 85.27281188964844 10377.7822265625 85.86498260498047 3954.568115234375 87.62699890136719 5025.5771484375 93.85794830322266 5483.177734375 93.86186981201172 4962.93798828125 93.86878204345703 5371.62109375 93.87527465820312 6060.525390625 93.88372802734375 8160.72607421875 93.88818359375 9864.37109375 93.89515686035156 10314.802734375 93.90486145019531 9553.1201171875 93.9156723022461 10539.7587890625 93.92802429199219 6852.1611328125 93.9335708618164 6273.626953125 93.97030639648438 7251.41064453125 93.97817993164062 4147.00634765625 93.98312377929688 4670.4814453125 93.99713134765625 5709.90966796875 94.00543212890625 7777.92236328125 94.0326156616211 3576.767822265625 94.06165313720703 4071.15185546875 122.43977355957031 4307.125 127.04962921142578 4002.592041015625 131.08985900878906 5005.49072265625 131.12246704101562 5828.38916015625 131.13360595703125 10200.6484375 131.14614868164062 5792.91845703125 131.163818359375 9061.2470703125 131.20999145507812 6840.90185546875 131.22950744628906 4386.62841796875 131.2727813720703 5614.98779296875 138.9432830810547 3799.375 165.95387268066406 4664.70263671875 167.0847625732422 3514.32666015625 167.0936737060547 3779.63720703125 173.52481079101562 4616.32421875 179.03492736816406 17128.375 191.080322265625 8659.748046875 191.0956573486328 13010.4736328125 191.11563110351562 13745.0234375 191.15138244628906 4975.99609375 192.26406860351562 4027.85888671875 195.77272033691406 4191.4248046875 195.8489227294922 6590.3232421875 195.86891174316406 8594.880859375 195.89056396484375 10126.2294921875 195.9263153076172 11136.3076171875 195.978271484375 3752.88427734375 195.99026489257812 4024.50634765625 196.04481506347656 9106.1787109375 196.07765197753906 6475.05029296875 196.09881591796875 7272.921875 196.1234588623047 6135.39013671875 199.98866271972656 7299.73779296875 206.23475646972656 8590.30078125 240.9381561279297 4006.669677734375 261.017333984375 5947.77587890625 271.0815124511719 5695.06640625 271.1260070800781 5565.3623046875 283.86370849609375 19301.453125 315.9886169433594 4620.9111328125 323.60357666015625 5800.40771484375 323.7694091796875 4967.5283203125 323.8333740234375 4961.7705078125 323.854248046875 5546.20654296875 323.9645690917969 4566.77685546875 324.0052490234375 4787.0322265625 324.0890808105469 6103.138671875 326.8079833984375 4635.728515625 327.0713806152344 4046.424072265625 340.9197082519531 10341.169921875 341.0362548828125 6115.953125 341.09014892578125 26135.109375 354.12579345703125 7319.49072265625 358.764892578125 3981.83056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676356 PEPMASS=151.04007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676356 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676356 SCANS=579 56.043094635009766 8218.1767578125 56.046512603759766 12295.2041015625 56.05571746826172 19478.79296875 56.05844497680664 30331.439453125 56.06755828857422 17026.359375 56.07081604003906 40980.2421875 56.07417678833008 18641.447265625 56.07695388793945 18195.939453125 56.08073425292969 16716.771484375 56.08332443237305 15783.701171875 56.08586120605469 28231.9765625 56.08892822265625 17129.822265625 56.09348678588867 16952.0546875 56.09634017944336 7664.8583984375 56.10127258300781 13600.5537109375 56.10535430908203 17138.96484375 56.10934066772461 7885.58935546875 56.11360168457031 20078.494140625 56.117435455322266 11337.0146484375 56.12158966064453 11560.5947265625 56.12608337402344 14227.572265625 56.13087463378906 11622.87890625 56.13365936279297 15628.8916015625 56.1390495300293 11427.1279296875 56.14324188232422 10239.666015625 56.14584732055664 11554.2744140625 56.15140914916992 5925.37060546875 56.155757904052734 5312.03955078125 56.157901763916016 10087.15234375 56.16310119628906 6323.478515625 56.16761016845703 8026.00390625 56.17018127441406 7061.130859375 68.29561614990234 5203.689453125 68.78052520751953 5772.2685546875 70.2761459350586 5462.55224609375 71.99443817138672 6300.97509765625 71.99837493896484 13223.17578125 72.00146484375 9684.1396484375 72.01110076904297 8038.533203125 72.01652526855469 29194.01953125 72.025146484375 11782.8779296875 72.03010559082031 13066.0244140625 72.0342788696289 20268.71484375 72.03853607177734 15555.7861328125 72.04852294921875 10319.6064453125 72.05448150634766 8290.068359375 72.06046295166016 11843.2958984375 72.0661392211914 13337.1337890625 72.0743408203125 9168.1865234375 72.07887268066406 11153.7119140625 72.0825424194336 6278.67431640625 72.0860595703125 8476.830078125 72.09013366699219 9402.734375 72.09288024902344 5489.17138671875 72.09794616699219 7776.841796875 72.10416412353516 7407.86181640625 72.10774230957031 5614.22802734375 72.11670684814453 6185.36572265625 79.03958129882812 4595.31591796875 81.03495025634766 6171.763671875 85.22014617919922 5456.10400390625 85.22725677490234 12284.974609375 86.93531799316406 4424.5390625 95.84603118896484 5827.8671875 95.85238647460938 7684.0595703125 95.87420654296875 16850.025390625 95.87986755371094 11132.998046875 95.89481353759766 13563.3037109375 95.90142822265625 9464.384765625 95.91783905029297 8171.2578125 95.92283630371094 6803.3837890625 95.931396484375 6900.68798828125 95.94921112060547 9946.11328125 95.96417236328125 7563.12060546875 95.97570037841797 9054.546875 95.98241424560547 6483.21923828125 95.99267578125 8743.7353515625 96.00157928466797 7123.27197265625 96.0079574584961 6854.6171875 96.02009582519531 6800.88037109375 102.72557067871094 7141.501953125 106.0425033569336 12605.419921875 107.05040740966797 129004.90625 115.86984252929688 4668.6904296875 121.0299301147461 15538.455078125 129.62060546875 5447.21826171875 131.27120971679688 11389.08203125 133.89480590820312 8023.07421875 133.90357971191406 12872.00390625 133.92947387695312 7824.3701171875 133.9477081298828 8771.4775390625 133.9749755859375 7757.08935546875 133.99839782714844 9903.3642578125 134.0182342529297 6478.75048828125 134.04624938964844 8166.22412109375 137.448486328125 6583.0654296875 139.36990356445312 5245.36279296875 158.35556030273438 4361.931640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676357 PEPMASS=303.087189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676357 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676357 SCANS=581 72.01631164550781 9370.9423828125 72.02587890625 5369.74853515625 72.02909088134766 8928.8291015625 72.03312683105469 10755.6943359375 72.04096984863281 14967.7822265625 72.04585266113281 19888.947265625 72.0507583618164 12206.5966796875 72.05437469482422 12179.1513671875 72.057861328125 9707.91015625 72.06474304199219 11898.48828125 72.0662612915039 11849.1103515625 72.07164764404297 7791.02685546875 72.07695007324219 9845.923828125 72.08038330078125 11576.6796875 72.0844955444336 11104.8203125 72.09085845947266 7550.15625 72.09886169433594 5242.79638671875 72.10200500488281 11066.36328125 72.10758209228516 6697.2392578125 72.11357879638672 11224.9150390625 72.11858367919922 13581.6396484375 72.13184356689453 9909.69140625 72.13628387451172 9358.6630859375 72.14955139160156 8629.0810546875 72.15399169921875 6756.71875 72.15975189208984 5065.7685546875 72.16698455810547 5906.09130859375 73.36504364013672 4332.98486328125 85.22268676757812 14829.03515625 85.23038482666016 5157.74462890625 90.59712219238281 4953.98876953125 93.82632446289062 5872.00537109375 95.87712860107422 6495.177734375 95.89717864990234 7844.8857421875 95.90377044677734 5743.38525390625 95.91236114501953 9679.5224609375 95.9255599975586 14216.8564453125 95.9371109008789 13071.1162109375 95.94743347167969 8761.6982421875 95.9649429321289 7115.82861328125 95.97223663330078 9466.4267578125 95.9837646484375 5910.76171875 95.98883819580078 4243.04833984375 96.00025939941406 5428.5537109375 96.0048828125 5893.09130859375 96.01213073730469 5919.23681640625 96.01630401611328 6534.96923828125 96.03099060058594 7268.65625 96.04431915283203 7854.009765625 102.72511291503906 7012.99951171875 109.97486877441406 5210.66064453125 113.15741729736328 5103.7216796875 133.95021057128906 5743.767578125 133.95608520507812 6300.0615234375 133.96949768066406 12116.052734375 133.98609924316406 11951.36328125 134.0021209716797 5456.40234375 134.0135498046875 6114.1259765625 134.0478057861328 7777.06005859375 134.06504821777344 9374.521484375 134.09567260742188 6955.72021484375 134.11251831054688 7443.4970703125 137.44781494140625 6903.96826171875 144.23825073242188 4908.029296875 151.04006958007812 113788.390625 157.81504821777344 4925.48388671875 165.75636291503906 4940.59619140625 166.31045532226562 11719.3681640625 182.96592712402344 4530.0615234375 183.8213348388672 5706.65478515625 192.36099243164062 8243.94921875 197.9766845703125 5753.908203125 198.5566864013672 8091.00830078125 199.32315063476562 11283.767578125 200.104736328125 10234.3583984375 200.1259002685547 6286.22900390625 200.13877868652344 9074.251953125 200.1650390625 11873.107421875 200.21267700195312 7326.1591796875 200.23275756835938 7087.42919921875 200.25411987304688 8413.0 200.27955627441406 11679.8525390625 200.31732177734375 6408.1435546875 200.33563232421875 5695.58349609375 200.36099243164062 10242.67578125 200.4155731201172 5084.67431640625 205.32017517089844 7831.09716796875 216.240234375 4775.24658203125 223.3380584716797 4271.35205078125 226.24842834472656 5140.0712890625 252.75100708007812 4858.1748046875 259.8585510253906 6646.93017578125 271.260986328125 15294.54296875 273.6100769042969 10950.248046875 278.88238525390625 7078.78173828125 279.83612060546875 7314.14453125 283.8617248535156 13475.3544921875 299.4185791015625 5069.81494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676358 PEPMASS=325.069031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676358 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676358 SCANS=588 85.22720336914062 15595.7119140625 85.69766998291016 4423.92236328125 88.5095443725586 5187.52490234375 95.85310363769531 5982.96728515625 95.87825012207031 15871.4345703125 95.8875961303711 5713.26708984375 95.89339447021484 9777.1787109375 95.90503692626953 11154.646484375 95.9117202758789 8513.0595703125 95.93521118164062 10586.87890625 95.96670532226562 10550.734375 95.97579956054688 8078.29833984375 95.99107360839844 8086.8671875 96.03013610839844 8923.0146484375 98.66438293457031 4693.1943359375 115.45628356933594 5652.02880859375 131.2714080810547 9071.65234375 133.90347290039062 11710.1982421875 133.916748046875 9433.494140625 133.93231201171875 7219.90576171875 133.94639587402344 10825.78125 133.98165893554688 8039.48583984375 133.99688720703125 10238.0439453125 135.48403930664062 5149.912109375 137.44606018066406 5359.48876953125 141.97300720214844 5553.89501953125 151.0403594970703 14573.572265625 156.24581909179688 5573.375 166.2802276611328 6220.31005859375 166.30857849121094 7984.7265625 172.7734832763672 4960.18896484375 173.02197265625 24361.681640625 192.36143493652344 9008.580078125 198.5559844970703 9618.9375 199.32237243652344 13225.50390625 200.00668334960938 6381.59375 200.02427673339844 11611.7412109375 200.0595245361328 6852.31103515625 200.08563232421875 8891.96875 200.0980987548828 4658.29443359375 200.1459503173828 10426.375 200.17398071289062 5846.2568359375 200.1920166015625 10461.4140625 200.2750701904297 10170.603515625 200.35525512695312 7244.54638671875 202.7991943359375 5497.89453125 205.32131958007812 8236.181640625 224.2834014892578 4510.56103515625 234.25938415527344 4767.23974609375 249.98092651367188 6508.49560546875 257.46966552734375 5088.72998046875 259.8589782714844 8945.0166015625 263.3026428222656 5228.80029296875 265.7698974609375 4900.85107421875 269.7970275878906 5094.630859375 271.2610778808594 18581.046875 273.61248779296875 9389.9248046875 280.1349182128906 6659.6552734375 283.8637390136719 15935.140625 289.5599060058594 5101.41943359375 320.53631591796875 4528.02880859375 330.75506591796875 7149.896484375 330.9476318359375 6886.80615234375 334.79901123046875 4682.87841796875 334.818359375 4696.73046875 338.9804382324219 5074.7841796875 339.4069519042969 13190.7685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676362 PEPMASS=303.087311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676362 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676362 SCANS=595 72.0453109741211 10100.2578125 72.04700469970703 13593.0732421875 72.05068969726562 5460.669921875 72.05331420898438 5593.5986328125 72.05792999267578 8482.2705078125 72.0638198852539 22092.15234375 72.07432556152344 13053.12890625 72.08350372314453 15366.3974609375 72.088134765625 4406.28271484375 72.09200286865234 6356.88134765625 72.10223388671875 17727.376953125 72.10559844970703 17650.83203125 72.11579132080078 10496.265625 72.1197280883789 8872.1572265625 72.12296295166016 7835.6630859375 72.12779998779297 7265.1982421875 72.13409423828125 11938.9716796875 72.14083099365234 4801.20849609375 72.1462173461914 6715.68212890625 72.15181732177734 8937.9990234375 72.15760803222656 6165.6181640625 72.1633071899414 7409.333984375 72.17010498046875 4984.8203125 72.17796325683594 7446.76513671875 72.21074676513672 4657.44580078125 85.24090576171875 14720.6171875 85.25426483154297 6733.6171875 94.12527465820312 5085.1884765625 95.257080078125 6123.19775390625 95.9397964477539 16434.234375 95.9505615234375 6658.94091796875 95.95817565917969 9575.5576171875 95.96314239501953 4149.5654296875 95.98772430419922 7738.99658203125 95.99466705322266 15685.4296875 96.01329803466797 5039.416015625 96.02157592773438 8630.384765625 96.07169342041016 6996.17626953125 96.08207702636719 5411.2880859375 96.11173248291016 5133.94091796875 131.27197265625 7659.6416015625 133.99241638183594 13140.46484375 134.01490783691406 5366.66796875 134.03729248046875 6988.9091796875 134.05548095703125 8640.3466796875 134.07577514648438 7633.9365234375 134.0848388671875 10457.9990234375 134.11849975585938 5839.30126953125 134.13096618652344 7275.99169921875 134.15309143066406 5751.78271484375 137.43833923339844 6007.22998046875 144.57200622558594 5093.2490234375 151.04006958007812 166829.609375 159.06114196777344 5194.73193359375 160.04318237304688 4529.91015625 169.30418395996094 5391.05810546875 175.74473571777344 5579.02587890625 189.045654296875 5187.89697265625 192.36172485351562 9820.6494140625 193.41688537597656 5279.80078125 198.5594940185547 7513.171875 199.32518005371094 12222.6279296875 200.13897705078125 10952.4912109375 200.1527099609375 11186.3251953125 200.22938537597656 10755.1669921875 200.25294494628906 9920.517578125 200.30538940429688 8553.2099609375 200.32498168945312 8083.044921875 200.35667419433594 11212.1962890625 200.38583374023438 6217.17724609375 200.40692138671875 7827.5615234375 200.43434143066406 7403.08837890625 200.48988342285156 8059.89599609375 200.5045166015625 6161.79443359375 226.98001098632812 5275.18115234375 259.8428649902344 7366.1953125 271.26080322265625 14379.041015625 273.61285400390625 12815.8447265625 277.8125 4694.8330078125 279.0026550292969 7200.54296875 279.8841552734375 6231.2578125 283.8625793457031 13607.4150390625 299.591796875 5124.5966796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676364 PEPMASS=303.087311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676364 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676364 SCANS=589 72.08145141601562 11750.1162109375 72.08560180664062 11292.7646484375 72.0934829711914 9595.3681640625 72.09716796875 10213.73828125 72.10265350341797 22469.619140625 72.10853576660156 10574.384765625 72.11688232421875 18176.548828125 72.12078094482422 12458.6484375 72.13188934326172 11190.087890625 72.13520812988281 15282.0322265625 72.15206146240234 18042.57421875 72.1666259765625 5583.98193359375 72.16971588134766 9972.923828125 72.17730712890625 5075.2548828125 72.18017578125 10851.5654296875 72.1839828491211 4333.0166015625 72.1894760131836 8586.57421875 72.19464111328125 6915.775390625 72.19791412353516 6571.4619140625 79.83157348632812 4850.09765625 85.21929168701172 18342.63671875 86.92578125 4675.1552734375 91.18350219726562 4243.31591796875 92.2151870727539 4594.4267578125 95.95671844482422 6751.76953125 95.96337890625 7996.82080078125 95.9751205444336 5111.734375 95.98287200927734 8049.9013671875 95.99018859863281 17887.947265625 96.0019760131836 9641.0869140625 96.01085662841797 11958.591796875 96.03404998779297 10690.4111328125 96.0386962890625 10634.595703125 96.04631042480469 6341.51416015625 96.06548309326172 13823.1845703125 96.08786010742188 4147.3134765625 96.09265899658203 8186.3828125 96.12355041503906 7906.2529296875 96.13028717041016 6210.744140625 96.75182342529297 4322.78466796875 102.72627258300781 5897.3203125 107.0505599975586 10785.7421875 109.85801696777344 5317.94482421875 126.42646789550781 5479.18505859375 127.67806243896484 4987.9716796875 134.0588836669922 14452.4365234375 134.07894897460938 8745.8076171875 134.1011505126953 7546.5537109375 134.11026000976562 6945.130859375 134.1311798095703 7476.01318359375 134.13885498046875 9936.8330078125 134.15402221679688 5323.32177734375 134.19886779785156 6537.7109375 145.36878967285156 4810.23095703125 151.04005432128906 291109.6875 163.54864501953125 4689.41552734375 166.3028564453125 6817.45556640625 169.31793212890625 4748.044921875 184.3541259765625 5703.35595703125 192.38760375976562 5446.15185546875 198.54750061035156 7054.01171875 198.5987548828125 6443.59423828125 199.32144165039062 8719.40234375 200.23789978027344 9553.48046875 200.25393676757812 12497.4990234375 200.29324340820312 9197.1220703125 200.31825256347656 6133.74951171875 200.33619689941406 15090.4140625 200.3660430908203 7804.29150390625 200.39810180664062 11400.0576171875 200.47872924804688 9859.7958984375 200.49252319335938 6914.630859375 200.56124877929688 5570.37744140625 205.3136444091797 8969.4267578125 218.61424255371094 4314.51220703125 240.3221435546875 5918.75146484375 252.26588439941406 5045.25244140625 259.8525085449219 8922.591796875 271.25628662109375 6307.81103515625 271.2935791015625 10061.02734375 279.5791015625 5743.50146484375 279.62884521484375 5113.8115234375 279.7077331542969 5858.22021484375 280.2505187988281 4362.6337890625 280.473388671875 5299.0458984375 281.1178894042969 4704.4072265625 283.8636779785156 16417.634765625 299.0279235839844 4535.56298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676366 PEPMASS=151.040359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676366 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676366 SCANS=600 55.520015716552734 13733.9736328125 55.52618408203125 8180.861328125 55.53187561035156 29701.033203125 55.53849792480469 19473.001953125 55.54065704345703 8112.84912109375 55.54372024536133 42405.09375 55.549808502197266 13269.6083984375 55.55305480957031 27037.171875 55.55563735961914 5436.0498046875 55.55962371826172 19854.701171875 55.56278610229492 18175.875 55.56675338745117 24283.568359375 55.569854736328125 13142.953125 55.57255172729492 11035.185546875 55.57829284667969 14132.2373046875 55.58251190185547 8122.65234375 55.58775329589844 19641.623046875 55.59331130981445 13345.4326171875 55.59980010986328 22886.69921875 55.602989196777344 6854.41650390625 55.605499267578125 11756.142578125 55.61176300048828 17975.466796875 55.61506271362305 6406.951171875 55.6176872253418 9060.0146484375 55.62386703491211 12156.9658203125 55.62943649291992 6679.11474609375 55.63611602783203 9185.244140625 55.64221954345703 7215.80078125 55.647911071777344 8408.888671875 55.66579055786133 6157.884765625 67.7889633178711 4294.044921875 70.2805404663086 5935.67236328125 71.32262420654297 15985.0849609375 71.3255386352539 6585.0732421875 71.33220672607422 10782.697265625 71.34003448486328 21050.1171875 71.34503173828125 9177.9462890625 71.35279083251953 16228.7080078125 71.35704040527344 7120.9287109375 71.36319732666016 14770.1328125 71.36830139160156 8480.5537109375 71.3724594116211 17120.177734375 71.37745666503906 8452.251953125 71.38714599609375 8015.5029296875 71.38943481445312 10544.1435546875 71.3943099975586 6763.96533203125 71.40332794189453 14246.595703125 71.4078369140625 6096.580078125 71.41639709472656 5168.603515625 71.42106628417969 14037.662109375 71.43866729736328 10685.771484375 74.68872833251953 5461.62451171875 80.8442153930664 5253.62548828125 81.03489685058594 50197.58203125 84.78001403808594 6226.3984375 85.17975616455078 14200.9853515625 86.09008026123047 4853.66064453125 90.52857208251953 6372.14501953125 91.01908111572266 19653.25 93.034912109375 50825.2890625 94.9517593383789 7955.98095703125 94.97156524658203 9993.8681640625 94.97701263427734 16916.7265625 94.99309539794922 11530.1787109375 95.00840759277344 10230.021484375 95.01473236083984 22790.765625 95.02295684814453 7464.73876953125 95.03115844726562 11683.4287109375 95.05853271484375 5563.08935546875 95.06470489501953 6868.3583984375 95.07160186767578 7709.33642578125 95.0895004272461 6787.60986328125 95.09819793701172 7269.0673828125 95.15223693847656 7746.13818359375 103.92684173583984 5160.27978515625 106.04271697998047 87468.609375 107.05050659179688 958289.125 107.05877685546875 7771.302734375 108.02214813232422 27245.9921875 109.02937316894531 8431.828125 110.2405014038086 4756.68359375 120.02102661132812 9463.9169921875 121.02983093261719 126331.5390625 123.03536224365234 5415.14453125 128.04246520996094 4811.53662109375 129.8489227294922 5410.30224609375 132.64425659179688 11216.384765625 132.6697998046875 8795.29296875 132.68858337402344 12532.6708984375 132.7172088623047 5917.2451171875 132.73526000976562 6605.0888671875 132.74398803710938 7265.3740234375 132.7569580078125 6437.86083984375 132.78826904296875 6526.72265625 152.46640014648438 5994.3759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676367 PEPMASS=303.087585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676367 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676367 SCANS=601 71.28767395019531 4155.83837890625 71.30845642089844 8229.9619140625 71.31346893310547 8919.173828125 71.32124328613281 11558.814453125 71.32552337646484 19648.39453125 71.33108520507812 20298.73046875 71.33836364746094 8110.85302734375 71.34212493896484 12039.978515625 71.34690856933594 14254.3681640625 71.35286712646484 15583.837890625 71.35689544677734 17416.841796875 71.36366271972656 6017.13916015625 71.36956024169922 6320.83251953125 71.37413024902344 6520.2294921875 71.38072967529297 8989.0302734375 71.38770294189453 9836.1474609375 71.39203643798828 10622.74609375 71.3995590209961 13879.1865234375 71.40489959716797 7471.5712890625 71.40949249267578 5383.0927734375 71.41716766357422 11098.0849609375 71.43470001220703 8028.4814453125 72.90467071533203 4631.0458984375 76.27175903320312 5408.34765625 83.22396850585938 4099.54443359375 83.40653228759766 4345.01318359375 85.1678695678711 4324.8466796875 85.17302703857422 6247.1572265625 85.18093872070312 15240.0556640625 86.1398696899414 4352.68212890625 86.14307403564453 4960.50830078125 88.32745361328125 5258.99365234375 88.362548828125 5559.478515625 88.70021057128906 4132.51953125 94.93392181396484 5314.1064453125 94.95271301269531 9319.4287109375 94.96163940429688 11591.4501953125 94.9780502319336 8182.47705078125 94.98223876953125 7653.16845703125 94.98918151855469 10998.5986328125 94.99445343017578 10038.0537109375 95.0101547241211 6926.0634765625 95.02007293701172 10410.5361328125 95.03852081298828 11896.73828125 95.0479736328125 10866.576171875 95.05872344970703 5689.2275390625 95.06648254394531 6510.89404296875 95.08621215820312 4228.85302734375 95.0937728881836 6270.88427734375 107.05072021484375 9298.591796875 131.22061157226562 7485.1806640625 132.62660217285156 9366.9677734375 132.63771057128906 5760.70361328125 132.65536499023438 7466.56884765625 132.66610717773438 8894.716796875 132.7003936767578 6612.08642578125 132.71656799316406 12164.1435546875 135.68197631835938 5135.61279296875 142.4340362548828 5199.17138671875 151.04025268554688 309097.25 157.4051055908203 5587.76025390625 166.6156463623047 6525.93994140625 191.08592224121094 13692.7783203125 191.10171508789062 18546.69921875 191.11770629882812 19078.71875 191.13668823242188 13167.1845703125 192.15419006347656 5668.7568359375 192.2892608642578 11854.078125 194.37351989746094 6287.81591796875 198.10018920898438 7404.5087890625 198.11541748046875 10349.130859375 198.15087890625 16154.0146484375 198.1805877685547 6458.79052734375 198.21240234375 9616.4267578125 198.2335205078125 9848.4716796875 198.25253295898438 8724.515625 198.27703857421875 14226.24609375 198.35964965820312 11337.990234375 198.44146728515625 8716.283203125 199.57940673828125 9388.2431640625 205.69581604003906 5638.44970703125 240.19415283203125 5295.83642578125 260.3369140625 12078.1005859375 271.1568603515625 15510.8935546875 272.6399230957031 4351.1357421875 273.6171875 9106.478515625 283.863525390625 19715.97265625 284.096923828125 5206.82666015625 287.2281494140625 4766.2890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676370 PEPMASS=151.040421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676370 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676370 SCANS=593 55.54093933105469 5153.9208984375 55.550479888916016 13896.8994140625 55.55317306518555 13121.234375 55.55681228637695 12436.6787109375 55.56228256225586 28121.298828125 55.564697265625 23166.56640625 55.56910705566406 22827.703125 55.57191467285156 11510.416015625 55.57462692260742 23327.37109375 55.579776763916016 22588.60546875 55.58443832397461 17995.0 55.58940887451172 15134.67578125 55.59392166137695 31358.02734375 55.59727478027344 16664.52734375 55.60006332397461 9204.4912109375 55.60215759277344 20083.63671875 55.6070671081543 7717.16552734375 55.60945129394531 7029.92919921875 55.61489486694336 22974.056640625 55.61894607543945 18730.75 55.62176513671875 13883.283203125 55.628395080566406 8617.828125 55.630706787109375 13918.2568359375 55.6335563659668 8608.9814453125 55.6351203918457 9911.68359375 55.63753890991211 13373.11328125 55.64081573486328 9099.7939453125 55.6478271484375 9565.3701171875 55.649532318115234 13302.6015625 55.65282440185547 7789.3720703125 55.65972900390625 8567.7880859375 55.661415100097656 8606.6923828125 55.6645622253418 5475.009765625 55.673545837402344 7887.14794921875 55.683387756347656 5458.97119140625 62.78997039794922 4780.96875 67.03876495361328 4924.3896484375 71.34707641601562 5887.74169921875 71.35316467285156 7259.45751953125 71.35630798339844 7532.3046875 71.36495208740234 16974.20703125 71.37039184570312 16103.357421875 71.37476348876953 13681.7294921875 71.3812255859375 12857.2001953125 71.38707733154297 8143.42333984375 71.39330291748047 12665.8515625 71.40410614013672 21539.34375 71.41954040527344 11081.3525390625 71.42597961425781 12692.916015625 71.43770599365234 16511.787109375 71.44331359863281 12157.27734375 71.44934844970703 7572.74462890625 71.45515441894531 6760.935546875 71.4607162475586 6495.81884765625 71.4673843383789 7237.76123046875 71.48420715332031 9287.11328125 71.50613403320312 7282.91943359375 81.03502655029297 4771.98388671875 85.17626190185547 17048.572265625 85.18995666503906 8320.34375 86.11996459960938 5754.78759765625 93.03485107421875 5816.12158203125 95.00816345214844 7843.91845703125 95.01736450195312 10783.896484375 95.02307891845703 9387.15234375 95.02897644042969 7245.84765625 95.03336334228516 9241.4892578125 95.03882598876953 4540.29443359375 95.04696655273438 7232.45654296875 95.0509033203125 6436.3720703125 95.05726623535156 9718.0068359375 95.06338500976562 11928.068359375 95.07215118408203 8937.58984375 95.08799743652344 10576.8212890625 95.09747314453125 7688.44921875 95.11597442626953 7847.6015625 95.12779235839844 7513.42578125 95.14342498779297 5209.54345703125 95.15586853027344 7910.10205078125 95.18268585205078 7967.01708984375 95.18785095214844 7365.216796875 98.53717803955078 5737.75341796875 106.042724609375 5456.18115234375 107.0504379272461 122461.4765625 121.02957153320312 15808.365234375 124.52349853515625 4416.56298828125 130.24075317382812 4463.3017578125 131.22178649902344 6257.30517578125 131.2758026123047 5084.796875 132.70594787597656 10863.7958984375 132.7236785888672 6463.2236328125 132.73477172851562 5231.11328125 132.75152587890625 13328.14453125 132.78683471679688 8329.408203125 132.80398559570312 10024.4951171875 132.86866760253906 8927.892578125 153.15989685058594 5312.11767578125 155.67739868164062 4925.84326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676371 PEPMASS=303.087646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676371 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676371 SCANS=597 70.28502655029297 5133.22216796875 71.35299682617188 8181.06640625 71.358154296875 7811.3857421875 71.36529541015625 6841.23876953125 71.36967468261719 12736.048828125 71.3728256225586 16315.9501953125 71.37641906738281 16222.275390625 71.37977600097656 14321.22265625 71.3859634399414 6687.8984375 71.38883209228516 17303.3984375 71.39344787597656 18730.955078125 71.39749908447266 4973.69921875 71.40349578857422 14254.8681640625 71.41236877441406 14198.544921875 71.42364501953125 8410.203125 71.42906188964844 13353.2939453125 71.43220520019531 8371.65234375 71.44526672363281 10614.7822265625 71.45175170898438 6880.27783203125 71.45620727539062 7459.74755859375 71.46170043945312 11453.9638671875 71.47010040283203 5305.2861328125 71.474365234375 7263.64599609375 71.49740600585938 5284.5595703125 85.16543579101562 5739.17822265625 85.17863464355469 14617.142578125 86.03943634033203 5816.81982421875 86.18102264404297 4286.888671875 94.99363708496094 6685.1103515625 95.0002212524414 7904.40478515625 95.0120620727539 8824.5439453125 95.01653289794922 8737.2841796875 95.02404022216797 10832.1015625 95.04074096679688 15267.021484375 95.04827117919922 11037.8095703125 95.06604766845703 8080.3544921875 95.07745361328125 11400.1474609375 95.09456634521484 7625.31884765625 95.1015853881836 6513.85400390625 95.10993957519531 9364.9482421875 95.13710021972656 6224.94287109375 95.15370178222656 4646.748046875 95.16532135009766 5822.498046875 106.04650115966797 4740.21240234375 107.05049896240234 14877.2353515625 114.41791534423828 5367.65478515625 131.22982788085938 7536.99072265625 132.6704559326172 4961.43994140625 132.6774444580078 5228.55029296875 132.69931030273438 5859.41162109375 132.71351623535156 9987.478515625 132.72512817382812 8080.259765625 132.73770141601562 10864.998046875 132.77000427246094 9332.345703125 132.78167724609375 6785.6884765625 132.80300903320312 9229.7080078125 132.84996032714844 6945.3935546875 132.8916015625 5311.09326171875 134.33877563476562 4710.19384765625 143.5341339111328 5052.26318359375 151.0402069091797 282908.875 154.58248901367188 4684.00244140625 166.6192626953125 8042.41064453125 192.29624938964844 10365.5703125 198.2045440673828 5909.78271484375 198.22755432128906 11019.8896484375 198.25384521484375 7944.6083984375 198.28099060058594 8370.9228515625 198.3245086669922 7627.17578125 198.336669921875 9980.5234375 198.35220336914062 7367.92724609375 198.39695739746094 9226.962890625 198.4727325439453 10915.6611328125 198.52902221679688 7264.2431640625 198.56227111816406 7217.34423828125 198.690673828125 4615.94482421875 198.78684997558594 10424.1669921875 199.58294677734375 13325.4462890625 205.70310974121094 9080.8203125 239.44252014160156 5053.18994140625 250.65635681152344 4861.12841796875 250.93865966796875 4775.6240234375 255.7079315185547 5991.71435546875 260.3402404785156 12349.9970703125 271.1693115234375 13511.9072265625 273.6156921386719 7640.07666015625 277.7149353027344 4825.2646484375 280.2162780761719 7322.16015625 281.0037536621094 6053.04638671875 283.862548828125 18803.376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676374 PEPMASS=151.040298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676374 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676374 SCANS=576 53.85047912597656 5717.80908203125 55.459354400634766 6099.84765625 55.46409606933594 7066.126953125 55.46797561645508 11619.84375 55.47096252441406 12798.9169921875 55.479854583740234 22868.333984375 55.48249435424805 27794.767578125 55.485313415527344 14913.9130859375 55.49013900756836 26487.9296875 55.49301528930664 8465.4189453125 55.49848937988281 19404.951171875 55.50221252441406 22311.623046875 55.506805419921875 34941.3515625 55.51029968261719 12371.4208984375 55.51521301269531 14115.01953125 55.51870346069336 17429.078125 55.52131652832031 22938.1015625 55.5235710144043 9123.994140625 55.52701950073242 16721.162109375 55.53010559082031 14713.9677734375 55.533260345458984 10516.974609375 55.536224365234375 19477.912109375 55.5422248840332 9720.25390625 55.5482063293457 20763.24609375 55.55683517456055 7257.3193359375 55.560089111328125 19970.32421875 55.56302261352539 6411.73974609375 55.57249450683594 14004.8720703125 55.584754943847656 9674.9384765625 55.60760498046875 4563.11181640625 55.60865783691406 4609.0576171875 61.57072067260742 4856.87109375 65.49957275390625 5342.31494140625 66.98136138916016 5962.8916015625 69.13152313232422 5206.02001953125 69.31584167480469 5376.96875 71.2432632446289 6424.2119140625 71.24662017822266 5177.53466796875 71.25607299804688 10310.9619140625 71.25994110107422 17089.166015625 71.26532745361328 16719.998046875 71.2706069946289 8373.7314453125 71.27554321289062 12817.7001953125 71.28246307373047 15311.748046875 71.28841400146484 10387.2041015625 71.2955322265625 24003.234375 71.30503845214844 7812.642578125 71.30782318115234 14033.1728515625 71.31159973144531 14625.591796875 71.31578826904297 6870.27197265625 71.32426452636719 15777.1630859375 71.32847595214844 6141.29248046875 71.33750915527344 10356.935546875 71.34932708740234 9508.7919921875 71.35504913330078 13702.4599609375 71.37235260009766 7961.2158203125 71.39021301269531 6779.4970703125 76.0002670288086 5081.15771484375 79.01919555664062 9304.9951171875 80.16249084472656 4986.51611328125 80.4366683959961 4467.32861328125 81.03489685058594 91232.3046875 85.1714096069336 5698.4189453125 85.18435668945312 5984.71533203125 85.19049835205078 16076.0810546875 90.2518310546875 4934.43505859375 91.01937103271484 29822.119140625 92.74343872070312 5451.6962890625 93.03489685058594 74572.484375 94.84681701660156 5493.69287109375 94.86689758300781 6983.376953125 94.8726806640625 12359.34765625 94.89867401123047 12707.220703125 94.91070556640625 5647.09326171875 94.9205322265625 13598.6923828125 94.93671417236328 12748.078125 94.96292877197266 8946.134765625 94.97621154785156 6736.91455078125 94.98446655273438 6917.82275390625 94.99409484863281 7522.30517578125 95.00346374511719 6464.5732421875 95.01393127441406 33881.8671875 95.0301742553711 6698.837890625 106.042724609375 124297.421875 107.05054473876953 1444916.25 108.02200317382812 43305.6015625 109.03021240234375 18523.390625 120.0219497680664 9778.9775390625 121.02989959716797 185224.453125 131.23036193847656 4457.26416015625 132.49671936035156 6180.4189453125 132.50941467285156 7998.75146484375 132.54078674316406 11738.1865234375 132.56053161621094 7103.0751953125 132.57286071777344 7752.5595703125 132.60125732421875 11245.46484375 132.6510772705078 8015.81591796875 132.66612243652344 6432.232421875 137.70596313476562 5953.45263671875 141.66571044921875 5145.91796875 149.1717987060547 5141.7353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676375 PEPMASS=303.087433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_hydroxyphenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_HydroxyPhenyl_Acetic Acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676375 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676375 SCANS=578 70.73814392089844 5687.5498046875 71.25479125976562 8547.197265625 71.26091003417969 13350.927734375 71.26839447021484 10638.951171875 71.27310943603516 13969.2373046875 71.2790298461914 26502.66796875 71.28461456298828 16282.0380859375 71.29244995117188 12232.2373046875 71.29661560058594 9325.9140625 71.30088806152344 7522.7880859375 71.30441284179688 11165.0869140625 71.31359100341797 12845.826171875 71.31965637207031 6247.72412109375 71.32664489746094 17196.55078125 71.34425354003906 16169.802734375 71.36185455322266 12942.046875 71.37947082519531 7458.45556640625 80.67436981201172 6196.7890625 81.21347045898438 5141.39208984375 85.18010711669922 8591.8408203125 85.188232421875 13448.1181640625 85.19522857666016 6165.03759765625 91.21117401123047 5214.0791015625 94.85700225830078 7503.5771484375 94.86505889892578 9966.23046875 94.88304901123047 9548.6474609375 94.89327239990234 19349.423828125 94.90331268310547 9239.1337890625 94.9067611694336 10415.3984375 94.9136734008789 8114.927734375 94.92098999023438 10270.5244140625 94.92642974853516 6382.6044921875 94.93215942382812 5514.55126953125 94.94723510742188 9356.2626953125 94.96717071533203 13878.51171875 94.99391174316406 9636.0927734375 95.0206527709961 7235.50537109375 107.05049896240234 11534.3466796875 109.18656158447266 5288.6728515625 112.6246337890625 5583.8408203125 119.84005737304688 5169.3935546875 122.69357299804688 4479.53955078125 131.22157287597656 7852.19873046875 132.48133850097656 6997.0224609375 132.49139404296875 6445.0546875 132.52774047851562 14616.826171875 132.55038452148438 9509.2333984375 132.57421875 15889.89453125 132.60667419433594 7167.37841796875 132.65089416503906 12044.91796875 151.04019165039062 348316.53125 153.73001098632812 5676.2841796875 158.9694061279297 4736.66796875 166.63050842285156 5917.06494140625 166.67059326171875 5214.6162109375 173.54006958007812 6603.97119140625 175.23670959472656 4887.28125 185.02976989746094 4831.2099609375 192.28907775878906 9269.794921875 197.95594787597656 13520.064453125 197.97264099121094 9528.9404296875 197.9967041015625 9091.873046875 198.03775024414062 13711.921875 198.0999298095703 8532.0869140625 198.13973999023438 4789.7080078125 198.1793212890625 11572.5732421875 198.2225341796875 7358.75732421875 198.78895568847656 7489.2724609375 199.5800018310547 11187.958984375 203.84742736816406 4567.07275390625 205.71812438964844 7302.94775390625 214.24649047851562 8831.671875 216.7129364013672 4265.1875 216.71986389160156 4020.180908203125 224.07289123535156 5017.27734375 245.72146606445312 4947.1005859375 260.3653869628906 10848.73828125 271.156982421875 14260.361328125 273.6128845214844 7180.62158203125 279.4814758300781 5696.322265625 280.5160217285156 5448.234375 280.6128234863281 5268.40185546875 281.4951477050781 4904.3095703125 283.8631286621094 15746.51953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676378 PEPMASS=192.06636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676378 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676378 SCANS=935 50.548980712890625 73669.3671875 53.30898666381836 126063.515625 53.31178665161133 118824.34375 53.31500244140625 85054.0625 53.320411682128906 282672.28125 53.32341003417969 397653.96875 53.32643508911133 262610.625 53.3287353515625 235607.515625 53.33102798461914 408302.21875 53.334896087646484 325310.9375 53.338043212890625 346584.25 53.34196090698242 311861.09375 53.347469329833984 492629.71875 53.35017395019531 384288.78125 53.35376739501953 249336.75 53.35672378540039 181102.4375 53.35980224609375 316827.09375 53.3623161315918 278204.65625 53.3648796081543 301908.53125 53.36876678466797 248956.640625 53.37150955200195 210470.765625 53.375755310058594 154424.40625 53.37986755371094 348247.375 53.3849983215332 123544.1328125 53.38729476928711 209115.0625 53.391815185546875 283134.78125 53.39651870727539 54131.3359375 53.398414611816406 133104.21875 53.40088653564453 148663.015625 53.40333557128906 268862.84375 53.405731201171875 114213.0234375 53.411827087402344 126506.203125 53.41469955444336 190647.890625 53.41743469238281 144601.125 53.42622375488281 206729.796875 53.428558349609375 183250.390625 53.43462371826172 76544.1015625 53.437408447265625 101810.6328125 53.43959426879883 87154.28125 53.449073791503906 77584.328125 53.4735221862793 59391.7421875 62.48535919189453 68240.796875 63.093727111816406 78588.0703125 63.25989532470703 68723.0703125 63.92616653442383 64819.921875 64.1412582397461 69381.9453125 64.15503692626953 76201.2890625 64.16928100585938 66073.4921875 68.4852294921875 104042.1953125 68.48887634277344 158747.4375 68.49189758300781 88792.7734375 68.4958724975586 185049.078125 68.50041961669922 232057.984375 68.5055923461914 257105.75 68.50855255126953 172222.265625 68.51190185546875 127909.0390625 68.51473999023438 114723.7734375 68.52046966552734 264021.71875 68.52555084228516 130426.9375 68.53022766113281 191143.21875 68.53753662109375 207327.359375 68.54500579833984 108402.96875 68.55045318603516 175299.546875 68.55510711669922 142570.84375 68.56156921386719 131667.75 68.56763458251953 174168.96875 68.57109832763672 103406.8046875 68.57450866699219 134401.265625 68.58490753173828 177430.90625 68.59747314453125 98023.7578125 68.60115051269531 143308.828125 68.60985565185547 87792.5 68.61761474609375 105131.265625 68.7042465209961 61748.6796875 70.7753677368164 69105.3671875 72.83182525634766 67898.0703125 73.83875274658203 76525.546875 74.71965789794922 77687.09375 79.4261245727539 62394.6953125 81.57011413574219 61176.84765625 85.3891830444336 237302.546875 87.55648803710938 74006.15625 91.05546569824219 1607092.625 91.16682434082031 67975.9296875 91.17406463623047 75435.7890625 91.17749786376953 97416.078125 91.1985092163086 199729.3125 91.2035903930664 186395.71875 91.21338653564453 156185.484375 91.22417449951172 155900.734375 91.23147583007812 114577.0234375 91.23755645751953 122154.875 91.25445556640625 199211.765625 91.26780700683594 79092.671875 91.27623748779297 150577.171875 91.29975891113281 137196.921875 91.3047103881836 71456.3046875 91.32437896728516 158071.203125 91.335205078125 87154.7109375 91.34043884277344 83735.09375 91.37496948242188 88490.515625 91.4117431640625 78553.0390625 116.05036163330078 117770.859375 127.11418151855469 72352.71875 127.37110137939453 166307.234375 127.38118743896484 175849.640625 127.39889526367188 105087.1796875 127.41073608398438 152723.875 127.42387390136719 71607.78125 127.45610046386719 201287.96875 127.49085998535156 86811.0703125 127.50379943847656 124563.1484375 127.5299072265625 101002.0078125 144.79518127441406 80154.1328125 146.06121826171875 246004.875 147.94818115234375 110963.5078125 147.95333862304688 97794.578125 147.95855712890625 90541.359375 147.96473693847656 152222.515625 147.97579956054688 186248.796875 147.98638916015625 166807.015625 147.99110412597656 141699.796875 147.997314453125 205559.328125 148.00173950195312 151450.03125 148.00770568847656 171006.65625 148.01344299316406 225545.015625 148.01821899414062 194789.515625 148.02450561523438 317642.40625 148.0293731689453 257974.984375 148.03504943847656 323839.3125 148.04066467285156 361988.34375 148.04571533203125 343613.0625 148.05165100097656 478300.0625 148.07666015625 71759936.0 148.0958709716797 425224.3125 148.10585021972656 415590.15625 148.1109619140625 334602.9375 148.1167449951172 336787.34375 148.1219940185547 290871.5625 148.12718200683594 233296.609375 148.1330108642578 235027.046875 148.1385955810547 229490.125 148.14341735839844 175566.875 148.14968872070312 208330.390625 148.15394592285156 145097.71875 148.16055297851562 202092.453125 148.1652069091797 136241.390625 148.17147827148438 152391.796875 148.17529296875 103292.015625 148.18246459960938 148949.171875 148.2041015625 109282.6796875 148.20896911621094 82802.8046875 174.05587768554688 555154.5 180.5985107421875 65722.8046875 190.24557495117188 87006.328125 190.26202392578125 201327.90625 190.29684448242188 112629.4375 190.3041229248047 113093.75 190.3209686279297 144212.640625 190.35565185546875 78864.4375 190.37643432617188 104742.546875 190.3971710205078 200197.0625 190.42755126953125 73713.171875 190.47593688964844 73962.4375 190.4898681640625 81715.1484375 190.53724670410156 120859.1328125 190.57427978515625 102751.5546875 190.639892578125 73652.625 191.97726440429688 120030.296875 200.5357666015625 183445.78125 200.87962341308594 66010.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676379 PEPMASS=385.139954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676379 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676379 SCANS=936 120.65064239501953 3703.216796875 127.36644744873047 5708.44482421875 127.3870849609375 7237.8017578125 127.39592742919922 7927.65771484375 127.40574645996094 6345.1416015625 127.41252899169922 6489.5576171875 127.42290496826172 5545.53564453125 127.43247985839844 4324.41015625 127.44776916503906 7982.42236328125 127.46624755859375 6645.26513671875 127.48262023925781 4874.05126953125 127.50980377197266 4087.458740234375 127.53570556640625 7679.0498046875 127.54371643066406 5453.0576171875 148.07669067382812 219479.484375 149.0797882080078 9157.9365234375 161.48373413085938 4101.2841796875 190.27224731445312 7058.43408203125 190.28469848632812 7712.6064453125 190.32058715820312 12460.490234375 190.3617401123047 10355.25 190.42103576660156 7211.02099609375 190.4461212158203 9313.998046875 190.469482421875 10006.4833984375 190.4977569580078 6877.921875 190.5061492919922 5788.56494140625 190.53099060058594 4355.39697265625 190.54434204101562 7620.31298828125 190.62277221679688 5475.7392578125 191.2982635498047 6900.14990234375 191.82196044921875 6361.73046875 191.82949829101562 14384.150390625 191.83705139160156 4516.1806640625 191.84512329101562 12872.8564453125 191.8542022705078 8239.34765625 191.8612060546875 14297.8095703125 191.8863067626953 9140.025390625 191.8934783935547 13956.474609375 191.90158081054688 16737.79296875 191.91014099121094 10541.3994140625 191.91766357421875 18958.208984375 191.93431091308594 13578.91015625 191.94183349609375 26156.71484375 191.95005798339844 13301.8271484375 191.95773315429688 25036.013671875 191.96620178222656 19479.919921875 191.9739227294922 26225.5390625 191.98243713378906 25522.642578125 191.99002075195312 34213.625 191.99827575683594 28488.9296875 192.00619506835938 39100.0703125 192.0142059326172 39768.94140625 192.02256774902344 38705.96484375 192.0302276611328 56115.0078125 192.03857421875 35163.375 192.06629943847656 7024328.5 192.09474182128906 50255.296875 192.10279846191406 39379.15625 192.1107177734375 52682.37890625 192.1187744140625 39493.5546875 192.12692260742188 34039.46875 192.13494873046875 35161.8671875 192.1430206298828 28688.138671875 192.1510009765625 27252.103515625 192.1754608154297 18714.154296875 192.1831817626953 24101.755859375 192.19146728515625 14390.4853515625 192.19918823242188 20020.056640625 192.83853149414062 6766.09814453125 193.06973266601562 232655.0 193.2032928466797 4829.4345703125 193.20823669433594 3943.51318359375 199.6331329345703 5480.91796875 200.53536987304688 10972.0146484375 220.78968811035156 3923.3798828125 235.0891571044922 4170.529296875 261.36492919921875 6085.05615234375 270.63885498046875 5163.8056640625 274.9653015136719 4253.00244140625 280.6763610839844 4246.81689453125 283.8629455566406 21166.07421875 314.50323486328125 5081.26025390625 314.6620178222656 6177.2197265625 314.79296875 4424.03173828125 314.84490966796875 4112.59619140625 341.3777770996094 8695.3955078125 341.5754699707031 25853.7109375 341.6252136230469 4824.26220703125 353.4837951660156 9455.0380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676380 PEPMASS=407.122253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676380 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676380 SCANS=943 103.91128540039062 3834.714111328125 127.3693618774414 9083.7392578125 127.37920379638672 9851.26953125 127.41057586669922 11397.271484375 127.42382049560547 3456.7177734375 127.44245147705078 7986.2734375 127.46184539794922 9087.62109375 127.57780456542969 4418.73779296875 127.6209487915039 3863.533935546875 148.0767059326172 104565.2109375 157.1682891845703 5237.78662109375 168.91946411132812 4831.4296875 173.27833557128906 5988.90185546875 190.2449493408203 4474.07080078125 190.26292419433594 11741.1318359375 190.2788848876953 7552.40869140625 190.3027801513672 11678.1171875 190.32156372070312 5025.5576171875 190.3376922607422 6281.51123046875 190.3613739013672 9251.05078125 190.3783416748047 9913.3779296875 190.4174346923828 11332.28515625 190.4519500732422 7998.0791015625 190.49501037597656 8656.8779296875 190.52838134765625 7093.88427734375 190.5511016845703 3702.430908203125 190.57798767089844 5970.97216796875 190.60275268554688 4439.27978515625 191.99813842773438 11099.345703125 192.00503540039062 5023.990234375 192.06631469726562 1467326.5 199.53298950195312 3530.575439453125 199.6303253173828 5310.5068359375 200.53729248046875 9016.154296875 206.50900268554688 5681.2412109375 214.04843139648438 13112.724609375 228.85931396484375 4989.7255859375 261.3644714355469 6524.82470703125 270.74810791015625 13730.6796875 283.7665100097656 4988.40625 283.8624267578125 21690.43359375 314.50146484375 4429.18017578125 314.62286376953125 4495.9501953125 338.6492004394531 4113.712890625 341.3740234375 7274.9619140625 341.49798583984375 6590.74462890625 341.5564880371094 28378.603515625 353.62939453125 15211.7734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676381 PEPMASS=192.066223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676381 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676381 SCANS=891 53.46888732910156 4519.78369140625 53.471519470214844 5047.67236328125 53.477333068847656 8144.23681640625 53.479896545410156 11272.90625 53.483123779296875 9763.283203125 53.485450744628906 4958.79052734375 53.48862838745117 12508.5830078125 53.49116897583008 24185.5 53.494720458984375 23164.103515625 53.501625061035156 30790.416015625 53.50712966918945 23958.193359375 53.51260757446289 20992.5625 53.515926361083984 31319.060546875 53.519039154052734 10983.6484375 53.52280044555664 15623.8037109375 53.52553176879883 18004.53515625 53.52793884277344 19799.478515625 53.53115463256836 8794.2109375 53.533145904541016 8358.63671875 53.53827667236328 14334.87890625 53.5439338684082 7387.8564453125 53.545860290527344 7815.7451171875 53.55073165893555 18745.7734375 53.55710983276367 9208.0458984375 53.55939865112305 7501.556640625 53.56224060058594 20457.466796875 53.56830978393555 7872.65185546875 53.57063674926758 7599.81884765625 53.573699951171875 16162.3447265625 53.58510208129883 11155.3330078125 53.59646987915039 9974.208984375 53.60247802734375 5877.2490234375 53.60771179199219 7013.54150390625 53.61017608642578 3285.80810546875 53.61925506591797 3609.696044921875 57.543243408203125 4364.31298828125 57.87283706665039 5877.267578125 60.99075698852539 3445.3662109375 65.33275604248047 4965.90478515625 68.70067596435547 8179.61376953125 68.70565795898438 10763.7021484375 68.70873260498047 10809.37109375 68.7162857055664 16158.9033203125 68.72428894042969 13248.0341796875 68.73255157470703 17003.1640625 68.73722839355469 13441.53515625 68.74311065673828 5507.60546875 68.74665069580078 8664.630859375 68.75112915039062 11821.7783203125 68.75387573242188 8366.1181640625 68.758056640625 4532.00439453125 68.77017211914062 9687.5927734375 68.77368927001953 7414.19970703125 68.78829193115234 11918.5625 68.79987335205078 6031.6015625 68.8045425415039 9334.0771484375 68.82080841064453 8128.60986328125 68.83782958984375 6658.91357421875 79.21837615966797 3713.408935546875 82.70318603515625 4219.80419921875 84.04762268066406 3704.39013671875 84.87803649902344 3647.3427734375 84.93766784667969 3691.00341796875 85.31643676757812 3734.62939453125 85.38182067871094 6190.06884765625 85.38812255859375 12766.61328125 85.39350128173828 5835.18017578125 85.40166473388672 6630.46630859375 91.4687271118164 7119.52587890625 91.4798812866211 8339.982421875 91.49484252929688 11601.0458984375 91.50538635253906 12369.138671875 91.51225280761719 6641.78955078125 91.5219497680664 8221.298828125 91.52565002441406 5916.8720703125 91.53359985351562 5920.14013671875 91.5694808959961 8613.3623046875 91.5886459350586 6089.8115234375 91.59270477294922 6214.6025390625 91.64775848388672 4840.453125 110.62931823730469 4005.78125 110.8286361694336 3712.686279296875 122.09967041015625 3763.78125 127.76451110839844 5849.05126953125 127.77928161621094 11335.990234375 127.78917694091797 11084.794921875 127.80048370361328 7847.1767578125 127.82733154296875 5969.279296875 127.86114501953125 6685.5537109375 127.87570190429688 4537.8134765625 127.90141296386719 6234.990234375 127.92718505859375 7096.61376953125 127.9437255859375 5025.1259765625 148.07647705078125 36709.33203125 148.71282958984375 4103.39111328125 149.07989501953125 320729.3125 161.62217712402344 3478.841064453125 169.853515625 5364.17236328125 190.86178588867188 9309.7431640625 190.8784942626953 10123.509765625 190.90866088867188 5288.0224609375 190.94747924804688 10171.294921875 191.0083465576172 11377.375 191.03492736816406 9906.95703125 191.08523559570312 7163.58984375 191.13270568847656 5518.53125 191.16197204589844 5927.365234375 191.96124267578125 4594.57080078125 199.6275177001953 8211.064453125 200.52345275878906 8785.7109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676382 PEPMASS=385.140137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676382 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676382 SCANS=895 97.79912567138672 4202.14404296875 100.47749328613281 3940.33203125 107.46830749511719 3826.9775390625 117.15907287597656 4116.38818359375 127.74263763427734 3901.36083984375 127.75211334228516 4503.59814453125 127.76309967041016 7101.767578125 127.77328491210938 9423.8212890625 127.78507995605469 8194.091796875 127.79512023925781 8784.19140625 127.804931640625 4249.416015625 127.81130981445312 9191.9453125 127.82701110839844 6543.2802734375 127.83747863769531 7850.91650390625 127.84835815429688 4571.69921875 127.86090087890625 5178.64892578125 127.9019546508789 8554.4560546875 127.94415283203125 5394.1376953125 141.3475341796875 5683.546875 148.0767059326172 202583.109375 148.7871856689453 4146.54638671875 152.06246948242188 3788.177734375 190.85397338867188 10161.9140625 190.87232971191406 8820.767578125 190.89414978027344 7856.3310546875 190.90977478027344 3703.68994140625 190.92088317871094 7734.0166015625 190.93898010253906 6947.263671875 190.9481964111328 8251.1298828125 190.96827697753906 6173.2373046875 191.0059356689453 9943.4013671875 191.0455322265625 7028.23876953125 191.0517120361328 6949.47998046875 191.07736206054688 7284.0322265625 191.09078979492188 9261.70703125 191.1085968017578 5346.46826171875 191.14939880371094 3771.03369140625 191.24293518066406 5464.12841796875 191.29969787597656 9362.111328125 191.9502410888672 14829.328125 191.95791625976562 23672.619140625 191.96578979492188 17830.681640625 191.9742889404297 19101.265625 191.98199462890625 23241.376953125 191.99020385742188 25489.154296875 191.9980926513672 29316.044921875 192.00637817382812 29082.06640625 192.0141143798828 35189.40234375 192.0224151611328 35303.2890625 192.03042602539062 40058.66796875 192.03823852539062 37017.9375 192.0662841796875 5945353.0 192.09445190429688 31323.599609375 192.102783203125 38288.765625 192.11073303222656 40833.7109375 192.1269989013672 29302.056640625 192.1348419189453 31160.54296875 192.14329528808594 21119.052734375 192.15101623535156 26091.849609375 192.15890502929688 21769.330078125 192.1754608154297 15864.931640625 192.18307495117188 18183.005859375 193.07061767578125 12136.4306640625 199.6265411376953 6268.89453125 200.5218963623047 12360.748046875 213.87762451171875 5894.55712890625 239.7001495361328 4040.564697265625 261.35009765625 9839.802734375 270.6933898925781 9242.8564453125 273.6143798828125 6085.28466796875 283.8640441894531 17329.65625 287.00408935546875 3946.27099609375 287.1991882324219 4321.8818359375 315.4808654785156 5969.033203125 315.58892822265625 4779.92236328125 315.647216796875 4796.7451171875 315.7446594238281 4950.998046875 315.7812805175781 4233.60400390625 341.35546875 12590.6376953125 341.45947265625 5146.6142578125 341.5785217285156 26536.68359375 353.55682373046875 14411.73828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676383 PEPMASS=407.122406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676383 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676383 SCANS=901 106.71324920654297 3651.07666015625 110.23116302490234 3551.674072265625 112.09505462646484 4519.47314453125 120.31526947021484 4152.60595703125 121.4299087524414 3925.139404296875 127.7863998413086 6175.49853515625 127.79690551757812 9632.162109375 127.8140640258789 6042.2490234375 127.82754516601562 7113.33544921875 127.83963775634766 9456.4873046875 127.87229919433594 7840.123046875 127.9119644165039 9189.6884765625 127.9170150756836 7587.12939453125 129.64971923828125 3914.896240234375 143.1886444091797 4144.0087890625 148.07666015625 120371.6171875 153.00155639648438 4123.27099609375 165.8981475830078 3652.680908203125 173.25588989257812 5841.2392578125 190.8890838623047 12474.2255859375 190.9281005859375 8220.48828125 190.9666748046875 9525.8056640625 191.02268981933594 7344.5537109375 191.03607177734375 7341.17626953125 191.0454559326172 7380.2890625 191.0808563232422 6605.29052734375 191.1002655029297 7595.005859375 191.1192626953125 3991.953857421875 191.96749877929688 7885.0419921875 191.97396850585938 8090.599609375 191.9810333251953 9413.4296875 192.03883361816406 8806.326171875 192.0475311279297 8054.736328125 192.0662841796875 1706346.375 192.0859832763672 4719.4736328125 194.5193634033203 3953.993896484375 199.6243133544922 6690.64404296875 200.52297973632812 9141.3876953125 206.02264404296875 4836.72509765625 206.16282653808594 3466.513916015625 207.91712951660156 3867.965576171875 208.0205535888672 4075.158203125 213.89364624023438 5452.8291015625 214.04827880859375 11333.3291015625 221.10853576660156 4385.3642578125 261.3311462402344 5303.10009765625 270.7112121582031 7831.97509765625 283.862548828125 18418.408203125 315.5072021484375 4581.99853515625 315.5401916503906 4204.068359375 315.5913391113281 4738.4931640625 315.6199035644531 3522.48828125 315.6748352050781 5920.71826171875 315.8268127441406 3443.81640625 341.1262512207031 4068.678955078125 341.328369140625 5963.3564453125 341.55487060546875 22765.87890625 341.6142883300781 6826.65771484375 341.6703796386719 4496.00830078125 353.58721923828125 11299.166015625 384.37347412109375 5569.90478515625 410.0699462890625 4606.80224609375 412.3143005371094 3807.796630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676384 PEPMASS=192.066483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676384 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676384 SCANS=900 53.435298919677734 113619.765625 53.44489288330078 197495.484375 53.44661331176758 225108.203125 53.44969177246094 173549.921875 53.45809555053711 500637.65625 53.46152114868164 377175.0625 53.46480178833008 175116.609375 53.46664810180664 251152.5625 53.469425201416016 247834.640625 53.473445892333984 390643.75 53.47641372680664 284375.28125 53.47976303100586 373492.34375 53.4842529296875 104178.0625 53.48735809326172 449567.1875 53.49575424194336 250012.328125 53.50038528442383 385414.78125 53.50294876098633 387890.59375 53.50706100463867 106897.96875 53.51163101196289 305356.65625 53.51482009887695 205897.15625 53.520057678222656 152284.65625 53.524009704589844 309749.21875 53.52726745605469 83324.5625 53.53129577636719 149611.25 53.53557205200195 337042.09375 53.542762756347656 119601.4375 53.54679489135742 287382.125 53.558475494384766 235485.5 53.57009506225586 159430.328125 53.57637023925781 86053.78125 53.581302642822266 116303.0546875 53.59296417236328 100558.234375 59.95991516113281 58541.10546875 64.22489929199219 70743.1484375 64.32637023925781 76223.234375 65.33055114746094 71495.8984375 66.0560302734375 64466.546875 67.47289276123047 70425.3046875 68.6551284790039 89328.8984375 68.65788269042969 125323.9609375 68.66109466552734 225079.75 68.66600036621094 95454.8046875 68.67377471923828 207971.296875 68.67716979980469 275395.5625 68.68312072753906 240285.0625 68.68848419189453 122008.1640625 68.69174194335938 159697.8125 68.69926452636719 242918.59375 68.71006774902344 229829.828125 68.713623046875 82093.40625 68.71712493896484 169388.5 68.71976470947266 196558.375 68.72431945800781 163232.21875 68.73534393310547 100827.5703125 68.74068450927734 99483.875 68.74638366699219 63047.4765625 68.75474548339844 121490.640625 68.76126098632812 80292.359375 68.77088928222656 197957.453125 68.78704833984375 115681.0546875 70.49052429199219 78547.3515625 70.96563720703125 119663.5546875 74.3822021484375 72103.4375 78.25306701660156 63005.33984375 82.62796020507812 66921.3359375 85.38025665283203 246908.421875 91.05553436279297 2318591.5 91.40367889404297 159979.546875 91.42781066894531 233703.234375 91.43133544921875 226371.15625 91.45051574707031 150229.34375 91.45835876464844 134740.703125 91.4719009399414 88512.6875 91.4771728515625 136719.015625 91.4861068725586 88272.3515625 91.48973083496094 86568.6484375 91.50151062011719 94885.546875 91.51303100585938 87978.03125 91.5245132446289 95115.3203125 91.53141784667969 95727.765625 91.53820037841797 83306.3828125 91.54269409179688 73462.25 91.550048828125 100069.5859375 91.56842803955078 104896.7265625 91.58395385742188 79499.0078125 92.63687133789062 71190.34375 97.3443374633789 74678.421875 100.81016540527344 74824.8671875 112.19176483154297 68179.640625 116.05046081542969 225021.84375 121.24950408935547 76051.6640625 127.69207000732422 213248.140625 127.70608520507812 79622.890625 127.71945190429688 117058.2890625 127.73265838623047 172509.453125 127.75215148925781 82240.2734375 127.7660903930664 138035.296875 127.77659606933594 112714.7734375 127.79586029052734 102898.375 127.81293487548828 90557.6015625 127.83951568603516 84632.2890625 127.86478424072266 94355.6171875 146.0613250732422 448126.09375 147.8667755126953 112523.2109375 147.87754821777344 107339.78125 147.88327026367188 88162.9921875 147.8938446044922 106058.6796875 147.8994598388672 100945.0 147.91590881347656 162665.34375 147.9265594482422 133442.046875 147.9309539794922 106547.7734375 147.93740844726562 154809.0 147.94175720214844 117431.828125 147.94862365722656 219625.234375 147.95877075195312 163527.59375 147.96450805664062 195556.5625 147.96945190429688 163710.3125 147.97463989257812 163513.140625 147.98114013671875 261088.34375 147.99179077148438 247550.125 147.9967803955078 227532.8125 148.00244140625 261588.96875 148.00784301757812 274857.59375 148.01316833496094 303490.71875 148.0191650390625 389380.28125 148.0230712890625 311777.21875 148.02964782714844 399266.96875 148.0352325439453 491347.375 148.040771484375 524518.625 148.04562377929688 498220.71875 148.05116271972656 555264.25 148.0570526123047 674351.1875 148.07675170898438 106609336.0 148.0943145751953 339127.34375 148.10067749023438 680397.3125 148.1055908203125 570151.9375 148.11093139648438 496407.3125 148.11651611328125 454831.8125 148.12196350097656 411530.15625 148.1277618408203 434702.96875 148.13206481933594 314154.46875 148.1382293701172 295728.34375 148.14404296875 311017.0625 148.1492156982422 266829.84375 148.1547393798828 246917.8125 148.1603546142578 249171.03125 148.16526794433594 199175.546875 148.17108154296875 194890.03125 148.17657470703125 186705.828125 148.18206787109375 191147.375 148.18789672851562 194213.65625 148.19908142089844 207179.40625 148.2098388671875 203728.5625 148.2205352783203 150802.125 148.22560119628906 123766.6796875 148.2313690185547 120656.9296875 148.2354278564453 95887.7421875 148.24176025390625 94013.84375 148.25341796875 133583.28125 148.25796508789062 91564.6328125 148.2639923095703 94912.34375 148.26817321777344 73671.453125 148.28591918945312 77490.5 148.29058837890625 74900.15625 148.32435607910156 98849.078125 148.3280792236328 60689.96875 148.60000610351562 138686.828125 148.60702514648438 68904.7578125 157.0951690673828 77465.3671875 157.14498901367188 87831.828125 162.05511474609375 81932.3515625 167.082275390625 87923.0078125 167.2622833251953 83807.1328125 174.05616760253906 791343.875 178.30494689941406 79602.625 190.73594665527344 161144.4375 190.7658233642578 70353.5546875 190.78912353515625 80980.796875 190.81712341308594 180765.59375 190.85101318359375 102047.3046875 190.90859985351562 116634.59375 190.94508361816406 129630.2109375 190.98204040527344 139743.03125 190.98817443847656 141458.828125 191.065673828125 91269.1484375 192.06234741210938 125126.515625 194.1361541748047 81398.515625 200.50648498535156 161439.0 END IONS BEGIN IONS TITLE=CCMSLIB00006676385 PEPMASS=385.140381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676385 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676385 SCANS=901 102.37032318115234 4247.53857421875 107.10401153564453 3719.06591796875 116.75784301757812 3855.105224609375 122.66907501220703 4388.77099609375 124.28160858154297 3223.419921875 127.63803100585938 4819.1904296875 127.66801452636719 9911.044921875 127.67787170410156 8824.84375 127.69303131103516 6163.01025390625 127.70675659179688 6063.83740234375 127.72061920166016 5615.96875 127.72724151611328 6911.81787109375 127.7335433959961 4749.57763671875 127.75548553466797 6479.26220703125 127.79689025878906 6749.76171875 129.9144744873047 4129.77001953125 132.9090118408203 3505.474853515625 135.42724609375 4046.482177734375 137.1534881591797 3769.278564453125 139.23817443847656 4654.330078125 148.07672119140625 198627.859375 149.0803985595703 7432.73193359375 167.36155700683594 3447.063720703125 190.69436645507812 8798.138671875 190.71383666992188 14163.4521484375 190.78343200683594 10864.4892578125 190.7947235107422 9085.71484375 190.8087158203125 5688.92626953125 190.85211181640625 9164.1796875 190.8697052001953 9264.0908203125 190.92507934570312 10029.4140625 190.93707275390625 7094.0 190.9976348876953 5873.15234375 191.01095581054688 7895.619140625 191.93402099609375 16773.107421875 191.9418487548828 22957.826171875 191.9661407470703 19304.806640625 191.9740753173828 25740.529296875 191.9820098876953 29768.033203125 191.9902801513672 26024.3125 191.99810791015625 36168.68359375 192.0142822265625 42633.59375 192.02267456054688 46600.58984375 192.03021240234375 42310.5078125 192.03846740722656 55656.85546875 192.04624938964844 36540.37109375 192.06637573242188 7038804.0 192.09478759765625 29468.2265625 192.10264587402344 53114.9609375 192.11065673828125 46421.171875 192.11878967285156 39990.53125 192.6927032470703 3639.0185546875 192.69911193847656 5199.7666015625 193.0698699951172 237350.78125 197.29644775390625 3836.79736328125 200.5041046142578 8374.56640625 203.3010711669922 4036.50537109375 205.40335083007812 3627.71142578125 261.3353576660156 6617.15771484375 270.6355895996094 7432.10546875 273.61199951171875 5692.93310546875 283.8639221191406 20545.515625 315.2171630859375 7116.94482421875 315.3787841796875 8367.2705078125 315.4906311035156 7751.8388671875 341.3395080566406 12731.6611328125 341.3999938964844 5753.53759765625 341.5032043457031 16451.751953125 341.5411071777344 21382.66796875 348.3102111816406 3834.45751953125 353.46893310546875 12542.0029296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676386 PEPMASS=407.122528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676386 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676386 SCANS=904 127.6604995727539 5121.5009765625 127.67231750488281 5094.1953125 127.69115447998047 6759.68017578125 127.69947814941406 10252.845703125 127.71289825439453 5305.75439453125 127.7219009399414 5001.98583984375 127.72469329833984 4999.76953125 127.76329803466797 5092.5908203125 127.7747573852539 6403.7392578125 127.78910064697266 8284.2724609375 127.82347869873047 4668.81201171875 127.83477783203125 4614.90380859375 127.865234375 5997.642578125 127.94068145751953 3522.445556640625 138.60008239746094 3785.478271484375 148.07667541503906 122215.625 157.11756896972656 6860.26416015625 164.71861267089844 3724.00830078125 172.70712280273438 4519.95849609375 181.878173828125 4563.62548828125 186.58718872070312 4117.203125 190.74717712402344 12577.513671875 190.8289337158203 5041.62646484375 190.85948181152344 7076.2158203125 190.87380981445312 5528.65771484375 190.89260864257812 7059.56689453125 190.9077911376953 4494.0537109375 190.9456024169922 9056.35546875 190.9550323486328 8714.0302734375 190.995849609375 5477.86083984375 191.02903747558594 4898.36328125 191.08253479003906 4615.806640625 191.15432739257812 3635.943603515625 191.40481567382812 4578.45947265625 192.06631469726562 1739985.375 200.5055389404297 8994.8349609375 214.04876708984375 11412.732421875 226.2244415283203 3947.47265625 261.3451843261719 5122.0048828125 261.3684387207031 4321.68896484375 270.6598205566406 9439.03515625 281.7313232421875 4505.58154296875 283.6650085449219 4521.0400390625 283.8620300292969 21849.3046875 295.1882629394531 4071.626953125 315.27880859375 6129.1689453125 315.43353271484375 5159.490234375 315.5903015136719 4568.8359375 315.6406555175781 6160.73681640625 341.3494567871094 5999.931640625 341.4188537597656 6094.1650390625 341.4503479003906 6561.70263671875 341.4944152832031 5348.01171875 341.5328369140625 25487.689453125 341.5809326171875 6269.55712890625 341.632080078125 5485.771484375 353.5158386230469 14004.0107421875 370.85723876953125 4485.0625 379.20574951171875 4832.74365234375 409.9950866699219 4560.8994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676387 PEPMASS=192.066742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676387 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676387 SCANS=942 54.30120849609375 107499.7109375 54.30296325683594 93216.6640625 54.306663513183594 135803.515625 54.31085205078125 279152.0625 54.312557220458984 326862.25 54.31808090209961 189338.46875 54.322444915771484 339922.65625 54.324073791503906 440436.90625 54.32756805419922 147629.5 54.33122634887695 315713.0 54.33386993408203 142642.125 54.33818817138672 350612.28125 54.34104919433594 205720.34375 54.342647552490234 154296.703125 54.346343994140625 186831.828125 54.348960876464844 221704.90625 54.35126495361328 338531.0 54.35375213623047 261441.625 54.359622955322266 218386.375 54.364376068115234 167770.125 54.366477966308594 283941.75 54.37199020385742 214385.3125 54.3751335144043 124912.203125 54.37797927856445 172888.234375 54.386260986328125 108912.5390625 54.3890495300293 151130.46875 54.391963958740234 245373.203125 54.397315979003906 112326.234375 54.40047073364258 102189.109375 54.403743743896484 192146.5625 54.41560745239258 214045.125 54.42047882080078 104596.9453125 54.427001953125 115035.5859375 54.42898941040039 81879.609375 54.439388275146484 96738.5234375 59.17738342285156 80891.140625 63.03812789916992 51501.921875 69.75525665283203 120960.203125 69.75863647460938 129428.90625 69.76505279541016 69976.96875 69.77217864990234 281534.9375 69.78228759765625 201023.484375 69.78580474853516 159903.28125 69.78924560546875 147604.015625 69.79375457763672 139993.765625 69.80423736572266 166377.578125 69.80835723876953 202389.1875 69.81633758544922 272477.75 69.82225799560547 112686.234375 69.82496643066406 127490.5546875 69.83366394042969 139678.09375 69.83920288085938 93868.5625 69.8417739868164 104657.1015625 69.84603118896484 87600.9921875 69.85296630859375 112796.90625 69.86520385742188 88275.515625 69.87100982666016 150489.296875 69.88748931884766 116335.6015625 69.92129516601562 74963.59375 83.97183990478516 69733.671875 85.31097412109375 111625.828125 85.324462890625 225840.546875 85.35060119628906 50710.28125 91.05559539794922 2165309.5 92.85818481445312 57862.91015625 92.86639404296875 105041.9765625 92.87281799316406 55818.54296875 92.88835144042969 220121.515625 92.90462493896484 129138.5234375 92.91399383544922 96230.453125 92.9320068359375 109690.4609375 92.94551086425781 186729.421875 92.95293426513672 96941.7890625 92.96102142333984 90464.390625 92.97318267822266 113680.1796875 92.98664855957031 116259.9140625 93.0074691772461 66957.0546875 93.01286315917969 89923.2109375 93.02101135253906 72619.109375 93.02789306640625 75817.4296875 115.01982116699219 73125.453125 115.24890899658203 65207.44921875 116.05105590820312 197178.140625 129.71417236328125 76397.015625 129.739013671875 138686.78125 129.7698974609375 111744.3984375 129.7840118408203 106078.3046875 129.79954528808594 55578.8515625 129.8182373046875 167228.53125 129.89248657226562 106091.296875 129.9003448486328 87749.140625 129.9114990234375 86847.3828125 129.94703674316406 60391.71484375 131.17481994628906 77000.0 135.046142578125 85012.9921875 141.39962768554688 83238.6953125 146.06187438964844 471089.78125 147.55740356445312 125358.4296875 147.8238067626953 88149.9609375 147.82850646972656 95661.390625 147.8888397216797 120783.2109375 147.89974975585938 133895.921875 147.92129516601562 130640.7890625 147.92648315429688 108793.0 147.93209838867188 138158.09375 147.93673706054688 105608.8828125 147.94837951660156 151841.25 147.95361328125 142034.90625 147.95913696289062 152017.765625 147.96470642089844 178959.0 147.96978759765625 155707.09375 147.97569274902344 212038.375 147.98062133789062 188567.6875 147.98672485351562 269832.625 147.9906005859375 175127.609375 147.997802734375 344832.78125 148.0084686279297 338921.3125 148.01304626464844 258056.5625 148.01942443847656 418144.71875 148.02389526367188 318006.96875 148.0300750732422 429321.375 148.0355224609375 449773.4375 148.040283203125 408214.0625 148.0465087890625 630781.1875 148.05162048339844 579903.25 148.0569610595703 525432.125 148.07688903808594 96591032.0 148.095458984375 463594.0 148.1009521484375 642236.625 148.10496520996094 436206.75 148.1119384765625 652453.25 148.11631774902344 401622.03125 148.12242126464844 405808.1875 148.1280975341797 425890.75 148.13296508789062 308119.6875 148.13882446289062 304445.21875 148.1441650390625 277287.78125 148.14964294433594 256567.90625 148.1552734375 257341.8125 148.1605224609375 227605.15625 148.16600036621094 205255.75 148.17141723632812 186900.40625 148.1768341064453 176899.921875 148.18267822265625 222512.34375 148.18771362304688 162545.734375 148.1932830810547 154920.171875 148.19863891601562 152852.640625 148.2042694091797 142929.1875 148.20965576171875 140078.125 148.21505737304688 125250.6796875 148.23165893554688 125327.1171875 148.23687744140625 108105.2734375 148.275634765625 122134.7890625 148.27931213378906 70754.3203125 166.9569549560547 69039.4765625 167.1459197998047 71311.609375 171.12741088867188 66713.3828125 174.05625915527344 791510.4375 176.11849975585938 60119.43359375 192.0629119873047 80717.2578125 192.2211456298828 87336.1015625 193.7850799560547 145119.25 193.82577514648438 87488.765625 193.85540771484375 153300.921875 193.88314819335938 63636.5625 193.8967742919922 96260.9765625 193.92330932617188 128226.4609375 193.9533233642578 71680.8984375 193.98446655273438 185224.5625 194.06295776367188 132474.5625 194.14187622070312 113019.0625 200.17459106445312 131132.375 202.47166442871094 61813.92578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676388 PEPMASS=385.140625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676388 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676388 SCANS=940 102.78943634033203 3419.60595703125 112.2425765991211 3761.7099609375 115.54165649414062 3311.595947265625 115.5476303100586 3420.632568359375 127.8570556640625 3558.471923828125 128.3480987548828 3545.534912109375 129.69247436523438 5703.705078125 129.73464965820312 13006.8349609375 129.7535400390625 8789.404296875 129.7841339111328 7517.77783203125 129.796875 8537.947265625 129.81703186035156 7197.56103515625 129.830810546875 4086.89697265625 129.85235595703125 4732.091796875 129.89669799804688 4426.36669921875 131.17396545410156 5210.939453125 133.002685546875 3973.323486328125 136.4141845703125 4812.20068359375 136.841796875 3733.11328125 148.076904296875 177414.953125 155.62757873535156 3531.486572265625 167.14630126953125 5837.99609375 173.48028564453125 5412.95947265625 191.90325927734375 7814.46484375 191.909912109375 16476.80859375 191.92636108398438 13648.6240234375 191.93408203125 18829.580078125 191.95068359375 14551.6630859375 191.9584197998047 19678.45703125 191.96649169921875 19770.052734375 191.9744110107422 21551.283203125 191.98284912109375 20797.787109375 191.9904327392578 27828.966796875 191.99856567382812 29732.607421875 192.00698852539062 28411.677734375 192.01455688476562 38533.12109375 192.02267456054688 41231.9296875 192.03111267089844 37491.53515625 192.03866577148438 31980.169921875 192.0665283203125 6148646.0 192.0950164794922 39471.3046875 192.10302734375 46583.2734375 192.11141967773438 36232.6796875 192.1193389892578 33355.46484375 192.12741088867188 32417.708984375 192.13526916503906 27211.251953125 192.14341735839844 25195.7578125 192.15151977539062 23185.283203125 192.15951538085938 22641.48828125 192.20831298828125 12550.767578125 192.2161407470703 14594.951171875 192.22457885742188 12077.2900390625 192.23123168945312 15039.1142578125 193.07009887695312 90760.65625 193.78585815429688 9250.61328125 193.80101013183594 10992.16796875 193.84568786621094 6762.26318359375 193.86679077148438 11005.0888671875 193.8730926513672 11586.884765625 193.9000701904297 4821.564453125 193.9324951171875 8890.5126953125 193.9561767578125 5797.3544921875 193.97946166992188 5655.28857421875 194.00550842285156 6536.74267578125 194.01104736328125 6583.7216796875 194.0377197265625 5632.48193359375 194.0831756591797 5148.53076171875 199.33297729492188 6895.224609375 200.17242431640625 8645.880859375 201.306884765625 3744.69775390625 206.35494995117188 5541.13330078125 207.11802673339844 4925.0576171875 234.29620361328125 4089.100830078125 261.1692810058594 7380.91796875 271.0683898925781 6742.56689453125 283.86395263671875 20902.515625 289.42926025390625 4264.9365234375 320.2978210449219 5321.63037109375 320.4778137207031 6651.59765625 341.11590576171875 8628.2861328125 341.19146728515625 5798.732421875 341.2975769042969 24261.513671875 349.17010498046875 6388.0263671875 349.6383361816406 4333.0810546875 354.04547119140625 10647.212890625 386.16558837890625 4128.66064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676389 PEPMASS=407.122559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676389 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676389 SCANS=936 109.16334533691406 4648.27197265625 117.86162567138672 3826.935791015625 129.70059204101562 4194.95849609375 129.7415313720703 7904.97509765625 129.75169372558594 9042.13671875 129.76979064941406 5416.65771484375 129.78111267089844 7247.99267578125 129.81430053710938 8187.3134765625 129.83029174804688 5206.02783203125 129.84014892578125 7766.15625 129.85137939453125 3824.80810546875 129.85716247558594 4819.1533203125 129.8833465576172 9324.3798828125 129.92445373535156 4127.57275390625 129.96531677246094 5144.41162109375 131.17857360839844 4692.93994140625 148.07676696777344 108585.78125 170.00148010253906 3817.291748046875 183.03660583496094 4575.4326171875 192.06643676757812 1521245.0 192.09463500976562 9305.4189453125 192.14540100097656 3877.16650390625 192.15113830566406 7618.89990234375 193.80233764648438 8554.259765625 193.82334899902344 9088.1171875 193.8378448486328 6342.701171875 193.87255859375 7978.90966796875 193.90060424804688 8470.1279296875 193.92010498046875 5983.994140625 193.9591064453125 10742.7978515625 194.0437774658203 9502.533203125 194.20396423339844 4292.025390625 200.17189025878906 9244.3837890625 206.3555145263672 4635.13134765625 261.16815185546875 5738.798828125 271.0794982910156 6186.5205078125 277.9208984375 4053.69775390625 283.6658630371094 5456.8779296875 283.8630065917969 18642.62109375 320.5271301269531 7517.4560546875 341.1122741699219 6893.23046875 341.3094482421875 23769.021484375 341.41815185546875 5029.69921875 354.0534973144531 7729.15869140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676390 PEPMASS=192.066711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676390 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676390 SCANS=932 54.32868957519531 77339.015625 54.3314094543457 161119.921875 54.334571838378906 222196.015625 54.337066650390625 124333.328125 54.33958435058594 127938.5 54.34259033203125 225830.140625 54.34685516357422 325511.125 54.35136413574219 107507.5859375 54.353904724121094 144757.015625 54.35669708251953 194844.5625 54.35918045043945 348187.28125 54.36304473876953 221688.765625 54.369606018066406 374498.65625 54.37257766723633 272479.1875 54.38099670410156 266631.28125 54.38727951049805 146397.484375 54.393123626708984 285816.5625 54.39881134033203 131625.6875 54.4012565612793 120012.1640625 54.40525436401367 168724.828125 54.41313552856445 196447.484375 54.4171028137207 116601.4453125 54.42436218261719 224853.359375 54.42899703979492 105161.2421875 54.436527252197266 178496.96875 54.4406852722168 83743.0859375 54.4478874206543 138681.34375 54.45962905883789 93034.7109375 54.46500778198242 77305.2265625 54.47172164916992 67353.9375 65.50273132324219 62225.66015625 67.3224105834961 65302.29296875 69.79401397705078 70085.390625 69.80244445800781 199863.59375 69.81100463867188 112338.953125 69.8184814453125 275629.6875 69.82405853271484 64536.7734375 69.82708740234375 125297.8515625 69.83277893066406 161762.125 69.83741760253906 124149.9140625 69.84693908691406 162177.0 69.84918212890625 143186.234375 69.85443115234375 75213.6328125 69.86732482910156 126531.5859375 69.87146759033203 87584.828125 69.87926483154297 135337.0 69.88813018798828 87559.1953125 69.89624786376953 120703.90625 69.9128189086914 155008.046875 69.92569732666016 57071.64453125 69.93002319335938 77893.0859375 70.96658325195312 59932.6953125 80.21807861328125 54618.96875 84.107666015625 63683.07421875 85.25089263916016 55651.375 85.30863952636719 58911.69921875 85.32030487060547 146375.25 85.32695007324219 112962.0 85.33242797851562 96178.640625 85.54004669189453 54121.59375 90.62330627441406 58401.3671875 91.05561065673828 2150507.75 92.92354583740234 120863.171875 92.94969177246094 228856.796875 92.95933532714844 60002.140625 92.9610366821289 63939.4765625 92.96733093261719 102104.265625 92.98499298095703 120301.53125 92.9906234741211 139409.671875 93.00232696533203 138089.328125 93.02784729003906 93380.390625 93.03447723388672 102380.3515625 93.05966186523438 72226.1484375 93.06810760498047 66388.1796875 93.08545684814453 115299.8984375 93.09334564208984 61590.04296875 93.11174011230469 57997.80078125 116.05104064941406 169528.90625 129.81582641601562 132488.78125 129.8432159423828 68418.8046875 129.86090087890625 75952.328125 129.869140625 96407.40625 129.90736389160156 79009.8203125 129.95091247558594 97803.6953125 129.99427795410156 74050.7890625 131.18064880371094 91690.296875 139.5621337890625 53569.5078125 139.72169494628906 66966.6953125 141.384033203125 52318.26171875 146.0612030029297 415669.4375 147.78036499023438 83289.8125 147.85633850097656 119945.640625 147.87802124023438 138015.875 147.88221740722656 82996.5078125 147.8944091796875 136081.3125 147.90512084960938 132425.765625 147.9097137451172 95267.3515625 147.91619873046875 145955.859375 147.92698669433594 159587.28125 147.93096923828125 98636.203125 147.93743896484375 131796.609375 147.9429931640625 159292.84375 147.9482879638672 146470.75 147.95355224609375 143845.9375 147.959228515625 164146.640625 147.9646759033203 176523.0625 147.97003173828125 173350.59375 147.97531127929688 177102.171875 147.9810028076172 210832.5 147.9866485595703 236343.46875 147.99090576171875 176656.09375 147.99754333496094 290832.5 148.00270080566406 267197.0 148.00799560546875 277151.71875 148.01385498046875 324015.75 148.01834106445312 266829.4375 148.02484130859375 432007.96875 148.02944946289062 341801.90625 148.03543090820312 450564.6875 148.0409393310547 527373.75 148.04638671875 560900.3125 148.05126953125 503902.1875 148.0571746826172 597074.25 148.07687377929688 97285240.0 148.09523010253906 366339.3125 148.10098266601562 672343.75 148.10562133789062 495939.21875 148.11160278320312 516055.53125 148.1168212890625 439455.8125 148.12266540527344 469659.53125 148.12744140625 337593.21875 148.13348388671875 364620.25 148.13865661621094 296898.03125 148.14398193359375 257942.84375 148.15003967285156 317728.375 148.15455627441406 232383.0 148.16094970703125 273889.8125 148.1649932861328 176830.921875 148.1716766357422 217329.265625 148.1770782470703 207058.265625 148.18211364746094 160746.625 148.18768310546875 162966.125 148.19354248046875 190741.46875 148.1986541748047 151329.078125 148.20425415039062 143486.109375 148.20925903320312 117129.4375 148.2153778076172 165026.84375 148.22064208984375 136156.28125 148.225830078125 115461.375 148.2315216064453 121659.84375 148.2371063232422 122433.75 148.241943359375 91701.9765625 148.2537078857422 117324.78125 148.25750732421875 78386.375 148.26467895507812 123719.5234375 148.2692413330078 76850.7421875 148.27410888671875 64525.0234375 148.28094482421875 120230.625 148.28627014160156 96040.2578125 148.2907257080078 67169.671875 148.2971954345703 89328.0390625 148.30242919921875 79934.828125 148.30714416503906 58366.8984375 148.357421875 94131.765625 148.36148071289062 51617.0625 173.48721313476562 61766.59765625 174.05618286132812 842197.8125 186.70582580566406 52681.03125 192.06602478027344 165080.46875 192.22845458984375 110851.921875 193.886474609375 58627.125 193.90768432617188 180883.09375 193.98043823242188 173748.421875 194.01388549804688 89337.890625 194.0699462890625 142198.40625 194.12669372558594 68528.609375 194.1495361328125 128976.1015625 194.22853088378906 95384.125 199.32798767089844 90273.5703125 200.16700744628906 106603.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676391 PEPMASS=385.140778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676391 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676391 SCANS=933 119.5491943359375 3870.24072265625 129.78570556640625 9561.091796875 129.81219482421875 8783.0556640625 129.82818603515625 10680.025390625 129.8420867919922 5953.83349609375 129.8787841796875 7551.11376953125 129.89645385742188 4861.5244140625 129.92144775390625 5546.01904296875 130.25189208984375 4091.822509765625 137.493896484375 4232.28759765625 142.85794067382812 4245.48828125 148.07699584960938 225368.734375 149.07919311523438 6664.2705078125 151.90757751464844 5828.560546875 166.9774169921875 5059.06884765625 171.8896026611328 3880.09716796875 172.609619140625 4388.162109375 173.4600372314453 6095.36865234375 191.07009887695312 6209.9208984375 191.0857391357422 15358.384765625 191.10757446289062 18169.162109375 191.11729431152344 19859.716796875 191.13693237304688 12908.216796875 191.15524291992188 5852.84912109375 191.902587890625 10828.5732421875 191.91000366210938 17599.04296875 191.91921997070312 9473.943359375 191.92588806152344 19441.556640625 191.93455505371094 15609.5556640625 191.94219970703125 21303.662109375 191.95086669921875 14469.5390625 191.9582061767578 22229.380859375 191.96656799316406 22187.9296875 191.97454833984375 25518.5234375 191.982666015625 23977.439453125 191.9903564453125 32938.9375 191.99874877929688 30113.755859375 192.0066680908203 34666.15234375 192.01512145996094 34409.3828125 192.02256774902344 55556.30859375 192.03131103515625 33951.4296875 192.0386505126953 50760.23046875 192.0666046142578 6818311.0 192.09568786621094 30434.857421875 192.1029510498047 55970.37890625 192.1116180419922 32689.451171875 192.1190948486328 41433.5234375 192.12728881835938 36771.87109375 192.14358520507812 27206.294921875 192.15147399902344 25246.45703125 192.1595916748047 23359.294921875 192.16741943359375 23877.650390625 192.17601013183594 17764.896484375 192.1834716796875 22079.759765625 192.20077514648438 11817.546875 192.20742797851562 17168.689453125 192.22442626953125 11225.11328125 192.2318115234375 16583.806640625 192.24124145507812 7644.97314453125 192.2477569580078 15358.447265625 192.8435516357422 5774.34912109375 193.07008361816406 257890.96875 193.86170959472656 4633.7236328125 193.88336181640625 6979.16259765625 193.90867614746094 10795.13671875 193.93228149414062 9515.8232421875 193.95318603515625 7261.27587890625 193.96580505371094 7134.513671875 193.9791717529297 5294.8271484375 194.0293426513672 10749.0390625 194.091552734375 4913.56787109375 194.105712890625 8098.025390625 194.13523864746094 3915.6474609375 199.3304443359375 6506.16650390625 200.1685333251953 8505.5537109375 206.34487915039062 5126.23486328125 250.61471557617188 4548.5244140625 261.1532287597656 7582.58984375 269.8179016113281 5145.55078125 271.0331726074219 10699.9013671875 273.6141052246094 5082.84619140625 276.07952880859375 4024.051025390625 279.8333435058594 4339.89990234375 282.3930969238281 4278.0107421875 283.5380859375 4131.931640625 283.8643493652344 20701.009765625 314.9308776855469 4491.23486328125 320.4524230957031 5566.79150390625 320.5197448730469 4719.912109375 320.56207275390625 4948.63134765625 320.60992431640625 6871.9521484375 320.75250244140625 4957.61572265625 341.095458984375 8304.2197265625 341.1960144042969 6774.23291015625 341.2963562011719 18647.0625 341.3377380371094 16256.83984375 354.0013732910156 11950.251953125 384.4755859375 4942.0712890625 394.43585205078125 3998.06982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676392 PEPMASS=407.122345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676392 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676392 SCANS=929 101.4651107788086 4846.09130859375 104.21057891845703 3745.41796875 109.44342803955078 3842.57080078125 129.12098693847656 3798.0634765625 129.77468872070312 5141.1669921875 129.78858947753906 7393.9599609375 129.83111572265625 6297.2822265625 129.8411102294922 3313.76318359375 129.84967041015625 7041.84326171875 129.869873046875 8099.576171875 129.8834686279297 5251.53857421875 129.89393615722656 5631.240234375 129.94235229492188 6987.90625 148.07691955566406 106554.6171875 167.1398162841797 4641.50830078125 190.78997802734375 4588.71728515625 191.09078979492188 13267.0166015625 191.10182189941406 14812.826171875 191.11355590820312 15028.3720703125 191.1327362060547 12126.271484375 192.06654357910156 1552982.375 192.144775390625 4238.0625 192.15086364746094 7160.9560546875 192.2241973876953 7757.953125 193.8514862060547 6936.62646484375 193.86843872070312 11342.048828125 193.895263671875 4946.31591796875 193.9066619873047 5977.34765625 193.9282684326172 5556.056640625 193.94705200195312 10175.728515625 193.970458984375 6430.43896484375 193.98622131347656 4840.64453125 194.00579833984375 5260.64697265625 194.03250122070312 7227.31787109375 194.06251525878906 8190.3486328125 194.11798095703125 6320.576171875 194.14227294921875 9121.8681640625 194.19801330566406 4399.201171875 194.21775817871094 4855.82177734375 198.3990020751953 4851.15234375 199.32839965820312 6737.0 200.1694793701172 9150.2685546875 206.34642028808594 5439.455078125 214.04705810546875 6385.982421875 261.1595764160156 11294.755859375 262.9039611816406 4484.96484375 271.0694885253906 5489.74365234375 281.875732421875 4198.38818359375 283.8619689941406 17126.44140625 320.59259033203125 6157.8115234375 341.10491943359375 8672.7265625 341.2969970703125 27027.828125 341.4048767089844 5475.23095703125 353.8403625488281 4292.15673828125 374.2491149902344 4281.9130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676393 PEPMASS=192.066635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676393 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676393 SCANS=919 54.296051025390625 84126.375 54.30514144897461 98095.4296875 54.30806350708008 149966.40625 54.310245513916016 95898.390625 54.31456756591797 64150.64453125 54.31671142578125 212832.359375 54.31958770751953 388959.4375 54.32502746582031 170089.875 54.327842712402344 159125.3125 54.331214904785156 386487.3125 54.33662796020508 330636.46875 54.3405876159668 258333.015625 54.343746185302734 249570.25 54.347774505615234 109321.5390625 54.35292434692383 88294.5390625 54.35557174682617 150289.546875 54.35964584350586 257250.515625 54.364837646484375 151929.25 54.367218017578125 116733.3984375 54.371334075927734 217284.296875 54.37628173828125 170712.453125 54.38100814819336 72742.75 54.38336181640625 74883.09375 54.38721466064453 155978.09375 54.392860412597656 136467.578125 54.395835876464844 108508.09375 54.39862060546875 146349.5 54.404541015625 124448.453125 54.40730667114258 93711.640625 54.41016387939453 94648.28125 54.41619873046875 84722.34375 54.419349670410156 42182.90234375 54.42194747924805 66040.953125 54.428104400634766 90519.5234375 54.43331527709961 79154.140625 54.438819885253906 57567.73046875 54.44353103637695 41684.69140625 54.44507598876953 41436.15625 62.71530532836914 41281.2734375 66.7730484008789 50127.87890625 69.74718475341797 49096.8203125 69.76074981689453 69891.75 69.76505279541016 144376.8125 69.76860046386719 150263.4375 69.78192901611328 228499.34375 69.78485107421875 140780.0625 69.78971099853516 173277.71875 69.7929916381836 99551.0625 69.79545593261719 138378.8125 69.79940032958984 125742.6875 69.81063079833984 75676.09375 69.8143081665039 66835.71875 69.81771087646484 155666.21875 69.8231201171875 104152.265625 69.82894897460938 55774.02734375 69.83406829833984 99740.3984375 69.83696746826172 50109.1953125 69.84077453613281 78323.875 69.84310913085938 65664.28125 69.8493881225586 114355.828125 69.85494232177734 97397.8125 69.8660888671875 114296.5078125 69.87628173828125 53074.9375 69.88236999511719 85249.5625 69.88864135742188 74144.6953125 69.90116119384766 79994.5078125 70.96553802490234 58446.5859375 85.3086166381836 131402.609375 85.32209014892578 61274.85546875 91.05558776855469 1251960.75 92.87764739990234 103382.7265625 92.9032974243164 174872.109375 92.91527557373047 132118.96875 92.91914367675781 56244.58984375 92.94027709960938 45847.921875 92.94378662109375 77936.8984375 92.9540786743164 136711.296875 92.96800994873047 73577.421875 92.97581481933594 86219.8671875 92.9841537475586 75421.1484375 93.00287628173828 131136.65625 93.02796936035156 83781.5390625 93.03787231445312 58735.2734375 93.05348205566406 80154.5 93.115234375 60410.9140625 96.80049133300781 56475.3125 102.06062316894531 59970.80859375 107.13243865966797 51073.07421875 114.70046997070312 55033.7890625 116.05059814453125 79224.8984375 118.78974914550781 50656.71875 129.70384216308594 60433.66796875 129.74722290039062 113344.453125 129.7564697265625 103609.6171875 129.76683044433594 80656.25 129.80043029785156 95363.5703125 129.81077575683594 78991.7890625 129.83204650878906 93379.7578125 129.8550567626953 59683.68359375 129.8659210205078 63794.85546875 146.06109619140625 273126.25 147.9164276123047 126243.5390625 147.93247985839844 102703.5390625 147.94863891601562 119872.03125 147.95240783691406 78434.0 147.97021484375 125281.40625 147.97535705566406 110906.140625 147.98104858398438 124704.9296875 147.98611450195312 119773.359375 147.99188232421875 151339.5625 147.99737548828125 163678.265625 148.0026397705078 158244.296875 148.00830078125 177199.09375 148.01304626464844 151150.0625 148.01927185058594 230197.921875 148.02439880371094 212104.203125 148.02992248535156 248137.828125 148.03538513183594 275855.4375 148.04066467285156 294413.5625 148.0467071533203 433539.03125 148.0503387451172 290706.03125 148.05690002441406 273440.90625 148.0632781982422 132294.3125 148.07684326171875 61030720.0 148.09564208984375 460183.3125 148.10060119628906 396890.0625 148.10523986816406 287382.625 148.1116180419922 319624.21875 148.1169891357422 289686.875 148.1223907470703 255266.625 148.12789916992188 235209.96875 148.13328552246094 206772.515625 148.1387176513672 188325.015625 148.1444091796875 195002.0 148.14962768554688 161455.171875 148.15452575683594 119617.0625 148.16091918945312 173781.734375 148.16590881347656 130466.9609375 148.1714630126953 121867.9609375 148.17694091796875 112702.28125 148.1822509765625 99268.546875 148.18801879882812 105889.890625 148.1932373046875 100886.3203125 148.19915771484375 117254.9453125 148.24278259277344 100410.890625 148.24746704101562 60992.953125 157.26956176757812 44778.9453125 165.53517150878906 58164.359375 174.05624389648438 558320.5 181.83084106445312 42757.99609375 193.79750061035156 67172.2578125 193.8151397705078 157284.296875 193.89251708984375 165098.984375 193.95314025878906 115857.3515625 193.97955322265625 80931.8515625 194.00180053710938 81843.84375 194.03131103515625 61551.25 194.0607147216797 72159.234375 194.08218383789062 63438.5703125 194.13638305664062 62837.20703125 194.16017150878906 55268.8359375 199.32167053222656 80512.4140625 200.1579132080078 119456.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676394 PEPMASS=385.140594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676394 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676394 SCANS=921 105.56448364257812 3440.220458984375 111.853515625 3408.722412109375 129.7537841796875 6183.2939453125 129.76492309570312 11292.99609375 129.7876739501953 8234.5634765625 129.8128204345703 5677.0947265625 129.84112548828125 6425.22216796875 129.85963439941406 7957.70166015625 129.8722381591797 6704.58837890625 131.17784118652344 5112.59423828125 139.08421325683594 4179.73193359375 148.076904296875 214828.96875 157.35308837890625 4309.80224609375 189.44288635253906 4763.0322265625 191.29391479492188 7763.69677734375 191.78993225097656 8637.517578125 191.79774475097656 7872.041015625 191.8052978515625 8623.3798828125 191.8711395263672 7632.60009765625 191.8776092529297 13486.638671875 191.90240478515625 12521.216796875 191.9100341796875 13810.39453125 191.93458557128906 15195.787109375 191.94216918945312 17397.73046875 191.9745635986328 22533.16015625 191.98260498046875 25834.068359375 191.99049377441406 28549.71875 191.9989471435547 27780.001953125 192.0065460205078 35723.359375 192.01461791992188 40147.30859375 192.0229949951172 37460.33984375 192.03076171875 48981.66796875 192.03872680664062 38409.1875 192.0666046142578 6635359.5 192.09530639648438 35084.7578125 192.103271484375 42851.5625 192.11111450195312 44690.234375 192.1194610595703 35318.5234375 192.1273193359375 34774.5390625 192.13539123535156 33709.1640625 192.14341735839844 27337.556640625 192.18385314941406 17532.50390625 192.19166564941406 19442.796875 192.21617126464844 18993.62109375 192.23150634765625 20608.0859375 192.23968505859375 12771.0615234375 193.0701141357422 158561.65625 193.78695678710938 4124.388671875 193.82701110839844 12556.2958984375 193.8472137451172 7388.9462890625 193.8675994873047 9498.2001953125 193.9046173095703 11021.076171875 193.9527587890625 8909.4697265625 193.9662322998047 7072.57861328125 193.98602294921875 4263.7626953125 194.0012969970703 8408.7666015625 194.0195770263672 6642.58056640625 194.0789031982422 8335.03125 194.1597137451172 4539.02001953125 194.3178253173828 4844.42041015625 199.5094451904297 3731.538330078125 200.15829467773438 9950.3974609375 206.33763122558594 7173.8955078125 214.17587280273438 5372.1474609375 257.88201904296875 3910.53662109375 261.14654541015625 7492.0625 262.25347900390625 4043.060302734375 271.0679016113281 12360.515625 283.7658386230469 5585.9697265625 283.8643798828125 21832.197265625 306.07708740234375 4371.138671875 320.5215759277344 7473.22265625 320.5689392089844 6045.60791015625 320.7273864746094 5210.44287109375 341.0890808105469 9628.080078125 341.2269287109375 27436.6875 354.0494079589844 13816.1201171875 372.67596435546875 3826.038330078125 384.46923828125 4719.3681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676395 PEPMASS=407.122498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methyl_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_MethylHippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=NRSCPTLHWVWLLH-UHFFFAOYSA-N PUBMED=97479.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676395 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676395 SCANS=925 103.00367736816406 3989.020751953125 123.22430419921875 3989.50927734375 129.50238037109375 4069.093017578125 129.76280212402344 13293.2978515625 129.78128051757812 7618.5556640625 129.8126678466797 6301.22509765625 129.82151794433594 8120.654296875 129.8362274169922 6008.966796875 129.84918212890625 5936.2763671875 129.89166259765625 5388.609375 129.92214965820312 4615.97607421875 129.9348907470703 4799.94580078125 148.0768585205078 124523.046875 167.13482666015625 5202.40771484375 192.0665740966797 1695391.125 192.15269470214844 4655.03759765625 192.15988159179688 10320.9931640625 192.1843719482422 6817.71875 193.80532836914062 5287.875 193.82118225097656 10201.6357421875 193.83677673339844 10905.046875 193.85693359375 8294.310546875 193.91342163085938 8855.6748046875 193.93289184570312 8078.1435546875 193.97860717773438 9417.005859375 193.9960174560547 6348.21630859375 194.05673217773438 7942.578125 194.0780029296875 4660.77392578125 199.3224639892578 7264.224609375 200.1591796875 10148.337890625 206.3376922607422 6882.451171875 214.04954528808594 12592.2783203125 228.8750457763672 4191.14599609375 261.1484375 8499.6591796875 270.973388671875 4222.38671875 271.01531982421875 4359.00927734375 279.7542724609375 4590.9140625 283.5699157714844 3838.777587890625 283.8630065917969 22620.708984375 319.6612243652344 3952.350341796875 320.5481872558594 6592.90966796875 320.6763916015625 4656.7431640625 320.724609375 5780.03955078125 325.0926818847656 4057.474365234375 327.89013671875 4264.90966796875 341.0078430175781 5737.310546875 341.0887756347656 9082.9775390625 341.14080810546875 4333.21044921875 341.2336120605469 27724.23046875 341.2783203125 6183.11865234375 348.2409362792969 4143.70703125 353.9177551269531 6429.06201171875 353.9795227050781 10994.095703125 384.4231262207031 5756.5830078125 384.4596862792969 4039.686767578125 394.26531982421875 4506.3134765625 410.5927734375 5006.26611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676396 PEPMASS=181.050537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676396 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676396 SCANS=774 51.05146408081055 4927.8037109375 56.444969177246094 3358.424072265625 56.44645690917969 3973.798583984375 56.44969940185547 5619.6142578125 56.45264434814453 9319.779296875 56.45703125 14976.4462890625 56.45854187011719 15196.2490234375 56.46225357055664 4151.32421875 56.46460723876953 20426.853515625 56.46936798095703 19913.40625 56.471004486083984 23001.443359375 56.4770622253418 27462.099609375 56.480079650878906 11204.7470703125 56.485015869140625 13023.3544921875 56.487491607666016 13702.654296875 56.49031066894531 13489.904296875 56.49421310424805 16217.009765625 56.497657775878906 14958.1474609375 56.500492095947266 6649.4833984375 56.50333786010742 13810.109375 56.50929641723633 13031.3583984375 56.51219940185547 9421.94140625 56.51582717895508 14576.453125 56.5224723815918 12141.5712890625 56.52670669555664 11776.865234375 56.535133361816406 15914.642578125 56.53839111328125 11934.73828125 56.54731750488281 10949.3642578125 56.550933837890625 7999.11181640625 56.55979537963867 7799.6455078125 56.56292724609375 6815.3125 56.57005310058594 4077.096923828125 56.571929931640625 6225.1513671875 56.57553482055664 3934.866455078125 57.61576843261719 3517.5986328125 58.65645217895508 3925.3408203125 65.03980255126953 5027.6005859375 65.1502914428711 3805.338623046875 72.50588989257812 4538.68994140625 72.5130844116211 8995.4765625 72.52051544189453 7035.8916015625 72.52249908447266 6610.71142578125 72.52972412109375 17436.65625 72.53410339355469 9175.8515625 72.5390396118164 11166.0751953125 72.5472640991211 6985.11962890625 72.55365753173828 12777.7998046875 72.5573501586914 8593.8095703125 72.56127166748047 4753.50537109375 72.56648254394531 14752.2236328125 72.57276153564453 6179.654296875 72.57730102539062 9607.736328125 72.5864028930664 7843.880859375 72.59510040283203 8297.5771484375 72.59839630126953 5801.6689453125 72.6054458618164 9673.7451171875 72.61204528808594 4807.12939453125 72.62055206298828 4685.47509765625 72.62335205078125 7752.51611328125 72.62940216064453 6926.298828125 72.64154815673828 5585.77783203125 72.66521453857422 4815.396484375 73.16364288330078 3936.182861328125 81.03480529785156 29314.15234375 85.15973663330078 3531.146484375 85.16295623779297 4510.40185546875 85.16729736328125 10700.1982421875 85.57433319091797 4109.60107421875 87.33211517333984 4629.25439453125 89.4269790649414 4505.248046875 91.01914978027344 22210.376953125 92.02682495117188 24102.556640625 93.03482055664062 75546.578125 96.54650115966797 6493.83349609375 96.56165313720703 11907.0185546875 96.57353973388672 7890.39892578125 96.59251403808594 9996.31640625 96.611083984375 11762.1318359375 96.62186431884766 4731.240234375 96.6295166015625 6206.4912109375 96.63446044921875 5854.70458984375 96.64781188964844 4466.77783203125 96.6617660522461 9109.7724609375 96.6751480102539 6216.63623046875 96.68978881835938 7710.92578125 96.70134735107422 4827.15673828125 96.730712890625 4289.51123046875 105.03487396240234 59421.4375 107.0504379272461 83981.921875 108.02190399169922 121876.765625 109.0296630859375 122987.625 109.8434829711914 4048.282470703125 110.00130462646484 15969.595703125 112.98433685302734 6298.16845703125 115.17056274414062 3819.13916015625 119.01407623291016 88865.1328125 121.02975463867188 188757.3125 122.0375747680664 466505.59375 123.00901794433594 29562.7421875 123.04544067382812 41926.15625 124.01677703857422 184862.546875 125.02465057373047 28182.896484375 127.28106689453125 3792.271484375 131.2417449951172 5327.44970703125 134.854248046875 9725.4345703125 134.86386108398438 7523.16015625 134.882568359375 5111.66650390625 134.8988800048828 9372.87109375 134.92184448242188 5385.12109375 134.9358673095703 7683.560546875 134.95411682128906 5858.69482421875 134.9750518798828 6321.119140625 135.02145385742188 6988.85009765625 136.0168914794922 700055.875 136.05322265625 120612.5703125 136.5951385498047 6473.44384765625 136.914306640625 6193.43994140625 136.918212890625 8535.1259765625 136.92300415039062 10426.0947265625 136.93359375 5681.59765625 136.93753051757812 10461.564453125 136.96728515625 10846.43359375 136.97140502929688 16594.09375 136.97677612304688 10858.7314453125 136.9813232421875 14249.7421875 136.98611450195312 16847.0234375 136.99111938476562 16134.2939453125 136.99583435058594 18941.244140625 137.00086975097656 18428.966796875 137.00543212890625 23627.65625 137.0106658935547 20202.3203125 137.01528930664062 24831.11328125 137.02464294433594 53298.140625 137.029296875 34085.81640625 137.0346221923828 42067.71484375 137.03961181640625 35426.1875 137.0442657470703 32983.39453125 137.06088256835938 6190804.5 137.078369140625 37100.57421875 137.08309936523438 43320.73046875 137.0880889892578 37601.23828125 137.09275817871094 34413.7265625 137.09791564941406 26903.12109375 137.1024169921875 31790.43359375 137.1075897216797 22733.583984375 137.11207580566406 27280.67578125 137.11740112304688 18022.65625 137.12184143066406 21938.630859375 137.12689208984375 16610.25 137.13182067871094 15267.3896484375 137.1363983154297 17710.67578125 137.1462860107422 13881.5341796875 137.15122985839844 13043.68359375 137.15582275390625 13712.669921875 137.52622985839844 5887.11376953125 138.031982421875 14406.6474609375 150.76443481445312 3729.9443359375 151.04010009765625 404291.1875 154.02764892578125 6841.65087890625 157.1688995361328 4154.84716796875 162.76226806640625 4294.55029296875 166.02676391601562 16639.703125 168.04302978515625 5046.55859375 173.5699005126953 4230.93310546875 181.04954528808594 8854.27734375 192.3172149658203 7275.7080078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676397 PEPMASS=363.108154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676397 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676397 SCANS=772 85.16094207763672 6105.10693359375 85.16616821289062 10124.7333984375 96.52919006347656 5911.10791015625 96.56029510498047 12853.9248046875 96.57740020751953 8562.0263671875 96.58711242675781 6187.6474609375 96.59479522705078 5731.607421875 96.6067123413086 8771.158203125 96.6159439086914 5908.05126953125 96.63536071777344 5446.5556640625 96.64828491210938 6600.6982421875 96.65849304199219 7976.2705078125 96.67570495605469 5708.041015625 96.68148803710938 5737.64111328125 96.6852798461914 6118.32958984375 96.7121810913086 5771.01123046875 100.78666687011719 4477.02490234375 108.0224838256836 5733.55908203125 109.02894592285156 8534.1005859375 121.0294418334961 10315.0380859375 122.03705596923828 13549.0234375 124.01663208007812 8942.15234375 129.9624786376953 3834.289794921875 131.2558135986328 4487.0859375 133.1172332763672 4920.783203125 134.85655212402344 9811.359375 134.89971923828125 12288.208984375 134.93112182617188 5042.61181640625 134.95465087890625 6890.17431640625 134.97132873535156 3713.150390625 134.97813415527344 5117.6337890625 135.00120544433594 4553.11474609375 135.01783752441406 4873.42919921875 136.0166015625 51848.453125 136.05300903320312 12081.1669921875 137.0608367919922 253705.078125 151.04005432128906 33789.9140625 155.46484375 4487.5947265625 166.7658233642578 7496.61767578125 180.9657440185547 15259.2275390625 180.97239685058594 10147.4921875 180.99514770507812 17479.123046875 181.0021514892578 15161.01171875 181.00985717773438 22924.033203125 181.01707458496094 19361.8828125 181.0244140625 16371.623046875 181.05043029785156 3231255.75 181.06903076171875 22017.40625 181.07557678222656 22554.34375 181.08314514160156 18889.26171875 181.09815979003906 20053.0234375 181.1051788330078 13202.341796875 198.66957092285156 6772.91064453125 199.44517517089844 8181.86572265625 201.43739318847656 9368.0224609375 201.47691345214844 4039.847900390625 201.48687744140625 4793.90771484375 201.50732421875 13875.5712890625 201.56529235839844 6980.7744140625 201.61248779296875 9828.732421875 201.64968872070312 6086.513671875 201.6936492919922 7078.66015625 201.77650451660156 5217.47509765625 205.88375854492188 6209.35400390625 220.3079376220703 4423.43017578125 242.1652069091797 4247.01171875 260.57293701171875 7779.11474609375 280.185791015625 3937.906982421875 281.1099548339844 3992.171142578125 281.4828796386719 5090.4912109375 283.86138916015625 10869.181640625 332.93975830078125 5030.74609375 333.1318359375 3967.009765625 337.68572998046875 3667.44384765625 340.33929443359375 10221.609375 340.6297607421875 7359.736328125 340.66290283203125 22767.123046875 354.272216796875 7063.998046875 357.500244140625 4233.3466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676398 PEPMASS=181.050537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676398 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676398 SCANS=781 51.05143737792969 3777.94873046875 56.495338439941406 6766.87451171875 56.49822235107422 6887.16650390625 56.501914978027344 6779.83935546875 56.50714111328125 20337.58203125 56.51046371459961 12738.2470703125 56.51372146606445 13633.4697265625 56.5191764831543 34776.5234375 56.5241813659668 10636.9697265625 56.52688980102539 14251.1708984375 56.52779769897461 14545.931640625 56.530521392822266 6373.10107421875 56.53402328491211 21205.5625 56.53739929199219 18099.3359375 56.5401725769043 16706.767578125 56.54403305053711 9219.9140625 56.546104431152344 11558.3203125 56.549015045166016 8516.853515625 56.55120086669922 10092.123046875 56.55398178100586 7591.9130859375 56.55860900878906 18509.005859375 56.56233596801758 13695.244140625 56.56816482543945 9619.1904296875 56.57103729248047 12590.9833984375 56.574893951416016 12826.447265625 56.58070373535156 8680.4130859375 56.583335876464844 6703.5634765625 56.58778381347656 12444.015625 56.59305191040039 7255.07568359375 56.600120544433594 7384.54296875 56.61273956298828 6501.91552734375 56.630252838134766 4951.0810546875 58.65470504760742 3918.988037109375 62.672027587890625 3942.698486328125 67.01915740966797 5055.4443359375 68.3962173461914 4284.09375 72.5755615234375 11768.11328125 72.57991790771484 6439.40185546875 72.58444213867188 7134.9326171875 72.59290313720703 21241.373046875 72.60301971435547 10745.1962890625 72.61018371582031 9466.6728515625 72.6142349243164 10551.8388671875 72.6187973022461 11311.0791015625 72.62250518798828 8511.83984375 72.63209533691406 11247.0888671875 72.63666534423828 7100.5595703125 72.64103698730469 5918.201171875 72.65047454833984 13562.8525390625 72.65636444091797 9196.109375 72.66810607910156 9057.5498046875 72.67469787597656 7992.47607421875 72.69273376464844 7156.89306640625 81.03472137451172 25836.259765625 83.63138580322266 4163.39892578125 85.1685562133789 13706.4296875 87.17776489257812 4223.1904296875 89.59689331054688 3773.9970703125 91.01917266845703 26763.26171875 92.02716827392578 19242.189453125 93.0349349975586 60766.94921875 93.34576416015625 3431.599609375 95.01441192626953 5041.8564453125 96.61598205566406 5902.08349609375 96.6224136352539 5021.77587890625 96.64190673828125 12239.6279296875 96.64982604980469 8528.958984375 96.65983581542969 7803.10302734375 96.66844940185547 9426.6689453125 96.6749496459961 5445.64013671875 96.68830108642578 6493.56884765625 96.70276641845703 12196.9853515625 96.71427917480469 6790.27392578125 96.71916198730469 3532.510009765625 96.73128509521484 10609.5712890625 96.73994445800781 6069.623046875 96.75928497314453 8300.564453125 96.78716278076172 7194.9208984375 105.03488159179688 63424.5703125 107.05046844482422 82321.140625 108.02197265625 122454.3828125 109.02967834472656 104386.296875 110.0013427734375 17381.474609375 111.15718841552734 3632.0927734375 119.01412963867188 81054.3984375 121.02983856201172 177127.328125 122.03762817382812 488557.84375 122.29379272460938 4196.05712890625 123.00911712646484 29813.734375 123.04554748535156 45206.0078125 124.01681518554688 177624.53125 125.02487182617188 25730.306640625 131.24989318847656 6643.166015625 134.9381561279297 3970.951416015625 134.96641540527344 7247.990234375 134.97845458984375 10262.23828125 135.0012664794922 6215.296875 135.0120849609375 7719.77685546875 135.0202178955078 6813.369140625 135.03497314453125 4152.2529296875 135.04579162597656 5818.57568359375 135.0686798095703 9745.0986328125 135.09938049316406 4699.31982421875 135.1160125732422 7789.52099609375 136.0169219970703 689163.1875 136.05323791503906 121122.8125 136.91419982910156 5805.0625 136.91842651367188 8669.1611328125 136.92298889160156 10823.59375 136.95236206054688 10028.8291015625 136.9571075439453 13569.072265625 136.9621124267578 9335.4033203125 136.96673583984375 13807.42578125 136.97666931152344 13066.7607421875 136.98133850097656 15029.05859375 136.98611450195312 16662.18359375 136.99107360839844 17707.677734375 136.9958953857422 17629.408203125 137.000732421875 19717.44921875 137.00559997558594 21947.794921875 137.01043701171875 22311.56640625 137.0153045654297 24451.357421875 137.02081298828125 29908.8125 137.02479553222656 38560.51953125 137.02960205078125 35947.1953125 137.0345458984375 41667.625 137.04037475585938 32939.6953125 137.0441131591797 48745.625 137.06094360351562 6122804.5 137.0828094482422 53049.7578125 137.0881805419922 35720.46484375 137.09286499023438 32538.5546875 137.09767150878906 31343.21484375 137.10250854492188 29093.658203125 137.10748291015625 24301.693359375 137.11224365234375 22972.626953125 137.11708068847656 22167.380859375 137.12205505371094 17588.80078125 137.12686157226562 17207.169921875 137.13162231445312 17273.560546875 137.14161682128906 12642.9130859375 137.1460723876953 16350.26953125 137.16580200195312 9871.3837890625 137.17034912109375 12638.404296875 137.5215606689453 4871.32470703125 137.52952575683594 6953.951171875 137.81680297851562 7145.89501953125 138.03187561035156 12230.3916015625 149.5608367919922 3830.544189453125 151.04017639160156 402686.6875 154.0274200439453 5362.47412109375 157.44134521484375 5623.912109375 162.49887084960938 3982.729736328125 166.0270233154297 19710.77734375 168.0425262451172 6273.0625 179.1320037841797 4716.46923828125 181.05091857910156 7184.60498046875 192.329833984375 7189.7001953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676399 PEPMASS=363.108459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676399 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676399 SCANS=783 85.1667709350586 11307.1201171875 87.742919921875 4986.193359375 87.76776123046875 3691.93994140625 95.7970199584961 3898.737548828125 96.62476348876953 4772.40869140625 96.63224029541016 5876.68408203125 96.63812255859375 4998.0625 96.64527893066406 8700.3310546875 96.6604232788086 10590.1748046875 96.67311096191406 10233.4111328125 96.68048095703125 6028.29638671875 96.68838500976562 4997.74462890625 96.69223022460938 9478.63671875 96.69607543945312 5342.8193359375 96.705810546875 7670.21142578125 96.71407318115234 6716.37744140625 96.72771453857422 5635.5703125 96.7460708618164 6744.28759765625 96.75569152832031 5928.1416015625 96.77401733398438 6926.1728515625 96.79450225830078 5357.2109375 99.75215148925781 3894.250732421875 108.02217864990234 4550.61474609375 111.82469940185547 4782.12255859375 116.88890838623047 3878.317626953125 118.86656188964844 4428.27978515625 121.02989959716797 7852.92919921875 122.03759002685547 10500.1279296875 124.01646423339844 5720.83984375 131.25445556640625 6770.68505859375 134.95999145507812 3578.4931640625 134.97738647460938 5708.0830078125 134.9945526123047 9397.701171875 135.0052032470703 5240.1044921875 135.02578735351562 8150.94384765625 135.03907775878906 6518.41162109375 135.05245971679688 8577.693359375 135.07186889648438 8513.4150390625 135.17230224609375 5557.50048828125 136.01678466796875 33607.90625 136.05380249023438 9480.1708984375 137.0608673095703 197923.609375 139.68931579589844 3849.808837890625 151.04026794433594 22484.244140625 162.28643798828125 3844.01123046875 163.0862579345703 4466.6337890625 173.58328247070312 4951.89599609375 181.05047607421875 2465872.75 181.13523864746094 11346.2578125 181.1412811279297 5179.05126953125 192.33689880371094 8213.916015625 198.6555633544922 7532.47265625 199.43833923339844 7289.29052734375 201.60772705078125 6259.32373046875 201.65615844726562 7227.21484375 201.674072265625 7399.51904296875 201.69725036621094 9857.958984375 201.72352600097656 4705.07080078125 201.74159240722656 11226.3154296875 201.76856994628906 6372.17236328125 201.80389404296875 5260.2275390625 201.82449340820312 7865.64111328125 201.8813934326172 5009.67626953125 201.9229278564453 6913.64794921875 201.9594268798828 4923.8349609375 205.8176727294922 4377.54736328125 217.82598876953125 3966.821044921875 223.25051879882812 4559.06494140625 232.1702117919922 3758.36279296875 233.70069885253906 4307.4697265625 243.68707275390625 4593.8779296875 260.5708312988281 9856.048828125 271.2275390625 10698.3056640625 280.6351318359375 4866.55517578125 283.8625183105469 11607.638671875 333.3396301269531 4629.84228515625 333.42047119140625 3339.181884765625 333.44403076171875 4678.4326171875 333.5250549316406 5583.86474609375 333.6275939941406 6009.611328125 340.3367004394531 12125.484375 340.66802978515625 27502.046875 354.25567626953125 12519.1953125 358.4011535644531 4245.654296875 367.2767028808594 3932.8896484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676400 PEPMASS=385.091156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676400 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676400 SCANS=792 96.62081909179688 4041.889404296875 96.6396255493164 9084.23046875 96.64559173583984 10822.5107421875 96.65693664550781 8446.4619140625 96.66537475585938 7519.52734375 96.68641662597656 4312.2919921875 96.69117736816406 5266.5888671875 96.69781494140625 10064.8974609375 96.71025085449219 8061.04443359375 96.71742248535156 8217.03125 96.72303009033203 8618.482421875 96.74148559570312 4481.80224609375 96.74351501464844 4294.7099609375 96.77027893066406 7472.0361328125 96.79698944091797 7831.65673828125 96.88182067871094 4697.564453125 99.500244140625 4074.05712890625 119.96624755859375 4211.47705078125 128.8899383544922 4403.78759765625 131.25 6576.603515625 134.95730590820312 3949.359619140625 134.97804260253906 9439.638671875 135.01173400878906 4701.69775390625 135.02235412597656 6805.10107421875 135.04139709472656 6978.15478515625 135.06735229492188 10750.359375 135.09158325195312 4932.20654296875 135.11782836914062 4919.609375 135.15164184570312 5790.25830078125 135.1607666015625 5779.0634765625 136.85316467285156 4040.473876953125 138.1031036376953 3560.33056640625 139.40231323242188 3492.2255859375 139.4063262939453 3421.385986328125 165.26016235351562 3970.843994140625 166.75804138183594 5076.669921875 192.33035278320312 8194.20703125 198.657470703125 5403.17138671875 199.44009399414062 9130.5654296875 201.6157684326172 9396.7421875 201.69924926757812 11593.86328125 201.7343292236328 5735.56640625 201.77130126953125 10308.9013671875 201.79383850097656 5153.94677734375 201.8385009765625 5953.80078125 201.8605194091797 4192.55517578125 201.87403869628906 5101.544921875 201.90980529785156 7044.60986328125 201.92544555664062 6409.6962890625 202.00448608398438 4813.7158203125 205.87420654296875 7816.6279296875 221.3598175048828 3887.392822265625 247.72482299804688 3838.326904296875 260.5400390625 5835.07177734375 260.55975341796875 5810.640625 268.9544372558594 4115.10595703125 271.21533203125 13626.6318359375 273.6101989746094 6184.40185546875 279.85247802734375 5047.44677734375 280.6827697753906 3801.4150390625 283.865234375 10510.943359375 333.2516784667969 5112.466796875 333.39593505859375 5497.1943359375 333.4338073730469 6472.34912109375 333.5458679199219 5419.27880859375 340.3205261230469 10045.1435546875 340.6209716796875 4210.2109375 340.67218017578125 25669.701171875 340.7232666015625 5220.73388671875 340.7814636230469 5255.0986328125 354.2403564453125 13143.9345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676401 PEPMASS=181.050461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676401 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676401 SCANS=764 56.41656494140625 6987.93017578125 56.41954040527344 7210.17724609375 56.424991607666016 9163.65234375 56.4289436340332 23484.90625 56.43229293823242 14035.9755859375 56.43435287475586 6874.619140625 56.436153411865234 6927.16748046875 56.43839645385742 4684.93994140625 56.44114685058594 32266.271484375 56.44668960571289 16157.9765625 56.45128631591797 19696.931640625 56.45431900024414 4916.234375 56.457611083984375 16623.693359375 56.462303161621094 14523.7060546875 56.46525955200195 23145.99609375 56.47331619262695 8554.48046875 56.477264404296875 12533.623046875 56.481075286865234 8812.1787109375 56.48668670654297 15813.0263671875 56.49044418334961 5821.76904296875 56.493003845214844 11247.6923828125 56.499183654785156 17502.224609375 56.50258255004883 8191.9638671875 56.505470275878906 9357.3017578125 56.511531829833984 12671.7294921875 56.514915466308594 5811.7080078125 56.51758575439453 6700.14404296875 56.52379608154297 9776.482421875 56.53012466430664 4949.3173828125 56.53626251220703 5051.560546875 56.54233169555664 4271.955078125 65.04012298583984 9490.4365234375 65.74291229248047 3962.227294921875 66.07195281982422 4377.73388671875 66.10466003417969 3773.755859375 67.01907348632812 4490.27490234375 72.06138610839844 3537.583740234375 72.47431182861328 9228.009765625 72.47821044921875 11193.8466796875 72.48799896240234 6793.43896484375 72.49263000488281 17423.353515625 72.49542999267578 19727.44921875 72.49970245361328 4474.359375 72.5060043334961 12242.0830078125 72.51151275634766 6301.736328125 72.51679229736328 10067.875 72.52654266357422 13676.755859375 72.5323715209961 9300.458984375 72.53968048095703 4631.1953125 72.5431137084961 5363.576171875 72.55033111572266 6760.30322265625 72.55509948730469 8471.2490234375 72.55838775634766 10503.9716796875 72.56380462646484 5805.13037109375 72.57608795166016 7468.0693359375 72.59396362304688 7894.25390625 77.0402603149414 8784.8642578125 80.46177673339844 3968.9462890625 81.03488159179688 23627.9375 85.1501235961914 5179.10302734375 85.16403198242188 12934.1953125 88.2922134399414 6158.5966796875 91.01929473876953 21377.927734375 92.02698516845703 23890.95703125 93.03482055664062 58673.05078125 95.01409912109375 5164.86669921875 96.48640441894531 6400.50927734375 96.51272583007812 14478.55078125 96.52880096435547 10323.3076171875 96.53865814208984 7351.62353515625 96.54528045654297 5926.5673828125 96.55889892578125 6997.279296875 96.56908416748047 5636.40966796875 96.6015396118164 6142.7958984375 96.60950469970703 9790.265625 96.63037109375 5907.9599609375 96.6365966796875 4511.41552734375 96.66654205322266 3707.188720703125 98.07219696044922 3959.731201171875 105.034912109375 68563.046875 107.05049133300781 86466.5859375 108.02196502685547 113885.2578125 109.02973937988281 120808.0 110.00142669677734 15647.8310546875 115.81928253173828 4914.32666015625 119.0141372680664 91530.578125 121.02983856201172 204062.171875 122.03765869140625 499425.71875 123.00930786132812 25428.095703125 123.04527282714844 51223.484375 124.01686096191406 188286.0 125.02489471435547 27367.77734375 131.25523376464844 6065.466796875 134.7896270751953 10993.9453125 134.80384826660156 6217.6298828125 134.83180236816406 12868.509765625 134.88473510742188 6318.8330078125 134.8917694091797 6261.71728515625 134.93316650390625 8998.58203125 134.98016357421875 5509.32275390625 136.0169677734375 715960.25 136.05335998535156 121078.859375 136.87110900878906 4141.74951171875 136.8746795654297 10673.4794921875 136.8951416015625 4546.802734375 136.89871215820312 9466.76171875 136.9238739013672 5971.06494140625 136.92782592773438 10260.2177734375 136.9427490234375 8430.5556640625 136.9473876953125 11504.603515625 136.95806884765625 8105.556640625 136.961669921875 16693.564453125 136.96707153320312 10444.8818359375 136.97166442871094 13030.51171875 136.97634887695312 16827.224609375 136.981689453125 12567.9443359375 136.98599243164062 19124.484375 136.99139404296875 14500.6787109375 136.99571228027344 22410.63671875 137.00096130371094 16326.0927734375 137.00572204589844 20591.03515625 137.01023864746094 29110.64453125 137.01531982421875 26153.94921875 137.02120971679688 32135.77734375 137.0249786376953 46288.31640625 137.029296875 43371.87890625 137.03480529785156 34693.81640625 137.03955078125 43903.42578125 137.0441436767578 40865.40234375 137.06097412109375 6353282.0 137.07835388183594 30835.853515625 137.08316040039062 40227.31640625 137.087890625 42175.29296875 137.0929718017578 32801.94140625 137.09768676757812 33361.765625 137.1024932861328 30598.951171875 137.1074676513672 26078.05078125 137.1123046875 22646.095703125 137.11715698242188 20882.78515625 137.12181091308594 22738.00390625 137.12741088867188 14172.0458984375 137.1314239501953 23310.423828125 137.13717651367188 11276.236328125 137.14112854003906 19054.107421875 137.16583251953125 10287.603515625 137.1703643798828 14327.6015625 137.17581176757812 6804.41650390625 137.1800537109375 11413.5302734375 137.18551635742188 7068.93603515625 137.1897430419922 10822.2822265625 138.03155517578125 14526.2705078125 151.04017639160156 414773.46875 153.04322814941406 4961.0927734375 154.0265350341797 6170.24853515625 166.02720642089844 18759.705078125 166.75440979003906 5281.98486328125 167.03504943847656 5305.15478515625 168.04336547851562 7574.38134765625 181.05152893066406 6956.83984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676402 PEPMASS=181.05072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676402 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676402 SCANS=771 54.98350143432617 4970.31689453125 54.98588180541992 6404.50830078125 54.991294860839844 5197.3515625 54.994258880615234 20712.8828125 54.997520446777344 12618.23828125 55.00279998779297 10471.8427734375 55.00593566894531 31075.43359375 55.010555267333984 15590.0 55.01448440551758 10659.53125 55.0185432434082 9724.580078125 55.022857666015625 22101.322265625 55.02542495727539 15768.716796875 55.028202056884766 18062.908203125 55.031463623046875 7709.30859375 55.033897399902344 12211.8310546875 55.03633117675781 7686.18212890625 55.04096984863281 17305.373046875 55.04645919799805 13877.7568359375 55.049407958984375 4158.61572265625 55.05192565917969 6236.451171875 55.05794906616211 15458.0458984375 55.064754486083984 7758.57470703125 55.06975555419922 14716.5009765625 55.07441329956055 5949.1484375 55.076473236083984 11174.759765625 55.080116271972656 9224.83203125 55.0883903503418 9921.0107421875 55.09185791015625 8877.8984375 55.0998649597168 5893.904296875 55.10371017456055 5376.86474609375 55.105613708496094 5856.65869140625 55.1135368347168 4399.56201171875 55.11547088623047 5718.16748046875 55.12461853027344 4492.16552734375 55.140380859375 3523.71875 64.98831176757812 3550.773193359375 65.04039001464844 5961.87744140625 65.58849334716797 3693.342041015625 70.63321685791016 7024.18359375 70.63973236083984 6455.2392578125 70.64672088623047 13100.220703125 70.65058898925781 19294.408203125 70.65637969970703 10962.0341796875 70.66060638427734 8552.5234375 70.66783905029297 9807.1806640625 70.67250061035156 19595.419921875 70.6801986694336 10668.7626953125 70.68462371826172 8766.4130859375 70.69127655029297 10880.6513671875 70.6971435546875 11201.138671875 70.70637512207031 8673.455078125 70.71027374267578 6057.44921875 70.72332000732422 9901.845703125 70.72883605957031 7627.1416015625 70.73320770263672 7265.9326171875 70.7403793334961 7646.10791015625 70.74712371826172 5297.150390625 70.75020599365234 4832.3681640625 70.75657653808594 4791.98681640625 70.76435089111328 5483.06884765625 70.781005859375 4730.33935546875 73.37208557128906 3629.461669921875 77.0399169921875 6123.3271484375 81.0348129272461 15205.2685546875 83.67910766601562 4549.3759765625 85.27256774902344 12509.6376953125 91.01899719238281 13471.03125 92.0272445678711 14162.34765625 92.8028793334961 4714.99072265625 93.03491973876953 46319.796875 94.0541763305664 12522.2080078125 94.0622787475586 8534.4443359375 94.0687484741211 10175.1044921875 94.0811538696289 13503.45703125 94.08914947509766 8518.984375 94.10578155517578 8423.634765625 94.11588287353516 8032.82470703125 94.12596130371094 6356.083984375 94.14077758789062 3706.52392578125 94.14486694335938 6749.1298828125 94.17269897460938 5790.21728515625 94.18006134033203 3651.067138671875 94.19881439208984 6316.72119140625 105.0349349975586 35647.47265625 107.05060577392578 62277.1484375 108.02198791503906 71232.328125 109.02978515625 77760.7265625 110.00093841552734 8400.4482421875 111.74284362792969 4802.44091796875 119.01409912109375 58996.96484375 121.02994537353516 120468.7109375 122.03764343261719 349085.40625 123.00912475585938 20139.021484375 123.04562377929688 32540.486328125 124.01691436767578 129255.4375 124.83924865722656 4775.39990234375 125.02449035644531 12832.771484375 125.4889907836914 4725.7978515625 131.35011291503906 5251.36962890625 131.3582763671875 6157.521484375 131.37257385253906 7966.7587890625 131.39987182617188 8271.9580078125 131.40792846679688 6464.87548828125 131.432861328125 6346.42919921875 131.44200134277344 6243.2685546875 131.4564666748047 7377.857421875 131.501220703125 7584.4404296875 136.01699829101562 461891.5 136.05340576171875 74753.125 136.93434143066406 3958.175537109375 136.93780517578125 7731.54736328125 136.94793701171875 5767.611328125 136.95240783691406 8148.171875 136.9625701904297 7187.88818359375 136.9669647216797 9524.970703125 136.97218322753906 8915.8505859375 136.9766845703125 10480.1943359375 136.98184204101562 8945.5185546875 136.9866180419922 10774.0654296875 136.9913787841797 14082.0029296875 136.99606323242188 12954.96875 137.00112915039062 12622.4189453125 137.00619506835938 13859.01171875 137.0105438232422 18222.6328125 137.01577758789062 17264.921875 137.02505493164062 33644.2890625 137.02972412109375 29864.2421875 137.03489685058594 29832.556640625 137.0401611328125 25321.076171875 137.04425048828125 28357.2265625 137.06106567382812 4630437.0 137.07913208007812 23337.32421875 137.08326721191406 33843.6171875 137.0884246826172 24036.8515625 137.0933380126953 21361.8125 137.09788513183594 21979.603515625 137.10292053222656 19387.296875 137.10752868652344 20504.1875 137.11276245117188 14451.4267578125 137.11741638183594 14501.978515625 137.1222686767578 13880.9326171875 137.1270751953125 12661.923828125 137.1321563720703 10388.3291015625 137.1367645263672 11377.9853515625 137.14175415039062 10807.400390625 137.1465606689453 8314.3203125 137.1514129638672 8418.1240234375 137.15647888183594 7729.6259765625 137.1609344482422 10420.8916015625 137.20523071289062 4725.92919921875 137.20936584472656 6671.326171875 138.03199768066406 8384.1826171875 151.04025268554688 256491.578125 166.027587890625 13817.4130859375 166.06382751464844 3431.378662109375 167.74560546875 5062.3974609375 172.69863891601562 3982.641357421875 181.0510711669922 4741.80126953125 191.0866241455078 6581.47265625 191.0973663330078 11020.6259765625 191.10423278808594 10527.0458984375 191.1205596923828 10465.0390625 191.13296508789062 8497.9560546875 192.2703399658203 5866.9697265625 192.3006134033203 4029.442626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676403 PEPMASS=363.108978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676403 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676403 SCANS=769 85.27262115478516 11530.0185546875 94.0416259765625 4236.736328125 94.046630859375 4569.39599609375 94.06189727783203 4303.60009765625 94.06873321533203 11329.111328125 94.07360076904297 8304.3505859375 94.0821533203125 8287.6259765625 94.10938262939453 8440.8505859375 94.1219711303711 7425.9150390625 94.14344024658203 5895.62451171875 94.16598510742188 6455.88818359375 94.17068481445312 8555.67578125 94.19243621826172 6788.3798828125 94.19747924804688 6560.2158203125 94.24614715576172 4258.6572265625 113.04740905761719 4139.98974609375 117.89270782470703 4227.86181640625 121.02845001220703 5565.26513671875 122.03726196289062 9260.57421875 124.01628112792969 8110.7177734375 131.3739471435547 5599.3203125 131.38406372070312 11775.7119140625 131.42848205566406 11015.0693359375 131.4420623779297 7508.02392578125 131.46694946289062 5677.66650390625 131.49058532714844 6486.8671875 131.49899291992188 4388.9833984375 131.5352020263672 5557.07763671875 131.542236328125 5115.04443359375 131.57891845703125 5190.19091796875 136.01678466796875 27843.4921875 137.06101989746094 126518.515625 138.00779724121094 3853.099365234375 149.43643188476562 4303.4033203125 149.87962341308594 4008.15283203125 151.04025268554688 10548.9111328125 154.91964721679688 4912.044921875 158.43807983398438 4295.6826171875 159.31533813476562 4564.52783203125 162.2401123046875 3939.2626953125 163.7575225830078 4245.015625 181.05067443847656 1709605.5 187.2284393310547 4166.5126953125 192.26470947265625 7097.6787109375 196.21945190429688 5998.4130859375 196.24330139160156 13556.9208984375 196.325439453125 13985.337890625 196.38787841796875 5314.19140625 196.40048217773438 5324.087890625 196.42013549804688 8799.4189453125 196.4409637451172 7772.80224609375 196.50555419921875 6080.0732421875 196.5799560546875 4189.04296875 199.08082580566406 7694.11376953125 199.89219665527344 7553.4267578125 206.162353515625 5629.70068359375 214.833984375 4056.07421875 217.60873413085938 4144.876953125 225.57809448242188 4003.166015625 228.6589813232422 3737.047607421875 236.4586181640625 3775.68359375 242.9913330078125 4595.2119140625 250.28292846679688 4404.70263671875 260.923828125 5856.29931640625 261.90948486328125 4002.69775390625 271.1245422363281 10607.2861328125 283.8642883300781 14438.52734375 307.223876953125 3831.484375 317.0184020996094 4696.03466796875 324.3484191894531 5262.4453125 324.37774658203125 4224.8623046875 324.5234375 6441.69677734375 324.7244873046875 4245.87548828125 340.8007507324219 13657.3515625 341.0399169921875 5966.6787109375 341.08758544921875 25989.7109375 354.12408447265625 14875.517578125 372.0901184082031 4211.07421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676404 PEPMASS=181.05069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676404 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676404 SCANS=736 54.97068405151367 7852.35693359375 54.9738883972168 9934.7734375 54.976966857910156 9166.41015625 54.982547760009766 14777.4765625 54.98534393310547 15740.6640625 54.98863220214844 22586.919921875 54.99132537841797 8260.658203125 54.9937744140625 18007.55859375 54.99643325805664 13672.48046875 54.99968338012695 20665.142578125 55.00396728515625 10763.54296875 55.008277893066406 18484.73828125 55.01335906982422 20808.841796875 55.01992416381836 16159.36328125 55.022220611572266 13183.9697265625 55.025840759277344 17689.767578125 55.02789306640625 13953.2294921875 55.03106689453125 9421.5361328125 55.033958435058594 10450.078125 55.037445068359375 10732.83984375 55.04301834106445 6706.638671875 55.047367095947266 10951.4658203125 55.050437927246094 14401.408203125 55.05299377441406 6838.1708984375 55.05875778198242 8603.0068359375 55.06228256225586 16018.3173828125 55.064456939697266 11838.1806640625 55.07057571411133 5685.56494140625 55.074100494384766 13760.8740234375 55.076656341552734 10353.7998046875 55.085975646972656 9349.8271484375 55.0886116027832 6904.87841796875 55.09789276123047 7628.61865234375 55.10086441040039 6243.56591796875 55.11032485961914 5861.11328125 59.73333740234375 4077.223388671875 62.32328414916992 3680.041259765625 62.3250617980957 3492.421142578125 65.03990936279297 5893.23291015625 65.48855590820312 4237.84228515625 66.35234832763672 4495.26806640625 70.61861419677734 8679.5869140625 70.6247787475586 12553.533203125 70.6279067993164 8333.9794921875 70.63136291503906 8243.59765625 70.63572692871094 11157.548828125 70.64175415039062 15787.615234375 70.64987182617188 5418.3369140625 70.65293884277344 8027.46142578125 70.66084289550781 10231.6748046875 70.67012023925781 16130.611328125 70.67704772949219 12493.4658203125 70.69729614257812 8882.666015625 70.714111328125 9450.9365234375 70.72024536132812 6764.54052734375 70.72611999511719 4039.191650390625 70.73079681396484 10496.7236328125 70.74867248535156 7897.7119140625 70.76648712158203 4421.939453125 70.81624603271484 4353.87890625 76.78248596191406 4097.8583984375 77.04026794433594 3953.783203125 81.0348892211914 20214.080078125 85.25724029541016 5718.14794921875 85.26377868652344 15940.001953125 91.0193862915039 21682.05078125 92.02696990966797 9873.2900390625 93.03494262695312 47804.59375 94.01498413085938 4874.935546875 94.0217514038086 5917.34326171875 94.0400161743164 9872.7275390625 94.04740142822266 10963.3173828125 94.05464172363281 5451.88232421875 94.06281280517578 7848.90087890625 94.06797790527344 6579.05224609375 94.08260345458984 6912.97265625 94.0861587524414 6144.3466796875 94.09679412841797 7350.3486328125 94.11711883544922 7794.1806640625 94.1278305053711 6265.68701171875 94.1346664428711 5975.43408203125 94.14411926269531 5266.013671875 94.15482330322266 6274.5068359375 94.1645736694336 5414.2958984375 94.17240905761719 5470.8369140625 94.18085479736328 4678.0166015625 94.18431854248047 4588.43603515625 94.20781707763672 4214.0986328125 95.01412963867188 6770.42822265625 97.4034652709961 4036.0888671875 102.67478942871094 4805.59375 105.03485870361328 45415.09765625 107.05048370361328 65284.03515625 108.02198028564453 92313.5390625 109.0297622680664 95610.46875 110.00121307373047 14359.240234375 119.0141372680664 78248.3046875 121.02987670898438 145430.046875 122.03761291503906 393188.53125 123.00867462158203 15895.6318359375 123.04553985595703 41433.2890625 124.01689147949219 147854.015625 125.02467346191406 25149.5625 131.3319854736328 5956.69189453125 131.3455810546875 9124.0478515625 131.37510681152344 9314.55078125 131.3914031982422 5953.21728515625 131.40443420410156 7356.1875 131.44000244140625 8212.0712890625 131.4827423095703 7907.69482421875 136.0169677734375 548910.6875 136.0533905029297 93694.0078125 136.5984649658203 4035.559326171875 136.93856811523438 5622.90380859375 136.94290161132812 8029.63818359375 136.9477081298828 8894.5341796875 136.95309448242188 7082.82080078125 136.95729064941406 9499.1611328125 136.9621124267578 11703.12890625 136.9673309326172 8692.294921875 136.9720916748047 9914.9970703125 136.97671508789062 12916.056640625 136.98204040527344 10100.54296875 136.98638916015625 14989.0322265625 136.99195861816406 11513.0771484375 136.9960479736328 16600.375 137.00094604492188 17402.337890625 137.00607299804688 16890.576171875 137.01080322265625 18322.01171875 137.0154571533203 23035.849609375 137.02490234375 47381.05859375 137.0291748046875 24126.83203125 137.0348358154297 34633.65234375 137.03970336914062 37658.11328125 137.0447540283203 23853.927734375 137.06100463867188 5362230.0 137.07859802246094 34822.83203125 137.08358764648438 31958.162109375 137.0885009765625 26604.466796875 137.09298706054688 30810.802734375 137.0980987548828 24873.82421875 137.1026611328125 25838.0859375 137.10791015625 18120.126953125 137.11265563964844 17545.19140625 137.11721801757812 19553.65625 137.12242126464844 13831.56640625 137.12786865234375 12261.89453125 137.131591796875 18014.28125 137.1370849609375 11048.2412109375 137.1416778564453 11463.4765625 137.14663696289062 10519.470703125 137.15126037597656 11698.779296875 137.15655517578125 8583.3427734375 137.16094970703125 10410.525390625 137.1714630126953 6547.4326171875 137.1754608154297 9702.3212890625 137.19544982910156 5633.29931640625 137.19969177246094 8367.2880859375 138.03128051757812 9246.169921875 149.23281860351562 4335.9111328125 151.04022216796875 314470.59375 155.02720642089844 4308.8564453125 157.38536071777344 4054.80712890625 162.15977478027344 4211.1162109375 166.02706909179688 13671.84765625 191.0839080810547 8108.01708984375 191.11489868164062 12620.0244140625 191.1318817138672 12483.25390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676405 PEPMASS=363.108459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676405 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676405 SCANS=733 85.26168823242188 7688.93017578125 85.27490234375 4402.263671875 85.41473388671875 3945.654052734375 94.0344009399414 7003.93408203125 94.04072570800781 6139.94677734375 94.0522689819336 12944.8046875 94.06470489501953 14541.064453125 94.0774917602539 8195.9951171875 94.1045913696289 6919.3466796875 94.11817169189453 7345.36767578125 94.1431655883789 8697.533203125 94.17108917236328 9071.275390625 94.18048858642578 4885.357421875 94.19673919677734 4342.0439453125 99.92141723632812 4558.9091796875 119.83558654785156 3886.529296875 121.02999114990234 9374.265625 122.03724670410156 14060.748046875 124.01643371582031 11165.8857421875 130.3397674560547 4344.0029296875 131.19154357910156 4003.978271484375 131.30870056152344 3942.11865234375 131.33380126953125 4415.70361328125 131.35116577148438 7569.5732421875 131.37353515625 12013.2587890625 131.395751953125 6213.72314453125 131.4599609375 8078.4736328125 131.5025634765625 4997.73291015625 131.5467071533203 4998.38818359375 136.01686096191406 39268.6796875 136.05337524414062 6790.00830078125 137.06103515625 199192.09375 148.06275939941406 4189.087890625 151.03988647460938 19529.22265625 166.9977264404297 5645.5869140625 181.02513122558594 14022.3818359375 181.0334930419922 7894.025390625 181.0506591796875 2577107.5 181.07656860351562 17624.591796875 181.0834503173828 17171.529296875 190.7741241455078 4022.358642578125 191.1100311279297 20562.23046875 192.52566528320312 4031.379150390625 196.14990234375 5207.6689453125 196.19546508789062 7889.3251953125 196.23004150390625 12854.677734375 196.27720642089844 8385.6103515625 196.31521606445312 10942.2919921875 196.3928680419922 12107.08203125 196.47315979003906 7690.1533203125 196.546630859375 5228.97802734375 199.09732055664062 6164.76806640625 199.90663146972656 10252.65234375 206.1676483154297 4928.00048828125 206.87892150878906 4312.4208984375 209.43362426757812 5372.26513671875 250.33677673339844 3978.960205078125 271.13824462890625 8666.5556640625 271.1741638183594 4510.958984375 283.865478515625 19440.6875 284.348388671875 4714.70703125 292.66864013671875 4065.7548828125 299.318359375 3876.5908203125 324.3353576660156 5362.69970703125 324.35791015625 5318.82470703125 324.38458251953125 4023.59521484375 324.5220642089844 8664.6103515625 333.9786071777344 4096.4345703125 340.80841064453125 8801.9306640625 340.8384094238281 4118.40625 340.9938049316406 4365.34130859375 341.0489196777344 25080.908203125 341.1126708984375 5766.2685546875 341.1500549316406 4916.63037109375 354.07830810546875 4784.515625 354.1382751464844 11888.0654296875 354.2513427734375 4533.16259765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676406 PEPMASS=181.050705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676406 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676406 SCANS=729 54.91652297973633 5634.86474609375 54.91978073120117 5921.384765625 54.92596435546875 4430.203125 54.928409576416016 14325.6494140625 54.931427001953125 14897.810546875 54.934600830078125 13756.673828125 54.937294006347656 10636.4384765625 54.94040298461914 22189.150390625 54.94658279418945 18951.166015625 54.94862365722656 21347.927734375 54.952022552490234 17977.7734375 54.95557403564453 10559.23828125 54.958255767822266 23526.81640625 54.96100997924805 12938.71875 54.96320724487305 15896.5859375 54.96609115600586 19167.5234375 54.970726013183594 20264.12890625 54.97398376464844 9747.857421875 54.97847366333008 7741.82568359375 54.98219680786133 15658.7578125 54.990623474121094 19423.375 54.994224548339844 8811.1728515625 54.99837112426758 7751.966796875 55.00092697143555 8272.1220703125 55.00259780883789 10794.1259765625 55.00665283203125 9912.7001953125 55.01023864746094 11112.439453125 55.01220703125 9554.724609375 55.014862060546875 8214.6962890625 55.01878356933594 9582.4970703125 55.021759033203125 9411.544921875 55.024356842041016 10221.21484375 55.03075408935547 5231.5419921875 55.033592224121094 7871.79150390625 55.035884857177734 6392.62451171875 55.04536819458008 4023.91455078125 55.05940628051758 4218.03173828125 61.00674819946289 3902.38720703125 62.13475799560547 3587.518310546875 63.56149673461914 4215.0498046875 70.54528045654297 5238.35693359375 70.55005645751953 5961.529296875 70.55455780029297 8789.611328125 70.5585708618164 7728.4033203125 70.56301879882812 9077.7978515625 70.56713104248047 12018.9658203125 70.57552337646484 18585.103515625 70.58074951171875 7135.83642578125 70.58472442626953 9036.9677734375 70.5890121459961 11082.5146484375 70.59261322021484 10955.8369140625 70.59620666503906 8432.986328125 70.60165405273438 8784.951171875 70.60686492919922 13097.0673828125 70.61233520507812 5132.0986328125 70.6187515258789 8105.26708984375 70.6235580444336 9084.2490234375 70.6362533569336 10366.15625 70.65425872802734 9580.931640625 70.66030883789062 6797.26416015625 70.6646728515625 6334.24462890625 70.67134857177734 4744.6220703125 70.6780014038086 4673.24072265625 70.6806411743164 4594.68359375 70.68928527832031 5025.71240234375 70.72386169433594 4819.8515625 71.60089111328125 4003.1845703125 74.12105560302734 3956.502197265625 81.03495025634766 10427.6201171875 84.59101104736328 3707.046630859375 85.27659606933594 4829.91845703125 85.28353881835938 10164.8955078125 85.29276275634766 4253.5458984375 88.48767852783203 4331.85205078125 91.01927947998047 9824.005859375 92.0271224975586 10126.5458984375 93.03487396240234 33946.30078125 93.9287109375 4272.97412109375 93.9424819946289 6831.4482421875 93.94805908203125 7496.1689453125 93.95558166503906 16314.4599609375 93.96902465820312 5445.755859375 93.97588348388672 7185.28955078125 93.98182678222656 10603.6591796875 93.9991455078125 7683.74658203125 94.00212097167969 7291.55322265625 94.01347351074219 4145.01513671875 94.02880859375 7116.1767578125 94.03804016113281 4181.76953125 94.0639419555664 6032.8701171875 94.07632446289062 5403.1875 94.08621978759766 5191.408203125 95.05207061767578 4493.43408203125 103.71157836914062 4314.10986328125 105.03482818603516 22157.419921875 106.0447998046875 4061.45068359375 107.05048370361328 36026.09375 108.02198791503906 52368.5859375 108.6493148803711 4642.94189453125 109.02979278564453 56240.61328125 110.00142669677734 6544.75732421875 119.01415252685547 47142.21484375 120.21611022949219 3759.402587890625 121.02986145019531 84306.1015625 122.03765106201172 227092.984375 123.00906372070312 11861.4775390625 123.04558563232422 24644.65234375 124.01683044433594 81292.84375 125.02478790283203 13269.7529296875 131.21780395507812 9134.7783203125 131.23394775390625 6021.14599609375 131.2491912841797 9280.3115234375 131.2594757080078 8104.1806640625 131.26669311523438 4223.37548828125 131.28187561035156 5184.4482421875 131.29360961914062 8087.728515625 131.31700134277344 4414.57861328125 131.32763671875 4923.86181640625 131.3357696533203 6200.095703125 131.3600311279297 5460.57373046875 131.37779235839844 4861.08935546875 136.01695251464844 338124.75 136.05331420898438 57978.40234375 136.98680114746094 6632.42626953125 136.99148559570312 7371.24609375 136.9960174560547 10314.1455078125 137.00604248046875 9472.4111328125 137.01075744628906 11692.9482421875 137.01544189453125 13536.345703125 137.02500915527344 31697.314453125 137.02896118164062 16786.767578125 137.03469848632812 22288.748046875 137.0404052734375 16502.86328125 137.04420471191406 18419.625 137.06105041503906 3360253.5 137.07887268066406 17695.72265625 137.08323669433594 24651.275390625 137.08871459960938 15956.728515625 137.09291076660156 20077.2890625 137.0986785888672 11886.595703125 137.1026153564453 16841.787109375 137.1077423095703 12944.5908203125 137.11265563964844 10751.275390625 137.11752319335938 9126.001953125 137.1220245361328 11657.978515625 137.1275634765625 7285.74755859375 137.13189697265625 8158.36083984375 137.14215087890625 6162.62939453125 137.14620971679688 8618.4375 137.15673828125 5169.62353515625 137.1607666015625 7562.00341796875 138.0312957763672 5280.36572265625 149.14999389648438 4069.118408203125 151.04029846191406 203768.515625 166.02761840820312 11431.28125 166.99781799316406 5289.14501953125 168.04556274414062 5795.216796875 191.088134765625 8766.3466796875 191.10232543945312 10580.501953125 191.111328125 11923.912109375 191.12396240234375 10169.4765625 191.14735412597656 4371.28466796875 192.29969787597656 8033.35400390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676407 PEPMASS=363.108612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4hydroxy_3methoxy_phenyl_acetic_acid_Homovanillic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676407 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676407 SCANS=726 85.27371215820312 14742.8076171875 88.84801483154297 3617.560302734375 93.93525695800781 6224.29931640625 93.94108581542969 4993.1591796875 93.95588684082031 7544.2451171875 93.96251678466797 13930.0556640625 93.96617126464844 11889.056640625 93.97798156738281 7317.640625 93.9900131225586 8301.720703125 93.99510955810547 7722.48486328125 94.01190948486328 11196.3056640625 94.01583862304688 11526.8369140625 94.02301788330078 4463.50634765625 94.03288269042969 5430.73388671875 94.03939056396484 4746.22412109375 94.04793548583984 6892.65576171875 94.05978393554688 7390.11376953125 94.07390594482422 7325.6484375 94.08516693115234 4135.54541015625 94.10063934326172 6169.978515625 94.1126937866211 5700.736328125 97.04266357421875 3441.356689453125 122.0368881225586 4789.8662109375 124.0164566040039 7731.50390625 131.1901397705078 3701.89111328125 131.2323760986328 8990.400390625 131.24090576171875 3539.444580078125 131.27346801757812 7451.02490234375 131.2949676513672 5616.369140625 131.30580139160156 9276.9873046875 131.34153747558594 6916.17236328125 131.38929748535156 7104.17041015625 136.01687622070312 31648.37890625 136.05316162109375 11110.927734375 137.06089782714844 165670.890625 151.0402069091797 17977.009765625 173.50685119628906 4010.8994140625 175.13963317871094 3996.870849609375 181.0250701904297 16784.109375 181.0316162109375 10040.2294921875 181.0505828857422 2135839.0 181.75875854492188 5181.68017578125 191.07334899902344 7568.8173828125 191.0872039794922 14646.521484375 191.1053466796875 18136.48828125 191.1200714111328 20112.955078125 191.14334106445312 10051.859375 192.28228759765625 5804.14892578125 196.0166015625 8183.89306640625 196.0321807861328 10925.0732421875 196.06883239746094 8235.330078125 196.10899353027344 7525.947265625 196.12913513183594 10105.0595703125 196.1481475830078 8823.2177734375 196.19241333007812 10305.3779296875 196.2184600830078 3421.933349609375 196.2288055419922 4594.31982421875 196.27407836914062 7309.93115234375 196.29144287109375 5634.18603515625 196.302490234375 5243.94873046875 196.3538360595703 7319.1748046875 199.1005401611328 6059.59619140625 199.90972900390625 9424.515625 206.16600036621094 5466.23046875 229.02993774414062 4759.8544921875 260.92901611328125 6306.798828125 271.1177978515625 8411.779296875 273.6132507324219 5714.158203125 283.8641052246094 17535.609375 324.14697265625 6526.83349609375 324.3454895019531 7030.01708984375 340.80908203125 9589.412109375 341.09588623046875 27098.564453125 354.1078796386719 10386.6533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676408 PEPMASS=181.08606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_isobutyl_2_methyl_furan_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_isobutyl_2_methyl_furan_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C(O1)CC(C)C)C(=O)O INCHI=InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=OVBDZKIFGWMIEV-UHFFFAOYSA-N PUBMED=844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676408 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676408 SCANS=1650 55.00678253173828 6939.123046875 55.015377044677734 11985.99609375 55.018470764160156 20188.10546875 55.0210075378418 12243.205078125 55.03008270263672 29069.53515625 55.03578567504883 12727.3203125 55.038482666015625 19741.61328125 55.04099655151367 7800.0068359375 55.04257583618164 5557.46923828125 55.047454833984375 24106.015625 55.05069351196289 30546.44140625 55.05498123168945 10993.888671875 55.05730438232422 10914.123046875 55.06048583984375 12598.931640625 55.06330490112305 13177.9638671875 55.06510925292969 10981.4111328125 55.07068634033203 12489.662109375 55.07453918457031 8625.6787109375 55.07648468017578 3930.440673828125 55.08159255981445 14627.318359375 55.08634948730469 10624.5576171875 55.08924102783203 4293.67529296875 55.093116760253906 15720.1845703125 55.096099853515625 8424.2255859375 55.09840393066406 8364.8779296875 55.10487365722656 11571.45703125 55.10802459716797 9692.1767578125 55.11061096191406 5779.31982421875 55.11229705810547 4100.7294921875 55.1165657043457 10402.0966796875 55.119895935058594 8136.44091796875 55.1223258972168 5457.69189453125 55.12474822998047 4359.6318359375 55.128761291503906 6430.06201171875 55.134517669677734 4393.89208984375 55.139808654785156 4240.35888671875 55.15229415893555 4207.5859375 68.9580078125 3755.568115234375 69.62158203125 3457.7841796875 70.66187286376953 10952.3701171875 70.66536712646484 9421.8212890625 70.67903900146484 15854.0595703125 70.68299102783203 14039.3076171875 70.69060516357422 9834.7109375 70.6979751586914 8855.794921875 70.704345703125 17168.072265625 70.70843505859375 13506.67578125 70.71424865722656 9827.8515625 70.71969604492188 10995.6552734375 70.7227554321289 6632.337890625 70.72834777832031 6222.43017578125 70.7383041381836 9302.6826171875 70.75413513183594 7784.48974609375 70.7569580078125 6657.44873046875 70.7608413696289 4923.3388671875 70.76544189453125 6407.0634765625 70.7699966430664 7737.36962890625 70.7748794555664 6991.89892578125 70.78807830810547 5808.3916015625 70.80011749267578 3942.37255859375 80.81134796142578 4078.99267578125 85.27075958251953 3289.312744140625 85.28382873535156 11407.6298828125 88.06834411621094 3472.104736328125 94.07135009765625 4391.59033203125 94.0772705078125 4521.0556640625 94.09768676757812 10486.955078125 94.12340545654297 8634.4951171875 94.13079071044922 11891.517578125 94.14376831054688 7855.44970703125 94.15505981445312 6292.85302734375 94.16643524169922 4215.02783203125 94.18507385253906 10010.119140625 94.1982650756836 5675.51025390625 94.21165466308594 9488.2333984375 94.23809051513672 6538.89697265625 101.02325439453125 4312.18017578125 110.83041381835938 3648.73583984375 112.98578643798828 61182.02734375 115.80394744873047 3796.5205078125 131.3169708251953 7284.82373046875 131.41387939453125 6886.86181640625 131.42459106445312 4236.005859375 131.4350128173828 5175.205078125 131.4416046142578 4358.55224609375 131.45730590820312 10244.037109375 131.473876953125 4739.41748046875 131.4849395751953 6314.23095703125 131.49815368652344 5111.39501953125 131.51080322265625 6300.076171875 131.5575408935547 5086.76708984375 131.5689239501953 3940.130615234375 137.09716796875 48899.5078125 153.95904541015625 3927.021728515625 157.65362548828125 3701.873779296875 167.14669799804688 6249.47412109375 192.45509338378906 4019.87939453125 196.2953643798828 4560.8330078125 196.32398986816406 4591.6728515625 196.3379364013672 6366.21923828125 196.36854553222656 8931.9287109375 196.4147491455078 8167.2509765625 196.44061279296875 5674.46142578125 196.47515869140625 8746.31640625 196.5225830078125 5846.0146484375 196.55364990234375 10544.638671875 196.6315460205078 5190.5 196.7168426513672 3911.31640625 198.9658660888672 7045.0556640625 199.77685546875 9694.177734375 261.1609191894531 5872.00146484375 271.3515625 8589.5107421875 273.6072692871094 4395.73095703125 279.3501281738281 5891.47119140625 280.40924072265625 4628.93798828125 281.0709533691406 3848.007568359375 281.1876525878906 4167.98046875 281.29974365234375 4802.29150390625 283.86395263671875 16057.103515625 324.6876220703125 5483.66357421875 341.0325622558594 8156.00244140625 341.1330871582031 32249.478515625 341.2398986816406 5829.73828125 348.65576171875 4238.8427734375 354.41986083984375 14665.9453125 421.9969177246094 4139.88232421875 464.2866516113281 11356.65234375 482.4127197265625 6879.9326171875 565.8287963867188 7264.18017578125 573.99853515625 4194.0126953125 574.1000366210938 14424.8154296875 636.3436279296875 5388.7998046875 636.5631713867188 5519.31103515625 636.6573486328125 3688.314453125 668.5714111328125 17070.48828125 675.704833984375 4004.356201171875 701.197021484375 3957.57958984375 718.8440551757812 4376.71875 726.3165893554688 3987.620849609375 758.4453735351562 4307.09423828125 769.2278442382812 4005.351806640625 845.2587890625 11079.189453125 857.6091918945312 22357.109375 952.94482421875 4324.8095703125 1044.6480712890625 14180.2119140625 1326.26611328125 13603.4970703125 1393.3739013671875 4702.546875 1397.228271484375 10731.037109375 1415.0604248046875 4220.0546875 1417.6845703125 24386.44140625 1448.460205078125 4282.21533203125 1514.6373291015625 4274.56591796875 1515.5399169921875 4272.2177734375 1556.0986328125 4027.91259765625 1614.962890625 4039.286865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676409 PEPMASS=385.164154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_isobutyl_2_methyl_furan_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_isobutyl_2_methyl_furan_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C(O1)CC(C)C)C(=O)O INCHI=InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=OVBDZKIFGWMIEV-UHFFFAOYSA-N PUBMED=844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676409 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676409 SCANS=1627 95.28152465820312 4380.69677734375 97.90006256103516 3511.114501953125 99.44308471679688 3927.314697265625 101.35867309570312 4605.89599609375 110.24198150634766 3570.269775390625 112.77943420410156 2989.8125 117.72639465332031 3539.844482421875 120.77383422851562 4599.455078125 131.30528259277344 5046.4267578125 131.73638916015625 5720.02294921875 131.7477569580078 8740.3369140625 131.7655487060547 5438.58740234375 131.77757263183594 6003.1923828125 131.78610229492188 6413.93212890625 131.79544067382812 9067.0009765625 131.8079376220703 9608.2783203125 131.85482788085938 8618.626953125 137.09689331054688 13442.2861328125 140.2796173095703 3851.33203125 143.84683227539062 3704.564208984375 152.9889678955078 4620.85205078125 173.65184020996094 5527.8525390625 175.89096069335938 4894.7763671875 177.77764892578125 3692.970947265625 180.1768798828125 3691.807373046875 181.08692932128906 79526.125 186.4318389892578 4050.39404296875 192.3391571044922 5086.39013671875 192.4122314453125 7539.37890625 195.68016052246094 3681.562744140625 196.7881317138672 10315.7705078125 196.85903930664062 12079.333984375 196.8729248046875 8870.6875 196.92062377929688 6636.88427734375 196.9381866455078 8676.5205078125 196.9646453857422 8040.8486328125 196.99993896484375 6201.73876953125 197.01783752441406 7074.11181640625 198.9403533935547 5012.10595703125 199.3762664794922 4505.5791015625 199.75848388671875 8366.4580078125 206.33489990234375 6615.8037109375 211.80657958984375 4077.343994140625 248.96131896972656 21839.69140625 249.07373046875 24304.341796875 261.1441345214844 6936.82861328125 271.33056640625 10694.119140625 273.609130859375 6472.90869140625 278.2355651855469 4592.71826171875 278.70025634765625 4205.744140625 280.5846862792969 4164.8359375 280.8822326660156 4221.45458984375 281.6956787109375 3598.416259765625 283.8620910644531 10992.0732421875 305.09423828125 4269.1533203125 316.94598388671875 15716.810546875 317.0595703125 8699.6689453125 325.4087219238281 5687.18798828125 340.8821716308594 4670.0380859375 340.9500427246094 7891.13330078125 341.0547180175781 16967.033203125 341.0932922363281 15692.123046875 354.390380859375 12617.4296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676410 PEPMASS=385.163391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_isobutyl_2_methyl_furan_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_isobutyl_2_methyl_furan_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C(O1)CC(C)C)C(=O)O INCHI=InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=OVBDZKIFGWMIEV-UHFFFAOYSA-N PUBMED=844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676410 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676410 SCANS=1754 97.54430389404297 3934.97119140625 97.78861999511719 3619.926025390625 112.9857406616211 7187.3857421875 131.3544158935547 5510.61083984375 131.36865234375 6828.72998046875 131.39833068847656 6132.400390625 131.41275024414062 8254.578125 131.42506408691406 3873.638671875 131.4461669921875 8205.4140625 131.4750518798828 7137.5947265625 131.51934814453125 5808.83447265625 131.56231689453125 4964.748046875 137.09732055664062 22504.552734375 137.89659118652344 4334.7900390625 147.7712860107422 3900.71875 156.79220581054688 3887.6943359375 167.1200714111328 4786.896484375 171.13458251953125 3971.784423828125 181.0869903564453 112958.578125 192.44000244140625 6273.05712890625 196.1969451904297 6855.74072265625 196.2186279296875 8679.6220703125 196.26174926757812 6736.1650390625 196.2737274169922 3297.618408203125 196.30233764648438 11641.890625 196.35073852539062 4204.60107421875 196.36448669433594 6616.298828125 196.4181365966797 7889.1630859375 196.44334411621094 5565.3388671875 196.48016357421875 5386.32958984375 198.97067260742188 5437.685546875 199.77932739257812 9501.814453125 232.09140014648438 4402.669921875 240.8270721435547 4786.8310546875 248.9602813720703 53893.76953125 249.0745086669922 22479.994140625 261.1283874511719 8830.25390625 271.3697814941406 8322.208984375 283.8634948730469 16018.7138671875 296.583984375 4990.10205078125 299.7920227050781 4022.516845703125 302.8385009765625 4094.38671875 316.9471435546875 25596.83984375 317.0615234375 6844.88330078125 324.40875244140625 5281.9404296875 324.48516845703125 6452.56640625 324.6878356933594 5028.91552734375 341.0251159667969 5293.0078125 341.06573486328125 10840.9033203125 341.12615966796875 24683.97265625 341.1793212890625 9594.1005859375 354.4263916015625 9173.294921875 380.9790954589844 4099.9619140625 384.683349609375 6206.158203125 398.2785949707031 3964.016357421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676411 PEPMASS=181.08667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_isobutyl_2_methyl_furan_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_isobutyl_2_methyl_furan_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C(O1)CC(C)C)C(=O)O INCHI=InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=OVBDZKIFGWMIEV-UHFFFAOYSA-N PUBMED=844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676411 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676411 SCANS=1796 54.839839935302734 6471.3798828125 54.84193801879883 7677.64892578125 54.845767974853516 11444.46484375 54.84855651855469 9276.224609375 54.851341247558594 15120.21875 54.85349655151367 19540.818359375 54.8583869934082 18878.28125 54.86481857299805 28754.517578125 54.87144470214844 30686.923828125 54.87627029418945 11219.53125 54.87834167480469 18113.984375 54.88129806518555 8245.4990234375 54.88411331176758 20531.33203125 54.88829040527344 22632.404296875 54.891029357910156 11981.306640625 54.89493942260742 12549.5673828125 54.898223876953125 10741.744140625 54.902137756347656 12575.384765625 54.90599060058594 11085.2109375 54.91044998168945 14869.251953125 54.91117477416992 14655.51953125 54.91535186767578 7483.3388671875 54.919090270996094 13453.1328125 54.92393112182617 9832.1142578125 54.9307746887207 13246.994140625 54.93669891357422 6197.0615234375 54.93933868408203 8070.58935546875 54.9429817199707 10255.849609375 54.94843292236328 7533.6025390625 54.95110321044922 6430.97021484375 54.95479202270508 8070.49951171875 54.966522216796875 6508.578125 54.97837448120117 4739.787109375 57.673095703125 3875.8466796875 66.33245086669922 3672.9150390625 70.44727325439453 6805.439453125 70.45037841796875 10429.865234375 70.45565795898438 8881.7509765625 70.46035766601562 7330.861328125 70.4641342163086 7995.03955078125 70.46733093261719 15451.6123046875 70.47328186035156 9166.5673828125 70.47539520263672 9067.29296875 70.48023986816406 13985.5546875 70.48377227783203 6746.2802734375 70.48673248291016 11085.822265625 70.49152374267578 6098.2548828125 70.49512481689453 8734.279296875 70.50263214111328 13736.2939453125 70.51524353027344 12491.2275390625 70.52118682861328 8989.12890625 70.53251647949219 8828.1396484375 70.53704833984375 10535.55859375 70.54121398925781 8543.70703125 70.55008697509766 5521.07177734375 70.55443572998047 7890.97802734375 70.5580062866211 4532.6865234375 70.57182312011719 7808.4453125 85.28042602539062 7045.6572265625 85.28807830810547 4164.177734375 85.29309844970703 13276.1455078125 85.307373046875 4709.08984375 93.78469848632812 4697.740234375 93.79093170166016 6709.9560546875 93.8108901977539 9364.9921875 93.81749725341797 13165.302734375 93.83023071289062 8629.712890625 93.83524322509766 4773.6630859375 93.84093475341797 8840.3291015625 93.85688018798828 6887.65625 93.86568450927734 7948.00732421875 93.88362884521484 8078.818359375 93.89212036132812 5005.423828125 93.91127014160156 6200.20849609375 93.92549133300781 5646.99853515625 93.93856811523438 5805.32666015625 93.94475555419922 5794.56689453125 93.97056579589844 5827.6376953125 93.97736358642578 4337.27685546875 112.98562622070312 80044.5078125 131.0097198486328 3562.873046875 131.0239715576172 7928.5341796875 131.03321838378906 7471.29541015625 131.0522918701172 8269.1318359375 131.06297302246094 6092.30810546875 131.07525634765625 5745.9814453125 131.0890655517578 6183.796875 131.1359100341797 5351.62060546875 137.09713745117188 124470.96875 137.9027557373047 4814.59033203125 171.19537353515625 4426.14990234375 191.0248565673828 5118.46484375 191.04917907714844 9119.2578125 191.10842895507812 40657.15625 191.1809844970703 8234.6162109375 191.2400665283203 4623.107421875 191.2706756591797 4681.07373046875 192.4213409423828 6874.30712890625 195.70126342773438 6841.79541015625 195.7209930419922 10745.9853515625 195.7574005126953 11652.2900390625 195.77786254882812 3743.885009765625 195.79934692382812 8311.8046875 195.83839416503906 9373.021484375 195.88185119628906 8334.916015625 195.9120635986328 6595.00146484375 195.94381713867188 5143.57275390625 195.96910095214844 6368.10107421875 198.9927520751953 6251.30712890625 199.806640625 7716.39697265625 240.35586547851562 4716.6357421875 261.15478515625 8277.119140625 271.3424072265625 11057.2392578125 282.8079528808594 4641.9755859375 283.862548828125 15608.640625 285.40380859375 3733.638916015625 289.64251708984375 4127.64990234375 321.54241943359375 4116.4228515625 323.48175048828125 4346.53564453125 323.5202331542969 6593.5986328125 323.64801025390625 7076.7412109375 323.7400207519531 6246.2548828125 323.84417724609375 5403.85986328125 341.10260009765625 10232.9267578125 341.1728210449219 28525.68359375 341.287109375 5230.11865234375 349.37982177734375 7014.9169921875 354.40972900390625 13278.6201171875 384.5865783691406 5113.654296875 384.71392822265625 4464.8251953125 385.3892822265625 3552.90478515625 464.2735900878906 7706.50048828125 477.0328369140625 3917.00537109375 482.3885498046875 10541.3466796875 574.0817260742188 17881.90625 634.5870361328125 4493.85009765625 668.556640625 22562.068359375 684.7813720703125 7079.87060546875 795.9551391601562 5341.03466796875 857.5763549804688 22762.56640625 922.7662353515625 5018.353515625 1044.6136474609375 18293.162109375 1118.9580078125 5942.98974609375 1301.327392578125 4711.34326171875 1325.89404296875 9505.1181640625 1417.6256103515625 28492.107421875 1500.82568359375 4071.87939453125 1598.180908203125 5189.5927734375 1627.4925537109375 4144.02880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676412 PEPMASS=385.162842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_isobutyl_2_methyl_furan_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_isobutyl_2_methyl_furan_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C(O1)CC(C)C)C(=O)O INCHI=InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12) INCHIAUX=OVBDZKIFGWMIEV-UHFFFAOYSA-N PUBMED=844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676412 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676412 SCANS=1785 98.41949462890625 4577.51171875 103.16832733154297 3701.145263671875 108.04972076416016 4413.99169921875 112.98566436767578 31501.3515625 118.68643951416016 4412.283203125 122.67591094970703 4094.0546875 131.0360565185547 3849.718994140625 131.05426025390625 10623.849609375 131.07000732421875 5788.44287109375 131.0797119140625 6823.03271484375 131.09681701660156 10461.6748046875 131.14012145996094 4982.47705078125 131.14974975585938 6591.91943359375 131.16632080078125 4780.68994140625 131.19334411621094 6070.7578125 131.3148193359375 6092.021484375 134.661865234375 4464.064453125 137.09689331054688 11079.013671875 141.2373504638672 4310.6708984375 146.33653259277344 3803.49951171875 148.8082275390625 4021.447265625 151.6293487548828 3830.3681640625 155.3123016357422 3964.669921875 169.90501403808594 4284.080078125 171.80577087402344 5178.31640625 172.564208984375 3586.982666015625 181.0868377685547 61362.88671875 189.19540405273438 3701.08642578125 192.42529296875 6313.43115234375 194.2633819580078 3918.4013671875 195.71775817871094 5365.4140625 195.7593994140625 7768.5068359375 195.77621459960938 5941.57958984375 195.79507446289062 5369.25732421875 195.8094024658203 5825.8720703125 195.82763671875 11080.2861328125 195.86209106445312 4343.7314453125 195.88441467285156 6448.17236328125 195.92701721191406 9152.673828125 195.966796875 6236.857421875 196.00881958007812 6333.1513671875 196.08709716796875 5081.21826171875 197.12969970703125 3946.015380859375 198.99334716796875 6029.16552734375 199.8063507080078 7502.22314453125 203.26397705078125 4791.224609375 248.96006774902344 112510.90625 249.07421875 27668.001953125 252.26144409179688 3745.122314453125 261.1600646972656 5603.7626953125 266.7934875488281 3706.42236328125 271.1957702636719 4556.24462890625 271.3499755859375 8513.453125 281.12017822265625 4448.29736328125 283.8626403808594 11437.607421875 291.0767517089844 4029.90576171875 297.1651306152344 4188.62744140625 316.9472961425781 65939.0078125 317.0607604980469 5038.65283203125 323.5613708496094 5519.71142578125 323.5931701660156 4105.4169921875 323.6622314453125 6672.26318359375 323.77392578125 4125.6044921875 323.9021911621094 3799.5400390625 323.925048828125 3635.7265625 323.9897766113281 5005.2001953125 341.104248046875 7201.21142578125 341.1748962402344 16023.6220703125 354.4178466796875 9982.0390625 363.6646423339844 4139.2294921875 464.2880859375 8202.78515625 482.4031677246094 9637.4267578125 534.8278198242188 4549.884765625 574.0995483398438 18269.638671875 605.6130981445312 5252.40283203125 634.5824584960938 6763.4736328125 668.5680541992188 19208.255859375 713.12353515625 5095.44775390625 844.9959716796875 3737.46533203125 845.3268432617188 9422.8525390625 857.600341796875 25033.607421875 898.1524658203125 5162.93505859375 982.895751953125 3571.286376953125 1044.634765625 16074.81640625 1085.398193359375 6078.39599609375 1295.59228515625 4358.861328125 1325.645751953125 10152.9248046875 1397.358642578125 6792.28564453125 1417.6614990234375 27891.1328125 1445.3209228515625 4708.4140625 1625.0096435546875 4712.02734375 1760.6683349609375 5231.4921875 1762.7841796875 18820.8359375 1764.1336669921875 6538.55615234375 1765.0328369140625 4883.91162109375 1857.124267578125 24860.8828125 1901.9365234375 11002.9912109375 1929.6142578125 14177.93359375 1973.486083984375 4887.97265625 1988.9700927734375 4996.02587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676413 PEPMASS=263.128021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676413 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676413 SCANS=1899 69.60643768310547 3946.29833984375 70.6800765991211 3861.091552734375 70.68617248535156 8658.25390625 70.69102478027344 3449.595947265625 70.6937484741211 9352.1845703125 70.69989013671875 10132.6279296875 70.70359802246094 10922.5625 70.70757293701172 4693.64306640625 70.71080780029297 10770.3994140625 70.71807861328125 11670.896484375 70.7254638671875 17439.69140625 70.73240661621094 6674.966796875 70.73737335205078 7423.6025390625 70.74372863769531 8059.59423828125 70.74938201904297 7776.48681640625 70.75202941894531 9308.6015625 70.75838470458984 14202.2861328125 70.76382446289062 8239.857421875 70.76737976074219 5535.08154296875 70.77597045898438 8359.2861328125 70.78048706054688 7755.6875 70.784423828125 7537.94677734375 70.7965087890625 5233.3076171875 70.8077621459961 5170.0322265625 70.81401824951172 8185.1884765625 82.087890625 4051.368896484375 85.12052917480469 4473.8134765625 85.29449462890625 4398.19580078125 85.3077163696289 9520.6767578125 85.32127380371094 3554.93359375 94.10150909423828 4727.5595703125 94.11882019042969 4316.81591796875 94.12773895263672 9328.498046875 94.13555908203125 10619.7158203125 94.13970947265625 8033.68408203125 94.15045928955078 8816.4462890625 94.16108703613281 4504.89111328125 94.18186950683594 7246.58349609375 94.18758392333984 6190.5927734375 94.19441986083984 6076.9140625 94.19998931884766 6432.2763671875 94.20762634277344 8604.537109375 94.21611022949219 11556.669921875 94.2418441772461 7187.07666015625 94.26812744140625 5353.68212890625 94.29228973388672 4805.81298828125 94.3112564086914 4535.765625 97.36241912841797 3653.173095703125 101.51620483398438 3668.755615234375 109.10108184814453 3845.34814453125 115.38817596435547 4114.94287109375 131.1619873046875 8371.626953125 131.4447479248047 5983.93603515625 131.47276306152344 8316.2470703125 131.47988891601562 5461.68212890625 131.49148559570312 9908.615234375 131.52761840820312 4253.5146484375 131.55038452148438 8542.736328125 131.56419372558594 6955.53759765625 131.60317993164062 5176.2666015625 131.6462860107422 4734.4921875 138.01449584960938 4973.77099609375 139.07632446289062 4649.52734375 147.17855834960938 3365.8193359375 150.11953735351562 4989.67041015625 153.09178161621094 8642.5654296875 189.85821533203125 4535.73388671875 192.20118713378906 8072.94189453125 196.38746643066406 12448.072265625 196.4177703857422 7222.08837890625 196.4681854248047 11123.435546875 196.5000762939453 8454.0341796875 196.54176330566406 8320.2578125 196.60987854003906 5274.72265625 196.6905975341797 7512.13623046875 196.76844787597656 4156.2470703125 199.04782104492188 5408.478515625 199.0966033935547 7589.5830078125 199.85110473632812 4301.6416015625 199.92471313476562 8867.2177734375 202.2550048828125 4017.56005859375 235.9199676513672 4702.10498046875 255.02700805664062 3959.461181640625 260.9368896484375 6230.4755859375 260.9958190917969 5443.2490234375 263.7604064941406 4130.2392578125 271.032958984375 9536.6796875 283.86151123046875 13816.0400390625 284.5740661621094 4252.2353515625 298.9070739746094 4568.5263671875 324.78277587890625 5642.48095703125 324.92156982421875 5842.82763671875 340.70458984375 4268.04248046875 340.817626953125 9287.2919921875 341.2289733886719 25947.310546875 341.28753662109375 5098.9111328125 354.00091552734375 12200.916015625 359.0030517578125 3923.529052734375 407.27056884765625 4038.345947265625 450.4115295410156 4101.88232421875 455.9347229003906 3771.56396484375 463.88623046875 9360.5654296875 481.8387145996094 8694.6884765625 528.2564697265625 4517.6708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676414 PEPMASS=527.264526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676414 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676414 SCANS=1111 139.07643127441406 58419.3359375 151.07618713378906 150893.890625 152.08474731445312 42771.08984375 153.09165954589844 207717.796875 171.71112060546875 16338.763671875 196.50564575195312 37549.828125 196.5308837890625 47980.1640625 196.56350708007812 31576.49609375 196.5921173095703 41743.08984375 196.6203155517578 28442.03125 196.65994262695312 28290.236328125 196.6939239501953 46094.49609375 196.7282257080078 27303.41796875 196.74046325683594 22045.09765625 196.7714385986328 28781.46484375 196.8066864013672 20536.029296875 199.91734313964844 42378.5859375 201.12806701660156 81314.5390625 204.11532592773438 99358.21875 219.13839721679688 403832.59375 222.54417419433594 19368.958984375 227.00152587890625 13508.837890625 260.9374084472656 32180.837890625 263.1282958984375 4287975.5 270.9853515625 41753.15234375 282.2037048339844 16328.75390625 283.8620910644531 63488.140625 324.86419677734375 27677.6171875 324.97113037109375 17088.451171875 325.02484130859375 20542.123046875 340.81353759765625 42021.98828125 341.11199951171875 113715.8203125 341.1690673828125 18794.380859375 353.9432067871094 51184.921875 359.3955078125 16294.677734375 364.7681884765625 19328.521484375 410.4941101074219 24210.072265625 449.6175537109375 18734.326171875 450.6892395019531 17317.734375 463.8873291015625 40107.6875 474.16741943359375 17359.5234375 481.7523193359375 40025.26953125 487.7488708496094 15523.548828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676415 PEPMASS=549.246216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676415 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676415 SCANS=1109 144.38955688476562 3951.76171875 153.09327697753906 5722.57666015625 161.0973663330078 5018.5048828125 166.9980926513672 4881.9052734375 178.0993194580078 13811.40234375 192.1705322265625 8365.01953125 196.51609802246094 7736.5146484375 196.54702758789062 6116.46728515625 196.60765075683594 5658.65185546875 196.66024780273438 4403.11767578125 196.6839141845703 8859.7646484375 196.7550811767578 12350.0478515625 196.7762451171875 4797.78271484375 196.83998107910156 5382.068359375 196.8919677734375 4952.19921875 196.96377563476562 6562.1630859375 197.3636932373047 3571.765380859375 199.08413696289062 6452.11083984375 199.91856384277344 9100.2060546875 201.1278076171875 34444.28515625 203.1080322265625 19146.677734375 204.11546325683594 37485.734375 215.1055908203125 8124.56396484375 219.1385040283203 158047.953125 241.1202392578125 20558.76171875 243.10304260253906 10269.6357421875 244.1107177734375 6000.01806640625 245.11834716796875 4978.4814453125 259.130859375 8335.5537109375 260.9319152832031 9160.6611328125 263.1283874511719 304512.6875 267.0995788574219 198763.265625 270.0882263183594 5417.6142578125 270.9922180175781 12503.732421875 273.1082458496094 4370.26611328125 279.8545837402344 4265.7080078125 280.3988952636719 3825.38037109375 281.6525573730469 4197.70703125 283.3759765625 4425.2783203125 283.86212158203125 14936.2841796875 285.110107421875 417497.0 316.5897521972656 4351.27734375 318.1077880859375 14306.29296875 324.9908142089844 6388.5927734375 325.234375 6057.93603515625 340.8128662109375 7107.9462890625 340.85223388671875 3830.210693359375 341.13409423828125 26448.052734375 353.9493713378906 15745.6123046875 414.20733642578125 5437.7568359375 438.20367431640625 10186.4248046875 439.1969299316406 5036.73828125 463.8828430175781 10514.2646484375 481.7593688964844 9092.32421875 555.204345703125 4494.11767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676416 PEPMASS=263.128418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676416 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676416 SCANS=1057 62.047916412353516 3720.54638671875 65.98079681396484 4460.49365234375 70.4526596069336 9340.9296875 70.45924377441406 11583.291015625 70.46460723876953 6030.189453125 70.47014617919922 19293.634765625 70.4733657836914 11844.9814453125 70.47573852539062 11275.3056640625 70.48252868652344 14005.939453125 70.48687744140625 5701.1875 70.49469757080078 4877.3955078125 70.50120544433594 8128.94580078125 70.50861358642578 11814.779296875 70.51753997802734 9329.611328125 70.521240234375 7912.29296875 70.52632904052734 5949.71484375 70.53441619873047 6508.6591796875 70.53962707519531 9239.5927734375 70.55070495605469 7182.2998046875 70.55707550048828 7729.8154296875 70.56288146972656 5847.51171875 70.57396697998047 5625.43310546875 70.5803451538086 4434.4560546875 70.5852279663086 4633.1279296875 70.61519622802734 3874.908447265625 82.0179443359375 3821.62158203125 83.92919921875 3469.528076171875 85.28375244140625 11799.5478515625 85.73773193359375 4201.146484375 93.7916488647461 6658.1630859375 93.82102966308594 13487.265625 93.833984375 10384.5498046875 93.85640716552734 4415.953125 93.86429595947266 7222.5673828125 93.87226104736328 11155.4140625 93.91693878173828 5929.30615234375 93.922119140625 6798.58642578125 93.94318389892578 5605.84912109375 93.94820404052734 7311.1220703125 93.95842742919922 7068.0576171875 93.97430419921875 4892.189453125 100.57678985595703 3886.706787109375 111.04557800292969 7637.78564453125 125.06060028076172 4826.685546875 131.03929138183594 10072.5 131.07025146484375 5484.45166015625 131.0846405029297 7253.57177734375 131.0948944091797 5025.06298828125 131.11300659179688 6612.97607421875 131.12799072265625 5081.4423828125 131.14744567871094 10562.259765625 131.18634033203125 5934.69580078125 135.08155822753906 4715.73681640625 136.0527801513672 9316.626953125 136.92074584960938 3726.5322265625 137.09735107421875 10116.5419921875 138.06907653808594 7118.7978515625 139.07675170898438 5012.0419921875 142.06375122070312 4067.6142578125 142.7163848876953 3740.260009765625 152.08413696289062 80729.7734375 153.09225463867188 23531.408203125 158.84385681152344 3619.048095703125 163.0767059326172 10848.123046875 167.01487731933594 4976.4794921875 173.87506103515625 3805.034423828125 186.10488891601562 23388.39453125 192.18099975585938 6157.46337890625 195.6608123779297 4525.81640625 195.70445251464844 6497.0654296875 195.73069763183594 9835.4921875 195.76507568359375 7227.02294921875 195.80889892578125 10546.7900390625 195.86630249023438 5820.96728515625 195.9031982421875 8569.806640625 195.9215087890625 5990.275390625 195.9813232421875 7848.19921875 196.00132751464844 6517.509765625 196.05824279785156 4948.4296875 196.08053588867188 5976.79052734375 199.1109619140625 5511.998046875 199.9468994140625 10590.388671875 201.12831115722656 317516.125 203.12721252441406 3396.4453125 204.11529541015625 311972.34375 206.1925811767578 7068.4228515625 219.13865661621094 783513.9375 235.3941650390625 4763.4736328125 245.1177520751953 83136.8046875 271.0062255859375 12337.630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676417 PEPMASS=527.264526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676417 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676417 SCANS=1089 136.93064880371094 13410.3310546875 139.07652282714844 38630.10546875 151.07606506347656 95793.8828125 153.09182739257812 144513.765625 173.43759155273438 15302.619140625 195.6529541015625 29359.876953125 195.6657257080078 32506.765625 195.70993041992188 20320.54296875 195.74539184570312 28388.77734375 195.81214904785156 34871.921875 195.85989379882812 18220.81640625 195.88174438476562 22075.380859375 199.94920349121094 34508.69921875 201.12753295898438 65944.2421875 203.105712890625 20130.927734375 204.11477661132812 73455.7109375 206.189208984375 17362.197265625 219.1384735107422 291010.0 236.41835021972656 13691.703125 244.7711181640625 12386.435546875 252.029296875 12388.9423828125 260.96026611328125 18942.34375 263.1283874511719 3241064.75 271.0009460449219 22494.3203125 279.2966003417969 14869.95703125 279.8984375 17777.01171875 283.86224365234375 42965.1796875 323.4104309082031 20565.04296875 323.5900573730469 20599.830078125 326.58990478515625 14437.08203125 340.7181091308594 11816.005859375 340.7392578125 11828.9736328125 340.8429870605469 36047.4765625 341.1275329589844 23818.19140625 341.1749267578125 85117.28125 341.22607421875 13064.20703125 341.2869873046875 19565.796875 349.0465087890625 16743.1015625 353.7272644042969 24555.802734375 353.9423828125 21786.607421875 463.9270324707031 20015.7109375 466.1670227050781 15239.8896484375 481.47637939453125 23150.326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676418 PEPMASS=549.245789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676418 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676418 SCANS=1096 155.23814392089844 3519.1708984375 157.31057739257812 3748.020751953125 161.09286499023438 4016.106689453125 178.09912109375 7567.0 178.37742614746094 4129.32275390625 179.99053955078125 4113.48876953125 184.3485107421875 3925.4638671875 192.206298828125 4855.10205078125 195.6433868408203 10070.060546875 195.65481567382812 10679.720703125 195.7245330810547 7159.88330078125 195.7350616455078 8829.048828125 195.75579833984375 5770.82177734375 195.79644775390625 7492.37451171875 195.8241424560547 5845.20703125 195.84375 6575.875 195.86387634277344 7273.54638671875 195.9056396484375 4521.30908203125 195.92529296875 7102.5966796875 196.00657653808594 4326.11962890625 199.110107421875 5446.13037109375 199.94879150390625 6767.64306640625 201.12759399414062 28985.21875 203.1070556640625 6190.3701171875 204.1155548095703 27608.05859375 206.19911193847656 5842.056640625 215.10731506347656 8153.3359375 218.1321258544922 4685.66650390625 219.13853454589844 105506.1015625 241.12074279785156 18509.208984375 242.0556182861328 3392.79052734375 243.1010284423828 5883.41064453125 256.29901123046875 4343.91259765625 259.1312561035156 4607.96044921875 260.9685974121094 6689.5068359375 263.12860107421875 184793.796875 267.0995178222656 128925.125 271.0124816894531 5340.65185546875 271.0384521484375 8234.912109375 273.1100158691406 8128.4560546875 281.9718322753906 5239.53662109375 283.8634033203125 17797.703125 285.1102600097656 255493.25 318.1080017089844 9223.865234375 323.38348388671875 5089.52490234375 323.40960693359375 4284.52783203125 323.5490417480469 7911.1953125 323.74114990234375 5048.71728515625 340.8582763671875 6999.0478515625 341.14697265625 5597.07958984375 341.1936340332031 25589.498046875 354.0155029296875 8719.587890625 410.8908996582031 5459.6962890625 438.2032470703125 6319.79296875 463.94189453125 10221.59765625 470.2089538574219 4927.2314453125 481.8116455078125 5642.43505859375 481.86151123046875 5748.255859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676419 PEPMASS=263.128357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676419 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676419 SCANS=1090 61.95722961425781 4254.64111328125 66.39297485351562 3437.29833984375 68.31421661376953 4233.3349609375 70.41549682617188 9033.97265625 70.41893005371094 9667.1318359375 70.42605590820312 6612.587890625 70.43351745605469 12321.427734375 70.4363784790039 16526.2109375 70.44312286376953 14033.7724609375 70.454833984375 8454.13671875 70.47496032714844 9821.3671875 70.47736358642578 12567.7470703125 70.4825668334961 9121.19140625 70.48780822753906 15894.9873046875 70.49663543701172 8444.0546875 70.5024185180664 7207.91796875 70.51838684082031 10048.7890625 70.53103637695312 6042.86962890625 70.53652954101562 5380.759765625 70.54841613769531 7349.1748046875 70.56255340576172 5405.29638671875 70.56535339355469 4308.39501953125 70.58468627929688 4787.2197265625 76.83894348144531 3573.40283203125 85.24239349365234 4055.24267578125 85.2839584350586 4846.66552734375 85.29793548583984 12750.3857421875 92.74574279785156 3894.60693359375 93.76750183105469 9904.798828125 93.77242279052734 12009.615234375 93.7834243774414 9176.48046875 93.7907943725586 5085.490234375 93.82525634765625 7418.50927734375 93.83534240722656 14253.173828125 93.86481475830078 8835.55859375 93.8919448852539 7125.2744140625 93.89974212646484 3911.374267578125 93.95712280273438 4951.716796875 107.18290710449219 3888.93896484375 111.04552459716797 8063.24853515625 112.65473937988281 3775.2705078125 116.16189575195312 4885.9345703125 125.06107330322266 8278.810546875 126.78074645996094 4781.54443359375 130.95420837402344 4832.25830078125 130.964111328125 9518.8486328125 130.97177124023438 6114.55322265625 130.99424743652344 5619.39990234375 131.00804138183594 6292.85693359375 131.0518035888672 11478.2841796875 131.08786010742188 5693.845703125 131.10186767578125 5413.4013671875 131.14739990234375 5459.27783203125 131.16490173339844 4287.71630859375 136.05191040039062 6552.7880859375 137.0974884033203 8488.2080078125 139.07667541503906 6302.744140625 145.14012145996094 3698.68896484375 151.0762481689453 9105.14453125 152.084228515625 70891.40625 153.09222412109375 24441.98828125 161.0970001220703 7502.1689453125 163.0762939453125 8601.27734375 167.0455322265625 6107.4248046875 173.447021484375 5034.95361328125 186.1046142578125 22510.279296875 192.18504333496094 7757.04052734375 195.62286376953125 7759.37109375 195.63497924804688 7099.798828125 195.70144653320312 9117.060546875 195.7330322265625 6533.994140625 195.76675415039062 3264.0439453125 195.78323364257812 6451.37939453125 195.8221435546875 10283.06640625 195.87376403808594 6936.65966796875 195.9513702392578 8190.2822265625 196.70602416992188 3861.0654296875 199.1411895751953 5437.33203125 199.9835968017578 6992.17724609375 201.12828063964844 230194.796875 204.1152801513672 216676.359375 205.81350708007812 4368.16455078125 206.2290802001953 6502.44775390625 209.39405822753906 3909.004150390625 219.1386260986328 567665.3125 245.1181182861328 63171.63671875 250.94142150878906 4237.47607421875 261.0098876953125 7490.37646484375 271.00787353515625 10183.068359375 272.78118896484375 4066.443603515625 273.6101379394531 5683.97705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676420 PEPMASS=527.264526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676420 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676420 SCANS=1120 139.07650756835938 36282.32421875 151.07586669921875 85433.7890625 152.04661560058594 16126.3984375 153.09176635742188 90707.3671875 161.71893310546875 9454.947265625 187.80760192871094 12470.7958984375 192.0792236328125 11241.1748046875 195.56996154785156 25151.669921875 195.5935821533203 15058.759765625 195.6335906982422 18348.44140625 195.65406799316406 28682.244140625 195.69139099121094 21723.28515625 195.71487426757812 9121.5087890625 195.73171997070312 25815.380859375 195.75010681152344 18312.396484375 195.77740478515625 10456.857421875 195.7881317138672 12127.748046875 195.81141662597656 21740.228515625 195.82980346679688 20613.029296875 195.89076232910156 18085.318359375 199.1431121826172 16015.037109375 199.98287963867188 22721.439453125 201.12789916992188 54339.234375 204.115478515625 67147.2578125 207.74191284179688 10627.462890625 219.13856506347656 252324.671875 263.1283264160156 2656332.25 270.8631896972656 16875.14453125 280.5390625 12695.3857421875 280.70318603515625 15086.7021484375 283.8628845214844 44599.5078125 323.4436340332031 17442.08984375 340.90374755859375 27404.34765625 341.1829528808594 60958.76171875 341.2866516113281 15250.890625 343.5435791015625 12503.96484375 349.0559997558594 15466.4521484375 351.0921325683594 12107.099609375 353.7826843261719 18708.51171875 353.86749267578125 21272.23828125 354.62109375 14071.9169921875 464.01214599609375 25378.11328125 475.12066650390625 24269.970703125 481.6525573730469 14542.5205078125 531.373779296875 12069.63671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676421 PEPMASS=549.24585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676421 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676421 SCANS=1127 178.09967041015625 19867.6875 192.17120361328125 4236.775390625 193.26031494140625 3482.41162109375 195.56039428710938 4844.5556640625 195.59674072265625 10277.3251953125 195.6392059326172 8564.912109375 195.67315673828125 5907.68310546875 195.69158935546875 9045.328125 195.71832275390625 5452.59228515625 195.7357940673828 5268.0166015625 195.7582244873047 9259.353515625 195.82183837890625 9731.2333984375 195.90469360351562 7003.16748046875 196.06658935546875 4700.59326171875 199.1398162841797 7927.54541015625 199.98223876953125 9075.619140625 201.09091186523438 5017.96923828125 201.12806701660156 35592.89453125 203.10545349121094 14241.7314453125 204.11534118652344 32273.98828125 215.10675048828125 6508.4326171875 219.13868713378906 149949.859375 235.1136932373047 5421.03173828125 241.12075805664062 21376.4453125 243.10096740722656 9064.6298828125 258.0884094238281 4029.511474609375 259.13116455078125 10348.7861328125 260.9945068359375 5291.5234375 261.02117919921875 5888.34619140625 263.12841796875 233796.125 267.099609375 190363.796875 269.3468933105469 4280.07861328125 270.9853820800781 6631.6123046875 273.1087341308594 7571.3818359375 273.61212158203125 5107.89599609375 279.6754150390625 4318.6298828125 281.6084899902344 4188.36279296875 283.86370849609375 16605.79296875 285.1102294921875 355231.53125 318.10748291015625 8795.98046875 323.4637145996094 5405.56787109375 323.6040954589844 5396.92431640625 323.7508544921875 3992.89794921875 340.87786865234375 5820.162109375 340.8924865722656 5751.599609375 341.1980895996094 25954.216796875 341.2948913574219 4288.8330078125 353.88763427734375 5805.791015625 353.9547119140625 9906.8916015625 384.4666748046875 4697.55224609375 463.9953308105469 6360.15673828125 481.74993896484375 5079.06396484375 496.9741516113281 4402.283203125 546.8585205078125 4769.734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676422 PEPMASS=263.129364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676422 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676422 SCANS=1202 61.869468688964844 5120.3271484375 68.06932067871094 5476.37451171875 69.03518676757812 8286.0732421875 69.40633392333984 9454.1640625 69.40900421142578 9034.892578125 69.41452026367188 8606.0615234375 69.42281341552734 22651.845703125 69.42632293701172 24022.904296875 69.43238830566406 18069.943359375 69.43932342529297 13845.3623046875 69.44688415527344 8622.24609375 69.45117950439453 27578.2734375 69.4550552368164 15256.759765625 69.46086883544922 15973.640625 69.46417236328125 16138.92578125 69.47976684570312 18988.005859375 69.48890686035156 10182.2998046875 69.49441528320312 10031.2529296875 69.49855041503906 14142.8046875 69.50467681884766 6388.3427734375 69.51065063476562 8353.1533203125 69.51604461669922 14901.7021484375 69.52008819580078 5654.01318359375 69.5274429321289 6585.17041015625 69.53300476074219 11923.6201171875 69.56666564941406 8885.6044921875 71.01428985595703 194372.3125 75.17597961425781 5250.212890625 81.03470611572266 10846.326171875 81.07110595703125 11703.501953125 83.01431274414062 9483.853515625 83.05059814453125 32688.005859375 85.0299301147461 43691.54296875 85.06591796875 15101.4609375 85.3621597290039 17756.455078125 85.37478637695312 7120.12451171875 92.39759826660156 5589.09423828125 92.42424011230469 14788.1787109375 92.43041229248047 12197.7119140625 92.43647003173828 8535.0966796875 92.44868469238281 8052.099609375 92.45526123046875 7771.17041015625 92.46221160888672 17687.603515625 92.47150421142578 7532.48486328125 92.47836303710938 14880.1435546875 92.48961639404297 8155.748046875 92.49418640136719 6182.24853515625 92.50719451904297 9897.2109375 92.51348876953125 9617.5 92.52882385253906 8720.6982421875 92.53665161132812 6943.90478515625 92.55529022216797 10277.7861328125 92.58145141601562 9206.353515625 92.60306549072266 7665.62939453125 93.72865295410156 5557.37548828125 95.05049133300781 20882.19921875 97.02989959716797 417424.78125 97.06616973876953 38928.33984375 98.03260040283203 7406.38037109375 104.68938446044922 5641.73828125 105.07135009765625 238977.859375 105.79732513427734 6176.54541015625 107.0506591796875 116908.8984375 108.05850982666016 424335.53125 109.02999877929688 86467.6484375 109.0659408569336 53681.3203125 110.03673553466797 10113.8837890625 111.01051330566406 11393.34765625 111.04561614990234 624652.375 111.08194732666016 88554.125 112.04911041259766 13796.31640625 113.06120300292969 430410.21875 114.06462097167969 11327.572265625 121.06632995605469 102147.328125 121.5509262084961 5568.8154296875 122.03816986083984 18304.666015625 123.04547882080078 15810.888671875 123.08203887939453 224887.40625 124.05350494384766 116285.125 124.72531127929688 5548.47265625 125.06120300292969 1166237.375 126.06456756591797 29715.40234375 129.08575439453125 5859.333984375 129.09645080566406 9509.3212890625 129.1254119873047 7452.35693359375 129.13818359375 10439.5166015625 129.15347290039062 7976.0693359375 129.16954040527344 9611.9599609375 129.18020629882812 13407.263671875 129.2026824951172 6823.10498046875 129.2378692626953 7182.13134765625 129.247314453125 7905.583984375 129.2848663330078 5848.5537109375 129.28915405273438 6228.0166015625 133.220947265625 5158.47509765625 135.0817108154297 15721.46875 135.5191192626953 5835.28662109375 136.05331420898438 116539.1875 137.06121826171875 42436.734375 138.03245544433594 21524.0234375 138.06906127929688 219469.78125 139.03604125976562 9808.306640625 139.0443572998047 14008.6650390625 139.07687377929688 1379980.875 140.08004760742188 36224.7734375 141.38104248046875 5695.3720703125 147.08135986328125 17026.462890625 149.0613250732422 101394.078125 151.00613403320312 7888.23046875 151.01104736328125 6544.3291015625 151.01683044433594 7033.86279296875 151.0229034423828 9589.0009765625 151.02755737304688 8323.1337890625 151.03497314453125 16533.921875 151.0454864501953 19256.2109375 151.05027770996094 14542.84765625 151.0564422607422 15385.587890625 151.07688903808594 2935156.25 151.09661865234375 9466.05859375 151.10153198242188 17761.576171875 151.11111450195312 11341.6083984375 151.11801147460938 11175.4453125 151.1233367919922 10763.0546875 151.12875366210938 8383.7568359375 152.0483856201172 378946.375 152.0851287841797 548542.4375 152.9289093017578 6300.15380859375 152.933837890625 6057.3271484375 152.93885803222656 5205.39892578125 152.96316528320312 8646.6337890625 152.96734619140625 7284.1865234375 152.974365234375 9760.5234375 152.9795684814453 8560.724609375 152.98605346679688 10325.06640625 152.99740600585938 13504.884765625 153.00291442871094 11914.96484375 153.01437377929688 14718.533203125 153.0203094482422 17416.390625 153.0309600830078 15422.091796875 153.03738403320312 21083.052734375 153.0433349609375 21198.03125 153.05465698242188 39096.8984375 153.06031799316406 28296.103515625 153.07191467285156 38605.26171875 153.09234619140625 5764066.0 153.111572265625 15771.408203125 153.11756896972656 38246.87890625 153.12168884277344 28217.783203125 153.1271209716797 23453.9921875 153.13400268554688 22582.681640625 153.139892578125 22217.69921875 153.14569091796875 21189.119140625 153.15194702148438 20477.673828125 153.16265869140625 13457.3388671875 153.1691131591797 17382.751953125 153.17979431152344 10599.162109375 153.19227600097656 15368.4736328125 153.20248413085938 7089.2978515625 153.2090606689453 10225.056640625 153.21380615234375 7243.79248046875 153.21963500976562 6725.55859375 153.22653198242188 8868.4794921875 154.09556579589844 185555.875 161.09744262695312 299090.03125 162.1007080078125 22274.970703125 165.05662536621094 24427.24609375 167.07174682617188 65780.21875 167.16249084472656 8041.18017578125 173.49053955078125 6094.80810546875 175.1129608154297 21508.322265625 177.12876892089844 15142.7724609375 188.084228515625 10541.75 189.12838745117188 22315.595703125 192.8184051513672 9225.8701171875 192.83856201171875 7395.884765625 192.878662109375 12226.75390625 192.90843200683594 11824.5439453125 192.9311065673828 12570.9482421875 192.95791625976562 10961.3466796875 192.9756317138672 13662.24609375 193.00177001953125 14278.126953125 193.02801513671875 6406.16064453125 193.03445434570312 6446.58544921875 193.07003784179688 7185.88232421875 193.08314514160156 11455.19921875 193.14633178710938 7085.7275390625 193.16116333007812 8112.2236328125 199.4049530029297 11310.5078125 200.26039123535156 14298.259765625 201.12890625 336176.3125 202.1321563720703 31291.06640625 203.10812377929688 52832.68359375 204.11585998535156 402119.75 205.1193389892578 27035.416015625 219.0163116455078 12054.6435546875 219.02438354492188 7627.95166015625 219.03567504882812 10306.7744140625 219.04368591308594 7635.24951171875 219.06495666503906 14818.0390625 219.07456970214844 17033.609375 219.10423278808594 82158.2890625 219.1392822265625 3245804.75 219.1827392578125 22574.14453125 219.1916046142578 16495.423828125 219.2018585205078 15764.8251953125 219.21075439453125 11648.28125 219.22216796875 16523.4921875 219.2302703857422 10934.96875 219.24160766601562 14477.37890625 219.24961853027344 8188.81298828125 220.142578125 154226.9375 232.54391479492188 6145.52197265625 241.22006225585938 5909.40966796875 245.11868286132812 50750.63671875 261.1921691894531 13833.78125 264.1326904296875 765322.125 269.9175720214844 5546.51171875 270.9115295410156 7146.50390625 270.934814453125 7149.0859375 271.0418701171875 7191.10107421875 271.0660400390625 9327.2021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676423 PEPMASS=527.266174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676423 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676423 SCANS=1204 137.6431121826172 19321.1796875 139.07606506347656 47567.08984375 150.77320861816406 16912.953125 151.0765380859375 161584.21875 151.10556030273438 18202.203125 152.0838165283203 22309.521484375 153.09213256835938 326969.59375 161.09645080566406 19343.0 167.1718292236328 27941.392578125 192.1565704345703 16593.357421875 192.1739044189453 16461.98828125 192.85752868652344 37480.01171875 192.87704467773438 36255.5234375 192.89402770996094 51318.55078125 192.94688415527344 45482.90625 192.97157287597656 28819.138671875 193.01296997070312 42008.27734375 193.03594970703125 23152.3359375 193.05345153808594 28613.619140625 193.09063720703125 37070.0078125 193.15916442871094 17904.408203125 193.1683807373047 21118.7578125 200.25869750976562 41576.609375 201.1284637451172 97319.5234375 204.11578369140625 94148.375 206.38653564453125 27511.568359375 214.1165771484375 21013.099609375 218.70777893066406 15792.0517578125 219.13882446289062 466421.375 261.2062683105469 34894.20703125 263.12896728515625 5288621.5 270.99163818359375 40254.2890625 272.3176574707031 15333.17578125 283.8625793457031 101493.140625 318.7958679199219 23480.138671875 318.9527282714844 20083.962890625 341.1722106933594 27017.27734375 341.4381408691406 111076.5 353.9458312988281 40203.68359375 441.23602294921875 16183.0302734375 464.3695983886719 58287.53125 481.7725524902344 31719.150390625 487.90130615234375 19213.642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676424 PEPMASS=549.24762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676424 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676424 SCANS=1209 163.4111328125 3846.565673828125 172.37451171875 4361.72021484375 173.4830780029297 4446.4873046875 178.10047912597656 10545.478515625 191.08990478515625 15257.0654296875 191.1126251220703 16494.2578125 191.12339782714844 17192.53125 191.15145874023438 8657.6806640625 192.22314453125 7643.13525390625 192.81895446777344 7814.16943359375 192.8323516845703 7441.32177734375 192.8723907470703 5394.76220703125 192.90213012695312 11444.4921875 192.96585083007812 10120.84375 192.99993896484375 5903.4365234375 193.08639526367188 6719.2802734375 193.10594177246094 6345.28076171875 193.16326904296875 5305.6533203125 193.18348693847656 4647.54638671875 199.40292358398438 7005.97802734375 200.2593536376953 8648.2763671875 201.12826538085938 29012.13671875 203.10848999023438 11786.36328125 204.11587524414062 29157.7265625 206.3711395263672 5618.5810546875 215.1067352294922 5741.17919921875 218.13194274902344 5888.4248046875 219.13917541503906 127534.7578125 232.43470764160156 4833.109375 241.12026977539062 13041.388671875 259.1321105957031 6392.17529296875 261.1919250488281 7616.05029296875 263.1290588378906 234192.0 267.1001892089844 163757.0 271.0659484863281 12060.0361328125 281.20831298828125 4166.3037109375 283.8621826171875 24706.220703125 285.1108703613281 318908.59375 318.1108093261719 10586.927734375 319.08441162109375 6011.45263671875 319.2452087402344 5457.17431640625 341.14263916015625 8858.619140625 341.4716796875 25117.431640625 354.04534912109375 12119.068359375 372.9875183105469 4129.7890625 438.1996765136719 6708.9013671875 464.3355712890625 13205.5546875 475.17791748046875 6224.22607421875 481.8971862792969 7048.888671875 505.25177001953125 4605.2109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676425 PEPMASS=263.129211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676425 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676425 SCANS=1187 66.55645751953125 13065.1875 67.24617767333984 11767.70703125 69.42555236816406 18736.759765625 69.42900085449219 23420.40625 69.43340301513672 16843.5546875 69.44223022460938 44904.2109375 69.44505310058594 29652.17578125 69.44950103759766 22269.28515625 69.45890045166016 37554.55859375 69.46466827392578 34126.28515625 69.47260284423828 13183.2255859375 69.4777603149414 20820.111328125 69.48038482666016 22312.984375 69.48711395263672 27310.20703125 69.49224853515625 21352.53125 69.49880981445312 33219.67578125 69.5088119506836 17839.7578125 69.51687622070312 25052.16796875 69.5309066772461 19227.638671875 69.53446197509766 21832.38671875 69.54042053222656 16473.626953125 69.54718780517578 11228.111328125 69.55170440673828 12450.5029296875 69.55464172363281 12987.681640625 69.56285858154297 12891.875 69.56839752197266 11537.306640625 71.01426696777344 283182.96875 73.03003692626953 11118.826171875 74.2560043334961 10071.6904296875 79.41940307617188 10044.15234375 79.84883117675781 9749.185546875 81.0351791381836 25852.765625 81.07134246826172 15746.1630859375 83.01448059082031 12071.3388671875 83.05069732666016 46844.90625 85.0301284790039 48479.87109375 85.06612396240234 21558.939453125 85.35649108886719 12424.9765625 85.3683853149414 26884.927734375 85.38103485107422 18488.177734375 87.01004028320312 14045.80078125 92.43012237548828 11552.6337890625 92.44895935058594 22920.67578125 92.45592498779297 16519.166015625 92.4630126953125 18432.515625 92.47447967529297 36176.5546875 92.47997283935547 16850.0078125 92.50401306152344 22788.19921875 92.51341247558594 15016.1796875 92.52125549316406 15026.68359375 92.533935546875 22356.005859375 92.53873443603516 10932.2275390625 92.56072235107422 29300.970703125 92.58678436279297 21269.791015625 92.61285400390625 15774.0947265625 92.63887786865234 17052.640625 95.050537109375 39914.70703125 96.02208709716797 15384.3203125 97.02985382080078 573668.25 97.06627655029297 40290.66015625 105.07133483886719 407342.5625 107.050537109375 199373.890625 108.0584716796875 600575.875 109.0298080444336 99485.8828125 109.06603240966797 42421.2734375 110.03721618652344 20299.71484375 111.00916290283203 20607.78515625 111.04558563232422 801794.6875 111.08184051513672 124232.7109375 113.06118774414062 661488.0625 121.06636047363281 134588.984375 122.03802490234375 26599.236328125 123.04568481445312 30115.55859375 123.08193969726562 320065.625 124.05350494384766 155508.5625 125.06117248535156 1771339.0 126.0645751953125 16509.400390625 129.1112060546875 13595.962890625 129.13185119628906 24274.205078125 129.15206909179688 20905.548828125 129.184814453125 13913.4169921875 129.1937255859375 17847.013671875 129.21490478515625 15188.7119140625 129.24267578125 13590.33203125 129.2515106201172 22779.06640625 129.2869873046875 15426.66015625 129.29417419433594 13577.060546875 129.3378448486328 10396.611328125 135.0826873779297 18606.255859375 136.05323791503906 172609.9375 137.0611572265625 73347.21875 138.03286743164062 28348.224609375 138.0690155029297 297418.25 139.0768280029297 2214238.0 140.0808563232422 14269.4638671875 147.08126831054688 21844.8984375 149.0612030029297 164827.703125 151.02297973632812 14202.990234375 151.028076171875 16975.951171875 151.03622436523438 26346.275390625 151.04495239257812 32687.376953125 151.050537109375 22933.734375 151.0555419921875 18756.609375 151.0768280029297 4428756.0 151.09519958496094 12394.46875 151.1017303466797 28643.431640625 151.11111450195312 14670.11328125 151.1185760498047 24811.482421875 151.1410369873047 12782.439453125 151.14559936523438 12207.5673828125 152.04835510253906 593976.625 152.0847930908203 853163.3125 152.963134765625 14223.9228515625 152.96768188476562 12298.720703125 152.9856719970703 18119.0859375 152.99163818359375 18381.908203125 152.99609375 14961.5419921875 153.0019989013672 14214.4521484375 153.00852966308594 20061.349609375 153.01451110839844 27081.0859375 153.0256805419922 23400.12109375 153.0308380126953 23466.44921875 153.03746032714844 37571.5859375 153.04302978515625 30742.41796875 153.05470275878906 53785.23046875 153.05929565429688 42431.99609375 153.06578063964844 52778.2890625 153.07066345214844 45185.08203125 153.09230041503906 8980050.0 153.1123046875 38059.30859375 153.11705017089844 46453.40234375 153.122802734375 48785.7734375 153.1279754638672 38982.0234375 153.13414001464844 37505.45703125 153.1399688720703 34989.51953125 153.1455078125 29842.984375 153.15090942382812 24718.353515625 153.15687561035156 22927.318359375 153.16281127929688 23335.359375 153.16915893554688 26807.16796875 153.1802520751953 18562.1015625 153.18649291992188 20984.068359375 153.19786071777344 20239.775390625 153.20933532714844 18544.10546875 153.23231506347656 12834.6943359375 153.24288940429688 12207.111328125 154.0957489013672 98951.9921875 155.61297607421875 9520.650390625 161.09739685058594 389581.40625 165.05587768554688 47277.85546875 167.07171630859375 92286.4453125 175.11293029785156 22413.1875 177.0921630859375 12722.8134765625 177.12738037109375 15754.7451171875 179.0709686279297 16830.619140625 179.56875610351562 10597.16796875 189.12867736816406 14409.181640625 190.1861114501953 10784.3427734375 191.1449432373047 10953.5517578125 192.0806884765625 10686.595703125 192.8737335205078 16960.646484375 192.8944549560547 26601.412109375 192.92568969726562 19807.34375 192.9747314453125 25619.533203125 192.99278259277344 20005.244140625 193.03077697753906 26605.185546875 193.0818328857422 22207.109375 193.10935974121094 15252.94140625 193.13865661621094 11625.4462890625 193.16043090820312 18627.3125 199.408935546875 15494.685546875 199.45278930664062 11247.9951171875 200.2595977783203 28120.76171875 201.1287384033203 511981.46875 203.10765075683594 53387.65234375 204.11581420898438 475122.71875 205.11605834960938 11300.4228515625 219.08499145507812 25061.650390625 219.10440063476562 121033.6796875 219.13922119140625 4951383.5 219.1719207763672 17437.431640625 219.18246459960938 29592.650390625 219.191650390625 24763.966796875 219.2020721435547 27005.619140625 219.21144104003906 20894.15234375 220.1420440673828 73360.375 238.34341430664062 10595.4140625 239.85464477539062 10679.1884765625 245.11904907226562 59725.609375 261.189453125 21890.21484375 270.85986328125 17835.14453125 271.01080322265625 17081.232421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676426 PEPMASS=527.265808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676426 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676426 SCANS=1189 139.07676696777344 53009.19140625 151.07652282714844 132760.875 152.08432006835938 31774.662109375 153.09207153320312 330568.78125 186.2333221435547 17226.375 192.14918518066406 36986.10546875 192.89157104492188 24770.751953125 192.91156005859375 41356.65234375 192.930419921875 42553.82421875 192.9487762451172 23190.646484375 192.98123168945312 32214.923828125 193.01116943359375 23630.666015625 193.02682495117188 32151.87109375 193.0713653564453 43424.48828125 193.10794067382812 31450.0078125 193.15228271484375 35966.37109375 193.25982666015625 18018.763671875 200.2615203857422 35814.96484375 201.1278076171875 124617.875 204.11575317382812 108376.171875 206.3666534423828 20716.85546875 207.01548767089844 18533.021484375 212.32174682617188 18563.923828125 219.13890075683594 486897.96875 220.64112854003906 17040.404296875 220.97447204589844 17651.869140625 249.77130126953125 17224.537109375 250.64633178710938 16338.822265625 254.8537139892578 16787.828125 263.12890625 5385446.0 263.17730712890625 21601.517578125 263.18768310546875 33412.25 270.960693359375 59050.875 283.8628234863281 88802.7890625 293.51556396484375 19125.21484375 318.88311767578125 26492.646484375 318.9942932128906 25819.880859375 319.1744384765625 20366.716796875 339.0286865234375 17981.283203125 341.134765625 45426.984375 341.4671325683594 114434.5 349.1383056640625 20752.611328125 353.9089050292969 48518.03515625 464.3245544433594 65764.3984375 475.1833190917969 17046.3515625 481.7110900878906 37597.3984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676427 PEPMASS=549.246399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676427 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676427 SCANS=1193 146.4283447265625 4400.18603515625 150.28485107421875 4095.697021484375 151.0645751953125 3859.759033203125 168.69960021972656 4232.572265625 177.62608337402344 4740.29541015625 178.10008239746094 9661.6142578125 182.68905639648438 3909.951416015625 192.07919311523438 3837.3203125 192.18304443359375 5870.501953125 192.8954315185547 9841.8525390625 192.9204864501953 9976.5556640625 192.94168090820312 8062.6142578125 192.97418212890625 9338.603515625 193.02749633789062 5006.6708984375 193.07431030273438 13283.05859375 193.09176635742188 5478.7197265625 193.15200805664062 11828.79296875 193.1713409423828 6299.26953125 193.2325439453125 7193.89599609375 199.40475463867188 4796.5498046875 200.25990295410156 10029.8310546875 201.12876892089844 31760.259765625 203.1066131591797 8423.63671875 204.11569213867188 30068.845703125 206.36463928222656 5910.8466796875 219.1387481689453 119487.7578125 241.120849609375 12568.12109375 243.10076904296875 8022.42919921875 244.1130828857422 6441.49560546875 259.1322326660156 7455.931640625 259.1885681152344 4125.515625 261.1792297363281 5653.5615234375 263.1289367675781 224944.203125 267.100341796875 147312.59375 267.1337890625 3560.621826171875 271.00689697265625 6119.36083984375 273.1121520996094 9634.447265625 282.0878601074219 3653.16845703125 283.86297607421875 21506.232421875 285.1108703613281 295796.53125 318.1076354980469 9654.7333984375 318.97967529296875 5061.9765625 319.19647216796875 4198.8125 340.628173828125 4145.17138671875 341.1347351074219 10877.998046875 341.47613525390625 26333.23046875 345.1103210449219 5231.38427734375 349.1401062011719 6341.06103515625 353.9761047363281 12106.2880859375 438.19879150390625 7446.13818359375 464.3192138671875 14450.62890625 466.5056457519531 4056.968505859375 475.2275695800781 7970.53955078125 481.6512145996094 4297.3154296875 481.79541015625 5530.35791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676428 PEPMASS=263.128998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676428 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676428 SCANS=1184 63.69584274291992 3796.486572265625 64.46725463867188 3267.017578125 65.1825180053711 3912.514892578125 66.30998992919922 4056.4345703125 69.35481262207031 5245.5341796875 69.3593521118164 5543.51513671875 69.3630599975586 9684.1875 69.36803436279297 7912.97216796875 69.37113189697266 10981.0673828125 69.3742446899414 10777.396484375 69.37955474853516 9610.30859375 69.38339233398438 14001.7314453125 69.38927459716797 7394.60791015625 69.3955307006836 10378.638671875 69.40242767333984 11268.578125 69.40791320800781 6434.1181640625 69.41313171386719 12225.4111328125 69.41962432861328 13059.681640625 69.42255401611328 10340.666015625 69.42730712890625 8395.0419921875 69.43021392822266 5707.48876953125 69.44123840332031 5393.60107421875 69.4442367553711 6762.10595703125 69.45472717285156 8212.7763671875 69.4583969116211 9224.041015625 69.46704864501953 5042.73779296875 69.47145080566406 6516.1494140625 69.4749755859375 7673.13623046875 69.48949432373047 6121.26025390625 69.50525665283203 3829.223876953125 69.50676727294922 3719.08984375 70.22621154785156 5111.56396484375 70.96571350097656 5179.267578125 71.01424407958984 62476.55859375 83.05030059814453 6198.71240234375 85.02987670898438 14942.1982421875 85.35165405273438 4901.3466796875 85.35807800292969 13559.8662109375 85.371337890625 6226.76416015625 90.17803955078125 3546.70556640625 92.34381866455078 5128.2333984375 92.35494995117188 9085.52734375 92.36168670654297 10859.7255859375 92.3692855834961 10380.625 92.3801040649414 5137.61865234375 92.38752746582031 6775.16259765625 92.3977279663086 7817.87841796875 92.41020965576172 9947.9326171875 92.42292785644531 9896.8095703125 92.45244598388672 6580.25634765625 92.4623031616211 5218.3564453125 92.47765350341797 7555.65673828125 92.48585510253906 5453.044921875 92.50354766845703 7440.4091796875 95.05074310302734 10565.775390625 96.80008697509766 4320.87060546875 97.0298080444336 119896.96875 97.06632232666016 12386.3271484375 101.60726928710938 3857.658447265625 103.23624420166016 4558.7470703125 105.0713119506836 80013.4375 107.05043029785156 36266.1875 108.05840301513672 138404.734375 109.02992248535156 21382.888671875 109.06624603271484 10076.56640625 110.97290802001953 4361.79296875 111.00894927978516 5640.7822265625 111.04549407958984 150178.953125 111.08210754394531 26178.427734375 113.06114959716797 135110.71875 114.32311248779297 3781.517333984375 121.06616973876953 31215.572265625 123.04591369628906 4491.232421875 123.0819091796875 70864.7578125 124.05320739746094 37364.75 125.06108093261719 385067.5 128.995849609375 10232.5341796875 129.00823974609375 8357.40625 129.04664611816406 7813.58154296875 129.06182861328125 5101.16259765625 129.07302856445312 6842.60009765625 129.08946228027344 4315.4873046875 129.0979766845703 5538.13134765625 129.13967895507812 4443.3203125 136.05316162109375 30263.306640625 137.06057739257812 6082.53125 138.03244018554688 5502.33544921875 138.06895446777344 32950.359375 139.0767364501953 462327.625 149.06124877929688 31643.880859375 151.0767059326172 909905.25 152.04827880859375 129407.15625 152.08456420898438 181772.3125 153.03170776367188 5889.79541015625 153.03665161132812 5462.41259765625 153.04273986816406 6356.369140625 153.04898071289062 7486.11376953125 153.06015014648438 8523.427734375 153.0654754638672 9456.05859375 153.0711212158203 8883.6552734375 153.09226989746094 1807371.0 153.11212158203125 10432.5283203125 153.12228393554688 7604.6474609375 153.12904357910156 9873.15625 153.13995361328125 6259.3251953125 153.14500427246094 4524.462890625 153.1519012451172 6846.50537109375 161.0972442626953 63391.87890625 165.05503845214844 6246.7841796875 167.07174682617188 21599.224609375 172.78379821777344 4222.7978515625 173.4062042236328 5183.5419921875 175.114013671875 5787.25244140625 177.38192749023438 3867.546142578125 192.1387176513672 6260.68994140625 192.6513671875 5086.5947265625 192.6708526611328 8518.4638671875 192.69479370117188 9019.283203125 192.70962524414062 9461.013671875 192.7567901611328 5088.13916015625 192.7755889892578 9994.5205078125 192.79554748535156 5467.96044921875 192.86111450195312 10199.6337890625 192.89979553222656 9964.615234375 192.93934631347656 7072.39697265625 192.97727966308594 5482.8291015625 193.01612854003906 6752.25244140625 199.40635681152344 5967.8828125 200.2616729736328 8991.6259765625 201.1288604736328 80752.25 203.10752868652344 8524.4521484375 204.11557006835938 84396.34375 206.3798828125 6895.0625 215.91845703125 4469.34619140625 219.08619689941406 7202.298828125 219.10385131835938 22416.36328125 219.13914489746094 989243.3125 232.50881958007812 4665.40478515625 233.017578125 3972.20849609375 245.117919921875 9051.8876953125 261.19952392578125 5199.39453125 261.256103515625 4415.1318359375 270.9483337402344 10520.857421875 273.6127624511719 6083.76318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676429 PEPMASS=527.265137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676429 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676429 SCANS=1185 136.0531463623047 5062.2900390625 137.937744140625 4728.27587890625 138.2993621826172 3637.580810546875 139.0765380859375 18561.89453125 142.85423278808594 4294.001953125 151.0765380859375 54030.7578125 152.048828125 6697.7001953125 152.0838623046875 8161.77978515625 153.09213256835938 103976.5625 157.29843139648438 4110.13623046875 161.09780883789062 7201.23583984375 177.62124633789062 3950.1943359375 181.67349243164062 3971.164794921875 191.0862274169922 10951.5791015625 191.1001434326172 14705.8955078125 191.11253356933594 12542.044921875 191.1283721923828 13787.0068359375 191.1521759033203 6186.52783203125 192.15725708007812 6789.36767578125 192.58834838867188 5771.4228515625 192.6100616455078 11580.466796875 192.63015747070312 8222.259765625 192.65042114257812 5320.44970703125 192.66688537597656 6961.86083984375 192.68507385253906 9563.0146484375 192.70179748535156 10027.1572265625 192.72726440429688 5417.18408203125 192.76341247558594 10930.9501953125 192.8205108642578 5576.5380859375 192.83975219726562 10091.931640625 192.85598754882812 7167.2802734375 192.99832153320312 4857.00927734375 199.40841674804688 7201.7099609375 200.2620391845703 9456.9814453125 201.12847900390625 34337.4453125 204.1158447265625 35828.00390625 206.3865203857422 5111.21728515625 219.1389923095703 145310.484375 261.2074890136719 5639.8076171875 263.05877685546875 12604.845703125 263.1289367675781 1684826.25 270.970947265625 8643.6083984375 283.86370849609375 19024.341796875 284.5038146972656 3868.810546875 287.5627136230469 3948.466796875 318.3830871582031 6445.9228515625 318.508544921875 6255.7587890625 318.55682373046875 5037.05126953125 318.67529296875 3531.308349609375 318.70574951171875 4745.6220703125 341.165771484375 10079.9423828125 341.4291687011719 28754.705078125 349.151611328125 6552.77880859375 353.92193603515625 13149.9140625 370.7776794433594 4385.16650390625 384.48956298828125 6238.185546875 464.36572265625 10806.953125 481.72772216796875 7489.0625 END IONS BEGIN IONS TITLE=CCMSLIB00006676430 PEPMASS=549.247009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_abscisic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676430 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676430 SCANS=1189 152.2042694091797 3585.259765625 167.16822814941406 3643.53173828125 167.4759063720703 3577.6123046875 178.0994873046875 10015.0 188.00454711914062 3661.978271484375 191.07777404785156 11273.7685546875 191.115234375 19298.302734375 191.13330078125 15554.625 191.1521453857422 7905.75439453125 191.20079040527344 4985.68701171875 192.13719177246094 4787.140625 192.61305236816406 4363.5126953125 192.6328125 6340.3154296875 192.65521240234375 6746.52490234375 192.68357849121094 8208.7744140625 192.73365783691406 9078.076171875 192.7712860107422 5813.4169921875 192.78976440429688 7529.0166015625 192.80029296875 6515.85693359375 192.83782958984375 6779.6591796875 192.8629608154297 6637.0986328125 192.9167022705078 6287.14306640625 192.93968200683594 4692.48388671875 198.70762634277344 3931.25830078125 200.2620391845703 6263.23681640625 201.12893676757812 27863.916015625 202.14642333984375 3790.4306640625 203.10765075683594 10995.8359375 204.11575317382812 23858.29296875 206.3820037841797 6389.1865234375 213.30299377441406 4665.1435546875 219.1390380859375 99259.53125 241.12078857421875 11704.6494140625 243.1012725830078 5164.72900390625 251.58457946777344 4006.673583984375 257.48638916015625 4632.79248046875 259.1318054199219 4583.5400390625 261.2023010253906 8324.0947265625 263.1290283203125 187867.6875 267.10028076171875 124823.2578125 270.9501647949219 9201.5390625 273.1091613769531 5686.12060546875 283.8631591796875 23027.498046875 285.1108703613281 285513.125 318.10699462890625 8504.0693359375 318.5401611328125 7294.34521484375 318.5948486328125 3855.77197265625 318.7130126953125 3760.874755859375 318.9053955078125 4095.5830078125 341.292724609375 5926.314453125 341.4058837890625 15582.0 341.4469909667969 13992.712890625 343.6391906738281 4879.5751953125 349.1387939453125 4865.57373046875 353.8935546875 10219.7509765625 439.29571533203125 4581.50537109375 464.3589782714844 13763.072265625 481.68206787109375 7536.24462890625 526.0008544921875 5079.77880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676431 PEPMASS=253.144333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676431 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676431 SCANS=1002 58.25047302246094 4440.4833984375 69.85325622558594 5889.03759765625 69.85965728759766 4697.2373046875 69.86266326904297 7039.7890625 69.86788940429688 6197.03173828125 69.87403106689453 3705.759521484375 69.87820434570312 17186.865234375 69.88153839111328 15280.330078125 69.88955688476562 9567.216796875 69.89427185058594 20760.62109375 69.89856719970703 15772.33984375 69.90162658691406 10361.3291015625 69.90796661376953 14481.3525390625 69.91389465332031 16359.666015625 69.92266845703125 5721.51953125 69.92727661132812 7434.36376953125 69.93085479736328 4174.32763671875 69.93900299072266 4729.45751953125 69.9433364868164 5978.7529296875 69.94800567626953 14770.8544921875 69.95994567871094 5076.603515625 69.9649429321289 12882.53515625 69.98162841796875 6473.033203125 69.99846649169922 5961.7099609375 70.01581573486328 4405.787109375 70.03324127197266 3594.84375 84.0089340209961 3651.85400390625 85.36933898925781 12700.736328125 90.5397720336914 4190.60986328125 93.02464294433594 7983.6005859375 93.03015899658203 10152.8896484375 93.03499603271484 4348.37548828125 93.04277038574219 8489.501953125 93.05097961425781 10344.2568359375 93.05640411376953 14293.162109375 93.06532287597656 9075.43359375 93.07221221923828 9677.1416015625 93.10601806640625 8499.462890625 93.13201141357422 12461.9130859375 93.14559936523438 5730.0458984375 93.15733337402344 9329.3037109375 93.18341064453125 8248.0556640625 111.774169921875 3783.68896484375 113.16129302978516 4323.17431640625 129.96336364746094 13795.951171875 129.9828338623047 8435.5654296875 129.99427795410156 4471.7646484375 130.02325439453125 4623.5107421875 130.0455780029297 7523.50341796875 130.08990478515625 7198.5615234375 139.12818908691406 3899.731201171875 145.92881774902344 4067.6806640625 147.14988708496094 3870.1474609375 168.34486389160156 7331.875 172.08790588378906 3832.16015625 173.8908233642578 3810.557373046875 185.25991821289062 4168.708984375 192.6769256591797 6187.6181640625 194.12612915039062 12983.4306640625 194.1576690673828 7869.23583984375 194.16983032226562 7503.75732421875 194.19960021972656 6039.04150390625 194.2107696533203 5573.43603515625 194.23609924316406 6509.55078125 194.25601196289062 4207.53662109375 194.27598571777344 11101.0986328125 194.3166046142578 5892.05859375 194.3560028076172 6899.18408203125 194.38482666015625 5728.9345703125 194.4335479736328 6036.07958984375 199.3447723388672 7756.9892578125 200.1826629638672 8197.62109375 207.83258056640625 7501.18310546875 209.1546173095703 351007.53125 263.040283203125 8802.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676432 PEPMASS=253.144302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676432 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676432 SCANS=1010 65.28003692626953 3790.909912109375 65.29545593261719 4898.99072265625 67.19022369384766 4089.880615234375 69.84613037109375 4034.471435546875 69.85857391357422 9786.603515625 69.86263275146484 11947.1328125 69.87047576904297 11544.849609375 69.87388610839844 11614.62109375 69.87832641601562 16814.498046875 69.88822174072266 17955.61328125 69.89483642578125 13827.677734375 69.8993911743164 13012.8271484375 69.90271759033203 8396.259765625 69.9089126586914 12628.21484375 69.91531372070312 11031.2646484375 69.92269897460938 10619.716796875 69.92461395263672 10230.0390625 69.92854309082031 10218.615234375 69.93315887451172 6477.17578125 69.93922424316406 6790.42724609375 69.94673919677734 13630.7900390625 69.95124816894531 6317.61572265625 69.96387481689453 11442.3740234375 69.96830749511719 7009.208984375 69.98051452636719 9800.822265625 69.985107421875 5440.8759765625 69.99789428710938 6793.58984375 70.02239227294922 3390.912353515625 70.7596664428711 4472.8173828125 72.05662536621094 3927.120849609375 73.82502746582031 3733.188232421875 77.24221801757812 3827.5673828125 83.19994354248047 3928.787109375 83.83609008789062 4942.939453125 83.88249969482422 4442.8232421875 85.35517883300781 16384.720703125 85.36849212646484 4356.794921875 87.56758880615234 3948.359619140625 88.60308837890625 4874.380859375 88.73965454101562 4840.27734375 93.0036392211914 8497.705078125 93.01058197021484 4499.1435546875 93.01957702636719 8801.62890625 93.02750396728516 12002.8310546875 93.03516387939453 10576.4248046875 93.04376983642578 12371.2734375 93.05331420898438 7759.75927734375 93.07109069824219 11025.5869140625 93.08523559570312 10253.7880859375 93.0953140258789 5419.396484375 93.10629272460938 6970.8056640625 93.10955810546875 6822.61865234375 93.12796783447266 5473.7236328125 93.13268280029297 10862.728515625 93.1582260131836 10483.94921875 94.18998718261719 3862.451171875 97.31281280517578 3858.236083984375 107.82383728027344 3683.52001953125 110.78495025634766 4231.49267578125 118.93953704833984 4076.210205078125 129.8906707763672 5406.44091796875 129.91827392578125 8296.654296875 129.93179321289062 8738.373046875 129.95077514648438 6492.74169921875 129.96104431152344 5363.681640625 129.97947692871094 8039.4423828125 129.9898223876953 7329.435546875 130.0142822265625 7680.69140625 130.04132080078125 5559.14599609375 130.05157470703125 4197.935546875 130.12841796875 5037.7705078125 131.88674926757812 4611.04833984375 139.14004516601562 4518.7490234375 151.12400817871094 3599.6455078125 168.2501220703125 3762.1484375 186.7553253173828 3507.997314453125 192.66175842285156 5271.6357421875 194.05128479003906 5394.54296875 194.0778045654297 10683.6826171875 194.11268615722656 5679.5009765625 194.16177368164062 14466.8017578125 194.18409729003906 4776.09423828125 194.22607421875 10450.1640625 194.2514190673828 6471.71923828125 194.27566528320312 9425.3056640625 194.3020782470703 6061.06396484375 194.33285522460938 5466.662109375 194.384033203125 5056.48583984375 194.48854064941406 3955.6279296875 199.35610961914062 4844.0341796875 200.18898010253906 6111.896484375 207.8519744873047 8111.8984375 209.15451049804688 286891.53125 263.0634460449219 7709.5517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676433 PEPMASS=253.14444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676433 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676433 SCANS=1003 61.831668853759766 3539.169677734375 65.28714752197266 5776.24169921875 65.33202362060547 3892.3623046875 69.77658081054688 4682.69189453125 69.78544616699219 8439.0888671875 69.78978729248047 7555.9267578125 69.79349517822266 13963.841796875 69.80216979980469 11356.4111328125 69.80646514892578 12727.826171875 69.81098937988281 23277.095703125 69.81798553466797 16020.3828125 69.824462890625 16777.2265625 69.8284912109375 9188.13671875 69.83285522460938 4241.53466796875 69.84208679199219 12250.9990234375 69.8480453491211 12355.84375 69.85187530517578 16071.935546875 69.8568344116211 12978.60546875 69.8603286743164 7127.173828125 69.8745346069336 12008.0859375 69.87850189208984 5520.11376953125 69.88072967529297 6243.197265625 69.885009765625 5595.88720703125 69.89171600341797 7136.43603515625 69.89835357666016 7723.541015625 69.90178680419922 8047.5712890625 69.9089126586914 9873.2138671875 69.91597747802734 5189.36474609375 69.91844177246094 4409.12548828125 69.93624114990234 3816.34326171875 69.93901062011719 4387.82666015625 69.94437408447266 3887.6083984375 72.19099426269531 3882.081787109375 72.19401550292969 3128.164306640625 83.8475112915039 4086.32861328125 85.36085510253906 11883.03515625 85.37433624267578 5189.55810546875 85.75703430175781 5038.8740234375 92.91044616699219 8208.806640625 92.91529846191406 6574.21142578125 92.92378997802734 3383.267822265625 92.92940521240234 6648.81005859375 92.93743133544922 14376.8095703125 92.94165802001953 15408.6904296875 92.94884490966797 5681.70068359375 92.95387268066406 8365.4892578125 92.95889282226562 11845.3037109375 92.98523712158203 11184.5751953125 92.99465942382812 12320.5693359375 93.00981903076172 7025.80322265625 93.01426696777344 8189.53173828125 93.03569030761719 5273.6767578125 93.04104614257812 10439.1494140625 93.06749725341797 9018.5048828125 93.072509765625 4184.71484375 93.07763671875 5589.05810546875 93.09376525878906 5317.06298828125 95.5015640258789 3744.55224609375 124.30192565917969 3726.251220703125 129.79220581054688 6262.99462890625 129.8011016845703 11079.919921875 129.82073974609375 7135.83544921875 129.84527587890625 5148.06787109375 129.86398315429688 9468.41015625 129.87338256835938 6718.9296875 129.88958740234375 7119.5712890625 129.9210662841797 9997.4287109375 129.96421813964844 8317.76171875 131.47669982910156 4993.072265625 161.4246826171875 3961.461669921875 168.34095764160156 6249.26123046875 187.7041473388672 3744.837890625 192.66201782226562 6231.93505859375 193.8769073486328 10982.9951171875 193.89341735839844 10429.94921875 193.970703125 10611.9013671875 193.99343872070312 6344.35693359375 194.0315704345703 9827.6669921875 194.05091857910156 4076.76416015625 194.08090209960938 6269.5458984375 194.09896850585938 10545.1875 194.162841796875 5416.240234375 194.1748046875 4757.3369140625 194.24444580078125 4872.43212890625 194.29666137695312 4416.73193359375 199.35089111328125 7836.5048828125 200.1825714111328 7623.04638671875 203.0370635986328 4011.381591796875 207.82725524902344 5391.93017578125 209.15463256835938 364236.6875 217.45016479492188 3831.82568359375 232.8648223876953 4169.7919921875 250.4972686767578 4937.98681640625 261.2295227050781 4405.40234375 263.0339660644531 5718.99853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676434 PEPMASS=253.144272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676434 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676434 SCANS=1057 58.28201675415039 3496.489990234375 60.620452880859375 3623.688720703125 69.1292953491211 4076.592041015625 69.81410217285156 4822.86962890625 69.81825256347656 6642.62890625 69.82484436035156 5604.8291015625 69.83098602294922 9360.2294921875 69.83477783203125 12977.3583984375 69.84221649169922 15834.748046875 69.84536743164062 11665.8212890625 69.85173034667969 16797.13671875 69.85983276367188 14221.66015625 69.86581420898438 14288.271484375 69.86962890625 9303.3291015625 69.87478637695312 9421.7822265625 69.87913513183594 7795.61083984375 69.88529205322266 13331.69921875 69.8918228149414 8389.2373046875 69.8939437866211 8540.263671875 69.90043640136719 15697.6513671875 69.91688537597656 12253.455078125 69.92619323730469 10831.958984375 69.93096160888672 6732.55078125 69.93358612060547 6222.904296875 69.94124603271484 8107.6064453125 69.94288635253906 7971.66064453125 69.94812774658203 8534.345703125 69.95571899414062 6241.7490234375 69.96019744873047 8032.34521484375 69.96485137939453 4148.11962890625 69.97814178466797 4596.677734375 69.98152160644531 3668.84521484375 73.23629760742188 3879.8828125 83.74910736083984 4029.749755859375 83.85578155517578 4293.03125 85.33842468261719 4886.2705078125 85.34742736816406 10855.4248046875 85.3604736328125 5312.74951171875 92.96650695800781 5938.0966796875 92.97699737548828 4194.41455078125 92.98217010498047 11391.140625 92.99036407470703 10825.7509765625 92.99568939208984 13349.6103515625 93.00753784179688 12331.5615234375 93.01502227783203 9554.1767578125 93.02096557617188 6878.38720703125 93.04328155517578 11837.8623046875 93.0527114868164 7401.70751953125 93.05797576904297 6158.84375 93.06652069091797 8762.4638671875 93.07288360595703 7468.19287109375 93.0907211303711 7920.2333984375 93.09916687011719 10161.7177734375 93.10819244384766 4777.0419921875 93.11676788330078 4899.099609375 93.12548065185547 4527.2451171875 93.14205932617188 4746.8271484375 93.1513671875 6345.5126953125 94.07787322998047 4316.09716796875 95.40365600585938 3232.814208984375 112.3711929321289 4425.02392578125 118.02188873291016 3974.638427734375 129.83377075195312 5136.66357421875 129.8531951904297 6280.17822265625 129.86463928222656 4729.3662109375 129.8763427734375 9366.939453125 129.89637756347656 9288.4755859375 129.91015625 6886.56396484375 129.92994689941406 4580.57080078125 129.94236755371094 8893.5771484375 129.95269775390625 9203.271484375 130.00367736816406 5989.45556640625 131.46859741210938 5441.8955078125 152.692626953125 3375.9072265625 168.343017578125 5238.546875 172.27899169921875 3748.034912109375 173.12139892578125 4585.20703125 182.05825805664062 4408.37890625 190.48406982421875 5508.544921875 192.64999389648438 7666.12841796875 193.9854278564453 7672.8447265625 194.01011657714844 10867.3642578125 194.03834533691406 8000.2890625 194.05027770996094 7219.7197265625 194.06549072265625 6701.46484375 194.0904083251953 8138.0234375 194.112548828125 7031.83642578125 194.1278533935547 6116.18017578125 194.14291381835938 5321.736328125 194.16087341308594 10535.65234375 194.1964874267578 7582.36474609375 194.2200927734375 5186.15771484375 194.23675537109375 5937.32763671875 194.25723266601562 7563.80810546875 194.27728271484375 4735.1806640625 194.31576538085938 4127.67431640625 194.38031005859375 4491.72412109375 199.33338928222656 7434.48291015625 200.1735382080078 9745.2431640625 209.15451049804688 412804.125 232.85699462890625 6157.67236328125 255.54653930664062 3807.205322265625 263.0372009277344 7740.72216796875 263.0732727050781 6058.45751953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676435 PEPMASS=253.144302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676435 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676435 SCANS=1054 64.80996704101562 3881.0791015625 65.41525268554688 4526.34033203125 66.72286987304688 4111.60595703125 67.69664001464844 4155.5859375 69.85661315917969 3987.74560546875 69.85965728759766 4285.9345703125 69.87076568603516 10043.1123046875 69.87681579589844 11220.4189453125 69.88043212890625 6917.13037109375 69.8838119506836 11683.326171875 69.88780975341797 19886.701171875 69.89688110351562 15873.505859375 69.90126037597656 13002.6376953125 69.9091567993164 21612.7890625 69.91365814208984 9668.4853515625 69.92133331298828 7460.3359375 69.92626190185547 12531.8427734375 69.93212890625 12016.578125 69.93822479248047 8737.2919921875 69.9429702758789 14728.5322265625 69.95491027832031 5229.69677734375 69.9599609375 12978.716796875 69.96774291992188 7640.5966796875 69.97598266601562 5366.5107421875 69.97953033447266 8526.6689453125 69.98309326171875 7810.6572265625 69.98745727539062 4752.60595703125 69.99617767333984 6270.13525390625 70.0022964477539 4771.0 70.01715087890625 6137.9765625 70.03022003173828 4416.53271484375 72.37259674072266 3663.661865234375 77.25668334960938 4126.12158203125 77.27751159667969 4019.2041015625 85.32938385009766 5024.22900390625 85.34288024902344 15989.8505859375 85.35639953613281 4547.82470703125 93.01869201660156 5106.1376953125 93.02816772460938 5091.7275390625 93.03874969482422 11123.0986328125 93.04410552978516 10876.5078125 93.05257415771484 14216.533203125 93.06461334228516 12715.3505859375 93.07327270507812 9993.3134765625 93.09602355957031 10695.0537109375 93.10699462890625 9065.328125 93.12702941894531 7519.20068359375 93.15322875976562 12947.5732421875 93.17935943603516 9491.6875 93.20557403564453 7661.31591796875 102.89318084716797 4900.40478515625 123.20938110351562 4220.85205078125 123.46160125732422 3335.588134765625 129.9600830078125 8551.9453125 129.98080444335938 8931.814453125 129.99954223632812 3794.244873046875 130.00650024414062 5713.77392578125 130.03085327148438 10468.7138671875 130.0790557861328 7651.31689453125 130.123046875 5102.724609375 167.85220336914062 4656.68994140625 168.36244201660156 5378.4892578125 172.3002166748047 3833.37158203125 192.53240966796875 5266.00048828125 192.6766815185547 5519.18310546875 194.08192443847656 6206.23583984375 194.10073852539062 7409.9375 194.1221160888672 13478.2158203125 194.15753173828125 10630.1103515625 194.20303344726562 12044.6875 194.2304229736328 8805.8359375 194.2750244140625 10025.1162109375 194.33656311035156 7364.96728515625 194.41725158691406 6581.38525390625 199.28753662109375 6545.1064453125 199.3380889892578 6956.9951171875 200.17144775390625 6919.50634765625 207.85552978515625 6294.83203125 209.15457153320312 322549.75 214.68182373046875 5679.01318359375 225.4008331298828 3972.411865234375 253.40692138671875 4666.55029296875 263.0464172363281 3230.679931640625 263.0643005371094 7494.55322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676436 PEPMASS=253.144165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_butyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_butyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCOC(=O)C INCHI=InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 INCHIAUX=DKPFZGUDAPQIHT-UHFFFAOYSA-N PUBMED=31272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676436 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676436 SCANS=1046 60.48727035522461 4338.806640625 61.51616668701172 3867.112548828125 64.67253875732422 4622.96728515625 65.26414489746094 5161.3349609375 65.35344696044922 3768.3125 65.37429809570312 4787.44091796875 67.92085266113281 4183.03466796875 69.86390686035156 7700.86279296875 69.8699951171875 8456.982421875 69.8736572265625 13925.87109375 69.88091278076172 17442.3046875 69.89007568359375 18243.580078125 69.8987045288086 13834.505859375 69.9032974243164 21113.09375 69.90757751464844 5415.20166015625 69.91075897216797 4854.94091796875 69.9190673828125 11399.4267578125 69.92598724365234 10727.2587890625 69.93778991699219 13861.830078125 69.95252990722656 12427.078125 69.95597839355469 13019.251953125 69.96295166015625 4983.11669921875 69.96946716308594 5585.2978515625 69.97293853759766 11485.6171875 69.99028015136719 7889.298828125 83.95069885253906 4688.869140625 85.34780883789062 16254.6953125 85.35655975341797 4744.83544921875 93.00814819335938 4421.33056640625 93.01750183105469 8114.96630859375 93.02861022949219 8885.39453125 93.0339584350586 12679.9326171875 93.04373168945312 13877.3271484375 93.05702209472656 12201.1796875 93.0648422241211 10285.740234375 93.08236694335938 5055.28125 93.0880355834961 8935.2880859375 93.09953308105469 7031.17041015625 93.10966491699219 6451.9736328125 93.11820220947266 12822.35546875 93.12639617919922 5130.5498046875 93.14472961425781 12646.708984375 93.17091369628906 10648.8291015625 93.19823455810547 5565.71435546875 100.61736297607422 3301.8447265625 109.9627456665039 4029.960205078125 129.885498046875 4256.56494140625 129.90975952148438 5048.76953125 129.9511260986328 8963.0263671875 129.96951293945312 11208.3330078125 129.99575805664062 5108.37890625 130.0098419189453 6283.76416015625 130.0349578857422 5121.072265625 130.0565948486328 5373.35498046875 130.06689453125 7377.32958984375 130.0790557861328 5029.4013671875 130.091064453125 5408.17919921875 131.4768829345703 4667.76513671875 145.1667938232422 4467.02197265625 168.3389434814453 5423.14453125 174.92384338378906 3369.83837890625 175.3175811767578 3942.966796875 186.83148193359375 4600.2919921875 189.44239807128906 4397.40625 192.66036987304688 7706.49755859375 194.081787109375 5581.17041015625 194.10304260253906 11741.009765625 194.1382293701172 10025.37109375 194.16246032714844 5663.16796875 194.1911163330078 10533.26953125 194.21505737304688 6367.44580078125 194.2568817138672 9546.2001953125 194.2808074951172 5887.587890625 194.29934692382812 6621.99951171875 194.3291473388672 8001.03369140625 194.57159423828125 3787.104736328125 199.32240295410156 6192.0869140625 200.1575927734375 9490.9697265625 207.82583618164062 6544.79833984375 209.15447998046875 403220.53125 263.03021240234375 7728.2587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676437 PEPMASS=253.143936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676437 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676437 SCANS=1009 56.93998336791992 3352.79248046875 61.056419372558594 3686.10693359375 69.27403259277344 5442.24951171875 69.2917709350586 11999.01171875 69.3000259399414 8180.8642578125 69.30769348144531 19552.0078125 69.31122589111328 15642.4345703125 69.3174057006836 18447.43359375 69.32412719726562 11867.37890625 69.328369140625 9495.3271484375 69.33470153808594 5631.31982421875 69.33944702148438 8658.7041015625 69.34538269042969 13111.5009765625 69.35151672363281 14134.94140625 69.36005401611328 13036.751953125 69.36527252197266 5280.0087890625 69.36985778808594 13323.513671875 69.37646484375 13414.224609375 69.38756561279297 8680.548828125 69.39227294921875 6848.15625 69.39653778076172 6376.0322265625 69.40467071533203 7230.86962890625 69.4090347290039 8541.0234375 69.4131088256836 5957.4580078125 69.42121124267578 5346.45068359375 69.42579650878906 6935.0087890625 69.44284057617188 5833.4873046875 69.49317169189453 4470.8935546875 76.42191314697266 3685.103759765625 77.06748962402344 4423.09521484375 85.38607788085938 6115.0888671875 85.39221954345703 9576.8994140625 85.4012222290039 7274.7265625 85.40648651123047 5188.734375 92.24201965332031 5461.2255859375 92.24974060058594 4826.0947265625 92.26011657714844 4561.8974609375 92.26892852783203 13586.609375 92.275634765625 11787.0966796875 92.28629302978516 12123.2587890625 92.31410217285156 11287.96484375 92.32281494140625 5578.97900390625 92.32532501220703 5292.4404296875 92.33358764648438 10342.7158203125 92.34245300292969 3409.781005859375 92.34651947021484 9629.8671875 92.362548828125 4735.138671875 92.36627960205078 5004.49609375 92.37258911132812 8902.6259765625 92.3919448852539 7360.763671875 92.39691162109375 3888.170654296875 92.41796112060547 5640.15185546875 92.42236328125 5414.53857421875 92.44352722167969 4446.00830078125 92.49623107910156 3318.849853515625 92.52561950683594 3882.130615234375 92.84184265136719 3982.081298828125 102.87598419189453 4318.0400390625 111.40837860107422 4191.54931640625 119.07574462890625 4051.919921875 128.85662841796875 4403.630859375 128.86940002441406 9666.5283203125 128.89122009277344 7761.49267578125 128.90554809570312 6128.0263671875 128.91358947753906 3273.901123046875 128.91986083984375 8057.5498046875 128.9314727783203 9146.08203125 128.9558868408203 10118.4150390625 128.97866821289062 5069.36865234375 128.99069213867188 7836.90185546875 129.04771423339844 5353.86962890625 131.46458435058594 5829.43212890625 148.11041259765625 3937.70166015625 156.38626098632812 4462.07470703125 168.40505981445312 4117.4609375 168.4379119873047 5711.95703125 192.47744750976562 6541.4111328125 192.49755859375 10463.572265625 192.5322723388672 5884.27880859375 192.5726776123047 13821.072265625 192.60719299316406 6061.26123046875 192.63995361328125 15280.9033203125 192.6640167236328 6385.2607421875 192.69020080566406 9753.8681640625 192.70950317382812 5129.1416015625 192.7337646484375 5198.76611328125 192.77037048339844 6796.78955078125 192.7830810546875 6002.0478515625 192.81272888183594 4335.76904296875 192.8512420654297 4436.21142578125 199.49671936035156 8494.5244140625 199.54742431640625 4773.1494140625 200.35092163085938 9255.6943359375 202.29666137695312 4226.8173828125 207.95025634765625 6880.81591796875 209.15447998046875 402349.96875 240.2888946533203 4902.1337890625 263.1877136230469 6934.14501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676438 PEPMASS=253.144516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676438 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676438 SCANS=1003 55.23158645629883 3344.7890625 60.15952682495117 4143.37939453125 64.74166107177734 4355.673828125 64.76244354248047 4572.7099609375 64.77156829833984 3599.580322265625 65.67220306396484 4007.6474609375 67.91529083251953 4802.748046875 69.23810577392578 4205.82666015625 69.25023651123047 8014.50048828125 69.25495910644531 11124.3818359375 69.25895690917969 12582.59375 69.26212310791016 3912.959716796875 69.26732635498047 15896.912109375 69.27174377441406 14593.2783203125 69.27550506591797 19498.8046875 69.27902221679688 5550.36865234375 69.28490447998047 15039.166015625 69.29067993164062 12242.84765625 69.29949951171875 17574.068359375 69.30375671386719 5623.4716796875 69.30599975585938 6848.45556640625 69.3104476928711 9808.568359375 69.32062530517578 8715.5439453125 69.32662963867188 11436.5615234375 69.33272552490234 5963.46533203125 69.33760070800781 8335.3349609375 69.34100341796875 10037.2451171875 69.3469467163086 5139.1904296875 69.35140991210938 6042.58984375 69.35823822021484 9284.537109375 69.36402130126953 4540.00439453125 69.36772155761719 5222.25 69.37247467041016 5654.56201171875 69.37456512451172 4817.21240234375 69.38127136230469 4760.93017578125 69.38351440429688 3589.391845703125 69.3898696899414 6152.8994140625 69.3974838256836 4473.16015625 69.40909576416016 3428.972412109375 75.09077453613281 3409.086181640625 83.14523315429688 5028.3896484375 83.1658706665039 4069.1650390625 85.38557434082031 5564.990234375 85.40020751953125 15997.6171875 85.41374206542969 4900.05322265625 85.91783905029297 3793.67431640625 86.9490737915039 4245.1591796875 88.66680145263672 3882.170166015625 89.05760955810547 3657.677490234375 91.65245819091797 3851.426025390625 91.80104064941406 3822.058837890625 92.19856262207031 7772.71826171875 92.20413208007812 6591.4638671875 92.21654510498047 12371.92578125 92.22441101074219 15652.212890625 92.23033142089844 9944.2666015625 92.2417984008789 11395.48046875 92.25131225585938 11539.193359375 92.26151275634766 5433.4912109375 92.26907348632812 5656.0595703125 92.27871704101562 11188.8369140625 92.29376983642578 7302.80029296875 92.30603790283203 8440.890625 92.32449340820312 8552.33984375 92.33451843261719 7255.2158203125 92.34343719482422 6484.279296875 92.35017395019531 7710.22802734375 92.36071014404297 6130.9287109375 95.3963394165039 4896.78662109375 102.8746566772461 6034.57568359375 111.92953491210938 3412.462158203125 112.81338500976562 3798.32763671875 128.79627990722656 8699.59375 128.80616760253906 8176.53515625 128.81607055664062 8029.9462890625 128.8307647705078 6841.271484375 128.84027099609375 9698.7666015625 128.87254333496094 6625.021484375 128.88919067382812 10850.1171875 128.9334716796875 8425.271484375 128.9409942626953 6256.53466796875 128.95266723632812 6886.94677734375 131.46351623535156 5388.36083984375 137.11123657226562 4750.15283203125 143.8982391357422 3865.4755859375 168.45834350585938 4415.45654296875 184.6375274658203 4073.039306640625 192.36688232421875 5718.67626953125 192.3915557861328 10594.9677734375 192.40843200683594 11118.8056640625 192.44064331054688 10412.1484375 192.4679718017578 6519.13818359375 192.4969482421875 8509.9111328125 192.5145263671875 7859.91845703125 192.53453063964844 5162.40966796875 192.54335021972656 4853.4580078125 192.56427001953125 9878.7021484375 192.59812927246094 6371.740234375 192.64248657226562 15843.08984375 192.65670776367188 3737.07568359375 192.72024536132812 4837.8408203125 192.78158569335938 3739.79638671875 199.4999237060547 8098.185546875 200.35633850097656 9249.18359375 207.2294921875 4632.11962890625 207.933349609375 4999.37939453125 207.97244262695312 4585.5732421875 209.1546630859375 289405.0 214.638916015625 5603.55029296875 229.81646728515625 3642.43017578125 230.86900329589844 4050.85498046875 230.9346160888672 6350.908203125 231.0320587158203 4601.0966796875 260.8824462890625 4626.9267578125 262.6205749511719 4305.671875 263.21527099609375 6010.19580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676439 PEPMASS=253.144363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676439 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676439 SCANS=1014 58.62066650390625 3214.276611328125 61.346031188964844 4722.361328125 65.74252319335938 4175.5146484375 69.1515884399414 11975.123046875 69.15632629394531 14929.576171875 69.15966796875 8431.826171875 69.16300964355469 10366.76171875 69.16868591308594 14217.59375 69.17356872558594 17851.23828125 69.18159484863281 13782.6318359375 69.18538665771484 15601.6171875 69.1891860961914 10011.2119140625 69.19490814208984 5365.130859375 69.19959259033203 13156.1025390625 69.20762634277344 11686.03125 69.21208190917969 5940.43115234375 69.21836853027344 11495.111328125 69.22364807128906 5683.38232421875 69.22789001464844 6514.4990234375 69.2323226928711 5071.60595703125 69.23674774169922 12688.2744140625 69.24488067626953 7813.916015625 69.24948120117188 5602.216796875 69.25346374511719 8480.04296875 69.2615966796875 6388.73681640625 69.27044677734375 7439.09521484375 69.2780532836914 4546.755859375 69.28732299804688 4344.8115234375 69.30431365966797 6798.8486328125 69.5120849609375 4092.94677734375 76.05166625976562 4407.03173828125 77.00387573242188 3944.208251953125 83.04126739501953 6262.87060546875 85.39128112792969 14553.6083984375 88.68563842773438 5564.85498046875 88.70451354980469 3887.564208984375 92.0643081665039 10497.841796875 92.06924438476562 7334.76416015625 92.08131408691406 9247.7919921875 92.08576202392578 10881.1181640625 92.09139251708984 15910.8740234375 92.10188293457031 10824.61328125 92.10850524902344 7703.818359375 92.11300659179688 6871.33544921875 92.11875915527344 4853.5 92.12388610839844 5222.97900390625 92.1305160522461 8034.470703125 92.14205169677734 8855.552734375 92.15544891357422 6438.22998046875 92.16316223144531 6932.98681640625 92.18087768554688 5336.6240234375 92.1883316040039 6433.12255859375 92.2006607055664 5030.3525390625 92.20671844482422 5061.19482421875 92.21382904052734 8369.8720703125 92.24042510986328 5351.39111328125 92.2663345336914 4060.236083984375 96.20220947265625 4318.99169921875 128.61654663085938 13042.810546875 128.63377380371094 8270.6630859375 128.6602020263672 10834.9970703125 128.67623901367188 5997.541015625 128.6929168701172 8263.306640625 128.71978759765625 7185.59130859375 128.7346649169922 9376.216796875 128.75009155273438 4586.46142578125 128.77745056152344 4980.7255859375 131.46397399902344 5238.40869140625 139.22463989257812 4142.71630859375 168.4770050048828 4569.10888671875 168.85260009765625 3901.600830078125 173.85720825195312 4761.39306640625 182.93923950195312 3716.392333984375 191.46270751953125 4046.19091796875 192.1165008544922 12769.5712890625 192.15252685546875 7275.78466796875 192.1907196044922 15414.87109375 192.25172424316406 9738.0947265625 192.2847900390625 5188.97998046875 192.30368041992188 5484.36865234375 192.3278045654297 8931.6416015625 192.40740966796875 6069.1875 192.64218139648438 8811.7666015625 199.54457092285156 6053.09619140625 200.39556884765625 8616.8330078125 207.97622680664062 5372.72607421875 209.15463256835938 269994.84375 223.88442993164062 3484.70263671875 230.79901123046875 4373.625 250.35752868652344 4730.45703125 263.21942138671875 7858.09033203125 263.8001403808594 3950.146240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676440 PEPMASS=253.144287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676440 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676440 SCANS=1025 55.06444549560547 3733.650634765625 58.20268249511719 3449.3837890625 58.842506408691406 3029.0986328125 59.503929138183594 3433.594970703125 60.73118209838867 3553.9287109375 60.76128005981445 3524.5625 62.92840576171875 4162.119140625 69.0931396484375 5438.08642578125 69.09834289550781 4972.2294921875 69.1059799194336 7576.974609375 69.11141967773438 10464.6806640625 69.11495208740234 14040.1767578125 69.1194839477539 7252.4794921875 69.12306213378906 8656.6064453125 69.12509155273438 6590.380859375 69.13080596923828 26433.556640625 69.13681030273438 3669.947998046875 69.13990783691406 6973.37158203125 69.14329528808594 19122.568359375 69.14735412597656 13960.044921875 69.15745544433594 12080.2978515625 69.16097259521484 9225.82421875 69.16648864746094 10415.3076171875 69.17724609375 11168.15234375 69.1832275390625 12457.02734375 69.19036865234375 13372.1806640625 69.19620513916016 6580.376953125 69.19962310791016 9990.84765625 69.20381164550781 5777.228515625 69.2074203491211 11014.37890625 69.21261596679688 5819.54833984375 69.2159194946289 4035.784912109375 69.2204818725586 3828.280517578125 69.22417449951172 10369.8193359375 69.2295913696289 3874.471923828125 69.23269653320312 4584.21826171875 69.24079132080078 6632.8203125 69.2457275390625 6479.94921875 73.59407043457031 4168.904296875 75.14282989501953 4182.1650390625 85.39761352539062 4716.70751953125 85.40438079833984 16246.7470703125 85.41804504394531 6536.873046875 87.16960906982422 4172.37841796875 88.68660736083984 4655.1064453125 91.99980163574219 5073.77734375 92.0078125 8154.150390625 92.0136947631836 7066.50341796875 92.02506256103516 8031.3994140625 92.0331039428711 15974.4833984375 92.045654296875 4785.0654296875 92.05128479003906 15337.275390625 92.0571060180664 11512.869140625 92.07359313964844 9093.23046875 92.08757781982422 9318.0791015625 92.10286712646484 7594.2001953125 92.11859130859375 6889.73876953125 92.12460327148438 5885.48095703125 92.13202667236328 4341.0654296875 92.1443099975586 6817.31982421875 92.15015411376953 7794.4111328125 92.15862274169922 4955.18115234375 92.16999053955078 4181.130859375 92.17568969726562 4376.2919921875 92.18333435058594 4759.6484375 92.1963882446289 4705.40625 92.27362060546875 3752.976806640625 94.25265502929688 3644.48486328125 95.3952407836914 4417.5517578125 116.20243072509766 3959.789306640625 122.63846588134766 3609.789794921875 128.53167724609375 7376.90234375 128.53965759277344 11175.2109375 128.55064392089844 7462.81640625 128.56118774414062 12014.2529296875 128.58038330078125 9052.755859375 128.5959930419922 3815.4345703125 128.60452270507812 8932.2646484375 128.62583923339844 8780.32421875 128.64613342285156 7715.45361328125 128.6724090576172 9668.0458984375 128.68443298339844 6641.1357421875 128.7155303955078 6542.41455078125 131.46096801757812 7980.2939453125 145.33580017089844 3710.0654296875 150.30947875976562 4428.06640625 156.5017852783203 3841.800048828125 168.51138305664062 3998.79541015625 173.85812377929688 4630.70556640625 181.9716033935547 5441.72216796875 191.99664306640625 11143.4951171875 192.017578125 10489.4970703125 192.037841796875 8273.8330078125 192.06800842285156 9244.7333984375 192.09596252441406 6116.9150390625 192.11395263671875 8237.5595703125 192.15353393554688 12166.5478515625 192.19216918945312 5416.71728515625 192.204345703125 3524.7958984375 192.23312377929688 9676.302734375 192.30520629882812 4006.458251953125 192.64053344726562 6960.79736328125 199.54287719726562 8312.7451171875 200.40834045410156 8713.23828125 207.98016357421875 5626.51123046875 209.15440368652344 362023.15625 214.6415252685547 4234.6611328125 219.07838439941406 4312.1875 230.14527893066406 3788.57421875 230.34808349609375 5801.626953125 263.2231140136719 5338.7412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676441 PEPMASS=253.144363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676441 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676441 SCANS=1016 55.712425231933594 3516.989990234375 60.75691604614258 3582.96826171875 60.86378479003906 4013.79541015625 61.754783630371094 3365.9150390625 63.23097610473633 3869.732666015625 66.45257568359375 3584.595947265625 69.04842376708984 4937.76806640625 69.05235290527344 5587.55859375 69.06153106689453 5508.412109375 69.06513977050781 15741.546875 69.06855773925781 11529.9267578125 69.07430267333984 8868.8173828125 69.078857421875 12473.724609375 69.0828857421875 19778.541015625 69.0873031616211 8098.02783203125 69.0909194946289 21431.98828125 69.10134887695312 8432.9404296875 69.10611724853516 8188.33935546875 69.1092529296875 13135.6123046875 69.11673736572266 15588.560546875 69.12262725830078 8217.1474609375 69.12950134277344 11801.8330078125 69.13407135009766 10576.7783203125 69.14125061035156 5600.87060546875 69.14694213867188 9845.63671875 69.15411376953125 5498.2197265625 69.1584243774414 8471.8505859375 69.16365814208984 4082.03564453125 69.16560363769531 4391.4404296875 69.17068481445312 8403.806640625 69.17466735839844 10574.498046875 69.1882553100586 5357.896484375 69.19163513183594 4737.09814453125 69.19904327392578 4757.39208984375 69.2053451538086 3184.43994140625 69.20830535888672 5618.2509765625 69.23856353759766 3868.810546875 70.93087768554688 3633.898681640625 70.96531677246094 6948.099609375 82.8921890258789 4603.857421875 83.57352447509766 4143.576171875 85.39320373535156 13020.5068359375 85.40653991699219 4925.33544921875 86.27544403076172 4114.89794921875 88.68926239013672 5636.84228515625 91.94065856933594 6340.12158203125 91.94656372070312 8449.0595703125 91.9514389038086 5903.5634765625 91.96818542480469 13802.076171875 91.97441864013672 15174.8837890625 91.98136138916016 7352.14794921875 91.9846420288086 9755.080078125 92.00348663330078 10170.62109375 92.02015686035156 13311.8916015625 92.03691101074219 9035.0341796875 92.04601287841797 9434.283203125 92.05146026611328 4188.9443359375 92.06282806396484 5815.43115234375 92.06745910644531 5117.43701171875 92.0776138305664 6005.03271484375 92.08708190917969 5973.91015625 92.09484100341797 6202.67431640625 92.10309600830078 7786.787109375 92.12906646728516 5393.56201171875 92.17304992675781 4401.63623046875 117.09317016601562 3550.182861328125 122.67579650878906 3980.7802734375 128.44776916503906 11334.482421875 128.46810913085938 8198.7861328125 128.48947143554688 9883.251953125 128.5092315673828 9249.4501953125 128.51895141601562 4066.06494140625 128.5264434814453 5782.74267578125 128.55503845214844 6100.38134765625 128.56593322753906 3791.15283203125 128.59791564941406 5794.55029296875 130.23696899414062 4171.8505859375 132.7623291015625 3963.20556640625 136.77792358398438 4111.64208984375 139.25083923339844 5079.5693359375 166.84689331054688 3671.65869140625 171.573974609375 3706.334228515625 191.87171936035156 12629.9443359375 191.90684509277344 7033.322265625 191.93389892578125 6662.12841796875 191.95082092285156 6064.86083984375 191.96694946289062 8748.232421875 191.98727416992188 8269.77734375 192.0322265625 10851.6171875 192.05767822265625 8272.5595703125 192.08416748046875 4732.32177734375 192.11038208007812 7865.873046875 192.1345977783203 6648.4541015625 192.191162109375 6191.541015625 192.2047576904297 4329.548828125 192.2653045654297 5415.80517578125 192.359130859375 3541.180419921875 199.55279541015625 6904.35205078125 200.41513061523438 7686.2861328125 208.01605224609375 6080.73828125 209.10411071777344 5053.7421875 209.1545867919922 450574.90625 209.3876190185547 4171.63330078125 215.76808166503906 3361.854736328125 217.04002380371094 4761.53515625 243.24896240234375 3704.843017578125 263.2679138183594 5787.513671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676442 PEPMASS=253.144135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetic_acid_isobutyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetic_acid_isobutyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)COC(=O)C INCHI=InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 INCHIAUX=GJRQTCIYDGXPES-UHFFFAOYSA-N PUBMED=8038.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676442 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676442 SCANS=1006 60.14879608154297 3485.27490234375 64.19923400878906 4034.82373046875 64.63121032714844 5071.53857421875 64.6494369506836 3519.264404296875 64.65177917480469 4135.3525390625 67.90105438232422 4706.3720703125 69.01920318603516 5511.64599609375 69.02288818359375 5373.03515625 69.02812194824219 9522.8896484375 69.03546905517578 4691.7412109375 69.04299926757812 19695.572265625 69.05886840820312 12726.009765625 69.0621566772461 10955.4189453125 69.0660171508789 22262.32421875 69.07450103759766 17750.71484375 69.07781982421875 6110.11767578125 69.08335876464844 6706.6826171875 69.0896224975586 6029.408203125 69.09992218017578 13142.0439453125 69.10774230957031 6280.474609375 69.11138153076172 8569.4775390625 69.11650085449219 8246.830078125 69.1241226196289 10403.931640625 69.12796783447266 8630.4013671875 69.13152313232422 7318.11083984375 69.14100646972656 10495.3330078125 69.1448974609375 9092.845703125 69.17385864257812 7303.546875 70.96493530273438 6188.6943359375 74.05596923828125 3840.26611328125 77.40654754638672 3598.531982421875 85.38893127441406 6532.77392578125 85.3953857421875 10642.4140625 85.40087127685547 8435.796875 85.40913391113281 4561.42333984375 88.69805908203125 5580.8583984375 91.88282012939453 4856.1162109375 91.89076232910156 5625.38916015625 91.90969848632812 6668.34619140625 91.91598510742188 10173.1845703125 91.91845703125 10269.1728515625 91.94302368164062 13928.556640625 91.94906616210938 10320.6787109375 91.96146392822266 13385.2890625 91.9673843383789 6766.892578125 91.97480773925781 9184.4111328125 91.9864273071289 4180.64208984375 92.00142669677734 8902.5283203125 92.00730895996094 4904.9755859375 92.01309204101562 8466.345703125 92.02914428710938 7160.2060546875 92.03849792480469 9017.04296875 92.05211639404297 3841.8466796875 92.05782318115234 6412.03662109375 92.08940887451172 5945.3173828125 95.37876892089844 5972.30029296875 97.50472259521484 3509.978515625 105.8294906616211 3797.379638671875 110.67694854736328 4014.88232421875 111.12252044677734 3447.33544921875 124.30157470703125 4448.12548828125 128.36514282226562 8141.0126953125 128.3737030029297 6222.77392578125 128.3905792236328 5094.65869140625 128.40977478027344 9318.78125 128.43077087402344 4063.3623046875 128.43943786621094 7197.95751953125 128.45037841796875 8857.6962890625 128.46116638183594 5334.60302734375 128.46705627441406 5132.97412109375 128.51487731933594 8268.0517578125 128.55667114257812 7953.77783203125 130.1141357421875 4404.25732421875 168.13136291503906 3548.116455078125 168.50552368164062 5885.25537109375 168.54005432128906 4335.330078125 175.26345825195312 4130.2734375 178.08546447753906 4520.29345703125 181.137939453125 4413.36572265625 181.2925262451172 3479.787841796875 182.06564331054688 4452.76806640625 188.59725952148438 3708.129150390625 191.7466278076172 7165.86376953125 191.7721710205078 7441.84228515625 191.78660583496094 4388.24072265625 191.80862426757812 9444.685546875 191.82522583007812 9641.5654296875 191.86485290527344 11202.064453125 191.92144775390625 11240.3251953125 191.99951171875 13262.2021484375 192.0771942138672 8538.65625 192.22935485839844 3997.67919921875 192.5221710205078 4079.44287109375 192.60264587402344 5996.67578125 200.43524169921875 6107.58740234375 204.3369598388672 3756.703857421875 209.1544952392578 281997.5625 212.72061157226562 3691.337646484375 214.6035614013672 4024.700927734375 220.3534698486328 4032.0400390625 263.29052734375 5110.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006676443 PEPMASS=116.035652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676443 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676443 SCANS=199 50.00869369506836 7757.3935546875 51.24437713623047 8108.35400390625 54.12495040893555 7868.609375 54.13593673706055 9153.6591796875 54.14018249511719 8475.3408203125 54.14200973510742 12239.1220703125 54.14484786987305 15672.095703125 54.14787292480469 23604.724609375 54.150543212890625 13925.193359375 54.15298843383789 18991.61328125 54.15638732910156 42332.26953125 54.16102600097656 58884.15234375 54.16658020019531 36841.01953125 54.168827056884766 33128.16015625 54.17256164550781 70542.5546875 54.175086975097656 22135.51953125 54.177310943603516 40493.17578125 54.181461334228516 77496.71875 54.188838958740234 15966.8935546875 54.191444396972656 21172.20703125 54.193634033203125 19280.66796875 54.19717025756836 23316.328125 54.20043182373047 25600.251953125 54.204429626464844 42793.09375 54.21595001220703 42556.375 54.218814849853516 24897.404296875 54.22249984741211 13825.798828125 54.227439880371094 33546.27734375 54.229949951171875 23753.51953125 54.233978271484375 19379.275390625 54.23881912231445 21287.37890625 54.24229431152344 21562.4296875 54.24603271484375 14539.2451171875 54.25010681152344 21697.2421875 54.252437591552734 16784.357421875 54.257503509521484 9357.2724609375 54.26133728027344 12983.6865234375 54.263614654541016 10325.677734375 54.266456604003906 13506.2568359375 54.27308654785156 11958.9453125 54.27565383911133 18198.6875 54.2786750793457 9599.68359375 55.09580993652344 9242.9873046875 57.87386703491211 10530.2294921875 61.19219207763672 10178.634765625 65.41692352294922 10809.158203125 65.44944763183594 9931.7607421875 66.00178527832031 7848.5693359375 69.5554428100586 15566.638671875 69.56005859375 25333.017578125 69.56289672851562 25100.65625 69.57152557373047 21315.79296875 69.57896423339844 41058.5390625 69.58587646484375 23894.837890625 69.59200286865234 31416.765625 69.60240936279297 15905.98828125 69.60652160644531 18373.904296875 69.61167907714844 10493.1748046875 69.6151123046875 16322.0517578125 69.62202453613281 15635.583984375 69.6250991821289 23617.76171875 69.6292724609375 21845.6171875 69.64214324951172 17597.58984375 69.64459991455078 19882.84765625 69.65235900878906 10614.791015625 69.65767669677734 10956.1728515625 69.6612319946289 10828.4609375 69.66500854492188 11969.6396484375 69.67498779296875 11198.8427734375 69.68109130859375 13807.6015625 71.28099822998047 7832.5419921875 72.04590606689453 141529.625 73.93543243408203 10570.7255859375 73.9367446899414 7486.43017578125 73.9430923461914 14231.830078125 73.94490051269531 11053.537109375 73.9463882446289 9197.25390625 73.9585189819336 18185.6015625 73.96439361572266 24825.705078125 73.96826934814453 28620.974609375 73.97203063964844 19782.96875 73.97345733642578 17380.056640625 73.97577667236328 25002.638671875 73.97745513916016 21131.150390625 73.97956085205078 24339.251953125 73.98163604736328 26711.931640625 73.98539733886719 27226.5390625 73.98719787597656 25517.810546875 73.98912811279297 29073.072265625 73.99105072021484 29924.796875 73.99307250976562 35567.8984375 73.994873046875 33006.3359375 73.99700164794922 43958.171875 74.0007553100586 44790.24609375 74.00277709960938 50799.71484375 74.00654602050781 59255.8671875 74.00867462158203 69621.6171875 74.0123519897461 84082.0625 74.0142593383789 87294.1796875 74.01580810546875 76314.078125 74.01851654052734 125488.8359375 74.02503204345703 15388323.0 74.030517578125 121519.7421875 74.03352355957031 99219.375 74.03519439697266 78969.109375 74.03713989257812 73101.640625 74.0393295288086 90294.5078125 74.04301452636719 55955.00390625 74.04502868652344 55782.46875 74.04644012451172 40559.94921875 74.04883575439453 46306.6875 74.05085754394531 45517.671875 74.05473327636719 39968.23046875 74.05855560302734 36028.359375 74.06019592285156 27212.05859375 74.06240844726562 32609.99609375 74.06391906738281 23369.408203125 74.06620025634766 25489.28125 74.06796264648438 21298.853515625 74.06998443603516 20678.943359375 74.07188415527344 21591.033203125 74.07392120361328 22570.5 74.07561492919922 18873.91796875 74.07774353027344 21515.7265625 74.07978057861328 20273.40234375 74.0875015258789 24664.548828125 74.089111328125 14399.529296875 74.09523010253906 17787.30859375 74.10089874267578 12633.3232421875 74.10277557373047 11367.28515625 74.10460662841797 9713.0615234375 74.112548828125 15214.9873046875 74.11456298828125 11689.5654296875 74.11836242675781 14723.7490234375 74.11992645263672 8543.33984375 74.21027374267578 11584.828125 84.02366638183594 9771.0625 85.32264709472656 13773.0224609375 85.3365249633789 25146.455078125 85.3507080078125 8957.220703125 92.6008529663086 16143.1435546875 92.60639190673828 19969.3984375 92.61862182617188 12077.5009765625 92.62953186035156 28989.265625 92.63257598876953 31040.990234375 92.64197540283203 25839.642578125 92.65187072753906 16143.4130859375 92.66490936279297 14026.853515625 92.6725845336914 15817.7587890625 92.67416381835938 15784.01171875 92.68148040771484 10133.888671875 92.68624877929688 13237.23046875 92.70101165771484 11228.0029296875 92.70718383789062 21430.6953125 92.72623443603516 12037.4892578125 92.7318115234375 21400.4765625 92.75948333740234 13462.2705078125 116.03561401367188 978103.8125 116.39618682861328 9511.1796875 117.51870727539062 10046.08203125 120.41126251220703 9033.6025390625 129.3651885986328 15842.56640625 129.37228393554688 25950.796875 129.38926696777344 9686.462890625 129.40554809570312 19455.986328125 129.41712951660156 17514.501953125 129.42965698242188 10097.3818359375 129.45057678222656 17959.173828125 129.4630889892578 9431.76171875 129.4943084716797 13591.880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676444 PEPMASS=233.078033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676444 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676444 SCANS=200 51.62160110473633 3674.46875 54.141357421875 9520.8310546875 54.144832611083984 10188.986328125 54.14756774902344 6976.283203125 54.15070343017578 18223.26953125 54.15279006958008 25057.203125 54.155399322509766 12102.017578125 54.15730285644531 14906.46484375 54.15995788574219 14162.482421875 54.161319732666016 13382.7900390625 54.163909912109375 27208.353515625 54.16908645629883 16850.931640625 54.17112731933594 23156.693359375 54.173011779785156 23518.1484375 54.17781066894531 18477.404296875 54.18259048461914 12004.6884765625 54.18545150756836 11795.7451171875 54.18829345703125 16609.52734375 54.19233322143555 16026.7919921875 54.19403076171875 19687.3671875 54.200138092041016 12646.6396484375 54.20687484741211 16539.3828125 54.21170425415039 17081.125 54.2144889831543 12507.0888671875 54.219078063964844 16249.6953125 54.22250747680664 9363.302734375 54.22583770751953 7371.6064453125 54.23093032836914 16645.650390625 54.233463287353516 11609.0693359375 54.23715591430664 5298.041015625 54.24264144897461 8757.2373046875 54.24495315551758 11007.2744140625 54.24852752685547 6301.453125 54.254512786865234 6310.31884765625 54.25680923461914 8452.998046875 54.263004302978516 4051.03466796875 54.26606750488281 4899.61572265625 54.26844787597656 7283.10546875 54.280269622802734 6460.7705078125 55.818538665771484 4176.4150390625 65.44446563720703 4367.046875 69.53826904296875 5083.11669921875 69.54729461669922 4378.978515625 69.55018615722656 9728.9326171875 69.55423736572266 12651.7138671875 69.56114196777344 5407.82763671875 69.56672668457031 17867.423828125 69.57108306884766 12660.2138671875 69.5762710571289 3273.612060546875 69.57933807373047 21325.46484375 69.58293151855469 5088.41357421875 69.58525085449219 3989.79248046875 69.59745788574219 11625.3095703125 69.6044692993164 11079.005859375 69.61167907714844 8632.275390625 69.61878204345703 12165.4345703125 69.62320709228516 4767.02197265625 69.62944793701172 7352.79345703125 69.63584899902344 12893.3984375 69.64713287353516 11946.0283203125 69.65242004394531 6414.80810546875 69.66002655029297 3683.76904296875 69.66427612304688 10490.962890625 69.66878509521484 3421.343505859375 69.6767578125 3802.69580078125 69.68144226074219 6150.62255859375 69.68460083007812 4751.79833984375 69.69818878173828 4114.21728515625 69.70254516601562 3775.440185546875 69.71109008789062 3897.406494140625 69.73505401611328 4386.58447265625 74.02505493164062 241122.953125 74.6855239868164 3565.925048828125 81.1682357788086 3815.255615234375 84.25894165039062 4513.32275390625 85.17660522460938 3793.12158203125 85.33240509033203 4473.24462890625 85.33856964111328 12878.4169921875 89.4012222290039 4134.2333984375 92.10228729248047 3713.15185546875 92.59241485595703 6353.69140625 92.5981674194336 3621.1318359375 92.60674285888672 5612.2548828125 92.6116714477539 6071.95556640625 92.61776733398438 11192.8466796875 92.62461853027344 7003.755859375 92.63212585449219 8134.595703125 92.65221405029297 4551.07763671875 92.65806579589844 7177.68701171875 92.66931915283203 7654.16845703125 92.68707275390625 6057.51953125 92.69096374511719 6324.97314453125 92.69768524169922 4705.93115234375 92.71786499023438 6870.328125 92.72857666015625 5544.32861328125 92.73677825927734 5764.11083984375 92.75328826904297 6515.19140625 115.9316177368164 4104.619140625 115.9359130859375 4881.5546875 115.95048522949219 4568.60498046875 115.95516204833984 5152.14892578125 115.95902252197266 5115.4365234375 115.96317291259766 4848.96044921875 115.96991729736328 7950.13232421875 115.97728729248047 10147.697265625 115.98442840576172 10712.1123046875 115.98921203613281 10164.376953125 115.9928970336914 9606.224609375 116.00404357910156 15567.794921875 116.01132202148438 17323.8125 116.01557922363281 20077.158203125 116.02244567871094 22433.015625 116.03556823730469 3742971.75 116.04576110839844 19928.263671875 116.05271911621094 22914.044921875 116.05952453613281 15000.5126953125 116.06427001953125 15242.5390625 116.06816864013672 13376.189453125 116.07563781738281 12355.5751953125 116.0795669555664 11965.97265625 116.08338165283203 9299.1171875 116.09044647216797 10397.1171875 116.09487915039062 7239.03466796875 116.1018295288086 6059.337890625 116.10626220703125 5106.2236328125 116.11007690429688 4846.99951171875 116.11357116699219 4896.6806640625 116.12100219726562 6152.04296875 129.3128662109375 5590.23876953125 129.3450164794922 6199.9326171875 129.35546875 8942.9560546875 129.3634490966797 3806.673828125 129.37527465820312 8491.3203125 129.40298461914062 7620.75732421875 129.41885375976562 6007.73779296875 129.43678283691406 5720.802734375 129.46224975585938 8548.3203125 129.50872802734375 5488.19091796875 129.5167694091797 5136.478515625 131.2704620361328 7218.61767578125 138.22764587402344 4181.55810546875 165.53627014160156 3924.143310546875 167.2559814453125 4532.369140625 173.6050567626953 6215.0673828125 180.77224731445312 5179.1083984375 188.38287353515625 3906.2099609375 190.9546356201172 3917.297119140625 190.97813415527344 4439.306640625 191.02980041503906 9150.4267578125 191.0437469482422 8138.640625 191.11122131347656 45442.234375 191.17271423339844 10282.1943359375 191.19119262695312 7846.033203125 191.2240447998047 5381.0185546875 191.2832794189453 4038.981201171875 191.3220672607422 4655.4130859375 191.43252563476562 3912.816162109375 192.36305236816406 6762.99560546875 193.2147979736328 9471.4541015625 193.2286834716797 10113.4814453125 193.26271057128906 6311.61962890625 193.29083251953125 8497.123046875 193.30923461914062 6676.75341796875 193.32504272460938 5589.0322265625 193.34835815429688 6374.98828125 193.36268615722656 4961.40869140625 193.3887939453125 9611.6474609375 193.4108428955078 9917.7587890625 193.49258422851562 6798.533203125 193.5094451904297 5024.09033203125 193.56942749023438 4877.01513671875 199.1576385498047 5754.3486328125 199.9967803955078 8603.8984375 204.1772918701172 4329.79638671875 206.49005126953125 6535.4736328125 207.88658142089844 3626.86865234375 223.46510314941406 4424.349609375 231.75941467285156 4246.193359375 233.18069458007812 4944.953125 233.39004516601562 5935.4833984375 234.50759887695312 3942.31787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676445 PEPMASS=116.035553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676445 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676445 SCANS=188 51.622344970703125 5321.69287109375 52.146053314208984 3645.425537109375 54.156333923339844 6143.82373046875 54.16134262084961 13588.146484375 54.164146423339844 11143.1845703125 54.167869567871094 16298.9375 54.169891357421875 10231.384765625 54.173038482666016 22288.1171875 54.174991607666016 22945.58984375 54.17913818359375 23585.578125 54.18576431274414 24808.76953125 54.18947982788086 13695.7666015625 54.195762634277344 26251.646484375 54.19858932495117 13175.673828125 54.20340347290039 31227.58984375 54.2132453918457 6050.5986328125 54.21552276611328 7716.0927734375 54.22029495239258 14788.7119140625 54.22386169433594 6407.455078125 54.22718811035156 17449.57421875 54.2326774597168 13905.701171875 54.23843002319336 15558.171875 54.245216369628906 13964.3046875 54.24990463256836 5641.80029296875 54.25388717651367 5939.109375 54.25688934326172 12876.169921875 54.2590446472168 10476.7802734375 54.265594482421875 7208.62646484375 54.26872634887695 11735.9248046875 54.276676177978516 5617.7119140625 54.279998779296875 8083.03955078125 54.2822380065918 6033.8115234375 54.28815460205078 4983.6865234375 54.29191207885742 8573.0283203125 54.29389953613281 8053.7490234375 54.30043029785156 3961.276611328125 67.17650604248047 3839.56005859375 69.5627212524414 7077.03076171875 69.57145690917969 8230.517578125 69.57598114013672 6284.3701171875 69.57948303222656 13941.20703125 69.58290100097656 6390.98095703125 69.5859375 7592.66162109375 69.58818054199219 11384.7578125 69.59700775146484 13628.7099609375 69.60255432128906 7692.68310546875 69.60768127441406 9159.572265625 69.62060546875 18285.87890625 69.62406158447266 4779.90966796875 69.63424682617188 7977.82177734375 69.63606262207031 8516.115234375 69.6387710571289 4904.16064453125 69.64657592773438 8803.75 69.65083312988281 6959.28173828125 69.6539535522461 10296.63671875 69.66460418701172 7508.26806640625 69.67137908935547 5597.205078125 69.67515563964844 4811.45947265625 69.68157958984375 7753.77685546875 69.69158935546875 4805.7958984375 72.04595184326172 56750.44140625 73.78238677978516 6503.51708984375 73.93346405029297 4354.07177734375 73.93515014648438 4640.291015625 73.943115234375 6841.5673828125 73.9452133178711 6279.595703125 73.94889068603516 8772.294921875 73.95028686523438 5840.0712890625 73.95271301269531 8351.2333984375 73.95652770996094 9230.5830078125 73.95850372314453 7776.978515625 73.96206665039062 5878.17333984375 73.96427917480469 9115.576171875 73.96581268310547 6823.2802734375 73.96817016601562 11064.2646484375 73.97195434570312 10167.7705078125 73.97370910644531 8069.81982421875 73.97535705566406 7172.61181640625 73.9777603149414 12854.462890625 73.97943115234375 10475.3251953125 73.9814682006836 10646.54296875 73.98348999023438 12184.8955078125 73.98729705810547 12894.7119140625 73.98908233642578 12106.27734375 73.99116516113281 16586.4375 73.99291229248047 13761.1669921875 73.994873046875 15747.34375 73.99707794189453 21556.974609375 74.00078582763672 20831.943359375 74.00263214111328 20677.08203125 74.00447845458984 20793.009765625 74.00651550292969 26362.900390625 74.0084228515625 28256.31640625 74.01021575927734 27762.080078125 74.0123519897461 39993.765625 74.01409912109375 35816.64453125 74.01614379882812 42187.609375 74.01766204833984 32659.05859375 74.02503204345703 6994072.0 74.03158569335938 44008.82421875 74.03321838378906 37244.37890625 74.03536987304688 41454.96484375 74.03704833984375 31593.693359375 74.0392074584961 35436.67578125 74.04110717773438 30812.876953125 74.04285430908203 23859.880859375 74.04496765136719 24998.658203125 74.04686737060547 24060.634765625 74.04882049560547 21814.064453125 74.05074310302734 18842.513671875 74.05467224121094 18829.43359375 74.05659484863281 15990.61328125 74.06043243408203 16978.873046875 74.06224060058594 13393.2021484375 74.06416320800781 11736.42578125 74.066162109375 11874.4130859375 74.06803894042969 10370.7626953125 74.06986999511719 8975.6943359375 74.07191467285156 9703.083984375 74.07393646240234 10996.125 74.07575225830078 8854.8876953125 74.07746124267578 7090.654296875 74.07970428466797 8540.3974609375 74.08132934570312 6468.17236328125 74.08365631103516 9797.009765625 74.08746337890625 9509.9716796875 74.08906555175781 6285.35107421875 74.0911636352539 5928.97802734375 74.09297943115234 5448.9140625 74.09525299072266 8537.3515625 74.1009292602539 7472.78662109375 74.1026840209961 5479.0380859375 74.10464477539062 4643.20703125 74.10623168945312 3706.34130859375 74.10875701904297 7657.20654296875 74.11254119873047 5809.693359375 74.11412048339844 3823.32373046875 74.21094512939453 6244.52734375 79.58168029785156 4102.478515625 85.32920837402344 14170.8408203125 85.33412170410156 3719.08935546875 89.67549896240234 3741.505859375 92.62628936767578 7766.50830078125 92.63134765625 7181.64697265625 92.63963317871094 8933.7119140625 92.65373229980469 12239.5703125 92.6670150756836 5435.931640625 92.677734375 3958.02587890625 92.68441009521484 9688.7958984375 92.7026138305664 7026.94091796875 92.7095947265625 10212.5771484375 92.7147445678711 4699.208984375 92.73561096191406 11156.86328125 92.74691772460938 6017.0224609375 92.77214050292969 7660.33349609375 92.78372955322266 5507.09423828125 92.7968521118164 4160.5908203125 92.85025787353516 4022.45361328125 104.7889404296875 3569.434326171875 116.03562927246094 756405.1875 117.96499633789062 5139.2607421875 129.39163208007812 3806.033203125 129.40155029296875 10700.3056640625 129.41143798828125 5486.62109375 129.42529296875 4486.2421875 129.4414825439453 8024.818359375 129.4739990234375 6040.90234375 129.49049377441406 8762.8037109375 129.53298950195312 6935.9873046875 129.5452880859375 3794.273193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676446 PEPMASS=255.059647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676446 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676446 SCANS=203 62.349403381347656 4262.5166015625 65.35072326660156 4514.126953125 69.1391372680664 4155.49462890625 69.57112121582031 8569.9853515625 69.576171875 9444.0244140625 69.57911682128906 8853.984375 69.58248901367188 5224.8935546875 69.58893585205078 12314.94140625 69.59402465820312 16280.9892578125 69.5993881225586 14387.236328125 69.60372924804688 8248.69921875 69.61286163330078 15476.267578125 69.61732482910156 8605.876953125 69.62291717529297 7290.37158203125 69.6302261352539 8372.0537109375 69.64047241210938 9770.7333984375 69.64616394042969 13189.9150390625 69.65258026123047 6699.24169921875 69.65837097167969 4574.31640625 69.66230773925781 9537.4560546875 69.67860412597656 7663.35107421875 69.68637084960938 5279.796875 69.69501495361328 8336.6474609375 69.7119369506836 5120.41015625 74.02497863769531 30912.52734375 83.80670928955078 4639.3173828125 85.32640075683594 14945.509765625 85.33419036865234 4538.98046875 92.62245178222656 3534.14306640625 92.62806701660156 7277.87451171875 92.64232635498047 7395.56787109375 92.64763641357422 10174.4775390625 92.65605163574219 12636.0615234375 92.66785430908203 8728.3837890625 92.67780303955078 12201.4345703125 92.68475341796875 5776.50146484375 92.68634796142578 5833.275390625 92.69364929199219 4841.3330078125 92.70645904541016 10052.58203125 92.71310424804688 3628.348388671875 92.72879028320312 7406.86279296875 92.75416564941406 8099.41845703125 92.77867126464844 6662.87353515625 92.81652069091797 4727.4560546875 103.89144897460938 3642.42431640625 108.11628723144531 3524.968994140625 116.03556823730469 495700.03125 121.22865295410156 4656.080078125 122.22418975830078 4133.14599609375 129.12937927246094 4561.744140625 129.38705444335938 6496.98046875 129.40213012695312 10526.7763671875 129.422607421875 5955.1923828125 129.43055725097656 5447.8486328125 129.43812561035156 4859.18408203125 129.4461669921875 6103.45947265625 129.46466064453125 5904.798828125 129.47242736816406 4363.67333984375 129.48141479492188 6590.22265625 129.52597045898438 5543.6318359375 129.5387725830078 4236.1962890625 131.26890563964844 5737.99658203125 141.46241760253906 4265.685546875 167.24795532226562 4555.15283203125 176.9564666748047 4068.67138671875 192.35496520996094 6310.60107421875 193.21826171875 4654.75537109375 193.28321838378906 8727.40234375 193.302001953125 9030.091796875 193.3301544189453 5036.2490234375 193.36077880859375 8666.7431640625 193.38099670410156 9587.5751953125 193.4390106201172 9531.677734375 193.51669311523438 4754.19189453125 193.53074645996094 6282.8134765625 193.6106414794922 4424.1708984375 193.67306518554688 4227.9833984375 199.15960693359375 6256.029296875 199.99769592285156 7404.78271484375 206.48455810546875 7210.95068359375 207.39830017089844 5053.89208984375 261.33624267578125 7274.84326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676447 PEPMASS=116.035515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676447 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676447 SCANS=198 52.42936325073242 4635.76953125 54.13113021850586 5088.966796875 54.13458251953125 9932.7548828125 54.13763427734375 9299.48046875 54.143070220947266 18846.533203125 54.145992279052734 21962.427734375 54.151100158691406 12675.0126953125 54.15483093261719 28249.580078125 54.159568786621094 31281.962890625 54.1630744934082 25284.361328125 54.16541290283203 15319.810546875 54.16818618774414 19539.890625 54.17123031616211 25884.703125 54.1729621887207 30930.828125 54.17638397216797 21121.44140625 54.17917251586914 15069.78125 54.18595504760742 16034.6240234375 54.18841552734375 13080.6474609375 54.191280364990234 18191.16015625 54.194427490234375 9280.6240234375 54.19677734375 22943.513671875 54.19987487792969 11322.7998046875 54.20555877685547 17742.75390625 54.20819091796875 13571.38671875 54.211021423339844 10185.9501953125 54.214195251464844 6307.61962890625 54.21724319458008 21838.052734375 54.22012710571289 5932.05322265625 54.22336959838867 5458.2255859375 54.228763580322266 23205.4296875 54.2348747253418 6730.556640625 54.24018096923828 16877.041015625 54.251766204833984 11779.1142578125 54.26325988769531 8914.83984375 54.2754020690918 4612.142578125 69.53759002685547 6664.873046875 69.54163360595703 14519.853515625 69.54717254638672 7781.14892578125 69.55035400390625 7557.45166015625 69.55509185791016 7026.30517578125 69.55877685546875 18683.9921875 69.56068420410156 20888.13671875 69.56648254394531 20762.087890625 69.56956481933594 13077.982421875 69.57421112060547 16373.291015625 69.57793426513672 12457.49609375 69.58097839355469 16720.05859375 69.5863265991211 10183.6904296875 69.59014892578125 11262.2548828125 69.59963989257812 14008.9443359375 69.60798645019531 7088.72509765625 69.6155776977539 14036.0654296875 69.62413787841797 6291.9814453125 69.63220977783203 7915.48583984375 69.64120483398438 7912.58154296875 69.64553833007812 9897.240234375 69.65446472167969 6520.03759765625 69.66246032714844 6728.19091796875 69.69619750976562 5757.302734375 69.70049285888672 4942.2138671875 72.04590606689453 78405.4140625 72.32701110839844 5273.34521484375 73.04594421386719 4529.9443359375 73.92205047607422 6990.7373046875 73.92334747314453 4316.9794921875 73.93734741210938 8002.6630859375 73.94493865966797 7170.3720703125 73.94670867919922 6014.5576171875 73.94895935058594 8182.02783203125 73.95059204101562 7146.54638671875 73.95262145996094 10109.0703125 73.95404815673828 6524.640625 73.95661926269531 10148.7421875 73.9604263305664 12665.1640625 73.96260070800781 12319.8427734375 73.96624755859375 15202.7060546875 73.97000885009766 13314.818359375 73.97203826904297 13012.5771484375 73.97572326660156 11284.1904296875 73.9774398803711 10327.0947265625 73.97968292236328 18581.064453125 73.98126983642578 12642.4130859375 73.98309326171875 10894.611328125 73.9853744506836 16269.4228515625 73.9873046875 19629.5859375 73.98902893066406 14783.826171875 73.99076843261719 13031.7744140625 73.99312591552734 23839.98828125 73.99481964111328 18441.3828125 73.99695587158203 21574.822265625 73.99850463867188 19613.91015625 74.0008544921875 31191.275390625 74.00223541259766 22550.64453125 74.00460815429688 31164.54296875 74.00650787353516 35063.48828125 74.00820922851562 29866.5859375 74.01053619384766 51764.34765625 74.01429748535156 56298.55859375 74.01590728759766 44910.921875 74.01812744140625 58260.59375 74.02500915527344 8556643.0 74.03349304199219 58603.16015625 74.03514862060547 45521.42578125 74.03739166259766 55389.62109375 74.0411148071289 39015.37109375 74.04293060302734 30643.900390625 74.04499053955078 32303.337890625 74.04681396484375 27145.3984375 74.04881286621094 26450.755859375 74.05076599121094 24209.361328125 74.05228424072266 17469.25390625 74.05467987060547 22521.87890625 74.05632781982422 16945.76953125 74.05853271484375 21125.267578125 74.06031799316406 16870.13671875 74.06217193603516 13981.2861328125 74.06414794921875 13742.275390625 74.06623840332031 16450.533203125 74.06793975830078 12272.609375 74.06990051269531 11400.9677734375 74.07196807861328 13517.3642578125 74.07389831542969 13011.32421875 74.07577514648438 11057.3583984375 74.07748413085938 8664.5322265625 74.07954406738281 8858.71875 74.0893783569336 9509.6923828125 74.09115600585938 8162.87841796875 74.0931625366211 8340.1630859375 74.09506225585938 7348.89697265625 74.096923828125 7143.599609375 74.09905242919922 10733.673828125 74.10672760009766 7781.9462890625 74.10870361328125 9016.650390625 74.1125717163086 7892.2890625 74.11644744873047 7226.4462890625 74.11804962158203 6239.14892578125 74.2108383178711 8689.96484375 84.1949691772461 4961.716796875 84.57344055175781 5542.1943359375 85.32293701171875 6315.39501953125 85.32948303222656 13245.2890625 89.74088287353516 5111.78564453125 92.57648468017578 5906.95947265625 92.58332824707031 5343.30078125 92.60102844238281 10219.87890625 92.6126937866211 12593.6435546875 92.61802673339844 7711.236328125 92.62522888183594 17088.5390625 92.63755798339844 11955.1552734375 92.64411163330078 9422.810546875 92.64930725097656 7301.86376953125 92.66351318359375 11418.9326171875 92.68843841552734 10922.23828125 92.70184326171875 6416.8955078125 92.71076202392578 6563.4912109375 92.7149887084961 8983.3369140625 92.72044372558594 5805.56494140625 92.72747039794922 7505.04296875 105.70849609375 5527.39990234375 112.49661254882812 4950.73046875 116.03559112548828 1083651.5 126.82710266113281 4169.166015625 129.33984375 9900.3603515625 129.35211181640625 7368.81396484375 129.3631591796875 4961.00390625 129.37008666992188 7957.25537109375 129.3828582763672 9967.6787109375 129.39447021484375 8312.984375 129.42662048339844 9556.5625 129.4385528564453 6215.3583984375 129.46847534179688 8925.69921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676448 PEPMASS=233.07785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676448 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676448 SCANS=201 54.13384246826172 5948.29296875 54.13675308227539 7324.791015625 54.139984130859375 10687.6220703125 54.14299011230469 10867.7880859375 54.147727966308594 19895.693359375 54.15123748779297 21594.634765625 54.15476989746094 16149.638671875 54.158729553222656 20660.83203125 54.162315368652344 29106.185546875 54.16590118408203 17568.234375 54.1689338684082 15985.58203125 54.17145919799805 14536.30859375 54.17369079589844 15392.3623046875 54.17716979980469 13991.96484375 54.18043518066406 24567.59375 54.18334197998047 19413.28515625 54.185447692871094 4875.1748046875 54.190208435058594 11074.1591796875 54.192626953125 13774.6357421875 54.194332122802734 13239.7900390625 54.202701568603516 14115.7294921875 54.204742431640625 8232.4990234375 54.207271575927734 9816.9892578125 54.212989807128906 10721.51171875 54.214866638183594 17925.02734375 54.218631744384766 13660.283203125 54.22445297241211 8251.5048828125 54.22653579711914 14299.986328125 54.230045318603516 9337.05078125 54.23591613769531 8055.20703125 54.238037109375 10443.3349609375 54.241600036621094 7805.67578125 54.2498779296875 6131.5693359375 54.253273010253906 5360.28125 54.26176452636719 7166.55517578125 54.27291488647461 4554.40771484375 65.3322982788086 4170.0927734375 68.96040344238281 3915.98388671875 69.53717041015625 5251.56591796875 69.5463638305664 8254.791015625 69.54949188232422 12279.646484375 69.55418395996094 6409.38916015625 69.5597915649414 10038.869140625 69.56562042236328 22089.369140625 69.57101440429688 8305.8125 69.57382202148438 7600.00146484375 69.57793426513672 8042.39013671875 69.58277893066406 13462.0126953125 69.58756256103516 13550.15234375 69.59211730957031 12040.8232421875 69.59526062011719 5182.83447265625 69.60693359375 5887.09033203125 69.61174011230469 7403.85888671875 69.61324310302734 5485.48583984375 69.6216812133789 6125.72265625 69.62500762939453 10793.2529296875 69.63114166259766 5687.19384765625 69.63829040527344 6344.5517578125 69.64208221435547 11195.1875 69.64703369140625 5236.509765625 69.6550064086914 7806.818359375 69.65876007080078 7151.98486328125 69.67581176757812 4850.83251953125 70.70948791503906 4130.70751953125 74.0250015258789 191330.890625 83.1731185913086 3969.836669921875 84.05418395996094 4235.982421875 85.31298065185547 4910.38525390625 85.32705688476562 16067.9580078125 92.58755493164062 5660.09716796875 92.60169219970703 7233.947265625 92.61203002929688 18067.373046875 92.61763763427734 6218.28125 92.62786102294922 6592.52099609375 92.63850402832031 13179.8564453125 92.64576721191406 8017.4248046875 92.6517562866211 6434.8251953125 92.65713500976562 4930.2255859375 92.66426849365234 5133.5234375 92.66761016845703 4999.89013671875 92.68277740478516 5223.22802734375 92.69642639160156 7942.869140625 92.7040786743164 6860.8740234375 92.71321105957031 4454.84619140625 92.7226791381836 8149.251953125 92.72994995117188 6639.46728515625 97.71928405761719 3703.935791015625 98.981689453125 3798.342529296875 107.84891510009766 3743.66552734375 115.90705108642578 4562.26416015625 115.91291809082031 3984.78759765625 115.97314453125 6270.12255859375 115.97775268554688 4916.025390625 115.98538970947266 5958.73779296875 115.99275970458984 7331.52734375 115.99752807617188 7401.74560546875 116.00038146972656 9360.9921875 116.00760650634766 11916.3251953125 116.0152587890625 17490.197265625 116.02214813232422 18950.626953125 116.0355453491211 2778239.75 116.0526351928711 20500.623046875 116.05940246582031 10696.7529296875 116.06779479980469 12485.9697265625 116.0754165649414 7985.1240234375 116.0796890258789 6159.04833984375 116.08683013916016 7365.7861328125 116.10332489013672 4097.947265625 116.1094741821289 5141.1044921875 116.14298248291016 3962.34375 116.14743041992188 3729.978515625 124.15888214111328 3893.846435546875 129.34237670898438 8462.96484375 129.35032653808594 7556.64404296875 129.37120056152344 4735.98095703125 129.3851318359375 11824.33203125 129.4139862060547 6767.818359375 129.42713928222656 4702.41796875 129.43643188476562 8512.302734375 129.4536895751953 4231.01611328125 129.48008728027344 7020.34228515625 129.6941680908203 4939.87646484375 131.2709197998047 4840.3642578125 167.2559814453125 4101.931640625 192.35711669921875 3946.93310546875 192.3697967529297 5258.35498046875 193.20616149902344 7681.90234375 193.2540740966797 8624.509765625 193.2713623046875 13219.1513671875 193.3304901123047 7733.0185546875 193.36891174316406 12028.22265625 193.40994262695312 7738.1962890625 193.44613647460938 9493.69140625 193.48692321777344 5764.79296875 193.52349853515625 5671.353515625 199.15628051757812 6675.74365234375 199.99635314941406 8150.17236328125 206.48202514648438 5311.982421875 220.6639862060547 4880.3056640625 233.1459503173828 3768.48974609375 233.39869689941406 3818.7490234375 233.59823608398438 3940.2255859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676449 PEPMASS=255.059555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676449 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676449 SCANS=211 63.465965270996094 3807.058837890625 69.54837799072266 12845.3134765625 69.5518569946289 11569.818359375 69.56201171875 13020.779296875 69.56745147705078 18248.1171875 69.57616424560547 11159.0947265625 69.5774154663086 11321.498046875 69.58241271972656 11953.15234375 69.58720397949219 10836.396484375 69.59109497070312 7210.1611328125 69.60064697265625 12166.1982421875 69.61276245117188 4990.3505859375 69.61734008789062 9131.966796875 69.62554168701172 7142.01171875 69.63072967529297 7304.173828125 69.63784790039062 7045.0634765625 69.64262390136719 7697.5361328125 69.64783477783203 6020.1259765625 69.65462493896484 5349.95556640625 69.65978240966797 6803.40966796875 69.66531372070312 6908.89306640625 74.02496337890625 28681.8984375 84.10892486572266 3494.038818359375 85.31957244873047 6068.65869140625 85.326171875 13389.1728515625 85.33911895751953 4671.36865234375 92.58599090576172 5137.30078125 92.59144592285156 5929.3056640625 92.60601043701172 3769.08740234375 92.61405181884766 16571.37109375 92.62987518310547 9396.638671875 92.63597106933594 5657.26416015625 92.64545440673828 8625.5830078125 92.65271759033203 4815.84423828125 92.66571807861328 10102.9033203125 92.68435668945312 4926.94140625 92.6899642944336 6363.52099609375 92.69703674316406 5170.59375 92.72300720214844 5363.35205078125 92.72957611083984 4739.60791015625 92.7559585571289 4388.35107421875 102.72454833984375 4047.56103515625 103.55106353759766 3754.21923828125 105.29640197753906 3946.56005859375 116.03551483154297 567720.25 120.58041381835938 3670.53662109375 129.30776977539062 4876.00341796875 129.34349060058594 9159.6240234375 129.353759765625 9865.599609375 129.3866729736328 8661.6396484375 129.43206787109375 5357.46142578125 129.43849182128906 6281.25830078125 129.46009826660156 4752.13330078125 129.48223876953125 6688.677734375 130.1997833251953 4020.202392578125 132.08200073242188 3524.600830078125 157.90330505371094 4590.36474609375 167.24627685546875 3993.810791015625 192.3616943359375 9635.75390625 193.19891357421875 8147.39599609375 193.2162322998047 12037.1142578125 193.25233459472656 7320.93212890625 193.2733612060547 10153.9365234375 193.29452514648438 6727.0595703125 193.3289337158203 5406.37548828125 193.37020874023438 10341.888671875 193.40724182128906 6971.14306640625 193.44973754882812 7233.22900390625 199.16249084472656 7466.6630859375 199.9942169189453 6905.01220703125 202.24488830566406 4181.34765625 206.4769744873047 4684.69189453125 261.327392578125 4891.25146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676450 PEPMASS=116.035591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676450 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676450 SCANS=184 55.04819869995117 4154.712890625 55.05752182006836 13117.4931640625 55.060237884521484 20615.279296875 55.06306838989258 10845.123046875 55.069435119628906 17453.0234375 55.07207489013672 35059.87890625 55.07733154296875 8096.40283203125 55.08037567138672 15396.4130859375 55.08443832397461 8947.203125 55.088008880615234 18752.81640625 55.09269714355469 25322.046875 55.09796905517578 12033.3876953125 55.10059356689453 7856.8701171875 55.103214263916016 12167.49609375 55.107669830322266 19884.291015625 55.11296463012695 15125.40234375 55.118743896484375 9101.5 55.12472915649414 15556.671875 55.12738800048828 5597.705078125 55.13136672973633 5451.39306640625 55.1346549987793 14542.6123046875 55.14122009277344 4409.2451171875 55.143428802490234 7829.68212890625 55.14573287963867 10609.080078125 55.14900588989258 4726.7255859375 55.150821685791016 4599.884765625 55.15531539916992 8290.29296875 55.15750503540039 11404.935546875 55.160701751708984 5367.48291015625 55.16958999633789 5717.07470703125 55.17885208129883 4608.65185546875 55.1824951171875 3442.7392578125 56.083797454833984 3699.858154296875 59.7027702331543 4425.33447265625 60.52827072143555 3912.780517578125 64.23530578613281 3940.583251953125 66.07245635986328 4384.65087890625 70.71471405029297 7410.623046875 70.71881866455078 9629.4404296875 70.73219299316406 14137.7373046875 70.73590087890625 15340.771484375 70.74502563476562 7579.3828125 70.7502670288086 11000.0283203125 70.75812530517578 17976.3984375 70.76290893554688 13704.73828125 70.77011108398438 8274.86328125 70.776123046875 7868.37841796875 70.78218078613281 8760.79296875 70.79241943359375 11964.5283203125 70.80892944335938 13140.037109375 70.81590270996094 5781.61328125 70.81831359863281 4104.41748046875 70.82587432861328 9077.0634765625 70.83274841308594 5660.62060546875 70.83615112304688 4589.86279296875 70.84322357177734 7037.30810546875 70.85308074951172 5508.2822265625 70.85991668701172 5586.8427734375 72.04586791992188 54979.40234375 73.84019470214844 3656.005859375 73.9317626953125 4766.79931640625 73.9489974975586 6056.39501953125 73.9504165649414 4976.56591796875 73.95867919921875 9011.5517578125 73.96237182617188 7916.224609375 73.96626281738281 9412.220703125 73.96975708007812 5039.88818359375 73.97152709960938 4435.91552734375 73.97783660888672 12770.1220703125 73.98155212402344 10649.927734375 73.98332214355469 9315.203125 73.9853286743164 10305.853515625 73.98719024658203 10321.4189453125 73.98921203613281 11674.3818359375 73.99105834960938 11350.822265625 73.99282836914062 10800.900390625 73.99502563476562 17135.8125 73.9968490600586 14986.2822265625 73.99864959716797 13542.8740234375 74.00071716308594 17589.6328125 74.00267791748047 18505.5234375 74.00430297851562 15906.5234375 74.00663757324219 28429.86328125 74.0103988647461 28250.173828125 74.01232147216797 34183.09765625 74.01390838623047 27620.935546875 74.01616668701172 38372.546875 74.01797485351562 35567.62109375 74.02500915527344 6020666.0 74.03119659423828 19660.74609375 74.03345489501953 36107.140625 74.03533935546875 36316.69921875 74.03710174560547 28140.052734375 74.03916931152344 28884.484375 74.04122161865234 31555.40234375 74.04507446289062 24635.810546875 74.04684448242188 18311.13671875 74.04841613769531 14337.6171875 74.0508804321289 21131.37109375 74.05220031738281 12822.18359375 74.05451965332031 12558.126953125 74.05661010742188 15308.2177734375 74.05827331542969 11163.162109375 74.06036376953125 11588.9375 74.06221771240234 10277.3583984375 74.06422424316406 10327.541015625 74.06620788574219 10342.6806640625 74.0677261352539 7387.9306640625 74.07017517089844 11489.98828125 74.07783508300781 10359.111328125 74.07976531982422 7949.68359375 74.08361053466797 7752.96923828125 74.08536529541016 5810.57666015625 74.08719635009766 5273.35546875 74.0894546508789 7659.03955078125 74.10282897949219 5623.8466796875 74.10440063476562 3878.98388671875 85.24979400634766 4035.3193359375 85.26351928710938 13354.73046875 94.1627197265625 5240.89599609375 94.16727447509766 11769.1591796875 94.17328643798828 6162.73828125 94.18110656738281 7354.32470703125 94.19428253173828 9151.9765625 94.20276641845703 9855.6533203125 94.218505859375 5798.26611328125 94.22937774658203 9804.267578125 94.25395965576172 10783.0556640625 94.27200317382812 5087.33935546875 94.28561401367188 7234.12646484375 94.29621124267578 4358.884765625 94.31175231933594 4692.59912109375 94.33966827392578 4899.85400390625 115.90111541748047 4416.70654296875 115.90586853027344 5555.798828125 115.94735717773438 4838.83056640625 115.95855712890625 7672.904296875 115.96309661865234 5817.7548828125 115.96997833251953 7166.15234375 115.977783203125 8345.314453125 115.98151397705078 9405.1767578125 115.98857879638672 11325.244140625 115.99295806884766 11144.1748046875 116.00013732910156 16960.4140625 116.01153564453125 20934.697265625 116.01918029785156 21558.93359375 116.02250671386719 21675.548828125 116.0355453491211 4057539.75 116.0505142211914 18540.828125 116.05398559570312 19946.501953125 116.05671691894531 23449.029296875 116.06414031982422 15868.4033203125 116.06788635253906 17155.99609375 116.07540893554688 12821.9931640625 116.07969665527344 10837.4296875 116.08696746826172 11847.2763671875 116.09234619140625 6515.46728515625 116.09822082519531 9353.587890625 116.10520935058594 7003.58837890625 116.1095962524414 8039.5625 116.1141357421875 4764.57568359375 116.12079620361328 5239.142578125 116.12495422363281 5100.056640625 116.1322250366211 5229.3251953125 118.86589050292969 4293.95068359375 125.28009796142578 4457.62841796875 127.28167724609375 3460.87109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676451 PEPMASS=233.077896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676451 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676451 SCANS=186 55.05216979980469 7461.85546875 55.054534912109375 7867.34765625 55.05857849121094 6578.150390625 55.061309814453125 11759.4892578125 55.0639762878418 21336.23828125 55.06608200073242 15306.1279296875 55.070804595947266 17678.388671875 55.07625198364258 22572.4453125 55.08016586303711 16421.083984375 55.084495544433594 22761.33203125 55.087039947509766 12741.3173828125 55.089481353759766 10759.716796875 55.096656799316406 15924.3798828125 55.10034942626953 22005.662109375 55.10404586791992 12234.7919921875 55.10577392578125 13118.1025390625 55.1088981628418 5724.59814453125 55.11129379272461 10584.697265625 55.11493682861328 9516.5654296875 55.11780548095703 14547.66015625 55.122318267822266 9992.33984375 55.124141693115234 13161.6259765625 55.127071380615234 11246.2001953125 55.131736755371094 12723.9482421875 55.13602066040039 9276.5830078125 55.139251708984375 9456.95703125 55.14410400390625 12992.2412109375 55.149169921875 3709.326904296875 55.15602111816406 10246.6650390625 55.16758728027344 8558.1318359375 55.17943572998047 6767.73974609375 55.90823745727539 3622.553466796875 57.26963424682617 3944.873046875 60.43998336791992 3884.141357421875 70.72040557861328 7181.05908203125 70.72396850585938 10084.7822265625 70.72874450683594 7886.24609375 70.73328399658203 6582.22216796875 70.74068450927734 18173.041015625 70.74974822998047 14561.2451171875 70.75379180908203 8392.8779296875 70.7598876953125 7012.5 70.7641372680664 5099.7548828125 70.76821899414062 11867.623046875 70.77461242675781 11447.998046875 70.78873443603516 11574.6640625 70.79451751708984 7639.32080078125 70.80561065673828 11117.50390625 70.81138610839844 4934.39501953125 70.81407928466797 4165.03466796875 70.81903076171875 4970.53662109375 70.82308197021484 4760.76416015625 70.82559967041016 4371.83740234375 70.8314208984375 7413.46533203125 70.83662414550781 6738.6123046875 70.86707305908203 4292.6982421875 74.02506256103516 336517.59375 79.42327880859375 3604.07763671875 81.28462219238281 4137.28076171875 84.3871078491211 3687.266845703125 85.26737976074219 7973.60205078125 85.2704849243164 9224.2080078125 85.27828216552734 6964.80810546875 85.61825561523438 3911.11474609375 87.38174438476562 3487.5439453125 94.143310546875 5089.65380859375 94.1497573852539 5321.4453125 94.15550231933594 7714.126953125 94.17552185058594 12500.34375 94.18191528320312 11081.65234375 94.19471740722656 9237.685546875 94.21102142333984 7802.22021484375 94.21556854248047 6975.32421875 94.22852325439453 11659.4423828125 94.24760437011719 8112.03125 94.27462768554688 9234.3193359375 94.28840637207031 8433.3447265625 94.29554748535156 3785.87109375 94.30119323730469 4644.64697265625 95.29307556152344 4930.2197265625 115.90179443359375 4124.541015625 115.92164611816406 4387.53662109375 115.92485809326172 5011.86767578125 115.92849731445312 6189.0380859375 115.9425277709961 5963.626953125 115.947265625 8115.5263671875 115.9554214477539 6322.87890625 115.9590072631836 7009.71435546875 115.96321868896484 7251.40185546875 115.96640014648438 8408.96484375 115.9703140258789 8417.4013671875 115.97772216796875 9592.4658203125 115.9823989868164 9537.87890625 115.9853744506836 10855.3935546875 115.99292755126953 13978.6884765625 115.99687194824219 14518.236328125 116.00098419189453 15830.7744140625 116.00405883789062 19321.728515625 116.01129913330078 29233.783203125 116.01648712158203 22408.30859375 116.01953125 23627.8203125 116.02227783203125 24091.525390625 116.03557586669922 4939908.0 116.0497817993164 24699.443359375 116.05657958984375 27280.00390625 116.06399536132812 24191.39453125 116.06881713867188 15335.0068359375 116.07225799560547 14301.650390625 116.07565307617188 15365.19140625 116.08065795898438 11333.63671875 116.08313751220703 11602.8115234375 116.0879135131836 10278.73828125 116.09080505371094 12146.083984375 116.09501647949219 9748.9853515625 116.0992202758789 7851.00634765625 116.10218811035156 9186.025390625 116.10977935791016 7236.38916015625 116.1135025024414 6975.7041015625 116.12108612060547 6191.1806640625 116.12488555908203 6651.94482421875 116.13227844238281 6697.46484375 116.13978576660156 5244.25390625 116.14389038085938 5045.14697265625 116.1510238647461 4662.794921875 116.15518951416016 4857.8876953125 116.16588592529297 4111.884765625 131.32192993164062 6977.8720703125 131.5130615234375 5497.01513671875 131.52227783203125 4302.587890625 131.5305938720703 8555.296875 131.54405212402344 5416.2041015625 131.5605926513672 6289.1640625 131.57090759277344 6103.9541015625 131.578125 4760.4130859375 131.5975341796875 6658.60205078125 131.61134338378906 7653.47314453125 131.641357421875 5284.03955078125 141.67970275878906 3576.00341796875 155.47129821777344 4203.6845703125 157.52601623535156 4446.3818359375 158.28379821777344 4104.7841796875 159.02137756347656 4953.44970703125 159.6566162109375 4603.3212890625 164.32070922851562 3844.90185546875 172.44149780273438 4028.2353515625 190.94403076171875 3835.296875 191.00625610351562 6176.85205078125 191.02101135253906 5701.20654296875 191.04002380371094 7551.9833984375 191.10926818847656 44750.9921875 191.17880249023438 8777.7568359375 191.19984436035156 4671.74853515625 191.2393035888672 4646.6416015625 192.4347686767578 9310.6708984375 196.46192932128906 8082.8701171875 196.47955322265625 9468.40234375 196.51339721679688 8262.8603515625 196.53756713867188 8660.8330078125 196.55877685546875 7075.2607421875 196.5971221923828 6706.2119140625 196.63963317871094 8632.15625 196.67088317871094 8021.22412109375 196.70260620117188 5726.1142578125 196.72140502929688 6156.2265625 196.74978637695312 6902.455078125 198.96104431152344 4737.4697265625 199.0101318359375 8033.06591796875 232.31961059570312 4310.5322265625 237.78050231933594 4401.86083984375 242.70188903808594 3695.76171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676452 PEPMASS=255.059952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676452 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676452 SCANS=195 62.18995666503906 4196.234375 70.71583557128906 6696.1865234375 70.72038269042969 8153.34814453125 70.73310852050781 14188.7109375 70.73765563964844 13678.419921875 70.7430191040039 8125.59033203125 70.7503662109375 16686.498046875 70.7565689086914 9993.1513671875 70.76940155029297 11470.578125 70.77729034423828 13554.0400390625 70.7814712524414 6935.7880859375 70.79005432128906 10572.0712890625 70.8015365600586 5024.93798828125 70.80856323242188 11875.5478515625 70.8260498046875 12058.646484375 70.83094787597656 5534.69677734375 70.8436279296875 9420.927734375 70.91327667236328 4088.988525390625 74.0250473022461 25317.14453125 83.54472351074219 3727.204833984375 85.25225830078125 3758.44775390625 85.25878143310547 12623.3408203125 94.1651382446289 8938.59765625 94.1701889038086 9226.0078125 94.17794036865234 7764.33837890625 94.1898193359375 11610.57421875 94.20115661621094 8846.267578125 94.21940612792969 10069.029296875 94.22991180419922 7341.779296875 94.25428009033203 8848.09375 94.27417755126953 4243.41259765625 94.27991485595703 10396.798828125 94.30730438232422 6481.50048828125 94.36012268066406 4828.6376953125 111.27091979980469 4399.2138671875 116.03559875488281 450355.9375 118.41267395019531 3820.0751953125 131.3282470703125 4774.447265625 131.5149688720703 8137.46142578125 131.52615356445312 6650.9326171875 131.5365753173828 5989.37158203125 131.55441284179688 7092.55419921875 131.5811004638672 7232.701171875 131.59535217285156 8627.6337890625 131.61441040039062 5593.48583984375 131.64254760742188 9767.59765625 131.6536865234375 5552.36181640625 131.6876678466797 5446.68408203125 131.74046325683594 4207.0283203125 161.5055694580078 4015.089111328125 167.15118408203125 6415.7001953125 173.6785888671875 7060.2177734375 174.21624755859375 4604.59326171875 181.83065795898438 4290.40576171875 191.0964813232422 11324.3828125 191.1178741455078 11687.2587890625 191.13320922851562 9931.8955078125 192.4425811767578 7214.13720703125 196.4513397216797 4736.822265625 196.47061157226562 10658.3466796875 196.5089569091797 9446.1494140625 196.55189514160156 11998.140625 196.61383056640625 9999.302734375 196.65245056152344 5302.54931640625 196.668212890625 5686.14208984375 196.6957550048828 6925.70703125 196.72715759277344 7103.68359375 196.74905395507812 6669.59912109375 196.82708740234375 4768.4736328125 199.01040649414062 6507.87255859375 199.81594848632812 9386.1640625 206.36141967773438 5399.46240234375 217.31298828125 3612.615478515625 225.57850646972656 5285.9814453125 261.1780700683594 5328.42333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676453 PEPMASS=116.035538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676453 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676453 SCANS=196 55.028079986572266 7485.44091796875 55.030521392822266 11577.2216796875 55.03343963623047 15863.43359375 55.03594207763672 26459.564453125 55.040679931640625 27297.732421875 55.04723358154297 41448.16796875 55.05283737182617 46626.5546875 55.056156158447266 19861.189453125 55.05888366699219 31015.58984375 55.06201171875 29503.421875 55.06797790527344 28306.31640625 55.07253646850586 26145.779296875 55.07599639892578 29703.98828125 55.080345153808594 14006.904296875 55.08563232421875 19025.763671875 55.08827590942383 20804.490234375 55.0916862487793 13715.0703125 55.09698486328125 21670.28125 55.09965515136719 16387.7578125 55.10249710083008 10143.81640625 55.10855484008789 22479.951171875 55.11154556274414 16158.0751953125 55.11397933959961 14403.8623046875 55.12050247192383 18477.755859375 55.12333679199219 16206.755859375 55.12590408325195 12112.89453125 55.13019943237305 6233.78564453125 55.132293701171875 12753.009765625 55.13508224487305 14510.96484375 55.13782501220703 8615.2724609375 55.14410400390625 8913.234375 55.14685821533203 10452.2509765625 55.15026092529297 8094.77001953125 55.15599822998047 12791.8193359375 65.76655578613281 6196.22119140625 70.68460845947266 9147.6240234375 70.68824768066406 8724.0732421875 70.69107818603516 7119.31494140625 70.69541931152344 9428.05078125 70.70162200927734 16729.359375 70.70494842529297 13858.9833984375 70.70884704589844 27243.685546875 70.71350860595703 22853.75 70.71765899658203 16343.275390625 70.72168731689453 19270.869140625 70.7314224243164 15741.8408203125 70.73838806152344 18489.912109375 70.74262237548828 12435.390625 70.74817657470703 12379.19140625 70.75658416748047 12380.3359375 70.76103210449219 5664.3623046875 70.76515197753906 8859.30078125 70.77265167236328 17188.7578125 70.7772445678711 6959.68896484375 70.7791976928711 7455.9814453125 70.78253173828125 6709.82568359375 70.79002380371094 14594.52734375 70.80728149414062 8249.2958984375 70.8243408203125 8608.2412109375 70.83943176269531 5008.80712890625 70.8424072265625 6421.2626953125 72.04589080810547 78808.6328125 73.95088195800781 10055.6806640625 73.95230865478516 6969.95166015625 73.95458984375 10840.6279296875 73.9564208984375 8123.80517578125 73.96048736572266 11508.3427734375 73.96446990966797 16975.1328125 73.96788024902344 11511.3212890625 73.96994018554688 9755.615234375 73.9719009399414 13183.3818359375 73.97329711914062 8926.37109375 73.97581481933594 14954.7373046875 73.9774169921875 10487.533203125 73.97949981689453 13794.8583984375 73.98162841796875 17257.03125 73.9854965209961 19804.234375 73.98920440673828 19267.673828125 73.99115753173828 20173.4921875 73.99299621582031 18621.5078125 73.99459838867188 16231.0322265625 73.99700164794922 29352.22265625 73.99850463867188 20178.640625 74.00065612792969 24894.064453125 74.00267028808594 30683.322265625 74.00455474853516 30738.5390625 74.00648498535156 33428.70703125 74.00849151611328 37448.0546875 74.01006317138672 34199.96875 74.0123291015625 49973.24609375 74.01419067382812 52319.0703125 74.01607513427734 53264.35546875 74.01807403564453 49203.08203125 74.0250244140625 9160920.0 74.03157806396484 42737.296875 74.033447265625 56419.1640625 74.03524780273438 47924.9140625 74.03715515136719 46187.484375 74.03926849365234 49809.6796875 74.04093170166016 35988.703125 74.04287719726562 30848.734375 74.0450210571289 33744.953125 74.046630859375 24182.412109375 74.04877471923828 25672.41015625 74.05085754394531 29911.5546875 74.05471801757812 26154.169921875 74.05624389648438 17996.533203125 74.05846405029297 18926.634765625 74.06028747558594 16462.04296875 74.06237030029297 17929.765625 74.06393432617188 12885.267578125 74.06625366210938 17210.185546875 74.06787872314453 12169.1005859375 74.06999206542969 12667.66796875 74.07184600830078 11437.0693359375 74.07396697998047 14580.6416015625 74.07547760009766 9765.5390625 74.07781982421875 16934.5546875 74.07951354980469 11980.5009765625 74.08113098144531 8249.8134765625 74.0835952758789 11759.6474609375 74.08541870117188 12425.1162109375 74.09519958496094 10754.708984375 74.09716033935547 8196.701171875 80.43231964111328 6638.3193359375 84.67292022705078 6764.79296875 85.25209045410156 16873.353515625 85.26554107666016 10796.1416015625 94.11126708984375 8528.251953125 94.12767028808594 15231.7138671875 94.13465881347656 13209.728515625 94.1397705078125 15389.8125 94.1460189819336 12166.658203125 94.15315246582031 15681.701171875 94.1617202758789 9656.041015625 94.16808319091797 16099.517578125 94.17916870117188 9277.5361328125 94.1856460571289 6864.64501953125 94.19364929199219 8339.2353515625 94.22130584716797 8764.6162109375 94.23176574707031 9705.6962890625 94.2580795288086 10761.388671875 94.27400970458984 6345.498046875 98.78791046142578 5942.9619140625 115.90914154052734 7428.3017578125 115.91714477539062 8268.0009765625 115.94280242919922 6079.83740234375 115.9472885131836 7689.28662109375 115.96234893798828 9876.904296875 115.97005462646484 12696.96484375 115.9811019897461 13549.513671875 115.9889907836914 14622.9892578125 115.99678802490234 17044.3828125 116.00064086914062 18765.552734375 116.00426483154297 21815.052734375 116.01168060302734 26476.35546875 116.01561737060547 29412.140625 116.01944732666016 28752.51171875 116.02278137207031 28948.466796875 116.03556060791016 5771446.5 116.05314636230469 29670.0703125 116.05699920654297 26338.576171875 116.0640640258789 24028.96875 116.0682144165039 22082.6953125 116.07225799560547 16447.498046875 116.07874298095703 14290.8642578125 116.08335876464844 13365.0205078125 116.08708953857422 12996.494140625 116.09396362304688 10466.6923828125 116.09830474853516 14397.4462890625 116.10530090332031 9610.5380859375 116.11136627197266 6732.21484375 116.11711120605469 12240.3154296875 116.13933563232422 6088.3798828125 116.14387512207031 8698.38671875 124.77706909179688 5659.8486328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676454 PEPMASS=233.077881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676454 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676454 SCANS=189 55.0192985534668 8578.21484375 55.021705627441406 5959.08740234375 55.02825927734375 12222.1279296875 55.03127670288086 19578.724609375 55.03382110595703 17918.939453125 55.03891372680664 19382.330078125 55.042564392089844 17894.9453125 55.04646301269531 22208.025390625 55.05081558227539 21572.060546875 55.05544662475586 17071.51953125 55.059326171875 19309.73046875 55.061607360839844 9022.5244140625 55.06398391723633 10530.3662109375 55.06707000732422 4049.82373046875 55.06966018676758 7324.23583984375 55.07232666015625 12167.970703125 55.077701568603516 19756.689453125 55.083580017089844 5469.4130859375 55.08769607543945 8639.28515625 55.090938568115234 18052.77734375 55.09414291381836 5550.75830078125 55.09513473510742 5540.11767578125 55.103118896484375 12825.83203125 55.10515594482422 5458.5107421875 55.107879638671875 5452.607421875 55.1099853515625 10238.33203125 55.112342834472656 4278.6142578125 55.1151123046875 11118.4921875 55.11943435668945 6050.81494140625 55.12197494506836 9294.79296875 55.12358474731445 6415.806640625 55.126953125 8305.00390625 55.1342887878418 5594.72412109375 55.13550567626953 5705.1708984375 55.13884735107422 7366.8408203125 55.150917053222656 3882.913818359375 55.15766525268555 4626.14111328125 55.16426086425781 3355.17236328125 70.6781005859375 8102.0048828125 70.6822280883789 10531.904296875 70.68595123291016 5811.88232421875 70.69062805175781 7166.654296875 70.6947250366211 9788.828125 70.69910430908203 14622.9443359375 70.7031478881836 10357.607421875 70.7073745727539 10945.4443359375 70.71469116210938 13917.0087890625 70.71952819824219 11001.279296875 70.7327651977539 8708.669921875 70.738037109375 11052.9326171875 70.74211883544922 6481.04931640625 70.74735260009766 8656.9736328125 70.75143432617188 10914.548828125 70.76564025878906 6993.59521484375 70.76896667480469 9340.86328125 70.77359771728516 4723.9150390625 70.77562713623047 5115.2998046875 70.78643798828125 6582.150390625 70.7902603149414 3890.408935546875 70.793701171875 6471.6953125 70.80792236328125 3831.856201171875 70.8100814819336 4337.1689453125 70.81951141357422 4002.34326171875 70.85572814941406 3921.837646484375 70.96566009521484 4654.90185546875 74.02503204345703 350500.875 76.13481903076172 4328.39990234375 78.0315933227539 3577.482421875 80.81487274169922 4104.43701171875 82.71427154541016 3802.1181640625 85.2467041015625 4385.548828125 85.25389862060547 12977.6708984375 88.60774230957031 4060.702880859375 94.09367370605469 7041.8955078125 94.10984802246094 3478.051025390625 94.11922454833984 11086.7109375 94.12572479248047 14980.86328125 94.13201904296875 4406.4443359375 94.13743591308594 11201.6767578125 94.14519500732422 6328.20458984375 94.17072296142578 7580.03515625 94.17908477783203 7994.8017578125 94.18955993652344 6426.982421875 94.1995620727539 10122.482421875 94.22703552246094 11069.205078125 94.23380279541016 5902.123046875 94.25391387939453 6796.73291015625 94.26025390625 5017.6015625 100.07376861572266 3953.740478515625 102.76527404785156 5280.04345703125 111.1722640991211 3908.335205078125 115.9169692993164 4082.029541015625 115.9247817993164 4753.06640625 115.93205261230469 6087.3837890625 115.9361343383789 5537.29345703125 115.94341278076172 6980.103515625 115.94783020019531 6009.65087890625 115.95137786865234 6490.38525390625 115.95845031738281 9098.484375 115.96369934082031 6821.02001953125 115.9699935913086 9197.982421875 115.9739990234375 10705.3251953125 115.9778060913086 10217.794921875 115.98356628417969 9250.912109375 115.9887466430664 17759.349609375 115.99337005615234 13072.1220703125 115.99713134765625 14051.462890625 116.00082397460938 15904.5556640625 116.0089111328125 20522.103515625 116.0153579711914 31223.095703125 116.02136993408203 24049.064453125 116.0355453491211 5079488.0 116.052978515625 32179.646484375 116.05757141113281 20673.875 116.06394958496094 23035.291015625 116.07177734375 15761.9501953125 116.07569885253906 15938.498046875 116.07958221435547 13921.5205078125 116.08576965332031 11245.6796875 116.09066772460938 14047.787109375 116.0983657836914 10192.94140625 116.10279083251953 7595.4912109375 116.10649871826172 7701.08642578125 116.10969543457031 9461.55078125 116.11685943603516 8845.7080078125 116.1210708618164 7524.216796875 116.12852478027344 6092.36083984375 116.1328353881836 4962.6669921875 116.13674926757812 4498.8505859375 116.14375305175781 6589.93603515625 116.15036010742188 5530.77880859375 116.15513610839844 6634.34326171875 116.16265869140625 5662.20751953125 131.3219757080078 5661.3486328125 131.41807556152344 3691.044921875 131.4423370361328 5144.71142578125 131.45411682128906 10701.158203125 131.4764862060547 6279.880859375 131.49876403808594 6838.68798828125 131.52296447753906 9100.0537109375 131.54249572753906 4818.4912109375 131.57872009277344 8803.4482421875 131.59628295898438 3493.96337890625 131.62161254882812 6301.99658203125 133.70872497558594 3431.407470703125 138.56961059570312 4475.3408203125 191.0853729248047 7603.61376953125 191.1011962890625 9249.6142578125 191.1124725341797 8793.4248046875 191.12557983398438 9840.0712890625 191.1428680419922 5932.71142578125 192.4368438720703 7533.1240234375 196.36178588867188 12310.2919921875 196.39804077148438 5149.0390625 196.4430694580078 11134.7001953125 196.47219848632812 6003.72802734375 196.506103515625 8110.48779296875 196.5377960205078 8156.8740234375 196.55767822265625 5321.5654296875 196.6365966796875 6829.70703125 196.6558837890625 4618.06787109375 197.33045959472656 3713.886962890625 199.001220703125 8017.0458984375 199.81712341308594 8390.068359375 206.33668518066406 8601.0068359375 225.06289672851562 4611.16015625 229.08018493652344 4601.2353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676455 PEPMASS=255.060165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676455 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676455 SCANS=194 70.68557739257812 6590.150390625 70.691162109375 8979.5634765625 70.69515991210938 6746.60693359375 70.7021484375 10918.896484375 70.70842742919922 20315.11328125 70.71273040771484 7592.1259765625 70.71826934814453 9566.5322265625 70.72215270996094 8904.94921875 70.73217010498047 9113.7529296875 70.73725891113281 10547.669921875 70.74252319335938 11974.8935546875 70.74931335449219 4561.11865234375 70.75489044189453 9043.6708984375 70.7604751586914 9390.615234375 70.77218627929688 9336.4599609375 70.77496337890625 3678.383544921875 70.78142547607422 7038.44970703125 70.78923034667969 5655.73046875 70.79885864257812 7576.63623046875 70.80696868896484 5616.70751953125 70.81631469726562 5881.63671875 70.8338623046875 5782.7158203125 74.02499389648438 33213.19140625 75.55950927734375 3882.327880859375 79.84866333007812 3696.039306640625 85.24999237060547 4557.7265625 85.25606536865234 11947.833984375 85.4313735961914 3721.474365234375 94.10506439208984 3878.893310546875 94.10957336425781 4231.96142578125 94.12211608886719 7487.3291015625 94.1265640258789 4416.34716796875 94.13178253173828 6667.89404296875 94.13706970214844 10615.396484375 94.14849853515625 5223.42236328125 94.15225982666016 7889.3896484375 94.15741729736328 4291.6416015625 94.16744232177734 10687.556640625 94.18428802490234 8435.998046875 94.19486236572266 5860.53857421875 94.20376586914062 6391.0888671875 94.22180938720703 6875.92431640625 94.2315902709961 8421.728515625 94.24434661865234 4438.45556640625 94.25323486328125 4233.2001953125 94.27116394042969 5967.8017578125 94.28578186035156 4374.484375 94.3134765625 4571.1494140625 113.28642272949219 3745.270751953125 116.03547668457031 474997.3125 119.61042022705078 3847.806640625 131.31106567382812 6495.30712890625 131.46690368652344 6435.64990234375 131.4771270751953 5194.79248046875 131.49420166015625 6400.4375 131.5111541748047 8407.7607421875 131.5463104248047 7298.63818359375 131.564697265625 6707.60791015625 131.5832977294922 6391.02783203125 131.60769653320312 4476.96875 131.6268310546875 6284.1015625 136.91082763671875 3703.2158203125 138.13729858398438 4275.568359375 145.08090209960938 3946.1953125 158.46397399902344 4165.23779296875 163.54685974121094 3472.6357421875 169.76925659179688 3532.272216796875 174.55203247070312 3793.671142578125 192.4197235107422 6812.1875 196.3799285888672 10897.708984375 196.39794921875 4505.49365234375 196.4275360107422 7468.9150390625 196.44210815429688 5482.0625 196.4648895263672 7003.78955078125 196.49049377441406 7118.75 196.5095977783203 7311.376953125 196.54115295410156 6901.5927734375 196.5577850341797 8067.0712890625 196.57830810546875 6244.638671875 196.63856506347656 9161.7666015625 196.65687561035156 4573.716796875 196.71826171875 6530.84375 199.0052490234375 6099.28369140625 199.81690979003906 7810.6572265625 206.34507751464844 4765.63232421875 261.15582275390625 7812.22412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676456 PEPMASS=116.035583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676456 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676456 SCANS=206 55.045982360839844 19505.23828125 55.049278259277344 15496.7431640625 55.052268981933594 15848.9501953125 55.05809020996094 34422.72265625 55.06102752685547 19496.720703125 55.063846588134766 25800.0390625 55.06832504272461 37277.171875 55.070350646972656 49597.90234375 55.07667922973633 43776.2578125 55.07958221435547 12891.4072265625 55.08386993408203 25181.56640625 55.08660888671875 13215.99609375 55.090187072753906 32063.32421875 55.09369659423828 39373.07421875 55.10008239746094 19972.0234375 55.103397369384766 24169.59375 55.107521057128906 13894.4287109375 55.11091232299805 13799.5849609375 55.11503601074219 27319.47265625 55.12053680419922 12954.984375 55.1261100769043 20611.857421875 55.12965774536133 12959.5458984375 55.13296127319336 18548.443359375 55.137386322021484 21182.142578125 55.14198684692383 8618.80859375 55.14512252807617 15948.71484375 55.14923858642578 17430.462890625 55.15684509277344 12228.9990234375 55.16096115112305 15451.212890625 55.16908264160156 7630.70068359375 55.170692443847656 8631.552734375 55.17337417602539 9244.443359375 58.26234817504883 6865.380859375 60.68732452392578 6496.3466796875 63.880531311035156 6428.314453125 63.92512893676758 6257.68994140625 66.60462188720703 7332.45068359375 70.70952606201172 7935.81103515625 70.713134765625 15896.751953125 70.71717834472656 15465.07421875 70.72222900390625 9678.9541015625 70.72649383544922 14338.1083984375 70.73128509521484 35838.00390625 70.73540496826172 19343.310546875 70.7392578125 14494.4482421875 70.74359130859375 25082.966796875 70.75110626220703 12983.5771484375 70.75469207763672 16316.265625 70.7588119506836 13337.4580078125 70.76625061035156 23638.771484375 70.77243041992188 10594.0673828125 70.77857971191406 23950.857421875 70.7844467163086 13333.865234375 70.78677368164062 11095.8759765625 70.79596710205078 19822.865234375 70.80098724365234 13115.2841796875 70.80982208251953 8211.9111328125 70.81244659423828 8521.8828125 70.81836700439453 12262.9208984375 70.82268524169922 11097.51171875 70.82886505126953 8016.1328125 72.04582977294922 83539.1796875 72.75238800048828 7317.6376953125 73.94703674316406 12608.2978515625 73.96434783935547 14377.0302734375 73.96809387207031 15503.279296875 73.96994018554688 11554.796875 73.97393035888672 15718.125 73.97559356689453 11963.8798828125 73.97715759277344 9683.427734375 73.97964477539062 16123.796875 73.9813003540039 13460.2734375 73.98355865478516 20512.181640625 73.98722839355469 17407.787109375 73.9893569946289 25689.623046875 73.99299621582031 21169.87109375 73.9950942993164 28346.509765625 73.9987564086914 25162.541015625 74.00068664550781 27835.46484375 74.00269317626953 32672.365234375 74.00450134277344 30186.111328125 74.00640106201172 33461.4140625 74.00853729248047 48178.70703125 74.01000213623047 37037.5859375 74.01234436035156 53312.328125 74.01396179199219 46496.359375 74.01622009277344 75091.84375 74.0176773071289 52107.1875 74.02503204345703 10102272.0 74.03172302246094 47304.87109375 74.03326416015625 50402.5078125 74.03540802001953 65209.6015625 74.0371322631836 50004.87109375 74.03919219970703 48318.078125 74.04102325439453 39234.12109375 74.04287719726562 34260.76953125 74.04508972167969 43593.7578125 74.04878997802734 28068.216796875 74.05081939697266 30469.044921875 74.05231475830078 21124.701171875 74.05464172363281 24786.541015625 74.05648803710938 21335.9140625 74.05838775634766 18819.078125 74.0601806640625 15694.185546875 74.06232452392578 18786.466796875 74.06429290771484 19160.51953125 74.06600189208984 14595.080078125 74.06804656982422 14191.78125 74.06995391845703 14511.814453125 74.0719985961914 15408.2578125 74.0737075805664 11689.119140625 74.07572937011719 11818.583984375 74.0777816772461 13435.40625 74.07962799072266 10994.4755859375 74.08112335205078 8115.60400390625 74.08367919921875 13986.8515625 74.08943176269531 13455.08984375 74.09902954101562 8949.5830078125 74.10063171386719 6924.64697265625 74.11258697509766 10074.8388671875 76.6086654663086 6200.76953125 85.25484466552734 23732.2734375 94.13800048828125 8361.0908203125 94.14472961425781 8231.64453125 94.1637954711914 12077.6767578125 94.16919708251953 19357.021484375 94.18138122558594 15630.845703125 94.19243621826172 10598.703125 94.19837951660156 9590.8046875 94.20791625976562 9126.578125 94.21725463867188 15355.724609375 94.22752380371094 10811.150390625 94.23448944091797 11359.423828125 94.26261901855469 16240.1640625 94.26921081542969 10379.9873046875 94.2760009765625 10261.5576171875 94.28919982910156 14153.1591796875 94.32982635498047 8565.861328125 94.37267303466797 7129.13671875 95.93244934082031 6986.65478515625 104.8024673461914 7649.361328125 111.75768280029297 6865.86279296875 115.92391967773438 8757.767578125 115.92849731445312 7182.56103515625 115.93280029296875 7645.611328125 115.93617248535156 8262.9892578125 115.94695281982422 9939.1357421875 115.95167541503906 8539.12890625 115.95499420166016 9993.6064453125 115.9622573852539 10821.1083984375 115.96623992919922 13540.0400390625 115.97357177734375 15448.642578125 115.97775268554688 15901.376953125 115.98235321044922 13974.958984375 115.98516845703125 16500.306640625 115.9924087524414 27380.98828125 116.00018310546875 24142.14453125 116.00482177734375 24492.166015625 116.00812530517578 29019.068359375 116.01255798339844 29159.939453125 116.0189437866211 43405.1953125 116.02237701416016 24891.904296875 116.03558349609375 7082684.0 116.04949188232422 38927.67578125 116.05643463134766 38917.40234375 116.0606689453125 30705.0546875 116.0645523071289 26099.275390625 116.07091522216797 21313.90234375 116.07559204101562 27857.3984375 116.0826187133789 18988.412109375 116.08708953857422 18445.849609375 116.0913314819336 13327.775390625 116.09515380859375 11535.0234375 116.0987548828125 11454.181640625 116.10226440429688 11856.6806640625 116.10691833496094 10358.255859375 116.10968017578125 11921.5244140625 116.11421966552734 8848.6875 116.1173095703125 11079.3623046875 116.12374114990234 7598.484375 116.12841796875 10971.8125 116.16754913330078 6006.49169921875 116.17018127441406 8398.3310546875 122.86869812011719 6851.52587890625 127.95933532714844 6477.16552734375 129.22628784179688 6739.2646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676457 PEPMASS=233.077728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676457 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676457 SCANS=226 55.043540954589844 5779.73974609375 55.04650115966797 7925.1865234375 55.05221939086914 8650.7724609375 55.054962158203125 17519.9609375 55.05825424194336 19356.9453125 55.060794830322266 10700.3115234375 55.06462478637695 19717.810546875 55.0660285949707 19186.298828125 55.070491790771484 17348.09375 55.07269287109375 14417.2412109375 55.0767707824707 23427.873046875 55.080814361572266 25170.78515625 55.086387634277344 19355.740234375 55.088966369628906 14232.0244140625 55.09112548828125 18245.833984375 55.09452819824219 5780.1220703125 55.098690032958984 12953.9423828125 55.10477066040039 20516.791015625 55.11048889160156 15270.580078125 55.11691665649414 22221.63671875 55.12217712402344 11553.1337890625 55.124935150146484 7246.09326171875 55.128929138183594 13471.08984375 55.131649017333984 7723.07470703125 55.134300231933594 11418.2138671875 55.13713836669922 9186.857421875 55.14025115966797 6145.25244140625 55.14339828491211 8162.79931640625 55.1462287902832 9961.4560546875 55.14933776855469 10459.0810546875 55.155208587646484 9923.4736328125 55.15804672241211 7090.63134765625 55.161094665527344 6574.60888671875 55.16434860229492 3985.030517578125 55.167152404785156 6328.7939453125 55.169960021972656 5131.201171875 55.173213958740234 4214.3447265625 57.54769515991211 4011.710205078125 66.10787963867188 3695.23193359375 70.70936584472656 6541.65185546875 70.71308898925781 8452.60546875 70.7170639038086 10844.0712890625 70.72579193115234 11993.6552734375 70.73039245605469 14398.6328125 70.73499298095703 15249.546875 70.74144744873047 13122.1787109375 70.74771881103516 11436.5400390625 70.75437927246094 12368.064453125 70.75802612304688 7959.9462890625 70.76519775390625 12120.978515625 70.7724838256836 9009.80078125 70.78195190429688 13712.0263671875 70.79554748535156 4351.15673828125 70.79863739013672 8345.4189453125 70.8030776977539 8826.123046875 70.80682373046875 5740.1796875 70.81238555908203 5472.3115234375 70.81565856933594 4164.1728515625 70.82038116455078 7873.29296875 70.82933044433594 4003.78564453125 70.83746337890625 4254.078125 70.8413314819336 5164.6337890625 74.02500915527344 18905.53125 74.40953063964844 3563.065185546875 75.18164825439453 4232.81640625 75.48100280761719 4257.46826171875 85.25460052490234 13866.068359375 85.26818084716797 6374.171875 85.61930084228516 4263.0986328125 86.43781280517578 3501.288818359375 94.14000701904297 5427.494140625 94.16009521484375 9078.521484375 94.16803741455078 9719.1630859375 94.18160247802734 6905.509765625 94.1913070678711 7702.0087890625 94.20772552490234 4361.22265625 94.21420288085938 8539.4150390625 94.23990631103516 5604.7958984375 94.2451400756836 7172.3017578125 94.27241516113281 9011.029296875 94.30000305175781 8670.3623046875 94.32582092285156 4685.802734375 94.35294342041016 5563.94921875 100.1778335571289 4673.8837890625 112.600830078125 3697.75244140625 115.62825012207031 4135.49560546875 116.03547668457031 355770.0 131.3280792236328 4950.64892578125 131.5120391845703 7726.29345703125 131.52110290527344 8972.796875 131.5379638671875 7625.68212890625 131.56434631347656 7907.6884765625 131.5791473388672 7273.08447265625 131.5891876220703 6457.79736328125 131.6103515625 4508.9794921875 131.6421356201172 4807.1240234375 131.65628051757812 4838.74072265625 136.19985961914062 3380.070556640625 146.15846252441406 4027.466552734375 155.57357788085938 3220.73046875 159.18434143066406 3968.311767578125 167.13206481933594 5458.35888671875 171.86767578125 3979.25830078125 173.68429565429688 4601.09765625 190.80526733398438 4448.34716796875 190.89781188964844 3993.536376953125 191.00164794921875 4363.181640625 191.01528930664062 4630.52001953125 191.03807067871094 6149.677734375 191.10658264160156 38854.51953125 191.18638610839844 5574.193359375 191.2095184326172 6329.9150390625 191.22520446777344 5528.04833984375 192.44471740722656 6219.3447265625 196.45045471191406 12215.35546875 196.4864959716797 6008.25341796875 196.50177001953125 4778.8681640625 196.53329467773438 11101.7900390625 196.55679321289062 6169.0830078125 196.5691680908203 3890.420166015625 196.60328674316406 10254.216796875 196.6282196044922 4903.71142578125 196.65235900878906 3821.679443359375 196.6790771484375 8885.146484375 199.8126983642578 8797.28125 206.33587646484375 5203.0205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676458 PEPMASS=255.059952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_acetyl_glycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=acetyl_glycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676458 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676458 SCANS=198 70.6916732788086 3641.322509765625 70.71012115478516 7293.3671875 70.71497344970703 6952.92138671875 70.71929168701172 8082.70263671875 70.72672271728516 14702.1875 70.7301025390625 14489.3427734375 70.73351287841797 13046.4296875 70.74014282226562 8184.0771484375 70.74525451660156 8364.9638671875 70.75101470947266 11671.8046875 70.75472259521484 10710.6845703125 70.75863647460938 10005.447265625 70.76494598388672 4984.83056640625 70.7660140991211 4974.1376953125 70.77163696289062 8679.30078125 70.77682495117188 7226.27685546875 70.77938079833984 3722.906494140625 70.78614044189453 10174.04296875 70.7943115234375 3643.372802734375 70.80245971679688 10581.365234375 70.80799865722656 6165.560546875 70.81291198730469 6419.53125 70.81967163085938 7072.97265625 70.82958221435547 5767.9296875 70.83617401123047 5757.4111328125 70.86353302001953 4195.70654296875 74.0250244140625 35272.59765625 79.77310180664062 4063.2177734375 85.26171875 14684.056640625 85.27436065673828 4849.990234375 86.66595458984375 3776.04150390625 89.97111511230469 3411.2998046875 94.16004180908203 10893.791015625 94.16730499267578 9456.990234375 94.17504119873047 7620.26025390625 94.18588256835938 7639.5224609375 94.1932373046875 10400.048828125 94.21209716796875 5683.9873046875 94.22177124023438 8587.3828125 94.23220825195312 6364.87109375 94.24642944335938 5820.4111328125 94.2522964477539 7621.00146484375 94.27120208740234 7602.33544921875 94.28019714355469 7965.33447265625 94.30612182617188 5579.32763671875 94.33260345458984 6322.79736328125 94.35926055908203 6211.5556640625 116.03553771972656 500229.21875 118.62705993652344 4231.4287109375 130.42848205566406 3867.234619140625 131.32888793945312 6471.33837890625 131.5101318359375 5004.671875 131.5210723876953 6791.84375 131.5417938232422 8404.6484375 131.55587768554688 4805.853515625 131.57798767089844 4689.2744140625 131.5884552001953 7508.45068359375 131.5987091064453 8614.306640625 131.65029907226562 6005.09130859375 131.65956115722656 3880.646240234375 134.22955322265625 3717.896728515625 138.12197875976562 4947.35205078125 150.02020263671875 3859.966064453125 150.82667541503906 3656.999267578125 155.53077697753906 3807.551513671875 157.53738403320312 3889.1513671875 167.13023376464844 4867.3671875 192.4473114013672 7072.3818359375 196.42042541503906 4964.830078125 196.44493103027344 5220.48583984375 196.46275329589844 6060.470703125 196.49673461914062 8949.2353515625 196.52236938476562 5812.1083984375 196.5502471923828 10413.669921875 196.57122802734375 7877.69189453125 196.62010192871094 11697.181640625 196.6995849609375 9033.3173828125 199.0028533935547 6432.6494140625 199.81076049804688 8938.724609375 206.3340301513672 8076.26513671875 237.48289489746094 3892.286865234375 255.9654998779297 3830.6640625 261.14031982421875 6270.83056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676459 PEPMASS=194.045532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676459 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676459 SCANS=525 53.524253845214844 6376.8642578125 53.52711868286133 6608.486328125 53.53301239013672 16369.205078125 53.53553771972656 20182.380859375 53.5385856628418 23488.76171875 53.54124450683594 6591.423828125 53.544349670410156 21165.97265625 53.54620361328125 17149.220703125 53.548213958740234 12328.0849609375 53.550052642822266 29146.04296875 53.554969787597656 8675.94140625 53.55928039550781 27366.978515625 53.564090728759766 12221.693359375 53.569156646728516 18407.048828125 53.572120666503906 27212.193359375 53.581207275390625 17283.33203125 53.584415435791016 18213.443359375 53.58810806274414 5556.39404296875 53.59222412109375 18027.162109375 53.59513854980469 12588.1640625 53.59718322753906 12820.0546875 53.5994758605957 4618.01025390625 53.60279083251953 11881.62109375 53.605281829833984 5341.1162109375 53.60930252075195 13018.658203125 53.61349105834961 10460.875 53.616416931152344 9745.2119140625 53.62084197998047 13316.41796875 53.624603271484375 8792.0390625 53.62760543823242 9443.427734375 53.632171630859375 12546.5771484375 53.63622283935547 7363.8720703125 53.63920211791992 6382.41845703125 53.64352035522461 8218.943359375 53.64722442626953 5512.14306640625 53.6506462097168 5417.6123046875 53.65496063232422 5084.24609375 53.657901763916016 4582.69921875 53.662269592285156 3494.10888671875 62.07921600341797 3806.46240234375 62.457027435302734 4224.54150390625 68.75667572021484 4298.927734375 68.76121520996094 10384.0322265625 68.7642822265625 9022.3056640625 68.77252197265625 13257.0009765625 68.77779388427734 17093.69140625 68.78089904785156 16694.7109375 68.78832244873047 8290.0771484375 68.7921142578125 11714.19921875 68.7959976196289 5503.7197265625 68.80108642578125 4793.57958984375 68.80662536621094 12938.8046875 68.81006622314453 12753.6787109375 68.81476593017578 4460.63525390625 68.82284545898438 8093.76123046875 68.82685852050781 13361.607421875 68.83427429199219 6004.779296875 68.84011840820312 11863.7587890625 68.84423828125 3714.916748046875 68.85077667236328 7306.3486328125 68.85737609863281 7796.9091796875 68.86151123046875 4547.619140625 68.86509704589844 3895.005859375 68.8685073852539 6479.91943359375 68.87427520751953 6468.3369140625 68.88111114501953 7438.57177734375 68.88540649414062 5466.38427734375 68.89764404296875 4642.1259765625 68.90150451660156 3806.356689453125 72.8944091796875 5317.53271484375 72.92062377929688 5572.5751953125 72.92247009277344 4989.2861328125 72.92403411865234 4423.55712890625 72.92638397216797 6908.56103515625 72.93578338623047 8968.3876953125 72.93956756591797 8261.5419921875 72.94325256347656 10719.798828125 72.94503784179688 8305.6708984375 72.94662475585938 5665.73779296875 72.95081329345703 9778.1484375 72.95220947265625 6047.85888671875 72.9546127319336 12756.8447265625 72.95843505859375 15248.046875 72.96215057373047 17248.181640625 72.96366119384766 12823.625 72.96573638916016 13174.3095703125 72.9676284790039 13959.21484375 72.96957397460938 16228.2939453125 72.97135925292969 15346.767578125 72.97335815429688 18916.560546875 72.97506713867188 16658.943359375 72.97708129882812 24381.0234375 72.9789810180664 27301.115234375 72.98092651367188 30596.751953125 72.98241424560547 23528.7109375 72.9847183227539 39644.6015625 72.98636627197266 30243.615234375 72.99329376220703 5299820.5 72.9999771118164 26977.830078125 73.00128173828125 28328.578125 73.00355529785156 36706.66796875 73.00509643554688 23330.916015625 73.00720977783203 26172.25390625 73.00898742675781 20264.69140625 73.01107788085938 24966.62109375 73.01270294189453 16558.4375 73.01477813720703 17094.548828125 73.01655578613281 14681.9208984375 73.01859283447266 17310.544921875 73.02037811279297 12966.6416015625 73.02228546142578 12492.8544921875 73.02392578125 8865.9560546875 73.02623748779297 16984.77734375 73.02998352050781 13105.822265625 73.03150177001953 8056.86083984375 73.03367614746094 9209.0888671875 73.03545379638672 8274.2490234375 73.03736877441406 7905.0302734375 73.03931427001953 8140.509765625 73.04122161865234 6997.6904296875 73.04281616210938 6026.9375 73.04505157470703 8306.078125 73.046630859375 4639.19189453125 73.04887390136719 10786.181640625 73.06021118164062 5693.3662109375 73.06961059570312 7414.46337890625 73.07122802734375 4273.6279296875 73.17524719238281 5423.08349609375 77.42030334472656 4118.6767578125 82.92101287841797 4421.0517578125 85.36552429199219 7223.68798828125 85.37019348144531 9446.7763671875 85.37498474121094 6104.6025390625 91.54009246826172 7563.22265625 91.55746459960938 7689.3505859375 91.5651626586914 12563.27734375 91.57073211669922 6961.91943359375 91.5827407836914 10160.3994140625 91.59742736816406 8574.5634765625 91.60468292236328 6905.396484375 91.61725616455078 5271.97265625 91.62393951416016 8285.470703125 91.63021087646484 6956.98876953125 91.63638305664062 6584.6875 91.64836120605469 5790.1435546875 91.65799713134766 7022.7646484375 91.671630859375 7421.7431640625 91.68453216552734 5822.82958984375 91.69646453857422 5520.861328125 91.74787902832031 4892.61181640625 99.10121154785156 3732.89697265625 110.6541519165039 5190.7197265625 124.26943969726562 3519.4990234375 127.88507080078125 10927.1728515625 127.90406036376953 4748.25732421875 127.91068267822266 5335.8818359375 127.92623901367188 5743.51123046875 127.9570541381836 6687.26513671875 127.97493743896484 9697.3701171875 127.99421691894531 4620.810546875 128.01856994628906 7697.69287109375 128.03329467773438 5063.9677734375 128.07736206054688 3998.69482421875 129.26458740234375 3987.9619140625 140.1867218017578 4132.97802734375 146.7498016357422 3914.058837890625 151.5790557861328 3929.276123046875 157.1747283935547 5680.2919921875 162.20436096191406 5064.4580078125 176.03512573242188 177768.265625 184.8839874267578 3930.353271484375 191.01400756835938 7276.75634765625 191.02581787109375 8782.8212890625 191.06167602539062 8472.8623046875 191.0879669189453 11520.931640625 191.1026611328125 4882.81640625 191.12503051757812 4339.734375 191.1450958251953 10911.9560546875 191.1797637939453 10325.2294921875 191.19581604003906 6407.39501953125 191.21202087402344 7931.583984375 191.23251342773438 3940.11767578125 191.27284240722656 9228.1513671875 191.28680419921875 7502.271484375 191.35220336914062 3922.07470703125 191.36447143554688 5299.6044921875 192.00286865234375 8309.0400390625 194.04615783691406 16763.916015625 195.04891967773438 13419.296875 199.603515625 6021.7802734375 200.49110412597656 9943.9052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676460 PEPMASS=389.098816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676460 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676460 SCANS=527 100.98497772216797 4347.130859375 106.1273193359375 4703.56591796875 111.02607727050781 5653.77587890625 127.83353424072266 4970.39306640625 127.86554718017578 5468.22900390625 127.8799819946289 10100.9541015625 127.8886947631836 11523.201171875 127.9095687866211 9206.1943359375 127.92134857177734 11919.0751953125 127.97126007080078 10560.833984375 128.01011657714844 5263.0654296875 143.02749633789062 5483.52734375 157.16261291503906 7425.673828125 176.03506469726562 77692.2890625 178.63885498046875 5374.4052734375 190.9998016357422 5306.52978515625 191.01966857910156 12452.248046875 191.0358428955078 10027.0478515625 191.06687927246094 14196.0 191.08360290527344 7714.7265625 191.1172637939453 5543.724609375 191.1275177001953 5634.06103515625 191.1412353515625 12262.6796875 191.16477966308594 9525.6455078125 191.18948364257812 8089.32470703125 191.2451934814453 7749.0048828125 191.2633819580078 12417.5654296875 191.3608856201172 5580.1240234375 191.98719787597656 7666.82421875 193.91879272460938 12063.908203125 193.9255828857422 6422.8388671875 193.93528747558594 10209.04296875 193.94223022460938 7404.60595703125 193.9595184326172 13340.587890625 193.966796875 9525.9423828125 193.98399353027344 18288.880859375 193.99185180664062 17748.62109375 193.99986267089844 17289.908203125 194.01666259765625 21874.107421875 194.04550170898438 3426169.5 194.0731964111328 13543.41015625 194.08192443847656 23625.447265625 194.08985900878906 20073.896484375 194.11460876464844 15844.02734375 194.1221160888672 10792.0927734375 194.13926696777344 12120.662109375 194.1463623046875 8023.52294921875 195.04901123046875 146736.765625 199.6034393310547 5449.0107421875 200.49270629882812 12290.8427734375 212.88461303710938 30320.42578125 213.9116668701172 6275.931640625 229.93861389160156 5445.38525390625 232.36610412597656 5641.708984375 235.33993530273438 5091.84033203125 261.3317565917969 10281.0390625 268.0459289550781 68298.109375 269.94952392578125 4456.5927734375 270.736572265625 11530.8076171875 283.86309814453125 26803.970703125 291.0230712890625 5603.97607421875 299.9331970214844 7532.96337890625 315.74688720703125 6172.3740234375 315.77288818359375 5732.90283203125 315.9286193847656 33222.953125 315.9788818359375 7595.603515625 316.0638122558594 6178.75 341.34429931640625 10656.927734375 341.4623718261719 19037.599609375 341.4903869628906 21189.193359375 349.0200500488281 5530.845703125 351.11273193359375 6355.50341796875 353.6144714355469 17037.16015625 363.29937744140625 5124.68701171875 394.3912048339844 5050.349609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676461 PEPMASS=411.080078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676461 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676461 SCANS=655 120.73260498046875 3669.640625 127.85171508789062 4311.83984375 127.86602020263672 7973.376953125 127.87625122070312 9168.5029296875 127.88683319091797 4899.06396484375 127.89611053466797 5695.36181640625 127.90972900390625 5912.16455078125 127.91924285888672 6132.94970703125 127.96143341064453 8366.8271484375 127.97805786132812 6072.7587890625 128.00572204589844 7582.763671875 128.01528930664062 5886.15087890625 128.04660034179688 4289.42724609375 141.34886169433594 4636.0009765625 149.9102020263672 4612.19921875 149.93173217773438 3918.565185546875 157.1013946533203 6487.28662109375 168.9752655029297 143029.171875 185.87969970703125 3990.59033203125 191.0034942626953 7530.814453125 191.021484375 11096.0224609375 191.04367065429688 6375.3994140625 191.0757598876953 9233.982421875 191.10067749023438 6295.61572265625 191.16452026367188 10122.0634765625 191.21067810058594 6310.37646484375 191.2404327392578 11112.3447265625 191.31715393066406 3820.199951171875 191.916015625 8434.4755859375 195.58460998535156 3758.47412109375 199.59898376464844 6211.95849609375 200.49066162109375 8122.06884765625 206.4838104248047 7743.62646484375 230.13174438476562 3958.427001953125 261.3340759277344 6947.85791015625 270.6302795410156 10787.6630859375 283.8636474609375 21016.4140625 284.34857177734375 4218.587890625 290.0278015136719 139712.671875 315.72467041015625 6788.5771484375 315.844970703125 4940.38818359375 315.89251708984375 7267.0986328125 315.9974670410156 4511.912109375 316.0339660644531 7068.10546875 341.3375549316406 13057.6220703125 341.39996337890625 4374.4296875 341.4557800292969 25259.341796875 353.4783020019531 15285.43359375 370.33770751953125 4364.3486328125 409.9519958496094 6412.8662109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676462 PEPMASS=194.045563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676462 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676462 SCANS=589 53.289344787597656 5500.7978515625 53.29147720336914 7982.8857421875 53.29743194580078 5556.31640625 53.30073165893555 21998.482421875 53.30302810668945 20137.0703125 53.30698776245117 5505.42431640625 53.30984878540039 7150.388671875 53.31226348876953 33767.53515625 53.31492233276367 22562.24609375 53.320960998535156 24449.88671875 53.3237419128418 8017.79150390625 53.32525634765625 3729.50927734375 53.32855987548828 24769.251953125 53.333534240722656 16518.0703125 53.336544036865234 13743.7294921875 53.33891677856445 16499.48046875 53.346336364746094 19919.201171875 53.351318359375 19412.318359375 53.35456085205078 8870.3408203125 53.35677719116211 6983.69140625 53.35890197753906 13126.9853515625 53.362632751464844 15954.2548828125 53.368499755859375 7143.5859375 53.37193298339844 11292.4091796875 53.37470626831055 12297.0771484375 53.38020706176758 8682.138671875 53.38314437866211 12684.9443359375 53.38645935058594 11869.466796875 53.39140701293945 7457.3759765625 53.39458084106445 11514.169921875 53.398311614990234 11529.1796875 53.403568267822266 5546.87939453125 53.405948638916016 9977.865234375 53.40945816040039 5987.48193359375 53.41034698486328 6264.8564453125 53.414573669433594 4302.18603515625 53.417274475097656 7820.00390625 53.42168045043945 6181.5810546875 53.42481231689453 3547.6513671875 53.428680419921875 4955.5634765625 53.43296432495117 4968.779296875 57.87289047241211 4026.987060546875 59.12861251831055 3872.298095703125 64.30188751220703 5175.98583984375 68.44163513183594 5358.01025390625 68.44471740722656 3896.591552734375 68.45826721191406 8306.310546875 68.4615707397461 7476.08203125 68.46439361572266 4948.95703125 68.47203063964844 9404.404296875 68.47509765625 19600.2890625 68.47948455810547 7520.18115234375 68.48456573486328 12368.263671875 68.48693084716797 7036.26904296875 68.49111938476562 12334.6396484375 68.49742889404297 16410.4375 68.50215911865234 3455.519287109375 68.50666809082031 6712.58642578125 68.51325988769531 7053.32666015625 68.52025604248047 17651.078125 68.5279769897461 7792.2470703125 68.53328704833984 9364.3359375 68.54608154296875 8811.98828125 68.55039978027344 7766.8046875 68.55524444580078 6296.767578125 68.56285858154297 6252.0302734375 68.56669616699219 5657.80517578125 68.57158660888672 7850.3583984375 68.57474517822266 4949.37060546875 68.5791244506836 4619.13818359375 68.58323669433594 5010.02880859375 68.58808898925781 6386.0166015625 70.12566375732422 4057.061767578125 70.17520904541016 4373.34375 70.96520233154297 4750.388671875 72.97337341308594 6183.578125 72.97493743896484 5014.794921875 72.97723388671875 9840.720703125 72.97877502441406 6987.62353515625 72.98089599609375 8917.736328125 72.98251342773438 7838.296875 72.98474884033203 13638.189453125 72.98633575439453 10389.892578125 72.99333953857422 2014934.75 72.9994888305664 9319.8154296875 73.0013198852539 8919.4619140625 73.00360107421875 14666.240234375 73.00729370117188 9824.1591796875 73.0088882446289 6498.322265625 73.01097869873047 6649.31201171875 73.01492309570312 7301.0244140625 75.36327362060547 3764.96630859375 75.68717956542969 4492.94873046875 81.51434326171875 3828.65185546875 85.36060333251953 14908.423828125 88.56499481201172 3674.724853515625 91.1379165649414 4448.47265625 91.1422119140625 5371.93603515625 91.15715789794922 11129.7705078125 91.16263580322266 10810.462890625 91.17630004882812 11622.53125 91.18418884277344 6911.4296875 91.19131469726562 8845.890625 91.20596313476562 7363.31005859375 91.21630859375 9359.025390625 91.2266845703125 12133.8857421875 91.24609375 6525.10400390625 91.25115966796875 4173.6103515625 91.2720947265625 8121.77197265625 91.29927825927734 6109.16259765625 91.3243179321289 6298.15283203125 98.88481140136719 3766.527587890625 100.72594451904297 3910.862548828125 101.81028747558594 3579.035400390625 110.37286376953125 3913.841796875 125.73967742919922 3457.37548828125 127.31224822998047 6678.7158203125 127.32376861572266 5594.74853515625 127.33700561523438 7789.7451171875 127.35220336914062 6791.00732421875 127.36664581298828 4330.9404296875 127.38938903808594 4620.041015625 127.40518951416016 9619.3232421875 127.41874694824219 6986.04541015625 127.45172119140625 7114.96337890625 127.49546813964844 7458.17041015625 144.74293518066406 3795.2705078125 148.49679565429688 4265.76025390625 150.42372131347656 4455.2763671875 156.9941864013672 5216.85498046875 176.03536987304688 58169.87890625 179.517333984375 4234.7880859375 190.19027709960938 4746.89599609375 190.20790100097656 10398.25 190.22645568847656 9918.0986328125 190.2480926513672 7488.751953125 190.28709411621094 12767.0830078125 190.34951782226562 7758.32470703125 190.38906860351562 7338.13916015625 190.46580505371094 8155.82275390625 192.2639923095703 4243.8056640625 199.56491088867188 4606.17138671875 200.4560546875 9641.8310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676463 PEPMASS=389.098816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676463 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676463 SCANS=522 104.1093521118164 3701.117919921875 119.7085189819336 4683.86328125 119.8951416015625 4605.1328125 120.04448699951172 4358.86474609375 127.35344696044922 5828.16455078125 127.36419677734375 6360.55810546875 127.37305450439453 4050.50439453125 127.39059448242188 9575.5849609375 127.43199157714844 5559.552734375 127.44535064697266 7903.71240234375 127.46013641357422 5742.31884765625 127.4944076538086 5867.37060546875 127.53458404541016 5717.10400390625 155.8087921142578 4203.8427734375 176.0352020263672 66106.4375 180.97251892089844 4299.49755859375 190.2301025390625 7663.78271484375 190.24957275390625 9055.3671875 190.2654571533203 6162.2861328125 190.28636169433594 9177.396484375 190.3107452392578 5120.65869140625 190.3447265625 9904.328125 190.35951232910156 8171.50244140625 190.38333129882812 9904.919921875 190.40309143066406 6639.81640625 190.44700622558594 6451.69580078125 190.46714782714844 7350.388671875 190.47413635253906 7449.6552734375 190.5255889892578 5054.4921875 190.5569610595703 5816.43017578125 190.61940002441406 5403.82470703125 191.98851013183594 7541.08740234375 193.99195861816406 14229.6171875 193.99981689453125 13850.5927734375 194.0084228515625 18529.578125 194.01637268066406 15513.083984375 194.04550170898438 2718866.25 194.09010314941406 18229.513671875 194.09767150878906 12534.2255859375 194.11476135253906 13449.4033203125 194.12176513671875 7511.8203125 194.16397094726562 9515.5546875 194.17031860351562 4462.791015625 195.0489501953125 85508.71875 199.56524658203125 5308.73681640625 200.45687866210938 6811.2109375 204.4770050048828 4032.4306640625 205.2094268798828 4477.97509765625 206.4826202392578 6568.41162109375 211.88182067871094 4443.0263671875 212.88406372070312 25220.94921875 246.49884033203125 3888.181396484375 261.3269348144531 9415.5791015625 268.0459899902344 61033.96484375 270.7366943359375 12410.9990234375 283.8639831542969 16789.595703125 306.420654296875 4435.3291015625 308.0291442871094 4959.78564453125 314.47393798828125 3971.205078125 314.6416931152344 5973.7333984375 315.92633056640625 19488.078125 341.3248596191406 9339.763671875 341.4224853515625 25647.98828125 341.45672607421875 8353.0556640625 353.6095275878906 11144.7197265625 396.4231262207031 4513.97021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676464 PEPMASS=411.079926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676464 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676464 SCANS=653 113.37000274658203 3655.323974609375 113.64385986328125 3262.418701171875 127.35400390625 5791.89013671875 127.36788177490234 10754.078125 127.38836669921875 7178.873046875 127.41214752197266 9699.375 127.4262924194336 5784.42431640625 127.44514465332031 6349.31689453125 127.47310638427734 4231.9306640625 127.48676300048828 8827.06640625 127.51600646972656 4354.02392578125 168.97531127929688 118339.1171875 171.02230834960938 5189.4716796875 190.1690673828125 3910.429443359375 190.2214813232422 4062.31591796875 190.2445068359375 7264.42236328125 190.25779724121094 8709.7626953125 190.29351806640625 11016.966796875 190.32899475097656 8078.40625 190.39125061035156 8478.5830078125 190.413330078125 8157.56298828125 190.43890380859375 6648.28515625 190.46673583984375 5879.27197265625 190.4923095703125 4898.970703125 190.5153045654297 5827.00390625 190.57150268554688 4363.56396484375 190.8440704345703 4224.1669921875 194.33103942871094 3882.088623046875 199.5653076171875 7910.435546875 200.45529174804688 10241.7509765625 204.75787353515625 3545.779052734375 206.48521423339844 5774.01806640625 228.90237426757812 4270.5771484375 261.3292541503906 5869.0087890625 270.6681213378906 10433.1005859375 283.56988525390625 5380.35498046875 283.8626403808594 22300.99609375 283.9603576660156 4041.111083984375 290.02752685546875 121915.125 291.6553649902344 3751.474853515625 304.5329284667969 5277.8701171875 314.4599914550781 3837.967041015625 314.5379943847656 5545.4619140625 314.6229248046875 5204.625 314.7389221191406 6327.6962890625 314.7950744628906 6085.47509765625 319.42999267578125 3792.9248046875 326.877685546875 4260.15576171875 341.3246154785156 4801.3369140625 341.36175537109375 5441.736328125 341.4259948730469 28670.248046875 343.44549560546875 4227.47314453125 353.5212707519531 12707.9794921875 383.2825012207031 3951.552490234375 398.97833251953125 4071.9287109375 399.87677001953125 4369.228515625 416.1585693359375 4146.65087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676465 PEPMASS=194.045593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676465 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676465 SCANS=620 50.736515045166016 3922.060546875 51.671756744384766 4044.625732421875 53.42051315307617 4447.14306640625 53.42414093017578 6387.55517578125 53.43146514892578 7989.83056640625 53.435386657714844 9416.7607421875 53.436161041259766 8783.1689453125 53.4385871887207 6216.8857421875 53.441864013671875 14678.23828125 53.44628143310547 20807.861328125 53.452247619628906 16771.533203125 53.45712661743164 27726.4296875 53.459354400634766 24233.796875 53.462310791015625 21928.55078125 53.465965270996094 23160.470703125 53.46868896484375 8447.76171875 53.472530364990234 18574.42578125 53.47529983520508 22672.341796875 53.480796813964844 13073.2666015625 53.48387908935547 8690.341796875 53.48885726928711 22858.892578125 53.494659423828125 16199.7138671875 53.497928619384766 15432.0732421875 53.500389099121094 14762.5673828125 53.50550079345703 13480.9306640625 53.509708404541016 9769.0546875 53.51655960083008 9753.9599609375 53.5217399597168 10139.3271484375 53.52470397949219 8022.5791015625 53.527957916259766 7077.7255859375 53.53298568725586 10837.435546875 53.536136627197266 6906.83837890625 53.539161682128906 6682.451171875 53.54463577270508 8711.0400390625 53.54747772216797 6395.087890625 53.55575180053711 8157.8291015625 53.5705680847168 3744.900390625 58.39633560180664 3748.61572265625 64.20121002197266 3927.0 68.62936401367188 5229.0009765625 68.6316909790039 4085.35498046875 68.63923645019531 6575.58251953125 68.64537048339844 11586.099609375 68.64897155761719 6929.30712890625 68.65171813964844 4267.2802734375 68.65556335449219 9238.6279296875 68.66190338134766 16988.90234375 68.6659164428711 9779.69140625 68.66835021972656 11049.2099609375 68.67146301269531 14835.283203125 68.67860412597656 12667.255859375 68.68268585205078 11838.0458984375 68.6913833618164 10439.712890625 68.69769287109375 10913.0205078125 68.70539093017578 7747.80322265625 68.71358489990234 15380.87890625 68.72234344482422 7905.16943359375 68.72888946533203 9284.578125 68.73638916015625 7001.6640625 68.74940490722656 3530.712646484375 68.75347137451172 7291.83056640625 68.7686767578125 3988.657958984375 68.785888671875 4322.5654296875 70.96553039550781 4451.89501953125 72.9753646850586 8343.17578125 72.97909545898438 5959.64794921875 72.98065185546875 5451.57373046875 72.98463439941406 8551.6552734375 72.98645782470703 6597.47900390625 72.9933090209961 1442106.5 72.99983215332031 7980.90869140625 73.0014419555664 6824.79541015625 73.00353240966797 8615.498046875 73.00525665283203 6920.38623046875 73.00719451904297 6764.2724609375 73.00871276855469 3726.585205078125 85.35889434814453 12333.7626953125 87.72427368164062 3734.964111328125 91.38387298583984 4341.8115234375 91.38652801513672 4462.7109375 91.40823364257812 13537.24609375 91.41738891601562 7676.1298828125 91.42247009277344 7716.32666015625 91.42678833007812 6448.44482421875 91.43197631835938 9981.3759765625 91.45352935791016 7136.400390625 91.46326446533203 9958.8134765625 91.48945617675781 10482.537109375 91.50109100341797 5189.130859375 91.5154800415039 10221.62109375 91.52561950683594 4800.11572265625 91.54119110107422 5749.52001953125 107.22440338134766 3659.5419921875 116.14904022216797 4414.10791015625 116.47188568115234 3634.471435546875 127.65118408203125 5377.0 127.66494750976562 9348.7099609375 127.66990661621094 8589.083984375 127.6786880493164 4422.060546875 127.68912506103516 7121.626953125 127.6974868774414 6246.47021484375 127.71488952636719 3957.121826171875 127.72006225585938 5176.99365234375 127.7306137084961 7214.12109375 127.75674438476562 6237.7421875 127.79900360107422 4121.74267578125 127.80878448486328 4626.56591796875 134.5686798095703 3952.81005859375 147.50851440429688 3756.7587890625 167.9193878173828 3477.68359375 176.0351104736328 37789.078125 190.67127990722656 5451.2216796875 190.69839477539062 12124.3291015625 190.7415313720703 9365.1953125 190.76260375976562 8912.091796875 190.79092407226562 11468.7685546875 190.8101806640625 9006.80859375 190.83511352539062 3588.06005859375 190.85972595214844 11546.8955078125 190.93080139160156 7698.27978515625 190.9689483642578 4641.23779296875 191.0082550048828 8646.57421875 191.15792846679688 4430.4423828125 199.68328857421875 3928.347900390625 200.42347717285156 10399.80859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676466 PEPMASS=389.098694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676466 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676466 SCANS=530 96.71687316894531 3222.53125 107.01524353027344 3681.930908203125 109.94843292236328 3218.23828125 113.55274963378906 4190.3193359375 120.3326416015625 4234.82861328125 121.62582397460938 4610.4482421875 127.60493469238281 6798.0712890625 127.61457824707031 6717.55126953125 127.61863708496094 7058.6337890625 127.63137817382812 6225.3046875 127.65962982177734 7408.46142578125 127.67901611328125 7068.03466796875 127.69620513916016 6312.24072265625 127.73322296142578 4952.8642578125 127.77845764160156 5172.62109375 128.1898956298828 3971.46923828125 132.0451202392578 5853.26416015625 141.11788940429688 4588.76904296875 144.6669464111328 5102.9150390625 144.9432373046875 4547.6298828125 147.82164001464844 4597.3955078125 154.5030059814453 4748.21875 157.16712951660156 5281.77880859375 175.49676513671875 4139.08251953125 176.0349578857422 70735.2421875 190.61151123046875 8860.03515625 190.6248016357422 7983.5458984375 190.6438446044922 9200.400390625 190.69691467285156 10458.60546875 190.73182678222656 6815.94775390625 190.7599334716797 8848.865234375 190.78167724609375 5426.70654296875 190.80604553222656 4178.2958984375 190.83349609375 7984.0224609375 190.91087341308594 5986.97900390625 191.06375122070312 6124.52880859375 193.93507385253906 10500.5166015625 193.94204711914062 5746.7431640625 194.00047302246094 17202.248046875 194.0078887939453 14240.4892578125 194.0454559326172 2505338.25 194.07408142089844 14443.923828125 194.08154296875 16474.146484375 194.08961486816406 14257.3759765625 195.0491485595703 65048.3359375 199.53677368164062 7400.62060546875 200.42526245117188 6705.89794921875 206.49501037597656 6079.5927734375 212.88510131835938 11646.80078125 225.18759155273438 3920.621826171875 229.57977294921875 3979.728271484375 261.34228515625 6177.0146484375 268.04620361328125 48439.34765625 270.74505615234375 10408.0771484375 273.6106872558594 6127.52880859375 273.9806823730469 4222.630859375 276.155029296875 5334.5 283.8629150390625 19140.1953125 286.8057861328125 4283.73828125 315.0661315917969 3733.29736328125 315.2281494140625 8400.3017578125 315.2952880859375 4010.86328125 315.3519592285156 6180.5498046875 315.5133361816406 4610.00048828125 315.9259338378906 16176.201171875 341.259521484375 6182.2958984375 341.37188720703125 26160.48046875 353.6266784667969 13824.802734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676467 PEPMASS=411.080444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676467 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676467 SCANS=658 103.904052734375 3471.25 111.62841033935547 3605.0068359375 123.34320831298828 4355.0205078125 127.5880126953125 4365.09130859375 127.61415100097656 6422.4306640625 127.62714385986328 7286.67041015625 127.64848327636719 7284.50537109375 127.66424560546875 4700.02294921875 127.67476654052734 4480.0966796875 127.68693542480469 6431.06103515625 127.70504760742188 6096.0439453125 127.7344741821289 10945.8916015625 156.95262145996094 3943.171630859375 157.13829040527344 3457.041748046875 157.14663696289062 3890.598876953125 168.97528076171875 139754.28125 173.2632293701172 4244.85595703125 190.63404846191406 11080.4169921875 190.677978515625 6511.455078125 190.70706176757812 7281.35107421875 190.7574005126953 4422.6826171875 190.78456115722656 5257.3876953125 190.8050537109375 9258.59375 190.8250732421875 10308.984375 190.86886596679688 8665.7880859375 190.94822692871094 5515.48779296875 190.98208618164062 4501.26806640625 199.53662109375 6489.814453125 200.4230194091797 8802.1748046875 213.9225311279297 4852.009765625 237.01922607421875 3637.385498046875 261.34344482421875 9007.46875 270.7216796875 7661.08935546875 270.7464599609375 5263.95654296875 282.2876281738281 4355.33837890625 283.8619689941406 21826.888671875 290.02752685546875 133148.625 314.538330078125 5732.111328125 315.0540466308594 3968.159423828125 315.0871887207031 3527.68896484375 315.2485656738281 5157.8037109375 315.43585205078125 5005.1884765625 341.3469543457031 6656.00537109375 341.3809509277344 5569.7724609375 341.4312438964844 27008.568359375 349.04888916015625 4753.45703125 353.5931091308594 11574.1279296875 353.6344299316406 6196.373046875 381.0114440917969 4105.72802734375 384.4063415527344 6535.279296875 410.0929870605469 3470.08154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676468 PEPMASS=194.045868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676468 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676468 SCANS=491 54.44917297363281 6463.61767578125 54.452457427978516 7256.21142578125 54.45804214477539 14027.2607421875 54.4606819152832 21611.96484375 54.464271545410156 23950.076171875 54.466617584228516 22269.119140625 54.47175216674805 27382.466796875 54.47652053833008 28453.0625 54.47813415527344 27421.384765625 54.480777740478516 11401.9384765625 54.483001708984375 14182.2998046875 54.48739242553711 36393.2421875 54.49036407470703 8469.6787109375 54.4945182800293 11013.1328125 54.50028610229492 42690.1796875 54.50634765625 9432.171875 54.508792877197266 14148.5390625 54.513607025146484 17150.87109375 54.517635345458984 17366.50390625 54.5211181640625 22756.578125 54.52457809448242 11008.5732421875 54.525596618652344 12854.8486328125 54.53024673461914 14080.005859375 54.5328483581543 11991.125 54.535728454589844 9440.408203125 54.537078857421875 5986.32763671875 54.53937911987305 11525.9716796875 54.54202651977539 19486.7421875 54.54549026489258 6365.0546875 54.547271728515625 8258.4228515625 54.55126953125 8666.3095703125 54.553741455078125 18035.701171875 54.56290817260742 12140.111328125 54.56576156616211 13058.806640625 54.57452392578125 11059.1640625 54.5770149230957 9899.697265625 54.5865478515625 7717.708984375 54.58890914916992 8538.259765625 64.70486450195312 5461.30908203125 65.00276184082031 5491.66845703125 65.40130615234375 5121.12646484375 65.52815246582031 6913.32421875 65.54356384277344 6483.6279296875 67.48759460449219 4836.57861328125 69.9446792602539 8344.7119140625 69.9494400024414 5525.93701171875 69.95361328125 15112.052734375 69.95652770996094 7706.72216796875 69.96085357666016 13546.5322265625 69.9650650024414 13646.9375 69.97055053710938 22693.87890625 69.97943115234375 15237.8232421875 69.98429107666016 13572.896484375 69.99394226074219 10358.990234375 69.99976348876953 15411.7177734375 70.00491333007812 10767.4150390625 70.01089477539062 7188.3076171875 70.01567840576172 10106.0927734375 70.02032470703125 10882.486328125 70.03302764892578 13832.3212890625 70.04228973388672 11586.01171875 70.0493392944336 10602.255859375 70.05928802490234 12701.46484375 70.06436157226562 7465.265625 70.07645416259766 8597.9267578125 70.09339141845703 8179.498046875 72.95091247558594 11804.2353515625 72.95243835449219 8075.25634765625 72.9565200805664 13058.7021484375 72.95831298828125 12258.3740234375 72.96036529541016 17898.60546875 72.96196746826172 12364.7978515625 72.96419525146484 21774.185546875 72.96977996826172 24190.77734375 72.97152709960938 19040.45703125 72.9734878540039 28022.572265625 72.97517395019531 21045.310546875 72.97725677490234 31399.76171875 72.97917175292969 37260.32421875 72.98094177246094 32831.67578125 72.98289489746094 38371.671875 72.98472595214844 40110.26171875 72.9866943359375 44024.33203125 72.99340057373047 6693400.5 72.99990844726562 33597.26953125 73.0016860961914 42442.2734375 73.00363159179688 43034.69140625 73.0054931640625 36938.54296875 73.00727081298828 28400.189453125 73.00923919677734 28215.57421875 73.0112075805664 30603.857421875 73.01294708251953 22581.375 73.01499938964844 25804.787109375 73.01663970947266 16239.9794921875 73.01868438720703 20293.814453125 73.0206298828125 19570.908203125 73.02236938476562 14694.94921875 73.03007507324219 14749.248046875 73.03168487548828 9270.1513671875 73.0339126586914 14722.3173828125 73.03539276123047 8802.5126953125 73.03955078125 12795.544921875 73.04108428955078 7218.08447265625 73.04901123046875 10578.8173828125 73.05035400390625 5268.52294921875 73.05657958984375 9684.7353515625 73.05803680419922 6125.57373046875 73.99675750732422 5161.193359375 77.79267883300781 6563.81982421875 85.28459930419922 5496.240234375 85.29834747314453 16370.5166015625 85.31206512451172 9377.5537109375 89.47301483154297 5053.13525390625 93.1275863647461 6443.11962890625 93.1407241821289 11740.2109375 93.14938354492188 15660.9228515625 93.1536636352539 14057.96484375 93.16454315185547 7040.39990234375 93.16934204101562 7099.90380859375 93.17141723632812 6896.25244140625 93.17526245117188 7317.85986328125 93.18509674072266 9513.3583984375 93.18897247314453 7205.82080078125 93.20161437988281 11758.0498046875 93.21251678466797 6352.74072265625 93.21760559082031 5712.0927734375 93.23819732666016 6838.2431640625 93.2486572265625 6300.267578125 93.25898742675781 7145.3984375 93.2850112915039 9391.7919921875 93.30158996582031 5938.31201171875 93.3107681274414 6651.00048828125 95.19398498535156 6124.83447265625 107.28726196289062 4981.04150390625 117.97447967529297 6151.17724609375 127.5143051147461 5503.9521484375 130.09548950195312 13109.0537109375 130.10289001464844 5846.21923828125 130.1396026611328 14893.1416015625 130.17385864257812 9260.9599609375 130.19178771972656 8150.240234375 130.2090606689453 7680.40234375 130.25413513183594 6485.75439453125 130.2958221435547 6785.43603515625 130.36024475097656 5234.6455078125 130.52952575683594 5264.59228515625 132.04586791992188 9841.8642578125 176.03541564941406 222380.0 192.23280334472656 10879.912109375 194.045166015625 14571.265625 194.3122100830078 10632.384765625 194.33163452148438 11215.8232421875 194.36570739746094 5796.072265625 194.37734985351562 9880.11328125 194.39462280273438 12445.4267578125 194.41424560546875 9358.82421875 194.43896484375 14242.333984375 194.45809936523438 10101.46484375 194.4860076904297 7509.8603515625 194.5030975341797 8673.779296875 194.52333068847656 6810.755859375 194.53907775878906 7459.076171875 194.5839385986328 11345.333984375 194.60360717773438 8081.59130859375 195.0500946044922 14800.19921875 199.29603576660156 10566.64453125 200.13348388671875 13235.4892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676469 PEPMASS=389.099182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676469 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676469 SCANS=516 115.453369140625 3545.447021484375 122.93437957763672 3362.834716796875 130.0936737060547 7627.84228515625 130.11192321777344 6195.15087890625 130.13778686523438 9839.46484375 130.14874267578125 9674.4365234375 130.16311645507812 3950.7314453125 130.1724395751953 6234.75146484375 130.18124389648438 5095.8046875 130.19114685058594 4728.29345703125 130.20431518554688 4325.11328125 130.23374938964844 4711.14404296875 130.25030517578125 5686.41552734375 130.260498046875 4329.57275390625 132.04539489746094 4534.34130859375 132.8759765625 4324.2431640625 161.620361328125 3556.85107421875 176.0353240966797 65964.6015625 194.04574584960938 2641243.75 194.0647430419922 7855.97216796875 194.07325744628906 12249.197265625 194.17234802246094 10987.8505859375 194.1785430908203 4886.1806640625 194.31060791015625 7707.61669921875 194.33596801757812 5846.9833984375 194.35235595703125 10428.3310546875 194.3905487060547 9889.4736328125 194.39971923828125 6298.81005859375 194.416259765625 7141.3134765625 194.4393768310547 5249.44970703125 194.45095825195312 9741.4169921875 194.4708251953125 5400.5234375 194.4853057861328 6529.9658203125 194.50975036621094 11091.513671875 194.54928588867188 6273.77978515625 194.56044006347656 3943.932861328125 194.59024047851562 11702.2421875 194.68215942382812 3855.36474609375 194.6952362060547 4450.00927734375 195.04910278320312 30235.0859375 199.2992706298828 6911.89697265625 200.1336212158203 8676.9677734375 206.34310913085938 5841.38427734375 220.80503845214844 3547.475341796875 261.1504211425781 6326.91748046875 268.0464172363281 60518.57421875 270.9348449707031 6154.93310546875 279.67254638671875 4213.39599609375 283.86236572265625 20369.298828125 321.4267883300781 5445.1240234375 341.096435546875 7727.2001953125 341.1294250488281 7257.8505859375 341.2382507324219 26847.37109375 341.33111572265625 5297.1875 353.8714904785156 9015.251953125 387.2469482421875 3890.73583984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676470 PEPMASS=411.080414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676470 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676470 SCANS=574 100.53807830810547 3703.9599609375 122.26728057861328 3802.0146484375 130.1126708984375 6208.32470703125 130.12657165527344 7801.1904296875 130.13758850097656 7178.712890625 130.14996337890625 8199.5380859375 130.1755828857422 4533.1953125 130.181640625 4409.064453125 130.21456909179688 7881.88525390625 130.2560272216797 6251.27685546875 130.29481506347656 5162.91357421875 131.20140075683594 3906.1904296875 150.15426635742188 3630.095703125 157.6072540283203 3416.041748046875 167.13824462890625 4451.3056640625 168.97552490234375 133196.78125 173.51158142089844 4392.888671875 182.69236755371094 4265.18115234375 191.06532287597656 4234.54638671875 191.09237670898438 12386.490234375 191.1063690185547 15365.5673828125 191.11647033691406 15314.0498046875 191.13165283203125 11925.787109375 191.19357299804688 4654.0185546875 192.2420196533203 4744.962890625 192.25167846679688 6099.58837890625 194.36642456054688 8548.5087890625 194.38632202148438 11914.423828125 194.41758728027344 8188.19482421875 194.43333435058594 4992.46875 194.4573974609375 9210.6142578125 194.5243682861328 7149.384765625 194.5482940673828 5412.68701171875 194.5989227294922 7303.49169921875 194.64483642578125 3612.47607421875 194.6544647216797 4011.957763671875 194.6793212890625 4209.30419921875 199.29776000976562 5571.005859375 200.13584899902344 8755.7646484375 206.34776306152344 6040.34130859375 261.1568908691406 8995.6318359375 271.1029968261719 5216.486328125 273.61224365234375 4673.19384765625 282.3161926269531 4611.060546875 283.86328125 18317.697265625 290.0278625488281 151796.15625 294.7138671875 4164.52880859375 305.1214599609375 5197.6259765625 321.2861328125 5750.70947265625 321.4595947265625 4210.228515625 321.6398620605469 5800.14990234375 341.1032409667969 10144.84765625 341.21868896484375 9250.8095703125 341.27398681640625 28882.7578125 341.322998046875 4429.01513671875 341.3829345703125 5398.40869140625 349.17352294921875 4345.9619140625 354.06292724609375 6728.982421875 354.095458984375 12247.189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676471 PEPMASS=194.045822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676471 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676471 SCANS=492 54.48201370239258 7006.884765625 54.48545837402344 11006.8662109375 54.48777770996094 6947.53955078125 54.493839263916016 13851.5927734375 54.49711608886719 27777.953125 54.49940490722656 17525.984375 54.504817962646484 20001.7578125 54.507240295410156 5229.92578125 54.50912857055664 18990.634765625 54.51115417480469 19093.890625 54.515682220458984 13435.216796875 54.51886749267578 27433.046875 54.525577545166016 14317.7138671875 54.528541564941406 13663.48828125 54.53133010864258 11238.76171875 54.53411102294922 12948.1279296875 54.53932189941406 10120.857421875 54.54357147216797 25714.54296875 54.5490837097168 10095.4970703125 54.555419921875 19281.326171875 54.56038284301758 8229.689453125 54.56507110595703 9889.1298828125 54.56745529174805 8482.9296875 54.57649230957031 12927.6826171875 54.57954788208008 9460.2080078125 54.58572769165039 6608.7880859375 54.58829879760742 14326.556640625 54.59156036376953 7977.1953125 54.597713470458984 5905.267578125 54.59992218017578 8583.21484375 54.60323715209961 4241.759765625 54.6044807434082 3583.822998046875 54.60948181152344 6568.77734375 54.61132049560547 6714.51708984375 54.61680603027344 4768.861328125 54.62739562988281 4157.76708984375 54.63560485839844 4529.43994140625 66.0732192993164 4121.36962890625 69.97820281982422 3621.665771484375 69.98799896240234 5147.70654296875 69.99016571044922 4729.72119140625 69.99560546875 12320.3818359375 70.00430297851562 9940.125 70.00689697265625 7637.7578125 70.009521484375 9220.259765625 70.01295471191406 18532.9140625 70.01632690429688 10674.07421875 70.02045440673828 13858.267578125 70.02677154541016 11260.64453125 70.0320053100586 4013.59814453125 70.0341796875 6354.45263671875 70.03945922851562 8717.9501953125 70.04285430908203 4216.25927734375 70.046630859375 8381.587890625 70.05140686035156 7943.34130859375 70.0555191040039 5479.8017578125 70.06008911132812 11298.0205078125 70.0708999633789 6114.45703125 70.07759094238281 10752.072265625 70.0877914428711 11006.0146484375 70.09506225585938 6181.927734375 70.09811401367188 4296.56103515625 70.1006088256836 3648.307373046875 70.10540008544922 6702.47265625 70.1149673461914 5737.1376953125 70.12477111816406 4761.34326171875 71.43971252441406 3618.55322265625 72.9171142578125 7886.6201171875 72.91879272460938 5507.8515625 72.9203872680664 4477.3916015625 72.93036651611328 9502.40234375 72.9339599609375 10240.7197265625 72.93546295166016 5151.6865234375 72.94161987304688 10385.36328125 72.94721221923828 10153.5859375 72.9487075805664 5485.36572265625 72.95091247558594 12435.65625 72.95263671875 7711.75732421875 72.95465087890625 11572.759765625 72.95648193359375 10787.3935546875 72.95829772949219 10905.814453125 72.962158203125 12655.669921875 72.96405792236328 13555.8583984375 72.96589660644531 14507.0478515625 72.96786499023438 16170.71875 72.96956634521484 13551.1044921875 72.97166442871094 21660.353515625 72.97331237792969 16267.421875 72.97538757324219 23144.7265625 72.97724914550781 25176.197265625 72.97904205322266 23856.716796875 72.98111724853516 35634.9765625 72.98253631591797 23681.34765625 72.98483276367188 38624.2890625 72.98657989501953 32012.16796875 72.99340057373047 5445575.5 72.99765014648438 38378.30859375 72.99996948242188 30502.1015625 73.00155639648438 31047.62890625 73.00372314453125 43369.86328125 73.00525665283203 25307.90625 73.00739288330078 26437.294921875 73.0093002319336 26233.33984375 73.01092529296875 17437.650390625 73.01317596435547 26866.048828125 73.01453399658203 14299.943359375 73.01692199707031 20439.4453125 73.01851654052734 14023.8916015625 73.0206527709961 16331.830078125 73.02235412597656 11225.6005859375 73.0242691040039 10359.115234375 73.02632904052734 15535.498046875 73.0280990600586 11166.3857421875 73.02991485595703 8927.4384765625 73.0377197265625 12982.765625 73.99671936035156 6194.451171875 84.25016021728516 4215.08935546875 85.30811309814453 4620.35546875 85.31377410888672 15794.7158203125 85.32642364501953 5505.98974609375 86.31542205810547 3758.64111328125 93.18047332763672 9250.04296875 93.18516540527344 6995.396484375 93.19501495361328 3721.266357421875 93.197998046875 4803.46044921875 93.20610046386719 11201.466796875 93.21170043945312 13826.6611328125 93.22174072265625 7086.4462890625 93.228515625 7421.3984375 93.25757598876953 10403.16796875 93.26564025878906 7761.20166015625 93.2735366821289 5889.82080078125 93.28462982177734 6948.77587890625 93.28987884521484 5186.05810546875 93.30506134033203 5223.27197265625 93.33229064941406 4876.5380859375 93.34280395507812 4630.64697265625 93.34761810302734 5203.94580078125 93.36884307861328 5607.861328125 96.05896759033203 4456.76025390625 123.48452758789062 4026.800537109375 126.31925964355469 4326.525390625 130.1548614501953 5209.8916015625 130.16943359375 6174.107421875 130.17665100097656 9303.880859375 130.18618774414062 5547.14892578125 130.19749450683594 7863.6279296875 130.2215118408203 8522.787109375 130.25363159179688 9994.91796875 130.30059814453125 7112.861328125 130.34425354003906 5460.37060546875 131.8580322265625 4293.326171875 135.4542999267578 5184.4521484375 139.8015899658203 4238.6982421875 159.26646423339844 4133.62060546875 167.1248321533203 4879.197265625 176.0354766845703 191607.578125 179.3634490966797 5065.7001953125 190.7169647216797 4451.03857421875 192.16412353515625 4686.0380859375 192.18821716308594 6208.6337890625 194.0463104248047 30490.171875 194.3834991455078 5211.14306640625 194.4363250732422 11650.1689453125 194.45706176757812 11450.927734375 194.48519897460938 7706.15771484375 194.5362091064453 8911.6259765625 194.5568084716797 6919.88671875 194.57028198242188 5201.53173828125 194.61288452148438 6260.17431640625 194.64341735839844 5911.259765625 194.664306640625 7224.22216796875 194.67486572265625 7087.11279296875 194.7500762939453 6002.22802734375 194.83042907714844 4066.832275390625 195.04934692382812 26600.755859375 199.28607177734375 6821.84619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676472 PEPMASS=389.099457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676472 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676472 SCANS=515 98.52896118164062 4261.39208984375 106.78805541992188 3596.39404296875 120.04462432861328 5740.59375 130.14010620117188 4394.328125 130.17532348632812 8126.29345703125 130.19036865234375 7805.6142578125 130.1999053955078 5766.65869140625 130.21807861328125 8538.03515625 130.24606323242188 8852.453125 130.2635955810547 5650.38330078125 130.29217529296875 5564.8525390625 130.31300354003906 4183.52587890625 130.35348510742188 4201.8330078125 132.04489135742188 4979.43212890625 132.1461181640625 4304.51318359375 142.024658203125 4603.46484375 167.12059020996094 5571.65234375 173.50765991210938 4175.68115234375 176.03524780273438 65183.1015625 183.01388549804688 3716.295654296875 187.5536346435547 3600.009521484375 188.20486450195312 4154.11767578125 192.25332641601562 7359.853515625 194.00912475585938 23292.369140625 194.01551818847656 11294.2958984375 194.04580688476562 2691889.25 194.0740509033203 13870.9423828125 194.08203125 13990.5078125 194.0905303955078 18846.259765625 194.09829711914062 12853.3759765625 194.23011779785156 7702.2607421875 194.4277801513672 6661.310546875 194.44200134277344 10952.0185546875 194.4594268798828 9914.4482421875 194.4849395751953 3513.250244140625 194.4918975830078 6238.9267578125 194.51611328125 10314.314453125 194.541259765625 9618.6044921875 194.57049560546875 4915.4912109375 194.60816955566406 7491.43896484375 194.61338806152344 7562.4853515625 194.63868713378906 5370.4775390625 194.65121459960938 4120.41845703125 194.6842803955078 8414.6298828125 194.69544982910156 9204.7255859375 194.73004150390625 8704.634765625 194.80653381347656 5664.6142578125 195.00119018554688 4088.802978515625 195.04917907714844 36150.96484375 198.20652770996094 3800.4912109375 199.28790283203125 6321.78076171875 200.1237335205078 9213.466796875 214.2089080810547 5707.58544921875 261.1280212402344 5839.53466796875 268.0466613769531 62890.1015625 271.1065368652344 12350.0654296875 279.82373046875 5009.85009765625 280.5204772949219 3611.76708984375 283.8626403808594 19340.54296875 304.8313293457031 4413.2890625 321.5885009765625 5531.2861328125 321.6491394042969 5707.95703125 321.75555419921875 4823.7939453125 341.063720703125 8400.5751953125 341.2247619628906 25147.666015625 341.322265625 5427.48681640625 354.097900390625 12449.6748046875 369.1540832519531 4395.55322265625 397.623779296875 4500.56591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676473 PEPMASS=411.081238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676473 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676473 SCANS=627 105.64213562011719 4097.2470703125 114.76642608642578 4008.837646484375 127.33587646484375 3531.62060546875 130.06564331054688 4619.16357421875 130.0967559814453 8810.2041015625 130.10781860351562 10638.6513671875 130.12664794921875 7296.642578125 130.13827514648438 5433.32958984375 130.1617431640625 5281.08544921875 130.17205810546875 5766.32421875 130.1966552734375 6195.09521484375 130.2127227783203 4381.33203125 130.24124145507812 6942.091796875 130.285888671875 4554.95068359375 131.189208984375 5031.3916015625 147.43382263183594 4621.07080078125 148.64852905273438 4407.11474609375 150.9759063720703 4992.06591796875 157.371826171875 3513.228271484375 164.87559509277344 3943.165771484375 168.97552490234375 112380.2421875 174.92564392089844 4374.9306640625 177.44500732421875 4588.0517578125 191.10028076171875 14717.3369140625 191.11834716796875 15625.2685546875 191.13613891601562 12168.453125 191.15122985839844 4429.09130859375 194.31849670410156 7662.63623046875 194.34097290039062 8090.1181640625 194.37176513671875 7914.30908203125 194.3982391357422 5401.822265625 194.41098022460938 8547.9716796875 194.45437622070312 7839.974609375 194.50344848632812 10974.71875 194.58242797851562 7286.0263671875 194.66400146484375 4667.6103515625 194.68673706054688 5868.47607421875 195.02149963378906 3873.200927734375 195.1951904296875 4194.85107421875 199.2879638671875 7356.54736328125 200.1243438720703 8183.900390625 219.71768188476562 4270.74169921875 234.84036254882812 3712.986083984375 261.1357421875 7728.9921875 271.0934143066406 10308.396484375 273.61224365234375 5246.7939453125 282.8644104003906 3823.2900390625 283.862548828125 16917.1171875 290.0282287597656 132760.40625 302.1234436035156 3784.62548828125 309.3037414550781 4376.568359375 321.4038391113281 6550.60302734375 321.47601318359375 3711.81298828125 321.5563659667969 10359.865234375 340.907958984375 4035.704345703125 340.9804382324219 5031.7314453125 341.0806579589844 9852.5986328125 341.17413330078125 7798.67919921875 341.2866516113281 29787.84765625 354.0859069824219 9656.9228515625 401.15911865234375 4230.939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676474 PEPMASS=194.046051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676474 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676474 SCANS=486 54.50312042236328 18051.29296875 54.50672912597656 14503.2314453125 54.50913619995117 10968.447265625 54.51215362548828 22397.658203125 54.51487350463867 38253.34765625 54.51833724975586 41049.0703125 54.523738861083984 42386.6484375 54.525997161865234 29938.953125 54.52808380126953 20945.919921875 54.53078842163086 26368.01953125 54.53606033325195 50136.59765625 54.53828048706055 21573.65234375 54.54150390625 31117.099609375 54.5487060546875 41989.3515625 54.551612854003906 28480.2578125 54.554588317871094 21733.44140625 54.560569763183594 20494.59765625 54.565391540527344 17084.162109375 54.569602966308594 10197.3994140625 54.57163619995117 16356.125 54.57516098022461 28181.669921875 54.58332443237305 15061.6396484375 54.586734771728516 34981.3046875 54.59012222290039 14602.8955078125 54.5948600769043 15000.390625 54.59827423095703 25434.201171875 54.60606384277344 9517.4228515625 54.610450744628906 21089.423828125 54.613739013671875 13091.9599609375 54.62188720703125 11863.615234375 65.463623046875 6924.6748046875 65.62543487548828 11808.287109375 69.83731079101562 7145.228515625 70.01255798339844 7142.36376953125 70.01554107666016 20083.1875 70.01997375488281 19289.26953125 70.02542114257812 18638.3984375 70.03133392333984 27885.171875 70.03556823730469 15613.4990234375 70.0400390625 19271.380859375 70.04200744628906 20617.046875 70.0459213256836 25679.388671875 70.05400848388672 18676.728515625 70.06488037109375 24919.103515625 70.06999206542969 17973.548828125 70.0811538696289 15036.140625 70.08679962158203 15933.978515625 70.09577178955078 7154.68359375 70.09894561767578 12619.9072265625 70.10350799560547 18894.345703125 70.11708068847656 11071.0078125 70.12037658691406 17884.44921875 70.1334457397461 9997.3388671875 70.13787078857422 13829.9306640625 70.96566772460938 13115.0703125 72.93023681640625 15790.13671875 72.93175506591797 8343.3828125 72.93968200683594 16424.955078125 72.94132995605469 12874.06640625 72.95097351074219 17116.62890625 72.95272064208984 18988.537109375 72.95462036132812 23003.0546875 72.95645904541016 19742.6875 72.95833587646484 17272.85546875 72.96034240722656 21664.501953125 72.96211242675781 25293.9609375 72.96401977539062 23636.17578125 72.9659423828125 27878.99609375 72.96771240234375 25506.712890625 72.96981811523438 41519.5859375 72.97109985351562 23787.384765625 72.97359466552734 47845.38671875 72.97517395019531 32383.642578125 72.97724151611328 42214.53125 72.97905731201172 43228.8203125 72.9810791015625 63970.23828125 72.98284149169922 55033.66015625 72.98472595214844 56782.14453125 72.98662567138672 64239.515625 72.993408203125 10060397.0 72.9997329711914 44216.2421875 73.0018081665039 80514.7578125 73.0035629272461 61486.77734375 73.00531768798828 44665.37109375 73.0074691772461 61687.12890625 73.00911712646484 39844.84375 73.0112533569336 49297.64453125 73.01274108886719 29340.80859375 73.0150146484375 38652.9375 73.0166244506836 24929.35546875 73.01876068115234 30960.626953125 73.02053833007812 28206.60546875 73.02249145507812 27235.49609375 73.02430725097656 22502.466796875 73.02623748779297 22019.810546875 73.02808380126953 19813.251953125 73.03009033203125 21173.962890625 73.03158569335938 11412.7724609375 73.03387451171875 28064.408203125 73.03553009033203 15418.4560546875 73.03742218017578 12063.7216796875 73.04142761230469 17864.138671875 73.0431900024414 13164.4208984375 73.04496002197266 11583.173828125 73.04894256591797 12445.5234375 73.05044555664062 8035.69091796875 73.06980895996094 11798.1689453125 73.07113647460938 7449.0947265625 73.99651336669922 19727.275390625 76.78242492675781 6741.82275390625 84.28123474121094 8059.89306640625 85.28587341308594 7320.06201171875 85.30000305175781 12874.3330078125 85.30571746826172 19643.013671875 93.21925354003906 11118.037109375 93.23046875 14676.8349609375 93.23703002929688 12574.609375 93.24556732177734 20885.8828125 93.25674438476562 17522.859375 93.266357421875 9683.6669921875 93.2767105102539 9648.98828125 93.28231811523438 16318.119140625 93.31507873535156 10120.1201171875 93.32054138183594 8770.4482421875 93.33529663085938 12277.5234375 93.34078979492188 9000.8486328125 93.3609848022461 13047.98828125 93.3678207397461 9368.3779296875 93.38749694824219 10096.060546875 93.39302825927734 6806.49169921875 106.894287109375 6443.9873046875 106.900390625 7298.400390625 130.2244873046875 23637.994140625 130.244873046875 19656.62890625 130.27110290527344 9161.7509765625 130.28375244140625 10885.5966796875 130.29959106445312 8761.0146484375 130.30844116210938 8128.6630859375 130.31991577148438 10793.47265625 176.03546142578125 354419.375 191.32861328125 7075.85498046875 194.0461883544922 50416.125 194.5150909423828 15026.6201171875 194.53158569335938 16979.126953125 194.5592041015625 11482.443359375 194.5901641845703 16956.796875 194.65977478027344 15887.3984375 194.68746948242188 20486.8359375 194.7107696533203 11168.576171875 194.7378692626953 11141.873046875 194.76605224609375 14698.990234375 194.78977966308594 10420.03515625 195.04945373535156 55914.390625 197.06764221191406 6069.263671875 199.28004455566406 10390.244140625 200.1161651611328 19310.634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676475 PEPMASS=389.099518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676475 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676475 SCANS=504 101.03166198730469 4075.68798828125 105.49913024902344 4331.56982421875 107.14583587646484 4340.86962890625 120.04450988769531 4522.3291015625 122.9219970703125 3752.432373046875 130.2523651123047 9251.6513671875 130.28097534179688 7673.2216796875 130.29371643066406 7629.58154296875 130.3062744140625 4793.326171875 130.3199462890625 11224.7919921875 130.33677673339844 5125.48388671875 130.3655242919922 5362.91357421875 130.39395141601562 5964.66015625 130.45449829101562 3866.4658203125 131.80935668945312 4035.714111328125 132.04673767089844 6481.43701171875 139.26393127441406 3685.878173828125 151.9439239501953 3802.96435546875 152.1735382080078 3597.4970703125 154.25845336914062 4464.40869140625 162.43045043945312 3942.849609375 167.11997985839844 4067.212646484375 174.22470092773438 3623.098876953125 176.0353546142578 68020.09375 192.2485809326172 9389.474609375 193.9761962890625 15186.0302734375 193.9838104248047 12217.9306640625 194.04571533203125 2732388.25 194.06649780273438 14372.89453125 194.07362365722656 15695.4384765625 194.090576171875 19711.5390625 194.09832763671875 13509.640625 194.54196166992188 5654.28955078125 194.5654296875 11253.5810546875 194.5875701904297 8359.693359375 194.63180541992188 15568.427734375 194.6488494873047 4775.615234375 194.66078186035156 6822.62060546875 194.67538452148438 8692.65625 194.68740844726562 5249.93896484375 194.7049102783203 4879.47607421875 194.7189178466797 5102.18115234375 194.73687744140625 8921.8994140625 194.76150512695312 6287.873046875 194.79135131835938 5850.4033203125 194.808837890625 4633.85791015625 194.8689727783203 5720.66064453125 194.89096069335938 5353.205078125 195.04922485351562 35607.40625 199.28550720214844 7090.810546875 200.1145782470703 9502.15625 200.17515563964844 3709.289306640625 206.32603454589844 5244.09033203125 250.73143005371094 5231.48828125 259.1940002441406 4618.4072265625 261.1307373046875 7638.1201171875 268.04571533203125 64715.5625 269.77728271484375 3957.202880859375 271.0975646972656 8281.955078125 279.1209716796875 4662.0859375 283.8624572753906 17009.4375 288.79364013671875 4269.2841796875 321.62152099609375 5057.365234375 321.67279052734375 5487.3701171875 321.7225036621094 4383.701171875 321.7814636230469 4615.75634765625 321.8395080566406 4155.72314453125 341.070068359375 5900.2998046875 341.13018798828125 8037.74267578125 341.1781005859375 25865.4140625 341.2798767089844 6429.70263671875 354.0837707519531 12602.1337890625 384.5089416503906 5758.2470703125 394.66455078125 3902.1689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676476 PEPMASS=411.081085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(=O)NC(C(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=450272.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676476 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676476 SCANS=529 103.5284652709961 4430.48193359375 121.58026885986328 4181.02880859375 130.17611694335938 5609.35595703125 130.18431091308594 7898.572265625 130.19639587402344 7265.35791015625 130.20693969726562 6968.52490234375 130.22093200683594 9530.126953125 130.25143432617188 6293.0625 130.26382446289062 6361.09033203125 130.2831573486328 5632.748046875 130.31082153320312 5849.5673828125 130.32064819335938 6353.25927734375 130.3643798828125 3930.369140625 130.4094696044922 3526.880859375 131.17799377441406 5274.12890625 168.97557067871094 170889.421875 172.71588134765625 3610.52880859375 185.98060607910156 4021.216064453125 191.10369873046875 9480.2080078125 191.12098693847656 8994.3837890625 194.4459991455078 5635.58837890625 194.4685821533203 7318.58837890625 194.48428344726562 8392.73828125 194.52093505859375 11941.40234375 194.5636749267578 8390.54296875 194.62579345703125 8548.0048828125 194.71218872070312 5515.529296875 194.79393005371094 4339.97216796875 199.23794555664062 4348.7841796875 199.2849578857422 8823.341796875 200.11538696289062 9347.7138671875 206.3280487060547 6876.35009765625 211.19618225097656 3788.079833984375 231.45980834960938 4703.84326171875 250.57374572753906 4065.589599609375 261.1341857910156 8580.03515625 262.1429443359375 4033.989501953125 271.0695495605469 11260.876953125 273.606201171875 4621.7802734375 278.7471923828125 5663.55615234375 279.563232421875 4288.48779296875 283.862060546875 18204.83203125 290.0279846191406 186766.40625 321.6104736328125 4606.11767578125 321.6471252441406 5412.279296875 341.0706787109375 6543.92822265625 341.1955871582031 16851.7421875 341.23358154296875 17666.755859375 354.04595947265625 11562.044921875 354.07684326171875 3823.108154296875 371.208984375 5107.12353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676477 PEPMASS=121.029762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676477 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676477 SCANS=989 52.19348907470703 4245.76611328125 54.7860221862793 5271.01318359375 54.7889289855957 10931.896484375 54.79201889038086 9264.216796875 54.797691345214844 13939.78125 54.8006477355957 16152.4501953125 54.80354309082031 16339.2724609375 54.807228088378906 6957.35205078125 54.81065368652344 30569.45703125 54.81509780883789 13513.6298828125 54.817955017089844 13069.69921875 54.819793701171875 10731.9501953125 54.82266616821289 27836.375 54.82529067993164 28170.900390625 54.82878875732422 10588.0654296875 54.83130645751953 18927.15625 54.83610916137695 12787.896484375 54.83958435058594 7714.39794921875 54.843013763427734 13081.6103515625 54.848777770996094 18699.525390625 54.854888916015625 7118.693359375 54.8609504699707 14980.8310546875 54.86345672607422 14240.2314453125 54.866416931152344 11682.0185546875 54.86893844604492 8923.4267578125 54.873191833496094 9033.46484375 54.875404357910156 13301.814453125 54.87825393676758 12276.1552734375 54.88083267211914 7162.4560546875 54.887027740478516 11238.755859375 54.890174865722656 10556.1337890625 54.89223861694336 6372.86083984375 54.89900588989258 8680.875 54.901832580566406 6555.2802734375 56.10145568847656 3695.912353515625 57.82622528076172 4144.4658203125 61.102638244628906 3479.620849609375 63.34592819213867 4182.73046875 64.02835845947266 3884.569091796875 70.37776947021484 5159.1494140625 70.38278198242188 7566.08544921875 70.38687896728516 11316.056640625 70.39225769042969 4760.51416015625 70.39826202392578 15576.86328125 70.40335845947266 11403.966796875 70.40943145751953 7686.28076171875 70.41481018066406 20051.166015625 70.42296600341797 12144.9462890625 70.42729187011719 10369.4912109375 70.43504333496094 11187.115234375 70.44430541992188 5442.6728515625 70.45313262939453 10342.931640625 70.45729064941406 14229.4091796875 70.47444152832031 12942.318359375 70.4914779663086 8959.9296875 70.4954605102539 5065.28515625 70.50849914550781 6976.5419921875 70.51261901855469 5140.38916015625 70.54257202148438 4926.33984375 72.5543441772461 3913.221435546875 77.03999328613281 260961.859375 82.34371185302734 3659.163330078125 84.88823699951172 4097.87255859375 85.28633880615234 6566.57470703125 85.29105377197266 5663.28515625 85.29827880859375 10176.7255859375 85.3055191040039 6482.58837890625 88.4906997680664 4568.396484375 88.69532775878906 4054.565673828125 93.70194244384766 5070.3583984375 93.70977020263672 3900.8916015625 93.71928405761719 7797.27001953125 93.72688293457031 9082.9052734375 93.73570251464844 11427.185546875 93.74452209472656 9704.6474609375 93.75043487548828 5293.45703125 93.7565689086914 10194.9990234375 93.76306915283203 5985.65380859375 93.76838684082031 4154.4658203125 93.77647399902344 6467.3837890625 93.78399658203125 4592.5068359375 93.79706573486328 6074.2392578125 93.8093032836914 12534.138671875 93.83551025390625 9036.49609375 93.86212921142578 7258.39990234375 95.32451629638672 3689.263671875 104.97573852539062 3576.392578125 130.89642333984375 7689.5966796875 130.91326904296875 6215.85009765625 130.92921447753906 6981.79052734375 130.93682861328125 8741.6005859375 130.9558563232422 6448.70556640625 130.9691619873047 4398.8974609375 130.98834228515625 10904.3359375 131.03330993652344 8752.6279296875 131.06556701660156 5060.35546875 131.07608032226562 6851.533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676478 PEPMASS=121.029785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676478 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676478 SCANS=1343 54.83828353881836 10563.6572265625 54.841243743896484 4767.5595703125 54.84721374511719 12135.994140625 54.850120544433594 19849.052734375 54.8521842956543 10289.5615234375 54.855613708496094 16097.5517578125 54.86203384399414 26160.205078125 54.86745834350586 23800.244140625 54.8695182800293 12655.2578125 54.872737884521484 12708.85546875 54.87372970581055 12382.7353515625 54.8765869140625 33547.88671875 54.88344955444336 12310.830078125 54.88710403442383 4698.17919921875 54.89038848876953 11718.94921875 54.893306732177734 7661.79931640625 54.89566421508789 14061.1845703125 54.900413513183594 14002.1279296875 54.9020881652832 11411.9130859375 54.911338806152344 16175.7880859375 54.91725158691406 6292.880859375 54.91999053955078 4595.86962890625 54.92288589477539 17320.744140625 54.92811584472656 5488.60009765625 54.931365966796875 4990.9443359375 54.934688568115234 14182.5927734375 54.94347381591797 3863.4248046875 54.94648742675781 10072.5859375 54.95513916015625 5561.72119140625 54.9582405090332 7874.8544921875 66.18466186523438 4575.19580078125 70.44634246826172 11072.2451171875 70.45086669921875 5831.3984375 70.45463562011719 8073.76318359375 70.45816040039062 4355.87890625 70.46373748779297 19305.171875 70.47132873535156 13850.6650390625 70.4740219116211 7785.14013671875 70.47998046875 11568.419921875 70.48470306396484 15841.83203125 70.491455078125 6524.1796875 70.49497985839844 8517.3173828125 70.50486755371094 8464.0302734375 70.5086669921875 5623.27685546875 70.52014923095703 9325.4619140625 70.53511047363281 10354.7958984375 70.53812408447266 7806.44873046875 70.5475845336914 5498.59228515625 70.5519790649414 8573.81640625 70.55663299560547 5734.09423828125 76.69482421875 3337.010498046875 81.57022857666016 3186.40087890625 85.30622100830078 15942.3037109375 93.78045654296875 4757.611328125 93.78816986083984 5772.64599609375 93.79307556152344 4951.79736328125 93.80679321289062 9688.1875 93.81695556640625 8227.0126953125 93.82197570800781 8057.5771484375 93.831298828125 11969.44921875 93.8424301147461 7444.111328125 93.84827423095703 8294.1884765625 93.85388946533203 5507.435546875 93.86264038085938 5298.63671875 93.8695297241211 7841.998046875 93.89030456542969 5531.0625 93.89495849609375 7554.076171875 93.9155502319336 5417.0078125 93.92332458496094 6641.89697265625 93.9349365234375 4554.994140625 93.94752502441406 6239.58935546875 131.01744079589844 3844.1796875 131.02389526367188 4868.66357421875 131.02980041503906 5712.40087890625 131.04856872558594 7744.1953125 131.0667266845703 7836.54833984375 131.07745361328125 6832.93505859375 131.09100341796875 3645.1748046875 131.11215209960938 8911.0224609375 131.15234375 6110.208984375 131.19467163085938 4048.47021484375 131.2003936767578 3825.4169921875 131.35227966308594 3908.185302734375 132.06976318359375 4035.349609375 161.79998779296875 4033.51708984375 190.93263244628906 3897.53369140625 192.47349548339844 7089.0771484375 195.72183227539062 9606.4140625 195.7568817138672 10493.36328125 195.78302001953125 6014.7548828125 195.80294799804688 11219.2939453125 195.8700714111328 6149.8154296875 195.88775634765625 5420.1103515625 195.9400634765625 7712.4794921875 195.94979858398438 7777.44287109375 199.13082885742188 6457.2529296875 199.9404754638672 10851.25390625 201.5304718017578 3899.63330078125 206.3033447265625 5818.33056640625 227.11080932617188 3863.52099609375 246.6988983154297 3820.123291015625 248.2278594970703 4721.86376953125 261.0997619628906 7688.916015625 263.9245300292969 4469.2919921875 268.83734130859375 4275.861328125 271.42059326171875 10761.078125 278.5277404785156 4175.49169921875 283.86260986328125 17150.10546875 323.4837646484375 5494.52294921875 323.5122375488281 3459.22802734375 325.35003662109375 3861.489990234375 341.02789306640625 10456.263671875 341.2267150878906 28419.296875 354.50848388671875 10469.4130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676479 PEPMASS=121.029778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676479 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676479 SCANS=682 54.85014343261719 6297.859375 54.85301971435547 8890.0107421875 54.855934143066406 9040.5078125 54.861900329589844 13386.466796875 54.86524200439453 20697.041015625 54.86742401123047 23007.052734375 54.87317657470703 16287.263671875 54.87928771972656 21223.361328125 54.8817253112793 11814.8359375 54.88495635986328 19949.634765625 54.88798522949219 21237.58984375 54.89154052734375 13988.6328125 54.894588470458984 10103.6044921875 54.897586822509766 17427.53515625 54.899192810058594 23772.541015625 54.90343475341797 20969.5234375 54.90644454956055 11401.59765625 54.908809661865234 12700.765625 54.91624069213867 19096.376953125 54.92033767700195 10940.09375 54.92354965209961 9731.3349609375 54.92935562133789 11616.9990234375 54.930885314941406 10888.8857421875 54.935821533203125 6522.18798828125 54.93865966796875 6539.45166015625 54.94231033325195 13312.2353515625 54.945037841796875 8963.8544921875 54.95100784301758 6005.080078125 54.95384216308594 11936.880859375 54.95680618286133 8946.5078125 54.9659538269043 8242.3271484375 54.96866226196289 6467.1494140625 54.977806091308594 7699.7490234375 57.38640213012695 3835.340087890625 63.551822662353516 4512.45703125 65.30997467041016 3796.433837890625 68.20169830322266 3933.522216796875 70.46429443359375 7385.55517578125 70.4687728881836 13119.0556640625 70.47216796875 9436.021484375 70.47725677490234 8962.71875 70.48056030273438 10760.48046875 70.4894027709961 15592.2001953125 70.49486541748047 7012.63671875 70.49824523925781 8582.1630859375 70.50303649902344 9034.2705078125 70.50774383544922 13284.369140625 70.51119232177734 7766.142578125 70.51629638671875 11856.5234375 70.5217056274414 15494.1123046875 70.5284652709961 11978.919921875 70.53589630126953 4129.373046875 70.53836059570312 3891.964111328125 70.54016876220703 4694.30224609375 70.54544830322266 7985.359375 70.5498046875 8714.140625 70.5555648803711 4888.55615234375 70.56078338623047 10516.482421875 70.568359375 6321.62255859375 70.57349395751953 5340.58056640625 70.57806396484375 8979.2861328125 70.58423614501953 5566.87109375 70.59024810791016 4991.01513671875 70.59530639648438 7761.9658203125 70.6301498413086 4187.21142578125 84.86876678466797 4943.9521484375 85.27690124511719 3998.14501953125 85.28877258300781 11096.072265625 93.80953216552734 4827.46923828125 93.81494903564453 6896.921875 93.82225036621094 5816.65234375 93.8277587890625 8493.353515625 93.83386993408203 7958.85205078125 93.84274291992188 10297.4697265625 93.85525512695312 7589.45654296875 93.86129760742188 6588.30029296875 93.86886596679688 13639.6015625 93.88479614257812 12102.0966796875 93.89060974121094 8434.24609375 93.90137481689453 9828.734375 93.93132781982422 6374.51904296875 93.93643188476562 5288.318359375 93.94464111328125 6306.90576171875 93.95829010009766 8210.4091796875 93.96356201171875 4184.8603515625 93.9769287109375 5067.2900390625 93.98448181152344 4137.4140625 102.4525146484375 3899.28515625 129.9580078125 4166.779296875 131.03468322753906 5400.46240234375 131.04615783691406 4988.89453125 131.05722045898438 4817.99755859375 131.0670166015625 7874.81787109375 131.0908660888672 7282.10400390625 131.12876892089844 11339.5517578125 131.16246032714844 6544.38671875 131.2067413330078 12397.451171875 137.00811767578125 4295.6240234375 137.51939392089844 4171.66943359375 138.08624267578125 4752.958984375 160.60191345214844 3971.142333984375 165.41064453125 3914.285400390625 168.04763793945312 4739.837890625 174.8621368408203 4215.19775390625 192.26541137695312 7675.43310546875 194.8245086669922 4322.5849609375 195.74911499023438 8861.6728515625 195.7750244140625 5080.013671875 195.7958526611328 6885.98291015625 195.82684326171875 7532.0859375 195.85421752929688 8307.3212890625 195.88438415527344 9065.916015625 195.92787170410156 7541.62548828125 195.95123291015625 7863.82080078125 196.0083770751953 5773.95068359375 196.0284423828125 6521.423828125 196.0885772705078 4826.29931640625 196.1084747314453 6665.78662109375 196.1905975341797 4466.814453125 199.1349334716797 6352.5263671875 199.9510498046875 8773.5546875 206.27976989746094 3918.69384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676480 PEPMASS=121.029747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676480 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676480 SCANS=959 53.57318878173828 4706.109375 54.77716064453125 7809.05517578125 54.77953338623047 8478.759765625 54.78235626220703 8345.923828125 54.78559875488281 7183.96630859375 54.78933334350586 21589.23828125 54.791080474853516 21299.947265625 54.79433822631836 12278.2880859375 54.79711151123047 10334.791015625 54.801605224609375 24669.064453125 54.803897857666016 17917.07421875 54.806556701660156 7236.7705078125 54.80945587158203 25198.341796875 54.811824798583984 7504.16552734375 54.81600570678711 23613.94921875 54.81904220581055 11898.716796875 54.823219299316406 8777.390625 54.82609939575195 8863.4580078125 54.8289680480957 15114.2705078125 54.83224105834961 18441.314453125 54.83702850341797 8788.802734375 54.84048080444336 6277.97705078125 54.84453201293945 15030.099609375 54.847110748291016 9060.771484375 54.84922790527344 11853.9990234375 54.85350799560547 7863.8974609375 54.8570556640625 15155.0634765625 54.8604621887207 10747.4873046875 54.86531066894531 7545.31640625 54.869136810302734 14715.6298828125 54.87222671508789 8814.017578125 54.873905181884766 4552.35009765625 54.87763595581055 5354.48779296875 54.88087463378906 11358.8828125 54.883705139160156 8350.6787109375 54.8889045715332 5474.869140625 54.89292907714844 6303.29736328125 54.89545822143555 4783.9404296875 54.90171813964844 5126.9482421875 54.90528869628906 5092.57275390625 58.95918655395508 4618.1689453125 70.37062072753906 11330.44140625 70.3748779296875 11068.75 70.38079071044922 4143.49462890625 70.38681030273438 18960.056640625 70.39210510253906 12325.509765625 70.39946746826172 12386.5166015625 70.40314483642578 11686.0576171875 70.40692138671875 9587.1533203125 70.41766357421875 6632.65625 70.42540740966797 14517.072265625 70.42971801757812 9704.4833984375 70.43488311767578 9002.98046875 70.44032287597656 6505.5234375 70.44247436523438 5119.6240234375 70.4487075805664 5093.86328125 70.45159149169922 7536.06103515625 70.45709991455078 8831.91796875 70.46188354492188 6722.1796875 70.4678955078125 9081.9833984375 70.47419738769531 6096.7470703125 70.47891235351562 8141.33642578125 70.48528289794922 6231.1025390625 70.49677276611328 5578.5458984375 70.5026626586914 3754.70947265625 77.03998565673828 310450.53125 82.16138458251953 4029.8984375 82.96607971191406 3887.482666015625 84.9566879272461 4159.7880859375 85.27639770507812 4904.1123046875 85.28436279296875 14961.8798828125 90.99231719970703 4022.503173828125 93.03445434570312 5469.66357421875 93.43529510498047 4851.412109375 93.67927551269531 7674.80126953125 93.6853256225586 7360.146484375 93.70559692382812 7832.44873046875 93.71165466308594 14634.0146484375 93.7231674194336 13344.857421875 93.73974609375 4930.50146484375 93.75240325927734 4530.9140625 93.76318359375 8816.83203125 93.7770767211914 7449.97412109375 93.78495788574219 6160.1630859375 93.79109954833984 5553.837890625 93.8110580444336 9903.7255859375 93.81848907470703 7287.400390625 93.83037567138672 5195.12109375 93.83781433105469 5692.64013671875 93.84416961669922 4259.8876953125 93.86425018310547 6061.23486328125 102.14346313476562 3830.591552734375 111.29922485351562 3690.73388671875 121.02960205078125 20649.59765625 130.8321990966797 5927.8408203125 130.8767852783203 9939.7763671875 130.8960723876953 7562.7958984375 130.9393310546875 8113.41748046875 130.961669921875 7856.54296875 130.97145080566406 3838.94287109375 130.98855590820312 7536.25927734375 131.0320587158203 4511.9560546875 131.08290100097656 3728.974853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676481 PEPMASS=121.029846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676481 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676481 SCANS=966 54.837520599365234 7805.2763671875 54.84037399291992 8511.18359375 54.845802307128906 6419.1337890625 54.84918975830078 16464.666015625 54.85410690307617 21477.97265625 54.8568229675293 14395.9873046875 54.85957717895508 21805.33203125 54.86158752441406 13457.2998046875 54.8656120300293 30070.513671875 54.86857986450195 15708.58984375 54.87183380126953 17375.0390625 54.87723159790039 24939.6953125 54.88082504272461 14541.8857421875 54.883052825927734 21137.642578125 54.88664245605469 8216.4833984375 54.889747619628906 11027.9599609375 54.895721435546875 14151.099609375 54.900150299072266 9436.033203125 54.902313232421875 9851.580078125 54.90632629394531 8029.55908203125 54.91128921508789 12459.9892578125 54.915855407714844 12705.1025390625 54.918373107910156 12191.6591796875 54.922786712646484 12614.7490234375 54.92512130737305 4884.99755859375 54.92757034301758 8958.544921875 54.930259704589844 8894.3525390625 54.93449401855469 11794.0556640625 54.939334869384766 9051.2109375 54.942317962646484 6783.7626953125 54.94646453857422 8329.6640625 54.951290130615234 8175.74658203125 54.954246520996094 6294.60205078125 54.95805358886719 6318.5068359375 54.969871520996094 5353.99853515625 57.001930236816406 3817.976806640625 58.0428352355957 4273.8046875 59.37018585205078 3869.177734375 65.77762603759766 3378.47412109375 70.44110107421875 4182.96484375 70.44500732421875 7267.56787109375 70.45130157470703 9481.2158203125 70.45634460449219 7957.46337890625 70.46025848388672 10907.296875 70.4688491821289 22096.384765625 70.47343444824219 10098.0888671875 70.47724914550781 9599.8037109375 70.48135375976562 7194.83984375 70.48592376708984 15618.501953125 70.49091339111328 9996.328125 70.49473571777344 9928.4033203125 70.50323486328125 9311.50390625 70.51274871826172 5823.69091796875 70.51714324951172 5296.65966796875 70.52134704589844 6320.5107421875 70.52471160888672 8297.103515625 70.52897644042969 4347.50732421875 70.5345687866211 8480.642578125 70.53741455078125 5907.30322265625 70.54166412353516 9417.3896484375 70.5513687133789 5692.89306640625 70.55536651611328 3459.806640625 70.55882263183594 8518.2294921875 77.04000854492188 460993.625 79.9945068359375 3442.830810546875 80.37084197998047 4535.52099609375 81.9095458984375 4304.8681640625 82.95053100585938 4322.9306640625 85.28128814697266 8264.353515625 93.03448486328125 8933.5732421875 93.78046417236328 4005.337646484375 93.78742218017578 7238.47509765625 93.79447937011719 6782.21728515625 93.80303955078125 5297.3798828125 93.80889129638672 9798.2080078125 93.81437683105469 11981.6787109375 93.8204345703125 10498.59765625 93.83393859863281 8317.2333984375 93.84061431884766 10232.4091796875 93.84687042236328 7826.2041015625 93.85408782958984 4302.16748046875 93.87286376953125 4762.380859375 93.88341522216797 3784.00048828125 93.88967895507812 5772.38037109375 93.8962631225586 5861.2529296875 93.89875793457031 6137.6962890625 93.91627502441406 4092.602294921875 93.92109680175781 6309.9228515625 93.92668151855469 8008.33642578125 93.94044494628906 4294.17822265625 93.97168731689453 4489.6748046875 100.59605407714844 4347.59814453125 101.8261489868164 4171.89208984375 105.50103759765625 4402.61474609375 112.044921875 3865.543701171875 113.09937286376953 3677.891845703125 113.66557312011719 3496.479248046875 113.66987609863281 3250.041015625 114.35891723632812 4695.3828125 115.4287338256836 3786.56689453125 121.02995300292969 33487.01171875 130.97344970703125 3523.596923828125 131.01898193359375 8392.2490234375 131.0312957763672 8508.41015625 131.0526123046875 8660.822265625 131.06240844726562 8814.1376953125 131.1139678955078 6701.591796875 131.1522216796875 6551.1787109375 131.16009521484375 5904.84521484375 131.18328857421875 4951.70947265625 131.1954803466797 4018.5068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676482 PEPMASS=121.029778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_benzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=benzoic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=243.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676482 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676482 SCANS=1823 54.79551315307617 6607.74462890625 54.7983283996582 7531.84033203125 54.80472183227539 4765.251953125 54.807334899902344 16886.197265625 54.80998611450195 14225.126953125 54.812843322753906 11693.4765625 54.81932067871094 21194.78515625 54.824058532714844 16672.294921875 54.826717376708984 19410.1328125 54.83013916015625 19554.4296875 54.833045959472656 13239.9775390625 54.83525848388672 21909.59375 54.837947845458984 7598.126953125 54.84027099609375 19534.44921875 54.84297561645508 19656.83984375 54.84709167480469 14863.6767578125 54.84927749633789 14463.19140625 54.852699279785156 6506.97021484375 54.85535430908203 10775.2294921875 54.858882904052734 16563.228515625 54.860965728759766 12555.1328125 54.86380386352539 5006.11376953125 54.867835998535156 17821.013671875 54.870723724365234 7867.5 54.87465286254883 10435.2724609375 54.87947082519531 13506.8662109375 54.88582992553711 11812.111328125 54.89128494262695 7536.92236328125 54.89734649658203 12551.8369140625 54.90018844604492 7992.1201171875 54.90376663208008 6084.99169921875 54.909358978271484 7847.1396484375 54.9135627746582 5001.17333984375 54.920928955078125 4920.22802734375 57.83503723144531 3951.376708984375 60.943756103515625 4196.3291015625 70.39004516601562 6541.0869140625 70.39459991455078 6683.796875 70.39962005615234 9392.45703125 70.40950012207031 10162.2197265625 70.41812896728516 15865.47265625 70.42327880859375 6167.70458984375 70.42650604248047 10178.677734375 70.43109893798828 11369.068359375 70.43507385253906 9953.541015625 70.43807983398438 12053.4296875 70.4481201171875 15873.4775390625 70.45516204833984 4880.2998046875 70.46134948730469 10701.775390625 70.46537780761719 8984.3505859375 70.47245788574219 5763.2568359375 70.47886657714844 9991.55078125 70.48729705810547 5127.359375 70.48931884765625 5110.2578125 70.49647521972656 9478.2939453125 70.50372314453125 8191.02587890625 70.50670623779297 3554.2119140625 70.52112579345703 7168.97509765625 70.55638885498047 3886.5283203125 70.96559143066406 4203.5654296875 85.30964660644531 11150.794921875 85.31936645507812 6848.9892578125 91.5670166015625 3911.3291015625 93.71771240234375 6093.22607421875 93.73738861083984 7552.97119140625 93.74518585205078 13355.9228515625 93.75180053710938 7062.6279296875 93.75962829589844 8497.1904296875 93.7657470703125 9380.0263671875 93.77203369140625 7065.02197265625 93.77641296386719 6138.26171875 93.78707122802734 6501.27490234375 93.792236328125 11577.1328125 93.8049545288086 8450.5576171875 93.81788635253906 7828.001953125 93.83219146728516 7512.6279296875 93.84151458740234 6487.716796875 93.85124206542969 6374.244140625 93.86727905273438 7195.7802734375 93.87693786621094 5903.939453125 95.20841217041016 6768.2783203125 95.46995544433594 3622.133056640625 106.24687957763672 4033.55029296875 115.95915222167969 3779.84423828125 120.63885498046875 4050.47509765625 130.92135620117188 5976.37060546875 130.93272399902344 8364.4306640625 130.95541381835938 6478.67333984375 130.9678497314453 5026.6142578125 130.9770965576172 3473.33447265625 130.98300170898438 4210.0771484375 130.98910522460938 4609.9599609375 130.9988555908203 7314.66162109375 131.02146911621094 7361.13916015625 131.0529327392578 4706.58642578125 131.06703186035156 6113.62109375 131.08033752441406 5153.67578125 147.4904327392578 4133.6103515625 166.91490173339844 4731.6572265625 167.03500366210938 4537.63623046875 167.91558837890625 4301.30615234375 192.26248168945312 6590.9482421875 195.56785583496094 6315.5791015625 195.58865356445312 6501.98779296875 195.61578369140625 7592.46044921875 195.6442413330078 7579.98876953125 195.67315673828125 10117.587890625 195.6901397705078 6018.9931640625 195.73623657226562 11516.1591796875 195.81832885742188 9235.3818359375 195.84771728515625 6004.8349609375 195.89837646484375 5305.99072265625 195.995361328125 4753.5263671875 199.15199279785156 7567.16552734375 199.9700927734375 10328.642578125 206.2128448486328 4670.27392578125 210.97377014160156 4060.5029296875 253.63040161132812 4678.7294921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676483 PEPMASS=355.066162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676483 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676483 SCANS=709 85.02951049804688 111721.703125 85.27165985107422 5496.28759765625 85.28517150878906 13605.2861328125 85.29878997802734 5822.04736328125 93.042724609375 4228.49462890625 93.93294525146484 4264.11328125 93.94732666015625 9736.8251953125 93.95392608642578 10067.9697265625 93.95994567871094 9526.7138671875 93.97390747070312 13710.1953125 93.98628997802734 7907.80712890625 93.99237060546875 5307.73291015625 93.9998779296875 8222.8955078125 94.0130844116211 6795.48388671875 94.02670288085938 5442.736328125 94.06106567382812 8586.201171875 94.07147216796875 4835.7783203125 94.11392211914062 5287.8271484375 95.01387786865234 75967.6328125 95.10784912109375 3648.98681640625 103.00386047363281 25472.326171875 113.02440643310547 960549.875 115.0036392211914 8607.9111328125 117.01951599121094 7375.63037109375 129.01927185058594 8555.3515625 131.123779296875 5300.17724609375 131.17950439453125 4291.201171875 131.20062255859375 4639.9384765625 131.2109375 5733.212890625 131.22225952148438 6544.42236328125 131.24700927734375 6605.24169921875 131.25390625 6487.359375 131.27938842773438 8270.09375 131.28977966308594 5972.2294921875 131.310791015625 7915.9521484375 131.32174682617188 4928.48779296875 131.3304443359375 4689.97265625 131.33946228027344 6125.1484375 131.386962890625 6000.21337890625 134.03768920898438 12804.0478515625 134.1139678955078 4310.42138671875 135.04490661621094 651836.25 138.0489959716797 3920.071533203125 157.0137481689453 17696.875 175.0244903564453 875157.125 175.055419921875 4729.4697265625 175.06358337402344 3954.57275390625 179.00961303710938 14097.55078125 179.03456115722656 2238286.0 192.1444091796875 6952.14794921875 193.0347137451172 11728.4443359375 195.9800567626953 6196.982421875 195.99990844726562 4255.251953125 196.01895141601562 9332.48046875 196.05776977539062 9862.318359375 196.0886993408203 6437.55615234375 196.10293579101562 11560.8984375 196.16261291503906 6715.35009765625 196.18484497070312 5543.28955078125 196.21641540527344 6871.86083984375 196.2451629638672 5844.51953125 196.27105712890625 4244.12255859375 196.29588317871094 8687.0283203125 196.36898803710938 5675.23046875 199.1510772705078 7029.953125 199.98690795898438 9140.5205078125 204.3834228515625 3754.561279296875 206.22056579589844 6147.59912109375 209.81048583984375 4708.166015625 237.1776580810547 4562.021484375 261.0025939941406 4611.53955078125 270.9542236328125 10056.205078125 278.78594970703125 4356.35498046875 281.6266174316406 4003.01513671875 283.8612060546875 13892.5087890625 293.0657043457031 12288.091796875 310.8738708496094 4764.82177734375 310.8885192871094 6282.2470703125 310.9048156738281 7638.2060546875 310.9543762207031 11354.396484375 310.9720458984375 10500.361328125 310.9876403808594 12071.1376953125 311.00634765625 10739.0087890625 311.01898193359375 12246.74609375 311.0764465332031 2242138.25 311.13848876953125 10600.6396484375 311.15557861328125 10323.8828125 311.16943359375 12426.6796875 311.1871643066406 9601.189453125 311.20440673828125 8340.8623046875 311.2192687988281 8926.779296875 311.23651123046875 6973.78955078125 311.27294921875 4635.90966796875 311.28521728515625 6584.1201171875 324.1326904296875 4887.8974609375 324.3424072265625 3742.74169921875 337.05523681640625 39636.8984375 340.89813232421875 9955.677734375 341.0359802246094 4464.78857421875 341.1415100097656 28345.5390625 353.8999328613281 13004.9912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676484 PEPMASS=711.139954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676484 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676484 SCANS=686 192.623779296875 3817.320068359375 193.7155303955078 4156.53125 194.18829345703125 3498.229736328125 196.04547119140625 10440.158203125 196.07447814941406 5085.5419921875 196.10134887695312 6263.990234375 196.1260223388672 4906.30029296875 196.13632202148438 4264.56396484375 196.17384338378906 4490.51416015625 196.19639587402344 7497.26025390625 196.23350524902344 5289.04443359375 196.2883758544922 10090.6591796875 196.30804443359375 3758.872802734375 196.3688201904297 5529.65576171875 196.4488525390625 5238.0087890625 198.37728881835938 3773.165283203125 199.14627075195312 7931.04248046875 199.987548828125 8216.0537109375 201.9415283203125 4364.1484375 206.19737243652344 4573.40234375 206.9158172607422 5042.1611328125 225.912841796875 4849.25 237.70425415039062 4439.60302734375 260.9981689453125 6624.9130859375 270.9242248535156 5973.8212890625 270.9521179199219 5157.28271484375 283.8634338378906 16687.412109375 301.2835693359375 3733.112060546875 311.076416015625 31871.1953125 316.4731750488281 4225.88818359375 324.27642822265625 5168.990234375 324.4683837890625 7142.3408203125 340.8949279785156 6312.2099609375 340.9692077636719 5370.80078125 341.01800537109375 4240.91015625 341.03778076171875 4609.68798828125 341.0793762207031 25192.328125 353.87860107421875 5189.3603515625 355.0659484863281 387520.46875 412.80828857421875 4075.6962890625 436.8898010253906 4165.4736328125 463.9929504394531 11199.4765625 475.02972412109375 7731.79638671875 481.3492431640625 6423.6123046875 481.6827087402344 4413.19677734375 573.1357421875 5192.55224609375 573.2434692382812 8436.5068359375 635.4641723632812 5794.1708984375 635.807861328125 4973.93701171875 668.0518188476562 5440.84716796875 668.1516723632812 17638.869140625 713.4393920898438 4938.5673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676485 PEPMASS=733.121643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676485 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676485 SCANS=698 192.1310272216797 7556.73828125 196.0481414794922 5742.625 196.06951904296875 9875.2333984375 196.10064697265625 10186.232421875 196.13296508789062 8224.068359375 196.1834259033203 3649.3115234375 196.2024383544922 7430.564453125 196.23138427734375 6252.07177734375 196.26165771484375 5274.56005859375 196.28179931640625 5838.68701171875 196.36019897460938 5009.24609375 199.15011596679688 5970.28125 199.98745727539062 8155.69384765625 200.24459838867188 3966.193603515625 230.21331787109375 4418.28173828125 235.71714782714844 3932.7216796875 260.99920654296875 6045.48095703125 270.935546875 11441.390625 272.94354248046875 3435.742431640625 283.86358642578125 17945.974609375 297.3613586425781 4168.67333984375 324.26348876953125 6192.677734375 340.8978271484375 10134.734375 341.1295471191406 28389.6015625 341.2858581542969 4261.2705078125 348.9897766113281 3970.456787109375 353.8741455078125 11588.185546875 377.0481262207031 448283.375 464.0009460449219 10949.337890625 481.6624755859375 9498.513671875 541.3202514648438 5124.03662109375 557.0758666992188 9683.931640625 573.132568359375 4092.6376953125 573.218017578125 15734.875 635.427978515625 5681.95849609375 635.5737915039062 6930.85400390625 635.7364501953125 6198.46484375 668.1560668945312 20335.865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676486 PEPMASS=355.066101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676486 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676486 SCANS=735 85.02952575683594 84959.234375 85.29145812988281 11928.3505859375 88.15592956542969 3817.39404296875 91.18983459472656 4223.05126953125 92.19232940673828 3572.230712890625 93.6812515258789 5500.62255859375 93.68730926513672 8032.435546875 93.70864868164062 15849.2880859375 93.71732330322266 4393.26318359375 93.72325897216797 4531.845703125 93.7280502319336 5306.5546875 93.73431396484375 9879.2744140625 93.74121856689453 6601.16162109375 93.74929809570312 5688.40771484375 93.76057434082031 8252.7470703125 93.7691421508789 5374.13037109375 93.77909851074219 6301.39599609375 93.78984069824219 4440.9833984375 93.80555725097656 6803.6484375 93.83272552490234 5345.896484375 93.8441162109375 4513.240234375 95.01383972167969 80313.5859375 96.11749267578125 3886.120361328125 99.00814819335938 8030.25390625 102.59125518798828 4485.20703125 103.003662109375 29673.140625 113.0243911743164 1019300.125 113.03274536132812 6568.8828125 113.0368881225586 7155.17578125 115.00311279296875 7873.71826171875 116.40870666503906 3749.998779296875 117.01917266845703 13400.36328125 129.0193328857422 15766.8017578125 130.8705291748047 6944.38525390625 130.88160705566406 7238.90234375 130.90347290039062 8675.3857421875 130.91464233398438 6058.68359375 130.9265899658203 4950.67138671875 130.95870971679688 5148.32275390625 130.97097778320312 7868.7548828125 130.9884490966797 6170.96240234375 131.03208923339844 5847.14453125 133.02993774414062 5020.873046875 134.03660583496094 19579.4765625 135.04489135742188 674713.75 137.7796173095703 3726.657958984375 157.01429748535156 23768.35546875 158.38072204589844 3923.880615234375 165.43470764160156 4138.31640625 173.38182067871094 4670.07421875 174.9878692626953 3453.0322265625 175.02447509765625 869152.5625 178.9527130126953 5676.49462890625 178.95863342285156 14243.2607421875 179.0345458984375 2418144.5 179.05963134765625 16930.009765625 192.1107635498047 8087.10302734375 192.44081115722656 4461.73046875 193.03482055664062 16059.166015625 195.4909210205078 10498.357421875 195.5343780517578 10678.181640625 195.56936645507812 9063.07421875 195.61866760253906 4867.00634765625 195.65696716308594 6183.32763671875 195.6722869873047 4034.33154296875 195.6909942626953 9909.95703125 195.74069213867188 5668.94384765625 195.7692108154297 5871.64892578125 195.8308563232422 4151.4072265625 199.98951721191406 9451.5908203125 206.2193145751953 5323.28564453125 224.27401733398438 4571.21630859375 226.51100158691406 3810.471435546875 234.562255859375 4299.2998046875 235.09324645996094 4856.45703125 236.1931915283203 4301.412109375 249.07814025878906 7196.6435546875 260.9996032714844 7096.0107421875 270.9075622558594 11203.9970703125 281.8973693847656 4363.9306640625 283.67559814453125 4532.24560546875 283.8634033203125 18095.0390625 293.0657653808594 16685.521484375 310.87542724609375 4316.15185546875 310.8885803222656 5827.775390625 310.9063720703125 6132.75390625 310.9209899902344 8583.7138671875 310.98663330078125 15505.3251953125 311.0175476074219 10262.265625 311.076416015625 2181661.5 311.13848876953125 10142.1005859375 311.15289306640625 13131.3564453125 311.1731262207031 8343.6171875 311.1877746582031 8940.236328125 311.2020568847656 12437.7783203125 311.2240905761719 5595.7470703125 311.23577880859375 7263.39453125 311.271484375 4951.31689453125 311.2851867675781 6669.54150390625 323.10308837890625 3829.650634765625 323.1568603515625 6600.61328125 323.2689514160156 6202.34130859375 323.3276062011719 5944.169921875 323.4789123535156 5259.97021484375 337.0560607910156 48204.84765625 340.896484375 9836.654296875 340.9927062988281 3640.49755859375 341.01434326171875 3880.555419921875 341.17755126953125 25343.060546875 341.2253723144531 5431.54931640625 341.2925109863281 6388.7275390625 353.83831787109375 14096.9921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676487 PEPMASS=711.140137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676487 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676487 SCANS=707 192.15179443359375 7336.205078125 195.50169372558594 9749.9892578125 195.54217529296875 7550.24853515625 195.57577514648438 7250.37548828125 195.58670043945312 9038.9794921875 195.6115264892578 5786.515625 195.6456756591797 7711.61962890625 195.67617797851562 5540.490234375 195.72552490234375 7775.93310546875 199.99253845214844 7343.5537109375 206.22735595703125 5899.40234375 224.27711486816406 3720.212646484375 235.00376892089844 3487.0888671875 235.01055908203125 3451.25244140625 261.0052490234375 8168.09716796875 270.96380615234375 11683.40625 279.8530578613281 5024.12060546875 280.42474365234375 3991.22607421875 281.45001220703125 4635.126953125 282.3389892578125 4087.87646484375 283.035400390625 4002.805419921875 283.8621826171875 16052.240234375 304.0171203613281 4948.55419921875 311.0762939453125 48192.04296875 320.24578857421875 5091.03955078125 323.16595458984375 6571.60888671875 323.2890319824219 4867.95068359375 323.317626953125 4005.082763671875 323.4343566894531 5981.8388671875 340.90496826171875 7620.52490234375 341.0201416015625 4431.18505859375 341.0650939941406 9817.576171875 341.1205139160156 25286.521484375 341.171630859375 5857.9921875 353.91326904296875 11171.8603515625 355.0659484863281 579850.4375 464.010009765625 11412.7744140625 481.712646484375 9893.26953125 496.67279052734375 4108.46630859375 528.19580078125 4409.78076171875 532.9465942382812 4327.86083984375 565.310302734375 7281.029296875 573.2811279296875 15209.556640625 633.695556640625 6700.9892578125 640.3707885742188 4280.1337890625 668.1741333007812 20646.50390625 670.2429809570312 4224.53125 END IONS BEGIN IONS TITLE=CCMSLIB00006676488 PEPMASS=733.121033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676488 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676488 SCANS=721 192.0987548828125 7130.57177734375 192.8001251220703 4663.7880859375 195.4391326904297 5313.34130859375 195.47157287597656 7931.88671875 195.48565673828125 5935.25830078125 195.5042724609375 8461.9443359375 195.52455139160156 5800.86279296875 195.55101013183594 7304.7236328125 195.61746215820312 8799.46875 195.64306640625 6860.7060546875 195.66195678710938 6009.55224609375 195.69972229003906 7038.92822265625 195.72274780273438 7277.2314453125 195.80377197265625 5120.98291015625 199.1477508544922 5504.24072265625 199.99124145507812 9315.5126953125 202.11434936523438 4208.59716796875 206.2256622314453 6403.9951171875 229.3169708251953 3983.01708984375 235.15342712402344 4003.093017578125 249.89671325683594 4378.9267578125 270.88861083984375 11012.990234375 280.8716735839844 4718.01708984375 283.8642578125 14030.1552734375 323.09844970703125 4167.12060546875 323.27001953125 6338.45849609375 340.9002685546875 6923.93408203125 341.1444396972656 29139.3984375 353.5165710449219 4620.6533203125 353.8160705566406 15009.943359375 377.0478210449219 373985.1875 464.0061340332031 10086.4228515625 481.58416748046875 10029.9248046875 544.7405395507812 4278.73193359375 560.933349609375 3954.398681640625 565.3396606445312 5293.33544921875 573.1217651367188 18618.34375 633.5556640625 4654.20849609375 633.88623046875 4998.63525390625 649.7662963867188 3858.37548828125 668.169921875 18299.619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676489 PEPMASS=355.06601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676489 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676489 SCANS=736 85.02948760986328 101188.7578125 85.28591918945312 13928.19921875 93.66846466064453 7110.92041015625 93.68883514404297 7581.255859375 93.69429016113281 9913.453125 93.69963073730469 10746.2724609375 93.70826721191406 10021.8564453125 93.73504638671875 10197.90625 93.74472045898438 9308.14453125 93.76242065429688 8984.9453125 93.76744079589844 6861.24267578125 93.77435302734375 4376.95751953125 93.77911376953125 5777.1611328125 93.78936767578125 9201.35546875 93.79520416259766 4518.36865234375 93.80525970458984 7698.74951171875 93.81375885009766 5160.5986328125 93.8310317993164 4659.138671875 93.8398208618164 6877.0576171875 95.01383209228516 80751.3125 99.00849151611328 7933.583984375 103.00360870361328 24397.71484375 111.00881958007812 5071.2412109375 113.02436065673828 967938.875 115.00328826904297 5819.40283203125 117.0189208984375 7657.8603515625 129.018798828125 15308.421875 130.86000061035156 8198.05859375 130.90676879882812 8392.5947265625 130.9165496826172 5279.4150390625 130.94015502929688 6649.3125 130.9534149169922 5904.0419921875 130.9636688232422 5741.4609375 131.03643798828125 5297.919921875 131.14569091796875 5549.9384765625 134.0370635986328 15032.8583984375 135.04486083984375 619386.875 157.01409912109375 22207.4453125 157.49212646484375 3572.492919921875 167.0301055908203 4594.32861328125 173.43768310546875 4812.9931640625 175.02439880371094 863389.6875 175.06222534179688 4829.890625 175.06800842285156 3436.61572265625 178.83009338378906 3801.46630859375 178.83468627929688 3809.4150390625 179.009765625 12798.6591796875 179.0181884765625 10287.7001953125 179.03451538085938 2257275.75 192.1784210205078 5801.50439453125 193.03512573242188 13803.052734375 194.3606719970703 3725.25927734375 195.452880859375 7458.0947265625 195.47048950195312 8671.58203125 195.49586486816406 7238.5703125 195.53363037109375 9565.0791015625 195.5690155029297 5566.275390625 195.60446166992188 10477.9853515625 195.6309356689453 11256.248046875 195.6575164794922 7484.255859375 195.684814453125 4348.10400390625 195.70730590820312 5252.3837890625 195.7405548095703 7801.466796875 195.81871032714844 3842.243896484375 199.99197387695312 9087.3759765625 206.2118377685547 5996.5927734375 209.31690979003906 4412.8271484375 214.12600708007812 4461.474609375 214.1395263671875 3357.44873046875 229.68667602539062 4108.509765625 260.9884948730469 6036.5498046875 270.999267578125 11249.7412109375 280.64410400390625 4938.115234375 280.8849792480469 5605.01171875 283.86322021484375 17088.84765625 293.06561279296875 14696.83984375 310.85601806640625 4596.3603515625 310.87237548828125 5108.533203125 310.8881530761719 6161.14013671875 310.92572021484375 5296.04345703125 310.93829345703125 7594.81201171875 310.9562072753906 7823.29541015625 310.97137451171875 9764.5986328125 310.9903869628906 9567.31640625 311.0038146972656 12656.0625 311.01934814453125 9323.7265625 311.0762939453125 2152586.75 311.1391906738281 9922.6640625 311.1533508300781 11953.994140625 311.1707763671875 9694.146484375 311.18780517578125 8352.7685546875 311.2025146484375 8502.5810546875 311.2201843261719 6741.58837890625 311.2371520996094 6277.98046875 311.2523193359375 7233.41455078125 311.3074951171875 3590.880126953125 311.31817626953125 5638.51416015625 323.0703125 4885.45751953125 323.2559814453125 5332.76611328125 323.4342956542969 7457.70556640625 337.05517578125 41910.49609375 340.8812255859375 9909.8759765625 341.143310546875 29150.875 353.9582214355469 13694.64453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676490 PEPMASS=711.138306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676490 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676490 SCANS=710 190.11471557617188 3591.191162109375 192.14552307128906 3687.0869140625 195.5032958984375 6105.03076171875 195.54425048828125 12532.8056640625 195.58074951171875 8066.60205078125 195.62355041503906 10757.78515625 195.68344116210938 5248.11474609375 195.7030029296875 5362.408203125 195.71998596191406 8962.732421875 195.73446655273438 5704.61669921875 195.76768493652344 4802.53857421875 195.79835510253906 7699.251953125 195.8153839111328 4212.65966796875 195.89370727539062 3093.617431640625 199.14154052734375 7283.51220703125 199.99024963378906 8053.353515625 260.9927978515625 6395.6708984375 270.9206237792969 7942.564453125 270.9564208984375 4988.52880859375 274.46270751953125 4473.5029296875 279.556396484375 3598.569580078125 281.5045471191406 4071.76318359375 281.5262756347656 4848.23828125 283.8641357421875 9939.5986328125 309.1979064941406 4765.09375 311.0758056640625 48996.27734375 323.3659973144531 5995.95361328125 323.5601501464844 4900.005859375 335.7181396484375 4320.31396484375 340.88995361328125 8183.58837890625 340.9999694824219 5322.603515625 341.0785217285156 4506.9853515625 341.12152099609375 25393.248046875 349.0504455566406 4013.5234375 353.8489990234375 8430.7265625 353.9109191894531 7462.6064453125 355.06591796875 637024.0625 463.9816589355469 9646.01171875 475.0938415527344 7372.92138671875 512.8567504882812 4738.0224609375 518.1566772460938 4012.7763671875 573.1766967773438 9306.421875 573.2867431640625 8972.1591796875 591.99755859375 4291.86962890625 633.3897094726562 5135.74609375 633.723876953125 4533.486328125 634.0159301757812 5072.5576171875 668.1390380859375 17800.001953125 668.3861694335938 5168.07177734375 684.1328735351562 6033.22705078125 706.189697265625 4245.9970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676491 PEPMASS=733.12085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676491 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676491 SCANS=725 192.08200073242188 4302.32666015625 192.1044158935547 4697.57275390625 192.13668823242188 4448.1474609375 192.1546630859375 3867.0107421875 195.52056884765625 6086.21875 195.54013061523438 10951.126953125 195.5764617919922 10213.08984375 195.59613037109375 9031.97265625 195.61886596679688 4287.01416015625 195.63433837890625 5982.5654296875 195.653076171875 6421.44921875 195.69618225097656 9678.8203125 195.7305450439453 4969.60693359375 195.7755889892578 7374.61376953125 199.14295959472656 6618.4677734375 199.9923553466797 7027.16552734375 206.21966552734375 5555.00927734375 212.04368591308594 3406.78564453125 229.3249969482422 3557.5390625 250.41778564453125 4347.890625 251.3336944580078 4106.4501953125 260.9967346191406 6770.4345703125 273.7311096191406 3557.04638671875 280.65057373046875 4685.53076171875 281.69482421875 3826.8408203125 283.8621826171875 15138.7314453125 288.53533935546875 4034.110107421875 299.3883972167969 3983.549560546875 323.4006652832031 6964.1142578125 323.4437561035156 4821.4453125 323.5346374511719 6555.29736328125 340.4005432128906 4232.44873046875 340.8930358886719 10092.291015625 341.1274108886719 24194.83203125 341.1590270996094 4351.2705078125 353.81842041015625 5464.533203125 353.8996276855469 8461.88671875 353.9474792480469 4883.96435546875 377.04803466796875 368054.46875 395.0752868652344 4009.716552734375 463.9963073730469 10605.5205078125 473.6059265136719 4378.7626953125 481.57781982421875 4784.22216796875 481.71820068359375 5439.78076171875 514.260498046875 4093.30712890625 557.07080078125 9092.8349609375 565.3118896484375 6409.66943359375 573.1442260742188 11460.0546875 573.2734985351562 7550.8984375 573.3753051757812 5975.85546875 633.8653564453125 7088.17138671875 668.1552734375 19899.396484375 668.4306640625 4878.93359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676492 PEPMASS=355.067108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676492 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676492 SCANS=669 85.02975463867188 58756.26171875 85.25460815429688 4415.865234375 85.262939453125 6035.4716796875 85.2677001953125 10358.1201171875 85.482666015625 3752.409423828125 94.22776794433594 7865.7373046875 94.25370788574219 16311.7470703125 94.27548217773438 8222.0185546875 94.28153228759766 5625.5419921875 94.28849792480469 4245.96484375 94.29181671142578 4558.54296875 94.305419921875 7089.1123046875 94.33121490478516 6586.291015625 94.35816192626953 6433.54736328125 94.36963653564453 4022.327392578125 95.01412963867188 53244.63671875 95.3712387084961 4025.540283203125 99.2529067993164 3976.775390625 103.00389862060547 16835.9375 112.13851928710938 3506.551025390625 113.0247573852539 590190.625 115.00464630126953 5417.62890625 117.01949310302734 5149.49267578125 129.0202178955078 7048.69775390625 131.63577270507812 11287.0859375 131.65223693847656 5023.85595703125 131.6669921875 7288.04296875 131.6754913330078 5785.45068359375 131.72219848632812 6293.78173828125 131.7613067626953 4095.913330078125 134.03770446777344 7621.04443359375 135.04527282714844 331769.0 136.3489990234375 4335.7958984375 157.0147247314453 9608.994140625 175.02503967285156 518090.53125 179.03515625 1207841.125 179.40579223632812 3808.025390625 179.41111755371094 3646.523681640625 192.28074645996094 6113.599609375 196.62484741210938 12445.970703125 196.68307495117188 10665.4921875 196.69949340820312 6868.10546875 196.71836853027344 5894.5703125 196.73284912109375 4058.2529296875 196.77584838867188 8062.447265625 196.79776000976562 9002.3359375 196.8187713623047 5849.7646484375 196.82693481445312 5474.83984375 196.85430908203125 7212.95263671875 196.87918090820312 4342.171875 199.61289978027344 4055.142822265625 199.96351623535156 9331.5263671875 206.19125366210938 6082.10546875 260.9581604003906 6083.02197265625 271.0787658691406 4574.0927734375 271.1533203125 7102.5205078125 280.29962158203125 3826.444580078125 283.86358642578125 16606.611328125 293.0690002441406 8220.98046875 310.57647705078125 4895.3359375 310.8567810058594 6565.583984375 310.87255859375 8081.30859375 310.89141845703125 7911.95068359375 310.9063720703125 10292.7041015625 310.9219055175781 12941.3798828125 310.9406433105469 9975.8173828125 310.9554443359375 13946.2568359375 310.9722595214844 14435.64453125 310.9912414550781 13774.06640625 311.00457763671875 19303.408203125 311.02105712890625 14204.052734375 311.0774841308594 2932126.5 311.1383056640625 17427.583984375 311.1546325683594 16668.884765625 311.1714172363281 14443.4296875 311.18780517578125 14013.009765625 311.2035827636719 14155.759765625 311.2231750488281 8796.0322265625 311.2366638183594 11595.6318359375 311.2568054199219 7126.23876953125 311.26947021484375 10420.3955078125 311.28851318359375 6271.54931640625 311.3043212890625 6374.5537109375 311.32000732421875 7614.30810546875 311.33868408203125 4952.1083984375 311.35296630859375 6089.64404296875 311.40264892578125 7284.173828125 325.0888366699219 5016.51318359375 325.1589050292969 3752.080810546875 325.189453125 5368.8056640625 337.056884765625 31169.5546875 340.7511291503906 5176.80322265625 340.84271240234375 6565.31201171875 341.0700988769531 27006.7890625 341.1817321777344 5624.6943359375 354.1572265625 7673.3369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676493 PEPMASS=711.143311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676493 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676493 SCANS=675 190.1582489013672 3195.261474609375 192.27297973632812 5387.57275390625 195.6343994140625 3802.9482421875 196.55738830566406 10695.5966796875 196.5943145751953 7706.31591796875 196.63864135742188 8168.7451171875 196.69764709472656 4502.61328125 196.7129669189453 5089.181640625 196.73406982421875 7856.4345703125 196.75453186035156 6106.51611328125 196.78607177734375 4977.29638671875 196.81410217285156 6784.53857421875 196.83346557617188 5751.6103515625 196.8750762939453 4363.82763671875 199.1393280029297 6141.7177734375 199.96530151367188 10974.0068359375 206.1854705810547 6365.7646484375 206.60177612304688 3707.74267578125 235.71238708496094 4003.204833984375 253.64015197753906 4724.3271484375 260.9539489746094 7659.12158203125 271.1322021484375 8701.7763671875 271.3606262207031 3771.332763671875 282.6046447753906 4266.08642578125 283.6690368652344 4614.23193359375 283.86407470703125 18646.76171875 295.69488525390625 3865.3037109375 311.0791015625 20940.666015625 324.90765380859375 6808.0615234375 325.0714111328125 5901.9541015625 325.24725341796875 6901.724609375 340.8364562988281 10582.798828125 340.9996032714844 4654.87158203125 341.11614990234375 21504.93359375 341.2190856933594 5745.66015625 354.13909912109375 9776.763671875 355.0672607421875 349017.0 378.2193908691406 3869.86767578125 410.6968994140625 4622.62158203125 419.1353759765625 4417.3544921875 430.64215087890625 4351.53271484375 434.49560546875 3801.1630859375 436.4688415527344 4543.58203125 463.92047119140625 11453.9287109375 473.062744140625 4459.32763671875 475.308349609375 5501.99462890625 481.6033020019531 7636.23876953125 482.0096435546875 8458.927734375 489.1370544433594 4574.5576171875 573.6422119140625 11050.1826171875 637.1221313476562 7110.93701171875 637.1820678710938 6174.416015625 668.0394287109375 22928.810546875 693.4849243164062 5983.3837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676494 PEPMASS=733.123413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676494 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676494 SCANS=688 191.0128173828125 4899.40087890625 191.06251525878906 3217.557373046875 191.09388732910156 14157.265625 191.11749267578125 15060.48828125 191.13658142089844 9476.08984375 191.16494750976562 3948.364501953125 192.24807739257812 4206.220703125 192.2817840576172 5095.4599609375 196.43658447265625 4221.85009765625 196.4486541748047 4574.4775390625 196.53717041015625 12587.1123046875 196.6143341064453 9992.2509765625 196.6759490966797 7767.37841796875 196.70364379882812 8338.556640625 196.73074340820312 5691.4150390625 196.7553253173828 7654.6533203125 196.78231811523438 5733.9453125 196.81092834472656 6358.2021484375 196.83474731445312 4644.400390625 196.86167907714844 3845.05322265625 199.13626098632812 6871.66943359375 199.50990295410156 3547.6728515625 199.9678497314453 5649.0029296875 203.96682739257812 3444.289306640625 212.26158142089844 4668.05615234375 215.47357177734375 3790.817138671875 231.57333374023438 3864.364990234375 260.9369812011719 7259.83203125 271.0874328613281 4698.29931640625 271.126708984375 6990.51806640625 278.6097412109375 4395.33837890625 283.8638000488281 20715.982421875 324.8481750488281 4286.2177734375 324.8843994140625 4231.18994140625 324.9260559082031 5084.0263671875 325.00726318359375 7234.70166015625 325.1307373046875 6050.29296875 325.20001220703125 4991.07861328125 325.26953125 3950.709716796875 340.8197326660156 7090.32373046875 341.1268005371094 29068.82421875 341.1703796386719 3857.657958984375 345.6510925292969 3762.8291015625 354.0838928222656 6744.07373046875 354.1269836425781 5276.05615234375 354.15570068359375 6110.90087890625 377.049560546875 317423.3125 463.6106872558594 4277.62939453125 463.884033203125 12235.923828125 475.3133239746094 6118.61376953125 482.0091247558594 6820.80615234375 557.0791015625 8475.9140625 573.5458984375 7189.3896484375 573.6234741210938 9444.1572265625 636.9839477539062 5952.27001953125 668.0017700195312 20121.53515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676495 PEPMASS=355.067566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676495 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676495 SCANS=678 85.02986145019531 42743.12890625 85.21868896484375 10931.3115234375 85.27928924560547 11474.927734375 85.28812408447266 24900.251953125 85.30062103271484 18169.697265625 93.06716918945312 8246.9384765625 94.15108489990234 8639.8359375 94.15673065185547 9216.0166015625 94.17383575439453 23338.076171875 94.1789779663086 32850.42578125 94.18924713134766 11807.11328125 94.19400024414062 23350.76953125 94.2235336303711 17225.947265625 94.24352264404297 22701.0390625 94.25550842285156 18424.169921875 94.28163146972656 14447.1669921875 94.30756378173828 17202.662109375 94.32020568847656 12177.57421875 94.32749938964844 13636.41796875 94.3603286743164 9775.2080078125 94.77021789550781 7934.6904296875 95.0138931274414 24756.1875 99.00897979736328 20051.2578125 103.00407409667969 68722.53125 113.02481842041016 2687289.5 113.03324890136719 10846.046875 115.00475311279297 16684.03515625 117.01930236816406 28668.083984375 129.0193634033203 37809.76953125 131.495849609375 11055.611328125 131.521484375 10494.9033203125 131.53378295898438 20427.64453125 131.57659912109375 15761.7353515625 131.59634399414062 17635.2265625 131.6229248046875 19002.810546875 131.63442993164062 11951.361328125 131.64498901367188 12643.654296875 131.65713500976562 12877.970703125 131.70236206054688 11559.71875 134.03726196289062 32224.166015625 134.85484313964844 9405.7958984375 135.0453338623047 1527457.375 142.68283081054688 9396.158203125 157.01466369628906 57322.625 160.6859588623047 9065.4091796875 167.7478790283203 9007.845703125 173.67718505859375 9118.39453125 174.9941864013672 14309.44140625 175.0251922607422 2434827.5 179.03521728515625 5815266.5 179.05242919921875 33424.39453125 179.0602264404297 42008.96484375 179.06752014160156 32064.03125 179.08973693847656 33668.13671875 179.09634399414062 20422.58984375 191.02915954589844 8847.5048828125 191.03536987304688 8351.5751953125 191.0992889404297 43273.03125 191.12025451660156 40440.734375 191.14617919921875 22268.966796875 196.47518920898438 22546.44140625 196.50778198242188 11332.28515625 196.55419921875 22469.017578125 196.58877563476562 19689.337890625 196.62240600585938 24279.3359375 196.64756774902344 8857.619140625 196.67837524414062 11509.1220703125 196.6897430419922 14941.5693359375 196.72357177734375 12441.013671875 196.7580108642578 14589.953125 196.77114868164062 14960.6025390625 196.83758544921875 11465.232421875 196.8503875732422 9395.876953125 199.13575744628906 16420.7734375 199.96937561035156 16466.791015625 206.18443298339844 11930.5390625 236.63839721679688 10662.578125 249.07688903808594 19517.34375 260.9527587890625 15875.603515625 278.67181396484375 11063.8427734375 279.9894714355469 9902.703125 280.5455017089844 13319.58203125 283.8619689941406 35465.546875 293.06707763671875 57492.93359375 310.593505859375 12315.6552734375 310.6069641113281 19945.90625 310.6399230957031 20771.212890625 310.65869140625 16404.806640625 310.67376708984375 19082.76953125 310.6908264160156 20095.521484375 310.70709228515625 18866.357421875 310.7250671386719 18491.646484375 310.7396240234375 25606.9921875 310.75762939453125 20804.078125 310.77398681640625 22874.87890625 310.7901916503906 26808.13671875 310.80609130859375 30403.17578125 310.8263244628906 25415.412109375 310.8387451171875 43780.47265625 310.8587341308594 28622.3046875 310.8724060058594 40581.46875 310.8895263671875 39798.78125 310.9061279296875 42761.94921875 310.92340087890625 44271.7109375 310.9390869140625 55260.65234375 310.9561462402344 60023.4140625 310.9735107421875 60539.08203125 310.9884033203125 82956.9453125 311.00494384765625 84059.9921875 311.0230712890625 44140.33984375 311.0776062011719 12744823.0 311.13763427734375 80632.8671875 311.1551513671875 70532.65625 311.17169189453125 65936.2890625 311.1871337890625 68980.390625 311.2046203613281 54770.4453125 311.22125244140625 49156.9140625 311.2368469238281 53904.859375 311.25494384765625 38759.2734375 311.270263671875 41917.9453125 311.2886962890625 31634.37109375 311.3031311035156 37094.54296875 311.3216857910156 27967.744140625 311.33624267578125 34763.80078125 311.35791015625 20910.216796875 311.369140625 31247.111328125 311.3879699707031 21644.990234375 311.4031066894531 24052.234375 311.4215393066406 18219.49609375 311.4361572265625 22775.560546875 311.4544982910156 17371.92578125 311.4696350097656 20271.681640625 311.5054931640625 13067.17578125 311.5195617675781 16694.57421875 311.5560302734375 10912.392578125 311.5688171386719 16022.216796875 311.60540771484375 10992.7021484375 311.6185607910156 15341.654296875 312.0867919921875 10609.5869140625 312.6698303222656 15699.900390625 324.7489013671875 13808.2685546875 324.9168395996094 13674.69140625 337.05706787109375 167231.453125 340.8349914550781 14602.8359375 341.09832763671875 12583.0263671875 341.1510314941406 63175.50390625 354.39666748046875 21421.8984375 354.4982604980469 9550.2646484375 358.47003173828125 9954.9228515625 361.0173034667969 11464.005859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676496 PEPMASS=711.1427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676496 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676496 SCANS=677 192.44447326660156 4920.150390625 196.3944549560547 3783.893310546875 196.48191833496094 12555.8681640625 196.5277862548828 5565.8681640625 196.5589141845703 10378.6748046875 196.6209259033203 8992.919921875 196.645751953125 7473.79931640625 196.69906616210938 5970.1845703125 196.77993774414062 4588.1953125 199.1387481689453 6597.07568359375 199.9708709716797 8982.1494140625 236.50244140625 4540.31103515625 241.35707092285156 4478.20751953125 260.9364318847656 7105.82958984375 268.8607482910156 4271.8408203125 271.37799072265625 12535.9072265625 279.1101989746094 3822.188232421875 280.4137878417969 4300.51025390625 283.8638916015625 18444.01953125 292.1999206542969 4271.560546875 311.0776672363281 27495.171875 324.7552795410156 5451.25341796875 324.9184875488281 8451.455078125 325.03936767578125 4697.46044921875 325.1020812988281 4997.51171875 340.8158874511719 9565.1298828125 341.156005859375 24812.4375 354.45355224609375 14650.6513671875 355.0673522949219 409414.03125 379.90008544921875 4037.159912109375 463.8849182128906 9340.4765625 470.32061767578125 3962.870849609375 475.2640380859375 6241.3896484375 482.4469909667969 8268.201171875 574.1535034179688 16949.982421875 617.5489501953125 3949.093994140625 636.82177734375 5388.96826171875 637.1341552734375 4132.681640625 637.9175415039062 4674.64404296875 650.2924194335938 4040.10595703125 657.8643798828125 4608.55419921875 667.99755859375 16393.611328125 668.2535400390625 5543.14501953125 684.392822265625 5882.00634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676497 PEPMASS=733.122131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676497 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676497 SCANS=689 196.4347686767578 3929.872802734375 196.4481964111328 9296.0908203125 196.46539306640625 6097.34716796875 196.48617553710938 7743.32861328125 196.54837036132812 8073.28271484375 196.56793212890625 6474.33447265625 196.5869598388672 5990.0634765625 196.60826110839844 7065.0087890625 196.68699645996094 9017.3271484375 196.76966857910156 5186.23046875 199.13584899902344 6226.22412109375 199.9688720703125 10181.96875 206.17471313476562 8443.53125 258.0708923339844 5127.86767578125 260.9432373046875 7060.36767578125 271.4000549316406 8359.6396484375 273.60980224609375 5294.60888671875 278.48089599609375 3902.785400390625 283.4718017578125 4442.14892578125 283.8631286621094 17821.619140625 324.72381591796875 5131.5283203125 324.8913879394531 6185.46337890625 325.02056884765625 4818.314453125 340.8208923339844 10840.869140625 341.13385009765625 4704.390625 341.1783447265625 27393.7109375 354.4274597167969 7293.95654296875 354.48260498046875 8883.7177734375 377.0493469238281 386550.5 406.8903503417969 4356.05712890625 418.4449462890625 4623.65283203125 463.8882141113281 11141.3701171875 482.4291687011719 4341.001953125 482.4974670410156 5036.423828125 557.078125 11816.75 574.1480712890625 7789.9267578125 574.218505859375 10353.123046875 578.2763671875 4140.408203125 636.2896728515625 3846.461669921875 636.7579956054688 6914.96044921875 668.003173828125 20079.423828125 733.3583984375 4704.20556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676498 PEPMASS=355.067505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676498 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676498 SCANS=696 85.02970886230469 36388.60546875 85.13465881347656 5862.5576171875 85.23780059814453 5785.20361328125 85.27599334716797 20203.361328125 94.09715270996094 12407.2119140625 94.10465240478516 9865.0205078125 94.11156463623047 15293.4921875 94.12516784667969 11950.6923828125 94.13976287841797 7206.67822265625 94.1541976928711 12128.8505859375 94.15926361083984 11095.0029296875 94.16635131835938 17766.572265625 94.17619323730469 10703.072265625 94.1843490600586 12036.9423828125 94.21153259277344 9217.453125 94.22607421875 6843.71337890625 94.26716613769531 5744.2294921875 95.01434326171875 28313.22265625 98.13789367675781 6107.89697265625 98.3210678100586 7416.1474609375 99.00900268554688 10016.8662109375 103.00389099121094 50839.80859375 103.42185974121094 5723.259765625 109.15702056884766 5782.984375 113.0248031616211 1614442.5 113.56976318359375 5935.30322265625 115.00377655029297 11522.3505859375 117.01962280273438 15727.4345703125 123.72537994384766 5578.8291015625 129.01954650878906 22487.76953125 131.2308807373047 8179.75341796875 131.4326629638672 8097.24609375 131.44581604003906 7245.72607421875 131.46481323242188 11336.2431640625 131.47767639160156 5901.93310546875 131.48919677734375 12057.607421875 131.50416564941406 7631.93896484375 131.52293395996094 10515.8828125 131.5541534423828 7829.9755859375 134.037353515625 21139.93359375 135.0453338623047 868247.5 140.3099822998047 6077.46435546875 157.01412963867188 23349.044921875 167.0086212158203 7241.44580078125 175.0251922607422 1441038.875 175.058349609375 6071.2705078125 175.06455993652344 7482.57275390625 179.00279235839844 26988.6484375 179.0089569091797 10787.416015625 179.03521728515625 3297531.75 179.05148315429688 11689.0244140625 192.30201721191406 9961.55078125 196.33287048339844 8960.4697265625 196.37371826171875 7054.63525390625 196.41372680664062 26219.587890625 196.4434814453125 9825.1826171875 196.47531127929688 14886.494140625 196.49581909179688 9693.517578125 196.51556396484375 11275.3818359375 196.5386505126953 10043.92578125 196.5685272216797 6230.12939453125 196.62059020996094 8879.748046875 196.69918823242188 6119.638671875 199.13552856445312 9056.0361328125 199.9681396484375 13368.0869140625 206.18153381347656 10842.40234375 206.3513946533203 5999.2138671875 245.9733123779297 6245.794921875 249.0786590576172 10067.0556640625 250.62840270996094 5378.5693359375 253.6125946044922 7227.78173828125 260.9510803222656 7362.63623046875 271.1744079589844 14030.23046875 283.8631591796875 23385.439453125 293.067138671875 31595.90234375 309.4983825683594 6600.20556640625 310.5736389160156 9795.8564453125 310.5926513671875 7899.80615234375 310.6068115234375 11654.080078125 310.6407775878906 10422.939453125 310.65673828125 10999.87890625 310.69171142578125 9577.529296875 310.7064514160156 12824.3603515625 310.7265930175781 9760.833984375 310.739501953125 14981.779296875 310.75714111328125 13150.4697265625 310.7748107910156 12576.8828125 310.7895202636719 17221.181640625 310.8070068359375 17049.05859375 310.82464599609375 15224.56640625 310.8389587402344 21365.5546875 310.8565368652344 19946.048828125 310.8742370605469 19335.8359375 310.88848876953125 28530.505859375 310.9219665527344 31534.044921875 310.9387512207031 35103.51953125 310.9576110839844 30187.119140625 310.9718017578125 42309.6015625 310.9895935058594 40188.11328125 311.0050354003906 47371.5703125 311.02099609375 34698.45703125 311.0776062011719 7481123.5 311.13800048828125 47758.62890625 311.1553649902344 42072.765625 311.1708679199219 41865.8828125 311.18841552734375 34415.7578125 311.2036437988281 38074.82421875 311.2213439941406 28662.146484375 311.2377014160156 26430.775390625 311.2537841796875 26489.59765625 311.2708740234375 22448.44140625 311.2879333496094 20029.30078125 311.3030700683594 22774.85546875 311.3232421875 13919.2763671875 311.3366394042969 17643.94921875 311.3532409667969 17990.31640625 311.37158203125 12866.9111328125 311.386962890625 15465.001953125 311.4034118652344 14578.705078125 311.4203186035156 11464.318359375 311.43658447265625 12186.4521484375 311.4549865722656 9602.169921875 311.4692687988281 13126.455078125 311.48736572265625 9652.2294921875 311.50384521484375 9475.189453125 311.5191345214844 11328.125 311.6228332519531 5654.97119140625 311.63507080078125 7840.27783203125 324.670166015625 7282.392578125 337.0571594238281 83981.0 340.83203125 13707.744140625 341.1039733886719 36887.39453125 354.1907958984375 14886.5537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676499 PEPMASS=711.14386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676499 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676499 SCANS=690 192.25393676757812 5957.349609375 196.33848571777344 6981.771484375 196.3543243408203 11444.8271484375 196.43408203125 11924.8642578125 196.456298828125 7782.54296875 196.4949951171875 8315.5947265625 196.5204620361328 5929.3642578125 196.54754638671875 6935.6064453125 196.5613250732422 5656.43701171875 196.62757873535156 6130.8251953125 196.64353942871094 4440.0615234375 199.13941955566406 5539.2109375 199.9673614501953 9291.392578125 205.42567443847656 4699.12890625 218.41734313964844 3829.643310546875 241.60134887695312 3697.849365234375 260.9606018066406 9907.806640625 271.1103515625 6089.96533203125 273.6136779785156 4557.60595703125 283.864013671875 16837.2109375 311.0777893066406 47026.640625 324.53375244140625 5793.8125 324.70562744140625 8672.9970703125 324.82623291015625 4251.09423828125 324.9026184082031 5547.1943359375 338.4375 4028.380615234375 340.8464050292969 6976.70361328125 341.14862060546875 27679.458984375 354.0663757324219 5778.693359375 354.1060791015625 10187.857421875 355.0673522949219 646378.5625 428.6335144042969 4191.078125 463.9319763183594 12103.45703125 481.9740905761719 9516.3115234375 493.6023864746094 5334.52001953125 549.251953125 4308.30615234375 573.576416015625 15463.453125 636.35791015625 6951.63916015625 636.4617309570312 6997.98974609375 668.0614624023438 20379.947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676500 PEPMASS=733.125671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676500 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676500 SCANS=701 191.07872009277344 9551.4306640625 191.1051483154297 11624.44921875 191.12130737304688 13986.8212890625 191.16229248046875 3862.128173828125 192.28025817871094 5045.16796875 196.34228515625 7142.24072265625 196.42576599121094 11353.912109375 196.490966796875 8041.1220703125 196.5102996826172 6931.29345703125 196.57164001464844 9361.7607421875 196.6006622314453 6370.7216796875 199.13775634765625 5380.51708984375 199.97006225585938 6813.203125 206.18551635742188 4382.740234375 210.21710205078125 3626.757568359375 236.8077850341797 5065.06640625 244.62667846679688 3802.269287109375 248.81312561035156 4147.51416015625 260.9535827636719 5328.6728515625 271.14385986328125 10731.46875 272.5320739746094 4739.50732421875 273.6104431152344 5750.595703125 278.69989013671875 4179.25830078125 281.6896057128906 3992.185302734375 283.8630676269531 17674.001953125 324.7010192871094 6357.71875 324.8294677734375 6153.08642578125 340.835693359375 11261.619140625 341.1090087890625 26053.78515625 341.2177734375 4737.330078125 341.26287841796875 4679.01318359375 350.32269287109375 3967.905029296875 354.1141357421875 3856.318603515625 354.14935302734375 9980.9794921875 366.3432922363281 3839.84130859375 377.0495910644531 415563.96875 389.98394775390625 4370.5791015625 390.4446716308594 3802.411865234375 463.915283203125 10689.849609375 482.0345153808594 7785.5546875 556.4005737304688 4588.103515625 557.082275390625 12067.5615234375 565.6116943359375 6688.46435546875 573.6629028320312 14953.8388671875 636.3939819335938 5783.4619140625 636.4590454101562 4954.8935546875 636.6280517578125 4882.2197265625 668.0309448242188 19241.91015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676501 PEPMASS=355.065979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676501 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676501 SCANS=618 85.02926635742188 15194.4072265625 85.26763153076172 11343.171875 93.61102294921875 4373.1298828125 93.61843872070312 5959.57080078125 93.62946319580078 7684.92138671875 93.63523864746094 8232.765625 93.64193725585938 11672.6240234375 93.6565933227539 12933.63671875 93.68070220947266 8632.4853515625 93.68750762939453 6934.822265625 93.7069091796875 7121.95849609375 93.7274398803711 5485.1689453125 93.7341537475586 8050.6806640625 93.75360107421875 4328.82958984375 93.7607421875 5356.7880859375 93.787841796875 6343.439453125 95.01372528076172 13028.3203125 98.08497619628906 4189.70703125 113.02434539794922 138517.421875 114.21753692626953 4181.9677734375 115.20791625976562 3841.181640625 124.61199951171875 4004.025634765625 130.76779174804688 5303.1396484375 130.78009033203125 7500.15869140625 130.8023223876953 7777.12890625 130.82144165039062 7623.796875 130.85655212402344 4686.68408203125 130.86473083496094 4590.59228515625 130.8788299560547 5873.921875 130.92115783691406 8522.8447265625 135.0449676513672 125378.0625 138.71078491210938 4083.691162109375 160.03773498535156 3925.21728515625 168.22549438476562 4092.183349609375 175.0242156982422 130801.2421875 177.80270385742188 3598.645263671875 179.03448486328125 883280.875 184.6026611328125 4352.42041015625 192.19410705566406 4679.2587890625 195.34542846679688 8177.25634765625 195.36537170410156 10575.0068359375 195.3953094482422 7155.87353515625 195.41868591308594 8563.5595703125 195.46878051757812 4582.99609375 195.5192413330078 12168.3447265625 195.54409790039062 6073.84423828125 195.57186889648438 4671.64892578125 195.5983123779297 8388.83203125 195.68150329589844 5161.40869140625 199.9637908935547 8259.4970703125 206.227294921875 6926.95703125 234.9607696533203 5696.50537109375 256.5996398925781 3866.823486328125 261.0068054199219 8346.779296875 271.0224609375 11795.6865234375 273.8603210449219 3977.0654296875 283.86322021484375 14346.0654296875 323.0263366699219 4617.267578125 323.0723876953125 6303.5693359375 323.1387023925781 5536.94482421875 340.90814208984375 9603.3193359375 341.0720520019531 26669.134765625 341.1707763671875 4561.77001953125 353.9874572753906 10585.2265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676502 PEPMASS=711.139465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676502 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676502 SCANS=620 185.25518798828125 3953.718505859375 192.16744995117188 5916.3603515625 195.3254852294922 9410.1181640625 195.3457794189453 9112.0830078125 195.40042114257812 10083.490234375 195.42672729492188 5836.89111328125 195.4570770263672 6440.771484375 195.49281311035156 8026.04931640625 195.53924560546875 6035.6728515625 195.57586669921875 10784.0263671875 195.6571044921875 5001.3134765625 199.9626922607422 8477.060546875 206.22152709960938 6402.4599609375 231.02940368652344 4290.6240234375 232.67596435546875 4005.915283203125 242.6827850341797 5630.326171875 270.9848937988281 6583.4765625 271.00299072265625 4742.01171875 276.9189147949219 3842.02099609375 281.444091796875 5351.009765625 283.862060546875 15285.984375 296.7808837890625 4946.8798828125 300.7164306640625 4029.405029296875 322.8285827636719 4236.59912109375 322.8733825683594 4712.787109375 322.98773193359375 5370.09716796875 323.03802490234375 5874.30419921875 340.8988952636719 8618.7734375 341.0732116699219 24869.716796875 353.94464111328125 11010.0185546875 354.9388732910156 5813.08935546875 354.9557800292969 7848.47802734375 355.0658874511719 1424978.125 380.6814880371094 4584.74951171875 412.2486877441406 3985.99462890625 454.7760009765625 4015.16455078125 463.9991455078125 10989.3515625 481.7541809082031 7981.77783203125 565.2313842773438 5899.76953125 573.3287963867188 14117.21484375 617.5316772460938 4362.9267578125 633.1325073242188 7023.705078125 633.2105102539062 5377.04833984375 668.1558837890625 20300.759765625 669.4891357421875 4264.54931640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676503 PEPMASS=733.120361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676503 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676503 SCANS=634 192.13369750976562 5568.7880859375 195.28309631347656 7708.34521484375 195.29791259765625 6136.38671875 195.31350708007812 4557.0732421875 195.333740234375 7175.3564453125 195.35482788085938 6858.9736328125 195.36575317382812 5828.890625 195.39608764648438 7912.08837890625 195.43984985351562 7845.3212890625 195.4886016845703 8352.833984375 195.5055389404297 5377.6494140625 195.52015686035156 4829.033203125 195.56910705566406 4364.2626953125 195.58660888671875 6239.216796875 195.64930725097656 4359.44482421875 199.1221160888672 5781.59033203125 199.96351623535156 10861.68359375 206.22291564941406 5900.3134765625 260.99920654296875 6670.71630859375 270.9412841796875 8983.0087890625 281.9427795410156 4915.25634765625 283.86236572265625 13978.0029296875 298.43511962890625 4247.16748046875 319.5006103515625 4340.39111328125 322.9573974609375 5235.9853515625 323.0878601074219 6791.36865234375 340.8963317871094 10375.92578125 341.00335693359375 4616.7509765625 341.11492919921875 22790.544921875 341.15985107421875 5407.6982421875 341.23388671875 4577.6796875 353.8753356933594 13441.8330078125 367.8138732910156 4836.62255859375 377.0480651855469 202127.015625 383.39654541015625 4128.755859375 463.9992370605469 10118.8017578125 481.6700134277344 5549.15478515625 496.0061950683594 4085.346923828125 573.2117309570312 13492.8759765625 668.1583862304688 20029.591796875 668.4210815429688 5179.654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676504 PEPMASS=355.066223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676504 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676504 SCANS=600 85.0295181274414 12337.83203125 85.26079559326172 4791.140625 85.26718139648438 15026.900390625 92.7796401977539 4430.357421875 93.65894317626953 6643.30078125 93.66521453857422 5032.203125 93.68619537353516 11368.9619140625 93.69861602783203 5074.42626953125 93.71768951416016 7855.990234375 93.72337341308594 10745.4970703125 93.73916625976562 10576.1494140625 93.7569580078125 6122.70068359375 93.76521301269531 6291.87353515625 93.78385925292969 8530.447265625 93.8009033203125 5152.0498046875 93.81243133544922 6311.02490234375 93.8259048461914 4326.5498046875 95.0138931274414 11450.689453125 113.0243911743164 201381.546875 124.10186767578125 3778.482421875 130.8406219482422 4835.41650390625 130.84742736816406 9054.4287109375 130.86944580078125 5082.3564453125 130.88966369628906 10291.52734375 130.91339111328125 7104.416015625 130.9248809814453 7330.9599609375 130.9464111328125 5253.51611328125 130.9562225341797 6181.79541015625 131.0614471435547 3858.240234375 131.13583374023438 4152.5712890625 135.04493713378906 171181.484375 143.53941345214844 4123.8076171875 146.99539184570312 3925.759521484375 149.05238342285156 3892.85498046875 175.02442932128906 182345.25 179.0345458984375 1218863.125 179.0537872314453 5214.23388671875 179.05859375 4805.54296875 186.0589141845703 3655.3427734375 192.1375274658203 4841.0107421875 195.43991088867188 8865.8720703125 195.4585723876953 7827.28515625 195.52383422851562 10023.2978515625 195.5581817626953 8776.3271484375 195.5779266357422 10379.7080078125 195.62257385253906 9756.40625 195.65321350097656 5353.45703125 195.7018280029297 9036.935546875 195.7274169921875 4408.56689453125 199.12619018554688 7698.78271484375 199.96681213378906 10080.1943359375 206.22500610351562 5907.28662109375 261.0061340332031 7183.046875 270.9649353027344 6295.1015625 273.61041259765625 4499.1572265625 276.1912841796875 3944.734375 278.78594970703125 4241.29541015625 280.6518249511719 3871.249267578125 283.86285400390625 14484.8798828125 323.1971435546875 5701.41064453125 323.2667541503906 5399.5693359375 323.3254699707031 4654.91064453125 323.40191650390625 5451.9130859375 337.0563049316406 7416.0 340.90679931640625 10033.8251953125 341.0107421875 4730.47021484375 341.068603515625 27296.384765625 353.5606384277344 4541.787109375 353.9300842285156 7853.4521484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676505 PEPMASS=711.139648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676505 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676505 SCANS=602 192.0625457763672 5962.29638671875 192.0861053466797 4131.681640625 193.57752990722656 3901.721923828125 195.3962860107422 5308.220703125 195.42567443847656 4836.32177734375 195.44017028808594 6338.46337890625 195.47332763671875 9811.7587890625 195.52952575683594 5476.7490234375 195.5481414794922 6235.51513671875 195.56698608398438 7008.92041015625 195.59751892089844 7322.68310546875 195.65518188476562 4920.88330078125 195.67349243164062 6457.75732421875 195.69688415527344 4673.46142578125 195.7323760986328 5420.1220703125 195.76979064941406 3323.03466796875 195.77442932128906 3309.5 195.8199005126953 4347.58984375 199.12744140625 6338.78955078125 199.9670867919922 9568.4296875 206.2249755859375 4990.45654296875 210.2027587890625 3617.222900390625 219.6331024169922 3463.24072265625 231.88108825683594 3814.769287109375 234.6658477783203 3738.090087890625 261.00274658203125 8731.0810546875 270.872314453125 7804.90380859375 281.8741455078125 3992.3056640625 282.2373352050781 4699.7626953125 283.86199951171875 13696.8642578125 317.6629638671875 4323.955078125 323.34332275390625 6275.96142578125 340.90155029296875 11261.5986328125 341.08575439453125 28537.130859375 341.1903381347656 6020.0732421875 353.7337341308594 5305.4677734375 353.7955322265625 9054.2421875 355.0661315917969 1079429.25 377.30706787109375 4078.347900390625 384.48223876953125 4754.8349609375 440.197265625 4410.42431640625 464.0021057128906 10264.37890625 475.0605163574219 7306.6259765625 481.5440368652344 5638.29833984375 554.9016723632812 4158.150390625 573.0897827148438 9833.01171875 633.5047607421875 7965.84130859375 633.6800537109375 3687.945068359375 633.8206787109375 4739.89111328125 634.2323608398438 4480.44921875 668.167724609375 19997.775390625 684.1176147460938 4199.68603515625 694.15283203125 3855.385986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676506 PEPMASS=733.12146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676506 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676506 SCANS=621 192.11880493164062 9087.8486328125 195.3902130126953 4304.3759765625 195.41000366210938 9022.9970703125 195.42575073242188 3901.15283203125 195.44891357421875 7557.1015625 195.48342895507812 7625.04541015625 195.50680541992188 6653.8603515625 195.52882385253906 6120.96484375 195.55177307128906 6360.81494140625 195.56956481933594 8620.8974609375 195.60365295410156 7294.78662109375 195.65684509277344 6653.8046875 195.68211364746094 5526.23681640625 195.735107421875 3764.1806640625 195.7606201171875 3993.262939453125 196.19174194335938 3650.782470703125 199.123779296875 6202.43359375 199.96697998046875 8698.7099609375 206.2154998779297 4462.21484375 206.23587036132812 4758.26025390625 217.9410400390625 3538.389404296875 234.4922332763672 4624.32763671875 235.01168823242188 5238.61669921875 270.9186096191406 9873.908203125 281.02093505859375 4770.36865234375 281.5586853027344 5268.70654296875 283.86224365234375 19461.265625 285.83087158203125 3639.45751953125 322.99200439453125 6649.18359375 323.139892578125 5754.39892578125 333.05767822265625 5357.71142578125 340.88726806640625 9510.7685546875 341.1080322265625 27585.345703125 341.22247314453125 6240.06298828125 350.2917785644531 3715.537841796875 353.854248046875 11717.6689453125 372.54718017578125 4640.4619140625 377.0480651855469 400194.5625 392.0135498046875 4008.131591796875 421.5081787109375 4636.34423828125 459.6763610839844 4509.95166015625 463.98797607421875 12164.171875 476.6025085449219 4565.63427734375 481.6341552734375 9571.34765625 495.7774353027344 4452.00927734375 557.077880859375 8815.9873046875 565.2843017578125 5232.3515625 573.1864624023438 14370.6044921875 574.8765258789062 5087.51611328125 593.25927734375 3958.562255859375 667.8602294921875 4643.6953125 668.1382446289062 17648.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676507 PEPMASS=355.06601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676507 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676507 SCANS=601 85.02955627441406 190460.34375 85.2619400024414 13428.15625 85.26632690429688 17292.96484375 88.88057708740234 6944.9365234375 93.64900207519531 8731.15625 93.6558609008789 10867.9453125 93.67398071289062 23391.17578125 93.6868667602539 20020.2421875 93.70653533935547 22518.47265625 93.71184539794922 13660.6650390625 93.72647094726562 11686.294921875 93.74213409423828 11416.5087890625 93.75325012207031 13018.1591796875 93.76873016357422 12792.0703125 93.7796859741211 9455.828125 93.78546142578125 7027.958984375 93.7955093383789 7023.2578125 93.82211303710938 6712.81298828125 95.01390838623047 146636.375 100.67940521240234 8793.3291015625 103.00379180908203 41218.93359375 113.02442932128906 1909755.625 114.4837417602539 6934.1806640625 117.01933288574219 9951.9267578125 129.01914978027344 26077.6796875 130.81211853027344 7381.1376953125 130.82373046875 12511.7880859375 130.83502197265625 16885.5703125 130.85797119140625 9354.025390625 130.8670196533203 11241.76953125 130.8765869140625 12830.8515625 130.92291259765625 11909.8818359375 130.93783569335938 6579.75634765625 130.95230102539062 9318.9501953125 130.964599609375 6507.91455078125 131.08460998535156 7453.94384765625 134.0369873046875 41355.24609375 135.04498291015625 1470619.25 141.20655822753906 7239.35595703125 157.01426696777344 31351.185546875 167.024169921875 7768.76904296875 173.35736083984375 8693.06640625 175.02464294433594 1728812.375 175.0523223876953 7123.01025390625 175.05697631835938 7533.87060546875 178.87991333007812 16018.4853515625 178.88607788085938 29203.322265625 178.95901489257812 36253.9765625 178.96585083007812 53281.37109375 178.98056030273438 58978.90234375 178.98757934570312 63955.62109375 179.002197265625 74482.5625 179.00958251953125 62437.6953125 179.0178985595703 38937.4453125 179.03457641601562 11309754.0 179.06027221679688 69776.2109375 179.067138671875 83155.375 179.15443420410156 20570.724609375 179.16136169433594 30760.029296875 179.73472595214844 15432.9130859375 192.08470153808594 17703.986328125 194.28309631347656 6549.0751953125 195.40420532226562 11908.234375 195.4281005859375 13768.6611328125 195.4842987060547 18788.748046875 195.50332641601562 16067.3662109375 195.5633087158203 11950.8310546875 195.5865478515625 19358.13671875 195.6648712158203 13446.916015625 195.6977996826172 7766.8857421875 195.7216796875 8650.6640625 195.8211669921875 7072.65673828125 196.3155517578125 6564.0712890625 199.13624572753906 12443.6259765625 199.9818572998047 12038.919921875 206.25631713867188 6535.3212890625 235.07955932617188 7598.35400390625 239.21900939941406 6778.81591796875 260.9753112792969 9592.7626953125 270.87078857421875 18844.193359375 271.9866027832031 7471.5048828125 280.8812255859375 6663.11083984375 281.9025573730469 7719.05322265625 283.8628845214844 27608.537109375 293.0642395019531 14300.86328125 311.0758972167969 11412.1552734375 319.51788330078125 6317.82861328125 323.1736755371094 9045.37109375 323.2602844238281 9584.6396484375 338.66131591796875 8433.318359375 340.8659362792969 8875.48828125 341.06451416015625 46048.5078125 353.78985595703125 24648.873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676508 PEPMASS=711.139221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676508 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676508 SCANS=600 192.15219116210938 6482.40673828125 195.4030303955078 4753.56103515625 195.42300415039062 5776.88623046875 195.44439697265625 9309.0791015625 195.47879028320312 7744.4833984375 195.52737426757812 6090.99951171875 195.5717315673828 9511.76171875 195.60240173339844 8965.8681640625 195.6693572998047 10948.6142578125 195.74903869628906 5508.30078125 195.82484436035156 4904.0654296875 199.97976684570312 9217.9833984375 202.0442657470703 3604.6865234375 206.194580078125 3811.4501953125 206.2058868408203 3526.787353515625 214.09432983398438 4796.03271484375 228.674072265625 4351.56787109375 234.69009399414062 3789.720947265625 235.1301727294922 3733.572509765625 260.9848937988281 5814.82861328125 266.6374816894531 5414.18310546875 270.96343994140625 9556.6923828125 273.6126708984375 4934.84716796875 275.3037109375 3603.8583984375 279.01397705078125 4601.79345703125 279.83917236328125 4264.59814453125 281.5903015136719 5366.109375 283.8634948730469 14548.63671875 323.0335388183594 6083.46240234375 323.2171630859375 6226.8623046875 323.4459533691406 4438.828125 323.489990234375 5849.345703125 340.8702392578125 6815.37548828125 341.0627746582031 30227.19921875 349.5101013183594 4428.3125 353.91241455078125 15332.9443359375 355.0661315917969 573968.9375 384.4517822265625 4198.044921875 463.9591064453125 11055.626953125 481.7153015136719 10163.01953125 501.35260009765625 4283.6435546875 506.91607666015625 4911.00146484375 565.3693237304688 6571.3203125 573.278076171875 17657.494140625 622.7288818359375 3993.3935546875 633.4862670898438 5810.46337890625 633.8025512695312 4799.84423828125 668.1068115234375 20905.75 699.7402954101562 4163.94873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676509 PEPMASS=733.118652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676509 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676509 SCANS=615 191.744384765625 4299.04296875 192.15219116210938 5664.8720703125 195.4279327392578 10710.9287109375 195.435791015625 10115.3203125 195.51258850097656 10003.3154296875 195.5284423828125 4494.5859375 195.58163452148438 8098.5185546875 195.59664916992188 4905.88525390625 195.65869140625 5674.94384765625 195.73655700683594 5600.822265625 199.1389617919922 6124.85888671875 199.98040771484375 8574.0771484375 202.3205108642578 4029.697509765625 206.2119598388672 4812.64990234375 235.0361328125 4438.1943359375 260.982666015625 6340.5390625 270.8988037109375 4682.61962890625 270.9617919921875 11314.130859375 279.085205078125 4275.26904296875 280.5968322753906 4685.81201171875 281.0462646484375 4538.11669921875 282.5994567871094 4560.41015625 283.8638000488281 15099.0400390625 306.7970886230469 3918.3642578125 323.0336608886719 5219.255859375 323.1944885253906 8482.5224609375 323.3733215332031 5737.40185546875 340.8827209472656 7780.72412109375 341.0511169433594 7094.1044921875 341.11053466796875 26527.56640625 341.1744384765625 5395.1220703125 341.2145690917969 5835.17138671875 349.0066223144531 5175.31494140625 353.9083251953125 14286.6357421875 377.0477294921875 356593.0 392.9908752441406 4430.93115234375 410.4521789550781 4666.7412109375 463.9789733886719 10884.6494140625 475.043212890625 7375.59716796875 481.7127990722656 9749.421875 537.8568115234375 3823.23974609375 557.0734252929688 9651.224609375 571.3555908203125 4476.361328125 573.2689819335938 10421.5927734375 668.1248168945312 21524.806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676510 PEPMASS=355.067719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676510 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676510 SCANS=613 85.02986145019531 68124.046875 85.19754791259766 5327.89306640625 85.20410919189453 11398.9033203125 85.30280303955078 4799.45751953125 86.23518371582031 3620.5810546875 91.17169189453125 4308.63134765625 94.22119903564453 8463.9365234375 94.22711944580078 9250.0830078125 94.25220489501953 13845.05859375 94.2607192993164 6793.83447265625 94.26802825927734 8801.078125 94.28726196289062 4617.2431640625 94.29611206054688 7283.98876953125 94.3055648803711 6641.48681640625 94.32392883300781 7425.62353515625 94.3519058227539 5500.7421875 94.3788070678711 5566.92626953125 95.01427459716797 48079.28515625 99.00851440429688 5598.13623046875 103.00395202636719 22918.896484375 113.0247573852539 651988.1875 117.01950073242188 4666.0009765625 121.14128875732422 3971.058837890625 129.02020263671875 7395.4453125 131.59056091308594 5889.6064453125 131.6222686767578 6095.01171875 131.63429260253906 13633.3154296875 131.64926147460938 5018.52294921875 131.67974853515625 4943.591796875 131.69053649902344 4928.6142578125 131.7033233642578 6570.27294921875 131.7198944091797 10445.380859375 131.75054931640625 4487.06640625 131.76194763183594 6080.78564453125 134.03683471679688 10683.826171875 135.04537963867188 519196.25 136.18580627441406 3962.175537109375 149.51129150390625 3768.412109375 157.0138702392578 12880.388671875 173.5009765625 4500.7099609375 175.02513122558594 603419.375 178.9593505859375 16550.9921875 178.9661407470703 13678.123046875 178.9883270263672 17201.162109375 178.9952850341797 29308.3515625 179.00244140625 22942.9296875 179.01768493652344 11901.3330078125 179.03514099121094 3866221.0 179.05360412597656 8930.365234375 179.06015014648438 18894.001953125 179.0968780517578 21513.6953125 179.10377502441406 11526.6416015625 180.3199920654297 4529.33740234375 191.08651733398438 11921.3505859375 191.10638427734375 15949.822265625 191.11721801757812 16028.4375 192.23907470703125 4789.27587890625 196.62130737304688 11212.587890625 196.6490020751953 7006.52880859375 196.70603942871094 9340.755859375 196.77259826660156 9964.849609375 196.81158447265625 7246.0576171875 196.85299682617188 8282.7822265625 196.87460327148438 5081.6279296875 196.93206787109375 6928.83447265625 199.11997985839844 5866.4638671875 199.9467315673828 6833.71630859375 202.9748077392578 3852.08984375 206.1712188720703 5363.32373046875 210.54373168945312 4478.16748046875 260.93524169921875 7461.86669921875 271.1015625 9535.119140625 271.1256408691406 5747.69482421875 283.8636169433594 20183.765625 293.0688171386719 6094.04931640625 302.7733459472656 4357.83203125 308.4099426269531 4082.912109375 324.9990234375 5393.806640625 325.1607360839844 6832.94384765625 325.2889709472656 5089.13916015625 337.0559997558594 7731.04736328125 340.81640625 29659.927734375 340.856201171875 7378.1552734375 340.91058349609375 7502.77587890625 354.0852355957031 10428.66015625 354.1357116699219 7637.27685546875 354.18304443359375 6380.30810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676511 PEPMASS=711.1427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676511 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676511 SCANS=592 192.28292846679688 7717.0263671875 196.59564208984375 6072.169921875 196.62078857421875 8049.55859375 196.63674926757812 7514.9833984375 196.6588592529297 4682.580078125 196.67160034179688 5335.50341796875 196.72213745117188 7603.24365234375 196.74148559570312 5944.53515625 196.77120971679688 4202.5703125 196.794189453125 9884.1650390625 196.87472534179688 8894.0947265625 196.95468139648438 4746.6884765625 197.03662109375 4711.970703125 199.12107849121094 7355.04248046875 199.94432067871094 10223.7451171875 206.1605682373047 5684.2646484375 209.98712158203125 3827.96533203125 263.9596252441406 3925.75341796875 265.5749816894531 4003.496337890625 271.1468811035156 11778.39453125 273.6130065917969 4339.8408203125 274.9491271972656 3830.501220703125 282.0774841308594 3487.177001953125 283.862548828125 14769.4345703125 325.1280822753906 5803.380859375 325.3336486816406 4783.61279296875 340.79791259765625 11150.23828125 341.00299072265625 4220.267578125 341.0567626953125 4221.86474609375 341.1585388183594 11333.6181640625 341.1954040527344 20053.666015625 354.1535949707031 11428.1787109375 355.0672607421875 628319.4375 463.8663024902344 10703.6318359375 482.0428771972656 8982.4443359375 517.85888671875 3936.18701171875 565.583740234375 6239.14697265625 573.662353515625 16251.568359375 637.3491821289062 6592.9482421875 667.9675903320312 21474.005859375 685.7918701171875 4155.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006676512 PEPMASS=733.124634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676512 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676512 SCANS=608 191.0899200439453 7434.65087890625 191.1002197265625 8813.609375 191.11912536621094 9669.3779296875 191.13352966308594 5519.8837890625 191.14366149902344 6271.966796875 192.2713623046875 6623.14990234375 195.06707763671875 4561.71923828125 196.5914306640625 4330.5439453125 196.61402893066406 4231.32470703125 196.63629150390625 7947.48046875 196.6675567626953 11965.6953125 196.69308471679688 4811.1669921875 196.71726989746094 7934.70166015625 196.7406768798828 5207.6845703125 196.75950622558594 3371.738037109375 196.78701782226562 8375.2822265625 196.8272705078125 6255.990234375 196.84759521484375 6597.08544921875 196.8697052001953 6314.505859375 196.92892456054688 4988.70703125 196.95384216308594 4270.9853515625 196.98703002929688 3885.1328125 197.0098876953125 3455.3388671875 197.024658203125 4839.5341796875 199.1187744140625 5055.54248046875 199.94784545898438 9392.828125 206.1732635498047 6356.69091796875 221.1602325439453 4600.26220703125 236.8825225830078 5137.22265625 250.512939453125 4102.19970703125 257.9761962890625 4721.92041015625 260.9383239746094 6841.31640625 262.66595458984375 3506.572509765625 271.1320495605469 12361.7822265625 279.0318908691406 3573.331298828125 280.4554748535156 5595.0146484375 283.86273193359375 15515.703125 325.0067443847656 5094.66015625 325.19561767578125 4644.8515625 325.3005676269531 3460.88427734375 325.3223876953125 4359.89892578125 339.7192077636719 3970.459228515625 340.60247802734375 4942.083984375 340.8147888183594 9533.9833984375 341.01141357421875 6345.6845703125 341.1144714355469 26455.369140625 341.21783447265625 5338.8017578125 353.1257629394531 5037.1064453125 354.1311950683594 12954.10546875 377.04949951171875 395826.125 463.8858947753906 8979.6181640625 482.0164794921875 7968.5888671875 533.0011596679688 3744.043701171875 557.0751342773438 9046.7763671875 573.6328735351562 16867.4609375 585.8244018554688 3922.80078125 628.024658203125 4406.80712890625 637.3568115234375 4718.365234375 637.8574829101562 5072.43310546875 667.9970092773438 22626.62890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676513 PEPMASS=355.067719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676513 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676513 SCANS=581 85.02999114990234 11439.609375 85.24502563476562 3961.9501953125 85.25556945800781 4827.95947265625 85.26039123535156 7124.44775390625 85.26776885986328 11488.23046875 85.2820816040039 5564.9072265625 85.41205596923828 4804.17919921875 93.60910034179688 3887.421875 94.28726196289062 8984.0791015625 94.30184936523438 8285.3046875 94.31407165527344 19926.03125 94.3276596069336 6228.34033203125 94.3616943359375 3696.682861328125 94.36778259277344 7935.30810546875 94.3738021850586 5469.79931640625 94.39268493652344 9020.1123046875 94.41998291015625 7672.6982421875 94.446533203125 4279.57275390625 103.00392150878906 30971.88671875 113.02483367919922 1218201.5 113.03343200683594 6197.390625 115.26202392578125 4131.802734375 117.01970672607422 10771.5615234375 129.01937866210938 12863.9072265625 131.2181854248047 6340.3974609375 131.675048828125 7074.7724609375 131.72080993652344 13572.353515625 131.7435302734375 6077.162109375 131.7665252685547 4937.0537109375 131.80870056152344 9066.6103515625 131.85263061523438 4897.595703125 134.03753662109375 20730.0234375 135.0454864501953 901997.9375 149.6888427734375 4582.908203125 153.93051147460938 5256.56689453125 157.01461791992188 16068.04296875 166.99391174316406 5851.4267578125 174.9948272705078 4615.8681640625 175.02532958984375 1062471.5 178.3396759033203 6139.1552734375 178.34385681152344 5509.91259765625 178.8654022216797 9381.2236328125 178.87222290039062 14505.041015625 178.93035888671875 22225.564453125 178.93719482421875 20508.435546875 178.9520263671875 28626.1796875 178.95919799804688 24789.134765625 178.9663543701172 31809.330078125 178.9736785888672 29307.173828125 178.9807586669922 37385.45703125 178.99542236328125 50873.44140625 179.0024871826172 44168.0703125 179.0174102783203 14155.9833984375 179.0352020263672 6955965.5 179.05221557617188 25645.2734375 179.06040954589844 46227.25 179.06781005859375 48941.5625 179.07489013671875 36215.734375 179.16929626464844 19700.484375 179.17611694335938 11478.3408203125 190.50306701660156 4068.2275390625 192.28411865234375 8350.8740234375 196.7517547607422 17011.681640625 196.7884521484375 7192.681640625 196.83599853515625 10725.66796875 196.91334533691406 14223.607421875 196.99488830566406 10762.4541015625 197.07151794433594 5462.43505859375 197.15469360351562 3700.36767578125 199.12640380859375 6565.6455078125 199.95468139648438 7615.57568359375 205.67430114746094 3553.6533203125 260.9311218261719 6723.376953125 260.9980163574219 4784.572265625 271.14990234375 13798.36328125 273.6098327636719 6232.4404296875 283.8630065917969 18746.28125 287.9512939453125 4215.947265625 293.0671691894531 13312.375 323.6028747558594 4410.26171875 325.20135498046875 5215.3466796875 325.38018798828125 7807.47021484375 340.7491149902344 5240.33447265625 340.8053283691406 11905.5576171875 341.06732177734375 20878.294921875 341.12109375 8403.1640625 354.1559143066406 13495.7802734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676514 PEPMASS=711.142517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676514 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676514 SCANS=569 192.2790069580078 6258.45703125 196.7122802734375 9804.4375 196.72755432128906 10271.71875 196.78964233398438 10784.71484375 196.8859100341797 8199.4375 196.96932983398438 10195.724609375 197.12612915039062 3886.894287109375 199.441162109375 3534.846923828125 199.9543914794922 10388.3984375 206.17442321777344 4875.048828125 206.18968200683594 4173.2255859375 221.38525390625 3836.091064453125 226.4271697998047 4367.65380859375 227.8513946533203 4079.206787109375 243.0939178466797 3821.297119140625 251.10011291503906 4909.1669921875 253.68263244628906 4047.54931640625 260.9450378417969 6164.06494140625 271.1412658691406 10678.802734375 283.8315124511719 3560.676025390625 283.86273193359375 16302.1064453125 324.681884765625 4273.3916015625 325.2895812988281 6549.537109375 325.33319091796875 5956.0625 340.822021484375 7385.75390625 340.9904479980469 3996.409423828125 341.0517883300781 28719.466796875 354.1401062011719 12646.27734375 355.0672607421875 935739.625 382.70953369140625 4817.4345703125 410.7157897949219 4632.68017578125 441.1046447753906 4781.68505859375 463.8927917480469 10557.0986328125 475.2961730957031 6153.41455078125 479.32232666015625 4143.19775390625 482.03350830078125 5693.16259765625 507.81756591796875 4336.7451171875 573.6542358398438 19492.19921875 589.5404052734375 4140.47216796875 637.2139282226562 4529.4443359375 667.9284057617188 4740.1044921875 668.0074462890625 17504.576171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676515 PEPMASS=733.123413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676515 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676515 SCANS=583 192.2847442626953 8475.7099609375 196.71754455566406 10896.490234375 196.7305908203125 10371.279296875 196.8043975830078 9938.83984375 196.83956909179688 4342.2822265625 196.85537719726562 6249.1953125 196.87539672851562 10544.853515625 196.92623901367188 6001.0224609375 196.95359802246094 6094.64892578125 197.02301025390625 5704.84521484375 197.09202575683594 3380.6845703125 199.95582580566406 7701.95263671875 206.1730499267578 4865.6875 217.0338134765625 3715.781494140625 250.53382873535156 4077.68896484375 271.15167236328125 10580.3974609375 279.06585693359375 4620.34716796875 281.1670227050781 4535.2783203125 281.9225158691406 4658.416015625 283.8628234863281 17133.57421875 295.50640869140625 4649.208984375 325.33489990234375 5414.58740234375 325.36968994140625 3995.15576171875 325.5395202636719 5487.6904296875 340.8143310546875 9724.17578125 341.065185546875 7542.33251953125 341.10186767578125 25706.1171875 354.1570739746094 11625.8955078125 371.9989013671875 4424.5810546875 377.04962158203125 449760.9375 410.73297119140625 4966.45458984375 463.88775634765625 12312.509765625 475.2559814453125 7139.0390625 482.04241943359375 10137.962890625 553.07275390625 5859.0 557.080078125 15097.4599609375 573.6813354492188 13987.291015625 637.6500854492188 4725.57177734375 667.9937744140625 21041.375 675.7327880859375 4376.00830078125 684.3606567382812 6521.765625 732.54150390625 4690.8876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676516 PEPMASS=355.067719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676516 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676516 SCANS=597 85.02983093261719 127573.9765625 85.25862121582031 6907.55517578125 85.27336120605469 9216.6845703125 85.28633117675781 6788.98291015625 88.03975677490234 4119.11279296875 94.17955017089844 5211.4599609375 94.18456268310547 7306.439453125 94.20966339111328 14949.923828125 94.22037506103516 5239.6435546875 94.22984313964844 10830.732421875 94.23596954345703 8019.40283203125 94.24198150634766 7703.58935546875 94.24613952636719 4282.48095703125 94.26100158691406 4127.84326171875 94.27458953857422 4350.75048828125 94.2841796875 9440.099609375 94.29338836669922 5004.732421875 94.31044006347656 8789.4521484375 94.31967163085938 5763.4453125 94.33625793457031 5677.4052734375 94.36235809326172 4604.37744140625 94.41632843017578 4319.421875 95.01422882080078 85722.75 95.2098159790039 4350.42333984375 97.52958679199219 3825.925537109375 99.0086898803711 8178.85400390625 103.00399017333984 33843.31640625 103.20442199707031 3986.83349609375 110.15789794921875 4367.37353515625 110.53771209716797 4788.8955078125 113.0248031616211 1088674.125 113.03727722167969 8040.63671875 113.04047393798828 4481.09912109375 115.20350646972656 4684.79638671875 117.02009582519531 9878.431640625 120.00247955322266 4244.23583984375 129.0203094482422 7240.69384765625 130.618896484375 5280.40380859375 131.56539916992188 6229.3701171875 131.57470703125 12085.19921875 131.59707641601562 6456.2666015625 131.617919921875 7328.05224609375 131.65216064453125 7502.306640625 131.66586303710938 8126.8330078125 131.68287658691406 4135.8974609375 131.69418334960938 4850.72314453125 131.82090759277344 5135.33740234375 134.03756713867188 19463.35546875 135.0454559326172 892213.4375 157.01394653320312 14773.203125 175.02528381347656 1045660.75 178.34133911132812 5622.7890625 178.35174560546875 4871.154296875 178.95924377441406 28811.986328125 178.96632385253906 22247.931640625 178.97366333007812 37067.33984375 178.98072814941406 27805.330078125 178.9954071044922 46322.921875 179.00279235839844 45181.734375 179.0096435546875 36978.71875 179.0167694091797 20389.775390625 179.03515625 6563130.0 179.0603790283203 46534.02734375 179.06759643554688 41230.63671875 179.08229064941406 36285.2734375 179.08953857421875 40887.5703125 179.09658813476562 24486.02734375 179.10394287109375 31340.474609375 179.11134338378906 23316.771484375 179.11831665039062 26239.728515625 191.51065063476562 4271.6962890625 192.26536560058594 7528.71337890625 196.43247985839844 4971.06005859375 196.5138702392578 5443.16552734375 196.5338897705078 12889.2568359375 196.5713348388672 7268.99951171875 196.58567810058594 4429.130859375 196.6077423095703 10196.794921875 196.65492248535156 3735.746337890625 196.6694793701172 8261.20703125 196.69839477539062 7035.60107421875 196.731689453125 4879.90771484375 196.75054931640625 7283.86328125 196.7814483642578 4528.21923828125 198.18609619140625 4724.72998046875 199.96266174316406 11694.515625 206.17135620117188 7233.83251953125 208.92652893066406 4052.467529296875 255.67300415039062 5383.376953125 260.9346618652344 9351.4755859375 271.1246643066406 14348.92578125 280.1517028808594 3818.448974609375 281.43963623046875 4291.1328125 283.8647155761719 17724.25 293.07000732421875 7676.34375 308.73797607421875 4400.41064453125 311.0783996582031 5727.755859375 323.8795166015625 4599.97900390625 324.87799072265625 6058.46875 325.003173828125 7838.4326171875 325.1606750488281 4307.44677734375 325.18865966796875 5161.826171875 340.813720703125 10682.7724609375 341.0945739746094 26679.16796875 354.1211242675781 12017.1103515625 364.6548767089844 5432.33447265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676517 PEPMASS=711.145996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676517 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676517 SCANS=584 192.27110290527344 7148.35595703125 196.5206756591797 4641.77490234375 196.54147338867188 9717.8564453125 196.62490844726562 8184.94140625 196.64785766601562 6465.34326171875 196.6777801513672 4003.6142578125 196.697998046875 8397.1318359375 196.77548217773438 5854.8154296875 196.79685974121094 5335.02734375 196.8426971435547 4057.55859375 196.8562774658203 3229.252197265625 199.13182067871094 4701.73486328125 199.9632110595703 6511.4306640625 206.1782684326172 4722.052734375 219.908935546875 4208.8134765625 256.5932922363281 3859.53271484375 260.941650390625 7705.611328125 271.1328125 10015.8515625 272.1557312011719 4298.095703125 273.61273193359375 4861.1357421875 274.4077453613281 3388.61328125 277.87994384765625 4355.9365234375 279.4189147949219 4277.86083984375 283.8620300292969 16218.0185546875 290.2998962402344 4082.486572265625 324.8655090332031 4578.89990234375 325.033447265625 6995.92431640625 325.1760559082031 5182.4267578125 327.4110107421875 3797.39013671875 340.82635498046875 10944.34765625 340.9907531738281 4903.44580078125 341.106689453125 24670.572265625 348.0905456542969 3956.333740234375 354.1397705078125 13479.4609375 354.816650390625 7678.1748046875 354.8354187011719 10983.611328125 354.8983154296875 9385.0224609375 354.9163513183594 16171.2265625 354.9587707519531 13826.34375 354.97698974609375 22243.1015625 355.06744384765625 2899462.5 355.2006530761719 13480.1376953125 355.2203674316406 14326.033203125 355.239990234375 15132.6552734375 463.9019775390625 10524.587890625 482.01904296875 8320.5458984375 565.5980224609375 6232.04345703125 573.6337890625 17657.1953125 637.0567016601562 9322.1865234375 637.529541015625 5315.75146484375 668.0157470703125 20062.90625 END IONS BEGIN IONS TITLE=CCMSLIB00006676518 PEPMASS=733.117981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Caffeic_acid_4B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Caffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=BSOMSDFTZKNUHY-ZYZFHZPYSA-N PUBMED=25171992.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676518 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676518 SCANS=598 191.09373474121094 7129.98095703125 191.10862731933594 10302.953125 191.12217712402344 6045.62548828125 191.13572692871094 4458.3955078125 191.14898681640625 4051.480224609375 192.00384521484375 3484.961181640625 192.2266387939453 5137.52978515625 196.52598571777344 6640.7265625 196.54879760742188 7983.78662109375 196.56117248535156 6578.10107421875 196.58348083496094 12764.57421875 196.60836791992188 6768.3857421875 196.64376831054688 8691.7470703125 196.66506958007812 5727.78076171875 196.70852661132812 9873.1875 196.78858947753906 8557.2802734375 196.87005615234375 7145.81884765625 199.13311767578125 6516.90478515625 199.96336364746094 9394.046875 206.17169189453125 5664.84033203125 260.9344482421875 6961.1650390625 271.0750732421875 7848.181640625 279.2624206542969 4704.9072265625 283.8630676269531 17839.583984375 324.8504638671875 5399.55615234375 325.06036376953125 6133.9296875 325.2070617675781 5174.46484375 339.0223388671875 5181.65966796875 340.81109619140625 6665.61328125 341.0987243652344 27031.49609375 354.0600280761719 8838.5498046875 377.0494689941406 418996.03125 384.51727294921875 5841.9423828125 463.887939453125 11233.30859375 473.8713073730469 3724.968017578125 475.3089904785156 4728.09375 481.9070739746094 6767.55322265625 551.050537109375 4699.4248046875 557.0794067382812 13115.5 573.51953125 10841.53515625 612.1002197265625 4225.08740234375 614.830078125 4216.45947265625 637.0971069335938 6965.63720703125 667.9957275390625 18260.474609375 684.4495849609375 6184.29638671875 717.0350341796875 4224.46240234375 718.346923828125 3984.68359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676519 PEPMASS=147.044785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676519 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676519 SCANS=1618 56.417362213134766 9816.0546875 56.42951583862305 21037.14453125 56.43235397338867 9206.0341796875 56.43601608276367 6930.2578125 56.44099044799805 26054.49609375 56.44855880737305 19101.283203125 56.454322814941406 10368.638671875 56.45722961425781 6123.0029296875 56.461883544921875 11029.517578125 56.46650314331055 25411.787109375 56.469581604003906 12481.259765625 56.472694396972656 7544.61181640625 56.47749710083008 18711.798828125 56.48219680786133 12728.033203125 56.484256744384766 12563.1826171875 56.48699951171875 16771.8515625 56.490909576416016 7722.1328125 56.49504852294922 8560.3125 56.49890899658203 18575.013671875 56.50447463989258 5082.90185546875 56.50782775878906 8855.6005859375 56.51074981689453 12735.6494140625 56.51723098754883 4759.798828125 56.520328521728516 5714.83544921875 56.5223388671875 5722.7587890625 56.524879455566406 9348.25390625 56.5267333984375 5305.28515625 56.53032684326172 6282.4443359375 56.537696838378906 7072.07373046875 56.53929901123047 7607.43994140625 56.54304122924805 5289.33740234375 56.54460144042969 3433.044921875 56.5521240234375 4539.23876953125 56.55499267578125 5458.677734375 56.56255340576172 4172.96240234375 60.405147552490234 3626.8740234375 67.68130493164062 3443.051025390625 72.47489929199219 9264.5068359375 72.48007202148438 6877.65869140625 72.4930648803711 18911.6484375 72.49754333496094 8406.2939453125 72.50370025634766 10443.564453125 72.5068130493164 3293.48046875 72.52278137207031 9144.58203125 72.52938079833984 11706.123046875 72.537353515625 6243.3720703125 72.54173278808594 15806.2880859375 72.54818725585938 7850.06591796875 72.55311584472656 8840.6298828125 72.55963134765625 5977.6318359375 72.56378173828125 6507.6630859375 72.57078552246094 10103.2294921875 72.57567596435547 10147.53125 72.58692932128906 8003.34033203125 72.59419250488281 5504.42578125 72.61204528808594 5952.04443359375 72.62273406982422 4646.89501953125 82.44212341308594 4381.38232421875 83.0799331665039 3603.027099609375 85.19087219238281 12038.7470703125 85.20194244384766 6940.86376953125 95.41508483886719 3594.439208984375 96.50984191894531 12004.908203125 96.51668548583984 9857.8046875 96.53688049316406 6196.51708984375 96.54669952392578 6500.4443359375 96.56436920166016 10459.5126953125 96.57489013671875 8478.787109375 96.58204650878906 5760.904296875 96.5868911743164 6195.14404296875 96.59770965576172 5128.64892578125 96.6125259399414 7477.22021484375 96.62745666503906 5171.52783203125 96.63862609863281 5498.02685546875 102.94868469238281 12348.537109375 103.05567169189453 9828.544921875 112.60990905761719 4520.25732421875 115.34577178955078 4881.3251953125 131.2572021484375 6542.7294921875 131.2728271484375 4194.974609375 134.7864532470703 5291.75 134.79698181152344 6353.029296875 134.83287048339844 8742.8984375 134.84219360351562 4915.84228515625 134.8726806640625 6719.36279296875 134.906982421875 7652.01513671875 134.93698120117188 4549.607421875 134.98043823242188 5066.4111328125 137.73080444335938 3534.37158203125 141.2816162109375 4203.95166015625 166.7602996826172 4711.29248046875 180.84214782714844 4579.20166015625 190.10995483398438 3995.115478515625 192.33828735351562 6472.7431640625 198.6830596923828 6444.9423828125 199.4572296142578 8198.013671875 201.34938049316406 5673.2783203125 201.4136505126953 8316.955078125 201.46664428710938 5255.8662109375 201.48828125 6471.78125 201.5192108154297 11380.7890625 201.54092407226562 5388.21484375 201.5572967529297 4712.927734375 201.60952758789062 5020.52294921875 201.6270294189453 5400.751953125 201.6370849609375 3552.687255859375 201.67288208007812 4596.1474609375 203.0512237548828 4392.6171875 205.89317321777344 6174.33154296875 260.5820617675781 7561.099609375 270.9277648925781 4766.05419921875 271.2257385253906 10323.876953125 271.8482360839844 4789.75 280.35687255859375 4024.287353515625 280.38360595703125 4120.29052734375 280.54010009765625 3892.2236328125 280.64642333984375 4308.7578125 280.8561706542969 4663.85498046875 283.86358642578125 12486.0341796875 285.5062255859375 3944.9111328125 291.6639404296875 3949.931884765625 301.6438293457031 3714.354736328125 332.7571716308594 4497.380859375 340.3533935546875 8348.2158203125 340.68780517578125 5873.48583984375 340.7420349121094 13866.955078125 340.7820739746094 18093.40625 354.25640869140625 12451.0244140625 377.4836730957031 4165.7509765625 380.7188720703125 4177.1328125 402.12603759765625 4809.65966796875 442.33380126953125 4132.4208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676520 PEPMASS=295.097015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676520 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676520 SCANS=1166 72.48554229736328 5406.93896484375 72.49852752685547 5122.07958984375 72.5055923461914 10936.7939453125 72.51722717285156 10438.9951171875 72.524169921875 27231.029296875 72.5289535522461 6423.2470703125 72.53138732910156 8202.2724609375 72.53472900390625 6468.70654296875 72.5381088256836 15186.38671875 72.5426254272461 6580.46484375 72.54519653320312 6507.732421875 72.5530776977539 8511.3115234375 72.56062316894531 8686.2421875 72.57120513916016 11724.1455078125 72.57904815673828 5969.98974609375 72.58968353271484 7574.84716796875 72.59188079833984 8673.16015625 72.60372924804688 4664.8525390625 72.60706329345703 6117.69580078125 72.60917663574219 6218.25537109375 72.6156997680664 3754.951171875 72.6268539428711 4552.52783203125 85.18907165527344 14237.818359375 96.5242691040039 4987.6357421875 96.53913879394531 7224.93798828125 96.55167388916016 16764.5703125 96.5667495727539 7943.11083984375 96.57347106933594 9375.4326171875 96.57994842529297 4361.33251953125 96.60858154296875 5282.412109375 96.62364196777344 6903.03076171875 96.6333236694336 5144.40380859375 96.6465835571289 5046.67578125 96.65052795410156 8608.66015625 96.73350524902344 3929.152099609375 103.05561065673828 21466.126953125 106.68152618408203 4368.35400390625 108.21480560302734 3910.09033203125 112.62779235839844 3966.484130859375 116.36660766601562 4315.1767578125 124.45228576660156 3785.869873046875 131.2517852783203 4620.609375 134.8453369140625 9537.0322265625 134.8648223876953 5293.0302734375 134.88063049316406 5609.18603515625 134.89027404785156 9923.8037109375 134.9368438720703 7198.34765625 134.94366455078125 6495.0966796875 135.0089111328125 4028.5576171875 136.44381713867188 4559.92626953125 147.0450439453125 26860.4140625 161.06431579589844 4695.21142578125 172.98255920410156 3661.78076171875 184.7438201904297 4597.24658203125 187.2088165283203 3589.220703125 192.3306427001953 5213.53564453125 198.68113708496094 7368.525390625 199.45945739746094 9271.7080078125 201.4126739501953 8817.76953125 201.42884826660156 9761.2451171875 201.4557342529297 6473.3271484375 201.48390197753906 5990.0498046875 201.5010223388672 11804.6591796875 201.51593017578125 7809.42333984375 201.55133056640625 5906.015625 201.5967559814453 8842.5625 201.61831665039062 5924.1142578125 201.63003540039062 4786.0498046875 201.6729736328125 4930.9580078125 205.1013946533203 13939.6416015625 205.8716583251953 6209.8154296875 207.1177520751953 164156.09375 210.56732177734375 4230.373046875 211.68836975097656 3821.0703125 251.1074676513672 474414.65625 254.20249938964844 3717.431396484375 260.55487060546875 9752.185546875 270.1067199707031 4614.3408203125 271.2220458984375 9684.4140625 277.0853271484375 9582.5859375 281.1024169921875 4493.93603515625 283.86248779296875 10818.3271484375 308.6844177246094 5627.6171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676521 PEPMASS=147.045212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676521 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676521 SCANS=1149 50.7254753112793 4326.77001953125 56.413177490234375 7428.92578125 56.4171257019043 10173.6982421875 56.421653747558594 7168.1142578125 56.425750732421875 15394.783203125 56.42887878417969 25213.837890625 56.43419647216797 8668.6328125 56.43688201904297 4743.021484375 56.44240188598633 21516.744140625 56.4462890625 19549.1796875 56.45142364501953 14447.1455078125 56.456153869628906 10320.1201171875 56.46197509765625 21264.25390625 56.47004318237305 15312.12109375 56.47504806518555 7854.5751953125 56.47747802734375 14240.892578125 56.48241424560547 9161.6240234375 56.486019134521484 10342.740234375 56.49013900756836 16318.173828125 56.4941291809082 7391.5625 56.497798919677734 7748.251953125 56.500553131103516 9323.7158203125 56.50288391113281 12464.3544921875 56.506134033203125 6672.39306640625 56.509849548339844 6262.11181640625 56.51333999633789 4670.80712890625 56.51551818847656 6803.3330078125 56.51823806762695 9724.138671875 56.521480560302734 5052.16650390625 56.53126907348633 5524.2841796875 56.54240417480469 6021.625 64.9311752319336 4364.462890625 68.5762939453125 3522.544921875 72.07368469238281 4507.66845703125 72.45191955566406 4963.3544921875 72.45703887939453 5661.30810546875 72.46338653564453 4843.154296875 72.47013854980469 7427.4140625 72.47584533691406 15229.25390625 72.48258972167969 6670.57958984375 72.49488067626953 17033.58984375 72.50066375732422 5484.3603515625 72.50667572021484 11953.87109375 72.51374053955078 7970.2177734375 72.51738739013672 9688.4814453125 72.52054595947266 7613.56640625 72.52297973632812 11255.7880859375 72.52959442138672 4117.5458984375 72.53421783447266 9890.1123046875 72.5416488647461 7940.83154296875 72.55139923095703 6994.638671875 72.5594482421875 12518.32421875 72.56510162353516 5678.28857421875 72.56814575195312 5892.46533203125 72.577880859375 6451.51171875 72.58297729492188 6736.99755859375 72.600830078125 5066.20166015625 73.07984924316406 4068.559814453125 85.17062377929688 4512.01953125 85.18060302734375 10988.208984375 85.19461822509766 4282.19287109375 87.29483795166016 3739.18017578125 89.07344818115234 4769.5537109375 94.4001235961914 3719.082275390625 96.48357391357422 7433.42529296875 96.4903564453125 7754.0380859375 96.4969711303711 4094.900634765625 96.51295471191406 11186.75 96.53080749511719 11498.189453125 96.5416030883789 6294.77587890625 96.55135345458984 6646.04052734375 96.55715942382812 4506.2744140625 96.57215118408203 7615.58251953125 96.58258056640625 8196.423828125 96.61256408691406 9144.97265625 102.94831085205078 14178.5380859375 103.02326202392578 4495.4208984375 103.02567291259766 8449.1796875 103.03821563720703 14892.3369140625 103.0417709350586 9219.236328125 103.04469299316406 7997.91455078125 103.05545043945312 1891101.0 103.0668716430664 11957.16015625 103.07001495361328 11217.9306640625 103.07340240478516 9249.54296875 103.07622528076172 10630.427734375 103.07972717285156 7257.81201171875 103.08260345458984 8190.77490234375 119.05042266845703 52919.703125 131.26747131347656 6046.6953125 134.75611877441406 6218.1259765625 134.80238342285156 6769.36376953125 134.8228759765625 11886.1953125 134.857666015625 6922.3671875 134.8870391845703 6176.01904296875 134.90878295898438 6118.7353515625 134.9420623779297 4456.6201171875 147.04481506347656 9341.2421875 157.46319580078125 4535.24951171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676522 PEPMASS=295.096893 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676522 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676522 SCANS=1169 72.49332427978516 7733.05126953125 72.4994125366211 10285.8125 72.50297546386719 12429.6357421875 72.51103210449219 11166.8955078125 72.51746368408203 12139.8203125 72.522705078125 15422.5791015625 72.52941131591797 6491.90380859375 72.5374755859375 14600.2685546875 72.54450988769531 6448.490234375 72.5478515625 11251.240234375 72.55715942382812 4984.22802734375 72.56412506103516 5708.01904296875 72.5743179321289 10658.25390625 72.58243560791016 7400.56005859375 72.59204864501953 10601.6650390625 72.59676361083984 4916.23291015625 72.60082244873047 5612.984375 72.61006927490234 6154.3701171875 72.62837982177734 4517.07958984375 73.40086364746094 4336.98095703125 80.73747253417969 3730.094970703125 81.5842514038086 3530.09521484375 85.1850357055664 6100.24267578125 85.19165802001953 13358.8857421875 85.20579528808594 4976.44140625 87.7060317993164 3761.390869140625 93.19194793701172 4317.9736328125 96.51971435546875 7955.56494140625 96.53118133544922 5882.97705078125 96.53983306884766 7017.4091796875 96.55035400390625 6210.103515625 96.57080841064453 10352.44921875 96.60079193115234 5522.20263671875 96.6281967163086 9988.935546875 96.63661193847656 3852.551025390625 96.64149475097656 6750.0380859375 96.65586853027344 8521.71484375 96.68397521972656 5760.5341796875 96.71131134033203 3924.147705078125 103.05541229248047 18878.552734375 110.53596496582031 4596.77783203125 127.16893005371094 3881.638427734375 131.2526397705078 5463.53271484375 134.83523559570312 6014.38916015625 134.84275817871094 8869.333984375 134.87350463867188 7604.19384765625 134.88880920410156 4916.30615234375 134.92633056640625 5406.3564453125 134.93756103515625 5941.49365234375 134.94700622558594 5255.2548828125 134.97044372558594 4776.54833984375 134.9833526611328 4804.40576171875 134.99412536621094 4627.8203125 136.26431274414062 3879.273193359375 147.0451202392578 24219.82421875 147.6219940185547 4033.570068359375 156.7812957763672 3806.016357421875 157.46449279785156 4194.43017578125 159.77505493164062 4165.66845703125 166.76011657714844 5286.44970703125 192.33282470703125 5305.36181640625 199.459716796875 9251.43359375 201.3986053466797 6213.75146484375 201.41586303710938 10607.201171875 201.45729064941406 9857.9169921875 201.4927520751953 7407.103515625 201.5089569091797 4790.939453125 201.53565979003906 4357.26904296875 201.54730224609375 3891.202880859375 201.56275939941406 5989.97021484375 201.58526611328125 6818.04345703125 201.6190185546875 6162.89453125 201.63082885742188 6051.76318359375 201.64234924316406 6286.27685546875 201.66799926757812 5254.80810546875 205.1022186279297 5740.89208984375 205.87770080566406 7689.24169921875 207.1177215576172 142189.46875 222.1006622314453 3989.10693359375 228.28387451171875 3658.322265625 251.10757446289062 415412.46875 257.1636962890625 3758.11474609375 260.562255859375 7182.794921875 271.2187194824219 10262.5751953125 275.5897521972656 5038.50244140625 277.08856201171875 8077.080078125 278.31207275390625 5534.7099609375 278.51263427734375 3999.868896484375 278.9742126464844 4620.5341796875 283.8619079589844 9541.9716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676523 PEPMASS=147.045059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676523 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676523 SCANS=1152 55.30165481567383 4122.98095703125 56.403968811035156 5384.5302734375 56.41030502319336 5778.27001953125 56.41291046142578 7149.513671875 56.41641616821289 7426.84619140625 56.41883087158203 11396.6416015625 56.42164611816406 18616.935546875 56.42449188232422 13657.4873046875 56.42879104614258 17362.830078125 56.43123245239258 12744.1962890625 56.43376159667969 17193.388671875 56.44076156616211 21356.98828125 56.4447135925293 9352.4111328125 56.448326110839844 13134.2236328125 56.4501953125 12269.3046875 56.45383834838867 10219.16015625 56.46061325073242 24253.462890625 56.46437454223633 15104.5693359375 56.46796798706055 7140.98779296875 56.47087860107422 13886.9111328125 56.478248596191406 13338.2939453125 56.483219146728516 17409.48046875 56.486568450927734 7697.75732421875 56.49111557006836 12054.16796875 56.49539566040039 10484.4404296875 56.50392150878906 10900.4326171875 56.507137298583984 11267.236328125 56.51634216308594 10232.7099609375 56.518951416015625 8716.7529296875 56.5286979675293 7715.8330078125 56.54119873046875 6766.72412109375 56.543514251708984 6464.671875 56.55396270751953 3569.199951171875 56.55587387084961 4741.115234375 57.18571853637695 3541.07177734375 61.56195068359375 3990.53369140625 71.310302734375 3753.230224609375 72.46308135986328 5710.02587890625 72.46744537353516 11730.9384765625 72.47142028808594 4109.57275390625 72.47467803955078 7029.392578125 72.47747039794922 9541.5927734375 72.48124694824219 8071.53857421875 72.48543548583984 11785.3818359375 72.4935531616211 12817.087890625 72.51414489746094 9591.173828125 72.52059173583984 14140.40625 72.52863311767578 10961.4443359375 72.53536224365234 12241.400390625 72.54202270507812 4802.263671875 72.54680633544922 8028.40869140625 72.55301666259766 10059.2802734375 72.56633758544922 6798.16162109375 72.57048034667969 4978.4365234375 72.5794448852539 5464.349609375 72.58425903320312 6623.60888671875 72.5881118774414 4354.341796875 72.59642791748047 5981.75146484375 72.6393814086914 3424.499267578125 72.64056396484375 3318.1865234375 73.49567413330078 3837.33642578125 76.8594970703125 3512.604248046875 80.42341613769531 4149.9248046875 85.18489074707031 15121.62890625 91.09333038330078 3363.150634765625 94.00947570800781 3757.967529296875 96.46898651123047 3475.2734375 96.47570037841797 5920.044921875 96.48471069335938 5443.6787109375 96.49031066894531 6646.404296875 96.49705505371094 8827.3857421875 96.5015869140625 11513.529296875 96.51219177246094 10863.3779296875 96.53974914550781 8436.1767578125 96.5561294555664 8888.751953125 96.5694808959961 8652.1572265625 96.57734680175781 4058.171875 96.584716796875 6284.14013671875 96.59734344482422 5252.458984375 96.6062240600586 9354.09765625 96.61553192138672 4634.17578125 96.63370513916016 7405.9033203125 96.65090942382812 4849.18408203125 102.94837951660156 16334.2099609375 103.05545806884766 925101.6875 107.71595764160156 4223.95263671875 116.98799133300781 3978.81005859375 119.05005645751953 23996.73828125 121.99171447753906 3489.029052734375 122.02975463867188 4166.37255859375 131.25086975097656 5004.9013671875 134.76025390625 4461.09765625 134.77162170410156 9203.95703125 134.77944946289062 8512.7138671875 134.795654296875 5108.23583984375 134.8236083984375 8967.568359375 134.86093139648438 9060.5615234375 134.94361877441406 5320.99462890625 135.4073944091797 4146.2099609375 137.81375122070312 4304.189453125 152.7053985595703 4342.91064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676524 PEPMASS=295.097107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676524 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676524 SCANS=1171 70.27381896972656 4389.912109375 70.44071960449219 4142.2265625 70.6333999633789 3537.74755859375 70.6368408203125 3478.580078125 72.47549438476562 6090.611328125 72.47992706298828 8185.64990234375 72.4854507446289 7711.814453125 72.48867797851562 7536.40673828125 72.49348449707031 10303.716796875 72.49760437011719 12869.6611328125 72.5068588256836 12575.1376953125 72.51287841796875 13182.1337890625 72.51836395263672 8515.2626953125 72.52742004394531 8214.7509765625 72.53400421142578 9569.2373046875 72.54106140136719 9234.55078125 72.55474090576172 11127.109375 72.56376647949219 7714.01611328125 72.56869506835938 6168.48193359375 72.57339477539062 9344.251953125 72.5898666381836 6766.62353515625 72.59351348876953 5530.24072265625 72.61014556884766 5742.04150390625 72.6277084350586 4004.351318359375 74.44298553466797 4084.631103515625 82.49217987060547 3693.604736328125 82.640380859375 3134.887451171875 85.16405487060547 7929.9306640625 85.17691802978516 11474.9345703125 85.18954467773438 6550.126953125 88.30984497070312 3847.12255859375 88.3224868774414 3305.99853515625 89.17896270751953 3620.56787109375 96.49966430664062 6542.01953125 96.5116958618164 6257.7373046875 96.51875305175781 7658.30517578125 96.52809143066406 15096.9189453125 96.53841400146484 9329.609375 96.5522689819336 4194.65234375 96.558349609375 8990.5517578125 96.56652069091797 4891.62255859375 96.5714340209961 5759.158203125 96.58092498779297 7367.423828125 96.60076141357422 5466.80322265625 96.60916900634766 6804.9150390625 96.62895202636719 6799.404296875 96.63566589355469 7080.962890625 96.64297485351562 6086.8330078125 96.74751281738281 3789.240234375 98.12611389160156 3735.519775390625 102.72456359863281 4144.4482421875 103.05549621582031 28275.1484375 110.97212982177734 4276.6640625 128.88314819335938 3803.169677734375 131.2704620361328 9434.75 134.7965087890625 6819.412109375 134.8118133544922 10699.5615234375 134.82887268066406 5965.26904296875 134.86036682128906 8914.009765625 134.89796447753906 8828.3564453125 147.04515075683594 26755.232421875 157.46484375 3851.6884765625 164.33958435058594 3662.261474609375 166.75083923339844 6884.2734375 192.35939025878906 5333.447265625 199.4631805419922 7665.18798828125 201.3364715576172 5661.91796875 201.36402893066406 10289.494140625 201.3751983642578 8874.2255859375 201.41905212402344 8677.0244140625 201.4552001953125 11835.3974609375 201.51502990722656 5692.97998046875 201.52523803710938 6605.845703125 201.54287719726562 6130.28076171875 201.60731506347656 7182.71875 201.6280517578125 7336.099609375 201.7079315185547 4267.640625 203.63653564453125 5036.66650390625 205.10186767578125 16590.29296875 205.863525390625 5904.47021484375 207.11782836914062 158391.484375 251.10755920410156 469378.6875 260.5474853515625 10565.1494140625 271.2553405761719 13595.51953125 276.4593811035156 4373.4091796875 277.0860595703125 12619.767578125 279.6897888183594 6062.171875 279.9034423828125 3931.958740234375 279.9272155761719 4246.24560546875 280.29052734375 5031.1435546875 283.8619689941406 12136.59375 END IONS BEGIN IONS TITLE=CCMSLIB00006676525 PEPMASS=147.045212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676525 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676525 SCANS=1165 54.85102462768555 6994.1396484375 54.85411834716797 6510.6298828125 54.85762405395508 5134.07470703125 54.862979888916016 18206.6796875 54.86598587036133 23924.32421875 54.87461471557617 16353.259765625 54.877742767333984 34951.54296875 54.88319778442383 20029.982421875 54.88652801513672 19264.935546875 54.88943099975586 18400.734375 54.892704010009766 17327.0546875 54.89574432373047 16009.01953125 54.89868927001953 17239.44140625 54.901756286621094 14609.0986328125 54.9063606262207 16350.0771484375 54.909854888916016 18424.193359375 54.91575241088867 5748.89697265625 54.91897201538086 16589.814453125 54.925689697265625 6956.603515625 54.92788314819336 8331.111328125 54.931358337402344 13529.3916015625 54.933109283447266 10337.9296875 54.937034606933594 9198.8310546875 54.93968963623047 8077.30029296875 54.94322967529297 9592.2509765625 54.944908142089844 10116.2314453125 54.948585510253906 10039.15625 54.951515197753906 8106.0068359375 54.954856872558594 7056.05078125 54.95688247680664 8622.9736328125 54.96070861816406 8293.080078125 54.963069915771484 5411.75048828125 54.966915130615234 4797.58935546875 54.968990325927734 6150.15380859375 54.9723014831543 7295.83837890625 54.97479248046875 4253.73193359375 54.98390197753906 6181.748046875 58.44179153442383 4893.86767578125 62.66094970703125 3133.80615234375 62.66326904296875 3443.04150390625 70.4541244506836 4168.72119140625 70.46183776855469 5129.09765625 70.46684265136719 11252.404296875 70.470947265625 8079.7578125 70.47911834716797 4014.603759765625 70.48392486572266 23792.66796875 70.48798370361328 6763.103515625 70.49270629882812 10669.6796875 70.49688720703125 11170.4072265625 70.50102233886719 11458.6787109375 70.50629425048828 8435.7724609375 70.50991821289062 10678.56640625 70.51396179199219 15019.052734375 70.51891326904297 4967.17919921875 70.52093505859375 6085.79052734375 70.52639770507812 8058.34375 70.53112030029297 11041.0126953125 70.54061126708984 6234.693359375 70.54444122314453 7543.69189453125 70.54913330078125 7721.78515625 70.55304718017578 8048.30322265625 70.56159210205078 9132.85546875 70.5655288696289 4949.13427734375 70.56961822509766 4573.8134765625 70.57870483398438 7469.99853515625 70.58268737792969 6090.37890625 70.58736419677734 4517.84423828125 70.59561920166016 6715.21533203125 70.96590423583984 5123.63232421875 71.07154846191406 4048.934814453125 78.3155517578125 4374.12646484375 80.24618530273438 4065.414306640625 81.94097137451172 4013.798583984375 85.2942123413086 11694.16015625 85.30007934570312 4816.45556640625 92.59356689453125 3425.115478515625 93.80715942382812 4142.17236328125 93.81426239013672 4521.54443359375 93.83348846435547 13765.1083984375 93.8398666381836 13670.544921875 93.8473129272461 4227.8173828125 93.85282135009766 10290.150390625 93.86004638671875 6651.15771484375 93.87351989746094 9440.4931640625 93.8792724609375 6009.7724609375 93.88993835449219 8146.76025390625 93.90636444091797 6706.4248046875 93.93282318115234 3907.62890625 93.93695831298828 3244.508056640625 93.9642105102539 4372.99658203125 93.97869873046875 8176.96484375 93.9854507446289 4422.29296875 94.0125503540039 4410.09619140625 94.01626586914062 4736.60986328125 96.45889282226562 3602.004638671875 102.9493637084961 6538.8994140625 103.05560302734375 471121.5625 105.84027099609375 4124.44970703125 119.05071258544922 13330.689453125 119.45223999023438 4406.9853515625 123.86402130126953 4170.23291015625 127.95267486572266 3809.742919921875 129.5166473388672 3625.426025390625 131.04739379882812 4907.47216796875 131.056640625 10820.830078125 131.07777404785156 6791.37939453125 131.08929443359375 5316.92431640625 131.09852600097656 7553.48486328125 131.11000061035156 7660.484375 131.12059020996094 8892.1875 131.1533966064453 5353.07421875 131.16456604003906 7241.19189453125 131.18919372558594 6623.01904296875 131.21221923828125 4548.08544921875 145.69789123535156 4292.099609375 146.27975463867188 4442.72705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676526 PEPMASS=295.097656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676526 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676526 SCANS=1198 70.45529174804688 8488.1103515625 70.46125030517578 5954.85546875 70.46528625488281 4835.537109375 70.46795654296875 7975.7890625 70.47286224365234 21488.9296875 70.4783706665039 4023.58447265625 70.48226928710938 12352.2666015625 70.49031066894531 11209.326171875 70.49549102783203 19433.505859375 70.50164031982422 5214.3427734375 70.50627899169922 9214.8798828125 70.51301574707031 9137.173828125 70.51952362060547 7393.8935546875 70.52894592285156 11623.4892578125 70.54515838623047 9063.2275390625 70.54948425292969 7800.7900390625 70.56224060058594 7324.5869140625 70.56766510009766 7051.3056640625 70.5738525390625 4289.40625 70.57894897460938 5055.7470703125 70.58367919921875 4882.2578125 70.58782196044922 4290.388671875 70.60108184814453 5308.78125 70.6168441772461 4211.01708984375 70.80037689208984 3655.189208984375 76.57416534423828 3961.117919921875 77.05642700195312 3588.42724609375 78.8191146850586 3708.643798828125 80.6377944946289 3913.629638671875 82.52503204345703 4177.712890625 85.2734603881836 3810.455322265625 85.28079223632812 7744.27880859375 85.2938003540039 6925.2412109375 93.80552673339844 5740.01318359375 93.8169174194336 13905.4833984375 93.82166290283203 10286.798828125 93.83184051513672 8088.2900390625 93.83822631835938 5013.68359375 93.84552001953125 10938.3388671875 93.85321044921875 8197.484375 93.86847686767578 7374.5439453125 93.87670135498047 10134.267578125 93.88865661621094 4517.72509765625 93.90713500976562 8063.0888671875 93.9222640991211 4644.16015625 93.93399047851562 10980.6044921875 93.9613265991211 6901.17333984375 93.98713684082031 7173.6806640625 94.01536560058594 5783.3671875 94.03276062011719 4287.28173828125 94.04383087158203 3616.380859375 96.14981079101562 3579.953857421875 102.48213195800781 3881.052734375 103.05567169189453 13523.0009765625 110.65074157714844 4001.951171875 111.9283447265625 4319.9736328125 112.11540222167969 3943.22900390625 116.23725891113281 3444.268798828125 131.01974487304688 3962.960205078125 131.0255889892578 5554.58447265625 131.0396270751953 5955.70751953125 131.0697784423828 10624.5478515625 131.10118103027344 5089.76611328125 131.1123046875 7236.7080078125 131.12266540527344 4041.38623046875 131.13563537597656 5128.349609375 131.16746520996094 8109.89599609375 131.17892456054688 4825.66259765625 131.19483947753906 6758.6689453125 131.2563934326172 4358.6962890625 135.46304321289062 3832.877685546875 145.78089904785156 3298.41650390625 145.78765869140625 3477.1474609375 147.04515075683594 18669.71484375 168.6610870361328 4264.5029296875 184.25247192382812 4001.13037109375 192.2511444091797 6113.81982421875 195.7063446044922 5371.68994140625 195.72418212890625 5489.4580078125 195.74603271484375 8138.5966796875 195.782470703125 12759.189453125 195.8379669189453 9923.6328125 195.88426208496094 4095.153076171875 195.90220642089844 9128.7255859375 195.98085021972656 8243.1943359375 196.02369689941406 5702.599609375 196.059326171875 4720.7744140625 196.22390747070312 3559.424560546875 199.9310302734375 7952.90478515625 205.10150146484375 10629.4560546875 206.185791015625 5153.87255859375 207.11790466308594 139642.796875 251.10769653320312 389477.4375 260.9522705078125 7282.88720703125 267.0293273925781 4862.96337890625 271.10577392578125 9820.5244140625 273.6168518066406 5304.74609375 276.79730224609375 4195.1357421875 277.0860900878906 7966.77734375 278.7298889160156 4407.36083984375 279.4630432128906 4230.08251953125 281.1278076171875 4766.19384765625 281.63604736328125 4766.42724609375 282.1468811035156 4925.109375 283.2168273925781 4524.228515625 283.6662292480469 5297.9501953125 283.8642272949219 15648.939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676527 PEPMASS=147.045135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676527 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676527 SCANS=1149 54.80902862548828 6128.74755859375 54.818359375 5120.5390625 54.819454193115234 5551.685546875 54.821712493896484 6234.958984375 54.824283599853516 8356.2734375 54.829429626464844 5264.91259765625 54.83115768432617 5496.09619140625 54.8341178894043 8101.95068359375 54.83810806274414 8873.3154296875 54.84211730957031 15807.314453125 54.846134185791016 26379.39453125 54.84885025024414 19164.455078125 54.85222244262695 19004.40234375 54.85738754272461 28001.171875 54.861324310302734 23811.353515625 54.863922119140625 10935.251953125 54.866111755371094 8651.5966796875 54.867855072021484 8890.8115234375 54.870506286621094 8337.595703125 54.87530517578125 22281.84765625 54.88004684448242 14017.4658203125 54.88734817504883 11630.33984375 54.89096450805664 5540.7626953125 54.89313507080078 5736.82470703125 54.897621154785156 14332.873046875 54.90336608886719 7492.1025390625 54.90958023071289 16795.3125 54.914913177490234 11192.90234375 54.921363830566406 17098.388671875 54.92697525024414 6164.23974609375 54.93315887451172 12946.4599609375 54.937896728515625 4261.60888671875 54.94523239135742 8290.45703125 54.95684814453125 6003.44775390625 57.477664947509766 3916.11669921875 60.04732894897461 4054.968994140625 64.07534790039062 3699.90966796875 64.12438201904297 3378.4921875 66.1233901977539 3349.377685546875 67.9024429321289 4324.15966796875 70.41325378417969 3987.999755859375 70.43602752685547 6416.88818359375 70.4423828125 10410.3857421875 70.44637298583984 11658.5703125 70.45037841796875 10105.396484375 70.45890045166016 19242.37109375 70.46403503417969 11122.7109375 70.46746063232422 13438.751953125 70.47393798828125 13539.8681640625 70.48226928710938 8282.99609375 70.4844741821289 7877.47119140625 70.49173736572266 9012.0556640625 70.50009155273438 8026.32275390625 70.50875854492188 5880.9638671875 70.51728820800781 11754.603515625 70.52587127685547 5073.2119140625 70.53453826904297 10196.3642578125 70.54193115234375 4601.6416015625 70.55164337158203 9426.9736328125 70.5598373413086 4766.28955078125 70.56905364990234 4673.92529296875 70.60366821289062 4427.54345703125 71.92766571044922 3774.8818359375 72.01444244384766 3699.47705078125 83.17447662353516 3983.34326171875 84.7137222290039 3483.809814453125 85.29009246826172 6038.43896484375 85.2978286743164 7660.8310546875 85.30257415771484 7000.85107421875 93.77554321289062 6841.94677734375 93.78230285644531 4514.744140625 93.7896728515625 6742.51220703125 93.79654693603516 5386.82080078125 93.80191802978516 7457.3828125 93.80876159667969 10403.2275390625 93.81392669677734 9662.7470703125 93.82492065429688 11119.4599609375 93.83872985839844 5670.23388671875 93.8517074584961 7566.35986328125 93.86463165283203 7990.3564453125 93.87154388427734 6507.04833984375 93.87857055664062 5112.4580078125 93.89097595214844 9602.8427734375 93.90071105957031 3977.74755859375 93.91706848144531 8722.0244140625 93.9435043334961 7049.509765625 95.73706817626953 4017.905029296875 96.38716888427734 4183.162109375 102.94847869873047 4817.34375 103.0555648803711 713381.625 106.96368408203125 3545.215576171875 106.96772003173828 3321.83935546875 119.05035400390625 13570.19921875 130.96014404296875 4941.5146484375 130.99452209472656 4350.9189453125 131.02174377441406 12414.1298828125 131.0351104736328 5804.49169921875 131.04312133789062 5540.86181640625 131.06434631347656 4080.43115234375 131.10691833496094 7470.55615234375 131.15003967285156 6303.24072265625 133.25253295898438 4035.1201171875 142.439208984375 5453.4736328125 146.1743927001953 3669.350341796875 149.12718200683594 4237.53515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676528 PEPMASS=295.097687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676528 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676528 SCANS=1181 70.39844512939453 5368.63134765625 70.40457916259766 7595.93359375 70.40900421142578 5229.005859375 70.41453552246094 6914.28662109375 70.42266845703125 15938.345703125 70.42693328857422 6518.654296875 70.43380737304688 9134.345703125 70.43773651123047 11396.6015625 70.4426498413086 10424.998046875 70.45234680175781 4592.80908203125 70.45711517333984 7147.61767578125 70.46073913574219 9005.22265625 70.46454620361328 13442.6376953125 70.4706802368164 8678.693359375 70.47667694091797 9728.830078125 70.48066711425781 4981.412109375 70.48460388183594 11135.5078125 70.48927307128906 7974.228515625 70.49165344238281 6720.12890625 70.49714660644531 7165.32177734375 70.50297546386719 8159.5205078125 70.52132415771484 7542.76904296875 70.52969360351562 6000.29541015625 70.53825378417969 6965.50146484375 70.54204559326172 4699.9345703125 70.5555419921875 8068.1953125 70.96598815917969 4867.87255859375 72.80016326904297 4807.62548828125 76.55291748046875 4366.421875 82.41231536865234 4124.1181640625 85.2811508178711 4903.1103515625 85.2878646850586 12068.9443359375 91.47874450683594 3748.89501953125 93.71778869628906 4518.7255859375 93.72962188720703 5710.07373046875 93.75353240966797 10678.4189453125 93.7677001953125 8181.6416015625 93.77088165283203 5773.8740234375 93.78961944580078 6499.0556640625 93.80783081054688 10296.1669921875 93.82902526855469 6726.0263671875 93.83783721923828 9974.7919921875 93.8514633178711 7859.83154296875 93.87779235839844 8085.7314453125 93.9033432006836 7262.98876953125 93.92786407470703 3967.7978515625 93.97483825683594 3817.990966796875 94.55448913574219 3855.9482421875 98.63560485839844 3653.123779296875 103.05582427978516 13588.2021484375 117.42046356201172 3985.629638671875 123.87193298339844 4442.48095703125 130.9316864013672 6769.68212890625 130.94100952148438 7454.57861328125 130.97398376464844 4961.97119140625 130.98406982421875 5013.93505859375 131.0192108154297 6823.0771484375 131.0533447265625 11001.9951171875 131.1779327392578 4304.29150390625 131.2222900390625 5388.7978515625 131.4464569091797 3915.128662109375 136.7132568359375 3479.57177734375 147.04478454589844 13172.9267578125 149.08837890625 3654.638427734375 149.90316772460938 3929.594970703125 163.09811401367188 3682.49365234375 165.26133728027344 3746.409423828125 192.28765869140625 4868.40234375 195.58938598632812 7479.58544921875 195.63148498535156 5321.080078125 195.66470336914062 9163.197265625 195.69842529296875 5282.31884765625 195.73760986328125 7888.01708984375 195.76361083984375 9997.6318359375 195.78414916992188 5976.755859375 195.87008666992188 8427.9306640625 195.90647888183594 6989.43359375 195.94876098632812 6514.75244140625 199.11679077148438 6498.876953125 199.93600463867188 8651.7822265625 205.10292053222656 7826.57958984375 206.1848907470703 9083.4248046875 207.11805725097656 130509.3359375 209.868408203125 4224.296875 211.1336212158203 3789.5244140625 248.357177734375 4338.099609375 251.10775756835938 376411.78125 258.61895751953125 4842.04541015625 260.9530334472656 8903.3623046875 266.67816162109375 4233.24365234375 271.1581726074219 12474.2490234375 271.192626953125 3828.78857421875 271.8771057128906 4016.641845703125 277.08770751953125 6242.166015625 279.7412414550781 3883.385986328125 283.8649597167969 13196.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676529 PEPMASS=147.045319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676529 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676529 SCANS=1163 54.74664306640625 4317.978515625 54.75384521484375 7610.00244140625 54.75598907470703 13276.5498046875 54.759742736816406 7392.52587890625 54.763065338134766 8140.68017578125 54.76784896850586 24705.984375 54.7762336730957 16174.888671875 54.77877426147461 11818.50390625 54.781288146972656 20863.662109375 54.783424377441406 13326.7431640625 54.788516998291016 18410.626953125 54.79164123535156 24129.599609375 54.79453659057617 9223.2998046875 54.797508239746094 10933.4306640625 54.79998779296875 12529.6875 54.80475997924805 5523.89208984375 54.80854797363281 13665.001953125 54.81009292602539 14444.7529296875 54.81344985961914 19152.17578125 54.816368103027344 7208.9150390625 54.82133865356445 6336.85205078125 54.82610321044922 18301.98046875 54.82841491699219 4712.0634765625 54.83174514770508 4469.0126953125 54.83815383911133 16508.357421875 54.845733642578125 11019.53125 54.850242614746094 13338.025390625 54.85462951660156 8083.19873046875 54.857784271240234 8247.203125 54.86209487915039 10362.865234375 54.86648941040039 4906.92919921875 54.87036895751953 6439.458984375 54.87390899658203 6013.8515625 54.880958557128906 4186.5830078125 54.88628005981445 6324.53759765625 54.8929328918457 4812.4794921875 59.2372932434082 4432.89013671875 62.63310241699219 4182.42822265625 70.34132385253906 13460.470703125 70.34378051757812 11135.0849609375 70.35021209716797 6761.763671875 70.35604095458984 7817.12548828125 70.3602523803711 19468.103515625 70.36637878417969 9799.5029296875 70.37479400634766 18803.05078125 70.38491821289062 6078.15478515625 70.39344787597656 8604.71484375 70.3975830078125 10708.171875 70.40058135986328 12019.3984375 70.40788269042969 9654.0576171875 70.41403198242188 4869.35400390625 70.42477416992188 9484.369140625 70.42951965332031 7807.30615234375 70.43282318115234 5223.11767578125 70.44165802001953 4954.55810546875 70.44654846191406 9269.142578125 70.45076751708984 6201.64404296875 70.46327209472656 5936.201171875 70.46796417236328 5421.2197265625 70.48050689697266 4877.3701171875 70.96585083007812 7204.03369140625 84.13214874267578 4060.876708984375 85.29313659667969 3647.649169921875 85.29875946044922 14457.103515625 85.31178283691406 5598.51318359375 93.64286041259766 9972.318359375 93.66838836669922 9810.060546875 93.67293548583984 11944.8310546875 93.68833923339844 10129.9169921875 93.71240997314453 4102.4033203125 93.7197036743164 7439.529296875 93.72648620605469 7685.99169921875 93.74784851074219 10091.330078125 93.77484130859375 8698.716796875 93.80183410644531 7272.47412109375 93.82879638671875 6370.87841796875 102.91081237792969 4641.48388671875 102.94898223876953 5279.802734375 103.04200744628906 4565.25439453125 103.04463195800781 5374.4912109375 103.05559539794922 899821.625 103.07105255126953 3949.10302734375 103.07315826416016 6413.49755859375 115.98908233642578 4006.279541015625 119.05043029785156 23781.576171875 119.47791290283203 4157.6025390625 130.78118896484375 6185.4443359375 130.79364013671875 4024.52490234375 130.81027221679688 3961.203125 130.82240295410156 9657.8603515625 130.8421630859375 5078.3837890625 130.88351440429688 6764.89794921875 130.89877319335938 5918.5078125 130.9120330810547 5938.91552734375 130.9463348388672 8333.013671875 130.99241638183594 4254.31201171875 140.2042694091797 3813.630126953125 147.0446319580078 9536.1123046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676530 PEPMASS=295.097412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_cinnamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=CinnamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676530 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676530 SCANS=1198 70.31898498535156 5050.54736328125 70.32720947265625 6602.94921875 70.33177947998047 6814.5302734375 70.3392105102539 7519.76953125 70.34557342529297 14897.541015625 70.3490219116211 15694.841796875 70.35468292236328 14488.9853515625 70.35990905761719 5610.970703125 70.3633804321289 10964.673828125 70.36754608154297 8384.6669921875 70.37078857421875 11414.2548828125 70.37423706054688 4743.43505859375 70.37652587890625 6549.63818359375 70.3809585571289 11817.857421875 70.38722229003906 8764.8310546875 70.39354705810547 10507.1435546875 70.39812469482422 8732.8603515625 70.41094970703125 12617.462890625 70.41770935058594 5531.3642578125 70.42521667480469 6939.177734375 70.42851257324219 7250.814453125 70.43917846679688 4618.52734375 70.44200897216797 4870.744140625 70.44589233398438 4957.34912109375 70.47323608398438 4517.6279296875 77.73368835449219 3773.559326171875 85.29545593261719 6604.5830078125 85.30107116699219 12332.2919921875 85.31503295898438 4623.9697265625 93.61705780029297 4243.76025390625 93.63896942138672 4119.84716796875 93.64334106445312 3404.482177734375 93.65376281738281 13880.2431640625 93.6694564819336 9112.4306640625 93.67584991455078 7240.16259765625 93.68205261230469 9850.609375 93.688232421875 7724.505859375 93.69639587402344 5933.35400390625 93.70291900634766 12044.37890625 93.72228240966797 5770.3154296875 93.72807312011719 4689.14599609375 93.7494125366211 8042.0927734375 93.77584075927734 9221.8916015625 103.05644226074219 4137.34130859375 130.799560546875 8800.0419921875 130.81886291503906 6222.90625 130.84121704101562 8434.16796875 130.8740234375 6966.59423828125 130.89093017578125 3817.6181640625 130.89862060546875 4269.125 130.9081268310547 6326.05224609375 130.9141387939453 4640.3271484375 130.95237731933594 7241.486328125 130.99615478515625 5043.74365234375 165.15304565429688 4082.806640625 167.02137756347656 4107.55224609375 184.57740783691406 3928.504638671875 192.20498657226562 8556.8046875 195.3720703125 9571.5400390625 195.42379760742188 10976.2734375 195.4537811279297 11618.412109375 195.48504638671875 6694.7470703125 195.5060272216797 6889.20849609375 195.5494842529297 10385.8203125 195.58108520507812 6498.84912109375 195.62896728515625 8927.658203125 195.65933227539062 6046.333984375 195.7340087890625 4152.42919921875 199.123046875 5580.2734375 199.94122314453125 8169.013671875 205.1027374267578 5049.484375 207.11788940429688 43967.95703125 214.20162963867188 4618.78662109375 237.70567321777344 3577.75830078125 251.1077423095703 127407.1015625 260.9707336425781 7105.09814453125 271.04144287109375 6875.84912109375 282.6600036621094 4595.5576171875 283.8648376464844 20735.6171875 284.2507629394531 4111.01953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676531 PEPMASS=357.08136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676531 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676531 SCANS=627 85.02953338623047 11491.1435546875 85.25381469726562 5098.748046875 85.26091003417969 6405.607421875 85.26750183105469 14460.8017578125 89.6687240600586 3549.61376953125 93.68682861328125 7673.23486328125 93.71258544921875 12895.86328125 93.72258758544922 7407.04345703125 93.7461166381836 6230.4755859375 93.74864959716797 5591.07666015625 93.76467895507812 14463.0498046875 93.7715072631836 5673.62744140625 93.78471374511719 6736.4892578125 93.80291748046875 6083.27490234375 93.81167602539062 5848.6552734375 93.82180786132812 5138.01123046875 93.82933807373047 6144.29052734375 93.83820343017578 6161.7978515625 93.84790802001953 4547.412109375 93.86431121826172 4117.45166015625 93.90827178955078 3987.972412109375 94.08866882324219 3889.755615234375 95.01388549804688 9052.17578125 110.0459213256836 4229.001953125 113.02438354492188 100336.46875 116.76515197753906 3957.591552734375 126.00413513183594 3908.7744140625 130.8329620361328 4842.501953125 130.88336181640625 12036.4375 130.89981079101562 6457.83935546875 130.92532348632812 7244.4892578125 130.941650390625 5424.8544921875 130.9623565673828 9614.12890625 130.9936981201172 4237.8173828125 131.01637268066406 5417.49658203125 131.0380859375 5618.423828125 131.104736328125 4075.33447265625 131.1135711669922 5672.9140625 136.30279541015625 4168.2041015625 137.060302734375 10325.015625 146.5647735595703 3694.4111328125 157.84800720214844 4652.76025390625 167.0718231201172 6399.78466796875 175.02430725097656 74000.5703125 181.05023193359375 61678.78125 192.1282196044922 9204.7060546875 195.4945831298828 8442.8115234375 195.5082244873047 4701.99462890625 195.55491638183594 4374.427734375 195.56979370117188 5353.62158203125 195.6008758544922 6116.458984375 195.63478088378906 8294.091796875 195.6558074951172 8244.162109375 195.68931579589844 7480.474609375 195.71156311035156 4421.1416015625 195.77069091796875 7381.001953125 195.78692626953125 4627.19384765625 195.84735107421875 6244.0888671875 199.15565490722656 5879.005859375 199.99879455566406 11227.59375 202.12464904785156 5912.6484375 206.26113891601562 5404.912109375 233.02700805664062 3790.772216796875 235.1632537841797 4853.82177734375 252.64064025878906 4701.498046875 261.0534362792969 6491.72705078125 270.9320983886719 10037.859375 278.85699462890625 4856.001953125 279.8985900878906 4114.638671875 282.10791015625 4453.5185546875 283.8638610839844 13232.7734375 310.6051940917969 4302.33837890625 323.30126953125 8294.435546875 323.4439697265625 4860.66455078125 323.4833068847656 5300.75439453125 332.52484130859375 4224.22216796875 340.9638977050781 12271.5693359375 341.0693054199219 23522.521484375 341.1741943359375 6168.74365234375 353.87127685546875 9072.9873046875 357.0688781738281 4836.005859375 357.3861083984375 4946.3642578125 369.08837890625 5013.92333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676532 PEPMASS=715.174683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676532 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676532 SCANS=688 192.13351440429688 7674.0478515625 195.47085571289062 13788.1689453125 195.50096130371094 6053.1591796875 195.52005004882812 5308.12451171875 195.5506134033203 9574.330078125 195.6117706298828 4237.9482421875 195.6214599609375 4663.7373046875 195.64007568359375 9824.423828125 195.69651794433594 5950.732421875 195.72103881835938 7044.37060546875 195.74362182617188 5670.62890625 195.77243041992188 3764.514404296875 195.8019561767578 4136.87109375 199.15138244628906 6556.36181640625 200.0030517578125 8027.58251953125 206.274169921875 5992.875 214.07640075683594 5604.30908203125 263.23419189453125 4295.7216796875 270.9386291503906 11078.712890625 273.6102600097656 5613.92138671875 279.0994567871094 4820.8525390625 283.8616027832031 15054.3896484375 284.0587158203125 4045.53369140625 308.2716979980469 4497.5029296875 323.0934753417969 5962.27490234375 323.2618408203125 5206.5595703125 323.4352722167969 6473.0458984375 341.0268859863281 5182.4521484375 341.0907287597656 29319.796875 349.0089416503906 6167.7978515625 353.8804626464844 14436.634765625 357.0760192871094 5600.82373046875 377.9510803222656 4098.17822265625 464.1195983886719 10892.5888671875 475.0404357910156 5806.23974609375 481.6685791015625 8940.7578125 538.3367919921875 4646.27734375 573.2252197265625 18961.3515625 633.5784912109375 6605.8056640625 634.0400390625 4015.531494140625 668.3275756835938 20755.494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676533 PEPMASS=737.153625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676533 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676533 SCANS=658 193.77890014648438 3795.703857421875 195.50677490234375 7158.228515625 195.5250244140625 11456.1630859375 195.55128479003906 8791.072265625 195.6055145263672 9737.0693359375 195.6326141357422 5310.95751953125 195.646484375 6392.7412109375 195.67152404785156 7075.59326171875 195.7386932373047 9600.2783203125 195.81944274902344 7813.466796875 195.90109252929688 5851.11962890625 199.15501403808594 6110.7451171875 200.00042724609375 9325.9453125 234.8125762939453 3938.364501953125 234.89370727539062 3673.898681640625 270.9419860839844 10617.8466796875 281.44635009765625 4089.194580078125 283.7642822265625 4377.224609375 283.8619689941406 13710.66015625 311.6859436035156 3989.749755859375 323.1742248535156 5135.68701171875 323.351806640625 5590.55908203125 323.39263916015625 5603.93408203125 340.9686279296875 9701.3271484375 341.0410461425781 29119.861328125 353.884033203125 13264.123046875 379.0634765625 335789.25 384.4595031738281 4595.79931640625 421.91400146484375 4308.3369140625 452.52886962890625 3929.565185546875 464.0968017578125 9437.43359375 481.6715087890625 10453.1015625 561.1041259765625 8051.11865234375 565.2630004882812 6656.955078125 573.2362060546875 14681.69140625 626.4512329101562 5192.67724609375 633.7454223632812 8758.6201171875 668.3037719726562 19498.5703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676534 PEPMASS=357.081665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676534 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676534 SCANS=752 85.06460571289062 4104.74072265625 85.26636505126953 3721.34033203125 85.27259826660156 3996.814208984375 85.2807388305664 16376.943359375 93.68938446044922 5743.53857421875 93.69615936279297 6158.994140625 93.70433044433594 7747.8720703125 93.70741271972656 7055.5048828125 93.71419525146484 7866.48876953125 93.72261810302734 10058.7099609375 93.73552703857422 12697.828125 93.7448959350586 5462.4912109375 93.76484680175781 11123.7724609375 93.77484893798828 7838.5400390625 93.79029846191406 4141.96435546875 93.79804992675781 5943.388671875 93.81813049316406 3854.84326171875 93.8247299194336 9246.767578125 93.84408569335938 4022.010986328125 93.85025787353516 5820.90576171875 93.87752532958984 4157.91455078125 97.71930694580078 3878.8310546875 99.01634216308594 3276.755859375 105.30490112304688 4612.62744140625 113.0242919921875 41139.2578125 116.87418365478516 4870.703125 121.66864776611328 3579.21435546875 130.88186645507812 7269.271484375 130.9026336669922 5717.12109375 130.9160919189453 7879.45458984375 130.94775390625 5708.84228515625 130.95822143554688 6844.17578125 130.98109436035156 5174.6025390625 131.0054473876953 4677.18896484375 131.04981994628906 7495.4677734375 131.0908203125 6160.83251953125 137.05996704101562 10029.0830078125 157.24806213378906 5141.416015625 173.36744689941406 5646.84716796875 175.02418518066406 34420.4921875 181.0499725341797 64424.5078125 186.6871795654297 4543.9189453125 186.73114013671875 4204.51171875 189.46495056152344 3981.197509765625 192.09414672851562 7947.6142578125 195.4461669921875 5062.7353515625 195.5233917236328 7627.376953125 195.53988647460938 4360.4931640625 195.5572052001953 9642.11328125 195.5987091064453 9387.4404296875 195.62901306152344 8379.2314453125 195.66925048828125 4807.06689453125 195.6953887939453 8288.208984375 195.71632385253906 7917.2373046875 195.74913024902344 7013.3828125 195.77743530273438 5636.60205078125 195.7960205078125 4799.39306640625 195.8305206298828 4807.916015625 199.11651611328125 4175.74169921875 199.99722290039062 8184.2080078125 205.75717163085938 4213.16162109375 206.25743103027344 5193.74951171875 261.0422668457031 6146.68310546875 270.8857727050781 10086.0947265625 283.8614807128906 17421.19921875 323.2671813964844 4619.322265625 323.32470703125 4438.08251953125 323.46453857421875 5473.8193359375 323.5321044921875 6490.27880859375 340.95379638671875 6688.4140625 341.0083312988281 5215.1259765625 341.0550231933594 6651.63916015625 341.1225280761719 28343.447265625 341.19732666015625 4695.76171875 341.2236633300781 4441.82470703125 344.00335693359375 4023.632568359375 350.5685119628906 4246.78955078125 353.80877685546875 10393.2978515625 354.5507507324219 5047.75634765625 362.0242004394531 3736.540283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676535 PEPMASS=715.176514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676535 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676535 SCANS=713 192.1457061767578 7374.13525390625 195.46206665039062 3549.17626953125 195.52517700195312 7285.36572265625 195.5350341796875 7207.326171875 195.5666046142578 8313.3701171875 195.5831298828125 7241.40283203125 195.5993194580078 4009.317626953125 195.6229705810547 5509.28271484375 195.6460418701172 8835.359375 195.68109130859375 6867.11083984375 195.69822692871094 7054.9599609375 195.7745361328125 7584.5771484375 195.7932891845703 5370.94580078125 195.85533142089844 4073.9521484375 199.15235900878906 6971.06298828125 199.9940185546875 10938.9697265625 201.51846313476562 3523.30029296875 206.25865173339844 9150.166015625 234.77340698242188 4818.3115234375 235.07984924316406 3525.989013671875 250.52528381347656 3706.97607421875 261.0450439453125 5911.1015625 270.9568176269531 9415.85546875 271.69866943359375 4370.66259765625 283.8620300292969 17619.58984375 323.196533203125 4788.4990234375 323.41357421875 5378.376953125 323.5082092285156 4304.41748046875 340.9570007324219 5371.2470703125 341.0101318359375 6430.31005859375 341.1130676269531 25500.087890625 353.90301513671875 13456.8759765625 370.2947082519531 4092.7158203125 464.0788879394531 10291.873046875 481.70159912109375 9055.689453125 494.01153564453125 4643.1083984375 546.9449462890625 4163.9541015625 573.2639770507812 16497.193359375 605.3596801757812 4161.69287109375 633.3499755859375 4725.806640625 633.8163452148438 8547.9560546875 668.2741088867188 18596.001953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676536 PEPMASS=737.150879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676536 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676536 SCANS=672 192.11166381835938 5418.63671875 193.13919067382812 4620.41259765625 195.47621154785156 5614.42724609375 195.49327087402344 10153.685546875 195.5250701904297 7302.35009765625 195.55506896972656 5843.09814453125 195.58201599121094 7870.8427734375 195.60328674316406 9205.5810546875 195.6251983642578 5777.23046875 195.65138244628906 11429.4150390625 195.72972106933594 8189.115234375 195.80941772460938 6594.58740234375 195.96482849121094 3817.96240234375 199.1529541015625 6783.2314453125 199.9979705810547 9124.4638671875 206.25238037109375 6738.6787109375 240.66653442382812 3580.6962890625 261.0394592285156 9708.6171875 270.9078063964844 10735.27734375 277.629638671875 4336.1748046875 278.96368408203125 4654.775390625 281.4469909667969 4204.26708984375 283.8623352050781 13709.171875 293.614990234375 4168.51025390625 323.1401672363281 5797.54931640625 323.3088684082031 9349.1884765625 340.9504089355469 11717.431640625 341.0561828613281 23322.966796875 353.8365173339844 13712.322265625 379.0634460449219 265153.625 410.3695373535156 4410.84814453125 464.0715637207031 9726.0 481.6185607910156 7655.24951171875 506.05731201171875 3964.586669921875 538.3173828125 4633.607421875 561.1099853515625 7271.5400390625 573.161865234375 15500.896484375 596.5521850585938 4098.150390625 609.6145629882812 4609.14990234375 619.6499633789062 4034.274658203125 633.6539916992188 6334.056640625 668.2606201171875 17794.498046875 702.4961547851562 4255.4130859375 723.5275268554688 4912.64599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676537 PEPMASS=357.081482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676537 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676537 SCANS=714 85.27107238769531 10845.849609375 88.28338623046875 4439.27880859375 89.75952911376953 4060.751708984375 93.72362518310547 6064.57568359375 93.73712158203125 8673.40234375 93.74134826660156 10786.4169921875 93.75029754638672 5913.45263671875 93.7642593383789 14056.0302734375 93.77485656738281 7817.99267578125 93.7810287475586 6291.8681640625 93.78507995605469 6761.30712890625 93.79507446289062 5151.42138671875 93.8250732421875 7723.70703125 93.83053588867188 9031.986328125 93.85852813720703 7611.68017578125 93.88082885742188 5275.0703125 93.88506317138672 3436.67724609375 95.06648254394531 3412.05517578125 104.71067810058594 3856.799072265625 113.02435302734375 40934.5078125 116.20272064208984 3393.388427734375 130.91671752929688 8296.287109375 130.92901611328125 6442.091796875 130.94032287597656 6318.3681640625 130.95553588867188 8323.91015625 130.97109985351562 8102.77001953125 130.98756408691406 6824.7919921875 131.0147705078125 6006.12841796875 131.05987548828125 7741.16064453125 131.10089111328125 5618.0556640625 132.9362030029297 3761.713623046875 137.06033325195312 8358.3310546875 173.37835693359375 4891.0947265625 175.0245361328125 32547.154296875 175.8695831298828 4263.7587890625 179.47093200683594 3851.49853515625 181.05014038085938 73096.984375 192.10687255859375 7922.60693359375 195.5417938232422 5519.43505859375 195.567626953125 5864.091796875 195.5865020751953 11113.421875 195.62217712402344 11332.32421875 195.63525390625 7333.93896484375 195.66427612304688 10151.298828125 195.70233154296875 6735.791015625 195.72598266601562 10429.2568359375 195.80416870117188 8097.01025390625 195.8837127685547 4958.7958984375 199.14573669433594 7654.326171875 199.99046325683594 8288.1416015625 206.2379913330078 7031.61328125 261.0189514160156 5511.46728515625 270.903076171875 13458.4931640625 273.614501953125 4796.80029296875 280.10546875 4933.22802734375 280.3507995605469 4715.7001953125 283.86224365234375 14560.8525390625 323.3481750488281 4559.087890625 323.37872314453125 4059.1455078125 323.43914794921875 4459.06884765625 323.5191650390625 5355.27783203125 323.55914306640625 4853.78515625 340.9280700683594 7556.0087890625 341.085205078125 28553.404296875 353.7562561035156 4367.14599609375 353.8348083496094 12156.00390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676538 PEPMASS=715.176025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676538 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676538 SCANS=675 188.93138122558594 3997.857666015625 191.05213928222656 3523.04052734375 192.06552124023438 6405.447265625 192.12852478027344 3326.65625 192.1388702392578 4218.306640625 195.48875427246094 4676.314453125 195.53292846679688 13446.09375 195.56549072265625 6429.751953125 195.59812927246094 5642.6982421875 195.61203002929688 7513.38232421875 195.64447021484375 7893.8876953125 195.66334533691406 7855.97265625 195.69082641601562 10963.66796875 195.7271270751953 4616.89892578125 195.7498321533203 6084.97607421875 195.77078247070312 4410.923828125 195.82891845703125 3667.535888671875 195.8504638671875 4836.658203125 199.1446990966797 4412.51123046875 199.99118041992188 6578.3017578125 206.24276733398438 8141.67041015625 253.23394775390625 3688.314453125 261.02490234375 6362.125 261.870849609375 4805.14453125 268.85345458984375 3968.912109375 270.93243408203125 7700.048828125 274.42926025390625 3764.833740234375 279.1487731933594 4214.87890625 281.53900146484375 3508.704345703125 283.8627014160156 13799.822265625 323.17236328125 6589.5380859375 323.3512268066406 5154.79296875 323.3750305175781 5489.9775390625 338.6226501464844 4362.36767578125 340.93206787109375 8850.220703125 341.0263671875 6725.88427734375 341.07562255859375 26673.546875 341.1880798339844 4280.517578125 353.7435302734375 4436.22412109375 353.8150634765625 4976.50732421875 353.8781433105469 6465.0712890625 353.9281005859375 4292.11328125 384.4501953125 4879.51171875 411.9809265136719 4165.33447265625 464.0455322265625 11376.15625 475.0106201171875 5208.87646484375 481.5755310058594 3749.1298828125 481.6817626953125 5753.15673828125 573.1149291992188 9216.46875 573.2340698242188 7749.16650390625 599.3333129882812 4245.82861328125 633.80224609375 4923.9990234375 668.224365234375 21365.365234375 674.98681640625 4234.3291015625 676.3847045898438 5184.7744140625 690.1307373046875 4650.705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676539 PEPMASS=737.152832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676539 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676539 SCANS=644 192.13967895507812 7924.81982421875 195.57833862304688 9440.80078125 195.59629821777344 8678.0439453125 195.67498779296875 8183.83447265625 195.6947021484375 6729.7607421875 195.72450256347656 9558.5732421875 195.7563018798828 5466.662109375 195.77626037597656 5939.47509765625 195.83885192871094 5994.107421875 195.8572235107422 5815.8466796875 195.87948608398438 4393.4091796875 199.14747619628906 5135.0869140625 199.9905548095703 10041.978515625 206.23855590820312 5000.328125 207.65940856933594 4730.724609375 235.45606994628906 5869.568359375 261.0188293457031 6297.38037109375 270.9481506347656 10812.8583984375 273.609130859375 7083.95654296875 279.7919616699219 3651.416015625 280.15435791015625 4507.3662109375 280.4048767089844 4274.55126953125 281.02691650390625 5971.49365234375 281.8368225097656 4519.86328125 283.8630676269531 12013.544921875 323.28521728515625 5144.06494140625 323.4514465332031 6164.48046875 323.53045654296875 4803.74072265625 323.5821228027344 6094.689453125 323.6354675292969 4953.0322265625 340.9247131347656 6361.19580078125 341.03961181640625 25644.849609375 349.01080322265625 6719.3955078125 353.89263916015625 12799.8037109375 379.0634460449219 315750.34375 444.7422180175781 4166.17041015625 457.64697265625 4463.525390625 463.8973388671875 4079.46337890625 464.0367126464844 12480.64453125 475.0392150878906 6762.14013671875 481.6888427734375 9941.51953125 573.2470092773438 18374.20703125 595.8839721679688 4614.6962890625 618.2694091796875 4475.01220703125 634.46826171875 4856.16455078125 667.96533203125 5647.94970703125 668.2108764648438 21167.869140625 684.0850219726562 7566.00830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676540 PEPMASS=357.082489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676540 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676540 SCANS=650 85.02975463867188 82868.671875 85.12528228759766 4793.29736328125 85.26094818115234 5222.46923828125 85.26797485351562 13009.9326171875 85.28174591064453 6126.16357421875 94.03548431396484 5365.3525390625 94.04761505126953 6440.9482421875 94.0559310913086 11377.40234375 94.06094360351562 11469.6611328125 94.07449340820312 7162.8212890625 94.08341217041016 10946.283203125 94.0894546508789 10929.4296875 94.1133041381836 8016.09716796875 94.12083435058594 3922.356689453125 94.13397979736328 6286.90283203125 94.14106750488281 8696.9404296875 94.15946960449219 9185.884765625 94.16850280761719 4797.18310546875 95.01402282714844 57246.640625 103.00382232666016 13976.2666015625 103.88117218017578 3263.60791015625 105.34455108642578 4296.29443359375 109.02980041503906 7226.55517578125 109.06634521484375 7966.84326171875 113.02464294433594 716783.5 119.0504379272461 28509.03125 121.0306625366211 5927.83837890625 127.13406372070312 4113.61474609375 129.01942443847656 9962.2431640625 131.330322265625 4682.07177734375 131.34930419921875 3872.663818359375 131.36265563964844 8330.1748046875 131.37188720703125 4496.1103515625 131.3907012939453 7870.38525390625 131.4005889892578 10610.3623046875 131.424072265625 4219.20166015625 131.45074462890625 7575.51171875 131.46075439453125 4980.89697265625 131.50057983398438 3233.470458984375 135.04527282714844 19340.50390625 137.0609893798828 261795.859375 157.01434326171875 13971.8759765625 166.7349395751953 3920.195068359375 169.77517700195312 4455.87109375 175.0248260498047 565778.125 181.03253173828125 6866.53515625 181.0505828857422 2356153.5 188.68759155273438 4663.33251953125 190.00732421875 4306.93408203125 192.45314025878906 4936.52001953125 196.20948791503906 8374.1318359375 196.22740173339844 11524.4462890625 196.2447052001953 6033.00048828125 196.26239013671875 9083.3564453125 196.29124450683594 7651.6357421875 196.322998046875 8498.173828125 196.34230041503906 7577.2216796875 196.36395263671875 5800.59228515625 196.3880615234375 11348.7958984375 196.42552185058594 5764.1416015625 196.4693145751953 9205.2841796875 196.54698181152344 7843.73486328125 196.63087463378906 4033.3095703125 199.1400146484375 6254.5595703125 199.96994018554688 8626.7998046875 206.1555938720703 4831.0361328125 206.19570922851562 6121.1865234375 224.1067657470703 4464.6611328125 260.9659423828125 7682.8876953125 260.9989929199219 4326.9951171875 271.38848876953125 11592.646484375 280.0751953125 4107.63525390625 283.8633117675781 17735.5703125 295.07843017578125 7943.24755859375 308.2496643066406 4568.39501953125 308.7719421386719 4402.24267578125 321.0610656738281 7049.71923828125 324.35955810546875 4487.36865234375 324.49676513671875 4744.4599609375 324.5293273925781 5232.61474609375 324.66473388671875 4347.26904296875 339.07318115234375 17768.2890625 340.8522033691406 9606.8896484375 341.07244873046875 27175.046875 353.4361267089844 4181.951171875 354.46807861328125 13579.236328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676541 PEPMASS=715.173401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676541 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676541 SCANS=644 192.42745971679688 5589.62890625 196.1924285888672 4082.318115234375 196.21685791015625 5665.4072265625 196.23497009277344 8534.259765625 196.26234436035156 9116.892578125 196.31478881835938 12977.955078125 196.3330535888672 6680.521484375 196.37841796875 6342.03076171875 196.42205810546875 8580.0556640625 196.4427032470703 6183.20751953125 196.50341796875 4776.40283203125 199.14312744140625 6312.92578125 199.9703826904297 9100.0146484375 200.9853973388672 4677.11962890625 206.1930694580078 6210.92529296875 221.73939514160156 3882.912109375 223.7795867919922 4161.052734375 240.37393188476562 4588.62841796875 260.9626770019531 6473.7333984375 271.3533020019531 11327.3369140625 273.61798095703125 5465.91162109375 276.62725830078125 3601.2861328125 277.5465087890625 3782.320068359375 277.79913330078125 4337.0966796875 279.76202392578125 4113.0400390625 283.86309814453125 14494.3115234375 287.14178466796875 3674.27001953125 296.0996398925781 4687.58642578125 324.403564453125 6146.6240234375 324.51104736328125 8397.7080078125 340.84930419921875 10845.6865234375 340.9910888671875 4084.3427734375 341.0614013671875 27685.03515625 354.422119140625 11333.185546875 357.0822448730469 733376.875 386.7322692871094 3693.915771484375 463.931396484375 10163.5458984375 475.32623291015625 5425.16162109375 482.4071044921875 7501.4423828125 574.1076049804688 17384.935546875 619.818359375 4251.55322265625 636.0524291992188 4455.0419921875 668.0599365234375 20283.875 670.4255981445312 4341.25341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676542 PEPMASS=737.153442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676542 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676542 SCANS=646 191.0664825439453 3866.888427734375 191.0818328857422 9364.6748046875 191.10800170898438 13016.642578125 191.1314239501953 12073.2900390625 191.15765380859375 4374.14599609375 191.28933715820312 3694.916748046875 195.685791015625 3710.413818359375 196.23020935058594 8113.00390625 196.24708557128906 8411.017578125 196.26707458496094 4834.72509765625 196.29678344726562 7758.71875 196.32247924804688 8670.240234375 196.3461151123047 7070.7861328125 196.39059448242188 7711.50634765625 196.46774291992188 8181.8720703125 196.5368194580078 4114.177734375 196.5502166748047 6374.10107421875 196.6993408203125 3357.541015625 199.09017944335938 4699.96630859375 199.14031982421875 6463.05029296875 199.97122192382812 8839.47265625 206.18557739257812 7592.09423828125 232.34481811523438 4003.460205078125 246.0478057861328 4354.6884765625 257.1133117675781 3753.44921875 260.9552307128906 7101.888671875 271.28509521484375 6094.13916015625 273.608642578125 5918.75927734375 275.18096923828125 4514.3349609375 279.960693359375 3816.37109375 281.3716735839844 4720.07275390625 283.86163330078125 16387.220703125 320.2911682128906 4160.99658203125 324.3509826660156 4878.66796875 324.4311828613281 5756.201171875 324.54052734375 7051.6171875 324.700439453125 4768.208984375 324.811767578125 5736.58740234375 330.39422607421875 4376.52294921875 337.2545471191406 4241.10107421875 340.8388671875 6805.26806640625 341.0707702636719 20169.568359375 341.1244201660156 6229.537109375 341.1803894042969 4774.76318359375 354.3325500488281 10321.1826171875 354.45538330078125 5013.0361328125 370.3700866699219 5364.56982421875 379.06439208984375 454378.5 384.6104736328125 4446.5439453125 407.22393798828125 4573.0908203125 460.8085021972656 3872.837158203125 463.9206848144531 13380.298828125 464.0625915527344 4150.6298828125 475.35443115234375 5737.24365234375 482.29168701171875 5066.1591796875 561.111328125 10475.826171875 573.9585571289062 12475.837890625 574.09912109375 7153.97265625 627.317138671875 4055.685546875 636.0813598632812 5123.5380859375 668.0448608398438 19168.859375 747.6774291992188 4208.90771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676543 PEPMASS=357.082886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676543 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676543 SCANS=622 85.02976989746094 311683.4375 85.243896484375 7966.20654296875 85.25635528564453 19097.033203125 94.02969360351562 19337.154296875 94.0423812866211 21594.7421875 94.05625915527344 20342.259765625 94.06732177734375 16779.07421875 94.08514404296875 7877.3154296875 94.09319305419922 8502.8623046875 94.10720825195312 11025.455078125 94.11489868164062 7990.91259765625 94.13441467285156 12897.0244140625 94.16048431396484 12765.595703125 94.18677520751953 8241.2939453125 95.0141830444336 250105.25 96.24552154541016 6431.18798828125 99.00891876220703 12030.4453125 103.00394439697266 64195.0703125 109.02961730957031 11902.853515625 109.0662841796875 23641.521484375 111.01016235351562 8472.7041015625 113.02472686767578 2566601.5 115.00395202636719 29635.8203125 117.01945495605469 34051.49609375 119.05061340332031 67355.421875 121.03005981445312 10961.75390625 122.03673553466797 9819.45703125 129.01953125 43869.18359375 131.3418426513672 7884.68701171875 131.35853576660156 15348.1328125 131.38148498535156 17818.65625 131.44667053222656 17598.095703125 135.0449981689453 50143.375 137.0610809326172 526255.5 147.02960205078125 11985.5859375 157.01434326171875 50785.296875 161.1780548095703 7957.76953125 167.00148010253906 8185.0458984375 167.87010192871094 7012.2041015625 171.10739135742188 8747.345703125 174.97882080078125 6647.47705078125 174.99203491210938 9816.9072265625 175.0250244140625 2177872.25 181.01031494140625 22373.984375 181.01731872558594 25824.654296875 181.0507354736328 3904160.25 196.16847229003906 13868.8115234375 196.21714782714844 26489.203125 196.25335693359375 12679.787109375 196.29400634765625 10557.849609375 196.37112426757812 23619.259765625 196.45095825195312 19037.31640625 196.53079223632812 12332.5908203125 199.13150024414062 10847.001953125 199.95706176757812 17308.64453125 202.28285217285156 6939.08935546875 206.17613220214844 13874.6103515625 223.06192016601562 14349.318359375 251.0569305419922 13908.9423828125 253.07376098632812 22013.693359375 260.942138671875 11736.0 271.3044738769531 11751.5263671875 283.864013671875 33995.29296875 295.08203125 33904.46484375 321.06146240234375 24832.919921875 324.3204650878906 11651.130859375 324.48297119140625 9656.4697265625 339.0726318359375 57620.484375 340.7253112792969 10509.955078125 340.82476806640625 21365.38671875 340.9071960449219 15881.2138671875 341.0083312988281 20233.435546875 341.0435791015625 37119.453125 341.0840759277344 15282.66015625 341.14117431640625 9058.5712890625 349.4873962402344 7781.16748046875 354.3629455566406 11317.2138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676544 PEPMASS=715.172791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676544 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676544 SCANS=616 192.4647674560547 7058.18115234375 196.08763122558594 7470.68017578125 196.1030731201172 6964.00048828125 196.13507080078125 6709.9150390625 196.17031860351562 8895.1669921875 196.21560668945312 9319.2646484375 196.24327087402344 4836.17333984375 196.2623748779297 5458.32666015625 196.27401733398438 5854.60302734375 196.3525848388672 5741.30859375 196.37600708007812 5831.72509765625 196.43434143066406 3357.826416015625 196.4534912109375 4378.65869140625 197.742431640625 3624.342529296875 199.77333068847656 3706.44970703125 199.95562744140625 9140.1064453125 206.17376708984375 5609.12548828125 260.106689453125 3605.56982421875 260.9394226074219 6383.23974609375 271.40582275390625 11204.5966796875 275.05279541015625 3848.2255859375 281.0594787597656 4049.581298828125 283.8625183105469 15415.107421875 318.0365905761719 4660.587890625 324.11212158203125 4644.06884765625 324.2799987792969 5280.2626953125 324.3384094238281 5510.80712890625 324.37786865234375 4417.04833984375 340.8209228515625 6512.89013671875 340.90631103515625 5727.56640625 340.93902587890625 4323.30615234375 341.053955078125 23577.302734375 341.09423828125 6872.076171875 341.1598205566406 4992.7392578125 349.1951599121094 4268.60888671875 354.4913330078125 12033.044921875 357.0824279785156 429869.625 401.8814392089844 4269.3662109375 405.4654235839844 4184.728515625 411.12255859375 5344.3564453125 463.88665771484375 13207.44921875 475.29541015625 5706.61865234375 482.4981384277344 7535.296875 502.57720947265625 4459.36474609375 544.8025512695312 4102.6044921875 571.8131103515625 5055.17041015625 574.2132568359375 15468.61328125 635.673828125 5854.58154296875 667.9999389648438 20150.07421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676545 PEPMASS=737.155212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676545 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676545 SCANS=632 192.46481323242188 7012.8408203125 196.12542724609375 9349.69921875 196.13734436035156 8899.3046875 196.16160583496094 6050.01513671875 196.20411682128906 4221.861328125 196.22210693359375 9834.8232421875 196.24362182617188 6894.1064453125 196.26246643066406 7905.66552734375 196.2977752685547 8274.083984375 196.3462677001953 4999.81640625 196.35726928710938 5099.2275390625 196.41183471679688 5662.54443359375 198.5699005126953 4970.69970703125 199.9552001953125 8341.4033203125 206.1761474609375 4533.97802734375 208.60574340820312 4383.49462890625 232.76019287109375 4755.96240234375 260.94415283203125 7836.7412109375 264.2042541503906 3990.323486328125 271.4057922363281 9499.826171875 273.6100769042969 6549.68603515625 279.0514221191406 4411.57421875 281.7794494628906 3486.95166015625 283.8626403808594 15597.58203125 324.36004638671875 6865.287109375 329.3619689941406 5146.595703125 340.82373046875 9915.3056640625 341.0304870605469 23835.330078125 354.4895935058594 10461.57421875 358.2347106933594 4295.95947265625 379.0645751953125 408109.875 386.9324645996094 5220.25927734375 463.8979187011719 9016.205078125 482.5009460449219 9305.2060546875 545.3749389648438 3697.776611328125 561.1104125976562 11391.8720703125 565.5821533203125 7055.01025390625 574.2135009765625 17466.26171875 635.7578735351562 6168.5869140625 668.0146484375 20363.837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676546 PEPMASS=357.082733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676546 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676546 SCANS=645 85.0297622680664 40182.953125 85.1263198852539 3967.9296875 85.26969146728516 12949.5849609375 87.41537475585938 4651.95751953125 89.82662200927734 4309.69189453125 91.62932586669922 4098.73193359375 94.004150390625 6705.3466796875 94.00957489013672 8124.60693359375 94.03125 10613.833984375 94.03678131103516 15037.9482421875 94.04875183105469 9578.8740234375 94.053955078125 6822.3544921875 94.08123016357422 7948.07861328125 94.09033966064453 9428.869140625 94.1115951538086 6968.548828125 94.11483001708984 6122.13330078125 94.13909149169922 7077.25732421875 94.16590881347656 5810.35498046875 95.01467895507812 5804.55615234375 99.00899505615234 14661.279296875 103.0040054321289 36587.6015625 108.4513168334961 4557.68701171875 109.02983093261719 11020.9853515625 109.06639862060547 18561.75 111.00868225097656 7687.44970703125 113.02471923828125 1736288.375 115.004150390625 16595.416015625 115.91201782226562 4103.97509765625 117.01961517333984 21027.638671875 119.05059051513672 62615.65625 121.02983856201172 8959.33203125 129.01954650878906 32308.63671875 131.3303985595703 10433.69140625 131.35110473632812 8138.65625 131.39903259277344 5455.53857421875 131.4235076904297 5333.27392578125 131.45339965820312 6911.81884765625 131.49826049804688 4312.7578125 131.54005432128906 4389.61572265625 135.04537963867188 38120.19921875 137.0610809326172 337784.34375 157.01441955566406 42013.80859375 162.40162658691406 4260.78369140625 164.52015686035156 3964.6083984375 167.00526428222656 4749.83984375 174.96505737304688 6995.2138671875 174.97976684570312 7607.6318359375 174.99351501464844 7526.79150390625 175.02499389648438 1506451.25 175.05105590820312 7520.603515625 175.06297302246094 9413.677734375 181.00286865234375 16674.328125 181.01028442382812 14297.0166015625 181.0173797607422 20484.166015625 181.0507049560547 2638476.0 181.0673065185547 12163.1796875 182.05416870117188 15037.2744140625 192.2534942626953 9860.232421875 194.3473663330078 4584.1396484375 196.1633758544922 6030.32666015625 196.17724609375 10072.9677734375 196.2604522705078 10003.8486328125 196.28488159179688 6792.92041015625 196.32142639160156 7961.55078125 196.3319091796875 7993.52001953125 196.36964416503906 10091.3583984375 196.3887481689453 3828.634521484375 196.41488647460938 4478.9375 196.4767608642578 6316.6845703125 199.9619598388672 8825.9306640625 206.17776489257812 7503.59326171875 207.00613403320312 4143.470703125 220.07278442382812 3491.17138671875 223.0618896484375 10631.3984375 231.6977081298828 5203.63232421875 250.5845184326172 4569.51953125 251.05718994140625 10943.7265625 253.07232666015625 16465.162109375 260.945068359375 8459.3828125 271.10491943359375 10766.078125 272.19512939453125 4639.86083984375 282.3742980957031 3875.572998046875 283.37432861328125 4282.79833984375 283.86407470703125 20538.11328125 295.081787109375 31881.65234375 297.06170654296875 5430.341796875 321.0606689453125 16672.900390625 324.2342834472656 6381.681640625 324.4216613769531 5828.33447265625 339.07342529296875 43982.72265625 340.8266296386719 9570.4208984375 341.0787048339844 28031.787109375 352.16729736328125 4310.83251953125 354.0975646972656 12709.291015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676547 PEPMASS=715.173584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676547 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676547 SCANS=637 186.26931762695312 5013.375 196.1694793701172 8466.0322265625 196.188720703125 10774.4326171875 196.23341369628906 5962.0078125 196.26918029785156 9344.3056640625 196.2886199951172 6240.97509765625 196.3119659423828 4882.65478515625 196.34365844726562 9150.9296875 196.37818908691406 4914.765625 196.3926239013672 5171.41845703125 196.4782257080078 5173.2451171875 196.54974365234375 3945.991943359375 199.03643798828125 4274.8671875 199.96408081054688 7344.41650390625 206.1765899658203 4972.56396484375 232.45838928222656 3932.6728515625 239.77786254882812 4005.46875 260.9428405761719 7589.6064453125 270.9326171875 5342.55908203125 271.0755310058594 5160.1640625 283.86407470703125 20402.486328125 316.40521240234375 5093.89501953125 324.436279296875 8122.06982421875 324.6536865234375 4356.76416015625 340.82757568359375 10179.76171875 341.06402587890625 29633.205078125 353.8966979980469 4234.40869140625 353.9288024902344 4110.60546875 354.07257080078125 5739.78173828125 354.12255859375 4487.94091796875 357.08221435546875 177728.296875 391.51995849609375 4370.0849609375 417.884033203125 4898.13720703125 457.7252197265625 4533.41064453125 463.897705078125 7923.6806640625 481.7536315917969 4716.728515625 481.9425048828125 4150.26904296875 573.2142944335938 5087.23779296875 573.3543701171875 6092.91748046875 573.4952392578125 7108.9755859375 636.1907958984375 4816.58203125 636.4067993164062 5021.69970703125 668.0147705078125 21546.046875 668.22900390625 5285.91796875 683.6390380859375 4421.041015625 695.6856079101562 4951.60546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676548 PEPMASS=737.148621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3B_Glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_acid_3B_Glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O INCHI=InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 INCHIAUX=AELQNMHOLDHBFA-DKBOKBLXSA-N PUBMED=49844972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676548 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676548 SCANS=646 190.97218322753906 4062.608154296875 191.06362915039062 6457.95556640625 191.0807647705078 8367.0087890625 191.1036834716797 12235.10546875 191.12985229492188 10738.53125 191.1507110595703 7202.89794921875 194.5074005126953 4113.59912109375 196.20587158203125 11922.4482421875 196.23390197753906 4554.85107421875 196.26779174804688 5135.38232421875 196.2855987548828 9643.1259765625 196.31753540039062 7118.24609375 196.33274841308594 11200.9560546875 196.3683319091797 7661.00634765625 196.38746643066406 6528.78564453125 196.4364013671875 8105.97412109375 196.51681518554688 8322.248046875 199.96519470214844 11099.181640625 206.1804656982422 4472.50341796875 209.0567169189453 3745.091064453125 214.24661254882812 3612.486328125 235.21334838867188 3787.802978515625 236.2251739501953 3693.510009765625 260.9504089355469 8075.18798828125 266.70684814453125 4389.54443359375 271.15362548828125 12765.7578125 273.6095886230469 6426.259765625 280.9593505859375 4528.0751953125 283.8644714355469 14890.6669921875 293.1922912597656 4795.67041015625 324.2942199707031 5719.548828125 324.4835205078125 6569.3505859375 324.5193176269531 5140.35302734375 340.8326416015625 8660.2314453125 341.02008056640625 4780.99658203125 341.0917663574219 25783.509765625 354.1628723144531 11876.2333984375 367.0675964355469 5103.2216796875 373.99407958984375 4638.49560546875 379.0643310546875 266513.28125 432.3531188964844 4605.296875 463.9153747558594 12439.44921875 482.05572509765625 6254.58056640625 561.1113891601562 6823.57763671875 565.5341186523438 4459.4140625 565.585693359375 4677.14892578125 573.6810913085938 16209.9638671875 635.9423828125 6660.3056640625 668.029541015625 18052.443359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676549 PEPMASS=261.006866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676549 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676549 SCANS=633 70.38798522949219 7481.392578125 70.39434051513672 4789.48779296875 70.40525817871094 12230.119140625 70.41024017333984 11441.435546875 70.41756439208984 6085.0205078125 70.42243957519531 6168.7265625 70.42764282226562 12966.396484375 70.43294525146484 7430.46044921875 70.43561553955078 9250.1552734375 70.43896484375 9824.23828125 70.44586944580078 9658.935546875 70.4596939086914 12198.384765625 70.46656799316406 13280.2626953125 70.47046661376953 5122.4443359375 70.4781494140625 11760.16015625 70.49567413330078 10464.2138671875 70.51370239257812 7220.30908203125 70.5329360961914 6861.37548828125 70.5496597290039 4171.4873046875 72.4312515258789 4523.603515625 79.13914489746094 4105.61083984375 79.95748901367188 65472.484375 80.96537017822266 46968.27734375 85.26575469970703 5254.7294921875 85.27008056640625 8781.9560546875 85.28410339355469 5263.873046875 88.47319030761719 4650.4501953125 91.05555725097656 12531.6259765625 93.7315673828125 7734.033203125 93.73664093017578 8909.2041015625 93.7554702758789 9695.5732421875 93.76390075683594 11524.880859375 93.77690887451172 8377.6923828125 93.78639221191406 5493.21875 93.80987548828125 7774.32568359375 93.81838989257812 8811.9873046875 93.84097290039062 4894.27880859375 93.84720611572266 4907.4921875 93.86041259765625 3912.31884765625 93.86685180664062 7742.4072265625 93.89446258544922 5300.4052734375 93.92037200927734 4926.6357421875 96.96015930175781 78403.2421875 105.81542205810547 3892.072509765625 107.05024719238281 36389.15625 109.02925109863281 21217.7109375 109.06558227539062 15264.302734375 110.63298034667969 3877.401123046875 119.05029296875 48239.9453125 120.42882537841797 4649.7412109375 121.02915954589844 10429.7626953125 125.02437591552734 7508.6953125 125.48249053955078 4014.4658203125 130.90065002441406 7122.84228515625 130.91488647460938 3893.35107421875 130.94500732421875 7692.1025390625 130.9578094482422 6550.3896484375 130.9869384765625 5479.9228515625 131.00660705566406 11640.48828125 131.05552673339844 5222.53955078125 131.1171417236328 5682.8115234375 131.15565490722656 3726.66259765625 135.04507446289062 727259.5625 137.02488708496094 6813.724609375 137.0607452392578 710458.625 153.05657958984375 4451.57275390625 179.03677368164062 6835.95654296875 180.33517456054688 5446.9638671875 180.3483428955078 13202.361328125 180.62762451171875 8637.099609375 180.63470458984375 7313.2275390625 180.71603393554688 8496.5185546875 180.7228240966797 10383.6796875 180.74542236328125 7523.09423828125 180.752197265625 15756.7841796875 180.81871032714844 17901.1875 180.82542419433594 10491.697265625 180.85540771484375 21572.595703125 180.86233520507812 14659.2900390625 180.87014770507812 20104.376953125 180.87701416015625 18049.48828125 180.90679931640625 29136.16796875 180.91400146484375 18637.462890625 180.92144775390625 33445.47265625 180.9286651611328 26836.88671875 180.93605041503906 28667.68359375 180.94358825683594 34523.6953125 180.95066833496094 30842.951171875 180.96559143066406 43504.421875 180.9729461669922 38600.12109375 180.9802703857422 54091.8828125 180.9876708984375 51916.6484375 180.99508666992188 45758.05078125 181.00234985351562 76663.28125 181.00970458984375 69449.21875 181.01715087890625 81905.3046875 181.0245361328125 74939.5078125 181.0315399169922 47665.6875 181.05023193359375 11105501.0 181.0751953125 54974.36328125 181.08348083496094 76634.5703125 181.0905303955078 71819.84375 181.09812927246094 57765.1875 181.10543823242188 68103.421875 181.1127471923828 52046.31640625 181.12762451171875 45764.7265625 181.13485717773438 37213.203125 181.17196655273438 33032.7421875 181.178955078125 20719.90234375 181.18650817871094 31312.5234375 181.1937255859375 22379.716796875 181.75686645507812 12513.458984375 181.76934814453125 4936.26318359375 182.0560302734375 11361.3095703125 192.1398162841797 7062.8779296875 195.5644989013672 5924.53173828125 195.60076904296875 8756.5751953125 195.61692810058594 5127.216796875 195.67909240722656 8825.2783203125 195.69744873046875 8551.8154296875 195.72470092773438 7227.58203125 195.75146484375 4841.0732421875 195.79840087890625 6517.173828125 195.84695434570312 5094.51708984375 195.87786865234375 5472.76708984375 195.9612274169922 4964.43701171875 197.0452880859375 42478.40625 199.20594787597656 6567.49658203125 200.03829956054688 8318.85546875 214.08322143554688 4250.78564453125 225.9607696533203 3973.099609375 226.71270751953125 4085.80322265625 261.125244140625 6347.81494140625 270.0895080566406 3710.611083984375 270.9471435546875 11788.46484375 273.60894775390625 5724.89013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676550 PEPMASS=523.021484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676550 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676550 SCANS=557 130.97616577148438 8738.24609375 130.9844512939453 11482.109375 131.00364685058594 4515.30078125 131.01693725585938 5246.45751953125 131.05447387695312 6943.2548828125 131.0707244873047 7653.359375 131.07699584960938 5893.74609375 131.08706665039062 5134.49951171875 131.1181182861328 8878.0048828125 131.2255401611328 3994.099609375 167.11497497558594 4691.9736328125 195.64022827148438 7419.77978515625 195.6559295654297 10568.7978515625 195.68576049804688 6013.1376953125 195.7177734375 9444.9384765625 195.73410034179688 5300.24365234375 195.77134704589844 4448.9287109375 195.8136749267578 14788.064453125 195.88259887695312 5516.94970703125 195.90122985839844 5127.537109375 195.9160614013672 7133.61279296875 195.9840545654297 5309.162109375 199.2071990966797 6610.72216796875 200.03793334960938 8183.05322265625 206.27008056640625 4892.1767578125 206.31539916992188 6258.66845703125 212.6929168701172 4081.1435546875 235.9180908203125 3844.099853515625 238.83261108398438 3453.867431640625 242.73878479003906 5767.7978515625 251.4454803466797 4086.512939453125 261.0066833496094 483252.25 261.1214294433594 7990.38818359375 270.9642639160156 6014.87890625 283.86212158203125 18552.125 323.3868713378906 5550.36865234375 323.5316162109375 6192.10009765625 323.5665283203125 4441.9140625 323.63525390625 5003.27880859375 323.7035827636719 5059.44482421875 334.7305908203125 3914.022705078125 340.860595703125 4578.9873046875 340.96319580078125 139066.046875 341.0356140136719 11004.001953125 341.07733154296875 16846.126953125 353.6085205078125 4694.697265625 353.6468505859375 4647.7177734375 353.8978271484375 5831.2744140625 390.00592041015625 3797.03271484375 443.0630798339844 24796.38671875 464.20635986328125 11433.6083984375 475.0555114746094 5797.251953125 481.3849182128906 7094.09814453125 481.7193298339844 5452.8603515625 511.60565185546875 4561.60693359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676551 PEPMASS=261.006836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676551 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676551 SCANS=551 66.70228576660156 4049.504638671875 70.5859146118164 5079.24951171875 70.58826446533203 4785.75146484375 70.5965347290039 8979.76953125 70.6006088256836 7271.7119140625 70.60511016845703 15042.0380859375 70.60942077636719 5924.72265625 70.6135025024414 10108.193359375 70.61663055419922 8037.927734375 70.62150573730469 18953.337890625 70.62866973876953 7226.18701171875 70.63459777832031 13989.962890625 70.64250183105469 10805.9423828125 70.64693450927734 9314.1865234375 70.66735076904297 5325.91845703125 70.67084503173828 7804.3271484375 70.67838287353516 5581.93994140625 70.6880874633789 6332.43212890625 70.6943130493164 8102.056640625 70.69760131835938 7395.9091796875 70.7021484375 6284.712890625 70.71187591552734 7894.568359375 71.44849395751953 4204.00244140625 78.10150909423828 3910.05712890625 79.95755004882812 71254.1328125 80.96532440185547 52368.38671875 85.25129699707031 11784.787109375 91.05545043945312 9950.4814453125 93.07111358642578 4181.70654296875 93.99132537841797 8326.9326171875 94.01832580566406 13847.0517578125 94.02592468261719 5227.990234375 94.03933715820312 8323.484375 94.05200958251953 7888.26416015625 94.09380340576172 6238.9365234375 94.10322570800781 7461.48974609375 94.11963653564453 9245.771484375 94.12859344482422 6017.041015625 94.15487670898438 3942.707275390625 94.16921997070312 4838.259765625 95.14908599853516 4236.0859375 95.63605499267578 3320.565185546875 96.96021270751953 80507.265625 107.05028533935547 32290.705078125 107.87665557861328 3483.142822265625 108.19145965576172 4103.802734375 109.02919006347656 23634.25 109.06574249267578 23354.787109375 113.896484375 4840.47900390625 119.05023193359375 43729.86328125 121.02897644042969 10460.7431640625 125.02412414550781 9876.421875 131.12071228027344 7004.888671875 131.30587768554688 9300.5908203125 131.31979370117188 6817.77001953125 131.33628845214844 10007.546875 131.34825134277344 5928.341796875 131.3563995361328 4703.3623046875 131.38645935058594 5893.716796875 131.40133666992188 9999.61328125 131.4292449951172 4641.64697265625 133.7231903076172 4358.4150390625 135.04510498046875 726982.9375 137.06076049804688 791003.875 152.38392639160156 3873.21435546875 166.8546600341797 4692.46142578125 167.1177215576172 5276.53369140625 171.01365661621094 4105.291015625 179.03660583496094 9315.671875 180.6717071533203 12855.111328125 180.67800903320312 5433.02587890625 180.70852661132812 9039.5751953125 180.71543884277344 10277.4716796875 180.81130981445312 18118.703125 180.81826782226562 10329.615234375 180.8774871826172 17291.1328125 180.88461303710938 26788.240234375 180.89207458496094 19896.462890625 180.89926147460938 22825.228515625 180.9066619873047 26666.673828125 180.91403198242188 21659.88671875 180.92147827148438 32606.166015625 180.9286346435547 25504.78515625 180.9363250732422 38195.99609375 180.94334411621094 23503.322265625 180.9508056640625 43209.6796875 180.9581298828125 34752.99609375 180.96548461914062 41365.2578125 180.98040771484375 52643.34375 180.9875030517578 51855.0859375 181.00975036621094 75409.1328125 181.01710510253906 79669.53125 181.0244903564453 62530.01171875 181.05026245117188 11410926.0 181.07594299316406 71675.953125 181.08335876464844 77490.03125 181.09071350097656 71651.234375 181.0980682373047 70103.625 181.1054229736328 61124.91796875 181.14244079589844 44086.76953125 181.14952087402344 28670.95703125 181.15701293945312 38050.61328125 181.16427612304688 28687.447265625 181.74954223632812 5169.44775390625 181.76190185546875 14280.4560546875 182.05508422851562 16898.955078125 192.1424560546875 5647.2685546875 196.12448120117188 10077.8564453125 196.14764404296875 9556.48046875 196.17185974121094 7111.22509765625 196.184326171875 12282.08984375 196.2094268798828 6073.04345703125 196.25186157226562 6173.18994140625 196.27687072753906 5854.84765625 196.2954559326172 11503.9296875 196.33558654785156 5982.2060546875 196.35543823242188 7121.146484375 196.37730407714844 4855.80712890625 197.0445556640625 38391.81640625 199.185302734375 6337.1220703125 200.02487182617188 8121.20068359375 214.08421325683594 4905.29638671875 261.12030029296875 6342.5810546875 270.95062255859375 11519.744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676552 PEPMASS=523.021362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676552 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676552 SCANS=557 131.2168426513672 4115.20556640625 131.2595672607422 6064.29345703125 131.27325439453125 6231.0458984375 131.28173828125 7488.98388671875 131.3017578125 10121.5322265625 131.32237243652344 6263.44287109375 131.35638427734375 5375.35888671875 131.38426208496094 3883.548583984375 131.40072631835938 7110.197265625 147.9992218017578 3809.85107421875 150.85108947753906 4033.927490234375 167.11819458007812 5229.93212890625 181.04954528808594 5547.31591796875 192.0567626953125 4123.17138671875 196.08065795898438 6783.265625 196.098388671875 9682.994140625 196.1312713623047 11524.16796875 196.1506805419922 6527.443359375 196.16700744628906 6292.6123046875 196.20877075195312 4989.97412109375 196.22923278808594 7186.93310546875 196.25474548339844 10881.025390625 196.28598022460938 5119.41552734375 196.31146240234375 7695.94482421875 196.33731079101562 6830.46533203125 196.46839904785156 4534.1015625 199.1885528564453 7096.43603515625 199.23130798339844 4247.9599609375 200.02578735351562 8189.57666015625 202.8258819580078 4737.79345703125 206.31887817382812 5557.103515625 235.90786743164062 4139.98681640625 261.0066833496094 461839.6875 261.1203308105469 7706.94140625 270.9051208496094 6294.9228515625 283.8610534667969 16117.642578125 324.1846618652344 6484.5185546875 324.270751953125 5174.7548828125 324.3602600097656 6557.478515625 324.3957214355469 6585.27587890625 340.9615173339844 119955.0 341.02130126953125 6131.86279296875 341.0628356933594 11160.310546875 341.4002685546875 4475.33056640625 353.8351135253906 6507.18408203125 353.9167785644531 8704.3486328125 356.19647216796875 4963.46923828125 443.06390380859375 22480.87109375 464.21649169921875 9892.212890625 481.7043151855469 6237.0 494.5273742675781 5230.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006676553 PEPMASS=261.006653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676553 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676553 SCANS=550 64.75590515136719 5661.0283203125 70.38449096679688 5568.29150390625 70.39079284667969 7146.07275390625 70.39298248291016 7076.6630859375 70.39645385742188 7895.15283203125 70.4030990600586 15886.99609375 70.41021728515625 14195.4716796875 70.41423034667969 9868.7412109375 70.419677734375 19270.568359375 70.4261474609375 14652.1826171875 70.43254089355469 9306.3212890625 70.43579864501953 5256.79736328125 70.43891906738281 12982.740234375 70.4444580078125 7171.6669921875 70.45018768310547 10072.4326171875 70.45402526855469 9143.0986328125 70.45955657958984 24219.76953125 70.46414184570312 12495.0908203125 70.46888732910156 4873.20361328125 70.47138214111328 8880.009765625 70.47575378417969 5209.4912109375 70.47848510742188 13585.16015625 70.488037109375 7189.80029296875 70.4961166381836 13734.3486328125 70.50115966796875 4965.19091796875 70.51338195800781 6382.185546875 70.52096557617188 8282.4580078125 70.52509307861328 7320.59423828125 70.52727508544922 6715.767578125 70.53887176513672 8157.0185546875 70.56334686279297 6344.06787109375 79.9574966430664 106064.734375 80.96534729003906 68967.75 85.25926971435547 16715.234375 85.26663208007812 7899.0751953125 91.05562591552734 19850.65625 93.0345230102539 8143.55224609375 93.69717407226562 5716.744140625 93.7166748046875 7240.12060546875 93.7258071899414 7003.36376953125 93.73745727539062 13219.140625 93.74291229248047 14112.837890625 93.75132751464844 14949.7919921875 93.76100158691406 7954.89306640625 93.78508758544922 7444.57958984375 93.7986068725586 7562.7109375 93.80506896972656 14955.720703125 93.81462860107422 6228.3994140625 93.82056427001953 7667.07080078125 93.82743072509766 7973.2109375 93.84059143066406 6742.06494140625 93.84484100341797 4718.458984375 93.86881256103516 5280.82958984375 93.8707504272461 5348.1181640625 93.89618682861328 7114.4501953125 93.92445373535156 9648.876953125 93.9473876953125 6478.001953125 96.96017456054688 117034.5234375 105.28825378417969 4972.59130859375 107.0503158569336 55510.47265625 109.0293197631836 31315.240234375 109.0658950805664 33514.6875 119.05029296875 87354.375 121.02909851074219 17719.365234375 121.57794189453125 6032.68701171875 122.58073425292969 6235.74169921875 125.02469635009766 11622.4306640625 130.89430236816406 5170.0478515625 130.90049743652344 5100.6875 130.91249084472656 9145.599609375 130.92416381835938 9255.0263671875 130.9370880126953 9525.1162109375 130.95562744140625 5640.97607421875 130.9962158203125 10982.9150390625 131.0092315673828 9786.0732421875 131.0458526611328 10303.3876953125 131.1197052001953 13570.880859375 131.14952087402344 6046.1767578125 135.0450897216797 1120151.25 135.80223083496094 5629.59521484375 136.47190856933594 5261.03759765625 137.06076049804688 1219842.625 137.07754516601562 9694.5419921875 138.06248474121094 7953.36767578125 143.7277069091797 6328.23681640625 145.58139038085938 5472.310546875 150.430419921875 6645.6767578125 153.0564422607422 8167.240234375 167.0932159423828 5708.55322265625 179.03671264648438 15884.7353515625 180.3355712890625 7968.15380859375 180.3431396484375 18159.576171875 180.3551788330078 5527.4921875 180.69375610351562 19223.208984375 180.70059204101562 10540.029296875 180.803955078125 25532.171875 180.8114776611328 12884.6484375 180.81837463378906 32885.81640625 180.82574462890625 24123.091796875 180.8406219482422 31744.0078125 180.8475799560547 20642.8671875 180.86289978027344 38581.7890625 180.86929321289062 19319.560546875 180.87716674804688 36331.7890625 180.89208984375 37111.6953125 180.8992156982422 34884.80078125 180.91409301757812 39036.7578125 180.92152404785156 47681.3046875 180.92855834960938 45555.75390625 180.93621826171875 48735.47265625 180.94357299804688 43995.5703125 180.95071411132812 55816.390625 180.958251953125 66015.96875 180.96548461914062 59854.84375 180.9803924560547 71118.7578125 180.98768615722656 95208.9296875 180.99502563476562 77554.7578125 181.00234985351562 121656.875 181.0095977783203 97980.984375 181.01731872558594 139560.859375 181.0243682861328 82871.09375 181.0502166748047 17603686.0 181.06871032714844 103512.90625 181.07566833496094 135036.96875 181.08314514160156 105908.0 181.09085083007812 128203.6328125 181.09793090820312 88611.296875 181.10549926757812 108758.640625 181.1125946044922 76313.0234375 181.1201934814453 81808.8359375 181.12747192382812 66424.875 181.135009765625 68267.90625 181.14218139648438 55761.953125 181.1718292236328 46393.25 181.17921447753906 42615.39453125 181.18638610839844 41813.671875 181.2307891845703 35988.3359375 181.23794555664062 25899.794921875 181.555908203125 14346.1962890625 181.5622100830078 8096.63037109375 181.71995544433594 5553.11279296875 181.72604370117188 14847.30859375 181.74961853027344 11642.3359375 181.76043701171875 18399.974609375 182.05386352539062 99748.0234375 192.13832092285156 10071.494140625 195.56028747558594 12530.1572265625 195.58843994140625 9477.390625 195.62112426757812 6908.400390625 195.6426239013672 11279.5 195.66720581054688 9882.3681640625 195.72012329101562 9171.529296875 195.75535583496094 11103.349609375 195.77239990234375 12179.923828125 195.86376953125 5724.9033203125 195.967529296875 6566.98583984375 197.04478454589844 53010.48828125 199.17320251464844 5808.94189453125 200.01193237304688 11925.2265625 261.0810852050781 8284.044921875 270.9471435546875 15245.7626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676554 PEPMASS=523.021484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676554 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676554 SCANS=556 130.8673095703125 5330.40234375 130.91082763671875 10323.8818359375 130.92539978027344 4273.056640625 130.95960998535156 6329.04833984375 130.9962615966797 8630.0634765625 131.01768493652344 6296.96728515625 131.02896118164062 9480.4931640625 131.076171875 5282.51953125 136.43878173828125 3327.175048828125 137.0530548095703 4809.3046875 155.73577880859375 4280.8134765625 167.08755493164062 3768.592529296875 181.05084228515625 7393.27490234375 192.13616943359375 7688.36181640625 195.5376739501953 10724.29296875 195.61952209472656 12521.5810546875 195.65135192871094 7071.92919921875 195.68695068359375 9043.9521484375 195.71144104003906 5312.4296875 195.7378692626953 5033.52099609375 195.7540283203125 6017.36669921875 195.8173828125 5677.515625 195.83547973632812 5159.29296875 195.89781188964844 3913.90771484375 195.91189575195312 4618.70947265625 195.93931579589844 3829.52392578125 196.07806396484375 3453.22900390625 199.17481994628906 6351.126953125 200.0093536376953 11873.759765625 206.28265380859375 5661.59375 207.4287567138672 4015.77294921875 234.14308166503906 4218.78759765625 235.0041961669922 4012.369873046875 235.9624786376953 3715.97900390625 261.0066223144531 562149.25 261.0675354003906 5535.56005859375 261.07684326171875 5194.40869140625 270.9422912597656 10370.52734375 283.86175537109375 20053.80078125 323.38372802734375 10884.671875 323.5670166015625 4438.3115234375 340.90313720703125 7039.2890625 340.9627685546875 160555.25 341.01312255859375 12661.4697265625 341.0406494140625 22446.84375 341.0858459472656 8441.0048828125 353.88055419921875 11140.6640625 366.9211120605469 3833.541015625 384.4809875488281 5981.12841796875 398.09722900390625 4604.90087890625 443.06451416015625 24614.490234375 464.1401672363281 9788.623046875 481.67877197265625 9229.43359375 502.32562255859375 4132.89306640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676555 PEPMASS=261.007721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676555 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676555 SCANS=550 61.831539154052734 60636.5078125 70.61905670166016 104417.7109375 70.6235580444336 131498.203125 70.62760162353516 76837.1171875 70.63046264648438 98386.9140625 70.63687896728516 204308.0 70.64154815673828 156435.3125 70.64703369140625 190985.28125 70.65689849853516 97199.6015625 70.66093444824219 131838.109375 70.66583251953125 54087.05859375 70.6744613647461 179608.71875 70.67881774902344 47334.57421875 70.68366241455078 103342.2265625 70.69194793701172 105322.2109375 70.70223999023438 106952.0625 70.70630645751953 75766.546875 70.7099838256836 81455.53125 70.71672058105469 77186.1328125 70.72093963623047 57955.7265625 70.72335815429688 61655.11328125 70.72756958007812 69387.3671875 70.73343658447266 74222.8203125 70.74541473388672 49146.1328125 79.95769500732422 513372.25 80.96554565429688 413981.125 83.94884490966797 42403.71484375 85.03279876708984 55181.91015625 85.07797241210938 61873.37890625 85.26441192626953 172605.6875 91.05575561523438 64441.5 94.01598358154297 58067.79296875 94.01956939697266 51263.3046875 94.03728485107422 100692.1015625 94.0433578491211 144689.203125 94.0525131225586 111170.8125 94.07244873046875 96902.78125 94.09221649169922 124560.203125 94.11026763916016 71952.21875 94.12084197998047 70929.3984375 94.13853454589844 112276.4296875 94.15241241455078 61236.3125 94.16492462158203 75399.34375 94.17758178710938 65273.37890625 94.19226837158203 73567.6015625 94.2451171875 50417.77734375 96.96043395996094 762011.375 104.86421203613281 50488.90625 107.05037689208984 226253.390625 109.02950286865234 134933.890625 109.03771209716797 44777.8203125 109.06605529785156 96355.34375 109.4919204711914 47044.96875 113.03064727783203 53512.70703125 119.05078125 245755.84375 121.03092956542969 59150.56640625 125.02466583251953 93121.3203125 129.36459350585938 45360.93359375 131.33700561523438 102347.5078125 131.3433380126953 114943.9921875 131.38796997070312 77198.25 131.4041748046875 100442.375 131.41470336914062 88537.9375 131.42132568359375 79692.1796875 131.431884765625 70616.890625 131.43898010253906 46367.19921875 131.45130920410156 82695.859375 131.497314453125 90919.84375 135.04539489746094 5425185.0 137.06112670898438 5191447.5 167.93927001953125 52568.2421875 180.90721130371094 143382.046875 180.91433715820312 199983.984375 180.9368896484375 218071.859375 180.9440460205078 296806.71875 180.9510498046875 229407.046875 180.95843505859375 316683.5 180.98080444335938 358702.46875 180.98789978027344 360800.09375 180.9955596923828 486082.21875 181.00262451171875 433084.34375 181.01034545898438 655842.8125 181.01734924316406 523441.5 181.02528381347656 488157.34375 181.05072021484375 85893880.0 181.0678253173828 487500.34375 181.0764617919922 591202.4375 181.0836944580078 641233.375 181.0909423828125 480937.40625 181.10597229003906 484037.15625 181.11317443847656 407841.875 181.1281280517578 347351.375 181.13514709472656 275388.4375 181.1502227783203 290298.0625 181.1573944091797 247830.875 181.17236328125 273349.9375 181.17926025390625 151944.25 181.75010681152344 61041.5625 181.75936889648438 72120.015625 185.0945587158203 52551.24609375 192.26165771484375 66676.6171875 192.27886962890625 60130.38671875 196.18475341796875 95073.421875 196.1953887939453 95693.96875 196.2440185546875 58435.43359375 196.26759338378906 174064.625 196.31048583984375 118807.0859375 196.34315490722656 62402.109375 196.3584442138672 122136.484375 196.38172912597656 78495.421875 196.44357299804688 69222.03125 196.4650115966797 84817.3515625 196.544189453125 65909.2734375 197.04554748535156 322412.9375 199.1360626220703 65146.87109375 199.9659423828125 131341.359375 206.1802520751953 64873.921875 233.13467407226562 52592.91015625 241.79217529296875 59189.05078125 260.9451599121094 85342.25 261.00531005859375 67649.3671875 266.2825927734375 56377.75 271.11590576171875 66548.765625 271.4866638183594 48517.12109375 273.61224365234375 63804.39453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676556 PEPMASS=523.02301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676556 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676556 SCANS=532 131.3698272705078 6321.59521484375 131.37425231933594 6953.45947265625 131.3815460205078 9667.8740234375 131.41305541992188 11662.56640625 131.44085693359375 5416.96875 131.46780395507812 5323.26953125 131.48260498046875 5471.5078125 131.5008544921875 6504.68310546875 131.6448974609375 3828.82763671875 138.0199432373047 4122.42333984375 153.3557586669922 4049.07470703125 159.94349670410156 3978.0810546875 169.62574768066406 3737.757080078125 181.04685974121094 4253.8701171875 193.94219970703125 4007.624755859375 196.23760986328125 8315.0517578125 196.27366638183594 6770.05224609375 196.2992401123047 13225.3076171875 196.3215789794922 6696.234375 196.3424530029297 6483.1376953125 196.35874938964844 4859.96533203125 196.3992919921875 9045.380859375 196.4365234375 4019.729248046875 196.45762634277344 7451.0380859375 196.4788360595703 8508.392578125 196.4995574951172 5069.55224609375 196.53707885742188 6721.65283203125 199.1362762451172 5558.91796875 199.96534729003906 8238.63671875 202.0570068359375 4022.953125 202.9459991455078 3900.2763671875 219.3834991455078 3835.438720703125 236.69482421875 3948.3984375 239.47671508789062 4005.211181640625 257.5914001464844 3825.729736328125 260.9479064941406 9896.4130859375 261.0073547363281 458486.4375 271.0643615722656 5361.76611328125 271.1529846191406 4586.00537109375 273.610595703125 5176.53369140625 280.66058349609375 4519.79638671875 280.74090576171875 3559.447998046875 282.7568664550781 3576.12158203125 283.86419677734375 17236.37109375 324.4602966308594 5876.7587890625 324.5783996582031 5628.36328125 324.6368713378906 4148.44921875 340.82086181640625 9816.3798828125 340.96417236328125 152624.546875 341.0307312011719 26954.08203125 341.1434326171875 4923.6826171875 354.05535888671875 4458.185546875 354.0965576171875 5599.251953125 354.15411376953125 5640.525390625 388.4790954589844 4941.33056640625 433.6311950683594 4095.488525390625 443.0660095214844 29340.775390625 463.9065856933594 10547.7705078125 467.3423767089844 3947.9208984375 481.565673828125 4590.47216796875 481.9294738769531 6404.57861328125 486.0762634277344 3768.588134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676557 PEPMASS=545.002991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676557 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676557 SCANS=598 146.9120635986328 4384.22412109375 155.51556396484375 4133.62451171875 166.28009033203125 4262.3525390625 182.04957580566406 4181.07958984375 184.00071716308594 4541.6318359375 192.30447387695312 4445.2548828125 192.32228088378906 6524.30712890625 196.1151885986328 8080.80517578125 196.13404846191406 9457.5810546875 196.15618896484375 6041.232421875 196.21359252929688 8800.8125 196.232177734375 8062.74951171875 196.27264404296875 8484.572265625 196.30059814453125 5219.11669921875 196.32293701171875 7423.6181640625 196.33676147460938 5587.013671875 196.3570556640625 3836.339111328125 196.40382385253906 5913.14697265625 199.13565063476562 5339.22607421875 199.97048950195312 8546.6513671875 206.17730712890625 6558.6943359375 215.99612426757812 4740.89013671875 236.14695739746094 5506.3173828125 243.1414337158203 4046.542236328125 259.87060546875 4333.9208984375 260.9421691894531 5624.42724609375 261.00775146484375 27342.33984375 262.0099182128906 23535.56640625 271.20281982421875 11177.833984375 278.5447082519531 5636.513671875 281.49932861328125 4248.078125 283.8639221191406 17689.69921875 296.8897399902344 3823.014404296875 316.05694580078125 4486.74462890625 324.2380065917969 4489.78857421875 324.3271179199219 5082.05419921875 324.54010009765625 5011.17138671875 324.5729064941406 4957.32958984375 329.82965087890625 3918.720703125 340.82391357421875 9115.09375 341.02020263671875 25349.509765625 349.2066650390625 6534.83984375 354.1872253417969 4915.46875 354.2227478027344 11571.365234375 438.1688232421875 4196.99365234375 463.901611328125 11174.921875 464.2552795410156 4006.639892578125 475.30517578125 6392.27783203125 482.1397705078125 8094.05029296875 534.7638549804688 3924.468994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676558 PEPMASS=261.00769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676558 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676558 SCANS=556 66.26597595214844 89784.7421875 69.5371322631836 71485.578125 70.63341522216797 72926.5546875 70.63790130615234 127363.265625 70.64225769042969 84971.0 70.65082550048828 154722.75 70.65462493896484 244001.015625 70.65885162353516 241132.984375 70.66293334960938 132394.65625 70.66864013671875 100425.1953125 70.67526245117188 125320.4296875 70.68024444580078 307644.34375 70.68976593017578 280962.59375 70.69786834716797 171643.59375 70.71104431152344 99896.5 70.71522521972656 144316.484375 70.72415161132812 112160.2265625 70.7288818359375 134317.234375 70.73261260986328 144958.609375 70.7371826171875 69737.703125 70.74132537841797 113611.8203125 70.7464828491211 105713.015625 70.75018310546875 113676.15625 70.75475311279297 77060.03125 70.75853729248047 126973.9765625 70.7630844116211 99851.1015625 70.77169799804688 77253.84375 70.7763900756836 88846.765625 70.8288345336914 54141.5 79.95758819580078 627315.3125 80.9654769897461 474809.28125 85.25025939941406 74502.8515625 85.26224517822266 166131.90625 85.27249908447266 64947.75 86.05242156982422 76733.3046875 91.05554962158203 98257.3671875 94.0328598022461 86595.59375 94.05379486083984 73330.7265625 94.05913543701172 132395.625 94.06623077392578 206218.140625 94.07305145263672 57967.0625 94.08135223388672 58539.203125 94.08448791503906 55586.78125 94.09162902832031 169623.71875 94.09867095947266 130541.4140625 94.10250091552734 71751.484375 94.10873413085938 99224.15625 94.11287689208984 138991.078125 94.12492370605469 139042.5 94.14566802978516 89328.6484375 94.15147399902344 116385.90625 94.16107940673828 88720.5625 94.16525268554688 87604.1640625 94.17266845703125 102342.484375 94.17790985107422 90764.9140625 94.18653869628906 106212.609375 96.96041870117188 842670.1875 107.05038452148438 276468.8125 109.02953338623047 180625.640625 109.06605529785156 197208.8125 111.8600845336914 63230.3203125 114.90392303466797 65376.93359375 119.0506362915039 399543.28125 131.36761474609375 88345.1015625 131.38059997558594 123722.3515625 131.41146850585938 124176.9375 131.42872619628906 149257.140625 131.4451141357422 95525.671875 131.45574951171875 85096.6015625 131.46551513671875 97510.8359375 131.4790496826172 110916.4453125 131.50086975097656 80676.9609375 131.5179901123047 97527.296875 131.52059936523438 97359.3984375 131.56076049804688 57270.53125 131.56704711914062 78969.1875 135.04531860351562 6865832.5 137.06100463867188 6573009.0 153.1650390625 61563.2890625 162.856201171875 72251.625 174.97433471679688 75239.734375 180.8557891845703 255074.84375 180.86212158203125 119624.5546875 180.89247131347656 255180.125 180.89962768554688 218393.265625 180.96607971191406 421594.21875 180.9732666015625 335349.28125 180.98074340820312 501578.34375 180.98805236816406 506251.3125 180.99537658691406 574865.75 181.0028533935547 629161.375 181.01011657714844 731646.9375 181.01742553710938 686855.75 181.0250244140625 713650.875 181.05062866210938 108530144.0 181.07640075683594 544020.1875 181.0838165283203 790080.0 181.0911102294922 686370.5625 181.09835815429688 578719.0 181.10604858398438 552694.0625 181.11314392089844 564467.4375 181.12803649902344 497767.03125 181.13519287109375 352653.53125 181.17977905273438 319480.125 181.18655395507812 145082.859375 192.1827392578125 92110.71875 196.2119903564453 88942.3671875 196.23545837402344 98206.1875 196.2543182373047 119446.0546875 196.29269409179688 224102.890625 196.3231658935547 121322.7265625 196.3496856689453 130761.34375 196.3924560546875 62963.78515625 196.4105682373047 183271.640625 196.4585418701172 89926.5859375 196.4871826171875 111527.140625 196.49398803710938 113671.328125 196.5782928466797 85651.8671875 197.04563903808594 354941.84375 199.14039611816406 133790.5625 199.96673583984375 104453.96875 206.1828155517578 132930.515625 206.8861846923828 70450.75 214.16587829589844 65097.62890625 236.4535369873047 74172.46875 247.09214782714844 69340.765625 248.3054962158203 70730.234375 250.46861267089844 74927.125 260.95220947265625 120262.15625 260.9959411621094 73398.2421875 262.0040588378906 71629.6484375 271.00732421875 114912.453125 271.0670166015625 81311.328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676559 PEPMASS=523.023193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676559 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676559 SCANS=536 130.7204132080078 3478.551513671875 131.38125610351562 7007.39892578125 131.39129638671875 9741.9375 131.4130096435547 7539.48095703125 131.42384338378906 3884.011474609375 131.42999267578125 3732.441162109375 131.43873596191406 4904.12255859375 131.48025512695312 9667.8935546875 131.49920654296875 6105.287109375 131.5282745361328 8009.68310546875 167.00991821289062 5254.685546875 173.38681030273438 4587.1884765625 196.25624084472656 9496.6513671875 196.2756805419922 9181.8642578125 196.29827880859375 6969.08056640625 196.3263702392578 8902.806640625 196.3583221435547 9014.9970703125 196.37481689453125 5842.32763671875 196.42010498046875 9515.8447265625 196.4664764404297 5782.2744140625 196.50340270996094 8364.078125 196.58895874023438 4764.25390625 199.1431884765625 6620.4912109375 199.9684600830078 10982.9853515625 240.8529052734375 5098.66845703125 260.9501953125 9876.4716796875 261.0073547363281 450680.625 271.1662902832031 5582.8876953125 279.51092529296875 4102.943359375 283.86370849609375 15979.8349609375 303.566650390625 4700.78759765625 324.5321350097656 6275.42138671875 324.5863952636719 6770.13525390625 324.72784423828125 4438.46826171875 340.8309326171875 7460.658203125 340.96380615234375 154028.984375 341.04425048828125 27865.033203125 349.2073059082031 6415.96826171875 353.8298034667969 5486.82666015625 354.1739501953125 5050.4951171875 360.522216796875 4781.39794921875 443.06427001953125 26736.63671875 463.915771484375 10152.6806640625 472.8211364746094 5315.51708984375 475.314453125 7466.578125 481.623046875 8333.2451171875 504.73931884765625 3592.089111328125 506.2500305175781 4813.19287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676560 PEPMASS=545.005737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676560 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676560 SCANS=606 172.09979248046875 3960.25537109375 191.07485961914062 6485.39697265625 191.0926055908203 12421.232421875 191.11607360839844 16872.25 191.14727783203125 8281.4453125 192.28819274902344 8547.05859375 196.1653594970703 6798.45703125 196.18130493164062 8920.4794921875 196.20004272460938 5771.9951171875 196.21644592285156 8976.283203125 196.24945068359375 5210.41943359375 196.27879333496094 8076.8330078125 196.2964324951172 7388.73583984375 196.3198699951172 6203.994140625 196.34202575683594 9709.3232421875 196.42181396484375 8812.23046875 196.50306701660156 6226.20166015625 196.5760955810547 4538.7001953125 199.13951110839844 7515.16015625 199.9678192138672 11078.9775390625 206.1788330078125 6373.021484375 260.9459533691406 7085.38623046875 261.0072326660156 20713.04296875 262.0109558105469 20714.19140625 271.1561584472656 10968.0859375 273.60760498046875 5254.16943359375 281.2096862792969 4346.248046875 281.3892517089844 4389.85498046875 283.8634948730469 16011.8876953125 324.4544982910156 8943.6923828125 324.5865783691406 5397.8837890625 340.8284606933594 11480.458984375 341.0369873046875 27042.509765625 354.1613464355469 12342.1123046875 377.9385681152344 3953.402099609375 393.59173583984375 3844.050537109375 397.30938720703125 3611.12255859375 428.8132019042969 4035.59814453125 441.9450988769531 4534.84619140625 463.9100646972656 11238.021484375 473.14251708984375 4270.5419921875 482.0530090332031 9753.6953125 532.5551147460938 4601.14990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676561 PEPMASS=261.007599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676561 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676561 SCANS=564 70.5976791381836 65423.06640625 70.61151123046875 104414.3359375 70.61589813232422 197005.90625 70.62151336669922 61631.2890625 70.62857055664062 186552.546875 70.63330078125 308552.1875 70.6379165649414 90863.6875 70.6406478881836 163295.9375 70.64308166503906 154541.484375 70.64801788330078 83632.8125 70.6529769897461 95013.2265625 70.66678619384766 209398.8125 70.67094421386719 89252.4140625 70.67552185058594 106795.203125 70.68441009521484 125109.0703125 70.6977767944336 121418.65625 70.70354461669922 134606.375 70.70891571044922 63870.0703125 70.71522521972656 113377.625 70.73218536376953 110144.6484375 70.74915313720703 76339.5546875 79.9577407836914 701876.75 80.96551513671875 530138.8125 82.65408325195312 56035.1015625 84.80635070800781 51840.359375 85.09883117675781 95107.5 85.15960693359375 54516.8359375 85.2682113647461 180103.515625 91.05518341064453 90182.4296875 93.37366485595703 63144.2421875 94.00556945800781 108200.984375 94.03276062011719 193382.984375 94.04410552978516 186932.15625 94.0674819946289 92539.34375 94.07228088378906 76581.875 94.08515930175781 155750.015625 94.10546875 109498.1484375 94.11351013183594 58877.69921875 94.13194274902344 101760.75 94.15787506103516 131167.796875 96.9604263305664 926415.6875 99.61715698242188 56864.46484375 107.05046081542969 339516.71875 109.02973937988281 211432.34375 109.06643676757812 175457.0 111.54248046875 55188.42578125 111.83678436279297 57968.796875 115.31243896484375 58444.42578125 119.05058288574219 394829.0625 125.0244369506836 65403.2734375 125.41655731201172 55479.81640625 131.1465301513672 57074.75390625 131.3220977783203 91818.3125 131.33241271972656 168740.609375 131.34341430664062 118819.15625 131.37576293945312 130868.078125 131.3874969482422 138746.9375 131.41122436523438 80734.2578125 131.42431640625 59909.66796875 131.43931579589844 70800.640625 135.0454559326172 7120504.0 137.06109619140625 6811908.5 147.79539489746094 67721.4453125 161.13870239257812 54041.01953125 167.01885986328125 71245.5703125 172.58250427246094 58037.94921875 180.9293670654297 330452.46875 180.9363250732422 275549.125 180.951416015625 315544.34375 180.95851135253906 392190.5625 180.97352600097656 478470.0 180.98049926757812 394743.75 180.99557495117188 654389.375 181.00267028808594 614461.75 181.01019287109375 725318.1875 181.0175323486328 794169.9375 181.02508544921875 528919.8125 181.0507354736328 113484432.0 181.06837463378906 834964.375 181.0762176513672 793791.25 181.08360290527344 706715.1875 181.0912322998047 745292.5625 181.09852600097656 699530.625 181.10568237304688 514004.71875 181.1354217529297 407983.59375 181.14266967773438 326864.25 181.1500701904297 417470.25 181.15740966796875 320924.875 181.48976135253906 114830.8203125 181.49539184570312 59064.83984375 192.46217346191406 85918.5546875 196.16815185546875 178775.890625 196.2482147216797 209848.234375 196.30726623535156 126752.4375 196.33480834960938 92606.21875 196.36207580566406 85057.3984375 196.39292907714844 66351.84375 196.4197235107422 93222.265625 196.43927001953125 65767.8203125 196.47398376464844 56590.73046875 196.49887084960938 66416.6953125 197.04559326171875 374238.625 199.14279174804688 87297.90625 199.97340393066406 135675.078125 206.19451904296875 114466.9609375 213.7307891845703 61573.64453125 219.298583984375 70104.6875 235.92991638183594 64226.21875 249.3397674560547 71781.734375 260.9653625488281 80448.03125 271.40185546875 152963.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006676562 PEPMASS=523.022827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676562 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676562 SCANS=539 131.33209228515625 10621.8798828125 131.35260009765625 8728.9267578125 131.37530517578125 8280.232421875 131.3997344970703 5918.06982421875 131.41033935546875 5974.85546875 131.4302215576172 8392.701171875 131.44378662109375 4938.57861328125 131.45994567871094 8329.4404296875 131.47653198242188 3541.701171875 131.48086547851562 3376.293701171875 131.50433349609375 8366.64453125 173.68544006347656 5876.38525390625 191.06982421875 7194.2529296875 191.11245727539062 17668.12890625 191.1337127685547 13806.845703125 192.4512481689453 9531.1806640625 196.11956787109375 4838.025390625 196.1803741455078 5319.822265625 196.1989288330078 9953.1376953125 196.23939514160156 8752.7958984375 196.27951049804688 7838.57080078125 196.31979370117188 7507.0546875 196.3411407470703 7416.1796875 196.37413024902344 10332.7685546875 196.3971405029297 7508.50830078125 196.45492553710938 6886.7998046875 196.5320281982422 5798.80908203125 199.97613525390625 10626.587890625 206.18763732910156 7289.57421875 235.88401794433594 4512.76220703125 260.9530029296875 8945.970703125 261.00732421875 447737.0625 271.3837890625 10062.046875 283.86212158203125 14448.447265625 324.6497497558594 5028.58984375 340.842041015625 11024.4755859375 340.9638671875 166299.90625 341.0520324707031 29261.09375 343.40081787109375 4764.1630859375 354.46258544921875 13174.5009765625 443.0658874511719 24436.255859375 463.9289855957031 8470.2177734375 482.46435546875 7929.0478515625 486.1659851074219 3976.63330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676563 PEPMASS=545.005676 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Dihydrocaffeic_acid_3O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Dihydrocaffeic_Acid3O_Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O INCHI=InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) INCHIAUX=MIMULQQHBAZGER-UHFFFAOYSA-N PUBMED=49844181.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676563 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676563 SCANS=613 147.30555725097656 3760.03759765625 152.99365234375 4280.17333984375 166.35787963867188 3674.53564453125 167.0004425048828 5778.97412109375 167.0262451171875 4433.37451171875 191.08241271972656 9291.5595703125 191.10179138183594 13709.12109375 191.11627197265625 14956.6748046875 191.1334228515625 11453.4765625 192.43556213378906 7631.56591796875 196.10096740722656 10188.7041015625 196.1458740234375 6030.84619140625 196.16387939453125 5824.34716796875 196.18954467773438 10319.4375 196.2109832763672 8024.87744140625 196.2329864501953 4911.35546875 196.24197387695312 5394.0498046875 196.25791931152344 6572.39111328125 196.2758026123047 6576.96484375 196.3047637939453 6993.91259765625 196.3197784423828 4206.0068359375 196.33798217773438 5562.95166015625 196.38284301757812 7326.30078125 199.14369201660156 5600.73681640625 199.97608947753906 9682.306640625 206.175537109375 6463.109375 220.1814727783203 5047.74951171875 257.6626892089844 4028.167724609375 260.9410095214844 7185.99853515625 261.0074157714844 24114.408203125 262.0109558105469 15553.5673828125 271.3638000488281 10696.4912109375 283.8637390136719 15639.62890625 324.14569091796875 5224.6337890625 324.30096435546875 9005.365234375 324.5423889160156 5804.626953125 340.82305908203125 7982.45068359375 341.0472412109375 28103.130859375 349.5210876464844 3921.25244140625 354.4322814941406 13902.6669921875 456.2315368652344 4263.40185546875 458.79046630859375 3639.340576171875 463.899169921875 10989.923828125 466.03509521484375 5413.09765625 482.42364501953125 9040.193359375 501.8343505859375 4749.73095703125 521.1356201171875 3956.517333984375 530.61181640625 4187.8642578125 554.499267578125 4052.125244140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676564 PEPMASS=181.050171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676564 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676564 SCANS=716 54.52494430541992 5846.72705078125 54.527645111083984 10057.634765625 54.53047180175781 11690.4296875 54.53409194946289 9915.7958984375 54.53665542602539 8640.1591796875 54.53947830200195 22863.775390625 54.54169464111328 26018.830078125 54.54586410522461 15528.9609375 54.5531120300293 22075.0 54.55823516845703 15103.318359375 54.56144332885742 21658.705078125 54.56489944458008 7161.4931640625 54.56688690185547 11057.3759765625 54.569183349609375 6744.96630859375 54.57356262207031 14099.767578125 54.58106231689453 15682.9384765625 54.58647918701172 10644.1845703125 54.588478088378906 11312.576171875 54.5913200378418 16037.5068359375 54.59426498413086 9988.611328125 54.5970573425293 21210.63671875 54.60292053222656 7105.6357421875 54.610103607177734 11811.2509765625 54.616939544677734 12207.923828125 54.61850357055664 12101.2685546875 54.62309646606445 10563.5234375 54.630313873291016 9913.63671875 54.63594055175781 9684.072265625 54.6380500793457 7469.974609375 54.64235305786133 5526.46484375 54.6477165222168 11226.8076171875 54.65030288696289 7714.57275390625 54.65938949584961 8668.1064453125 54.662330627441406 6673.0888671875 54.671974182128906 7063.47216796875 54.67336654663086 6882.86767578125 54.6945915222168 5875.64404296875 59.014137268066406 33501.05078125 66.7755355834961 3749.32861328125 70.03189849853516 4996.5361328125 70.03553009033203 5524.91748046875 70.04871368408203 11499.0810546875 70.05208587646484 14816.408203125 70.05752563476562 8440.0244140625 70.06260681152344 4093.9541015625 70.06889343261719 15537.6513671875 70.07439422607422 12318.291015625 70.0807113647461 10915.89453125 70.08940124511719 7093.8798828125 70.09171295166016 4912.23974609375 70.09727478027344 7545.83837890625 70.10225677490234 9449.046875 70.1168441772461 17442.392578125 70.12236785888672 7238.0458984375 70.12734985351562 9145.478515625 70.13178253173828 6040.0771484375 70.13754272460938 6186.06689453125 70.1407470703125 6233.15869140625 70.1487045288086 4180.95703125 70.15447998046875 6951.52880859375 70.17205810546875 6041.73681640625 70.1774673461914 3752.71630859375 70.18041229248047 4148.9892578125 70.18518829345703 5214.43798828125 70.1957015991211 4101.1025390625 70.21619415283203 4966.943359375 75.53378295898438 3607.10986328125 81.0347900390625 20063.248046875 82.52513122558594 4238.9189453125 85.2813491821289 12236.572265625 93.07115173339844 36278.22265625 93.25305938720703 5038.9248046875 93.25851440429688 8955.2744140625 93.26667022705078 4840.3193359375 93.28008270263672 13056.8154296875 93.28433227539062 12480.1552734375 93.29267120361328 9549.1376953125 93.30281829833984 5252.9677734375 93.31546020507812 4877.677734375 93.32837677001953 5948.22900390625 93.34117126464844 6120.41845703125 93.34765625 11744.705078125 93.36331176757812 4919.4453125 93.383056640625 8708.2060546875 93.40868377685547 5182.3056640625 93.4399185180664 5020.5087890625 93.52175903320312 4457.95849609375 93.76331329345703 3951.320068359375 95.05023193359375 29933.828125 107.05033111572266 43521.21484375 109.02960968017578 329903.34375 109.06598663330078 523471.90625 109.4802474975586 3719.534423828125 119.05036163330078 932080.5 121.02959442138672 187440.234375 122.0374755859375 27542.765625 130.24061584472656 5564.88671875 130.27737426757812 8785.5478515625 130.28392028808594 10061.26953125 130.32290649414062 7590.81103515625 130.3435821533203 3835.572998046875 130.35723876953125 5038.30322265625 130.3710174560547 8033.515625 130.385986328125 7364.68017578125 130.39414978027344 6308.40771484375 130.41064453125 7584.65234375 130.490234375 6182.9453125 130.5353240966797 5379.63330078125 131.10594177246094 3539.68115234375 135.04544067382812 170462.59375 136.590576171875 4566.1904296875 136.5974884033203 11403.78125 136.69683837890625 4211.24169921875 136.70033264160156 8043.9208984375 136.7347412109375 6070.923828125 136.73922729492188 7856.9921875 136.7545623779297 5037.4482421875 136.75840759277344 8328.119140625 136.77345275878906 6244.080078125 136.77786254882812 8166.1396484375 136.8074951171875 6552.828125 136.81190490722656 8339.9404296875 136.81658935546875 10015.6025390625 136.83567810058594 13185.15234375 136.84588623046875 9254.3642578125 136.85055541992188 10608.458984375 136.85545349121094 11054.0576171875 136.86004638671875 13258.880859375 136.86595153808594 7982.89208984375 136.8700714111328 10986.1474609375 136.87445068359375 16206.0712890625 136.88409423828125 16898.416015625 136.8894500732422 12837.193359375 136.89413452148438 14096.3701171875 136.89993286132812 11661.0830078125 136.9035186767578 18130.380859375 136.90890502929688 15343.2421875 136.9136962890625 15502.052734375 136.9180450439453 20279.6171875 136.92417907714844 12761.3173828125 136.92776489257812 21048.146484375 136.9329376220703 17760.35546875 136.93817138671875 16298.2998046875 136.94232177734375 24123.103515625 136.94796752929688 17188.96875 136.95205688476562 25711.455078125 136.9575653076172 17875.259765625 136.96194458007812 23854.212890625 136.9667510986328 26517.80859375 136.9715576171875 28936.333984375 136.97677612304688 24725.392578125 136.981201171875 32010.16796875 136.9868621826172 26740.517578125 136.99073791503906 41498.23828125 136.99632263183594 30977.78125 137.0006866455078 41023.87109375 137.0054473876953 47365.28515625 137.0107421875 39900.171875 137.01524353027344 50592.0703125 137.02020263671875 55180.48046875 137.02488708496094 65713.0234375 137.0303955078125 60951.0625 137.03439331054688 92963.828125 137.0398712158203 64472.9921875 137.0439910888672 68124.9453125 137.06072998046875 12329103.0 137.07882690429688 66833.9140625 137.0829315185547 99842.1328125 137.08851623535156 58903.40625 137.09259033203125 76386.4765625 137.0977783203125 56736.21875 137.1025390625 53581.5546875 137.10748291015625 47313.00390625 137.11207580566406 51282.7734375 137.1172637939453 38364.390625 137.12203979492188 35872.0546875 137.126708984375 38812.33984375 137.1317901611328 30919.390625 137.136474609375 31653.453125 137.14149475097656 28665.17578125 137.14610290527344 30626.05078125 137.1512908935547 23489.64453125 137.15579223632812 26697.73046875 137.161376953125 19147.974609375 137.16537475585938 27373.123046875 137.17076110839844 19694.970703125 137.17523193359375 21943.408203125 137.18040466308594 17880.904296875 137.18502807617188 19806.568359375 137.18994140625 17853.09375 137.1949462890625 15612.0869140625 137.19960021972656 17270.927734375 137.20465087890625 15507.7841796875 137.2093963623047 16306.6318359375 137.21400451660156 16969.607421875 137.21998596191406 11171.61328125 137.22369384765625 17474.080078125 137.22874450683594 14115.3369140625 137.2339324951172 10984.162109375 137.2386474609375 11813.0078125 137.24322509765625 14541.2607421875 137.2543182373047 8967.4013671875 137.25758361816406 15973.9873046875 137.2632598876953 8799.294921875 137.2676239013672 10926.6552734375 137.27256774902344 10387.1328125 137.28330993652344 7363.9794921875 137.28680419921875 12519.017578125 137.29722595214844 7418.408203125 137.3015594482422 10743.8701171875 137.3067169189453 8372.92578125 137.31138610839844 8822.6943359375 137.3263397216797 7007.587890625 137.33071899414062 9182.40625 137.38998413085938 5056.44970703125 137.39393615722656 9101.5830078125 137.4376678466797 7066.34375 137.5263214111328 14125.494140625 138.22683715820312 4361.0283203125 163.04061889648438 7012.73046875 167.14744567871094 5512.59814453125 177.1273651123047 3971.56787109375 192.10400390625 4455.2744140625 194.6042022705078 10292.9404296875 194.680419921875 9648.0166015625 194.7143096923828 6589.9609375 194.7285614013672 6388.6064453125 194.7434844970703 4287.4248046875 194.76612854003906 10341.171875 194.80007934570312 3642.2705078125 194.81971740722656 8115.890625 194.8485565185547 5594.74755859375 194.91012573242188 7067.9169921875 194.95228576660156 4691.51171875 194.99209594726562 5795.123046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676565 PEPMASS=363.108124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676565 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676565 SCANS=719 85.28276062011719 29132.787109375 87.45782470703125 9136.046875 93.24159240722656 15229.7529296875 93.2497787475586 13251.2041015625 93.26126861572266 21601.021484375 93.26807403564453 33098.328125 93.27902221679688 24643.6171875 93.2877197265625 13310.6376953125 93.29754638671875 13160.9580078125 93.30348205566406 16950.486328125 93.30704498291016 11058.150390625 93.31954193115234 18856.42578125 93.33126831054688 15706.2392578125 93.34542846679688 17920.47265625 93.35225677490234 12336.783203125 93.36306762695312 14075.7744140625 93.38082885742188 11389.408203125 95.74310302734375 8030.45849609375 96.88529205322266 9976.466796875 109.02943420410156 72844.8828125 109.06593322753906 95390.0234375 119.05028533935547 289742.75 121.02928924560547 50896.55078125 122.03729248046875 22096.65625 128.37322998046875 9162.86328125 130.21363830566406 8303.8916015625 130.25465393066406 18347.462890625 130.26502990722656 15540.4013671875 130.2786407470703 10436.3623046875 130.3054656982422 18275.107421875 130.34104919433594 15973.3564453125 130.36817932128906 9586.2587890625 130.3977508544922 12756.7451171875 130.45547485351562 9437.7138671875 130.46519470214844 7437.15576171875 135.04489135742188 149611.109375 136.89498901367188 8148.73291015625 137.0607452392578 1988738.25 138.06375122070312 47871.87890625 151.02577209472656 7953.783203125 167.1501922607422 9595.4169921875 168.19871520996094 7753.81982421875 173.37416076660156 10644.4140625 180.3719482421875 11187.099609375 180.37770080566406 12860.2021484375 180.5624542236328 9304.5439453125 180.56875610351562 24617.576171875 180.75985717773438 41038.28125 180.76632690429688 20514.404296875 180.77462768554688 31461.646484375 180.78150939941406 33317.59765625 180.7965545654297 37763.55859375 180.80406188964844 35364.390625 180.81100463867188 43903.85546875 180.81822204589844 29423.53515625 180.82577514648438 48933.69140625 180.87744140625 56257.6328125 180.88458251953125 50252.56640625 180.8921356201172 65266.16796875 180.8990936279297 44813.34375 180.9066925048828 70888.7421875 180.9362030029297 81005.15625 180.9435577392578 66716.78125 180.95077514648438 101511.015625 180.9656524658203 94032.625 180.97288513183594 112588.3671875 180.98031616210938 136694.640625 180.9875030517578 123930.4921875 180.9950714111328 141812.875 181.00242614746094 191731.609375 181.0095977783203 172789.25 181.01722717285156 181037.984375 181.0245361328125 196630.5 181.03318786621094 134063.9375 181.05020141601562 28187882.0 181.06961059570312 99663.8359375 181.07537841796875 140226.28125 181.0832977294922 208128.265625 181.0908203125 193501.453125 181.09800720214844 137453.9375 181.10537719726562 149995.984375 181.1129150390625 153997.265625 181.12005615234375 108462.953125 181.12753295898438 107592.703125 181.14231872558594 96739.125 181.14964294433594 78849.875 181.15695190429688 88710.515625 181.20870971679688 54454.57421875 181.21595764160156 52124.18359375 181.2233123779297 54998.73828125 181.28260803222656 43250.80859375 181.2896728515625 31811.634765625 181.29722595214844 42513.234375 181.3041534423828 28442.744140625 181.334228515625 40661.14453125 181.34088134765625 19420.521484375 181.74937438964844 14584.8603515625 181.76205444335938 34828.30078125 182.053466796875 764210.625 185.57496643066406 8248.7744140625 185.5803680419922 8225.60546875 189.78558349609375 8903.3642578125 191.33810424804688 11988.203125 192.09796142578125 14187.32421875 194.55654907226562 18984.794921875 194.57614135742188 28759.509765625 194.6316375732422 21095.6796875 194.64707946777344 25085.03125 194.67507934570312 8341.2978515625 194.6947021484375 10264.9248046875 194.71295166015625 17523.36328125 194.737060546875 18336.326171875 194.7593536376953 12354.900390625 194.77049255371094 13795.1162109375 194.79193115234375 15483.4111328125 194.8154296875 13549.203125 200.09385681152344 19314.486328125 220.36807250976562 9115.23828125 256.9192199707031 9571.181640625 270.890869140625 21732.234375 279.61993408203125 8506.2822265625 283.8626403808594 41067.8125 292.895751953125 9818.322265625 312.1832275390625 8721.1630859375 321.5960388183594 12372.7939453125 321.76580810546875 15714.7392578125 321.94085693359375 11685.517578125 341.0762023925781 9747.697265625 341.13134765625 52714.5 341.1600341796875 17516.341796875 341.2331848144531 14862.3193359375 353.8155822753906 32274.10546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676566 PEPMASS=385.090271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676566 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676566 SCANS=726 118.06802368164062 3989.225341796875 130.19493103027344 5261.97607421875 130.22232055664062 5115.376953125 130.23379516601562 5161.70947265625 130.24664306640625 8793.5224609375 130.26646423339844 8692.6103515625 130.28977966308594 7006.3486328125 130.32164001464844 5398.98583984375 130.33273315429688 4900.49609375 130.33935546875 4011.60888671875 130.3506317138672 8065.08740234375 130.39390563964844 6112.3095703125 135.04510498046875 9624.6181640625 143.82144165039062 4975.25732421875 146.33970642089844 4417.82080078125 157.26882934570312 4749.9990234375 157.48263549804688 3629.710205078125 188.3170623779297 4617.07275390625 192.12014770507812 7849.1611328125 194.52005004882812 5642.3974609375 194.5449981689453 11501.935546875 194.5657958984375 5059.59375 194.5820770263672 7555.39794921875 194.5963592529297 4229.61328125 194.62332153320312 11124.109375 194.67723083496094 7805.7275390625 194.71737670898438 8372.0732421875 194.7378387451172 5566.7783203125 194.76931762695312 4811.77880859375 194.79795837402344 9241.27734375 194.81422424316406 5517.560546875 194.87539672851562 5344.6220703125 198.9270782470703 5297.041015625 199.26068115234375 5369.63916015625 199.3350372314453 4555.09130859375 200.09378051757812 7846.24560546875 203.03196716308594 1048008.125 214.7908935546875 4389.5673828125 253.84381103515625 3936.9462890625 258.02410888671875 5245.515625 261.1795349121094 9639.9716796875 270.9198913574219 11236.259765625 281.44549560546875 4317.21826171875 281.8002014160156 4167.64794921875 283.8619384765625 17249.181640625 310.4354248046875 4525.96826171875 321.6986999511719 5766.04736328125 321.9103088378906 5593.95849609375 341.0427551269531 4992.79150390625 341.0903015136719 4711.7666015625 341.153564453125 29180.80859375 353.8552551269531 12472.0673828125 392.85894775390625 4424.2568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676567 PEPMASS=181.050171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676567 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676567 SCANS=712 54.61616516113281 15641.84765625 54.61909866333008 14970.1416015625 54.62181854248047 11067.1962890625 54.62459945678711 9346.251953125 54.62748718261719 25366.33984375 54.63096618652344 37878.46484375 54.634307861328125 11679.626953125 54.63826370239258 23909.99609375 54.64302444458008 52972.17578125 54.64588165283203 26403.10546875 54.64851379394531 18213.681640625 54.65194320678711 33842.9609375 54.65622329711914 46189.7734375 54.66071319580078 23893.02734375 54.664703369140625 20477.69140625 54.667510986328125 14466.10546875 54.670467376708984 11561.0673828125 54.67572784423828 35045.7578125 54.67947769165039 29473.666015625 54.68239212036133 10441.6845703125 54.68452835083008 12460.2314453125 54.68758773803711 25165.2890625 54.69122314453125 24108.55859375 54.696720123291016 24953.849609375 54.70027160644531 20087.650390625 54.70271682739258 16460.95703125 54.708587646484375 23391.099609375 54.71205520629883 18280.583984375 54.71442413330078 12596.6708984375 54.72039031982422 18106.54296875 54.72395324707031 14879.0439453125 54.725955963134766 6036.47998046875 54.731910705566406 10902.43359375 54.735694885253906 10524.6416015625 54.73814392089844 8911.3642578125 54.747108459472656 10591.5947265625 59.0141487121582 52292.84375 65.79576873779297 6371.10791015625 70.14777374267578 8090.130859375 70.16004180908203 10506.9267578125 70.16482543945312 22314.671875 70.1679458618164 20212.939453125 70.17699432373047 12120.88671875 70.18305969238281 31960.865234375 70.18912506103516 8260.2431640625 70.19515228271484 21965.568359375 70.19940948486328 28162.443359375 70.20263671875 15187.16796875 70.20978546142578 12489.2021484375 70.21337127685547 14447.919921875 70.21839141845703 17638.88671875 70.22982025146484 9891.1962890625 70.23587799072266 16160.634765625 70.24444580078125 10339.2294921875 70.24706268310547 8913.4677734375 70.2506103515625 9908.197265625 70.25713348388672 15082.9697265625 70.2612075805664 13074.5263671875 70.26716613769531 14279.4951171875 70.27873229980469 13587.63671875 70.2838363647461 11063.220703125 70.9564208984375 6687.806640625 81.03474426269531 38244.96484375 81.61668395996094 7585.0595703125 85.27145385742188 25210.142578125 85.28548431396484 7659.9814453125 86.57252502441406 5813.34912109375 89.34086608886719 6692.158203125 91.05546569824219 6907.494140625 93.07107543945312 60645.60546875 93.41127014160156 15179.0771484375 93.42594909667969 9165.857421875 93.43282318115234 20256.28515625 93.43772888183594 19510.185546875 93.45137023925781 19721.6015625 93.45867156982422 13934.3486328125 93.46575927734375 6020.92431640625 93.47483825683594 12264.19921875 93.48652648925781 9710.0068359375 93.5108871459961 10943.48828125 93.5184097290039 9454.54296875 93.53631591796875 9594.1904296875 93.54570007324219 10053.791015625 93.57331848144531 7779.068359375 93.59835815429688 6528.0654296875 95.0504379272461 52327.3671875 96.10228729248047 7485.02978515625 107.05038452148438 71191.234375 108.0213851928711 9733.669921875 109.02961730957031 537220.1875 109.0660171508789 848434.5 116.07978057861328 7331.35400390625 119.05036926269531 1603774.125 120.39321899414062 7128.79541015625 121.02961730957031 315852.40625 122.03718566894531 33721.6796875 124.27226257324219 6447.61279296875 127.82396697998047 8383.296875 130.45130920410156 9235.9140625 130.48446655273438 11155.5888671875 130.4940948486328 18938.853515625 130.51861572265625 13147.162109375 130.5326385498047 13589.498046875 130.55259704589844 11423.625 130.58250427246094 13064.2509765625 130.60899353027344 8409.33203125 130.62771606445312 14985.0498046875 135.04541015625 270533.03125 136.5966796875 20712.466796875 136.6034393310547 8362.8681640625 136.7147979736328 15095.35546875 136.73428344726562 12318.8671875 136.77835083007812 11622.41015625 136.78256225585938 16277.7529296875 136.79208374023438 18787.392578125 136.79832458496094 9365.5263671875 136.80197143554688 15278.5126953125 136.8172149658203 11515.1943359375 136.82135009765625 16758.900390625 136.84104919433594 15021.9169921875 136.84616088867188 14420.8056640625 136.85032653808594 21412.455078125 136.86048889160156 16688.673828125 136.864990234375 19592.958984375 136.8700408935547 18218.23046875 136.87513732910156 18600.990234375 136.87930297851562 29643.287109375 136.8852996826172 13987.6123046875 136.88955688476562 19849.537109375 136.89382934570312 30315.4609375 136.89971923828125 17440.07421875 136.9037628173828 24489.736328125 136.90850830078125 28644.7421875 136.9136505126953 23534.603515625 136.9230499267578 38856.56640625 136.9278106689453 29656.939453125 136.93362426757812 23957.478515625 136.93765258789062 37172.4375 136.94241333007812 41414.015625 136.95188903808594 46432.83984375 136.9571533203125 37969.45703125 136.96226501464844 35287.09765625 136.9666748046875 46164.9609375 136.97178649902344 41883.76171875 136.97650146484375 44467.9375 136.9813690185547 47462.13671875 136.9864501953125 48486.66015625 136.9908447265625 66392.3203125 136.99595642089844 60369.328125 137.00074768066406 63256.62109375 137.0058135986328 64229.56640625 137.01031494140625 81803.2734375 137.01531982421875 81984.15625 137.02040100097656 83577.21875 137.02484130859375 115658.109375 137.02987670898438 106681.8515625 137.03514099121094 106123.125 137.0393524169922 153440.984375 137.0441131591797 116738.1171875 137.0607452392578 20468418.0 137.07830810546875 119962.5859375 137.08352661132812 109998.609375 137.08778381347656 137329.328125 137.09280395507812 114957.65625 137.09796142578125 88645.1875 137.10235595703125 97628.375 137.10736083984375 83379.375 137.1125946044922 64247.58203125 137.11688232421875 79543.4921875 137.12203979492188 61017.0859375 137.1268768310547 55865.6796875 137.1316680908203 52417.72265625 137.13656616210938 49128.25390625 137.14137268066406 48317.44140625 137.14617919921875 48101.0859375 137.151123046875 42675.97265625 137.1561279296875 36812.2421875 137.16064453125 42911.28515625 137.1657257080078 34648.12890625 137.17105102539062 29531.517578125 137.1750946044922 45685.49609375 137.18060302734375 26394.951171875 137.1852264404297 29326.150390625 137.18968200683594 34727.2421875 137.19488525390625 28080.87109375 137.2001190185547 22329.47265625 137.20431518554688 28507.326171875 137.2092742919922 28465.626953125 137.21470642089844 19731.119140625 137.2189178466797 27032.205078125 137.22390747070312 24427.111328125 137.2292938232422 17790.12109375 137.23348999023438 24810.5390625 137.23851013183594 22178.88671875 137.24359130859375 17692.83984375 137.2483367919922 19603.46875 137.25289916992188 24580.3046875 137.2584991455078 13609.6376953125 137.2627410888672 17697.66015625 137.26766967773438 17544.501953125 137.2726287841797 16316.6552734375 137.2774200439453 17186.091796875 137.28240966796875 16617.544921875 137.2869110107422 18605.8203125 137.2924041748047 12804.1396484375 137.29666137695312 17267.748046875 137.30218505859375 11575.546875 137.3064727783203 15100.6484375 137.32135009765625 11906.181640625 137.3260040283203 13628.828125 137.33621215820312 10212.67578125 137.34043884277344 14061.1201171875 137.350830078125 9877.0126953125 137.35494995117188 15610.7451171875 137.36106872558594 8309.943359375 137.36473083496094 13519.076171875 137.44358825683594 7143.0498046875 137.44741821289062 12568.33203125 137.50588989257812 12744.521484375 137.5262451171875 21906.3125 151.8390655517578 7771.68359375 163.03927612304688 11586.9501953125 164.5309600830078 7103.77294921875 192.08920288085938 11452.6669921875 194.9171905517578 13551.5009765625 194.93807983398438 17624.951171875 194.96044921875 11411.6484375 194.99005126953125 14762.03515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676568 PEPMASS=363.108032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676568 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676568 SCANS=715 85.26837158203125 16686.5390625 85.27548217773438 41284.52734375 88.55487823486328 15255.8623046875 93.39236450195312 21915.9609375 93.39857482910156 13438.6416015625 93.4132308959961 15533.48046875 93.41851806640625 41016.03125 93.42367553710938 32839.015625 93.4330825805664 17339.966796875 93.43712615966797 29870.849609375 93.4437026977539 37673.16015625 93.4508285522461 24382.3828125 93.45858001708984 15925.2109375 93.46415710449219 21470.546875 93.47401428222656 30752.28125 93.48358154296875 17325.0859375 93.48973846435547 21675.9296875 93.50389099121094 22652.009765625 93.510986328125 21715.7890625 93.52204895019531 19560.375 93.52558135986328 14038.03515625 93.53237915039062 16922.892578125 93.53826141357422 17294.3671875 109.02965545654297 67487.9921875 109.06582641601562 100318.5390625 119.05023193359375 330741.9375 120.39126586914062 14594.7841796875 121.02941131591797 63177.0546875 122.03730010986328 19361.83203125 130.433349609375 17460.62890625 130.4436798095703 13476.091796875 130.4656524658203 27116.21875 130.47607421875 32007.98828125 130.49668884277344 20023.623046875 130.50880432128906 24330.2109375 130.54087829589844 25954.267578125 130.56369018554688 29678.78125 130.5850830078125 16917.84375 130.60992431640625 23369.107421875 135.0449676513672 162471.625 137.0607452392578 2394026.5 154.80560302734375 10994.162109375 176.70721435546875 13607.1845703125 179.8099822998047 11081.3359375 179.8145294189453 12243.384765625 180.34292602539062 33586.9921875 180.83326721191406 33327.44140625 180.84031677246094 55581.0546875 180.87010192871094 42814.92578125 180.87738037109375 77630.59375 180.88436889648438 51216.6015625 180.92886352539062 82081.4609375 180.93603515625 81577.6328125 180.96566772460938 111493.578125 180.9729766845703 145987.359375 180.98007202148438 113515.265625 181.00244140625 193000.5625 181.00975036621094 169213.375 181.01710510253906 236069.4375 181.0243377685547 199508.125 181.03175354003906 91163.8671875 181.0502166748047 31921396.0 181.075927734375 180297.78125 181.08352661132812 201192.59375 181.09060668945312 242551.390625 181.09803771972656 187080.234375 181.11285400390625 155483.15625 181.1202392578125 158731.015625 181.12738037109375 113098.5078125 181.7618865966797 37349.77734375 182.05471801757812 63990.64453125 192.0977020263672 21260.94921875 194.1020965576172 13465.2900390625 194.86981201171875 11969.2998046875 194.8883056640625 40226.078125 194.9019775390625 33800.53125 194.92848205566406 17693.625 194.95997619628906 22635.052734375 194.9869842529297 31379.0234375 195.00570678710938 32388.078125 195.05056762695312 31144.53125 195.13119506835938 28017.3828125 195.21337890625 12853.990234375 196.1207733154297 12396.802734375 198.9825897216797 12310.8017578125 199.24716186523438 22042.2734375 200.08535766601562 33269.02734375 206.36468505859375 18512.669921875 228.80911254882812 15771.943359375 250.5689697265625 18704.326171875 261.1800537109375 20050.7421875 261.5799560546875 14565.03515625 270.88641357421875 22967.20703125 283.86285400390625 47802.62890625 322.14483642578125 15068.0224609375 322.31756591796875 19770.66796875 333.84295654296875 12922.5087890625 341.0987854003906 82908.0390625 341.13739013671875 42114.53125 353.8094787597656 29062.599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676569 PEPMASS=385.0896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676569 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676569 SCANS=721 98.90603637695312 4641.73388671875 108.1436996459961 3546.403076171875 118.720703125 4305.22998046875 126.7838363647461 4051.895751953125 130.44027709960938 5516.47119140625 130.45367431640625 10295.7255859375 130.46768188476562 4801.712890625 130.48599243164062 5436.20947265625 130.49636840820312 10677.3310546875 130.54373168945312 5761.33984375 135.044677734375 4677.6318359375 137.05587768554688 6384.4267578125 146.4846649169922 3565.6259765625 170.74301147460938 3763.847412109375 173.34765625 6019.34814453125 182.76010131835938 4073.8515625 192.07611083984375 7376.1357421875 194.8515167236328 6068.64501953125 194.8756103515625 10102.6611328125 194.91270446777344 11283.1708984375 194.93081665039062 11956.73828125 194.95919799804688 4999.3173828125 194.99205017089844 7951.67919921875 195.02964782714844 8445.9755859375 195.07083129882812 8866.7587890625 195.09278869628906 4124.95166015625 195.10415649414062 5054.35107421875 195.84719848632812 3575.995849609375 199.25148010253906 6710.26904296875 200.0880889892578 11194.767578125 203.0319061279297 935866.5625 206.34844970703125 4945.43359375 214.00790405273438 4043.650390625 239.00991821289062 4481.42236328125 257.5148010253906 4425.3427734375 261.1661376953125 6296.9970703125 261.19244384765625 4089.06298828125 270.85760498046875 10394.2587890625 273.611572265625 6743.1806640625 281.0224914550781 4953.06884765625 281.7013244628906 4544.5048828125 281.83221435546875 4364.541015625 283.8634338378906 16783.166015625 322.1786193847656 4712.84423828125 322.2095031738281 7522.6484375 322.26385498046875 6077.67431640625 322.3412170410156 6475.3642578125 322.51226806640625 4608.54296875 341.0984802246094 32088.9375 353.76959228515625 15348.2255859375 361.3061218261719 4525.02880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676570 PEPMASS=181.050156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676570 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676570 SCANS=693 54.75962829589844 10443.7353515625 54.762325286865234 12045.328125 54.764930725097656 6959.4599609375 54.76877212524414 8623.5986328125 54.771575927734375 21750.404296875 54.77388000488281 24337.599609375 54.77675247192383 7073.2978515625 54.779029846191406 10418.6123046875 54.782005310058594 18260.322265625 54.785133361816406 27413.849609375 54.78892135620117 17603.8984375 54.79106903076172 22945.150390625 54.79314422607422 18214.693359375 54.79526138305664 15545.1396484375 54.79884338378906 22524.943359375 54.80170440673828 11813.5595703125 54.810916900634766 11842.10546875 54.81425094604492 21548.326171875 54.81937026977539 14199.8720703125 54.82225799560547 10468.8154296875 54.82638931274414 17302.443359375 54.82837677001953 9415.1123046875 54.831050872802734 12915.314453125 54.833641052246094 6900.98095703125 54.838958740234375 10939.142578125 54.841712951660156 14004.5068359375 54.84779739379883 7951.05322265625 54.850830078125 10001.529296875 54.85316848754883 11276.900390625 54.859764099121094 8778.107421875 54.862972259521484 9271.2666015625 54.865089416503906 11124.1953125 54.87137222290039 8062.583984375 54.87434005737305 6969.06005859375 54.877105712890625 8445.3828125 54.90043640136719 6750.59619140625 59.01413345336914 24046.201171875 67.06707000732422 5276.48291015625 68.3587417602539 3869.859375 70.28125 3972.50830078125 70.33185577392578 5321.94287109375 70.34432983398438 5201.84033203125 70.34835052490234 12054.154296875 70.35208129882812 9732.396484375 70.36067199707031 6482.619140625 70.36547088623047 15313.9560546875 70.37346649169922 15818.5673828125 70.37937927246094 11567.005859375 70.38298797607422 8291.7421875 70.39598083496094 5146.2822265625 70.40194702148438 12878.2265625 70.4073486328125 14275.50390625 70.41426086425781 7446.322265625 70.41869354248047 6484.32275390625 70.42540740966797 8000.98291015625 70.43158721923828 6450.33251953125 70.43522644042969 4890.45068359375 70.43923950195312 7734.81591796875 70.44412231445312 6786.53759765625 70.44803619384766 5381.79541015625 70.45198059082031 4550.544921875 70.45628356933594 7972.482421875 70.46078491210938 6359.70849609375 70.46465301513672 4304.93359375 70.473388671875 5396.15576171875 70.6665267944336 4203.92822265625 81.03475952148438 15999.9755859375 83.24683380126953 3731.60302734375 85.27769470214844 12499.939453125 91.05541229248047 6211.88623046875 93.07108306884766 33474.125 93.6484146118164 7031.439453125 93.65541076660156 9339.3798828125 93.68095397949219 15516.279296875 93.69229125976562 9209.8037109375 93.69580078125 6401.05322265625 93.7227783203125 6704.4912109375 93.7313003540039 12831.0146484375 93.7615966796875 5466.626953125 93.78004455566406 5723.2734375 93.80593872070312 8658.0849609375 93.81507873535156 5411.51904296875 93.83169555664062 5541.3818359375 93.84099578857422 4239.3408203125 95.0505599975586 23960.6953125 98.91107177734375 4172.537109375 102.31697082519531 4359.310546875 107.05017852783203 27960.33984375 109.02959442138672 249683.34375 109.06597900390625 389338.375 111.61821746826172 3851.46435546875 116.23480987548828 4349.0751953125 116.88523864746094 3879.652099609375 119.05034637451172 759030.5625 121.02958679199219 134920.09375 122.03742218017578 20723.5078125 130.8336944580078 9754.3125 130.8401336669922 8775.0576171875 130.89511108398438 10442.4150390625 130.919677734375 8315.9033203125 130.9535675048828 5483.22265625 130.9950408935547 6821.7763671875 131.039794921875 4184.54931640625 135.0453643798828 126337.0 136.59457397460938 11146.0341796875 136.705078125 6423.7841796875 136.78323364257812 5977.04833984375 136.78749084472656 7293.44970703125 136.8365936279297 5572.638671875 136.8408203125 8095.39990234375 136.85128784179688 6674.2529296875 136.8551483154297 10754.296875 136.86553955078125 6803.462890625 136.86996459960938 9487.57421875 136.87452697753906 12060.904296875 136.8798370361328 8402.9033203125 136.88436889648438 10065.4560546875 136.89002990722656 8387.625 136.89382934570312 13198.0029296875 136.89932250976562 8572.5517578125 136.90432739257812 9843.216796875 136.90830993652344 16438.728515625 136.9141082763672 8954.2685546875 136.9195098876953 11950.6279296875 136.92276000976562 20779.326171875 136.93263244628906 16117.8037109375 136.9378204345703 14585.6953125 136.94256591796875 15446.7744140625 136.9473114013672 16709.373046875 136.95677185058594 22795.20703125 136.9619140625 19754.3828125 136.96749877929688 14389.1572265625 136.97166442871094 20226.810546875 136.97633361816406 25741.98828125 136.98138427734375 23240.16015625 136.98646545410156 21210.46484375 136.9910430908203 26643.669921875 136.9957733154297 31780.806640625 137.00086975097656 28531.537109375 137.00555419921875 33099.19140625 137.01068115234375 31235.126953125 137.01536560058594 39274.30078125 137.0199432373047 49855.8984375 137.0253448486328 41477.0859375 137.0298309326172 54399.7578125 137.0345458984375 66201.8125 137.03970336914062 53539.33984375 137.044189453125 51412.9140625 137.06072998046875 9749414.0 137.0784149169922 61174.80078125 137.0830535888672 67053.0390625 137.08810424804688 54839.890625 137.09286499023438 50478.00390625 137.09756469726562 51373.05078125 137.10263061523438 40311.1328125 137.10752868652344 36054.4609375 137.11212158203125 39177.88671875 137.11709594726562 33940.10546875 137.12200927734375 28693.25 137.12680053710938 27238.560546875 137.13186645507812 23980.21484375 137.13636779785156 26939.072265625 137.14138793945312 22751.322265625 137.14633178710938 19734.94140625 137.15133666992188 18570.68359375 137.15570068359375 23796.115234375 137.16079711914062 18192.189453125 137.17018127441406 20708.0390625 137.17535400390625 16958.33984375 137.1807098388672 12412.2880859375 137.18482971191406 17659.71484375 137.19032287597656 11575.619140625 137.194580078125 15291.0419921875 137.2002716064453 9984.9794921875 137.20431518554688 14448.6337890625 137.20933532714844 12002.6416015625 137.2145233154297 9429.80859375 137.21905517578125 10997.74609375 137.2238311767578 11688.9404296875 137.22962951660156 7764.43359375 137.2333984375 11963.6298828125 137.24351501464844 8827.2451171875 137.24818420410156 10004.33984375 137.2535400390625 7262.04638671875 137.2577362060547 10957.439453125 137.2632598876953 7025.0244140625 137.26771545410156 8077.18603515625 137.2724151611328 8725.49609375 137.28280639648438 5913.443359375 137.28729248046875 7464.57080078125 137.29183959960938 9766.447265625 137.3072967529297 4911.3828125 137.31129455566406 7360.61083984375 137.52943420410156 11897.091796875 153.65260314941406 3592.263671875 176.25064086914062 3891.546630859375 191.7848663330078 4219.89208984375 192.1278076171875 7990.97900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676571 PEPMASS=363.107697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676571 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676571 SCANS=694 85.2774429321289 12530.837890625 93.6391830444336 4257.091796875 93.65186309814453 5632.9716796875 93.66323852539062 12915.125 93.6772689819336 10440.7236328125 93.68925476074219 9883.4638671875 93.69715881347656 5996.74853515625 93.70288848876953 6702.4052734375 93.71266174316406 10387.6103515625 93.73698425292969 5821.126953125 93.75970458984375 6789.986328125 93.77235412597656 8350.08984375 93.78623962402344 5988.5361328125 93.79468536376953 4961.00634765625 93.79843139648438 4322.4560546875 93.81328582763672 6635.5458984375 109.02920532226562 23839.11328125 109.06586456298828 36978.78515625 119.05033111572266 119259.2265625 121.02926635742188 22295.67578125 121.65616607666016 4009.224365234375 122.0379409790039 5293.59326171875 130.68817138671875 3784.5859375 130.81076049804688 8267.5859375 130.81959533691406 7166.033203125 130.83120727539062 5089.6376953125 130.85166931152344 9484.14453125 130.86370849609375 6715.17138671875 130.87554931640625 5817.68701171875 130.88661193847656 5614.1240234375 130.90843200683594 5192.24169921875 130.9269256591797 4790.1611328125 130.95347595214844 3740.017578125 130.96726989746094 4369.552734375 135.0451202392578 69138.890625 135.42691040039062 4005.467041015625 137.060791015625 871527.25 138.06396484375 19239.56640625 140.24737548828125 4364.26318359375 180.34324645996094 13770.84375 180.3548126220703 5543.482421875 180.7525177001953 15094.3291015625 180.75936889648438 12373.01953125 180.90682983398438 28598.908203125 180.91387939453125 26863.12109375 180.92886352539062 36905.796875 180.9360809326172 26974.2421875 180.94338989257812 40178.04296875 180.95828247070312 41522.9609375 180.9655303955078 41609.5859375 180.97286987304688 52152.9765625 180.98048400878906 60969.36328125 180.98760986328125 43939.703125 180.9949951171875 79408.15625 181.002197265625 67338.8671875 181.00979614257812 83097.7578125 181.0169677734375 81899.484375 181.02450561523438 74802.2265625 181.0319366455078 36165.12109375 181.05026245117188 12401505.0 181.06842041015625 46535.62109375 181.07577514648438 72043.4609375 181.08331298828125 90532.5703125 181.0906219482422 75696.40625 181.09820556640625 78557.7890625 181.10543823242188 54666.609375 181.11279296875 69394.5859375 181.12013244628906 50244.26953125 181.1274871826172 45087.23828125 181.1349334716797 50578.94921875 181.14224243164062 41081.6015625 181.20875549316406 26784.0078125 181.21588134765625 22421.205078125 181.74905395507812 5265.4912109375 181.76158142089844 12697.306640625 182.05355834960938 306504.5 195.40219116210938 10829.41796875 195.44000244140625 7472.5478515625 195.46484375 6636.15234375 195.47695922851562 6282.263671875 195.5228271484375 5921.79736328125 195.5645751953125 6870.919921875 195.59718322753906 5912.97900390625 195.65277099609375 7656.96826171875 195.67486572265625 5497.96435546875 200.07818603515625 6201.42431640625 261.15509033203125 6378.7861328125 270.8273620605469 6549.84912109375 270.8535461425781 3391.273193359375 270.938232421875 7246.57958984375 281.2384338378906 4213.51611328125 283.86322021484375 14768.6376953125 322.996337890625 5662.01025390625 323.1271057128906 6866.25537109375 323.23016357421875 5733.93115234375 341.1066589355469 36921.7734375 353.7353210449219 5199.62890625 353.7823486328125 5288.662109375 353.88995361328125 7993.076171875 364.58587646484375 5788.50537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676572 PEPMASS=181.050735 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676572 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676572 SCANS=655 54.965763092041016 15336.263671875 54.968353271484375 12136.7158203125 54.97718811035156 32759.85546875 54.979469299316406 29208.69921875 54.98329544067383 19289.189453125 54.985382080078125 20381.833984375 54.98779296875 34289.10546875 54.99136734008789 36272.23046875 54.9945182800293 26982.767578125 54.997440338134766 19423.861328125 55.000396728515625 16649.56640625 55.0040397644043 19161.236328125 55.00799560546875 26957.6875 55.01100540161133 25257.42578125 55.01570510864258 9188.9267578125 55.01800537109375 13975.2978515625 55.02412796020508 16616.91015625 55.026634216308594 11215.005859375 55.03191375732422 20883.13671875 55.03744888305664 16054.8525390625 55.043766021728516 23776.7890625 55.04924392700195 15473.896484375 55.05575942993164 20150.5078125 55.06139373779297 13135.4404296875 55.067527770996094 13240.712890625 55.07400894165039 8952.6220703125 55.07595443725586 7634.2099609375 55.07931900024414 9576.662109375 55.09113693237305 6959.9267578125 59.01413345336914 46969.80859375 62.44131851196289 5706.1240234375 69.49495697021484 5677.1630859375 70.59310913085938 8851.396484375 70.6072769165039 7547.3935546875 70.61357116699219 17673.99609375 70.62174224853516 12256.3984375 70.62525939941406 20658.3125 70.63056945800781 29706.03125 70.63536834716797 8860.361328125 70.63936614990234 15252.498046875 70.64985656738281 18207.810546875 70.65924072265625 14717.28515625 70.66506958007812 8874.1396484375 70.67893981933594 10274.3125 70.68517303466797 9536.1083984375 70.689453125 18558.9296875 70.69805908203125 8302.869140625 70.70272827148438 10607.2119140625 70.70685577392578 15943.26171875 70.72455596923828 6885.02099609375 70.73739624023438 9498.0576171875 74.50116729736328 5734.31103515625 81.03498840332031 29983.955078125 85.17610931396484 5669.34130859375 85.17925262451172 5065.26904296875 85.22281646728516 5991.423828125 85.25857543945312 19142.7890625 88.11799621582031 6092.27294921875 93.071533203125 40115.8515625 94.00108337402344 7573.8427734375 94.00565338134766 8921.384765625 94.02155303955078 9657.6259765625 94.029052734375 19983.84375 94.04222106933594 13310.904296875 94.05833435058594 15111.0419921875 94.07438659667969 7631.02392578125 94.0821533203125 10037.7451171875 94.08761596679688 5951.39697265625 94.0945053100586 6111.84326171875 94.10614013671875 8794.43359375 94.11396789550781 10339.4482421875 94.12053680419922 8645.8935546875 94.14057922363281 8233.630859375 94.16773223876953 5841.3837890625 95.05062866210938 49281.0 96.0423583984375 5499.986328125 99.71178436279297 6056.27734375 107.05052185058594 53223.6328125 109.02991485595703 463831.0625 109.06627655029297 700288.375 109.73319244384766 6797.36181640625 119.0506820678711 1261438.125 121.02996826171875 241634.90625 122.03797149658203 37752.95703125 131.23716735839844 5141.5625 131.28115844726562 7454.95263671875 131.32034301757812 15884.92578125 131.3311767578125 11043.5576171875 131.36395263671875 12561.3857421875 131.4169158935547 11404.4404296875 131.42852783203125 6670.3154296875 131.4365234375 6397.599609375 131.46096801757812 10941.7294921875 131.5065460205078 7282.0830078125 135.04583740234375 239029.8125 136.59487915039062 19379.736328125 136.7398681640625 8368.896484375 136.74440002441406 9441.078125 136.7635040283203 12769.4130859375 136.81240844726562 10433.462890625 136.81678771972656 15913.4912109375 136.8224334716797 8969.3701171875 136.82656860351562 14114.1533203125 136.8464813232422 12365.55859375 136.85060119628906 18801.9609375 136.8560333251953 11838.1787109375 136.8606414794922 14352.6708984375 136.8653564453125 16586.697265625 136.87014770507812 18328.30078125 136.87527465820312 14058.28125 136.8799591064453 15796.072265625 136.8848876953125 15767.1796875 136.8896484375 17919.07421875 136.89437866210938 20152.419921875 136.89932250976562 19048.517578125 136.9049072265625 17537.888671875 136.9086456298828 30822.19140625 136.9184112548828 26922.46484375 136.9233856201172 24925.810546875 136.93276977539062 34791.46484375 136.93814086914062 25612.111328125 136.9430389404297 25233.08984375 136.94778442382812 26226.248046875 136.9524688720703 31579.6015625 136.95770263671875 27981.572265625 136.96226501464844 31442.654296875 136.96702575683594 37418.75 136.97198486328125 37104.96484375 136.9772186279297 31202.345703125 136.9814453125 46240.13671875 136.98707580566406 36663.953125 136.99107360839844 56984.796875 136.99697875976562 38269.13671875 137.0007781982422 65561.6640625 137.00619506835938 51513.79296875 137.0105438232422 69751.9921875 137.01663208007812 54136.03125 137.02015686035156 94240.34375 137.02520751953125 89383.1640625 137.03463745117188 129754.296875 137.03988647460938 106067.859375 137.04449462890625 84865.1484375 137.06109619140625 16551106.0 137.0786895751953 105504.28125 137.08338928222656 117054.171875 137.08929443359375 74998.21875 137.0928192138672 116998.828125 137.09800720214844 85751.5625 137.10348510742188 56613.28515625 137.10743713378906 80692.0234375 137.11288452148438 53953.16796875 137.11720275878906 66726.3515625 137.12274169921875 43251.73828125 137.12692260742188 55092.69140625 137.13217163085938 41446.6796875 137.13670349121094 46067.1171875 137.14218139648438 33320.62890625 137.1463165283203 46569.92578125 137.15150451660156 34325.50390625 137.1562957763672 33240.66796875 137.16114807128906 31479.046875 137.16592407226562 31732.87109375 137.17095947265625 27470.90625 137.1756591796875 28471.248046875 137.18060302734375 26167.671875 137.18527221679688 27924.94140625 137.1907958984375 19847.927734375 137.19483947753906 30399.798828125 137.200439453125 17987.607421875 137.20474243164062 23306.58203125 137.2095947265625 23404.310546875 137.21502685546875 15720.197265625 137.2192840576172 20617.197265625 137.2242431640625 20558.607421875 137.22911071777344 18363.24609375 137.2340850830078 16335.5234375 137.23880004882812 17214.12109375 137.243896484375 15075.4521484375 137.2483673095703 19180.939453125 137.2538604736328 12725.794921875 137.25820922851562 16177.8916015625 137.26309204101562 16405.1953125 137.27783203125 13133.126953125 137.28245544433594 15410.26171875 137.28790283203125 11236.2314453125 137.2920684814453 17009.2265625 137.30166625976562 17163.142578125 137.31689453125 9966.4599609375 137.32130432128906 13983.5009765625 137.38021850585938 8387.3486328125 137.3844757080078 11656.876953125 137.39430236816406 9767.951171875 137.40936279296875 7052.6494140625 137.41366577148438 8813.375 167.019287109375 7811.82275390625 181.0508575439453 2370566.25 END IONS BEGIN IONS TITLE=CCMSLIB00006676573 PEPMASS=363.108948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676573 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676573 SCANS=657 85.16812896728516 7548.990234375 85.26158905029297 24055.408203125 88.50881958007812 9856.935546875 88.87987518310547 7438.173828125 94.00188446044922 9772.244140625 94.00748443603516 9546.0029296875 94.01937103271484 6894.03564453125 94.02835845947266 26057.01953125 94.03766632080078 13565.36328125 94.04693603515625 16708.5546875 94.05352783203125 17225.9609375 94.07147979736328 12619.265625 94.07423400878906 12748.31640625 94.08467102050781 15987.8544921875 94.1001968383789 11072.376953125 94.113037109375 10901.1201171875 94.14331817626953 8307.974609375 94.15870666503906 7468.8310546875 94.16207122802734 8497.45703125 109.02970123291016 61521.5 109.06623077392578 90629.3359375 119.0506362915039 249442.53125 120.05364227294922 20196.99609375 121.02996063232422 56452.421875 122.03741455078125 15665.51171875 131.31658935546875 12795.1787109375 131.32545471191406 18982.99609375 131.34844970703125 13609.5234375 131.3617401123047 15445.7890625 131.36740112304688 13881.650390625 131.3848114013672 9549.2392578125 131.39207458496094 12026.2978515625 131.41879272460938 12095.619140625 131.4364471435547 9737.37109375 131.46173095703125 11141.6640625 131.475830078125 7375.31787109375 131.50341796875 11638.078125 135.04534912109375 136694.640625 135.5154266357422 6910.80859375 136.0487518310547 11894.125 136.31602478027344 6893.392578125 137.0611572265625 1728793.625 138.06466674804688 87770.4296875 167.02455139160156 8414.4013671875 179.5688018798828 8600.0703125 179.57423400878906 7131.8779296875 180.34278869628906 26799.90625 180.6649932861328 20559.677734375 180.67178344726562 21268.17578125 180.7750244140625 28925.50390625 180.7821807861328 36286.58984375 180.7891845703125 20382.74609375 180.79696655273438 36172.63671875 180.8040771484375 29904.974609375 180.81178283691406 22453.86328125 180.8187255859375 44019.75 180.82638549804688 38324.23828125 180.83338928222656 27045.994140625 180.855712890625 45921.453125 180.86273193359375 35030.6796875 180.89993286132812 57778.85546875 180.9071502685547 41817.265625 180.91461181640625 76157.734375 180.92137145996094 43500.91796875 180.9292449951172 72561.984375 180.93641662597656 66297.625 180.9440460205078 81485.2265625 180.95111083984375 65709.0546875 180.9586639404297 94562.96875 180.9658660888672 86305.234375 180.9734649658203 110118.7265625 180.98069763183594 107106.2578125 180.98805236816406 115537.375 180.9954071044922 141974.546875 181.00274658203125 139548.015625 181.01016235351562 161935.40625 181.0175323486328 172563.390625 181.02479553222656 135172.515625 181.03216552734375 49903.90234375 181.0507354736328 25048670.0 181.06861877441406 103341.046875 181.0760955810547 161151.875 181.0837860107422 174728.046875 181.0911102294922 161560.328125 181.09854125976562 149498.859375 181.10581970214844 129715.875 181.1134033203125 123409.0 181.12051391601562 114729.984375 181.12782287597656 91244.828125 181.13539123535156 94393.234375 181.1426544189453 77409.375 181.15013122558594 85520.1171875 181.15740966796875 70927.1796875 181.17977905273438 72129.5 181.1866912841797 43548.2109375 181.1944122314453 66229.1875 181.20138549804688 45906.4296875 181.2386932373047 44381.80078125 181.24575805664062 35209.0625 181.3123779296875 34911.140625 181.31942749023438 21983.111328125 181.44537353515625 21019.341796875 181.45217895507812 15292.4892578125 181.60079956054688 15766.7744140625 181.6070556640625 10254.685546875 181.75 10650.4697265625 181.76280212402344 27378.60546875 181.89071655273438 7762.37451171875 181.89645385742188 8572.9658203125 182.053955078125 1622567.5 182.07366943359375 11678.244140625 182.08880615234375 15187.7412109375 182.09811401367188 9217.11328125 182.1040802001953 11738.837890625 190.46774291992188 7720.7041015625 192.28627014160156 10382.5068359375 196.1427764892578 8701.4248046875 196.157958984375 19864.685546875 196.18020629882812 18948.810546875 196.23550415039062 12020.798828125 196.26361083984375 17955.236328125 196.27891540527344 18640.74609375 196.32119750976562 16492.61328125 196.38365173339844 11072.2216796875 196.4083251953125 13994.5732421875 199.1437530517578 13589.34765625 199.97940063476562 16203.541015625 206.20628356933594 8910.328125 260.9761962890625 11167.173828125 271.1470642089844 16427.0625 274.4335632324219 7620.66796875 279.608154296875 7656.6220703125 283.8638000488281 39826.75390625 324.2529602050781 10242.26953125 324.3709716796875 12855.12890625 324.4296875 12353.796875 326.3289489746094 6699.81005859375 340.8697814941406 21999.689453125 341.04534912109375 48364.3828125 354.1504821777344 20723.306640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676574 PEPMASS=385.090637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676574 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676574 SCANS=664 105.33572387695312 4138.671875 109.44013977050781 3870.587158203125 131.32142639160156 8617.9541015625 131.3311004638672 4045.86083984375 131.34854125976562 5749.90185546875 131.36607360839844 8742.0078125 131.38424682617188 4977.27978515625 131.38865661621094 4462.19189453125 131.4011993408203 8929.8828125 131.41775512695312 4335.2119140625 131.43858337402344 4645.2900390625 131.50411987304688 4894.47265625 135.0423126220703 4578.4326171875 145.68179321289062 3815.47607421875 191.1025390625 15373.427734375 191.11622619628906 15265.775390625 192.26370239257812 6296.20263671875 196.13453674316406 4476.6494140625 196.14268493652344 4599.046875 196.17539978027344 6859.96875 196.23045349121094 9044.8505859375 196.2455291748047 8007.38720703125 196.29017639160156 11219.19140625 196.3369903564453 9591.1787109375 196.3671112060547 6324.61181640625 196.42343139648438 5944.876953125 196.4432373046875 5595.80615234375 196.49813842773438 4389.453125 199.97950744628906 9283.1845703125 203.0323944091797 978267.9375 229.34056091308594 4796.3369140625 235.95401000976562 5135.9296875 238.45289611816406 4058.9326171875 240.90362548828125 5251.9384765625 260.97528076171875 6845.29736328125 271.1216735839844 8024.62890625 283.8631286621094 17790.087890625 324.3939208984375 6898.66064453125 324.450927734375 5215.2626953125 324.58062744140625 8003.08984375 340.8648681640625 10384.4736328125 340.94281005859375 5437.52099609375 341.04058837890625 15320.9052734375 341.0841979980469 22275.177734375 354.1241149902344 6762.40673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676575 PEPMASS=181.050613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676575 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676575 SCANS=676 53.531497955322266 4295.71923828125 54.95505142211914 8379.365234375 54.957767486572266 5655.01806640625 54.963802337646484 13988.2587890625 54.96683883666992 18351.896484375 54.970027923583984 22754.86328125 54.9752197265625 21975.91796875 54.97809600830078 15355.451171875 54.983306884765625 18789.654296875 54.987239837646484 17807.044921875 54.99274826049805 26110.533203125 54.99610137939453 10865.390625 54.99859619140625 12797.4765625 55.001861572265625 13167.259765625 55.004112243652344 11243.2666015625 55.00669860839844 12185.3994140625 55.009124755859375 10958.453125 55.0115966796875 8799.9697265625 55.01627731323242 17997.990234375 55.02140808105469 7121.29736328125 55.02470016479492 5865.03173828125 55.0280876159668 21840.2265625 55.034568786621094 5173.0830078125 55.037506103515625 8176.42724609375 55.03974914550781 15029.2587890625 55.046810150146484 9804.837890625 55.04833984375 10097.9443359375 55.051639556884766 10050.34375 55.056331634521484 6306.60791015625 55.05897521972656 8968.78515625 55.06183624267578 7854.37548828125 55.0706901550293 8101.8857421875 55.072967529296875 6759.54638671875 59.014251708984375 23296.65234375 62.895198822021484 3539.337646484375 66.2846450805664 4288.95849609375 70.59561157226562 8880.6982421875 70.59982299804688 11494.2744140625 70.60356140136719 11786.2265625 70.61206817626953 14936.7783203125 70.61759948730469 11099.3916015625 70.62104797363281 16569.341796875 70.62574768066406 9768.7578125 70.63404083251953 14262.2724609375 70.63926696777344 9223.6201171875 70.6423110961914 8690.02734375 70.64619445800781 7333.376953125 70.65308380126953 9908.8828125 70.65763092041016 5956.9052734375 70.66252899169922 4781.638671875 70.66814422607422 12708.626953125 70.68478393554688 10587.8642578125 70.68826293945312 5079.42529296875 70.69078063964844 5419.50146484375 70.70159912109375 11829.0 70.71219635009766 5210.52587890625 70.71852111816406 5634.82275390625 70.73599243164062 3971.076171875 73.33181762695312 3607.807373046875 77.21525573730469 3826.75537109375 81.0350570678711 14929.18359375 83.45392608642578 3815.00732421875 85.02928161621094 3765.62646484375 85.25820922851562 12464.3056640625 85.26686096191406 4965.93115234375 85.27084350585938 5396.32861328125 93.07134246826172 24758.373046875 93.98445892333984 5312.876953125 93.99056243896484 9786.9208984375 94.00247192382812 3717.95703125 94.00675201416016 5433.0302734375 94.01014709472656 4391.0771484375 94.01724243164062 12141.7783203125 94.03015899658203 5003.57861328125 94.03787994384766 7863.96044921875 94.065185546875 9133.7861328125 94.07308197021484 6675.4345703125 94.09274291992188 7459.68994140625 94.10881805419922 6510.166015625 94.11912536621094 4856.6669921875 94.12332916259766 4135.75927734375 94.22596740722656 4372.314453125 95.05049133300781 24273.6328125 106.96478271484375 3828.115966796875 107.050537109375 24171.4765625 109.02979278564453 206760.71875 109.06620025634766 330622.71875 116.20771789550781 4378.92138671875 119.05062103271484 653046.5625 121.0299072265625 124897.5078125 122.03754425048828 14018.673828125 127.66516876220703 3756.149658203125 131.30194091796875 8338.9560546875 131.30975341796875 7506.04638671875 131.33692932128906 5973.779296875 131.34939575195312 6989.13232421875 131.36474609375 3941.282958984375 131.37062072753906 4905.052734375 131.3823699951172 10231.0947265625 131.42730712890625 6859.224609375 135.0457000732422 111078.8046875 136.8361053466797 9637.638671875 136.84107971191406 7145.2998046875 136.8513946533203 5762.81005859375 136.8556365966797 8608.5771484375 136.86070251464844 8680.9931640625 136.86512756347656 8896.9013671875 136.87078857421875 6433.46728515625 136.87503051757812 8653.3173828125 136.8799591064453 9946.98046875 136.88473510742188 9542.7998046875 136.89926147460938 12791.5400390625 136.9037628173828 10697.9296875 136.90907287597656 9957.9453125 136.91380310058594 11069.537109375 136.91917419433594 9837.310546875 136.92330932617188 15396.255859375 136.9287109375 11156.978515625 136.9329376220703 15404.07421875 136.93862915039062 10751.3408203125 136.9427032470703 15838.298828125 136.94808959960938 12963.34765625 136.9523162841797 19381.3203125 136.9576873779297 13526.9990234375 136.9626922607422 14310.7509765625 136.96694946289062 21603.5859375 136.9721221923828 17015.171875 136.9766845703125 21323.173828125 136.98193359375 18690.486328125 136.98641967773438 22849.173828125 136.99147033691406 22672.888671875 136.9961395263672 26350.109375 137.0015106201172 24850.69140625 137.00567626953125 36490.8046875 137.0107421875 33847.1796875 137.01614379882812 30589.548828125 137.02029418945312 45314.96484375 137.02548217773438 40225.890625 137.0300750732422 51134.32421875 137.03518676757812 52614.8125 137.03958129882812 66526.9765625 137.0450897216797 34601.1171875 137.06103515625 8988172.0 137.0784149169922 64308.67578125 137.08384704589844 47891.5234375 137.08815002441406 56362.63671875 137.09326171875 45864.9765625 137.097900390625 45848.0078125 137.10317993164062 35160.6171875 137.1074676513672 42047.9453125 137.112548828125 32924.046875 137.1178741455078 24424.81640625 137.1220703125 31307.80859375 137.1271514892578 25109.78125 137.13217163085938 21556.021484375 137.13671875 24321.328125 137.1417999267578 20014.064453125 137.14654541015625 20983.73828125 137.1513214111328 19759.82421875 137.1564178466797 15603.5205078125 137.16123962402344 15657.6201171875 137.165771484375 19192.494140625 137.1710205078125 12992.4140625 137.1759796142578 12424.3466796875 137.18032836914062 16831.28515625 137.18563842773438 11568.1162109375 137.19021606445312 12814.224609375 137.1950225830078 12624.2607421875 137.2002716064453 9755.4658203125 137.20481872558594 11246.0556640625 137.20956420898438 12291.5712890625 137.21461486816406 10843.9619140625 137.219482421875 10052.4013671875 137.22462463378906 8932.0390625 137.22879028320312 13112.322265625 137.2346954345703 6500.5537109375 137.23880004882812 8661.8701171875 137.2434844970703 10142.056640625 137.2491455078125 6827.8564453125 137.253173828125 8879.7646484375 137.26327514648438 7220.87646484375 137.2679443359375 8496.3193359375 137.29190063476562 9032.9541015625 137.526123046875 10709.365234375 163.03936767578125 10500.6376953125 173.51492309570312 4104.82568359375 173.5239715576172 3373.61962890625 174.07508850097656 4755.46484375 181.05096435546875 36855.69140625 183.0191650390625 3886.440673828125 192.25953674316406 6930.39111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676576 PEPMASS=363.108673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676576 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676576 SCANS=678 85.25931549072266 13213.783203125 93.98523712158203 5410.966796875 93.99103546142578 4146.763671875 94.01091003417969 10805.779296875 94.01924133300781 12200.34375 94.03148651123047 12120.5185546875 94.04219818115234 5040.4619140625 94.05913543701172 7415.8349609375 94.07003784179688 8345.564453125 94.08511352539062 7109.27978515625 94.09333801269531 6822.43408203125 94.11439514160156 6443.81396484375 94.11930084228516 8990.4072265625 94.14624786376953 7187.74755859375 94.1548080444336 3596.436767578125 94.17339324951172 3770.540771484375 98.99028015136719 4234.27783203125 99.81756591796875 4743.43798828125 107.05048370361328 5499.67431640625 108.02098083496094 5889.71435546875 109.02960205078125 30481.990234375 109.06607818603516 46033.60546875 116.72754669189453 3942.7724609375 119.05062103271484 143549.515625 120.05379486083984 7669.4462890625 120.46319580078125 4268.90869140625 121.02980041503906 29789.857421875 122.03760528564453 8263.8037109375 131.30181884765625 6928.84375 131.31243896484375 6108.35986328125 131.32733154296875 7577.3359375 131.34397888183594 5448.099609375 131.3583221435547 5662.6767578125 131.36859130859375 6507.111328125 131.3900604248047 8236.806640625 131.41842651367188 7122.28466796875 131.42755126953125 4159.6708984375 131.4342498779297 3653.0341796875 131.46273803710938 7637.1982421875 134.0353240966797 4021.70263671875 135.04537963867188 59579.3515625 137.06114196777344 972343.6875 137.07815551757812 7011.90185546875 138.0644989013672 49353.0859375 141.29046630859375 4230.939453125 157.58013916015625 4075.794677734375 180.34878540039062 15352.5986328125 180.73828125 16565.224609375 180.74510192871094 9983.923828125 180.76754760742188 10331.4140625 180.77456665039062 16979.447265625 180.78970336914062 18848.19140625 180.79666137695312 13367.8984375 180.81173706054688 21278.248046875 180.81858825683594 14704.0 180.82647705078125 20366.919921875 180.83377075195312 13195.9453125 180.84103393554688 28496.7265625 180.84774780273438 13634.85546875 180.85574340820312 27514.28125 180.86280822753906 20787.40234375 180.87017822265625 21947.216796875 180.87783813476562 27984.138671875 180.88490295410156 22187.2578125 180.89256286621094 30938.572265625 180.8996124267578 26274.3046875 180.92929077148438 38850.77734375 180.93670654296875 36663.76171875 180.94374084472656 36757.19140625 180.95130920410156 48575.58203125 180.95851135253906 42735.1171875 180.9661102294922 53268.48046875 180.9732208251953 43062.203125 180.98080444335938 69499.5625 180.9879913330078 60419.12109375 180.99533081054688 67209.0078125 181.00271606445312 75270.625 181.01026916503906 95872.2734375 181.01756286621094 89521.9765625 181.02487182617188 66959.046875 181.05072021484375 13564383.0 181.06898498535156 81815.3828125 181.07603454589844 94031.9609375 181.08384704589844 100584.7734375 181.09092712402344 78133.3984375 181.09860229492188 82995.203125 181.1058349609375 78343.375 181.11334228515625 68730.1015625 181.12046813964844 48548.65625 181.12802124023438 63859.40234375 181.1351318359375 45283.75 181.14279174804688 46987.5546875 181.14999389648438 38624.91015625 181.16493225097656 40371.734375 181.172119140625 33118.5078125 181.2165069580078 29021.388671875 181.2235565185547 19889.55859375 181.26815795898438 21925.556640625 181.27529907226562 19054.76171875 181.7120361328125 7729.78125 181.71707153320312 3797.934814453125 181.75721740722656 16496.341796875 182.05398559570312 848116.3125 182.0830078125 5344.86865234375 182.08929443359375 6847.76953125 182.1056671142578 5823.34521484375 182.11093139648438 6555.80419921875 196.1207275390625 5719.3759765625 196.1378631591797 8455.2236328125 196.1759033203125 9458.5400390625 196.21788024902344 10119.7578125 196.24252319335938 7469.7392578125 196.2794647216797 6002.28857421875 196.3125457763672 6299.78515625 196.3341522216797 11493.6572265625 196.36351013183594 5811.54638671875 199.9837646484375 9302.9111328125 206.20205688476562 6271.46435546875 212.9280242919922 3948.935546875 218.7852020263672 4430.361328125 258.9817810058594 4194.2978515625 259.0646667480469 4025.0244140625 260.9749755859375 8505.060546875 265.0881042480469 5193.06396484375 283.86383056640625 17913.634765625 289.53955078125 4956.0625 309.403076171875 3867.8818359375 324.17266845703125 4662.51123046875 324.3439025878906 8454.224609375 324.55133056640625 7427.10888671875 330.049560546875 3915.978759765625 340.8678894042969 8985.5302734375 341.0356750488281 26957.21484375 353.9499816894531 4771.51171875 354.0634765625 4312.45263671875 354.27154541015625 4896.5888671875 362.80352783203125 3971.67724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676577 PEPMASS=385.0914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676577 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676577 SCANS=685 123.59851837158203 4838.32861328125 131.0315704345703 3728.978271484375 131.03436279296875 3799.9208984375 131.33302307128906 9351.81640625 131.36045837402344 7763.17626953125 131.3766632080078 5660.76025390625 131.38821411132812 3962.03125 131.3954315185547 6326.45654296875 131.4094696044922 4678.08154296875 131.4252471923828 7786.25634765625 131.43902587890625 4936.2021484375 131.46914672851562 6882.48681640625 131.51670837402344 4562.68896484375 145.5886993408203 3719.089111328125 155.99388122558594 3801.913818359375 167.02642822265625 6366.86865234375 167.89797973632812 4757.224609375 175.67303466796875 3949.87744140625 180.36578369140625 5490.087890625 191.0992431640625 18250.8515625 191.12351989746094 16295.1787109375 196.11172485351562 6759.07568359375 196.13864135742188 7691.71240234375 196.1870880126953 13247.4228515625 196.2261505126953 8511.5087890625 196.23910522460938 10279.2998046875 196.34014892578125 11494.53515625 196.36898803710938 5913.1015625 196.42117309570312 6714.5126953125 196.58355712890625 4159.15234375 199.1485595703125 8725.1865234375 199.98138427734375 7416.8271484375 203.03245544433594 978857.125 206.20440673828125 6416.4951171875 260.9788513183594 7621.86767578125 271.0749206542969 6840.138671875 271.1272277832031 4676.25048828125 282.02679443359375 4220.44482421875 283.8628234863281 14794.1591796875 285.88934326171875 4296.1484375 286.3842468261719 3724.106201171875 324.2728271484375 4057.43798828125 324.4383239746094 6002.896484375 324.6099853515625 4998.5615234375 340.8692932128906 9680.7822265625 340.9732360839844 5118.99462890625 341.04327392578125 24564.986328125 341.098876953125 6421.1396484375 354.057861328125 11121.6279296875 354.1274108886719 6403.46630859375 367.0660400390625 4648.99072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676578 PEPMASS=181.050629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676578 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676578 SCANS=666 54.93928909301758 5656.1767578125 54.947593688964844 10952.08984375 54.95115661621094 13065.966796875 54.95330047607422 11986.287109375 54.959529876708984 21195.75 54.96207809448242 21296.892578125 54.96689224243164 16599.966796875 54.96885299682617 8241.6357421875 54.97160720825195 13106.380859375 54.9765625 16378.1337890625 54.97960662841797 22708.6640625 54.981590270996094 4109.88623046875 54.98627853393555 20815.7421875 54.98867416381836 24728.9609375 54.99130630493164 8186.02783203125 54.99358367919922 11541.16796875 54.99583053588867 11662.296875 54.99799346923828 11237.5419921875 55.00130844116211 22216.61328125 55.00387191772461 6625.1162109375 55.007102966308594 4197.14794921875 55.0096435546875 13703.3056640625 55.013450622558594 15876.46875 55.019935607910156 8474.7734375 55.02691650390625 12985.04296875 55.03132247924805 13215.5927734375 55.034515380859375 6250.50244140625 55.03937530517578 13604.0009765625 55.04298782348633 10950.4833984375 55.046546936035156 6121.02783203125 55.05104446411133 11083.353515625 55.054718017578125 9044.18359375 55.0604133605957 3582.581298828125 55.06290817260742 8190.498046875 55.06626892089844 6693.57421875 55.074832916259766 7742.58203125 55.07839584350586 4163.64208984375 59.01416778564453 36915.84765625 70.55690002441406 4107.02685546875 70.57501983642578 5706.33642578125 70.58332824707031 5938.7783203125 70.59059143066406 10977.8994140625 70.59481048583984 15306.03125 70.60030364990234 10504.2021484375 70.60730743408203 10471.529296875 70.6121826171875 6486.1845703125 70.61603546142578 5322.91552734375 70.61930084228516 6004.7119140625 70.6257095336914 12686.9658203125 70.62979125976562 16525.236328125 70.63931274414062 9633.15625 70.64795684814453 12957.9326171875 70.65522003173828 5205.06689453125 70.66065216064453 7230.73388671875 70.66944885253906 7721.62548828125 70.67853546142578 6919.1572265625 70.68669128417969 7550.2314453125 70.69149780273438 5881.39453125 70.70459747314453 7358.8486328125 70.70836639404297 5754.86474609375 72.27619934082031 4314.69384765625 74.12488555908203 3690.016357421875 80.78963470458984 4096.0087890625 81.03509521484375 21621.52734375 82.84215545654297 4542.94873046875 85.05217742919922 4999.3642578125 85.25364685058594 4574.98193359375 85.2599868774414 8434.130859375 85.2741470336914 6087.00830078125 88.51020050048828 4623.00341796875 92.41468811035156 3848.1416015625 92.5945816040039 3838.019287109375 93.07139587402344 37018.4453125 93.95246124267578 4109.62939453125 93.9596176147461 4968.58154296875 93.97857666015625 8770.04296875 93.98552703857422 6870.80322265625 93.99211120605469 4052.110107421875 93.99852752685547 5365.5771484375 94.00439453125 6567.22705078125 94.01732635498047 7866.54541015625 94.02670288085938 10918.4580078125 94.0369644165039 8110.4677734375 94.04720306396484 9625.6083984375 94.0703125 6041.19140625 94.0943832397461 7048.12548828125 94.10733795166016 7045.74853515625 94.1208724975586 8039.59130859375 94.13395690917969 6481.22216796875 94.14134979248047 4573.1494140625 95.05072021484375 29035.291015625 95.1911392211914 4246.1875 101.51136779785156 3543.612060546875 107.05057525634766 38249.12109375 108.20613098144531 3952.2451171875 109.02984619140625 308467.625 109.06623077392578 483473.0 119.05064392089844 917798.8125 121.02989959716797 165935.703125 122.03775787353516 19468.73046875 128.12542724609375 3868.915283203125 131.21871948242188 5192.46923828125 131.2598876953125 5050.72265625 131.26348876953125 4993.12841796875 131.29351806640625 4292.27783203125 131.31141662597656 7779.70849609375 131.34144592285156 6884.48876953125 131.35809326171875 9007.119140625 131.40396118164062 5603.4296875 131.45797729492188 3911.96826171875 131.70352172851562 3821.833984375 133.9788360595703 4800.09423828125 135.0360565185547 3548.605712890625 135.04576110839844 168707.625 136.59783935546875 10677.2822265625 136.6034393310547 5382.76318359375 136.70681762695312 4320.439453125 136.7102813720703 7845.37841796875 136.76429748535156 5334.4150390625 136.76844787597656 8019.10986328125 136.7882843017578 6209.8505859375 136.7925567626953 9173.5888671875 136.79806518554688 6385.37060546875 136.8024139404297 8392.0888671875 136.80747985839844 8173.98681640625 136.81224060058594 7786.1923828125 136.8168182373047 10010.9814453125 136.82232666015625 8317.17578125 136.8268280029297 9123.052734375 136.83114624023438 11338.5830078125 136.83738708496094 6307.9599609375 136.8411407470703 9442.63671875 136.84585571289062 11670.1005859375 136.8512725830078 8761.2578125 136.85565185546875 11083.5654296875 136.8604278564453 13110.5458984375 136.86997985839844 12118.123046875 136.87538146972656 10353.693359375 136.8797149658203 15083.134765625 136.88563537597656 8589.76953125 136.8894500732422 13666.150390625 136.89453125 13653.9375 136.89915466308594 15135.224609375 136.90464782714844 10894.8271484375 136.90887451171875 15585.1064453125 136.9137725830078 16584.140625 136.9187469482422 14131.76953125 136.92379760742188 13556.5654296875 136.9281463623047 18641.81640625 136.9334259033203 14925.3857421875 136.93812561035156 17074.970703125 136.94297790527344 17576.498046875 136.94766235351562 21682.263671875 136.95265197753906 20598.607421875 136.95762634277344 19060.599609375 136.9620361328125 26603.533203125 136.96762084960938 19428.96484375 136.9718780517578 25496.609375 136.9769287109375 25868.60546875 136.9816436767578 29981.619140625 136.986328125 34965.43359375 136.9918975830078 26382.3125 136.9959716796875 36881.6640625 137.0014190673828 30662.216796875 137.00592041015625 38901.59375 137.01071166992188 46587.14453125 137.01560974121094 47918.29296875 137.0204315185547 53425.85546875 137.0254669189453 54792.6328125 137.0301971435547 63120.84375 137.0348663330078 76041.546875 137.0399932861328 67368.484375 137.0443115234375 62450.26953125 137.06106567382812 11631952.0 137.07894897460938 64359.52734375 137.0833282470703 83894.515625 137.08848571777344 64307.98046875 137.09310913085938 63137.6328125 137.09793090820312 59703.37109375 137.10284423828125 52318.5703125 137.1077117919922 45558.67578125 137.1127166748047 37947.4765625 137.11744689941406 38322.21484375 137.1221466064453 40959.68359375 137.1273193359375 31869.140625 137.1317901611328 36562.265625 137.136962890625 27652.86328125 137.1417694091797 24719.154296875 137.1466522216797 23574.77734375 137.15139770507812 25392.24609375 137.1560821533203 26416.9453125 137.16151428222656 18635.828125 137.1658477783203 23173.28515625 137.17092895507812 18803.94140625 137.17567443847656 19803.779296875 137.18045043945312 19506.4453125 137.1859130859375 14786.1416015625 137.18994140625 22173.640625 137.1959991455078 12292.1533203125 137.1997833251953 19013.55078125 137.205078125 14170.8193359375 137.20944213867188 16543.205078125 137.21473693847656 12844.849609375 137.2195587158203 13170.4892578125 137.22409057617188 15732.0390625 137.2294464111328 10029.4375 137.2339324951172 12541.3515625 137.23875427246094 13136.041015625 137.2438507080078 10757.3076171875 137.24851989746094 11283.501953125 137.2537841796875 10139.9609375 137.2579803466797 14593.5 137.2637176513672 7397.93505859375 137.26797485351562 9654.1708984375 137.27288818359375 9896.861328125 137.2775421142578 11129.755859375 137.28709411621094 12316.4990234375 137.30242919921875 6899.6025390625 137.30677795410156 9219.439453125 137.3710479736328 4577.81494140625 137.37474060058594 8256.4814453125 137.38084411621094 4472.5048828125 137.38450622558594 6653.61474609375 137.39559936523438 4294.17431640625 137.39906311035156 6813.21630859375 137.52635192871094 11240.7197265625 146.36581420898438 5237.76123046875 152.3632354736328 4004.404541015625 163.0402069091797 9652.693359375 167.02029418945312 5847.0693359375 181.05079650878906 1808364.375 192.28485107421875 7166.453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676579 PEPMASS=363.108734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676579 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676579 SCANS=667 85.26034545898438 12453.1513671875 85.27232360839844 10707.1025390625 91.13836669921875 5710.642578125 93.98164367675781 8341.8115234375 93.98788452148438 9750.0888671875 94.01040649414062 17074.392578125 94.01558685302734 14438.330078125 94.0291519165039 13124.6044921875 94.03610229492188 10996.6484375 94.04203796386719 9277.5703125 94.05836486816406 7440.96923828125 94.06904602050781 7529.5849609375 94.08343505859375 6636.6064453125 94.09569549560547 8852.8173828125 94.10694122314453 9812.3408203125 94.11499786376953 6631.82568359375 94.12300872802734 7769.19091796875 94.13346099853516 9673.7919921875 94.14118957519531 6854.56298828125 107.98043823242188 6810.13037109375 109.02974700927734 34270.3828125 109.066162109375 55134.078125 113.28353881835938 5936.43994140625 113.96066284179688 5082.009765625 119.05056762695312 151703.015625 121.03026580810547 31641.443359375 122.03728485107422 9043.125 123.00234985351562 5366.81298828125 131.2899932861328 8396.1181640625 131.3006591796875 8804.578125 131.33615112304688 7815.60205078125 131.3681640625 12303.75390625 131.39024353027344 10530.1123046875 131.4104461669922 6400.65625 131.4365234375 6742.10595703125 135.04531860351562 76891.5234375 137.0610809326172 1159684.625 137.0782012939453 9815.6376953125 138.06436157226562 21476.17578125 162.6116943359375 6023.40869140625 167.0245361328125 10085.0654296875 180.3487548828125 19114.45703125 180.78982543945312 18423.697265625 180.7968292236328 22262.12890625 180.80430603027344 24252.119140625 180.81138610839844 18832.84765625 180.81903076171875 22535.373046875 180.82611083984375 29807.53125 180.8333282470703 20120.875 180.85569763183594 33382.96484375 180.86294555664062 25763.724609375 180.87054443359375 18522.220703125 180.87757873535156 31762.279296875 180.94400024414062 48746.24609375 180.95118713378906 47909.734375 180.958740234375 65097.18359375 180.9658203125 51203.33203125 180.98809814453125 84509.453125 180.9954071044922 85135.265625 181.00282287597656 80996.5078125 181.0100860595703 116429.015625 181.01760864257812 127067.4921875 181.0248260498047 80614.96875 181.05064392089844 16674995.0 181.06851196289062 95147.0859375 181.07620239257812 120425.6015625 181.08358764648438 104187.25 181.09127807617188 96970.71875 181.09844970703125 114708.6953125 181.10580444335938 87257.84375 181.12066650390625 74788.9296875 181.12791442871094 62584.28125 181.13543701171875 68653.859375 181.14256286621094 49569.46875 181.19439697265625 36483.8671875 181.20156860351562 29791.1328125 181.20913696289062 37570.1953125 181.2162628173828 26548.908203125 181.2387237548828 31327.552734375 181.24578857421875 19393.99609375 181.31982421875 20315.818359375 181.32664489746094 14758.50390625 182.05398559570312 310987.71875 191.0305938720703 7424.12451171875 191.0623779296875 6757.67333984375 191.10128784179688 21900.2734375 191.11358642578125 25952.98046875 192.2325439453125 5617.9931640625 192.24685668945312 5888.0068359375 193.1577911376953 5719.7646484375 196.11734008789062 13014.8125 196.14276123046875 11355.9521484375 196.1637725830078 13021.095703125 196.1956329345703 15155.4501953125 196.22389221191406 13717.8857421875 196.24110412597656 7971.48876953125 196.2860107421875 10389.5126953125 196.36790466308594 11621.6669921875 196.45228576660156 6389.1572265625 199.14883422851562 10854.076171875 199.22837829589844 6297.1943359375 199.97955322265625 13580.9892578125 206.20382690429688 5432.9208984375 246.0235137939453 6922.22314453125 260.9818420410156 7137.08154296875 271.0683898925781 6847.64990234375 271.0978698730469 10855.8994140625 279.9358215332031 7008.97509765625 283.86346435546875 23281.275390625 324.2461242675781 6370.98974609375 324.29925537109375 8244.25390625 324.3612060546875 7269.28857421875 324.5148620605469 6963.29345703125 340.869140625 11360.05078125 340.9320068359375 7268.95751953125 341.0423278808594 34247.78125 341.1347351074219 7007.09033203125 349.2386474609375 6986.42236328125 352.6222229003906 7492.5224609375 354.0848083496094 11549.890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676580 PEPMASS=385.091217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydrocaffeic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydrocaffeic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CCC(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=348154.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676580 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676580 SCANS=674 97.46389770507812 3764.0078125 102.52306365966797 4082.905029296875 112.93828582763672 4452.5498046875 130.76840209960938 3631.406005859375 131.2880096435547 6462.53173828125 131.29827880859375 9266.845703125 131.3181915283203 6025.6162109375 131.33010864257812 4355.41943359375 131.3402099609375 6119.42041015625 131.37425231933594 9220.732421875 131.4174041748047 5341.22021484375 131.4318389892578 4796.19921875 154.8134765625 5025.0751953125 155.20289611816406 4053.3857421875 163.00100708007812 4353.955078125 167.0178680419922 4201.5390625 168.9098358154297 4528.37646484375 173.53057861328125 4555.39990234375 175.44447326660156 4504.64697265625 192.26547241210938 3854.762939453125 192.2788543701172 7732.197265625 196.11582946777344 11106.201171875 196.13858032226562 5058.37548828125 196.15406799316406 6178.248046875 196.19149780273438 4571.78076171875 196.20396423339844 7305.88330078125 196.2337646484375 7300.841796875 196.2548065185547 6206.0537109375 196.2747344970703 9087.107421875 196.2953643798828 4270.90283203125 196.3167266845703 6544.64697265625 196.3502960205078 7991.42333984375 196.3578643798828 8155.87109375 196.43002319335938 7927.6015625 199.9782257080078 8845.2841796875 203.03244018554688 900228.4375 210.36911010742188 4073.55615234375 228.5523223876953 4044.521240234375 250.46624755859375 5221.01611328125 250.8143768310547 3639.353759765625 258.078369140625 4471.49658203125 260.96942138671875 4683.1484375 266.2606506347656 4282.3486328125 271.1416015625 9261.2275390625 283.8631286621094 19132.033203125 295.5238342285156 3899.953857421875 324.3410339355469 7121.20361328125 324.45947265625 8483.4423828125 340.8563232421875 10061.62109375 341.0809020996094 28961.23828125 354.14593505859375 13897.111328125 355.2820739746094 4230.546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676581 PEPMASS=275.022614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676581 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676581 SCANS=639 66.53201293945312 73454.5078125 68.03290557861328 63536.671875 68.8443374633789 85389.0 70.34988403320312 83972.78125 70.35780334472656 143713.03125 70.36106872558594 113938.6015625 70.36641693115234 160151.59375 70.37522888183594 260001.421875 70.38137817382812 188106.953125 70.3838119506836 172800.03125 70.3879165649414 129307.0625 70.39319610595703 67551.9296875 70.40113067626953 137482.40625 70.412353515625 192169.09375 70.4210205078125 261292.359375 70.4264144897461 214911.5 70.4346923828125 106222.609375 70.440673828125 191733.765625 70.44588470458984 95271.046875 70.45808410644531 228017.203125 70.47464752197266 113842.5625 70.4830093383789 105329.5 70.48724365234375 78442.9921875 70.49693298339844 57907.48046875 70.51859283447266 72222.875 70.53455352783203 76380.4921875 75.0478515625 75069.3515625 79.95750427246094 2305782.5 80.9653549194336 1808402.875 82.03929138183594 67560.9453125 85.25332641601562 55804.80859375 85.2689208984375 88038.65625 85.27545928955078 214385.0625 85.28309631347656 77998.25 92.51343536376953 66973.5078125 93.66053009033203 64476.546875 93.6849136352539 105907.4453125 93.69122314453125 167968.375 93.69526672363281 125509.8671875 93.70016479492188 80854.1328125 93.70454406738281 143143.484375 93.73448944091797 96994.1640625 93.74763488769531 204959.109375 93.75337982177734 148929.96875 93.77066040039062 119037.296875 93.78363800048828 139603.828125 93.7914047241211 60872.703125 93.80972290039062 96838.7265625 93.81790924072266 107234.8984375 93.84629821777344 56233.5078125 93.8744888305664 93014.71875 93.89646911621094 74074.3515625 96.9601821899414 763151.375 105.50917053222656 82172.5546875 107.71324157714844 63206.8359375 108.99491882324219 66931.921875 115.93299865722656 65834.8671875 119.05060577392578 184070.078125 121.02814483642578 95957.5234375 123.04511260986328 200433.125 127.72693634033203 81274.7421875 130.84327697753906 95898.015625 130.8501739501953 165083.0 130.8573455810547 129825.4921875 130.87197875976562 99044.2578125 130.93771362304688 141299.328125 130.97230529785156 143006.1875 131.0177764892578 80876.2890625 131.04718017578125 110308.1328125 134.03729248046875 1364801.5 134.1072540283203 70944.609375 135.0450439453125 1147739.875 135.5962677001953 76334.9375 136.0528106689453 642693.25 137.8341522216797 64643.41796875 148.48281860351562 72610.8671875 149.06072998046875 4492378.0 151.04087829589844 101708.375 151.07640075683594 2322980.0 152.04844665527344 94511.390625 154.98526000976562 69802.296875 167.04209899902344 96776.9296875 173.400390625 83972.0 177.05555725097656 222135.921875 179.16175842285156 73251.9609375 188.24574279785156 75105.2109375 192.1323699951172 122040.015625 193.04978942871094 240877.828125 194.27467346191406 165789.921875 194.7498779296875 139625.609375 194.75799560546875 172869.328125 194.76556396484375 148725.3125 194.7745819091797 118953.7890625 194.78207397460938 174260.15625 194.83224487304688 146893.625 194.83975219726562 244020.78125 194.8489990234375 128757.109375 194.85609436035156 259343.03125 194.9142303466797 273548.5625 194.9220733642578 356969.0 194.93881225585938 387595.03125 194.9468536376953 322748.375 194.9550323486328 419142.75 194.9716796875 442240.5625 194.97996520996094 483436.3125 194.98788452148438 644332.875 194.99656677246094 532563.125 195.00433349609375 746751.5625 195.01316833496094 679976.0625 195.0208282470703 1043132.375 195.0292510986328 763126.5 195.037353515625 746308.375 195.06588745117188 132228768.0 195.09506225585938 722488.0625 195.10316467285156 1026663.8125 195.11195373535156 696394.0625 195.1194305419922 867307.625 195.12835693359375 595017.875 195.1360321044922 703547.375 195.1448211669922 470617.71875 195.1526641845703 520177.0625 195.16082763671875 517638.6875 195.16940307617188 404847.125 195.17742919921875 416423.4375 195.4332275390625 220149.203125 195.4507293701172 202635.765625 195.45700073242188 210808.546875 195.4909210205078 249461.578125 195.5251922607422 151074.96875 195.53298950195312 139322.734375 195.54034423828125 193864.328125 195.5644989013672 180742.234375 195.60025024414062 63340.71484375 195.60813903808594 148612.421875 195.61415100097656 153355.0 195.6482391357422 256485.828125 195.7554473876953 171157.84375 195.85903930664062 106191.0234375 196.04330444335938 84362.3125 196.06301879882812 114837.8515625 199.9735107421875 138147.625 206.2234344482422 102021.609375 211.06045532226562 332283.875 217.80975341796875 82190.1796875 259.9990234375 1022806.75 261.0057067871094 130987.3125 270.9394836425781 122398.234375 270.9683532714844 75038.3125 270.98931884765625 68067.890625 281.38916015625 77377.484375 283.86187744140625 278058.90625 END IONS BEGIN IONS TITLE=CCMSLIB00006676582 PEPMASS=551.052917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676582 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676582 SCANS=553 167.03977966308594 4969.8291015625 173.38031005859375 4439.97705078125 176.55197143554688 3672.47607421875 191.66017150878906 3809.603515625 192.11016845703125 7253.7724609375 195.3459014892578 11572.7587890625 195.36907958984375 11096.37109375 195.3904571533203 4180.41015625 195.42205810546875 9752.4345703125 195.45065307617188 11968.6533203125 195.46908569335938 7480.51025390625 195.50875854492188 9376.6484375 195.54734802246094 5055.52001953125 195.5567626953125 3369.473388671875 195.5962371826172 8781.1708984375 195.669189453125 4734.44580078125 199.12574768066406 7155.2861328125 199.62062072753906 4423.37744140625 199.9707794189453 10573.5830078125 203.96922302246094 4383.0673828125 205.07131958007812 3675.1748046875 244.2978973388672 5405.0185546875 245.8959197998047 4113.33984375 261.00054931640625 5641.1220703125 270.9082336425781 10968.2216796875 275.02197265625 186798.125 280.64813232421875 4249.458984375 283.8631591796875 16564.3984375 322.917724609375 6356.69580078125 323.02435302734375 5528.00537109375 323.0835266113281 5799.5400390625 323.19140625 4908.0498046875 323.39801025390625 4542.1708984375 340.8959045410156 9061.3828125 341.04083251953125 28974.40234375 341.1522216796875 4528.33203125 353.838623046875 10343.099609375 354.9798889160156 33982.4375 368.3659362792969 5108.51416015625 371.72088623046875 4779.70751953125 453.0873107910156 7323.68994140625 463.99920654296875 12243.3134765625 481.6172790527344 10379.2109375 559.1842651367188 3820.921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676583 PEPMASS=275.022339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676583 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676583 SCANS=656 67.55290222167969 81852.7890625 70.34143829345703 222969.25 70.34615325927734 88770.125 70.35343170166016 169029.65625 70.35905456542969 331211.40625 70.3670654296875 247672.6875 70.37791442871094 244191.53125 70.38330841064453 249879.8125 70.3919677734375 260413.546875 70.40481567382812 222390.40625 70.41387176513672 80860.8203125 70.42166137695312 248524.078125 70.43289947509766 108764.0078125 70.43831634521484 142458.046875 70.45025634765625 149888.828125 70.45527648925781 151699.640625 70.45911407470703 100418.203125 70.47480773925781 86983.828125 79.95750427246094 2430064.0 80.9653091430664 1938603.375 85.27348327636719 121119.125 85.28105163574219 152986.0625 85.28512573242188 198067.84375 85.29512786865234 126218.4140625 93.64832305908203 97751.7578125 93.65731811523438 82846.84375 93.66817474365234 258165.90625 93.6718521118164 215541.46875 93.68873596191406 101759.453125 93.69766235351562 248877.78125 93.70419311523438 151083.015625 93.71912384033203 135400.21875 93.72393798828125 91221.8984375 93.72899627685547 127090.7734375 93.73724365234375 119680.734375 93.74546813964844 107378.5625 93.75560760498047 132467.734375 93.76415252685547 151847.4375 93.7913818359375 109463.640625 93.81768798828125 96251.5234375 93.83319854736328 114440.4296875 96.96009826660156 843476.375 102.18498229980469 79235.78125 119.05033874511719 179308.03125 123.04520416259766 273641.8125 123.4397201538086 77806.9765625 130.81448364257812 136633.421875 130.82516479492188 175909.296875 130.8511199951172 111928.8515625 130.86370849609375 219022.296875 130.89816284179688 110520.390625 130.91473388671875 141190.640625 130.9375457763672 92603.90625 130.9612274169922 100216.5703125 134.03720092773438 1191645.5 135.04493713378906 1274826.625 136.05274963378906 758761.5625 149.06068420410156 4148004.25 151.0762481689453 2277218.0 152.04800415039062 126530.3359375 167.0478057861328 86114.9453125 177.05526733398438 194373.453125 192.11483764648438 103260.3515625 193.0498809814453 230362.65625 194.27903747558594 131712.015625 194.77516174316406 109565.5546875 194.78231811523438 244734.875 194.93902587890625 293986.84375 194.94696044921875 394216.96875 194.95498657226562 434275.25 194.9718780517578 431132.9375 194.9796142578125 578781.0 194.98812866210938 557345.125 194.99630737304688 611010.1875 195.00465393066406 680953.1875 195.01278686523438 803905.125 195.02099609375 915956.75 195.02932739257812 799521.875 195.03720092773438 939283.9375 195.06582641601562 135998896.0 195.09515380859375 698852.4375 195.10328674316406 945771.4375 195.11158752441406 889940.5 195.11961364746094 793451.125 195.1283416748047 616937.5 195.13607788085938 676880.5 195.14439392089844 630392.75 195.16114807128906 438445.90625 195.1691131591797 483446.65625 195.18605041503906 328571.4375 195.1936492919922 421048.21875 195.35842895507812 203038.484375 195.39175415039062 281009.46875 195.40826416015625 328470.84375 195.42465209960938 258518.078125 195.4633026123047 123290.78125 195.4752197265625 299410.9375 195.48965454101562 291708.90625 195.53370666503906 214557.140625 195.5467529296875 150267.703125 195.56752014160156 165173.421875 195.5804901123047 220039.71875 195.6069793701172 159813.59375 195.62332153320312 176925.078125 195.82229614257812 120803.640625 195.85716247558594 120607.015625 199.9740447998047 202930.953125 201.6110382080078 101457.421875 211.06051635742188 345541.78125 211.15545654296875 88486.9921875 248.7036895751953 76624.1328125 259.99884033203125 1226957.25 261.01043701171875 147746.796875 263.113037109375 96872.9765625 270.89727783203125 140308.0625 270.9539794921875 126558.453125 283.8623046875 349677.8125 END IONS BEGIN IONS TITLE=CCMSLIB00006676584 PEPMASS=551.05249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676584 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676584 SCANS=664 141.07647705078125 4813.322265625 157.3139190673828 4626.43310546875 167.04457092285156 3758.542724609375 173.43814086914062 4264.0458984375 192.17340087890625 8277.234375 195.0557403564453 4708.46728515625 195.38758850097656 7218.05517578125 195.40611267089844 9722.36328125 195.4385223388672 5918.90478515625 195.49008178710938 11478.9599609375 195.5150909423828 7888.9365234375 195.52764892578125 5591.1142578125 195.56198120117188 9962.8515625 195.59812927246094 7695.54296875 195.61672973632812 7136.646484375 195.69796752929688 4195.5234375 199.12667846679688 7168.1953125 199.97329711914062 9199.0322265625 233.10324096679688 5477.30859375 246.89111328125 4265.11474609375 250.93353271484375 4202.458984375 261.00384521484375 7559.1328125 270.9945068359375 10881.1513671875 275.02191162109375 174110.609375 280.2644348144531 4067.20703125 280.9366455078125 4182.57470703125 281.42413330078125 5168.470703125 282.68463134765625 3588.573974609375 283.86260986328125 16114.318359375 322.98382568359375 4290.88232421875 323.16021728515625 8347.599609375 323.2830505371094 5059.81494140625 323.4408264160156 4457.98681640625 340.9041748046875 6380.92626953125 341.03851318359375 4939.017578125 341.0971374511719 28712.125 348.99560546875 7141.92626953125 353.952392578125 12615.6328125 354.9792175292969 27646.712890625 356.9486999511719 5027.990234375 390.35198974609375 3969.064208984375 464.0015869140625 10039.1904296875 475.029541015625 9327.814453125 481.771484375 9280.404296875 485.4485168457031 4141.2763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676585 PEPMASS=275.0224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676585 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676585 SCANS=604 66.27393341064453 96096.1328125 67.262451171875 82230.8671875 68.67355346679688 94032.0390625 70.44617462158203 185190.234375 70.4503173828125 124292.234375 70.4588851928711 286059.5625 70.46329498291016 248557.75 70.46733093261719 369168.875 70.47145080566406 165236.390625 70.47572326660156 433845.6875 70.48486328125 189666.578125 70.48835754394531 188056.25 70.4936294555664 327337.65625 70.50154876708984 238594.3125 70.51180267333984 180615.4375 70.51490020751953 170152.0625 70.51947784423828 220510.765625 70.53386688232422 208202.78125 70.53939819335938 104776.4375 70.55003356933594 172659.203125 70.56795501708984 102127.2734375 70.58515167236328 106530.859375 71.5788803100586 87454.359375 72.82524871826172 97263.9609375 79.95745086669922 3028698.0 80.96528625488281 2304851.75 84.66747283935547 85839.921875 85.26172637939453 116065.15625 85.26757049560547 254995.90625 85.27328491210938 119828.84375 93.78465270996094 115692.953125 93.79450988769531 80042.5859375 93.79916381835938 111619.78125 93.80474090576172 206090.859375 93.81147003173828 262103.625 93.81880950927734 216097.484375 93.8240737915039 156373.546875 93.8309555053711 147671.25 93.83821868896484 145614.734375 93.85137176513672 216898.0 93.86344909667969 175978.765625 93.87157440185547 112691.671875 93.88514709472656 82690.703125 93.89201354980469 149121.0625 93.91070556640625 184123.125 93.93571472167969 102214.625 93.94116973876953 100075.8125 93.96597290039062 108429.5859375 96.96017456054688 956055.4375 101.21422576904297 106233.7109375 105.91602325439453 77530.4765625 116.52735900878906 84857.984375 119.05056762695312 128068.0 121.02969360351562 120147.046875 123.0452651977539 286472.8125 125.45594024658203 89541.0859375 131.00453186035156 123689.109375 131.0145721435547 138554.09375 131.02691650390625 219917.984375 131.04806518554688 192198.453125 131.05836486816406 109464.3125 131.0705108642578 179861.65625 131.08221435546875 142390.546875 131.1031951904297 157440.53125 131.1690673828125 97465.328125 131.17559814453125 115121.9453125 134.03721618652344 1509611.25 135.0448760986328 1491675.125 136.0528106689453 1024091.3125 136.7878875732422 82960.6875 149.0606231689453 5479236.5 151.07618713378906 2662832.5 161.23739624023438 99013.3046875 163.9124298095703 89838.8984375 165.31109619140625 84974.140625 167.0401153564453 123964.984375 167.0699920654297 146004.71875 177.0557861328125 195407.4375 180.0412139892578 156982.6875 180.0640106201172 81384.1171875 193.04913330078125 325519.84375 194.80809020996094 154882.140625 194.81494140625 308192.15625 194.87330627441406 220825.03125 194.88084411621094 342554.46875 194.89761352539062 334902.25 194.905517578125 378489.96875 194.95521545410156 478290.53125 194.96327209472656 545673.9375 194.97174072265625 541285.5 194.97982788085938 651446.1875 194.98794555664062 730349.625 194.99655151367188 694564.3125 195.00436401367188 902916.5 195.01284790039062 902569.4375 195.02101135253906 1033177.3125 195.029052734375 1184969.25 195.03749084472656 886231.25 195.06576538085938 164476112.0 195.09481811523438 1092713.625 195.1035919189453 978199.5 195.1114959716797 1038686.0625 195.11972045898438 983098.125 195.12820434570312 771869.625 195.13604736328125 848250.375 195.1446075439453 657242.125 195.15284729003906 605933.625 195.1610107421875 582673.0 195.16909790039062 560261.3125 195.17752075195312 483651.28125 195.18563842773438 488962.84375 195.20262145996094 325002.3125 195.2103271484375 411666.34375 195.22731018066406 255675.75 195.23487854003906 370602.96875 195.68896484375 129004.0703125 195.69924926757812 195644.78125 195.71267700195312 336027.0625 195.74124145507812 81656.3515625 195.7487030029297 124968.625 195.7629852294922 218251.34375 195.77481079101562 174690.984375 195.78964233398438 258223.0 195.87075805664062 132889.015625 195.9564208984375 151641.6875 195.96609497070312 163570.03125 195.97906494140625 150748.21875 196.01275634765625 151012.03125 199.1210479736328 138820.203125 199.9656524658203 206559.609375 211.0609130859375 357637.15625 258.8600769042969 117476.4296875 259.9986877441406 1418791.25 261.0039367675781 175506.15625 270.951904296875 158212.53125 273.6061706542969 106436.8203125 281.4316711425781 98419.3828125 283.8630676269531 353169.1875 END IONS BEGIN IONS TITLE=CCMSLIB00006676586 PEPMASS=551.052979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676586 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676586 SCANS=642 151.06874084472656 7332.228515625 162.36358642578125 4025.9150390625 169.86297607421875 4400.537109375 192.13478088378906 5044.17236328125 195.0374298095703 4853.107421875 195.06394958496094 6624.38330078125 195.65814208984375 9966.9150390625 195.703857421875 8048.6064453125 195.74288940429688 10654.4892578125 195.80325317382812 8050.5830078125 195.82229614257812 7107.94970703125 195.86279296875 7542.11328125 195.88299560546875 7385.57861328125 195.9027557373047 4754.83837890625 195.96275329589844 6947.44287109375 196.04090881347656 4598.6923828125 199.12278747558594 7093.8427734375 199.96205139160156 7745.75 236.53787231445312 4828.955078125 251.654296875 4413.400390625 257.5680236816406 4458.8984375 261.0007019042969 10176.4072265625 270.9442138671875 9797.7998046875 273.612060546875 5042.3564453125 275.0220642089844 196774.140625 281.2754821777344 3828.387451171875 281.44781494140625 6661.02294921875 283.86260986328125 13379.5 306.1870422363281 4679.55078125 316.8598937988281 6365.12841796875 323.3851013183594 5037.44189453125 323.55859375 7220.994140625 340.8052062988281 5383.37255859375 340.9407653808594 7776.79150390625 340.97833251953125 3579.1416015625 341.03839111328125 14987.654296875 341.0788879394531 21149.853515625 341.1213684082031 11102.7216796875 349.01318359375 6776.9658203125 353.8215026855469 4670.68212890625 353.8857421875 9952.28515625 354.97943115234375 18820.62109375 373.0057067871094 5389.04931640625 388.9754638671875 4335.1318359375 432.5823669433594 4190.67333984375 453.08111572265625 11008.09375 464.0062561035156 10059.490234375 481.6815185546875 6947.771484375 499.65191650390625 4695.3056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676587 PEPMASS=275.023438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676587 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676587 SCANS=550 65.24039459228516 82484.3828125 70.6351089477539 89025.6015625 70.64875030517578 123391.53125 70.65284729003906 227924.546875 70.66658020019531 227136.546875 70.6697769165039 292828.65625 70.67847442626953 314966.90625 70.68668365478516 120009.0546875 70.68973541259766 111200.9765625 70.6965560913086 195050.125 70.70294952392578 237301.09375 70.71324920654297 128982.0078125 70.72097778320312 105115.828125 70.72290802001953 125955.0859375 70.73388671875 171812.6875 70.73676300048828 156458.953125 70.74089050292969 154485.140625 70.75088500976562 155723.890625 70.75434112548828 91636.2265625 70.75833129882812 108817.2265625 70.76781463623047 70921.0 70.77140808105469 87609.75 79.95774841308594 3193721.5 80.96554565429688 2572878.0 85.20689392089844 97440.3984375 85.25994110107422 98674.5859375 85.27403259277344 253683.796875 89.20996856689453 72656.8046875 94.05531311035156 131281.375 94.05990600585938 121982.671875 94.07569885253906 82637.5625 94.08058166503906 250729.625 94.08765411376953 162763.296875 94.09429168701172 175870.3125 94.10065460205078 124506.078125 94.10636138916016 119087.609375 94.11573791503906 70704.546875 94.1214370727539 99571.4453125 94.12530517578125 86816.984375 94.13406372070312 135188.28125 94.1430435180664 72690.4140625 94.14762115478516 95694.75 94.16304016113281 112368.453125 94.17909240722656 166247.546875 94.1846694946289 91712.109375 94.20600128173828 100752.921875 94.2325210571289 131339.8125 96.96048736572266 1090783.375 108.02180480957031 132661.921875 119.05043029785156 232141.84375 123.04556274414062 369660.75 125.50384521484375 78809.890625 131.3800811767578 125740.0078125 131.39117431640625 95412.3515625 131.401611328125 207598.484375 131.4234161376953 100346.875 131.44741821289062 185466.515625 131.45700073242188 108213.3125 131.4813232421875 74616.1484375 131.50979614257812 113739.03125 131.53863525390625 73058.015625 131.5524139404297 77602.8515625 131.64158630371094 67877.6640625 134.0376434326172 1844153.5 135.04539489746094 1524659.875 136.05335998535156 1111334.125 136.92184448242188 67978.7421875 139.03968811035156 99876.5 145.5458221435547 70943.140625 145.7840576171875 79096.671875 149.06117248535156 5946695.5 151.07675170898438 3297310.5 152.0483856201172 111443.8359375 167.0711212158203 91229.1640625 177.0566864013672 227103.796875 180.0435028076172 109687.265625 193.04995727539062 273016.1875 194.84898376464844 170269.25 194.85665893554688 343918.21875 194.86534118652344 231405.515625 194.87330627441406 319906.28125 194.9228515625 331570.40625 194.9307403564453 504197.125 194.93946838378906 398260.375 194.94720458984375 595774.3125 194.97210693359375 657139.6875 194.98046875 578674.4375 194.98831176757812 851901.4375 195.00503540039062 865919.25 195.01319885253906 1035531.375 195.02149963378906 1194587.875 195.02951049804688 1232570.375 195.03817749023438 969921.0625 195.0664520263672 177640816.0 195.095458984375 1249605.25 195.103759765625 1168299.0 195.112060546875 1082195.375 195.1203155517578 1011329.75 195.12835693359375 987805.9375 195.14503479003906 735454.125 195.1531524658203 722811.625 195.186279296875 487471.6875 195.19427490234375 547908.125 195.21939086914062 338242.03125 195.22723388671875 427332.34375 195.3185577392578 202387.390625 195.32627868652344 302430.1875 195.4093780517578 125491.6484375 195.4168243408203 218898.140625 196.04519653320312 89591.5390625 196.063720703125 179317.9375 196.25384521484375 118085.90625 196.27032470703125 237723.265625 196.28692626953125 156017.0625 196.30728149414062 124673.7109375 196.31668090820312 121535.9609375 196.3499298095703 218507.4375 196.39527893066406 109303.8671875 196.4025115966797 100885.6953125 196.41256713867188 114975.6484375 196.4250946044922 70492.4609375 196.4375 142952.921875 196.45172119140625 147452.421875 196.4691925048828 136571.4375 196.5209503173828 144117.65625 196.53512573242188 128150.875 196.60321044921875 128918.1875 199.95716857910156 160994.09375 206.1824951171875 113111.2890625 211.0614776611328 417366.28125 254.2355194091797 64471.375 259.99951171875 1496493.375 260.9478759765625 130203.046875 271.01397705078125 129127.734375 271.092529296875 89862.0703125 273.6139221191406 101340.8203125 276.02728271484375 948945.625 278.726318359375 70765.6484375 278.7438049316406 64420.265625 280.9249267578125 76849.578125 281.1058044433594 77383.359375 283.86199951171875 310571.875 END IONS BEGIN IONS TITLE=CCMSLIB00006676588 PEPMASS=551.054749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676588 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676588 SCANS=592 141.4124298095703 3956.40380859375 153.1593475341797 4967.49853515625 157.209716796875 4252.45654296875 167.01763916015625 4566.0849609375 167.41912841796875 4488.63916015625 170.91110229492188 5276.9814453125 176.3887176513672 3939.03125 184.9125213623047 3353.994384765625 185.48260498046875 3869.304443359375 192.2452850341797 7435.39990234375 195.05467224121094 5378.61572265625 196.2069091796875 4989.412109375 196.2267303466797 11094.607421875 196.24415588378906 7881.57080078125 196.2700653076172 5731.88525390625 196.3091278076172 8798.03515625 196.3568878173828 9855.5537109375 196.38836669921875 8265.1484375 196.39898681640625 6649.66748046875 196.42471313476562 5760.54833984375 196.47760009765625 5852.60302734375 196.49609375 5253.54248046875 196.56167602539062 4326.06005859375 199.95791625976562 10070.1083984375 206.19468688964844 5120.43408203125 233.50369262695312 4096.70947265625 260.966064453125 6727.935546875 271.09600830078125 10981.755859375 275.0228576660156 197326.921875 276.0013122558594 3896.186767578125 278.192626953125 4085.06982421875 281.7313232421875 5046.78369140625 283.8631896972656 19155.158203125 283.94610595703125 4157.18408203125 324.35491943359375 5942.208984375 324.5005798339844 4375.58251953125 324.5254821777344 3676.826904296875 324.5942077636719 6961.12451171875 324.69268798828125 6034.23583984375 340.8526916503906 11202.8896484375 341.0814514160156 26916.43359375 341.2015380859375 4571.0693359375 349.2058410644531 4477.0439453125 354.08416748046875 11473.8701171875 354.9799499511719 38510.52734375 379.79803466796875 4338.81640625 406.18280029296875 4265.6845703125 453.0834045410156 8263.087890625 463.94183349609375 10071.82421875 481.9465637207031 9504.9697265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676589 PEPMASS=275.023315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676589 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676589 SCANS=535 70.67367553710938 154715.328125 70.6779556274414 203515.109375 70.68087768554688 89684.9375 70.68492126464844 241110.65625 70.69246673583984 256868.71875 70.6957778930664 296850.5 70.7029037475586 273352.75 70.70629119873047 107128.3125 70.70994567871094 120557.765625 70.71186065673828 127030.7578125 70.71643829345703 225820.6875 70.72138214111328 130752.7421875 70.727783203125 231200.140625 70.72931671142578 230678.390625 70.73436737060547 107595.421875 70.7394790649414 173924.484375 70.74739074707031 221356.0 70.75151062011719 146181.921875 70.75727844238281 208930.34375 70.7654037475586 108908.09375 70.768798828125 108454.453125 70.7724838256836 139993.03125 70.77601623535156 111228.8125 70.77897644042969 102559.078125 70.78373718261719 154329.609375 70.79329681396484 107829.6953125 70.8005142211914 114688.03125 70.81153869628906 95136.7578125 70.96559143066406 102570.8515625 79.9577407836914 3581384.0 80.4029541015625 81267.0859375 80.96556854248047 3191176.25 84.8224868774414 87455.546875 85.04793548583984 74281.0625 85.28223419189453 251340.203125 85.29634094238281 135683.96875 85.46095275878906 85530.7890625 91.84032440185547 79556.625 94.11748504638672 217762.296875 94.1267318725586 129497.0625 94.13007354736328 112591.9375 94.14164733886719 118468.890625 94.14591979980469 131285.484375 94.16433715820312 184916.53125 94.18374633789062 137894.546875 94.20223999023438 115422.1171875 94.21133422851562 180471.328125 94.2386474609375 105563.8515625 94.25108337402344 88881.40625 94.30607604980469 98966.375 96.96041870117188 1463117.625 115.23681640625 97086.40625 119.05045318603516 264081.75 123.0455322265625 442102.65625 128.36627197265625 94963.203125 131.2058563232422 92849.28125 131.44505310058594 185848.203125 131.48150634765625 149598.171875 131.49420166015625 91142.8671875 131.5190887451172 145173.625 131.54397583007812 152442.34375 131.5539093017578 119790.1640625 131.5886688232422 122844.3125 134.03768920898438 2318763.5 135.04547119140625 1925215.75 136.05322265625 1321087.625 149.0612030029297 6567267.0 151.07676696777344 3573028.5 152.0483856201172 101018.984375 155.04306030273438 90686.0625 156.49078369140625 69488.4296875 172.53797912597656 78335.8125 172.89247131347656 85901.3828125 177.0558319091797 273185.3125 192.26718139648438 202605.859375 193.05111694335938 354259.4375 194.83238220214844 265202.65625 194.84024047851562 356488.96875 194.88177490234375 338217.1875 194.8898468017578 451468.6875 194.89785766601562 384205.34375 194.92283630371094 426359.4375 194.9308624267578 529213.25 194.93914794921875 580923.0625 194.9477996826172 431711.8125 194.95529174804688 716173.75 194.9804229736328 735656.6875 194.9884490966797 896829.8125 194.99673461914062 940818.875 195.00497436523438 1063583.75 195.01321411132812 1233130.625 195.02154541015625 1163127.25 195.02955627441406 1430966.375 195.03790283203125 1262369.0 195.0477752685547 901276.875 195.06643676757812 200821520.0 195.09559631347656 1168655.875 195.1038055419922 1280026.875 195.1118621826172 1410236.875 195.12033081054688 1149673.875 195.12852478027344 1000260.8125 195.13665771484375 983618.6875 195.14520263671875 835377.625 195.1529998779297 874871.9375 195.17822265625 561696.5 195.18600463867188 647421.3125 195.33497619628906 221921.65625 195.3427276611328 299196.65625 196.03123474121094 94369.2734375 196.03726196289062 115986.0078125 196.32208251953125 95542.796875 196.33038330078125 124159.0546875 196.3373565673828 135297.609375 196.35226440429688 203915.921875 196.3666229248047 130163.6484375 196.4132537841797 139212.875 196.4268035888672 228663.6875 196.44674682617188 123430.453125 196.46469116210938 167797.953125 196.5159454345703 202577.53125 196.5956268310547 256255.609375 196.61585998535156 101195.4296875 196.67152404785156 134867.609375 196.6812744140625 90648.1328125 199.13143920898438 100035.4609375 199.96124267578125 212379.921875 201.1376953125 107346.4296875 211.06175231933594 566711.0 212.6204833984375 96351.0703125 246.4311065673828 91504.203125 259.99951171875 1705420.75 271.1266174316406 229310.921875 273.6103210449219 119302.3984375 276.0270690917969 979665.5625 280.6924133300781 85485.8203125 283.8646545410156 328679.09375 285.1622009277344 74096.265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676590 PEPMASS=551.054626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676590 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676590 SCANS=536 162.8866729736328 4311.31884765625 173.5199432373047 5335.3212890625 191.07778930664062 9216.427734375 191.09439086914062 14090.5615234375 191.10995483398438 17265.19140625 191.12362670898438 14930.28125 192.2677764892578 7384.21044921875 196.25779724121094 4813.90283203125 196.31556701660156 5723.7900390625 196.33905029296875 5892.80517578125 196.3738250732422 10042.0712890625 196.40020751953125 7154.134765625 196.43109130859375 5908.5458984375 196.49229431152344 11571.8818359375 196.5742950439453 10547.81640625 196.65200805664062 5184.93310546875 199.13014221191406 5709.837890625 199.96327209472656 6437.48828125 235.50927734375 4112.01611328125 260.9544372558594 8063.52001953125 271.126708984375 12282.416015625 275.02301025390625 196020.15625 275.38677978515625 3720.23193359375 283.8627014160156 16329.30078125 289.0916442871094 3947.124267578125 324.50653076171875 4376.0029296875 324.5272521972656 4388.412109375 324.7008972167969 4442.31201171875 324.8266906738281 6281.67919921875 340.8406677246094 7572.939453125 341.0890197753906 4808.91845703125 341.13641357421875 26659.447265625 341.17730712890625 6307.19970703125 341.2448425292969 5863.0986328125 354.1244201660156 12898.3623046875 354.9807434082031 37003.56640625 420.3644714355469 4798.91748046875 453.0858154296875 9233.4248046875 455.8629455566406 4309.8251953125 463.9183654785156 8758.85546875 481.998046875 7566.544921875 532.6146240234375 4761.3642578125 550.415283203125 4626.8818359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676591 PEPMASS=275.023346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676591 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676591 SCANS=559 68.71540069580078 89002.75 70.81222534179688 97161.5625 70.82083892822266 178638.265625 70.82523345947266 119564.2578125 70.82962799072266 217637.796875 70.837158203125 286839.21875 70.84227752685547 166619.09375 70.84757995605469 290039.90625 70.85398864746094 332415.875 70.86005401611328 183572.84375 70.8634033203125 137486.796875 70.8670883178711 201578.3125 70.87250518798828 250649.859375 70.87991333007812 101827.703125 70.89753723144531 223991.890625 70.90705108642578 165908.046875 70.9115982055664 173514.21875 70.9150390625 161330.703125 70.92447662353516 175331.765625 70.92903900146484 152034.140625 70.93851470947266 117286.015625 70.94222259521484 109316.6875 70.96350860595703 106376.984375 73.68391418457031 81785.8046875 76.99459838867188 83007.21875 79.95775604248047 3223700.0 80.96558380126953 2482936.75 81.04931640625 79908.9375 85.28145599365234 238089.3125 89.16877746582031 91341.6796875 94.29168701171875 171522.46875 94.30329895019531 174900.5625 94.31938934326172 266753.03125 94.32931518554688 203350.3125 94.33958435058594 139265.25 94.34973907470703 146257.3125 94.35621643066406 112802.6796875 94.36109924316406 81958.609375 94.36885833740234 121622.3515625 94.38433074951172 101813.265625 94.39351654052734 153242.5 94.41085815429688 162821.28125 94.42237854003906 122638.1171875 94.4486083984375 96246.453125 94.46366119384766 109718.4921875 95.43569946289062 93699.1171875 96.96046447753906 1005153.375 104.26502227783203 85126.5390625 119.05059814453125 274295.03125 123.0451889038086 315856.21875 131.211181640625 88561.1796875 131.7333526611328 209959.265625 131.7440643310547 140010.75 131.7736358642578 207658.546875 131.8080291748047 110090.875 131.8333740234375 139362.84375 131.8532257080078 129416.5234375 131.8660888671875 115144.609375 134.03781127929688 1609757.75 135.04550170898438 1595994.875 136.0533447265625 1056284.25 149.0612030029297 5678859.0 151.0767059326172 2864677.0 167.0051727294922 95405.9140625 167.03224182128906 76663.6328125 173.5281219482422 132048.796875 177.0563201904297 237548.71875 192.2764129638672 176893.59375 193.0503387451172 333260.8125 194.28094482421875 140611.5625 194.78419494628906 101976.25 194.79078674316406 275200.3125 194.82452392578125 166983.8125 194.83209228515625 322981.625 194.87364196777344 206623.984375 194.88128662109375 346529.65625 194.94752502441406 504269.8125 194.9553985595703 551957.625 194.97218322753906 562093.375 194.98019409179688 706262.9375 194.99681091308594 733008.375 195.00486755371094 960063.75 195.01333618164062 918573.1875 195.02142333984375 1157704.75 195.0297393798828 1030207.3125 195.03782653808594 1078092.5 195.04702758789062 625465.5625 195.06649780273438 170825680.0 195.08592224121094 539660.0 195.09535217285156 990605.0 195.10365295410156 1235515.75 195.1121063232422 1035283.375 195.12014770507812 1047743.625 195.1286163330078 832265.25 195.13662719726562 853091.9375 195.17807006835938 479912.8125 195.1861114501953 509443.9375 195.25234985351562 265644.53125 195.26016235351562 338365.03125 195.3437957763672 130234.28125 195.35079956054688 274147.90625 195.85775756835938 152907.15625 196.0314178466797 121322.171875 196.03616333007812 120261.984375 196.7710723876953 216921.53125 196.79884338378906 171181.921875 196.83840942382812 148691.78125 196.84573364257812 156903.4375 196.87901306152344 124675.15625 196.89881896972656 223850.328125 196.9304656982422 176371.8125 196.96038818359375 125842.3828125 196.97683715820312 128172.703125 196.98536682128906 148378.359375 197.0133056640625 129582.28125 197.06256103515625 101511.203125 199.12289428710938 124957.5390625 199.9513397216797 208332.453125 207.08502197265625 95240.53125 211.06158447265625 468983.75 240.20066833496094 107303.7421875 259.999755859375 1561497.0 260.9471435546875 155070.875 271.1415710449219 241642.21875 275.01690673828125 160369.046875 283.8645935058594 388059.1875 END IONS BEGIN IONS TITLE=CCMSLIB00006676592 PEPMASS=551.054993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676592 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676592 SCANS=612 166.9521026611328 3338.531494140625 166.99667358398438 5053.59912109375 191.08872985839844 14991.40625 191.10064697265625 17023.13671875 191.1204071044922 20067.42578125 192.22752380371094 5667.3466796875 196.7487030029297 6206.20849609375 196.77593994140625 10541.2529296875 196.7977294921875 6129.162109375 196.82867431640625 4896.01513671875 196.8584442138672 11978.2412109375 196.8781280517578 6632.28857421875 196.9132080078125 7185.73388671875 196.95068359375 8781.916015625 196.97129821777344 8335.7255859375 197.03269958496094 9502.7001953125 197.05064392089844 4639.85986328125 197.1329803466797 4176.3876953125 199.12022399902344 7041.091796875 199.9500732421875 7837.9482421875 203.0227813720703 4024.20556640625 206.17001342773438 9084.4189453125 217.82522583007812 3793.7509765625 236.7063751220703 4474.23486328125 260.93328857421875 6335.31640625 271.1208801269531 6682.6328125 275.02313232421875 194082.6875 283.7721862792969 4303.6171875 283.8622741699219 19448.857421875 325.3992004394531 7250.703125 325.5986022949219 6027.46337890625 340.8108215332031 8868.59375 341.0863037109375 25039.4921875 345.32330322265625 4012.7509765625 354.0477294921875 5604.7158203125 354.10906982421875 6512.6923828125 354.1460266113281 4658.08935546875 354.97967529296875 36897.02734375 453.08758544921875 8649.25 463.8724365234375 9593.919921875 475.3190002441406 6638.080078125 481.8589782714844 3712.38720703125 550.8895263671875 4309.51513671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676593 PEPMASS=573.035278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DihydroFerulic_acid_4O_Sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DihydroFerulic_Acid4O_Sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1 INCHI=InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) INCHIAUX=UMCDODPBPQMWQP-UHFFFAOYSA-N PUBMED=187489.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676593 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676593 SCANS=652 164.2251434326172 3458.723388671875 166.9970703125 5187.7255859375 191.025390625 4440.4765625 191.08396911621094 13302.6201171875 191.1016845703125 18609.0078125 191.120849609375 17258.943359375 191.1434783935547 11244.2744140625 195.06483459472656 11133.29296875 196.75405883789062 9290.8037109375 196.77334594726562 5001.65234375 196.83621215820312 12453.5126953125 196.89964294433594 6265.86865234375 196.93017578125 7433.23974609375 196.94692993164062 7728.0205078125 196.97991943359375 5608.20849609375 197.0087432861328 6950.02490234375 197.02853393554688 7190.43701171875 197.08921813964844 4779.998046875 199.12290954589844 8262.2314453125 199.95291137695312 8721.296875 224.57568359375 3789.626708984375 257.3001403808594 4065.349365234375 261.2430114746094 4049.218505859375 270.9402160644531 4826.7890625 271.07427978515625 5480.0048828125 275.0230712890625 138777.78125 280.47509765625 4273.0419921875 282.251953125 4591.423828125 283.8633728027344 19167.4375 297.0047912597656 22825.25 325.1909484863281 5365.0048828125 325.36151123046875 7614.32568359375 340.81024169921875 12152.2509765625 340.928955078125 3981.015625 340.9535827636719 3877.069091796875 341.05279541015625 16266.0634765625 341.0936584472656 15700.453125 341.15692138671875 4938.32080078125 353.8866271972656 5804.76904296875 353.9252624511719 6154.34912109375 354.0600891113281 3910.829345703125 376.964599609375 5476.74853515625 384.5536193847656 5548.7080078125 402.1263427734375 4470.73046875 416.47979736328125 4614.05029296875 417.3543395996094 3758.752197265625 463.8777160644531 9685.9375 474.64263916015625 4493.97802734375 475.3323669433594 4162.02294921875 481.86285400390625 7178.25048828125 573.1563720703125 4517.49658203125 573.2932739257812 7396.88818359375 573.3717041015625 6939.4423828125 573.4642333984375 8486.21875 573.5642700195312 5294.162109375 667.9880981445312 19055.462890625 674.0346069335938 4231.28955078125 678.6895141601562 4478.31103515625 856.3693237304688 8299.001953125 856.518310546875 10386.1044921875 856.6700439453125 18076.888671875 856.8889770507812 4729.18212890625 872.0105590820312 4249.7421875 889.4449462890625 4503.8427734375 1043.72265625 18072.451171875 1048.7611083984375 4419.55126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676594 PEPMASS=195.06572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676594 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676594 SCANS=852 54.58298873901367 3526.776611328125 54.591941833496094 10253.3349609375 54.59530258178711 7131.92626953125 54.597862243652344 9200.5712890625 54.60076141357422 14561.0888671875 54.60346221923828 20889.408203125 54.60886764526367 18910.25390625 54.612548828125 8648.0302734375 54.615455627441406 30686.41015625 54.61790084838867 7195.2529296875 54.621360778808594 23863.65234375 54.62417984008789 11186.44140625 54.629234313964844 20892.6953125 54.63467025756836 20455.205078125 54.6392822265625 22107.109375 54.644805908203125 15890.6875 54.648311614990234 12316.080078125 54.65253829956055 8234.5556640625 54.65632247924805 14568.7021484375 54.66033172607422 12997.8388671875 54.66571807861328 8785.634765625 54.6689567565918 11818.126953125 54.669857025146484 11656.810546875 54.675071716308594 7163.419921875 54.67758560180664 13004.6025390625 54.68098831176758 12117.9697265625 54.689300537109375 12180.642578125 54.692691802978516 9757.33203125 54.69858932495117 7099.88623046875 54.70118713378906 7982.31103515625 54.704444885253906 7664.0673828125 54.71028137207031 6492.1904296875 54.73677062988281 5214.849609375 59.01414489746094 20446.12109375 70.12503051757812 5899.4501953125 70.1296615600586 8921.009765625 70.1330337524414 11113.1650390625 70.13752746582031 7806.287109375 70.14169311523438 7934.63720703125 70.147216796875 16745.689453125 70.15369415283203 9937.892578125 70.1588134765625 11859.8232421875 70.16696166992188 10099.59375 70.17059326171875 5706.35498046875 70.1760482788086 8516.4755859375 70.18167877197266 11512.7724609375 70.18907928466797 6256.0595703125 70.1937026977539 8315.1484375 70.20148468017578 8405.1123046875 70.21012115478516 6478.81201171875 70.2133560180664 6861.2216796875 70.21615600585938 7746.234375 70.22065734863281 5084.505859375 70.22667694091797 6237.66845703125 70.23342895507812 8252.8330078125 70.23793029785156 7304.19775390625 70.24185943603516 5395.0595703125 70.2550277709961 7235.94140625 70.2603530883789 4395.78662109375 70.2677230834961 6964.92626953125 70.3061294555664 3979.197509765625 75.10314178466797 3731.28125 75.39358520507812 3836.732177734375 83.45710754394531 3809.14013671875 84.4450454711914 3684.763916015625 85.29717254638672 4403.36474609375 85.30367279052734 12168.265625 93.3695297241211 3998.50439453125 93.38357543945312 8744.5576171875 93.38899993896484 13056.388671875 93.40189361572266 10036.0087890625 93.4088363647461 8161.416015625 93.41495513916016 6843.91015625 93.43024444580078 7301.20361328125 93.43915557861328 9731.748046875 93.45610809326172 5168.607421875 93.46240234375 4388.90185546875 93.46892547607422 4913.4892578125 93.4868392944336 8647.251953125 93.49759674072266 4389.2041015625 93.51298522949219 7684.5029296875 93.5234603881836 5043.4541015625 106.48995208740234 4140.6220703125 107.04386138916016 4015.486083984375 108.02164459228516 24716.248046875 108.9360122680664 4293.70947265625 116.08786010742188 4028.268798828125 119.0502700805664 108631.734375 121.02926635742188 10627.015625 123.04519653320312 214463.546875 124.01654052734375 18828.83203125 125.02490234375 5319.43505859375 130.38204956054688 4571.88037109375 130.41650390625 5141.56103515625 130.42416381835938 5132.07275390625 130.43594360351562 9410.9072265625 130.45765686035156 7534.77490234375 130.46798706054688 5681.37939453125 130.48121643066406 6031.73486328125 130.49217224121094 9058.0234375 130.51022338867188 6388.60693359375 130.52468872070312 6177.58935546875 130.54214477539062 8602.8779296875 130.56307983398438 5335.8515625 130.5853729248047 7662.7783203125 133.06590270996094 6924.3447265625 134.03736877441406 86398.8828125 135.00465393066406 4155.66162109375 135.00900268554688 5237.3759765625 135.04505920410156 944563.25 136.0372314453125 4428.2802734375 136.05288696289062 952177.625 144.4271240234375 3525.962158203125 149.06105041503906 33983.2265625 150.0317840576172 14450.06640625 151.04002380371094 39547.27734375 151.07626342773438 947946.5 162.0316925048828 11678.5537109375 168.81642150878906 4240.859375 177.05555725097656 214857.5625 180.0424346923828 16560.8203125 192.1055908203125 5532.99169921875 194.81044006347656 5805.431640625 194.82623291015625 10638.384765625 194.86740112304688 9150.6357421875 194.90914916992188 8542.1220703125 194.93113708496094 4551.8056640625 194.94940185546875 5822.14013671875 194.9674530029297 3987.903564453125 194.9917755126953 8385.626953125 195.02333068847656 7307.85400390625 195.03636169433594 4561.0146484375 195.07456970214844 8043.6767578125 195.10296630859375 6147.8759765625 195.1558380126953 4613.919921875 199.28546142578125 7350.92724609375 200.12782287597656 10703.7431640625 206.37225341796875 7002.4052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676595 PEPMASS=391.139374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676595 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676595 SCANS=831 106.09596252441406 4047.017333984375 119.05005645751953 15899.3623046875 121.02967834472656 26414.388671875 123.04534149169922 8056.72802734375 130.4288787841797 10267.216796875 130.44073486328125 6767.14990234375 130.46070861816406 7243.09033203125 130.47055053710938 9537.7470703125 130.48040771484375 6919.10205078125 130.5072021484375 6127.3466796875 130.52586364746094 7694.24267578125 130.54531860351562 4476.39111328125 130.56951904296875 5808.7080078125 135.04498291015625 87058.1328125 136.0527801513672 126865.6640625 151.07626342773438 51982.08984375 162.03196716308594 6661.81494140625 173.41189575195312 4460.40087890625 177.0558319091797 18972.458984375 192.14695739746094 7976.67529296875 194.74172973632812 7276.5146484375 194.7493133544922 8797.3505859375 194.79127502441406 9695.1865234375 194.7982177734375 7358.9521484375 194.82383728027344 12128.357421875 194.8324432373047 10463.3720703125 194.8396453857422 17193.419921875 194.84854125976562 8155.3759765625 194.85638427734375 18389.17578125 194.86447143554688 8846.4775390625 194.88034057617188 16060.33203125 194.88983154296875 17938.18359375 194.89700317382812 16081.9287109375 194.90579223632812 19212.78125 194.9141082763672 13368.0771484375 194.92221069335938 17893.357421875 194.93031311035156 20737.4609375 194.93878173828125 18091.287109375 194.94705200195312 19172.138671875 194.95494079589844 27864.513671875 194.9639434814453 18469.28515625 194.97129821777344 31970.31640625 194.9800262451172 26544.13671875 194.98805236816406 35814.359375 194.99624633789062 34127.9375 195.00454711914062 38165.53125 195.01284790039062 40546.9375 195.0210418701172 52201.8359375 195.0293731689453 51048.49609375 195.03717041015625 48847.44921875 195.06585693359375 7581885.5 195.094970703125 47339.76171875 195.10342407226562 54814.796875 195.1112823486328 47125.0234375 195.11976623535156 43322.97265625 195.12803649902344 38691.08203125 195.1362762451172 35331.04296875 195.1444549560547 32564.67578125 195.1530303955078 25667.287109375 195.16075134277344 30874.8359375 195.2107696533203 14520.1640625 195.21856689453125 18834.796875 195.236083984375 9847.31640625 195.24313354492188 19433.962890625 196.06515502929688 8844.015625 196.0739288330078 7204.23486328125 199.2864990234375 7507.3798828125 200.1261444091797 8694.7294921875 206.36517333984375 8303.263671875 221.49130249023438 4667.43310546875 234.9246063232422 5355.041015625 261.1791687011719 4996.58740234375 270.95452880859375 9117.021484375 277.9874267578125 3748.58837890625 280.419921875 4430.443359375 280.73968505859375 4274.49169921875 281.3535461425781 4760.962890625 283.8635559082031 15618.3681640625 286.11981201171875 6141.095703125 287.124267578125 12095.5146484375 288.1256103515625 5296.09765625 322.1468200683594 4506.78759765625 322.1876525878906 3553.349609375 322.2305908203125 4319.00244140625 322.44921875 5883.78515625 329.1098327636719 3745.752685546875 330.107421875 8286.9443359375 330.61895751953125 4051.53125 331.1117248535156 10810.82421875 341.134521484375 10844.2783203125 341.2108154296875 23300.52734375 348.9879455566406 4717.8818359375 353.9028015136719 13601.380859375 366.4165954589844 3667.302734375 372.11578369140625 16268.478515625 373.119384765625 13312.5595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676596 PEPMASS=195.065964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676596 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676596 SCANS=829 54.61852264404297 70734.265625 54.62113952636719 87210.0859375 54.62430953979492 102170.0859375 54.62950897216797 165557.34375 54.63282012939453 223329.15625 54.63594436645508 291832.375 54.63869094848633 117926.6953125 54.64105224609375 242512.171875 54.64369201660156 203671.78125 54.64804458618164 408922.34375 54.651485443115234 209265.71875 54.65409851074219 123551.0703125 54.6568489074707 222085.265625 54.660484313964844 337350.0 54.66310501098633 391901.25 54.66692352294922 260219.140625 54.66963577270508 346975.125 54.67255783081055 146897.546875 54.675270080566406 106495.375 54.6771125793457 91858.7578125 54.68003463745117 279395.09375 54.68418884277344 143655.953125 54.686649322509766 135464.953125 54.688934326171875 127472.7890625 54.69098663330078 169445.828125 54.693477630615234 202690.265625 54.697998046875 98935.1328125 54.7024040222168 178789.390625 54.705467224121094 260137.6875 54.70766067504883 93279.0390625 54.71223449707031 103552.2109375 54.71444320678711 157609.5 54.717262268066406 232247.1875 54.719234466552734 92346.296875 54.72590637207031 140958.34375 54.72896194458008 184585.15625 54.7335090637207 56175.453125 54.737144470214844 101965.328125 54.740787506103516 134472.03125 54.75258255004883 115381.4296875 59.01409912109375 533974.3125 67.36214447021484 66029.484375 69.66614532470703 67617.28125 70.16558074951172 72859.2890625 70.17051696777344 179298.84375 70.17481231689453 114800.2109375 70.17864990234375 99174.3984375 70.18228149414062 160171.015625 70.1888198852539 260888.078125 70.19572448730469 73727.765625 70.20185852050781 126600.40625 70.20720672607422 265818.5 70.21076202392578 135622.59375 70.21710968017578 213773.859375 70.2244873046875 129987.90625 70.2277603149414 68571.703125 70.23436737060547 92630.3828125 70.23772430419922 113070.609375 70.24455261230469 107189.328125 70.25092315673828 188606.21875 70.25550842285156 128251.09375 70.26834106445312 125429.765625 70.27216339111328 124640.2578125 70.2788314819336 55921.11328125 70.28535461425781 147537.890625 70.28917694091797 83791.984375 70.29865264892578 53179.53515625 70.3065185546875 62209.29296875 70.96538543701172 69601.578125 77.52255249023438 59704.4453125 84.22567749023438 63139.203125 85.2879638671875 78928.4609375 85.29485321044922 197673.125 85.30111694335938 63685.59375 85.30780792236328 61915.91015625 88.56768798828125 54435.11328125 89.87173461914062 67419.0859375 93.41170501708984 86959.984375 93.41835021972656 64444.109375 93.43769836425781 141433.1875 93.44469451904297 175689.515625 93.4616928100586 108062.9375 93.46831512451172 175090.1875 93.47860717773438 97941.4921875 93.48473358154297 111061.2890625 93.49488830566406 125660.8359375 93.49976348876953 59529.54296875 93.51016998291016 79932.03125 93.51466369628906 96624.1640625 93.52837371826172 86885.578125 93.53644561767578 121289.671875 93.54227447509766 84984.921875 93.55602264404297 66690.546875 93.56239318847656 128219.0703125 101.68968963623047 67140.0703125 105.30892181396484 62291.02734375 108.02171325683594 688110.625 109.066162109375 116031.9375 114.34996032714844 66756.390625 119.05026245117188 3114897.5 119.70695495605469 63294.51171875 121.02941131591797 281291.9375 122.0371322631836 214075.59375 123.04517364501953 6596032.0 123.08247375488281 65072.48828125 124.0165023803711 735193.75 125.02400207519531 172757.484375 126.19461059570312 66635.5234375 130.04995727539062 67145.8203125 130.49095153808594 94474.46875 130.5023193359375 131402.484375 130.53115844726562 139116.03125 130.54664611816406 102168.8125 130.57589721679688 97665.8671875 130.58473205566406 95919.8046875 130.5978240966797 117104.8828125 130.6123046875 71877.4375 130.61785888671875 87970.296875 130.6343231201172 52028.30859375 130.64401245117188 96023.5625 130.6871795654297 105781.9375 133.06642150878906 217426.859375 134.037353515625 2666211.75 134.9854278564453 75202.4375 134.98890686035156 56664.8203125 135.0045928955078 114510.5546875 135.013916015625 131714.984375 135.01797485351562 108855.46875 135.02294921875 120431.46875 135.02694702148438 109407.4765625 135.04505920410156 26073366.0 135.06137084960938 133505.09375 135.06539916992188 122015.40625 135.07017517089844 116064.7734375 135.07501220703125 110367.6171875 135.08004760742188 115102.46875 135.0836639404297 75871.953125 136.02236938476562 122276.6796875 136.02662658691406 200381.21875 136.0528564453125 28275598.0 136.06980895996094 173321.984375 136.07984924316406 134262.53125 136.0841827392578 188995.890625 143.22213745117188 62307.96484375 149.06077575683594 935657.5 150.0321044921875 371633.65625 151.01708984375 89138.6640625 151.02183532714844 65288.73046875 151.0402374267578 1246284.0 151.05519104003906 107568.1171875 151.07623291015625 27207748.0 151.09548950195312 142444.171875 151.10084533691406 149135.0 151.10556030273438 113679.0859375 151.1123046875 157085.984375 151.11758422851562 114931.3828125 151.1219482421875 74121.703125 161.0040283203125 65776.515625 162.03219604492188 464923.25 163.04150390625 76465.1015625 177.0554962158203 6455020.5 180.0426788330078 311586.75 181.6675262451172 60869.61328125 193.94223022460938 66118.5625 194.92123413085938 106906.6875 194.93983459472656 132914.71875 194.95338439941406 96945.4921875 195.01016235351562 142542.828125 195.0336151123047 113891.421875 195.05955505371094 77983.03125 195.0731658935547 79421.390625 195.10226440429688 165138.625 195.17005920410156 95102.3203125 195.18362426757812 127172.078125 195.26223754882812 85757.6640625 199.2786102294922 87701.203125 199.85018920898438 66061.921875 200.11676025390625 160513.46875 END IONS BEGIN IONS TITLE=CCMSLIB00006676597 PEPMASS=391.138977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676597 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676597 SCANS=826 119.0501480102539 11278.9072265625 121.02921295166016 12792.8642578125 130.4329833984375 4041.578125 130.48843383789062 12337.138671875 130.5327606201172 6896.8154296875 130.5526885986328 7081.71044921875 130.5713653564453 4981.107421875 130.65185546875 7041.2265625 130.6649627685547 4831.63037109375 135.044921875 51608.36328125 136.052734375 93139.15625 138.1467742919922 4709.29052734375 151.07618713378906 43153.2421875 157.26925659179688 5210.3818359375 177.05506896972656 14190.857421875 192.12066650390625 8037.72509765625 192.5099639892578 3723.872314453125 194.84068298339844 6276.61328125 194.84768676757812 9497.630859375 194.88177490234375 9452.0234375 194.88888549804688 10802.271484375 194.89906311035156 10740.8115234375 194.9053497314453 17644.328125 194.92178344726562 22915.6328125 194.92984008789062 8188.59912109375 194.93896484375 11392.8125 194.94700622558594 14443.3876953125 194.95484924316406 20171.306640625 194.9720916748047 15689.087890625 194.97970581054688 28886.490234375 194.9959716796875 34888.59375 195.0047607421875 21163.7734375 195.0128631591797 35719.97265625 195.0209197998047 34474.78125 195.02926635742188 30393.056640625 195.03720092773438 36990.28125 195.06573486328125 5461851.5 195.09536743164062 27869.689453125 195.10328674316406 36634.23828125 195.11138916015625 38769.890625 195.1197052001953 33393.53515625 195.1282196044922 22404.072265625 195.13687133789062 19410.654296875 195.14405822753906 28843.373046875 195.15322875976562 16602.140625 195.16087341308594 22581.826171875 195.16925048828125 15377.6923828125 195.17735290527344 19130.45703125 195.19361877441406 20309.873046875 195.20242309570312 15272.1318359375 195.2095489501953 10858.955078125 195.21900939941406 10625.19921875 195.22665405273438 15097.5263671875 195.24530029296875 6305.09814453125 195.25115966796875 13264.390625 195.2697296142578 6357.7099609375 195.2758026123047 11924.6845703125 199.2765350341797 6761.9970703125 200.11756896972656 8993.95703125 234.4839324951172 4389.69482421875 234.8058624267578 6070.3330078125 234.84547424316406 4973.34716796875 261.18145751953125 8812.662109375 270.9212646484375 12279.6943359375 281.62567138671875 4956.96142578125 283.86370849609375 15378.8037109375 304.0123291015625 4460.38525390625 322.16510009765625 4286.79638671875 322.3336486816406 6657.57470703125 322.4097900390625 4687.78564453125 322.5642395019531 5540.22412109375 341.1339111328125 15719.64453125 341.1804504394531 25574.466796875 353.85552978515625 14270.7421875 362.2645263671875 4841.48583984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676598 PEPMASS=195.065796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676598 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676598 SCANS=1889 54.69712448120117 5621.46142578125 54.70049285888672 8218.7666015625 54.70622253417969 5376.62744140625 54.70885467529297 14056.0517578125 54.712059020996094 22383.25390625 54.71311950683594 21906.412109375 54.71813201904297 14133.5458984375 54.723854064941406 23004.064453125 54.72506332397461 22801.552734375 54.72805404663086 15513.5556640625 54.732940673828125 28779.935546875 54.737796783447266 9451.4111328125 54.73945617675781 8960.4609375 54.7434196472168 6132.22412109375 54.746498107910156 8921.3623046875 54.750057220458984 12764.408203125 54.75309753417969 10532.9189453125 54.75626754760742 19780.017578125 54.76470947265625 13423.4140625 54.7672004699707 15004.7255859375 54.77035903930664 20499.525390625 54.77656555175781 8805.5712890625 54.77931594848633 14450.220703125 54.782081604003906 17015.71875 54.78730773925781 4686.94287109375 54.7916259765625 14070.169921875 54.80168533325195 3923.722412109375 54.80363464355469 13827.123046875 54.80708312988281 4200.908203125 54.808773040771484 3788.625 54.815582275390625 11692.9658203125 54.819091796875 7166.31982421875 54.82746887207031 10272.9365234375 54.83021926879883 4419.7080078125 54.83924865722656 5960.98046875 54.862327575683594 4215.0498046875 59.01403045654297 16282.9755859375 66.219970703125 3382.1796875 67.7962646484375 4370.236328125 70.25501251220703 4800.49267578125 70.26654052734375 8740.8701171875 70.27032470703125 11496.810546875 70.28028869628906 6455.89599609375 70.28247833251953 7598.5986328125 70.2876205444336 19702.91015625 70.29534912109375 9967.1181640625 70.30138397216797 16490.69921875 70.3193588256836 8858.8544921875 70.32453918457031 9972.146484375 70.33497619628906 10035.5048828125 70.33895874023438 14866.85546875 70.34362030029297 8659.1689453125 70.35262298583984 12070.107421875 70.36312866210938 4592.37353515625 70.3695068359375 6329.24365234375 70.38109588623047 8214.6748046875 70.3859634399414 7120.22509765625 70.39419555664062 4600.19873046875 70.40218353271484 5918.876953125 70.41500854492188 4376.7421875 70.42000579833984 3814.091064453125 70.43252563476562 4690.18115234375 70.96568298339844 5291.85009765625 84.62518310546875 3628.080078125 84.63858795166016 4003.4404296875 85.31546783447266 7283.72216796875 85.32762145996094 10339.0302734375 85.34130859375 4124.8466796875 92.03529357910156 4109.79443359375 92.158935546875 3821.994873046875 93.54403686523438 5936.00439453125 93.548583984375 5750.171875 93.57494354248047 16165.7919921875 93.58668518066406 9702.80078125 93.59609985351562 8339.7470703125 93.6112289428711 7342.00390625 93.62785339355469 5466.64599609375 93.64939880371094 13868.43359375 93.6760025024414 9807.87890625 93.70963287353516 5093.2978515625 93.73332977294922 4640.44970703125 93.78863525390625 4375.6259765625 99.18321228027344 4247.5556640625 108.0217056274414 26228.66015625 114.7342758178711 4113.7041015625 118.30131530761719 3823.395751953125 119.05027770996094 111498.09375 121.02896881103516 6962.4931640625 122.03790283203125 6400.8447265625 123.04523468017578 243250.625 123.55207824707031 3684.642822265625 124.01656341552734 22893.099609375 125.02460479736328 6732.3486328125 130.68470764160156 7568.685546875 130.69105529785156 8204.283203125 130.71018981933594 5502.55908203125 130.73582458496094 4574.74267578125 130.77040100097656 9065.982421875 130.79591369628906 7956.44775390625 130.80674743652344 5728.5205078125 130.8703155517578 4253.4443359375 133.066162109375 9563.25 134.03732299804688 97334.921875 135.0450897216797 964405.25 135.0612030029297 5922.32080078125 135.0647430419922 3878.195068359375 136.05291748046875 1000108.625 136.06980895996094 9143.8271484375 136.60873413085938 3774.768310546875 136.9205780029297 4018.21728515625 149.06072998046875 39679.26953125 150.03176879882812 17091.642578125 151.04002380371094 37395.109375 151.0762939453125 986077.8125 161.9917755126953 3930.468505859375 162.03173828125 11130.6513671875 173.3685760498047 4740.73974609375 177.05555725097656 230660.1875 180.04176330566406 8168.34521484375 192.09756469726562 5663.9384765625 195.18629455566406 3397.68212890625 195.2036590576172 9982.3994140625 195.22247314453125 9448.494140625 195.24826049804688 5055.77734375 195.30142211914062 9031.9248046875 195.34873962402344 11332.0283203125 195.3800048828125 7879.28466796875 195.4004364013672 5733.375 195.44110107421875 8742.771484375 195.52590942382812 5608.31494140625 195.54859924316406 5242.45166015625 195.61045837402344 6267.833984375 199.2589111328125 5139.990234375 200.10568237304688 9801.435546875 206.36318969726562 5224.66015625 207.07275390625 4125.01416015625 208.344970703125 4248.75341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676599 PEPMASS=391.138916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676599 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676599 SCANS=812 96.37128448486328 3868.18310546875 96.91256713867188 3642.8671875 112.23031616210938 4923.40869140625 116.6673812866211 4291.05322265625 119.05022430419922 11052.5322265625 121.02963256835938 15453.861328125 123.04595947265625 5376.78125 130.12510681152344 6299.07568359375 130.13702392578125 6773.53759765625 130.15719604492188 10206.892578125 130.1772003173828 4143.2890625 130.18630981445312 8476.451171875 130.21900939941406 5876.03955078125 130.24440002441406 6247.095703125 130.26123046875 7434.10791015625 130.305419921875 3727.707275390625 135.04498291015625 60099.41015625 136.05279541015625 94382.734375 138.1468048095703 4309.21533203125 146.4845428466797 3680.026611328125 151.07635498046875 36315.23828125 153.81564331054688 4214.76611328125 154.29562377929688 4887.462890625 159.7228546142578 4074.03857421875 162.7529296875 4151.0087890625 167.16036987304688 5006.81396484375 177.05548095703125 16734.8125 192.11354064941406 4773.42822265625 194.2750244140625 9079.98828125 194.35491943359375 9237.8251953125 194.37274169921875 6812.6494140625 194.38705444335938 6069.38623046875 194.3970489501953 6687.46240234375 194.42062377929688 11571.1650390625 194.4362335205078 7419.47314453125 194.46241760253906 10110.33984375 194.47723388671875 12649.28125 194.52134704589844 5888.69775390625 194.53515625 12071.28515625 194.60916137695312 10968.423828125 194.6592559814453 9311.1318359375 194.66558837890625 3917.2001953125 194.6765594482422 5584.99365234375 194.69114685058594 7496.97998046875 194.74057006835938 7934.13232421875 194.8156280517578 7504.7138671875 194.8230743408203 8355.7392578125 194.8483428955078 6334.8466796875 194.85618591308594 12505.08984375 194.89773559570312 9596.671875 194.90609741210938 11067.9189453125 194.9136199951172 15252.0517578125 194.93081665039062 11384.146484375 194.93861389160156 15490.04296875 194.9638671875 14682.2919921875 194.971435546875 21574.28125 194.98818969726562 23975.0859375 194.99610900878906 29934.09375 195.0048065185547 26416.564453125 195.0126495361328 34084.1328125 195.0211944580078 36447.453125 195.0292510986328 42084.23828125 195.03707885742188 31189.666015625 195.06582641601562 5842060.5 195.094970703125 37776.05078125 195.1036376953125 36202.140625 195.1112518310547 40739.13671875 195.13641357421875 25016.77734375 195.1443634033203 25067.296875 195.15296936035156 20016.826171875 195.16091918945312 21337.119140625 195.1692657470703 19180.4375 195.1772918701172 18965.2578125 195.19424438476562 12919.9111328125 195.2019500732422 15873.4150390625 195.29444885253906 4560.97900390625 195.3009490966797 11332.3828125 195.31141662597656 3673.340576171875 195.31723022460938 9608.021484375 195.375 8886.92578125 199.25994873046875 5564.81591796875 200.1068878173828 7721.12451171875 206.36862182617188 7442.044921875 233.87879943847656 5041.75537109375 234.07456970214844 4865.73779296875 236.45166015625 3894.648193359375 261.18609619140625 8138.10107421875 261.2374572753906 3800.5556640625 270.7824401855469 3593.395263671875 270.91168212890625 6626.0283203125 281.43963623046875 5304.65234375 282.0745849609375 3709.73681640625 282.0997314453125 3728.2802734375 283.8625183105469 17544.470703125 321.37921142578125 6999.5546875 321.4683532714844 6101.07177734375 321.59234619140625 3687.325439453125 341.0517578125 5390.89453125 341.1466064453125 19802.203125 341.17138671875 21452.80859375 341.22698974609375 5718.63623046875 348.65423583984375 3924.4375 353.71942138671875 6850.50390625 353.8292541503906 5402.58447265625 387.94189453125 3600.21533203125 387.9681091308594 3657.130615234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676600 PEPMASS=195.066467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676600 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676600 SCANS=802 54.916202545166016 92170.9453125 54.918209075927734 134066.359375 54.92056655883789 95980.015625 54.92499923706055 140376.375 54.93016052246094 263263.4375 54.9365234375 186828.046875 54.940643310546875 161741.5 54.94313430786133 335219.0 54.94748306274414 183093.296875 54.95241928100586 271943.84375 54.957332611083984 156205.671875 54.960105895996094 154967.015625 54.96255111694336 97091.5625 54.97140121459961 171949.046875 54.97556686401367 199835.9375 54.97848892211914 89728.7109375 54.983428955078125 90149.765625 54.987648010253906 217169.1875 54.99109649658203 76319.5234375 54.994659423828125 80601.890625 54.99959945678711 130524.28125 55.003265380859375 80012.9140625 55.00615692138672 107184.5703125 55.00871276855469 92192.3671875 55.01167297363281 146174.875 55.014625549316406 50011.6796875 55.01808166503906 123480.875 55.020477294921875 85844.046875 55.023860931396484 125151.671875 55.03002166748047 63525.75390625 55.03226089477539 81803.609375 55.03538131713867 59965.57421875 59.01420593261719 266049.21875 65.59336853027344 52813.12890625 70.53201293945312 55157.67578125 70.54454040527344 62425.40625 70.55021667480469 128328.3203125 70.55164337158203 130532.46875 70.55854034423828 97378.9453125 70.56349182128906 75388.5546875 70.56751251220703 194663.390625 70.57125091552734 151969.296875 70.57498168945312 96163.234375 70.5817642211914 189640.40625 70.58993530273438 49089.7421875 70.60113525390625 101755.0546875 70.6059341430664 119640.1953125 70.60958099365234 92480.6875 70.61872100830078 107819.9453125 70.62852478027344 52233.6171875 70.63246154785156 68797.109375 70.63733673095703 86645.84375 70.6429672241211 96935.7578125 70.6552963256836 104307.4921875 70.6601333618164 82060.625 70.67035675048828 48581.53125 70.68832397460938 48832.23046875 70.71188354492188 71635.2265625 71.77581024169922 43229.48828125 85.08306884765625 56963.5546875 85.26541137695312 75354.0546875 85.27037048339844 129251.640625 85.2836685180664 63568.734375 88.50516510009766 43482.56640625 93.91696166992188 75705.703125 93.92169189453125 72426.53125 93.94983673095703 155052.4375 93.96105194091797 126102.8671875 93.96623229980469 102883.578125 93.9949951171875 90510.1328125 94.00324249267578 108573.3671875 94.02317810058594 77721.8828125 94.03018951416016 52750.4921875 94.0516586303711 89882.3046875 94.078369140625 94307.9921875 108.0219955444336 414274.53125 119.05055236816406 1759818.0 121.03009033203125 161302.03125 122.03778839111328 90876.1640625 123.04547882080078 3865689.25 124.01691436767578 284332.09375 125.02491760253906 62473.65234375 131.16453552246094 45274.74609375 131.1680145263672 43660.51171875 131.19931030273438 51840.0390625 131.21243286132812 123675.765625 131.22581481933594 80401.65625 131.2644805908203 90834.9765625 131.28488159179688 85305.4765625 131.29995727539062 85414.0234375 131.32142639160156 63654.78125 131.33187866210938 94425.25 131.3741455078125 48076.16796875 131.46221923828125 45061.99609375 134.03765869140625 1428990.0 135.0092315673828 50676.44140625 135.01341247558594 52773.7578125 135.01914978027344 94297.578125 135.04541015625 15308160.0 135.0617218017578 74232.4140625 135.06640625 87258.2421875 135.07574462890625 77513.59375 135.07936096191406 46698.5625 135.08529663085938 57914.8671875 135.08868408203125 43037.875 136.05322265625 17377748.0 149.06103515625 515739.65625 150.03245544433594 261350.40625 151.0403289794922 587260.0 151.07662963867188 16227220.0 151.09600830078125 78467.171875 151.10140991210938 98307.0546875 151.10586547851562 67939.8203125 151.11199951171875 73045.6484375 154.52320861816406 47012.66796875 157.3908233642578 51324.01171875 162.0323486328125 245247.4375 163.03956604003906 52014.52734375 167.01844787597656 53776.24609375 177.05596923828125 3821070.0 180.04348754882812 198814.328125 192.26834106445312 72624.5546875 195.97532653808594 70275.5625 195.99563598632812 156549.71875 196.02626037597656 59889.04296875 196.07815551757812 134654.921875 196.09552001953125 64377.1796875 196.14764404296875 88102.6015625 196.17037963867188 52577.2890625 196.20252990722656 46608.8671875 196.2300567626953 57322.859375 196.25100708007812 78834.4296875 196.26914978027344 81600.171875 196.29336547851562 75404.3125 196.34866333007812 60706.31640625 196.36553955078125 49700.9921875 199.16368103027344 79373.09375 199.99717712402344 83054.328125 204.13873291015625 50270.2734375 206.19961547851562 50005.03515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676601 PEPMASS=391.140381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676601 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676601 SCANS=807 119.05049133300781 14610.029296875 121.02941131591797 14323.97265625 122.56832122802734 3991.36083984375 123.04528045654297 8442.5927734375 131.21018981933594 10076.2763671875 131.2223663330078 5367.7919921875 131.23851013183594 5574.509765625 131.2505340576172 6684.66064453125 131.28555297851562 8071.49951171875 131.2989501953125 10754.5439453125 131.32064819335938 4606.47412109375 131.32699584960938 3711.293212890625 131.3541717529297 5997.3818359375 131.36436462402344 5864.14501953125 131.4077606201172 3909.19287109375 134.03768920898438 4553.4609375 135.04518127441406 66814.078125 136.05296325683594 106576.3671875 142.29310607910156 4232.43212890625 151.07647705078125 37522.3359375 177.0565643310547 17140.912109375 190.7141571044922 4794.634765625 191.0733184814453 9978.984375 191.0946502685547 15365.26171875 191.11322021484375 18156.80859375 191.13217163085938 13154.0537109375 192.27398681640625 4616.52392578125 192.30442810058594 4372.482421875 194.6692352294922 4087.68017578125 194.67568969726562 8446.4775390625 194.79991149902344 7467.86474609375 194.80728149414062 10649.4384765625 194.83274841308594 7736.984375 194.8402557373047 13023.1337890625 194.8575439453125 8035.3154296875 194.86485290527344 13668.7978515625 194.87393188476562 9874.3056640625 194.88113403320312 14776.111328125 194.9144744873047 16604.841796875 194.92251586914062 17045.900390625 194.9396209716797 16032.5595703125 194.94723510742188 26387.30859375 194.9563446044922 14351.146484375 194.9634246826172 29670.60546875 194.9724884033203 19640.080078125 194.98013305664062 29165.9609375 194.9884796142578 30701.947265625 194.99705505371094 28755.978515625 195.00474548339844 41928.375 195.01336669921875 36290.1953125 195.0215301513672 43456.16015625 195.02944946289062 50680.44921875 195.0381317138672 32300.36328125 195.0662078857422 7056451.5 195.09552001953125 49147.1171875 195.10398864746094 41096.30078125 195.11187744140625 47723.828125 195.12008666992188 44056.765625 195.12896728515625 29640.8359375 195.13641357421875 37649.8671875 195.1451416015625 27508.380859375 195.1531982421875 26841.5390625 195.16128540039062 27079.59765625 195.17001342773438 20005.111328125 195.177734375 22959.1875 195.18634033203125 18270.392578125 195.19432067871094 18618.0390625 195.2360076904297 12197.275390625 195.2435760498047 17119.26953125 195.25279235839844 9247.26953125 195.260009765625 13429.689453125 195.27734375 10376.87890625 195.2848358154297 13146.0009765625 195.32705688476562 6287.78515625 195.33424377441406 10707.87109375 195.9872283935547 7516.4619140625 196.00445556640625 15460.6533203125 196.03665161132812 10463.962890625 196.06236267089844 8265.453125 196.0700225830078 8259.91796875 196.0965118408203 7602.11083984375 196.1189422607422 11369.453125 196.1631622314453 12455.8388671875 196.23873901367188 7272.88818359375 196.25018310546875 6175.67138671875 196.26486206054688 7014.6982421875 199.16493225097656 8306.67578125 199.99899291992188 8123.845703125 206.20838928222656 4926.185546875 238.89450073242188 4554.10791015625 260.97991943359375 6386.2919921875 271.1341247558594 9780.9287109375 281.44659423828125 4205.271484375 283.86163330078125 18494.6328125 285.3382568359375 4634.42041015625 286.11798095703125 14654.427734375 287.1240234375 39488.11328125 288.1272888183594 9863.650390625 318.10968017578125 4234.47509765625 323.9816589355469 5202.9609375 324.1087646484375 4783.52197265625 324.1557922363281 9754.2880859375 324.19903564453125 7301.5634765625 324.2929992675781 4514.13720703125 329.10040283203125 7195.22802734375 330.1063232421875 20900.328125 331.1143798828125 18293.75 340.8753662109375 10021.23046875 341.0710754394531 27895.04296875 349.1894226074219 6707.67626953125 354.0599670410156 4376.2021484375 354.1392822265625 11965.955078125 357.6283874511719 4777.86279296875 372.1177673339844 54542.83984375 373.11785888671875 21857.345703125 390.84002685546875 4664.09912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676602 PEPMASS=195.066269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676602 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676602 SCANS=820 54.897979736328125 4999.05419921875 54.90073013305664 5015.83447265625 54.90979766845703 17812.025390625 54.91217041015625 16675.958984375 54.91584777832031 8344.3017578125 54.91891098022461 10683.01171875 54.92149353027344 24593.521484375 54.923770904541016 23020.416015625 54.927391052246094 14064.1572265625 54.931854248046875 14211.740234375 54.935951232910156 19090.88671875 54.93850326538086 19247.130859375 54.94524002075195 26785.11328125 54.94785690307617 15320.8271484375 54.94957733154297 8740.7578125 54.952091217041016 12439.0576171875 54.955387115478516 10303.5087890625 54.95760726928711 3685.50341796875 54.96010208129883 23229.77734375 54.965457916259766 12366.447265625 54.96918487548828 12187.970703125 54.972450256347656 16362.685546875 54.9774284362793 11875.8330078125 54.98076248168945 7194.98046875 54.985904693603516 14613.0751953125 54.98923110961914 7073.5244140625 54.991455078125 6542.55029296875 54.997859954833984 16147.7119140625 55.00087356567383 5552.92822265625 55.00601577758789 8231.947265625 55.00973129272461 12695.8798828125 55.01502990722656 5852.4814453125 55.01787567138672 6506.3583984375 55.02126693725586 8745.2158203125 55.03352737426758 4849.42236328125 55.045204162597656 4566.58544921875 59.0142822265625 34714.828125 64.17935943603516 4134.3046875 66.8386459350586 3194.05224609375 70.5249252319336 8848.3759765625 70.5296401977539 6048.68896484375 70.5383529663086 8472.34375 70.54203033447266 15748.0166015625 70.54678344726562 12434.9150390625 70.5555191040039 9529.3974609375 70.55938720703125 10104.42578125 70.56556701660156 8457.171875 70.5680923461914 9281.79296875 70.57410430908203 13333.6171875 70.58026885986328 8678.900390625 70.5868148803711 9184.76171875 70.5916519165039 7647.44921875 70.59510803222656 8154.87109375 70.60335540771484 8356.505859375 70.60863494873047 6668.1630859375 70.61378479003906 5521.12548828125 70.61767578125 7725.20751953125 70.61905670166016 7887.17626953125 70.62724304199219 5962.29443359375 70.63319396972656 8825.3525390625 70.64411163330078 6815.72802734375 70.65070343017578 5323.6669921875 70.6536865234375 4334.09228515625 70.67797088623047 4844.65625 80.48007202148438 4229.001953125 84.19393157958984 3941.940673828125 85.0359115600586 3749.548583984375 85.28385162353516 14921.2177734375 93.90873718261719 7025.97314453125 93.91425323486328 10816.8134765625 93.9217529296875 8525.037109375 93.92916107177734 5436.5625 93.93850708007812 7717.62939453125 93.94889831542969 8354.4130859375 93.95783233642578 5689.7021484375 93.9761962890625 7706.7412109375 93.98567962646484 5483.73291015625 93.99180603027344 5223.322265625 94.00054931640625 5724.61865234375 94.00657653808594 5179.08935546875 94.01464080810547 4085.278564453125 94.02477264404297 7906.56689453125 94.03355407714844 5847.36083984375 94.04985809326172 4659.67138671875 94.07674407958984 3798.809326171875 94.0869369506836 6544.01123046875 103.29206085205078 3987.291015625 108.02198791503906 50290.2265625 109.06619262695312 8568.138671875 117.40729522705078 4328.10107421875 119.05058288574219 233508.078125 120.51507568359375 5109.8984375 120.69279479980469 3683.9638671875 121.02979278564453 18554.796875 122.03775787353516 15173.0400390625 123.04548645019531 481765.59375 123.0808334350586 9153.8671875 124.01679229736328 35755.625 125.02474212646484 14645.4052734375 130.2551727294922 5212.85400390625 131.16769409179688 4958.4365234375 131.17813110351562 4370.61767578125 131.1986541748047 5317.32470703125 131.21092224121094 6332.49560546875 131.22825622558594 5249.39892578125 131.23326110839844 5106.421875 131.24412536621094 6983.064453125 131.2618865966797 7877.931640625 131.308349609375 6365.05029296875 131.3487548828125 4110.3115234375 133.06617736816406 13535.3076171875 134.03770446777344 193348.59375 134.88189697265625 4464.30615234375 134.99542236328125 7733.6318359375 135.0089111328125 5729.36865234375 135.01397705078125 8326.65234375 135.01882934570312 9348.9853515625 135.02310180664062 8600.7890625 135.02749633789062 8301.541015625 135.04541015625 1826113.875 135.06163024902344 4763.39111328125 135.06637573242188 11075.62890625 135.07571411132812 8882.5537109375 135.08538818359375 8048.443359375 136.0224609375 9436.9599609375 136.02696228027344 15285.994140625 136.03221130371094 12310.0419921875 136.03659057617188 13660.3994140625 136.05319213867188 2176382.75 136.080322265625 9166.45703125 136.08445739746094 13964.263671875 142.8267364501953 3682.6181640625 144.62709045410156 3990.564208984375 149.0609893798828 66118.9296875 150.03256225585938 31298.517578125 151.01760864257812 8423.4111328125 151.04037475585938 73389.890625 151.05618286132812 12147.2255859375 151.0766143798828 1966020.125 151.09474182128906 6090.80517578125 151.1017608642578 14972.826171875 151.11282348632812 12778.2822265625 151.11669921875 7075.1416015625 151.12403869628906 8728.966796875 154.8527069091797 4816.5302734375 162.03244018554688 37955.890625 163.04071044921875 6280.1552734375 163.9662322998047 5135.4453125 165.4754180908203 3703.2001953125 173.54397583007812 6048.47021484375 177.05592346191406 457251.75 180.043212890625 27258.53125 192.28880310058594 6848.4921875 195.06594848632812 27390.6875 195.85157775878906 4243.34912109375 195.9091339111328 6654.765625 195.9302978515625 7351.126953125 195.95120239257812 8614.0087890625 195.984375 11269.12890625 196.03701782226562 10247.94140625 196.05506896972656 7919.42138671875 196.07675170898438 8550.0478515625 196.10647583007812 8768.705078125 196.18408203125 7423.55224609375 196.26239013671875 7056.02001953125 199.16046142578125 6453.91015625 199.99160766601562 12458.8994140625 206.20123291015625 8026.34423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676603 PEPMASS=391.140198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676603 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676603 SCANS=807 105.78642272949219 3621.194091796875 113.83271789550781 3751.802490234375 115.21022033691406 4072.83447265625 119.05072784423828 15929.556640625 121.02981567382812 14405.0078125 123.04583740234375 5797.44287109375 131.14552307128906 4611.46044921875 131.1776580810547 7150.71435546875 131.18800354003906 9757.23046875 131.2030487060547 3986.114990234375 131.2113494873047 6163.8388671875 131.24171447753906 7048.548828125 131.25393676757812 7977.5693359375 131.2754669189453 6440.4013671875 131.28819274902344 6702.3984375 131.30523681640625 4228.67138671875 131.33172607421875 6141.37158203125 131.34800720214844 4438.94921875 135.04531860351562 71379.3125 136.0531768798828 113222.8671875 142.28457641601562 4011.9677734375 151.07643127441406 41480.8828125 160.88282775878906 4467.0205078125 162.03091430664062 4284.21337890625 173.52734375 7151.94482421875 177.05589294433594 16824.685546875 177.5464324951172 4569.810546875 192.2728729248047 5609.04443359375 194.28065490722656 5868.95068359375 194.83279418945312 7978.2607421875 194.83999633789062 12977.1474609375 194.8818359375 12051.62109375 194.8896942138672 15074.1298828125 194.91493225097656 13680.044921875 194.92263793945312 19757.09375 194.93089294433594 19242.642578125 194.93907165527344 19997.78515625 194.9473419189453 23265.62890625 194.95565795898438 21941.517578125 194.96372985839844 26307.3984375 194.97213745117188 26740.52734375 194.98016357421875 31470.90234375 194.9888153076172 29222.412109375 194.9966583251953 39983.67578125 195.0048828125 42958.73046875 195.0135498046875 36300.72265625 195.02127075195312 54467.1328125 195.03013610839844 41865.9921875 195.0375518798828 56362.4609375 195.06629943847656 7716548.0 195.09605407714844 34951.4140625 195.10342407226562 61327.359375 195.11245727539062 41523.40234375 195.12010192871094 52129.38671875 195.12832641601562 39843.87109375 195.1368865966797 32594.716796875 195.1448211669922 34315.11328125 195.15341186523438 27813.265625 195.1612548828125 28792.962890625 195.16983032226562 23461.4921875 195.1780242919922 22258.55859375 195.18594360351562 24293.892578125 195.19468688964844 19077.45703125 195.20249938964844 19778.994140625 195.21116638183594 16235.669921875 195.2189483642578 19252.44140625 195.23593139648438 12740.01953125 195.2437286376953 14635.0546875 195.85691833496094 7254.70556640625 195.95309448242188 8331.8740234375 195.9718780517578 6691.9130859375 196.0090789794922 7599.91943359375 196.0301513671875 13225.5009765625 196.0459747314453 11495.4375 196.1303253173828 9807.103515625 196.1443634033203 4884.49560546875 196.16468811035156 7888.14599609375 196.2123260498047 8203.455078125 196.25071716308594 4493.2392578125 199.15509033203125 5661.3310546875 199.99205017089844 10815.7509765625 206.21266174316406 4840.2392578125 218.6449737548828 4447.11474609375 244.7559051513672 5707.46630859375 260.98248291015625 6517.8759765625 271.1365661621094 8990.265625 278.9167785644531 4168.41259765625 283.8633117675781 15632.828125 284.76507568359375 4929.9892578125 286.1205139160156 10852.97265625 287.1241149902344 27580.775390625 288.1274719238281 8695.3486328125 324.0304870605469 5091.64794921875 324.07659912109375 6720.62939453125 330.10595703125 16740.705078125 331.1146240234375 20109.150390625 332.1176452636719 7348.88330078125 340.8793640136719 12703.611328125 340.9825439453125 4682.47314453125 341.1052551269531 21806.728515625 354.093994140625 4181.0283203125 354.130126953125 10661.814453125 372.1177673339844 41632.18359375 373.1206359863281 17709.6015625 388.76129150390625 4267.6640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676604 PEPMASS=413.121643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676604 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676604 SCANS=1206 119.78060150146484 4145.43701171875 125.54007720947266 4516.94970703125 131.01329040527344 5298.2197265625 131.0326385498047 6873.95263671875 131.04666137695312 6000.8212890625 131.07530212402344 7190.3662109375 131.08950805664062 5009.7548828125 131.09886169433594 5815.46630859375 131.1243438720703 6264.83203125 131.15066528320312 8372.5625 131.19464111328125 6027.54150390625 162.80599975585938 4260.7333984375 164.80838012695312 4816.48388671875 179.6523895263672 3721.659912109375 187.12548828125 4328.357421875 192.2842254638672 7827.9990234375 195.73912048339844 10754.41015625 195.7736053466797 7448.65625 195.7954864501953 6273.9658203125 195.8187713623047 11977.0263671875 195.88197326660156 4924.798828125 195.93247985839844 9891.2197265625 195.96246337890625 5599.8662109375 195.98171997070312 4902.78369140625 196.0121612548828 6165.43896484375 199.15853881835938 7112.96826171875 199.9845428466797 9648.505859375 206.19654846191406 5470.349609375 210.91580200195312 3952.085205078125 218.2037353515625 3875.922119140625 260.96453857421875 5647.84033203125 271.1501770019531 10497.1513671875 273.61444091796875 5226.4384765625 277.2843017578125 4535.08056640625 278.6041259765625 5228.71923828125 281.7789001464844 5169.2841796875 283.7805480957031 3813.29150390625 283.8636169433594 16772.666015625 323.6850891113281 5318.541015625 332.03326416015625 4324.2373046875 332.4299621582031 3819.4033203125 340.8509521484375 11448.259765625 341.15985107421875 28599.533203125 354.1533203125 14131.201171875 355.73638916015625 5706.892578125 367.1163635253906 97041.453125 376.67388916015625 4531.8134765625 384.1985778808594 4039.55517578125 384.5192565917969 4951.61865234375 398.2021789550781 4447.70751953125 410.7330322265625 6933.84423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676605 PEPMASS=195.066437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676605 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676605 SCANS=811 54.92717742919922 56613.140625 54.929351806640625 78839.390625 54.93608474731445 59567.49609375 54.939151763916016 79566.1171875 54.94294357299805 94306.4375 54.946956634521484 118512.9921875 54.949764251708984 197270.75 54.95363998413086 153328.546875 54.95646286010742 153593.125 54.96078109741211 359009.84375 54.96588897705078 264501.71875 54.97195816040039 130634.3984375 54.97470474243164 141421.125 54.978092193603516 52866.35546875 54.980682373046875 193360.84375 54.98429870605469 139142.5 54.98615646362305 157579.75 54.98998260498047 147405.109375 54.992103576660156 168768.4375 54.999916076660156 65970.4921875 55.00290298461914 110927.3203125 55.0063362121582 64405.92578125 55.009185791015625 139727.359375 55.01521682739258 85664.375 55.018028259277344 88822.8984375 55.02152633666992 152838.828125 55.02776336669922 80525.140625 55.033607482910156 135738.140625 55.04109573364258 68396.8671875 55.04499435424805 108999.4765625 55.05140686035156 51782.33984375 55.05696487426758 80122.7265625 55.069175720214844 55834.17578125 55.08017349243164 52352.140625 58.496925354003906 37880.82421875 59.01420974731445 253741.6875 59.11924362182617 41905.42578125 61.33063888549805 44438.5859375 67.122802734375 37028.05859375 70.57166290283203 56164.53125 70.57539367675781 84120.2578125 70.58431243896484 65257.22265625 70.59053802490234 157623.625 70.59771728515625 189116.921875 70.61084747314453 138160.046875 70.6148910522461 70320.8984375 70.61906433105469 112221.6484375 70.6248779296875 70159.078125 70.62781524658203 53341.59375 70.63151550292969 99495.03125 70.63533782958984 79324.7734375 70.64374542236328 88648.21875 70.6518783569336 62220.94140625 70.65644836425781 53420.26953125 70.66146850585938 76529.6640625 70.67304992675781 56803.1796875 70.6788330078125 100138.6328125 70.68812561035156 43837.98046875 70.69064331054688 47778.23828125 70.69602966308594 66763.5703125 70.70700073242188 51453.77734375 75.03512573242188 41352.375 77.22811126708984 42002.6875 80.29261779785156 39963.21875 84.86981964111328 47113.02734375 85.26907348632812 46625.43359375 85.28157806396484 156973.5 85.29441833496094 55060.50390625 92.71259307861328 37422.23046875 93.96541595458984 74841.796875 93.97528076171875 104601.7109375 93.98433685302734 83967.65625 93.98978424072266 79286.390625 93.99827575683594 49422.6015625 94.00264739990234 64909.91796875 94.005859375 81538.9921875 94.01258087158203 79159.046875 94.02835845947266 56492.0234375 94.03718566894531 71441.453125 94.041259765625 74782.8046875 94.05746459960938 49921.1796875 94.0755844116211 51348.10546875 94.08477783203125 74018.1171875 94.10179138183594 51012.8359375 94.11014556884766 61743.7421875 94.13752746582031 43802.93359375 105.5120620727539 43605.03125 108.02198028564453 391828.28125 119.05055236816406 1655771.125 121.02971649169922 136283.546875 122.03845977783203 103702.28125 123.04547119140625 3756875.75 124.01691436767578 378770.25 125.02518463134766 128218.546875 131.20974731445312 46530.40625 131.2396240234375 58486.91015625 131.24949645996094 46637.31640625 131.2556610107422 79423.7734375 131.26779174804688 68433.71875 131.28106689453125 69799.234375 131.29080200195312 67084.390625 131.30186462402344 85267.8671875 131.31008911132812 60116.5234375 131.36505126953125 73904.3203125 131.37985229492188 57306.75390625 131.4093475341797 62371.61328125 131.4648895263672 45688.03515625 133.06643676757812 164866.0 134.0376434326172 1503794.875 135.0142059326172 77232.9140625 135.0181427001953 57660.921875 135.02305603027344 63091.19140625 135.02781677246094 70186.8359375 135.04539489746094 14298610.0 135.06625366210938 86316.5859375 135.07559204101562 57297.33203125 135.0791015625 43486.68359375 136.05320739746094 16629600.0 136.0705108642578 81235.7421875 136.07489013671875 127312.25 149.0611114501953 547035.0625 150.03260803222656 234968.0625 151.02310180664062 60551.19140625 151.0273895263672 48336.359375 151.04078674316406 570410.25 151.0766143798828 15330055.0 151.09597778320312 65742.3203125 151.10089111328125 72900.78125 151.1072540283203 102200.1328125 151.1183624267578 74764.265625 151.12303161621094 55369.640625 151.12954711914062 63777.21484375 151.13490295410156 52537.9140625 157.38514709472656 41392.62890625 160.7130126953125 45442.97265625 162.03221130371094 228358.34375 163.04087829589844 45763.16796875 177.05592346191406 3763548.5 180.04342651367188 160666.65625 182.95419311523438 45124.33203125 185.3333740234375 45003.23046875 192.2646942138672 83859.109375 196.08514404296875 80851.96875 196.09654235839844 104522.296875 196.11868286132812 59361.3984375 196.13697814941406 72565.2578125 196.173095703125 68678.0859375 196.25047302246094 91148.0546875 196.27224731445312 51697.33984375 196.33145141601562 66503.71875 196.35203552246094 70435.0625 199.97921752929688 119569.8046875 209.50729370117188 45269.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676606 PEPMASS=391.139984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dihydroferulic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676606 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676606 SCANS=803 98.37981414794922 3602.315185546875 108.02044677734375 7157.484375 117.287841796875 3469.436767578125 119.05024719238281 17421.130859375 121.02954864501953 16610.6484375 123.04499053955078 7885.2919921875 123.10345458984375 3516.951171875 124.052001953125 3634.988037109375 131.1870574951172 4666.791015625 131.2306671142578 5384.02685546875 131.27162170410156 11558.6396484375 131.30262756347656 8406.2861328125 131.3123321533203 6453.20703125 131.35838317871094 4673.83984375 131.36688232421875 5600.14208984375 131.41102600097656 5184.8984375 131.4267578125 3901.14111328125 131.4924774169922 3959.6552734375 134.03628540039062 4981.857421875 135.04527282714844 64222.8515625 136.05322265625 122502.390625 142.47450256347656 4102.63671875 151.07662963867188 54955.73046875 157.36737060546875 4581.64697265625 175.07156372070312 5657.41552734375 177.0556640625 15989.310546875 192.24305725097656 11065.0625 194.2769775390625 7311.14990234375 194.84910583496094 9456.5400390625 194.856689453125 14458.8720703125 194.87374877929688 10162.80859375 194.88133239746094 15272.18359375 194.89813232421875 13503.078125 194.906005859375 18334.23046875 194.92303466796875 14170.7275390625 194.93089294433594 18726.265625 194.93899536132812 23605.6640625 194.9476776123047 17162.076171875 194.9554443359375 24366.59765625 194.9639434814453 25318.990234375 194.9721221923828 24749.1015625 194.9802703857422 30490.091796875 194.98838806152344 36446.07421875 194.996826171875 33115.375 195.0050048828125 38463.7890625 195.01329040527344 43047.515625 195.0214080810547 51819.52734375 195.02963256835938 51750.53125 195.03781127929688 43653.015625 195.0662841796875 7626748.5 195.0956268310547 49250.546875 195.10369873046875 48238.21875 195.11204528808594 46120.3984375 195.12022399902344 44933.44921875 195.1284942626953 37891.9296875 195.13653564453125 38717.65625 195.14515686035156 28645.119140625 195.1532745361328 27525.439453125 195.1614227294922 26849.96875 195.16958618164062 26965.88671875 195.2028045654297 18014.00390625 195.21072387695312 19095.048828125 195.25216674804688 12843.69921875 195.26014709472656 15299.2431640625 195.26907348632812 10097.1220703125 195.2766571044922 13234.869140625 196.06472778320312 12213.3203125 196.08441162109375 14805.7939453125 196.094482421875 10513.2587890625 196.14553833007812 8821.998046875 196.15757751464844 7212.05029296875 196.19522094726562 8172.021484375 196.24658203125 8874.888671875 196.25784301757812 6309.56689453125 196.3291473388672 9534.8642578125 196.40980529785156 5963.65625 199.15475463867188 4991.66552734375 199.9779815673828 7469.9453125 206.19100952148438 5088.703125 236.75942993164062 4225.32568359375 239.52630615234375 3685.864501953125 260.95965576171875 6482.0283203125 271.0915222167969 8036.2861328125 283.8638610839844 16224.21484375 287.1231689453125 7701.7119140625 288.12738037109375 4552.978515625 293.6769104003906 4563.9140625 324.2568054199219 4767.93603515625 324.2836608886719 4583.83642578125 329.09857177734375 4797.37841796875 340.84576416015625 11103.90625 341.07049560546875 4006.4169921875 341.11114501953125 24810.52734375 347.1177978515625 6227.1396484375 354.0770568847656 13757.6689453125 372.11627197265625 11875.7490234375 373.11041259765625 8218.3642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676607 PEPMASS=102.055801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dimethylglycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dimethylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN(C)CC(=O)O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=673.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676607 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676607 SCANS=1438 54.546966552734375 6259.5322265625 54.55016326904297 8537.66796875 54.55344772338867 6778.0771484375 54.55885314941406 19668.294921875 54.56157302856445 21468.01171875 54.564388275146484 15170.203125 54.57109451293945 30237.806640625 54.57450485229492 11000.53125 54.579437255859375 13697.07421875 54.5826530456543 23434.828125 54.5854377746582 18231.48046875 54.588035583496094 22963.314453125 54.59169387817383 27050.1796875 54.596519470214844 15628.828125 54.59931182861328 5866.02197265625 54.60089111328125 8067.82568359375 54.604278564453125 8115.41259765625 54.60719299316406 7823.81005859375 54.61211013793945 17609.310546875 54.61458206176758 10021.318359375 54.617149353027344 8966.62890625 54.62161636352539 15260.240234375 54.62675094604492 8578.5966796875 54.63319396972656 19807.865234375 54.63610076904297 4372.01611328125 54.64207458496094 5250.2626953125 54.644691467285156 14440.5478515625 54.654083251953125 6018.486328125 54.65663528442383 15807.9482421875 54.665771484375 5179.00390625 54.668113708496094 11387.748046875 54.68006896972656 5841.90966796875 61.63829040527344 4535.7578125 65.68609619140625 4851.296875 65.69647216796875 5126.541015625 65.70636749267578 4032.94921875 65.98692321777344 3249.22607421875 67.71228790283203 4005.496337890625 70.0712890625 6917.408203125 70.07528686523438 7220.5830078125 70.08012390136719 10229.37109375 70.08393096923828 6860.88720703125 70.09270477294922 16170.021484375 70.10173797607422 10979.0703125 70.10629272460938 11633.677734375 70.11439514160156 17718.49609375 70.11904907226562 13142.3427734375 70.12532043457031 4797.388671875 70.12727355957031 4767.76123046875 70.13225555419922 12586.8388671875 70.14888000488281 15059.7880859375 70.15267944335938 3781.802734375 70.16322326660156 7444.31591796875 70.16578674316406 10718.1328125 70.17952728271484 9203.6025390625 70.19664764404297 6315.515625 70.21402740478516 5873.8291015625 80.01168060302734 4137.8271484375 82.5396499633789 3883.571044921875 85.32010650634766 12507.0634765625 93.2846908569336 4219.83251953125 93.29295349121094 5047.3154296875 93.29876708984375 6774.9443359375 93.31209564208984 9406.814453125 93.31880950927734 7892.06103515625 93.32518768310547 10276.6142578125 93.3388900756836 10137.5849609375 93.34563446044922 11000.2099609375 93.3524398803711 6693.037109375 93.3723373413086 12028.6103515625 93.39871215820312 12052.3271484375 93.42475891113281 5176.54833984375 93.45435333251953 4231.54638671875 93.47187805175781 4914.2333984375 95.677734375 3255.37744140625 95.6794204711914 3283.1552734375 95.80863952636719 4011.659912109375 112.17078399658203 4157.99951171875 117.30168914794922 3610.75390625 124.56912994384766 4569.39990234375 127.49667358398438 3761.53564453125 130.32464599609375 4751.3291015625 130.3369903564453 9208.37109375 130.3612823486328 10216.974609375 130.3787384033203 5371.84619140625 130.384033203125 4266.12841796875 130.39376831054688 4516.47412109375 130.4040069580078 6578.7109375 130.4156494140625 7961.3466796875 130.4282989501953 4086.98095703125 130.47232055664062 5408.7880859375 135.1555633544922 4328.60400390625 143.24134826660156 4099.83837890625 149.64537048339844 5014.400390625 170.28311157226562 3790.583984375 171.01861572265625 5776.20703125 173.34278869628906 4873.04638671875 175.09503173828125 4228.998046875 192.06918334960938 7535.57080078125 194.68067932128906 8612.5927734375 194.6986083984375 8974.357421875 194.72763061523438 5774.57666015625 194.75306701660156 6310.36328125 194.7747039794922 8982.1611328125 194.80203247070312 9573.1552734375 194.81964111328125 4681.03955078125 194.83567810058594 7103.794921875 194.9101104736328 8498.0107421875 194.92495727539062 6237.16845703125 195.02879333496094 3974.408935546875 199.30819702148438 7178.85009765625 200.15769958496094 11822.7333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676608 PEPMASS=102.055817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dimethylglycine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dimethylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN(C)CC(=O)O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=673.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676608 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676608 SCANS=1322 54.34003448486328 8940.6044921875 54.34260940551758 9371.990234375 54.351707458496094 19413.615234375 54.35414505004883 24795.66796875 54.35722351074219 7491.54052734375 54.359500885009766 9508.341796875 54.36325454711914 19569.87109375 54.365230560302734 21765.517578125 54.36753463745117 15428.0322265625 54.37154769897461 33388.8828125 54.376258850097656 11653.2451171875 54.378700256347656 11543.46875 54.384246826171875 12167.3955078125 54.388099670410156 15983.87890625 54.39077377319336 11839.9775390625 54.393104553222656 5256.07275390625 54.395751953125 8512.6640625 54.39887237548828 21094.96484375 54.402095794677734 12515.4443359375 54.40621566772461 14700.384765625 54.41095733642578 19889.685546875 54.41456985473633 7996.54833984375 54.41810607910156 8593.8427734375 54.4240837097168 9445.1826171875 54.427486419677734 8135.62890625 54.436134338378906 13990.771484375 54.43927001953125 11098.5029296875 54.447776794433594 12613.3955078125 54.45066833496094 10076.326171875 54.459346771240234 9282.654296875 54.46240234375 8941.298828125 54.48479461669922 3728.844970703125 63.69612503051758 4125.0654296875 65.44910430908203 4150.5390625 68.57137298583984 3899.5888671875 69.79600524902344 4752.02783203125 69.80560302734375 4567.63037109375 69.80912017822266 11165.5849609375 69.81324005126953 10919.7626953125 69.8198471069336 3683.902587890625 69.82549285888672 17970.7265625 69.83047485351562 13405.1728515625 69.83424377441406 13122.548828125 69.83771514892578 9697.5009765625 69.84405517578125 7595.36376953125 69.84803771972656 12236.923828125 69.85176849365234 6333.642578125 69.86543273925781 4959.48095703125 69.87238311767578 16995.63671875 69.88033294677734 5964.04248046875 69.88434600830078 4770.396484375 69.88884735107422 7707.1337890625 69.90214538574219 4809.015625 69.91126251220703 9456.0322265625 69.91864013671875 7638.4580078125 69.92791748046875 9886.05078125 69.94502258300781 6065.57421875 69.96260070800781 4409.24169921875 70.35501098632812 3681.52099609375 76.7551498413086 4477.86279296875 78.22815704345703 3987.6474609375 84.05582427978516 4058.536376953125 85.31846618652344 11554.724609375 85.32601165771484 12381.7353515625 92.93070220947266 5296.4462890625 92.93533325195312 7262.75390625 92.94208526611328 5513.9013671875 92.96126556396484 12326.7509765625 92.97501373291016 10522.126953125 92.98454284667969 9367.1240234375 92.990478515625 6527.623046875 93.00849914550781 4479.3291015625 93.01908874511719 8191.18359375 93.0270767211914 8906.5673828125 93.03687286376953 4976.61279296875 93.05399322509766 4945.2353515625 93.06184387207031 6104.220703125 93.0667953491211 6186.21484375 93.073486328125 5519.1259765625 93.09265899658203 5076.5859375 93.10057067871094 3365.086669921875 100.4437026977539 3954.17578125 129.8259735107422 5051.21533203125 129.8368377685547 9949.595703125 129.85647583007812 8535.337890625 129.86671447753906 7218.90478515625 129.88027954101562 6877.318359375 129.9029083251953 7353.3056640625 129.92233276367188 10255.7529296875 129.95726013183594 5423.31201171875 129.98683166503906 4710.86767578125 130.00054931640625 6431.02783203125 131.9989776611328 3829.591064453125 146.42027282714844 3661.44580078125 149.59881591796875 4119.22509765625 157.2550048828125 3465.54638671875 173.3752899169922 4877.5693359375 176.69325256347656 4080.232177734375 192.100341796875 5055.2392578125 193.93255615234375 10725.9541015625 193.94822692871094 9236.2333984375 193.98431396484375 5160.1640625 194.0009765625 4370.6962890625 194.00926208496094 4948.87841796875 194.0300750732422 5419.8642578125 194.04571533203125 11746.9462890625 194.08639526367188 10028.5107421875 194.107421875 4943.89697265625 194.1370086669922 7680.6962890625 194.23089599609375 6931.0244140625 194.30303955078125 3992.17236328125 199.2992401123047 5394.95703125 200.148193359375 8047.275390625 206.38693237304688 6902.5361328125 211.1298828125 4928.8916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676609 PEPMASS=102.055267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dimethylglycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dimethylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN(C)CC(=O)O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=673.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676609 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676609 SCANS=1515 54.41009521484375 6958.20166015625 54.413516998291016 4772.7890625 54.415557861328125 6109.234375 54.424468994140625 18431.634765625 54.431949615478516 25782.75 54.434974670410156 30564.380859375 54.443145751953125 18779.76171875 54.44614791870117 13047.6640625 54.44990158081055 25042.708984375 54.45436096191406 30109.330078125 54.45734786987305 15302.6748046875 54.459651947021484 9077.775390625 54.46276092529297 14873.7265625 54.46476745605469 7852.9296875 54.46751403808594 14975.7138671875 54.47068786621094 21565.853515625 54.47398376464844 15567.7353515625 54.476924896240234 7351.30517578125 54.483333587646484 13862.2216796875 54.48564910888672 8602.35546875 54.49089431762695 9424.65234375 54.49439239501953 14430.484375 54.502769470214844 14478.9609375 54.50567626953125 11246.4404296875 54.507877349853516 5937.74560546875 54.514347076416016 8104.173828125 54.51753616333008 8580.419921875 54.519569396972656 6189.45703125 54.525997161865234 9902.0078125 54.52906036376953 6396.91845703125 54.53158950805664 5762.5986328125 54.53759002685547 6714.03759765625 54.540645599365234 5260.14453125 54.55281066894531 4849.8359375 57.60306930541992 3627.384765625 61.97962188720703 3860.59130859375 65.48587799072266 4444.67919921875 67.69246673583984 3686.49365234375 68.04638671875 4104.17333984375 69.8909683227539 4449.15576171875 69.89724731445312 8043.23828125 69.90032196044922 7323.95751953125 69.90531921386719 3191.26806640625 69.91084289550781 10190.1767578125 69.91533660888672 18781.703125 69.9223403930664 8546.4267578125 69.92630004882812 5420.88330078125 69.93163299560547 15354.162109375 69.93853759765625 12692.1259765625 69.94303131103516 10649.7529296875 69.94544982910156 11171.5234375 69.94960021972656 5189.56103515625 69.95442199707031 13366.8837890625 69.96678924560547 8383.873046875 69.9717788696289 10035.251953125 69.9800033569336 5675.28466796875 69.99073791503906 8795.05859375 69.99683380126953 7287.30419921875 70.00863647460938 5920.70556640625 70.02310180664062 4301.669921875 70.0250473022461 3438.1328125 70.03048706054688 5603.865234375 84.08039855957031 3785.429931640625 84.4854965209961 4338.34130859375 84.64613342285156 4120.095703125 85.29987335205078 4407.47119140625 85.31307220458984 9245.201171875 85.82171630859375 4624.64794921875 86.44135284423828 4053.360107421875 93.05382537841797 5835.2216796875 93.06246948242188 5192.388671875 93.07650756835938 12707.7470703125 93.08463287353516 7154.3623046875 93.09326171875 5379.2158203125 93.10188293457031 11639.1611328125 93.11163330078125 6947.07861328125 93.12196350097656 6700.60888671875 93.13026428222656 5851.22900390625 93.1357421875 9835.51171875 93.16325378417969 6981.6162109375 93.16695404052734 4796.90283203125 93.17415618896484 5119.80517578125 93.19331359863281 7639.3134765625 93.19949340820312 5228.17724609375 93.2196044921875 5890.041015625 93.22823333740234 5443.2119140625 93.24456787109375 4684.03515625 93.93040466308594 4159.94970703125 129.98446655273438 5239.03955078125 129.98886108398438 5248.08349609375 130.0013885498047 8143.00146484375 130.0153350830078 4815.60986328125 130.02947998046875 8316.58203125 130.04376220703125 6027.44091796875 130.06031799316406 6690.97119140625 130.08639526367188 4813.322265625 130.0956573486328 6550.7587890625 130.13670349121094 6520.35595703125 138.02220153808594 3761.30078125 155.2054443359375 3582.114013671875 155.3216094970703 4428.423828125 173.3804931640625 5316.763671875 174.30113220214844 3927.5546875 189.10403442382812 4862.21630859375 190.85020446777344 4280.54638671875 192.1124725341797 7940.625 192.14743041992188 4301.80615234375 194.168701171875 7764.28466796875 194.2025604248047 8569.041015625 194.24539184570312 9317.3095703125 194.28262329101562 9056.36328125 194.3408966064453 8845.2265625 194.3505401611328 8454.8134765625 194.40023803710938 5678.87548828125 194.42921447753906 8068.96630859375 194.50758361816406 5825.94482421875 194.5220489501953 3730.971435546875 194.57504272460938 4777.1298828125 199.3002166748047 8357.9296875 200.1400909423828 9569.666015625 206.38656616210938 6625.46337890625 214.0501251220703 4272.009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676610 PEPMASS=147.03009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676610 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676610 SCANS=335 54.57659149169922 8190.99853515625 54.579376220703125 10375.6328125 54.5857048034668 7366.59814453125 54.58854293823242 22899.47265625 54.59049606323242 20992.740234375 54.59425354003906 8395.21875 54.601871490478516 26182.21484375 54.605735778808594 26777.732421875 54.60960006713867 13008.462890625 54.612693786621094 10537.12890625 54.61457443237305 8310.830078125 54.61717987060547 18829.275390625 54.62043762207031 23693.32421875 54.62434768676758 16419.294921875 54.62835693359375 10470.42578125 54.632938385009766 14492.7509765625 54.63692092895508 11584.8837890625 54.641231536865234 7820.02734375 54.64439010620117 19653.25 54.6486930847168 5029.80322265625 54.65118408203125 13398.7666015625 54.655574798583984 15760.5205078125 54.66306686401367 12725.162109375 54.6667366027832 11721.21484375 54.67490005493164 12909.0458984375 54.6782341003418 11328.5791015625 54.68256759643555 4847.4140625 54.68655776977539 9041.953125 54.68961715698242 8462.443359375 54.70132827758789 7271.81591796875 57.83573913574219 4001.828857421875 67.00426483154297 3928.46923828125 70.10990142822266 9283.14453125 70.1137924194336 15110.9658203125 70.13095092773438 19478.9140625 70.1399917602539 11052.234375 70.14402770996094 7394.1259765625 70.15199279785156 11699.1611328125 70.15727996826172 8218.625 70.16360473632812 10701.7822265625 70.17440795898438 12173.6787109375 70.17960357666016 4983.7314453125 70.18428039550781 6987.91455078125 70.18677520751953 4531.693359375 70.19157409667969 11315.970703125 70.20160675048828 11622.208984375 70.20757293701172 5798.89892578125 70.21182250976562 3420.018310546875 70.21883392333984 9417.859375 70.22907257080078 4060.78857421875 70.23609924316406 7370.88134765625 70.96538543701172 4154.8544921875 75.51204681396484 3718.821533203125 76.40972137451172 3390.78564453125 76.9831314086914 3992.6181640625 78.91429138183594 3546.95068359375 85.27880096435547 5851.25732421875 85.29226684570312 12681.3583984375 85.30464172363281 7248.49560546875 88.32390594482422 3399.3857421875 93.3379135131836 6222.10205078125 93.34334564208984 5218.9794921875 93.36397552490234 16780.9375 93.38389587402344 10632.732421875 93.3904037475586 8343.294921875 93.39680480957031 6131.5400390625 93.40438842773438 5756.1640625 93.41275024414062 4378.072265625 93.42433166503906 5999.75537109375 93.4305191040039 5160.8388671875 93.44601440429688 3745.355224609375 93.45027923583984 5055.625 93.45573425292969 5838.607421875 93.4620132446289 5856.1630859375 93.48706817626953 7669.3994140625 93.51161193847656 4649.1279296875 93.53984069824219 3908.802978515625 99.2238998413086 3867.108154296875 100.78443145751953 3668.453125 101.20442199707031 3832.487060546875 102.75289154052734 3608.19482421875 102.94918060302734 15931.4248046875 103.03264617919922 4206.17822265625 129.01951599121094 350344.75 130.3899688720703 6556.693359375 130.3992462158203 9029.0556640625 130.42384338378906 8598.4755859375 130.4345703125 8838.88671875 130.44435119628906 6133.04736328125 130.45474243164062 5159.228515625 130.46725463867188 4979.67626953125 130.48902893066406 7695.18603515625 130.5064697265625 4573.4892578125 130.54940795898438 5736.45361328125 131.30722045898438 8787.7109375 134.94297790527344 3731.09814453125 138.16845703125 4549.5517578125 141.49783325195312 3771.8671875 142.23240661621094 3396.39306640625 153.93576049804688 4240.90185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676611 PEPMASS=147.029999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676611 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676611 SCANS=213 54.60062026977539 6533.50439453125 54.60414505004883 6398.65673828125 54.60988235473633 9012.51171875 54.612449645996094 17570.5703125 54.61769104003906 19285.830078125 54.623802185058594 28529.94921875 54.62922668457031 30423.5234375 54.633121490478516 17454.435546875 54.63560104370117 27360.671875 54.639461517333984 16716.6796875 54.64208984375 5204.10693359375 54.64480209350586 15430.08203125 54.650054931640625 15960.439453125 54.65251541137695 22735.8359375 54.65644836425781 4642.9306640625 54.664432525634766 14467.1318359375 54.67280578613281 15769.8505859375 54.67863464355469 11305.4765625 54.681827545166016 6315.84033203125 54.684696197509766 16000.9755859375 54.68768310546875 6199.6591796875 54.69040298461914 12580.0361328125 54.69633865356445 12997.8466796875 54.699432373046875 6408.8857421875 54.702247619628906 8768.9697265625 54.70841598510742 10963.1884765625 54.71978759765625 6378.189453125 54.7316780090332 4930.13330078125 69.10894775390625 3754.2802734375 70.14059448242188 5628.08154296875 70.14608001708984 6406.7158203125 70.15022277832031 8462.9189453125 70.15699005126953 13172.173828125 70.16513061523438 14939.8818359375 70.16986846923828 15933.078125 70.17428588867188 11817.404296875 70.17709350585938 8212.685546875 70.18763732910156 13632.103515625 70.1960220336914 9610.7236328125 70.19833374023438 10523.0498046875 70.21145629882812 5849.84423828125 70.21430206298828 3995.20068359375 70.2200698852539 5999.02734375 70.22834014892578 13224.357421875 70.24576568603516 10950.55078125 70.25439453125 4549.3583984375 70.26312255859375 4976.31298828125 70.29739379882812 4413.95703125 85.02969360351562 43491.96484375 85.27468872070312 5694.74755859375 85.28575897216797 10864.9765625 93.38673400878906 5193.6669921875 93.3979721069336 7397.95166015625 93.40348815917969 9514.625 93.41397094726562 12816.37890625 93.42840576171875 6174.8212890625 93.43318176269531 4779.5712890625 93.44418334960938 10295.6044921875 93.45525360107422 5798.96044921875 93.45985412597656 4546.2763671875 93.46772766113281 4892.46044921875 93.4825210571289 5594.29248046875 93.4947280883789 4046.199951171875 93.49870300292969 4905.32373046875 93.50645446777344 8017.5595703125 93.52123260498047 3992.919921875 93.52404022216797 4192.4677734375 93.53358459472656 5862.64404296875 93.56008911132812 4952.55859375 96.93327331542969 3347.12548828125 101.02455139160156 33687.109375 103.04019165039062 15082.232421875 112.66975402832031 3336.701171875 128.91587829589844 5424.3544921875 128.92039489746094 7542.6884765625 128.93785095214844 9485.880859375 128.94705200195312 7678.69384765625 128.95574951171875 11432.9169921875 128.9608154296875 9742.7568359375 128.9649200439453 10782.6298828125 128.9696502685547 10417.2021484375 128.9742889404297 11300.83984375 128.97821044921875 14270.3056640625 128.9836883544922 14063.5048828125 128.98690795898438 20642.046875 128.9956512451172 26004.890625 129.00047302246094 20045.01171875 129.0043182373047 12214.1416015625 129.01947021484375 3986258.0 129.03582763671875 23088.970703125 129.04005432128906 25283.23046875 129.0486602783203 21709.353515625 129.05422973632812 13641.123046875 129.05760192871094 15695.5869140625 129.06277465820312 11515.021484375 129.0666961669922 11821.26953125 129.07102966308594 12248.9794921875 129.0796356201172 14477.73828125 129.08815002441406 11166.48828125 129.09371948242188 6508.9287109375 129.10182189941406 8580.47265625 129.1151885986328 8343.1689453125 130.4602813720703 7423.978515625 130.46722412109375 6528.951171875 130.48475646972656 5461.470703125 130.50135803222656 8343.626953125 130.5095977783203 8190.9541015625 130.53501892089844 4527.76318359375 130.55751037597656 5801.3408203125 130.5714874267578 6239.2265625 131.2822265625 4888.43408203125 131.46286010742188 4577.845703125 150.28675842285156 4257.67041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676612 PEPMASS=147.029938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676612 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676612 SCANS=208 54.72303009033203 7250.3505859375 54.72632598876953 11848.41796875 54.731388092041016 9080.51171875 54.73499298095703 18094.859375 54.73805618286133 23097.0390625 54.743019104003906 14437.095703125 54.746456146240234 18507.05859375 54.74913024902344 20691.314453125 54.75129318237305 16607.8515625 54.75546646118164 12156.00390625 54.760868072509766 32407.455078125 54.767913818359375 19117.501953125 54.770355224609375 14625.4755859375 54.773128509521484 13778.0810546875 54.776519775390625 7301.140625 54.782222747802734 9251.955078125 54.78462600708008 12270.3427734375 54.79022216796875 12256.19140625 54.79390335083008 16934.658203125 54.799190521240234 5231.59130859375 54.80270004272461 9930.658203125 54.80664825439453 14730.8466796875 54.80997848510742 6879.49169921875 54.819297790527344 12503.7216796875 54.82155990600586 8122.27099609375 54.831241607666016 10078.9716796875 54.83351135253906 6912.6572265625 54.83864212036133 3924.396728515625 54.83946228027344 3714.714111328125 54.8431510925293 8150.0537109375 54.84528350830078 6599.39892578125 54.857208251953125 5842.83984375 58.1735954284668 3352.95849609375 62.001564025878906 4425.53515625 70.28489685058594 4556.580078125 70.28831481933594 4013.163818359375 70.2976303100586 6986.98681640625 70.30192565917969 11667.734375 70.30579376220703 14197.619140625 70.31417083740234 12100.6533203125 70.31949615478516 16702.171875 70.32880401611328 5825.65625 70.3310775756836 7808.48779296875 70.33534240722656 12513.8876953125 70.34117889404297 11407.283203125 70.34554290771484 11091.841796875 70.35368347167969 6470.43212890625 70.35631561279297 10865.5869140625 70.3614730834961 6057.115234375 70.36398315429688 4250.40625 70.36646270751953 4306.93212890625 70.36980438232422 6156.755859375 70.37493896484375 11165.685546875 70.3790054321289 8755.1025390625 70.38655090332031 10272.658203125 70.39714813232422 5171.69384765625 70.40367889404297 8016.1650390625 70.42109680175781 6767.283203125 70.4246597290039 3809.76708984375 70.4378662109375 3817.73193359375 75.42218780517578 3810.666015625 78.6314926147461 3137.33935546875 78.63407897949219 3446.55908203125 83.97589874267578 4107.0673828125 84.9718246459961 4410.337890625 85.03028869628906 10114.0849609375 85.28729248046875 10925.78125 85.29510498046875 4715.72509765625 85.64323425292969 3798.809326171875 91.00460052490234 3669.552734375 93.59370422363281 7100.14013671875 93.61407470703125 7956.34619140625 93.61915588378906 13205.830078125 93.63298034667969 7073.67822265625 93.64238739013672 9088.349609375 93.64813232421875 8957.9765625 93.65444946289062 4079.117919921875 93.67122650146484 12186.3505859375 93.69943237304688 10939.6611328125 93.71776580810547 6116.6279296875 93.7385025024414 7596.63427734375 93.74431610107422 7002.72509765625 93.77078247070312 6005.6884765625 95.25800323486328 4909.02734375 101.02455139160156 10434.9404296875 102.72626495361328 3919.969970703125 102.94841003417969 4041.14208984375 103.04029083251953 4978.44482421875 121.1769027709961 3538.0595703125 125.72579193115234 3797.68701171875 128.97792053222656 6125.78515625 128.9869384765625 6779.67919921875 128.99166870117188 6405.513671875 129.00051879882812 8347.7841796875 129.00439453125 11156.18359375 129.0194854736328 1647835.375 129.03607177734375 7689.59326171875 129.0450897216797 6468.28564453125 129.04869079589844 8484.982421875 129.05445861816406 5772.58642578125 129.05752563476562 6628.46875 129.06219482421875 4120.83837890625 130.703857421875 5141.52685546875 130.71099853515625 4210.27587890625 130.73553466796875 4960.0751953125 130.74716186523438 7435.330078125 130.75436401367188 9102.11328125 130.7742919921875 5601.072265625 130.78431701660156 7368.52783203125 130.81808471679688 4853.51904296875 130.83282470703125 10179.3955078125 130.879638671875 5941.2060546875 131.2713165283203 6252.92138671875 140.74325561523438 3502.736572265625 150.92955017089844 4317.75830078125 155.9445037841797 3646.4248046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676613 PEPMASS=147.029984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676613 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676613 SCANS=202 55.03139877319336 6506.79638671875 55.03427505493164 8349.947265625 55.03828811645508 9152.4130859375 55.04521560668945 21586.462890625 55.050289154052734 13889.6123046875 55.05366516113281 19513.3984375 55.056724548339844 31144.220703125 55.06067657470703 14163.9912109375 55.06329345703125 22467.484375 55.067020416259766 6516.05224609375 55.069793701171875 14714.583984375 55.072174072265625 11762.9521484375 55.07554626464844 17789.515625 55.080177307128906 22742.28125 55.08292770385742 12480.4404296875 55.088436126708984 13464.5439453125 55.093021392822266 9898.9404296875 55.10059356689453 13724.939453125 55.106876373291016 10578.6025390625 55.109649658203125 11292.0830078125 55.11308288574219 12141.4287109375 55.11568832397461 7957.02685546875 55.118656158447266 12968.529296875 55.1214485168457 10813.787109375 55.12565994262695 6041.56103515625 55.127742767333984 6676.52685546875 55.13054656982422 8587.5732421875 55.13341522216797 10346.2666015625 55.13959503173828 8307.3310546875 55.14243698120117 7899.7177734375 55.151527404785156 5905.0771484375 55.626346588134766 3681.5888671875 67.12098693847656 3456.573974609375 70.69141387939453 4836.3701171875 70.69728088378906 12998.88671875 70.70439147949219 8705.1435546875 70.70906066894531 7034.8046875 70.71371459960938 19719.40625 70.72071075439453 9184.0751953125 70.72317504882812 13177.8935546875 70.72842407226562 4608.72216796875 70.7315444946289 5390.51611328125 70.73661804199219 11912.564453125 70.74189758300781 12921.2158203125 70.74813842773438 15698.3837890625 70.7602310180664 9568.1689453125 70.76683044433594 6706.42138671875 70.77021026611328 5771.61572265625 70.77741241455078 10798.86328125 70.78700256347656 7480.31640625 70.79627227783203 7587.03369140625 70.7999267578125 6460.90380859375 70.80411529541016 7211.3291015625 70.8143310546875 6227.3779296875 70.81739044189453 4869.515625 70.83473205566406 5736.70654296875 77.63526916503906 4424.88818359375 78.39058685302734 3928.527099609375 85.02970123291016 35983.76953125 85.25755310058594 12880.6416015625 85.26496124267578 3535.295654296875 94.1109390258789 4099.00390625 94.11843872070312 4125.03271484375 94.12234497070312 5612.12109375 94.1315689086914 5322.5830078125 94.14010620117188 13571.208984375 94.1463623046875 11427.2216796875 94.16043090820312 6402.89599609375 94.16741180419922 8196.314453125 94.17613220214844 8988.95703125 94.18266296386719 6961.72998046875 94.19172668457031 8212.609375 94.21407318115234 7026.0595703125 94.22447967529297 4974.2255859375 94.23944091796875 7593.0185546875 94.26528930664062 5241.1552734375 94.29016876220703 4928.826171875 94.31974029541016 3839.90380859375 101.02464294433594 26428.4921875 103.04034423828125 14814.3046875 103.0835952758789 4849.91162109375 112.92106628417969 3834.54736328125 114.83264923095703 4188.6455078125 128.908203125 3741.9814453125 128.91163635253906 4233.91943359375 128.92022705078125 8137.9638671875 128.93507385253906 5175.65966796875 128.93807983398438 6559.77734375 128.94668579101562 9932.3193359375 128.9557342529297 9489.27734375 128.96075439453125 8533.5576171875 128.96502685546875 9381.2255859375 128.96942138671875 10549.3544921875 128.9786376953125 12280.6103515625 128.98236083984375 17535.412109375 128.991455078125 18423.3046875 128.99591064453125 19462.765625 129.0006103515625 19116.201171875 129.00430297851562 21036.9921875 129.0194549560547 3663015.25 129.03672790527344 17880.677734375 129.04000854492188 19909.77734375 129.04466247558594 17421.138671875 129.0491180419922 15676.72265625 129.05325317382812 15583.228515625 129.05784606933594 12818.0263671875 129.06629943847656 13146.986328125 129.07110595703125 10987.458984375 129.07640075683594 7796.76611328125 129.07986450195312 9158.1796875 129.0845489501953 7133.798828125 129.0889434814453 7004.935546875 129.09417724609375 5625.71337890625 129.09756469726562 6753.0927734375 129.10206604003906 6526.29736328125 129.1107940673828 5970.90380859375 129.11624145507812 3780.909912109375 129.12396240234375 6303.64697265625 131.20921325683594 3700.33544921875 131.2698516845703 4505.5419921875 131.28726196289062 4126.8857421875 131.47203063964844 3966.1435546875 131.48231506347656 8007.17333984375 131.50726318359375 6010.357421875 131.52432250976562 6817.5078125 131.5557098388672 6267.0478515625 131.57794189453125 4602.75732421875 131.6128692626953 5895.6865234375 131.6259307861328 3988.287841796875 138.1103057861328 5061.19677734375 155.27882385253906 3447.7470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676614 PEPMASS=295.066589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676614 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676614 SCANS=219 70.71461486816406 7827.81005859375 70.7193603515625 13704.20703125 70.72476196289062 12631.4482421875 70.73136901855469 12547.9892578125 70.73711395263672 12987.345703125 70.74183654785156 17987.396484375 70.74730682373047 14796.03125 70.75460815429688 5476.17626953125 70.76134490966797 6872.2470703125 70.7655258178711 13738.755859375 70.7716064453125 9919.0634765625 70.7864761352539 7219.71728515625 70.7890625 8313.783203125 70.79331970214844 5508.56201171875 70.79534149169922 5701.54736328125 70.80149841308594 8513.7197265625 70.8044204711914 8033.8720703125 70.81314086914062 4247.375 70.81904602050781 10098.6806640625 70.83596801757812 5652.05517578125 70.83841705322266 5417.3134765625 85.25182342529297 13672.5341796875 85.69690704345703 3996.259765625 94.14389038085938 5284.345703125 94.15164184570312 6994.61474609375 94.16212463378906 6971.3671875 94.17367553710938 9712.9736328125 94.17863464355469 14269.6845703125 94.18865966796875 7616.77001953125 94.19940185546875 4253.1748046875 94.20848083496094 7157.7294921875 94.21469116210938 4262.1689453125 94.22428131103516 4902.20068359375 94.2446060180664 5475.06396484375 94.25225067138672 6607.84765625 94.26121520996094 5814.84912109375 94.26873779296875 5693.12841796875 94.2962646484375 6356.0419921875 95.1063232421875 4232.15478515625 106.78128051757812 4808.36962890625 131.3211212158203 4576.61083984375 131.52313232421875 6558.17578125 131.53329467773438 7633.6533203125 131.57650756835938 8571.03515625 131.60826110839844 6308.439453125 131.6353759765625 5840.060546875 131.66806030273438 7233.42138671875 132.38250732421875 3397.8095703125 135.8088836669922 4430.552734375 138.09005737304688 4017.269287109375 139.09608459472656 4253.43408203125 141.48580932617188 5080.2587890625 145.66546630859375 3805.224609375 146.000244140625 4018.707763671875 147.0299835205078 20775.822265625 167.11585998535156 4087.603271484375 191.2352294921875 4107.39794921875 192.455078125 4138.587890625 196.4540557861328 9534.7109375 196.47535705566406 13606.625 196.49505615234375 4438.92578125 196.51080322265625 6610.25927734375 196.53265380859375 7227.24462890625 196.5499725341797 5854.62353515625 196.58787536621094 7741.04833984375 196.6348876953125 11738.9853515625 196.6595458984375 4314.7119140625 196.66819763183594 3450.97705078125 196.6865692138672 5446.86279296875 196.7149658203125 7291.6923828125 196.77264404296875 6147.5830078125 198.9945068359375 6733.154296875 199.79981994628906 8758.1064453125 204.25416564941406 3874.070556640625 205.54037475585938 5462.7265625 206.3146514892578 8613.5 214.41021728515625 5623.248046875 231.4690399169922 4907.52197265625 250.3566436767578 4335.4521484375 261.1214294433594 5528.12158203125 271.3612060546875 11071.51171875 277.9336242675781 3600.7587890625 277.94329833984375 3504.59912109375 283.8630676269531 17383.048828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676615 PEPMASS=317.048706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676615 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676615 SCANS=203 75.23844909667969 4149.1259765625 79.23786926269531 3668.45263671875 79.24128723144531 3217.942626953125 85.24199676513672 6483.67724609375 85.25511932373047 11984.142578125 85.26824951171875 4892.21044921875 88.44337463378906 5235.5498046875 94.1234359741211 4516.2607421875 94.13511657714844 8169.07666015625 94.14166259765625 9951.4091796875 94.14861297607422 8218.419921875 94.15682220458984 6856.68212890625 94.16261291503906 11886.2177734375 94.17521667480469 4903.904296875 94.19051361083984 7125.7685546875 94.1942367553711 7231.6552734375 94.20624542236328 5129.35009765625 94.22879028320312 9187.58984375 94.2403793334961 3533.197509765625 94.2548599243164 7533.81494140625 94.27364349365234 4529.775390625 94.28057861328125 5980.63232421875 95.32073974609375 3881.45654296875 101.025390625 6286.18408203125 105.12493896484375 3892.86767578125 123.23152160644531 4380.55029296875 129.01934814453125 112416.5546875 131.31495666503906 5775.95556640625 131.48397827148438 5535.36865234375 131.49781799316406 8583.1513671875 131.5161590576172 8479.11328125 131.54298400878906 11277.02734375 131.55812072753906 7258.49853515625 131.57801818847656 7581.189453125 131.60299682617188 5032.22412109375 131.6171875 6010.38818359375 131.7724609375 3752.924072265625 134.2527313232422 4481.55517578125 147.02992248535156 394040.65625 158.0111541748047 3724.990234375 161.1116943359375 3393.69091796875 169.01173400878906 28076.0859375 173.94676208496094 3436.724609375 191.0816650390625 12677.486328125 191.11199951171875 17381.244140625 191.14175415039062 9894.556640625 192.4237518310547 8007.51513671875 196.41415405273438 9228.099609375 196.45143127441406 6432.0771484375 196.4667205810547 6288.296875 196.48231506347656 4943.8798828125 196.49691772460938 11509.6103515625 196.56060791015625 8055.80859375 196.5878448486328 4251.57568359375 196.61083984375 7974.44580078125 196.64370727539062 6503.80322265625 196.66897583007812 5363.05810546875 196.69046020507812 5883.42578125 198.9980010986328 6028.67333984375 199.80104064941406 9900.2275390625 214.0841064453125 4112.3046875 226.50357055664062 3911.220947265625 250.40084838867188 4934.474609375 258.5318603515625 4649.55810546875 261.1331787109375 5668.63134765625 271.3492736816406 13366.5498046875 281.0286560058594 15250.2080078125 281.2818298339844 3893.707763671875 282.1927795410156 4917.720703125 282.2406005859375 3957.68408203125 283.8642272949219 16005.494140625 299.03814697265625 208583.671875 316.21734619140625 3729.356201171875 324.9509582519531 5055.0322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676616 PEPMASS=147.030014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676616 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676616 SCANS=201 55.08061981201172 3977.14013671875 55.082576751708984 5176.62744140625 55.08457565307617 7664.958984375 55.087059020996094 7240.77587890625 55.09221267700195 13800.34375 55.09541702270508 22281.64453125 55.09870147705078 17923.59375 55.10279083251953 18600.50390625 55.1046142578125 15898.095703125 55.10694122314453 24407.9921875 55.1092414855957 12228.7744140625 55.11443328857422 15128.1748046875 55.118289947509766 23938.98046875 55.1250114440918 8671.3544921875 55.128013610839844 17126.59375 55.13085174560547 19838.2578125 55.133056640625 9861.7041015625 55.13724136352539 7935.06103515625 55.13986587524414 12863.0751953125 55.14454650878906 19512.8984375 55.1488151550293 10106.4697265625 55.15176773071289 12789.873046875 55.15670394897461 19764.115234375 55.16022491455078 4565.94384765625 55.161376953125 5123.86474609375 55.16496658325195 11791.8955078125 55.168426513671875 9977.1552734375 55.173614501953125 9880.00390625 55.177066802978516 12642.9375 55.179931640625 5170.2490234375 55.18540573120117 8176.91259765625 55.18879318237305 11940.3818359375 55.197269439697266 6488.890625 55.200469970703125 9021.85546875 55.20928955078125 6372.9248046875 55.2130012512207 7848.40234375 55.224281311035156 3313.8701171875 55.22519302368164 3285.75537109375 56.93150329589844 3459.51904296875 61.27908706665039 3630.09326171875 66.07339477539062 4821.515625 70.7462387084961 5443.62451171875 70.76103973388672 8772.8310546875 70.76435089111328 11140.2333984375 70.77178192138672 8189.1474609375 70.77781677246094 16058.658203125 70.78085327148438 13898.802734375 70.7858657836914 8275.8037109375 70.7894287109375 10727.47265625 70.7950668334961 10052.9580078125 70.79934692382812 8976.64453125 70.80520629882812 7811.03564453125 70.80883026123047 6252.17333984375 70.81148529052734 6922.65087890625 70.8161392211914 10766.9912109375 70.82586669921875 10660.646484375 70.83297729492188 15352.8046875 70.84038543701172 5979.45703125 70.84992980957031 9241.9501953125 70.85397338867188 6323.69970703125 70.86276245117188 6337.16552734375 70.87135314941406 4498.94921875 70.87541198730469 6988.39892578125 70.8799057006836 4902.10986328125 70.8888168334961 4989.451171875 70.89257049560547 7018.3076171875 85.02977752685547 45823.1875 85.25336456298828 12464.6435546875 85.25965881347656 4996.53125 85.26611328125 4533.19384765625 85.63107299804688 4363.083984375 92.44282531738281 3903.577880859375 94.20211029052734 6447.96435546875 94.2083511352539 6173.470703125 94.2224349975586 7123.07763671875 94.22867584228516 10890.35546875 94.23548889160156 11528.1943359375 94.24444580078125 7395.58740234375 94.25279235839844 7677.69970703125 94.25947570800781 7192.52197265625 94.2827377319336 9625.19921875 94.29816436767578 7344.50439453125 94.30784606933594 5596.23779296875 94.31403350830078 10913.296875 94.33341217041016 5801.28125 94.34144592285156 9761.12109375 94.35606384277344 4302.0810546875 94.36820983886719 5223.16796875 94.3837661743164 5692.166015625 99.414306640625 4096.20703125 101.02457427978516 30261.39453125 103.040283203125 16877.34765625 120.61224365234375 4257.0888671875 128.88571166992188 3848.684814453125 128.89012145996094 5358.259765625 128.89376831054688 4780.85888671875 128.89822387695312 5855.95654296875 128.9114227294922 6447.41259765625 128.91673278808594 3951.003662109375 128.92063903808594 5343.349609375 128.9292449951172 7092.046875 128.9384765625 7360.98974609375 128.94273376464844 9016.5673828125 128.95126342773438 10716.9140625 128.95645141601562 7858.86474609375 128.9609832763672 8474.9296875 128.9650115966797 10588.8525390625 128.96934509277344 11824.69921875 128.97471618652344 10869.0986328125 128.97811889648438 14785.216796875 128.9832305908203 14136.58203125 128.98703002929688 18965.291015625 128.99163818359375 18877.390625 128.99652099609375 19163.73828125 129.00022888183594 24395.572265625 129.00454711914062 22722.81640625 129.01950073242188 3960574.25 129.03634643554688 19515.119140625 129.0409698486328 18283.240234375 129.04434204101562 22698.62890625 129.04920959472656 17098.423828125 129.05349731445312 16020.1005859375 129.05784606933594 14609.87890625 129.06234741210938 13190.2919921875 129.06671142578125 12108.6806640625 129.07154846191406 9502.2431640625 129.07601928710938 9545.419921875 129.07974243164062 12582.36328125 129.08514404296875 7027.76806640625 129.08961486816406 6766.90234375 129.09307861328125 9044.5009765625 129.09820556640625 6152.09375 129.1024169921875 6492.1865234375 129.10646057128906 7866.07958984375 129.1196746826172 6364.62353515625 129.12477111816406 5469.955078125 129.12876892089844 5634.5615234375 131.32763671875 7717.12841796875 131.59580993652344 6456.87646484375 131.6048583984375 10802.173828125 131.64016723632812 6925.19091796875 131.67510986328125 4585.732421875 131.68911743164062 7262.27587890625 131.7369842529297 7502.9375 138.1169891357422 4413.9970703125 149.14932250976562 3455.64453125 158.65780639648438 4423.68798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676617 PEPMASS=295.066986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676617 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676617 SCANS=206 70.7674331665039 13891.638671875 70.77173614501953 5807.89306640625 70.78396606445312 18271.623046875 70.79043579101562 5626.375 70.79773712158203 12254.1708984375 70.80188751220703 11203.0166015625 70.80746459960938 11072.4697265625 70.81124114990234 8105.45751953125 70.81700897216797 11967.8740234375 70.82179260253906 7390.57861328125 70.83407592773438 10132.802734375 70.84085083007812 7589.3466796875 70.84713745117188 11438.83203125 70.8523178100586 7073.72119140625 70.856689453125 8086.6845703125 70.86418151855469 9107.7373046875 70.88143157958984 7755.7705078125 77.39218139648438 3871.952392578125 85.24812316894531 7205.630859375 85.25439453125 12699.3505859375 94.20938110351562 7701.06640625 94.2328872680664 12052.833984375 94.2375717163086 13676.419921875 94.2542724609375 10488.8603515625 94.2608642578125 7822.5595703125 94.2703857421875 6124.9521484375 94.27359008789062 5000.81103515625 94.28387451171875 5441.72265625 94.2909927368164 9545.2421875 94.30524444580078 4023.122314453125 94.31044006347656 4774.66357421875 94.32177734375 5448.125 94.33021545410156 8219.5478515625 94.34903717041016 6601.69384765625 94.3570327758789 4623.86279296875 101.31908416748047 4416.5390625 105.37317657470703 3880.679931640625 129.01922607421875 7227.73193359375 131.6115264892578 6567.05078125 131.63265991210938 5277.38330078125 131.65451049804688 10441.0341796875 131.685791015625 5748.42822265625 131.70155334472656 7377.7744140625 131.71566772460938 3780.554443359375 131.73126220703125 4313.54833984375 131.75343322753906 5012.48095703125 147.03001403808594 78957.4765625 164.7751007080078 3507.816650390625 173.67498779296875 4970.9384765625 191.085205078125 12964.73046875 191.10536193847656 15730.201171875 191.12176513671875 14442.2490234375 191.13107299804688 13783.681640625 191.14898681640625 6400.2177734375 192.4351806640625 7973.626953125 196.58627319335938 6923.48388671875 196.60267639160156 6767.57861328125 196.64199829101562 8736.0791015625 196.66346740722656 14643.705078125 196.68663024902344 4407.734375 196.71864318847656 7182.1005859375 196.76235961914062 8872.8603515625 196.80030822753906 5031.091796875 196.84107971191406 8566.701171875 198.9818878173828 7975.0927734375 199.79151916503906 8939.7783203125 206.33216857910156 5406.5341796875 237.98831176757812 4144.279296875 261.1338806152344 7028.25927734375 271.3636474609375 12075.779296875 280.2860107421875 4108.13037109375 281.0531311035156 6089.109375 281.45111083984375 4505.677734375 283.8632507324219 11406.404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676618 PEPMASS=317.049011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676618 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676618 SCANS=203 85.25355529785156 16320.392578125 85.78746032714844 3771.9853515625 94.21048736572266 6787.734375 94.2372055053711 9583.1318359375 94.25230407714844 5704.513671875 94.25885772705078 9588.408203125 94.26634216308594 5383.37353515625 94.27851867675781 11482.0390625 94.28604888916016 6953.2421875 94.29185485839844 6115.23388671875 94.29987335205078 5481.517578125 94.31866455078125 6728.36669921875 94.32582092285156 10029.0556640625 94.33252716064453 3734.688720703125 94.34564971923828 6190.0751953125 94.35099029541016 6111.0 94.35780334472656 5415.33740234375 94.37769317626953 6816.99658203125 94.43170166015625 4415.39404296875 102.74706268310547 4349.5302734375 120.67636108398438 3782.5693359375 129.01942443847656 165184.796875 131.33006286621094 5594.53515625 131.61924743652344 7271.41064453125 131.6321258544922 4386.42919921875 131.64483642578125 7185.93896484375 131.66639709472656 7986.21337890625 131.6781005859375 7116.83349609375 131.68756103515625 6340.3876953125 131.70999145507812 8981.5888671875 131.75331115722656 5915.04638671875 147.02996826171875 553589.25 162.68374633789062 3745.427978515625 167.13070678710938 5992.9345703125 169.0117950439453 28093.31640625 192.44459533691406 6838.671875 196.57528686523438 4513.78466796875 196.59751892089844 7343.32568359375 196.6164093017578 7702.79345703125 196.6444549560547 6105.48486328125 196.65773010253906 5854.01123046875 196.6756591796875 8349.916015625 196.69970703125 10963.041015625 196.7601776123047 11538.060546875 196.8152618408203 5397.00048828125 196.84304809570312 9044.544921875 196.92312622070312 4898.65576171875 198.9814910888672 9458.568359375 199.79017639160156 10361.9130859375 206.33212280273438 9916.1220703125 213.67715454101562 4196.2197265625 230.76092529296875 4160.39208984375 257.3511962890625 4112.4375 261.1380920410156 7522.982421875 271.3784484863281 9969.6005859375 273.61322021484375 4466.92919921875 274.2320861816406 3984.718505859375 279.365966796875 4271.59375 279.8249816894531 4990.583984375 280.6457214355469 5022.2568359375 281.0281066894531 25640.40625 282.5062255859375 4178.30712890625 283.7793273925781 4185.3017578125 283.86395263671875 11784.3369140625 286.6019287109375 4220.109375 299.0382385253906 280777.625 304.7591552734375 4247.7734375 324.9642333984375 4574.73388671875 325.0850524902344 4863.07763671875 325.2821044921875 5326.1357421875 328.73663330078125 4867.65673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676619 PEPMASS=147.029999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676619 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676619 SCANS=231 55.026397705078125 6929.1162109375 55.02936553955078 5693.71728515625 55.0325813293457 6079.93505859375 55.035057067871094 7020.0498046875 55.03810501098633 11610.251953125 55.04128646850586 13156.701171875 55.045013427734375 17428.51953125 55.049625396728516 16937.384765625 55.051517486572266 15569.6171875 55.055171966552734 21660.37109375 55.057315826416016 26588.03125 55.059722900390625 14365.4990234375 55.063350677490234 18218.748046875 55.06673812866211 26380.642578125 55.072364807128906 14935.111328125 55.07579803466797 11876.77734375 55.080223083496094 22237.11328125 55.08280563354492 18231.244140625 55.08748245239258 10496.12890625 55.09041213989258 9603.236328125 55.093223571777344 11968.77734375 55.099159240722656 13205.5986328125 55.101863861083984 9708.2490234375 55.106502532958984 8936.2314453125 55.110538482666016 12842.125 55.1129264831543 5692.22216796875 55.11588668823242 10332.751953125 55.118492126464844 12319.9716796875 55.122257232666016 8946.283203125 55.12537384033203 7823.4306640625 55.128055572509766 8325.607421875 55.12987518310547 7793.69580078125 55.133697509765625 7695.150390625 55.139766693115234 7421.88916015625 55.14197540283203 4761.4501953125 55.145347595214844 4755.31640625 55.151668548583984 5009.1826171875 55.1538200378418 4207.14794921875 55.15774154663086 4855.220703125 59.86259841918945 3473.690185546875 62.76404571533203 3883.611328125 70.69107818603516 6612.13818359375 70.69650268554688 9040.6845703125 70.70742797851562 12114.40234375 70.7147216796875 20479.833984375 70.72325897216797 13762.1455078125 70.7282485961914 11549.490234375 70.73223876953125 7366.55126953125 70.73748779296875 8467.0634765625 70.74845123291016 14421.28515625 70.75474548339844 7089.74365234375 70.75880432128906 5168.46484375 70.76254272460938 6729.861328125 70.76773071289062 5704.095703125 70.77896118164062 9902.232421875 70.78634643554688 5908.341796875 70.79562377929688 8977.0244140625 70.80049133300781 6499.89501953125 70.80372619628906 6272.20703125 70.81340789794922 6771.986328125 70.83085632324219 4710.23095703125 80.59605407714844 3706.173095703125 85.02969360351562 41249.6953125 85.20943450927734 3544.0498046875 85.23758697509766 12749.8798828125 85.24475860595703 3199.495361328125 85.56459045410156 4908.78173828125 85.9830322265625 4155.390625 88.433837890625 5393.68408203125 88.44184875488281 4233.16259765625 92.4535903930664 4121.2060546875 94.11137390136719 3831.84765625 94.13030242919922 4956.0615234375 94.139892578125 12021.6826171875 94.14804077148438 4595.35546875 94.15387725830078 10076.0869140625 94.1606216430664 6743.66162109375 94.16680908203125 7317.078125 94.18026733398438 7430.2119140625 94.1895523071289 7210.85302734375 94.2015151977539 6198.04296875 94.21273803710938 5030.20068359375 94.22764587402344 4779.37890625 94.23883056640625 9561.6259765625 94.2638168334961 5593.9306640625 94.29225158691406 5193.69921875 99.92244720458984 4180.75634765625 101.02467346191406 21133.11328125 103.04022979736328 14893.7099609375 106.54935455322266 3625.860595703125 109.25019073486328 3774.596435546875 119.61540222167969 4286.716796875 128.50537109375 4525.72119140625 128.89810180664062 5277.4072265625 128.92922973632812 7262.494140625 128.9347686767578 5718.56787109375 128.93820190429688 6472.0 128.94256591796875 8007.81201171875 128.9510498046875 10431.01953125 128.9561309814453 8620.001953125 128.96458435058594 12830.6923828125 128.9735870361328 13184.9638671875 128.98240661621094 18445.958984375 128.99159240722656 18757.4765625 128.99594116210938 20376.33984375 129.00030517578125 21803.62890625 129.0043487548828 18574.384765625 129.0194549560547 3796944.5 129.0361328125 19772.74609375 129.0404052734375 19234.783203125 129.04452514648438 19144.361328125 129.05294799804688 20970.49609375 129.05850219726562 11875.67578125 129.0621795654297 13112.51171875 129.06674194335938 11419.6044921875 129.07150268554688 8813.5009765625 129.07582092285156 8508.8740234375 129.0799560546875 9379.4794921875 129.08448791503906 8084.796875 129.08900451660156 7370.94384765625 129.09329223632812 7614.74169921875 129.0978240966797 6512.11572265625 129.10621643066406 7060.0048828125 129.11212158203125 4732.33642578125 129.11524963378906 5309.5341796875 129.12002563476562 4976.79052734375 129.1463623046875 6702.61181640625 131.26686096191406 5196.4765625 131.4718017578125 7302.34423828125 131.48220825195312 7237.3505859375 131.52349853515625 8331.2900390625 131.53150939941406 8207.4296875 131.53871154785156 6326.80322265625 131.55633544921875 5695.41162109375 131.57579040527344 6781.328125 131.59384155273438 7209.9755859375 131.6221466064453 4858.494140625 131.63717651367188 5032.78564453125 137.2382354736328 3774.506591796875 153.67127990722656 4119.123046875 157.69659423828125 3973.677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676620 PEPMASS=295.06665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676620 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676620 SCANS=219 70.66947937011719 6592.931640625 70.67411041259766 6825.69921875 70.67994689941406 6858.1796875 70.68639373779297 8974.1328125 70.69127655029297 12955.0849609375 70.69613647460938 10376.4013671875 70.70081329345703 6458.2392578125 70.70275115966797 6149.3193359375 70.70877075195312 16675.6015625 70.71337890625 11146.1474609375 70.72212219238281 8371.490234375 70.72502136230469 7642.6953125 70.72996520996094 10368.0234375 70.73467254638672 10428.705078125 70.74199676513672 7256.5625 70.74848937988281 10108.1259765625 70.7680892944336 7522.97998046875 70.7730712890625 7758.41650390625 70.78106689453125 3773.75537109375 70.78532409667969 7479.1884765625 70.79033660888672 8307.5830078125 70.80304718017578 8024.74755859375 70.83710479736328 4657.17578125 74.29512023925781 3220.325927734375 78.6796875 4589.61767578125 85.2328872680664 5462.67431640625 85.24052429199219 10694.0458984375 85.2537841796875 3383.9951171875 85.25596618652344 3579.771728515625 85.56690216064453 3989.053955078125 85.58031463623047 3565.1005859375 86.59007263183594 3989.49267578125 88.64212799072266 3731.656005859375 94.10760498046875 7562.85498046875 94.11448669433594 4765.79931640625 94.12163543701172 11291.791015625 94.13481140136719 10309.97265625 94.14701080322266 3942.880126953125 94.15543365478516 7674.08251953125 94.16287994384766 7672.4658203125 94.1664047241211 8407.2724609375 94.17484283447266 6579.27734375 94.19206237792969 3557.53759765625 94.20012664794922 5842.79150390625 94.20661926269531 3765.525146484375 94.22660064697266 10026.4404296875 94.25364685058594 7173.2373046875 94.27900695800781 4397.8564453125 119.6133804321289 4582.41259765625 122.79707336425781 3342.3515625 131.41659545898438 4470.6220703125 131.4345703125 6509.14892578125 131.44602966308594 4995.478515625 131.4589385986328 4959.62890625 131.4695281982422 5192.60595703125 131.47801208496094 9508.564453125 131.48912048339844 5329.02685546875 131.5046844482422 9890.59765625 131.51681518554688 6057.06640625 131.53762817382812 7391.57080078125 131.56561279296875 5041.32568359375 131.6136474609375 4873.95654296875 131.6211395263672 4151.56396484375 147.0302276611328 23998.6875 159.531494140625 3838.83251953125 167.02000427246094 3709.26708984375 167.11444091796875 4170.03466796875 192.4209747314453 7337.625 196.35455322265625 8345.3935546875 196.3936767578125 7432.73193359375 196.407470703125 4775.5693359375 196.4256134033203 6594.6318359375 196.43685913085938 9646.0478515625 196.48741149902344 4399.220703125 196.5065155029297 9699.599609375 196.53271484375 8569.92578125 196.55258178710938 6499.77001953125 196.58401489257812 6378.24169921875 196.63299560546875 8003.6689453125 196.6653289794922 4664.47021484375 197.8386688232422 4435.88671875 198.97476196289062 5868.9921875 199.07257080078125 4432.56494140625 199.7849884033203 6805.49462890625 204.62522888183594 4228.99072265625 206.3150177001953 4010.57470703125 261.1151123046875 7643.59033203125 271.3429260253906 11104.87890625 271.43011474609375 3820.6328125 273.6117858886719 4620.55322265625 278.0294189453125 4022.28173828125 278.8092041015625 4809.00390625 280.9389953613281 4293.05078125 281.10186767578125 5442.7958984375 282.0212097167969 3987.582763671875 283.8631286621094 9481.517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676621 PEPMASS=317.049377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_DL_Alfa_hydroxyglutaric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DL_Alfa_hydroxyglutaric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) INCHIAUX=HWXBTNAVRSUOJR-UHFFFAOYSA-N PUBMED=43.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676621 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676621 SCANS=210 80.49544525146484 4028.544677734375 85.24518585205078 13755.9853515625 85.55203247070312 4469.3232421875 85.59696197509766 4110.080078125 88.43161010742188 4329.78515625 94.10562896728516 4302.3076171875 94.11654663085938 5877.5771484375 94.125244140625 10956.763671875 94.13300323486328 7539.28955078125 94.1392822265625 12811.3994140625 94.16571044921875 6939.02197265625 94.17234802246094 4987.88037109375 94.18059539794922 11293.0390625 94.19178771972656 6759.03955078125 94.20694732666016 4676.14111328125 94.22499084472656 8347.7607421875 94.23033905029297 7781.83203125 94.2511215209961 5495.884765625 94.25732421875 6602.59033203125 94.27849578857422 4243.53173828125 96.79750061035156 4467.16650390625 101.02440643310547 8271.9814453125 129.0194854736328 173925.265625 131.45350646972656 4394.14501953125 131.4641571044922 11722.8935546875 131.49440002441406 6790.56103515625 131.5110626220703 7273.4521484375 131.5221405029297 4544.7421875 131.52581787109375 4932.3271484375 131.54640197753906 5672.58984375 131.5723419189453 7469.9482421875 131.61712646484375 7145.21875 131.6611785888672 5053.76416015625 147.02996826171875 611275.125 169.0115509033203 32919.48046875 191.06922912597656 4650.7451171875 191.08958435058594 10549.1162109375 191.10794067382812 15428.5263671875 191.13272094726562 11162.583984375 192.42471313476562 5754.3232421875 194.8778839111328 3982.8759765625 196.340087890625 4996.83642578125 196.3633575439453 10649.8154296875 196.4483184814453 12794.421875 196.47914123535156 4673.17724609375 196.4950714111328 6828.78271484375 196.50921630859375 5767.14697265625 196.54241943359375 8031.16796875 196.58926391601562 4696.50634765625 198.970947265625 5691.7421875 199.7856903076172 10471.119140625 206.27676391601562 4574.8115234375 206.31919860839844 4986.0859375 206.49903869628906 3860.201171875 214.3740997314453 4437.83544921875 220.22203063964844 4392.55908203125 227.69500732421875 4033.212890625 237.62713623046875 4008.269287109375 240.5026092529297 4631.59765625 245.56092834472656 4287.6630859375 261.1199951171875 9168.0908203125 271.35052490234375 7493.93994140625 273.6128234863281 6082.96728515625 278.7512512207031 4249.57958984375 281.02752685546875 23961.869140625 281.27496337890625 4815.54541015625 281.3509216308594 5012.5478515625 283.8617248535156 13224.9921875 288.0109558105469 4381.6298828125 289.8499450683594 3850.1064453125 299.0381774902344 309275.3125 324.57940673828125 5375.43603515625 324.72637939453125 6844.15478515625 324.92626953125 6405.568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676622 PEPMASS=170.082977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676622 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676622 SCANS=323 52.04148864746094 4250.673828125 52.04692840576172 3747.148681640625 52.04883575439453 3059.760498046875 52.28411102294922 6857.77880859375 52.28688430786133 9250.12890625 52.28941345214844 10587.03125 52.291561126708984 8195.30078125 52.2932014465332 6037.80029296875 52.295291900634766 19109.42578125 52.29796600341797 22513.66015625 52.30205154418945 23554.498046875 52.305973052978516 29577.162109375 52.30937194824219 30672.791015625 52.31255340576172 25293.607421875 52.31435775756836 18283.802734375 52.316463470458984 24912.001953125 52.320167541503906 22202.947265625 52.322200775146484 23891.3359375 52.32435607910156 21876.287109375 52.32752227783203 10380.3203125 52.330413818359375 27148.271484375 52.336490631103516 16173.6806640625 52.33951950073242 24634.875 52.343238830566406 25500.990234375 52.3480110168457 12752.0380859375 52.350830078125 10294.361328125 52.354949951171875 21088.193359375 52.35910415649414 14308.8544921875 52.36166000366211 13014.3388671875 52.36841583251953 19065.357421875 52.37260055541992 10887.1396484375 52.37558364868164 6396.44384765625 52.37946701049805 21846.947265625 52.383182525634766 9741.568359375 52.38663864135742 8535.4521484375 52.39039611816406 17120.890625 52.39379119873047 5398.09228515625 52.395362854003906 4322.21142578125 52.401641845703125 15232.7568359375 52.40464782714844 5484.60693359375 52.40835952758789 4811.95849609375 52.412757873535156 8946.8310546875 52.41584777832031 5083.15966796875 52.42367935180664 7034.541015625 52.43431854248047 5461.0478515625 59.13496398925781 3641.9638671875 66.47409057617188 3500.71435546875 67.16332244873047 6190.80224609375 67.16751098632812 10912.1103515625 67.17153930664062 10900.193359375 67.1743392944336 9573.775390625 67.17913818359375 10159.5078125 67.18389892578125 20350.0390625 67.18775939941406 13941.9697265625 67.19182586669922 19971.03125 67.19654846191406 5799.36328125 67.2001953125 14284.5234375 67.20685577392578 19999.599609375 67.2103042602539 6847.31591796875 67.21475219726562 11701.8076171875 67.22017669677734 12391.708984375 67.22502136230469 4313.861328125 67.22834777832031 18641.77734375 67.23236846923828 11604.69921875 67.24002075195312 11955.19921875 67.24749755859375 6601.12646484375 67.250732421875 8001.7705078125 67.25662231445312 11171.1552734375 67.26187896728516 6154.91650390625 67.2678451538086 4062.249755859375 67.27117156982422 8863.75 67.27751922607422 5766.52001953125 67.28108215332031 6552.98779296875 67.28620147705078 6551.671875 67.2931900024414 4845.90625 67.300048828125 6835.787109375 67.302490234375 7005.6171875 67.31903076171875 6853.3173828125 67.33502197265625 5619.921875 71.79923248291016 3817.658203125 74.36788177490234 3809.241943359375 75.84135437011719 3130.792236328125 78.98432922363281 4580.27197265625 84.04581451416016 9212.443359375 85.47681427001953 4458.13720703125 85.48184967041016 14807.5576171875 85.49738311767578 4103.763671875 88.89466857910156 5433.8564453125 89.42493438720703 6266.330078125 89.42898559570312 5032.58154296875 89.43790435791016 8197.6328125 89.44403839111328 11562.7099609375 89.45001220703125 11809.326171875 89.45781707763672 12535.5615234375 89.46217346191406 8191.70751953125 89.4681167602539 10145.4072265625 89.47415161132812 10203.6728515625 89.47871398925781 6384.38330078125 89.49455261230469 6410.1064453125 89.50648498535156 14806.951171875 89.51594543457031 5618.9296875 89.52434539794922 12446.2294921875 89.5302734375 4006.412109375 89.5427017211914 4073.752197265625 89.55050659179688 12150.9384765625 89.5751953125 10201.634765625 89.5823974609375 5895.6796875 89.59983825683594 8523.9892578125 89.62484741210938 7360.2197265625 93.46298217773438 3831.758544921875 96.16283416748047 4305.70458984375 99.55082702636719 3986.283935546875 113.14449310302734 3701.81640625 113.22471618652344 3973.233642578125 124.91261291503906 9426.947265625 124.92201232910156 9259.783203125 124.9351577758789 8288.015625 124.95332336425781 12362.2978515625 124.98239135742188 5226.4921875 124.99462890625 7958.69384765625 125.00289154052734 7583.01708984375 125.01457214355469 8175.59619140625 125.03938293457031 5501.95556640625 125.0478286743164 7822.21240234375 125.08238220214844 5942.9052734375 125.08821105957031 7492.36279296875 125.10018920898438 4214.4521484375 125.12993621826172 7397.828125 129.711669921875 3968.84375 131.3822021484375 4481.013671875 131.681640625 3552.687255859375 151.6447296142578 3467.421875 155.52743530273438 4154.28369140625 164.0845184326172 4766.70751953125 171.9467315673828 3492.32568359375 181.69725036621094 3594.143798828125 186.58387756347656 6744.8857421875 186.60177612304688 8838.3916015625 186.6195526123047 11155.373046875 186.65695190429688 13044.3759765625 186.69845581054688 10234.9453125 186.7523193359375 10120.224609375 186.80218505859375 8999.818359375 186.8233184814453 7153.79736328125 186.8357391357422 3364.332275390625 186.8751678466797 8325.791015625 186.9525146484375 6625.14501953125 192.52447509765625 8124.9052734375 200.01231384277344 7097.27734375 200.92811584472656 7540.64453125 208.19613647460938 5247.3125 210.04747009277344 3822.966796875 210.5237274169922 5395.97021484375 214.50982666015625 4311.18017578125 225.754638671875 4332.8857421875 241.78427124023438 3969.023681640625 263.4975891113281 7570.29052734375 263.5279846191406 4426.0517578125 271.489501953125 11851.3408203125 283.86419677734375 27090.0078125 308.6090393066406 7186.8935546875 308.74530029296875 4570.29931640625 341.9281311035156 28484.962890625 344.1607971191406 8955.57421875 354.5939636230469 13891.26171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676623 PEPMASS=170.080917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676623 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676623 SCANS=219 52.03689956665039 3458.427001953125 52.30556869506836 7117.39013671875 52.307376861572266 5597.81494140625 52.31022262573242 8566.765625 52.31377410888672 7981.49658203125 52.316898345947266 21880.16015625 52.31848907470703 20805.876953125 52.320533752441406 19115.583984375 52.32302474975586 11545.255859375 52.32517623901367 13408.98046875 52.328025817871094 39136.76953125 52.33131408691406 27790.29296875 52.33380889892578 18598.279296875 52.33628845214844 15857.2333984375 52.339012145996094 21383.5625 52.342254638671875 26596.708984375 52.345672607421875 25276.720703125 52.35017776489258 30717.912109375 52.35292053222656 28188.076171875 52.35675811767578 12598.181640625 52.35779571533203 13847.90625 52.3624153137207 24946.96875 52.36708068847656 29022.869140625 52.37153625488281 6980.34765625 52.37393569946289 9258.14453125 52.37815856933594 23957.791015625 52.382781982421875 12041.7646484375 52.38432693481445 12588.1533203125 52.3874626159668 13414.115234375 52.3896598815918 9483.96484375 52.39136505126953 9523.1162109375 52.394142150878906 12028.154296875 52.3953742980957 13627.888671875 52.39826202392578 19116.26171875 52.40240478515625 13589.0634765625 52.4062614440918 13272.9716796875 52.4095344543457 15285.98046875 52.41316604614258 9488.984375 52.41654586791992 9132.4892578125 52.41720962524414 9474.1171875 52.420387268066406 12874.748046875 52.42362976074219 6998.1572265625 52.4247932434082 6799.06884765625 52.427955627441406 6925.27490234375 52.43157196044922 6518.0078125 52.43549346923828 4337.19921875 52.437950134277344 4910.515625 52.439491271972656 4808.79736328125 52.44249725341797 6921.3203125 52.44963455200195 3754.6865234375 58.34971618652344 4618.3466796875 67.18135070800781 4327.8173828125 67.19117736816406 8183.66943359375 67.1952133178711 9425.2939453125 67.1971664428711 9638.78515625 67.20702362060547 13012.9677734375 67.21125030517578 19446.78125 67.21478271484375 11699.513671875 67.2197265625 12881.2177734375 67.22407531738281 8052.5166015625 67.22900390625 17093.208984375 67.23599243164062 15350.4775390625 67.24005889892578 17889.462890625 67.24348449707031 12754.2744140625 67.24712371826172 3480.27685546875 67.25105285644531 7128.07177734375 67.25414276123047 6756.7490234375 67.25772094726562 14852.908203125 67.2635498046875 16913.6171875 67.2681884765625 5685.94921875 67.2731704711914 6597.84326171875 67.28186798095703 8070.15771484375 67.28645324707031 6684.19580078125 67.29011535644531 13609.1494140625 67.29792022705078 6821.57568359375 67.30111694335938 5487.44580078125 67.30609130859375 13948.7177734375 67.31626892089844 7552.345703125 67.32192993164062 9589.9013671875 67.32574462890625 4799.97216796875 67.33087158203125 4728.61376953125 67.33824920654297 4636.32421875 67.34827423095703 4056.359130859375 67.35447692871094 6345.10205078125 68.30783081054688 4163.72216796875 70.96612548828125 7591.54248046875 72.59222412109375 4553.03369140625 73.22728729248047 4390.630859375 76.43541717529297 4106.072265625 78.69042205810547 3253.804443359375 80.84903717041016 3889.447509765625 81.2275161743164 4152.4111328125 82.26333618164062 3892.54833984375 84.04566955566406 10663.6357421875 85.47593688964844 7030.6962890625 85.48282623291016 12333.62109375 85.49665069580078 4737.017578125 88.89000701904297 4701.29736328125 89.4559097290039 4417.48828125 89.4739990234375 9917.6298828125 89.48013305664062 14980.005859375 89.4876480102539 11280.037109375 89.4916000366211 3560.57421875 89.49744415283203 6244.173828125 89.5040054321289 11243.9287109375 89.51386260986328 11794.2880859375 89.5192642211914 5063.71875 89.52351379394531 9435.6357421875 89.53556823730469 11107.087890625 89.54488372802734 10475.1591796875 89.5523681640625 8942.3173828125 89.56031036376953 7153.212890625 89.5830307006836 4744.8310546875 89.58918762207031 8747.8173828125 89.59599304199219 6348.458984375 89.61499786376953 8047.4423828125 89.6205825805664 7715.533203125 89.63914489746094 7952.25830078125 89.645263671875 4882.88916015625 89.66419982910156 5723.57470703125 92.10673522949219 3994.800048828125 119.00093078613281 4253.25048828125 124.96299743652344 10228.1318359375 124.97173309326172 9806.814453125 124.98711395263672 5437.7841796875 125.0044937133789 12523.150390625 125.03520965576172 5476.28271484375 125.0531005859375 11783.251953125 125.06866455078125 5899.05078125 125.10322570800781 9970.986328125 125.14457702636719 9112.802734375 125.18560791015625 5276.30078125 128.07290649414062 6675.76904296875 155.32852172851562 4344.24853515625 163.6628875732422 4074.208740234375 164.1954803466797 4348.98193359375 167.24317932128906 3615.888427734375 168.94903564453125 4065.363525390625 172.93820190429688 3898.097412109375 176.84950256347656 3993.94677734375 182.12191772460938 4735.1279296875 186.66287231445312 6900.3076171875 186.67996215820312 6567.3916015625 186.70140075683594 7247.92919921875 186.71778869628906 10198.08203125 186.73501586914062 12293.57421875 186.75051879882812 7643.9345703125 186.77682495117188 9523.048828125 186.80479431152344 10330.16015625 186.83839416503906 8932.955078125 186.88320922851562 6975.56982421875 186.9031219482422 12284.4169921875 186.95863342285156 6101.23486328125 186.97569274902344 7992.4150390625 187.04995727539062 4802.23828125 188.65232849121094 4179.80517578125 192.5614776611328 6529.15625 200.91664123535156 7242.16796875 222.6006317138672 4197.126953125 222.88670349121094 4213.4375 225.59178161621094 3599.874267578125 236.3871612548828 4846.08740234375 263.485595703125 7783.85302734375 271.5389709472656 12099.578125 273.6077575683594 4866.17724609375 283.86376953125 25755.193359375 284.3594055175781 3667.952880859375 300.00244140625 5653.7587890625 301.2584533691406 4470.74609375 308.5774230957031 5378.5087890625 308.65228271484375 6183.00830078125 308.7379455566406 8831.322265625 308.8749084472656 4763.58984375 308.9619140625 4787.9716796875 341.878173828125 6563.85302734375 341.9315490722656 26799.705078125 341.9719543457031 4278.76025390625 344.1436767578125 8748.6728515625 349.9485778808594 5228.0625 354.6636962890625 12984.015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676624 PEPMASS=170.081833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676624 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676624 SCANS=1071 50.12704086303711 3188.9365234375 51.081485748291016 3396.237060546875 52.37317657470703 5116.970703125 52.37625503540039 7833.0673828125 52.378211975097656 4699.73876953125 52.38393783569336 11062.44140625 52.38698959350586 14510.705078125 52.38926315307617 15680.396484375 52.39163589477539 8202.0625 52.39451217651367 17747.1875 52.396705627441406 23648.484375 52.39892578125 27808.177734375 52.403907775878906 7956.16455078125 52.40614700317383 29205.234375 52.409976959228516 39973.1015625 52.41245651245117 8461.205078125 52.41514587402344 10558.7216796875 52.417884826660156 24481.775390625 52.421661376953125 39263.1796875 52.427677154541016 32199.669921875 52.4302864074707 20502.01953125 52.43312072753906 19310.021484375 52.434967041015625 13648.123046875 52.43922424316406 14386.0966796875 52.4442024230957 21546.1171875 52.450191497802734 11903.65625 52.45273208618164 17458.458984375 52.45572280883789 14597.9599609375 52.46062088012695 13722.587890625 52.46349334716797 20785.8046875 52.46713638305664 14135.48046875 52.47164535522461 18241.078125 52.47455596923828 17899.40625 52.4792366027832 14284.7666015625 52.48244857788086 13213.6337890625 52.485626220703125 14459.6455078125 52.49030685424805 9871.13671875 52.49363708496094 9067.3212890625 52.49665451049805 10941.568359375 52.49991226196289 7308.51806640625 52.504615783691406 8588.162109375 52.507545471191406 5808.4912109375 52.51094436645508 4777.4130859375 52.515907287597656 5664.13525390625 52.51873016357422 7888.71142578125 52.530147552490234 3354.89697265625 53.08904266357422 4136.57666015625 53.756011962890625 3425.059326171875 54.667659759521484 3856.003173828125 54.73489761352539 3749.410888671875 55.69538879394531 3505.66455078125 58.355613708496094 4373.5849609375 58.95186233520508 3406.588134765625 60.14586639404297 4261.2529296875 60.816612243652344 3872.425048828125 65.87761688232422 4036.429443359375 67.28799438476562 6149.748046875 67.29093170166016 6110.05810546875 67.2949447631836 12868.49609375 67.30020141601562 17224.876953125 67.30401611328125 7102.85986328125 67.31086730957031 19338.041015625 67.31468963623047 16254.9619140625 67.32200622558594 10179.140625 67.3266372680664 15180.1513671875 67.33126068115234 17897.953125 67.33656311035156 9495.4345703125 67.3401870727539 19670.0390625 67.34404754638672 6195.861328125 67.34784698486328 12331.1787109375 67.35154724121094 3265.0498046875 67.36444854736328 12405.05859375 67.3690414428711 6322.27734375 67.37250518798828 10473.197265625 67.37635040283203 8489.001953125 67.38091278076172 9265.083984375 67.38452911376953 10078.9716796875 67.38847351074219 11110.0986328125 67.39250183105469 6592.421875 67.39990997314453 9169.0859375 67.40440368652344 8004.50341796875 67.40850830078125 7506.658203125 67.4132308959961 3293.548583984375 67.41533660888672 3164.674560546875 67.42059326171875 5915.3193359375 67.42827606201172 6057.71240234375 67.45255279541016 4052.64453125 67.78349304199219 3627.400146484375 67.80083465576172 3659.78271484375 70.96592712402344 12214.8779296875 81.38838195800781 5411.189453125 81.40811157226562 4622.0498046875 83.08169555664062 3641.98681640625 83.70782470703125 3585.03759765625 84.04576110839844 11756.6826171875 85.48611450195312 4276.24755859375 85.49130249023438 7811.3486328125 85.49901580810547 12999.59765625 85.50589752197266 4914.5703125 85.51235961914062 4899.8603515625 88.88233184814453 4420.17236328125 88.96300506591797 5312.1630859375 89.59143829345703 7850.9765625 89.59888458251953 7490.4208984375 89.60907745361328 10626.5791015625 89.61604309082031 14841.3671875 89.625732421875 8759.2978515625 89.63358306884766 12592.9228515625 89.63864135742188 8732.611328125 89.64832305908203 11618.482421875 89.65416717529297 7785.46533203125 89.65988159179688 5814.62744140625 89.66571807861328 6786.25244140625 89.67362213134766 4439.43505859375 89.68267822265625 4049.946044921875 89.6911849975586 5866.1396484375 89.69747161865234 12168.62109375 89.70831298828125 6057.2275390625 89.7163314819336 5591.65283203125 89.72228240966797 8943.205078125 89.74764251708984 6415.02978515625 89.75232696533203 4554.5771484375 89.7581558227539 5175.80126953125 104.7042236328125 3759.51318359375 105.00932312011719 4047.462890625 105.76439666748047 3489.6142578125 118.80599212646484 4260.87646484375 120.7102279663086 3948.2373046875 122.5250473022461 4321.93896484375 125.11524200439453 4821.2587890625 125.14305877685547 6075.228515625 125.15705871582031 9136.294921875 125.17322540283203 8672.697265625 125.18501281738281 12184.0126953125 125.20109558105469 8260.59375 125.21624755859375 7990.70263671875 125.25025177001953 9307.6318359375 125.2859878540039 9528.384765625 125.33074951171875 6102.38623046875 125.6927261352539 4434.138671875 126.14298248291016 4313.486328125 128.07208251953125 8563.7412109375 131.43597412109375 6844.8603515625 137.7723388671875 4149.07470703125 162.59649658203125 4183.7958984375 176.75401306152344 4521.42919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676625 PEPMASS=170.082062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676625 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676625 SCANS=654 52.05474853515625 5910.50146484375 52.182533264160156 4390.5673828125 52.18525314331055 5288.26953125 52.18757629394531 3956.2900390625 52.190147399902344 10455.9091796875 52.192787170410156 10291.3017578125 52.19589614868164 10271.7841796875 52.198638916015625 7756.38818359375 52.20091247558594 17287.990234375 52.20338821411133 23035.697265625 52.20610427856445 17861.302734375 52.20783233642578 19940.83203125 52.210243225097656 13033.296875 52.21281814575195 29113.01953125 52.2188835144043 29966.3828125 52.221038818359375 14829.0712890625 52.223548889160156 31709.607421875 52.227516174316406 21682.892578125 52.22956466674805 35231.02734375 52.231685638427734 20327.447265625 52.23409652709961 20705.0078125 52.23678207397461 20869.583984375 52.241329193115234 26866.876953125 52.2440185546875 18326.548828125 52.24714279174805 8851.8701171875 52.24872589111328 16217.9130859375 52.25271224975586 22250.734375 52.259613037109375 22913.62890625 52.26285934448242 9216.681640625 52.266326904296875 8825.46484375 52.26860046386719 14831.5087890625 52.270729064941406 15285.7080078125 52.274505615234375 9707.94921875 52.277305603027344 13348.36328125 52.27946472167969 18311.57421875 52.28181457519531 9832.9560546875 52.28578186035156 8303.23828125 52.28824234008789 14924.046875 52.29043197631836 17577.37890625 52.29667663574219 8682.1064453125 52.29917907714844 14582.7451171875 52.301658630371094 13195.4462890625 52.30406951904297 6068.44189453125 52.30765151977539 5093.96630859375 52.310298919677734 9426.5888671875 52.31243133544922 11327.2861328125 52.31470489501953 4108.18212890625 52.31867599487305 6425.99755859375 52.321327209472656 7538.13623046875 52.3235969543457 7151.99169921875 52.332275390625 6374.39306640625 52.334312438964844 3606.683837890625 52.3648796081543 4689.9091796875 58.358646392822266 4381.04296875 63.07490158081055 3733.053466796875 65.88191986083984 4850.86962890625 67.03053283691406 5203.1572265625 67.04292297363281 7017.62646484375 67.04640197753906 9683.9814453125 67.05049133300781 9267.8583984375 67.05533599853516 8521.2490234375 67.06289672851562 15965.234375 67.06967163085938 17521.85546875 67.07176971435547 16491.220703125 67.07540130615234 11667.3623046875 67.07982635498047 11548.6728515625 67.08405303955078 19050.029296875 67.08783721923828 10962.0302734375 67.09074401855469 10946.298828125 67.09524536132812 7015.4560546875 67.09967041015625 16775.41015625 67.10150909423828 16828.849609375 67.10625457763672 5434.74951171875 67.11184692382812 12315.8525390625 67.11613464355469 10596.0048828125 67.1282730102539 14388.9130859375 67.1375961303711 8629.1787109375 67.14129638671875 6496.0986328125 67.14474487304688 9122.5244140625 67.15059661865234 8275.35546875 67.15361785888672 9924.65625 67.15705871582031 5138.90234375 67.16140747070312 9251.0107421875 67.16656494140625 6585.68798828125 67.16984558105469 5453.48583984375 67.17656707763672 6546.77734375 67.19261169433594 3965.250244140625 67.20623779296875 3913.225830078125 68.31188201904297 4366.65234375 70.96582794189453 7430.798828125 71.1739273071289 3663.5224609375 74.95943450927734 5244.96240234375 84.04592895507812 13262.3203125 85.49674987792969 12813.068359375 88.90878295898438 4226.943359375 89.25907897949219 6848.80224609375 89.26573181152344 5293.466796875 89.26923370361328 3634.571044921875 89.27871704101562 11233.650390625 89.28314208984375 9664.0361328125 89.29117584228516 16891.818359375 89.3035888671875 14465.375 89.30990600585938 10320.296875 89.31565856933594 13555.798828125 89.33374786376953 16644.169921875 89.34878540039062 5276.97119140625 89.35303497314453 8260.11328125 89.359130859375 10594.158203125 89.37923431396484 9433.5126953125 89.38839721679688 6554.68896484375 89.39189910888672 5065.24365234375 89.40293884277344 7500.50634765625 89.42781066894531 5495.84033203125 89.516357421875 4251.27685546875 117.13411712646484 3647.6552734375 124.70196533203125 10101.3447265625 124.72317504882812 7775.63623046875 124.74391174316406 9533.626953125 124.75460052490234 9484.4775390625 124.763427734375 9901.673828125 124.77411651611328 7528.7412109375 124.79476928710938 7408.53173828125 124.80529022216797 6977.7060546875 124.83639526367188 5465.5751953125 124.84757232666016 6080.00634765625 124.8769302368164 5371.16650390625 124.88813781738281 4388.517578125 124.89070892333984 4354.98046875 124.9280014038086 5033.26904296875 126.2678451538086 3756.895263671875 128.0710906982422 6267.4248046875 130.47763061523438 4040.069091796875 130.5384063720703 3557.838134765625 138.94053649902344 4039.6474609375 161.80438232421875 4256.083984375 164.58181762695312 3604.299072265625 165.19143676757812 4040.851806640625 171.47483825683594 5626.99169921875 173.5561981201172 4213.2724609375 173.74229431152344 6190.6240234375 181.85543823242188 3329.623779296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676626 PEPMASS=170.081955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676626 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676626 SCANS=792 51.252784729003906 3621.51904296875 52.05122375488281 3444.829833984375 52.057098388671875 4909.0673828125 52.075653076171875 3403.121337890625 52.22768783569336 8166.5634765625 52.23299789428711 6514.49462890625 52.236183166503906 9038.71484375 52.23869323730469 17996.1171875 52.240882873535156 7491.95263671875 52.243492126464844 13460.2412109375 52.24761962890625 23455.419921875 52.24961471557617 37244.9375 52.25312423706055 10481.5751953125 52.254459381103516 11835.1201171875 52.25584411621094 15181.728515625 52.25918197631836 26409.51171875 52.26108932495117 29815.466796875 52.263702392578125 17656.75390625 52.26616668701172 18841.455078125 52.270286560058594 30582.744140625 52.274356842041016 16856.736328125 52.27924728393555 24227.34375 52.281578063964844 38341.6796875 52.28412628173828 18319.427734375 52.29031753540039 11765.705078125 52.29424285888672 16750.87890625 52.298484802246094 11169.6904296875 52.30120849609375 29440.67578125 52.30542755126953 17548.34765625 52.308048248291016 6982.05029296875 52.3097038269043 11065.1650390625 52.31198501586914 20081.419921875 52.316505432128906 12353.9716796875 52.31915283203125 9973.9873046875 52.321266174316406 14811.29296875 52.32758712768555 5916.1240234375 52.33007049560547 13234.6025390625 52.33240509033203 16634.287109375 52.341209411621094 11963.8798828125 52.343299865722656 14747.537109375 52.35202407836914 10585.1865234375 52.35448455810547 13065.1640625 52.362762451171875 7096.16845703125 52.36590576171875 8425.9462890625 52.36841583251953 3199.6669921875 52.374271392822266 4895.54736328125 52.37661361694336 6649.0419921875 52.38780975341797 5035.75439453125 54.30769729614258 3593.885498046875 54.839027404785156 3708.881103515625 56.5646858215332 3310.28857421875 56.773677825927734 3651.478759765625 57.23228454589844 3681.275634765625 58.355228424072266 4249.5029296875 61.56331253051758 3335.334716796875 63.1766471862793 4378.33251953125 65.87727355957031 3855.375 66.74018096923828 4651.84375 67.0849380493164 4619.72900390625 67.09020233154297 5315.11376953125 67.10040283203125 6016.82958984375 67.10598754882812 15356.203125 67.10901641845703 13629.7177734375 67.11582946777344 12312.623046875 67.12318420410156 25947.62109375 67.12739562988281 6430.1806640625 67.13188171386719 11201.1318359375 67.13590240478516 14661.7236328125 67.1385726928711 3428.15625 67.14167785644531 8458.2001953125 67.14527893066406 12466.390625 67.14917755126953 18171.1015625 67.15241241455078 15704.171875 67.16169738769531 4721.34619140625 67.1651840209961 10508.919921875 67.17192840576172 11610.2939453125 67.17759704589844 6245.58837890625 67.18108367919922 19553.162109375 67.18954467773438 10331.0693359375 67.19676971435547 12496.1484375 67.20645904541016 10496.4248046875 67.21215057373047 9716.17578125 67.21715545654297 3270.25146484375 67.22265625 9346.9052734375 67.22762298583984 5164.85107421875 67.23394775390625 3970.62646484375 67.23846435546875 8327.5390625 67.24394989013672 5928.23193359375 67.2540283203125 3734.88037109375 67.25921630859375 4345.90185546875 67.88531494140625 3853.691162109375 70.16820526123047 3475.8291015625 70.96641540527344 7839.53076171875 75.24565124511719 3452.32373046875 81.22803497314453 3639.01025390625 82.71572875976562 3594.532958984375 84.0380630493164 4111.25927734375 84.04576873779297 16788.3671875 85.4960708618164 7192.57763671875 85.50171661376953 10783.0390625 85.51565551757812 4043.427001953125 89.33090209960938 5870.93994140625 89.33773040771484 8280.6669921875 89.34385681152344 6715.4013671875 89.34869384765625 4955.66455078125 89.35321044921875 6409.41552734375 89.3555908203125 7739.70703125 89.36196899414062 16935.087890625 89.3735580444336 6412.92333984375 89.37812805175781 9720.4169921875 89.39346313476562 15747.5908203125 89.40381622314453 5016.03125 89.4092788696289 9694.3232421875 89.41879272460938 8811.244140625 89.42301177978516 6562.5107421875 89.43474578857422 5980.5888671875 89.44309997558594 10196.0908203125 89.4476089477539 7746.14697265625 89.45173645019531 6704.76123046875 89.46227264404297 5230.03173828125 89.47685241699219 4885.05859375 89.4871826171875 7421.8935546875 89.51201629638672 5714.8837890625 89.52610778808594 6859.5205078125 89.53559875488281 6207.255859375 89.55034637451172 5923.783203125 89.55536651611328 3341.483154296875 118.08196258544922 4254.37744140625 121.0704574584961 3908.9150390625 122.67724609375 3759.514892578125 124.76764678955078 4830.8837890625 124.80532836914062 11840.6015625 124.81732940673828 5066.625 124.82539367675781 8314.3701171875 124.84658813476562 10106.439453125 124.87769317626953 8712.849609375 124.89154052734375 7939.93505859375 124.90775299072266 6752.0576171875 124.93421936035156 4836.55712890625 124.94876861572266 5754.93994140625 124.98939514160156 5465.2734375 125.03117370605469 4695.48681640625 128.0714874267578 4753.68603515625 131.41494750976562 5064.49462890625 139.3812255859375 3647.870361328125 144.03799438476562 3741.538330078125 144.2023162841797 3720.740234375 145.8993682861328 4483.3935546875 173.79811096191406 4355.41064453125 176.78506469726562 4346.15576171875 186.41763305664062 10377.9072265625 186.43597412109375 9509.947265625 186.46453857421875 7996.9677734375 186.48695373535156 8096.41455078125 186.50653076171875 6313.83056640625 186.54530334472656 9569.9560546875 186.56845092773438 8031.36181640625 186.58473205566406 5751.91748046875 186.60354614257812 7302.9990234375 186.6617889404297 11741.009765625 186.67723083496094 7615.2041015625 186.73562622070312 5994.43115234375 186.75228881835938 5609.51611328125 192.57090759277344 7933.34814453125 194.25758361816406 4044.39501953125 200.0308074951172 7996.021484375 200.9491729736328 8804.1259765625 208.20535278320312 6844.73681640625 221.8996124267578 3382.018310546875 225.82049560546875 5230.94091796875 263.5091857910156 7502.1875 268.75457763671875 3659.109619140625 271.5584716796875 10157.1337890625 273.6111145019531 4646.458984375 283.8629455566406 25912.5078125 293.6163024902344 4225.38037109375 308.2832336425781 6527.0908203125 308.3298034667969 5258.5439453125 308.46124267578125 5949.2041015625 308.6058654785156 5106.14697265625 341.9657897949219 5460.7275390625 342.0070495605469 26391.71875 342.0995788574219 4312.4453125 344.1751403808594 8746.962890625 354.6867980957031 14465.9560546875 354.93572998046875 3706.629638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676627 PEPMASS=170.082779 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Ethyl_2_oxo3_piperidine_carboxylate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Ethyl_2_oxo3_piperidine_carboxylate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1CCCNC1=O INCHI=InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=DUMNOWYWTAYLJN-UHFFFAOYSA-N PUBMED=97773.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676627 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676627 SCANS=682 51.933876037597656 3500.173583984375 52.04677200317383 4738.00927734375 52.05411148071289 4398.3203125 52.27315902709961 4432.615234375 52.28055953979492 5853.88916015625 52.28357696533203 8735.208984375 52.28589630126953 8194.248046875 52.29156494140625 18881.791015625 52.294368743896484 28575.671875 52.296714782714844 15732.2138671875 52.30533218383789 34107.7265625 52.31097412109375 24261.94140625 52.31501388549805 33750.90234375 52.31730651855469 22636.91796875 52.319358825683594 22086.548828125 52.32317352294922 27653.404296875 52.326107025146484 33681.8125 52.32902526855469 24994.298828125 52.331871032714844 19461.583984375 52.335472106933594 15767.0859375 52.340763092041016 24225.037109375 52.34269332885742 16724.61328125 52.34589385986328 10848.0263671875 52.34941101074219 13710.3173828125 52.35330581665039 21043.560546875 52.35614776611328 6477.72314453125 52.35837173461914 14273.3779296875 52.36040496826172 7967.12451171875 52.364776611328125 21200.8828125 52.36909866333008 15715.234375 52.371482849121094 6370.48193359375 52.37577819824219 18924.83984375 52.38005447387695 15220.8017578125 52.3824577331543 6275.513671875 52.38437271118164 6193.4716796875 52.3869743347168 14627.5966796875 52.39091491699219 11635.7431640625 52.39326477050781 6088.6533203125 52.398162841796875 10584.0556640625 52.40211486816406 11375.2587890625 52.406341552734375 7425.97998046875 52.409034729003906 10950.953125 52.41299057006836 7601.56298828125 52.420326232910156 6924.7412109375 52.424034118652344 5036.234375 56.68851852416992 4110.662109375 58.34986877441406 5395.4345703125 60.069576263427734 3858.559814453125 62.91701889038086 3770.107421875 63.270633697509766 3972.775634765625 65.73536682128906 3631.33642578125 65.80709838867188 3790.020751953125 67.14747619628906 4553.87158203125 67.15107727050781 4207.92236328125 67.15829467773438 6812.4912109375 67.16316223144531 12918.4873046875 67.16736602783203 10377.7333984375 67.17166900634766 5950.45703125 67.17957305908203 19761.373046875 67.18756103515625 12423.8203125 67.19315338134766 15849.3681640625 67.19599151611328 13183.8408203125 67.19989013671875 10533.5556640625 67.20476531982422 20444.904296875 67.20935821533203 14466.9228515625 67.21402740478516 17647.70703125 67.22294616699219 11428.7783203125 67.23155212402344 13945.0703125 67.23721313476562 10664.9130859375 67.2437515258789 6169.00439453125 67.24942016601562 7907.33203125 67.25276184082031 7720.74072265625 67.25929260253906 6322.3603515625 67.26152801513672 7416.57470703125 67.26634216308594 10149.185546875 67.27816009521484 7995.51708984375 67.28253173828125 7805.83984375 67.2994613647461 5932.39404296875 67.3090591430664 4832.46826171875 67.31536865234375 5369.13037109375 70.96562194824219 9443.61328125 81.13904571533203 4373.63818359375 81.25109100341797 3287.2783203125 81.27464294433594 4952.8642578125 84.0458755493164 9081.3720703125 84.62041473388672 4024.864501953125 85.39663696289062 4178.0576171875 85.47396087646484 4263.57958984375 85.47938537597656 7231.46240234375 85.48662567138672 12849.5966796875 85.5001220703125 5407.95458984375 88.89812469482422 4666.38427734375 89.41382598876953 6021.68359375 89.42125701904297 5535.599609375 89.43270111083984 9866.423828125 89.43864440917969 12417.71484375 89.4428939819336 9854.5556640625 89.45104217529297 8134.86767578125 89.45801544189453 8209.9306640625 89.4639892578125 10989.201171875 89.47168731689453 15345.7314453125 89.47982788085938 8057.70556640625 89.4863510131836 15415.5751953125 89.49923706054688 9689.01953125 89.51250457763672 7543.00634765625 89.52101135253906 8461.291015625 89.53041076660156 5394.38818359375 89.53414154052734 6772.0146484375 89.54422760009766 9115.126953125 89.55443572998047 5312.49267578125 89.55946350097656 5016.53466796875 89.56951141357422 4954.61181640625 89.57913208007812 5739.74658203125 89.59312438964844 4880.55615234375 89.6341781616211 4472.611328125 92.22737884521484 3827.12548828125 97.49169158935547 3703.61865234375 97.50028228759766 4020.446533203125 98.71530151367188 3426.635498046875 108.0186538696289 4491.55810546875 111.51326751708984 4407.31591796875 124.86529541015625 5727.93798828125 124.90571594238281 5492.01171875 124.91452026367188 8755.10546875 124.92713928222656 5552.953125 124.9490737915039 10052.6728515625 124.96652221679688 9140.7080078125 124.9847412109375 7531.59375 125.00559997558594 7797.5908203125 125.03974914550781 7156.873046875 125.05493927001953 6506.1953125 125.06462860107422 6768.0888671875 125.10576629638672 4946.02685546875 128.2069549560547 3748.942626953125 186.5789794921875 5406.5986328125 186.5986328125 9965.7041015625 186.617919921875 7244.8486328125 186.6459503173828 13639.4140625 186.67108154296875 12749.615234375 186.6960906982422 7603.51123046875 186.73353576660156 4220.447265625 186.7472381591797 9392.9794921875 186.802001953125 8707.3125 186.81954956054688 8274.94140625 186.8767547607422 6309.10302734375 192.47311401367188 3844.0693359375 198.79124450683594 4578.52490234375 200.01918029785156 6308.77783203125 200.93359375 7178.76611328125 208.1871795654297 6151.23193359375 225.56289672851562 4567.31689453125 228.04478454589844 4121.1025390625 250.79005432128906 4113.86474609375 256.7652587890625 3748.220458984375 257.7170715332031 3892.46044921875 263.48553466796875 6019.4248046875 276.5312194824219 3761.3984375 283.0168151855469 4290.42919921875 283.7700500488281 5606.35693359375 283.86383056640625 26753.404296875 308.51715087890625 4565.7470703125 308.6811218261719 6143.51513671875 308.71905517578125 5035.16357421875 308.7532653808594 3805.173095703125 310.4990539550781 4177.02392578125 341.94415283203125 27332.505859375 344.0904235839844 4648.732421875 344.1466369628906 10183.328125 344.7298278808594 4429.15478515625 349.93487548828125 4741.00048828125 354.5388488769531 5138.72021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676628 PEPMASS=472.155884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_plasma_neg_rep1_190923110359.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676628 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676628 SCANS=117 116.5885238647461 4282.91162109375 130.58419799804688 8536.9140625 130.59178161621094 9613.0126953125 130.6240692138672 5359.0048828125 130.63259887695312 5898.9208984375 130.6790313720703 11968.4384765625 130.72288513183594 5262.26708984375 130.73040771484375 4300.36767578125 130.81504821777344 3774.423095703125 131.44178771972656 4829.28515625 140.0207977294922 4021.98583984375 157.67237854003906 6150.5087890625 173.83184814453125 4727.78125 191.90921020507812 3863.196533203125 195.04156494140625 5085.76806640625 195.06008911132812 9886.9736328125 195.07504272460938 10586.86328125 195.10891723632812 7310.94873046875 195.11790466308594 6846.908203125 195.1389923095703 7451.96484375 195.166015625 3706.811767578125 195.18153381347656 8651.6806640625 195.21910095214844 6795.09423828125 195.23301696777344 10912.083984375 195.31248474121094 10227.4443359375 195.32916259765625 3950.822021484375 195.3898162841797 7270.38427734375 195.46934509277344 5522.8759765625 199.0769805908203 4320.029296875 199.12550354003906 7472.8681640625 199.93983459472656 9278.1416015625 232.195556640625 4417.1181640625 234.1521453857422 3977.61669921875 254.79434204101562 4630.0830078125 262.3273010253906 5819.78662109375 271.61212158203125 10493.6337890625 281.476806640625 3482.897705078125 283.86322021484375 15751.384765625 315.1190490722656 237641.734375 322.4230651855469 5285.38427734375 322.5583801269531 4872.86376953125 322.6471862792969 4557.875 322.7523498535156 7167.9404296875 332.830810546875 4765.541015625 341.246826171875 4155.26318359375 341.2984619140625 25071.48828125 342.6267395019531 9217.9287109375 343.1138000488281 385784.53125 354.7597351074219 9891.95703125 377.306396484375 4055.0625 383.7956848144531 4521.9892578125 384.7433166503906 5325.67236328125 387.05316162109375 3335.713623046875 400.1720886230469 7416.5849609375 426.1510314941406 47780.04296875 428.1658935546875 7080.0302734375 444.16156005859375 64156.69921875 454.14544677734375 129513.9140625 466.3531188964844 4686.40576171875 482.8650817871094 8675.6435546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676629 PEPMASS=472.155792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_plasma_neg_rep2_190923112003.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676629 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676629 SCANS=116 130.5463409423828 4701.34765625 130.63058471679688 9246.8466796875 130.64065551757812 8828.8662109375 130.6588592529297 6483.41357421875 130.66941833496094 9537.8046875 130.7042236328125 6891.99755859375 130.718017578125 7419.85498046875 130.73060607910156 6691.41796875 130.768310546875 4186.5849609375 130.7740020751953 4862.30615234375 130.7832794189453 4347.595703125 130.81483459472656 3627.986328125 130.82534790039062 6537.07861328125 131.4414825439453 7436.72216796875 155.15509033203125 3502.503173828125 167.89280700683594 5528.55078125 171.3513946533203 4094.07958984375 192.61041259765625 4787.3154296875 195.11709594726562 7660.66748046875 195.13430786132812 7873.970703125 195.1514129638672 8193.8310546875 195.16908264160156 8653.55859375 195.20150756835938 5938.32421875 195.22879028320312 7612.0927734375 195.24929809570312 10710.9208984375 195.26446533203125 4277.78564453125 195.29342651367188 9848.0263671875 195.37518310546875 8997.5693359375 195.454833984375 6298.90869140625 199.1392822265625 5314.4873046875 199.94854736328125 6479.333984375 207.27407836914062 5948.86572265625 237.58224487304688 3871.3916015625 250.0880889892578 4219.18798828125 257.1634521484375 4091.95166015625 262.3325500488281 6096.2705078125 271.1291198730469 23816.8125 271.6114196777344 10338.1826171875 272.1138916015625 23805.509765625 283.86334228515625 20327.419921875 293.8304443359375 4038.93359375 300.10736083984375 5030.74755859375 315.0249328613281 5512.068359375 315.1188049316406 1132380.875 315.1929016113281 5393.5400390625 315.206787109375 4135.513671875 322.5539855957031 8039.7314453125 322.7202453613281 5754.0703125 322.8525390625 5530.6650390625 325.10302734375 18234.28515625 328.2723083496094 3560.240478515625 341.2948303222656 24989.330078125 342.60693359375 6622.322265625 342.6400146484375 10406.265625 342.96942138671875 10491.2216796875 342.9848327636719 5795.6982421875 343.0268859863281 11098.37890625 343.0444030761719 10680.048828125 343.11358642578125 1688744.0 354.7575378417969 12026.9326171875 385.1697082519531 4483.537109375 400.17095947265625 47752.953125 410.15435791015625 8270.87890625 411.4300231933594 4774.15673828125 426.1505432128906 245146.734375 428.1652526855469 33612.22265625 429.15130615234375 7785.6455078125 436.1365661621094 5514.58447265625 444.1609802246094 261989.078125 454.0202331542969 4217.896484375 454.0455017089844 6766.5595703125 454.14508056640625 620722.375 454.8501892089844 3663.149658203125 466.36773681640625 7300.21728515625 482.86395263671875 9438.8203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676630 PEPMASS=472.155029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_plasma_neg_rep3_190923113605.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676630 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676630 SCANS=114 130.7585906982422 4442.6611328125 130.77212524414062 11273.0517578125 130.79046630859375 10397.171875 130.81961059570312 7417.9208984375 130.83038330078125 5562.375 130.85458374023438 8021.38330078125 130.87969970703125 6833.5830078125 131.44766235351562 5161.14990234375 157.67811584472656 6134.83447265625 165.57635498046875 3571.054931640625 167.89329528808594 4510.82373046875 171.35006713867188 4570.86669921875 192.6204071044922 8494.5478515625 195.32899475097656 9474.9521484375 195.34881591796875 9396.24609375 195.36489868164062 9168.416015625 195.37857055664062 4578.50830078125 195.41177368164062 9221.8759765625 195.41900634765625 9080.9345703125 195.4818572998047 10491.47265625 195.5081787109375 10408.166015625 195.52952575683594 7957.306640625 195.56222534179688 10304.5615234375 195.5883026123047 7783.22412109375 195.63760375976562 3721.140869140625 195.64317321777344 3845.9033203125 199.144775390625 6481.61865234375 199.95726013183594 6901.03125 207.27294921875 7032.09130859375 262.32757568359375 6434.95654296875 262.3522644042969 4264.18701171875 271.131103515625 10228.1220703125 271.6241149902344 12709.2783203125 272.11309814453125 18931.58984375 276.98687744140625 3888.5234375 278.44427490234375 4002.010009765625 278.7224426269531 3762.16455078125 280.6736145019531 4581.72021484375 281.4861755371094 4305.47216796875 281.5062255859375 3274.01171875 283.8630676269531 13849.4990234375 312.612060546875 4068.4814453125 315.11883544921875 915774.4375 322.8577575683594 4229.6943359375 322.8864440917969 3455.297119140625 322.94573974609375 6991.78173828125 323.0347595214844 8765.9443359375 323.2182312011719 4431.31298828125 325.1034240722656 10869.5517578125 341.2756042480469 26840.75390625 342.6407470703125 10935.8193359375 343.1136169433594 1345192.625 343.1997985839844 10563.7587890625 343.2165832519531 6888.58837890625 354.7731628417969 9083.1396484375 384.75439453125 6734.5576171875 400.1718444824219 36192.16015625 404.1562194824219 7129.97412109375 410.1551208496094 5373.57861328125 426.15045166015625 206349.046875 428.16741943359375 21878.744140625 436.1350402832031 10822.451171875 444.1610107421875 212474.359375 454.1451110839844 502598.59375 466.3653869628906 5953.8388671875 475.9643249511719 5960.03369140625 482.886962890625 7980.166015625 484.1359558105469 3866.42236328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676631 PEPMASS=472.155548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_urine_neg_rep1_190923102446.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676631 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676631 SCANS=438 130.79122924804688 11008.041015625 130.8002471923828 8245.5771484375 130.81153869628906 5608.208984375 130.83164978027344 9228.5576171875 130.84231567382812 8171.69287109375 130.8536376953125 5871.32861328125 130.87881469726562 4972.16845703125 130.88685607910156 8764.5166015625 130.9044189453125 5358.888671875 130.94688415527344 6007.74365234375 131.44459533691406 5672.53125 138.71890258789062 4751.1142578125 162.5960693359375 3868.927978515625 195.35452270507812 7268.2060546875 195.37451171875 12325.3759765625 195.39068603515625 4203.740234375 195.40939331054688 6614.47802734375 195.43597412109375 6683.90380859375 195.45269775390625 12575.40234375 195.49188232421875 10356.2392578125 195.51593017578125 5782.74462890625 195.533447265625 12364.5361328125 195.5652313232422 8716.2333984375 195.5972442626953 5198.5517578125 195.623046875 7092.85009765625 195.7019500732422 4781.47509765625 199.0955810546875 7733.76611328125 199.90220642089844 6896.31494140625 207.2172088623047 6067.2685546875 213.30459594726562 3949.516357421875 217.07888793945312 3783.93603515625 228.12518310546875 12263.646484375 262.2630310058594 5219.61962890625 271.12994384765625 93474.9140625 271.6173095703125 12715.111328125 272.11383056640625 147958.390625 273.11346435546875 5533.3798828125 273.613037109375 5301.2451171875 278.96588134765625 4778.41259765625 280.8612365722656 3359.79833984375 280.8805236816406 3221.09375 281.46722412109375 4922.2255859375 283.86285400390625 17879.056640625 300.1087951660156 32007.931640625 314.61846923828125 4968.59521484375 314.6348571777344 5015.05712890625 314.6557922363281 5960.2509765625 314.6861877441406 6674.70068359375 314.7038269042969 5969.26416015625 314.7380065917969 7319.33740234375 314.7723083496094 11961.318359375 314.8043518066406 8311.5654296875 314.82049560546875 8456.140625 314.8376770019531 9687.228515625 314.8553161621094 11164.859375 314.869384765625 10197.603515625 314.8887023925781 10832.8525390625 314.90435791015625 11605.8662109375 314.9239807128906 14233.45703125 314.9580993652344 21615.96484375 314.9896240234375 18874.810546875 315.00830078125 24163.603515625 315.04193115234375 31709.1015625 315.119140625 5352793.0 315.18212890625 28462.896484375 315.21014404296875 32390.705078125 315.2613220214844 23838.15234375 315.2931823730469 15794.5634765625 315.3101806640625 14995.958984375 315.34332275390625 12278.708984375 315.3623962402344 12629.564453125 315.39447021484375 9369.826171875 315.4293212890625 9484.9208984375 315.447509765625 9131.7509765625 315.4791259765625 7105.5791015625 315.4970703125 7852.24755859375 315.5174255371094 7709.15380859375 315.5489196777344 7364.75927734375 315.5844421386719 7445.0927734375 315.6174011230469 5910.77685546875 315.64996337890625 5397.158203125 315.6673278808594 4979.75439453125 315.70147705078125 4827.095703125 316.0578308105469 4058.847412109375 316.1221008300781 180489.40625 323.07891845703125 6020.99609375 323.11016845703125 4764.341796875 325.10357666015625 89558.234375 338.1694030761719 13920.4482421875 341.2132263183594 25887.068359375 341.2425842285156 7685.44873046875 342.2418212890625 8414.8505859375 342.25689697265625 6008.9599609375 342.2770080566406 6954.99365234375 342.50970458984375 12312.9296875 342.5306701660156 11306.3828125 342.5642395019531 16520.85546875 342.5836486816406 10244.037109375 342.6813659667969 13832.4296875 342.6976013183594 8830.521484375 342.71954345703125 15752.486328125 342.7378845214844 14053.0185546875 342.7766418457031 15776.7353515625 342.7958068847656 17584.41796875 342.81463623046875 16881.8203125 342.833984375 17999.03125 342.8530578613281 19961.75 342.8728942871094 23938.443359375 342.8912353515625 22022.671875 342.9109191894531 25724.5703125 342.9302978515625 29567.39453125 342.9487609863281 28483.19140625 342.9686279296875 35011.57421875 342.9877624511719 39238.6796875 343.0063781738281 39202.5859375 343.0267333984375 51079.203125 343.0445861816406 34293.875 343.11383056640625 6948193.5 343.1805725097656 42151.86328125 343.1973876953125 38966.6875 343.2187805175781 50200.82421875 343.23687744140625 38174.12890625 343.2562561035156 33888.74609375 343.2760925292969 33982.87109375 343.29425048828125 25686.01171875 343.31414794921875 25429.39453125 343.3341369628906 28263.0703125 343.35089111328125 17307.470703125 343.3724365234375 23334.75 343.39093017578125 18613.474609375 343.4102478027344 17843.58984375 343.429443359375 15648.6240234375 343.4483337402344 13650.7080078125 343.4688415527344 18081.83203125 343.48675537109375 12589.9658203125 343.50567626953125 10626.7490234375 343.5452880859375 12967.85546875 343.56402587890625 10328.529296875 343.6225891113281 10837.6552734375 343.6412353515625 9559.380859375 343.6587219238281 5906.5029296875 344.1177978515625 186486.375 354.76751708984375 10862.6845703125 366.1683044433594 7750.4794921875 382.1604919433594 28038.912109375 384.7564697265625 6780.08544921875 392.02227783203125 5008.697265625 399.53253173828125 4186.34619140625 400.171630859375 198439.3125 404.1561584472656 16217.9248046875 410.15692138671875 30077.083984375 411.4492492675781 4633.951171875 426.1509094238281 1040433.625 427.1541748046875 50526.8359375 428.1662902832031 114509.6484375 429.14996337890625 17353.240234375 436.1347351074219 60968.71875 444.16131591796875 947156.125 445.16162109375 39593.44921875 454.04608154296875 10619.279296875 454.07135009765625 7453.1826171875 454.1454772949219 2124751.5 454.3074645996094 15623.8876953125 454.33551025390625 10165.3564453125 455.148193359375 91612.265625 466.2469177246094 6787.15966796875 472.1553039550781 43202.40234375 472.9217529296875 5664.9951171875 472.94830322265625 4840.07177734375 473.01556396484375 8440.56640625 473.15826416015625 1507490.0 473.2945861816406 7900.95556640625 473.3228759765625 6402.06884765625 473.3579406738281 8595.150390625 473.38165283203125 5288.00634765625 482.8751220703125 9988.5986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676632 PEPMASS=472.155823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_urine_neg_rep2_190923103753.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676632 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676632 SCANS=446 130.8177947998047 12055.650390625 130.83065795898438 10042.7119140625 130.8615264892578 8497.1728515625 130.87509155273438 10088.9697265625 130.88543701171875 9911.2587890625 130.90890502929688 11109.2841796875 130.91990661621094 9513.5390625 130.9366455078125 9023.947265625 130.95579528808594 6300.708984375 130.9806671142578 10459.8115234375 131.44076538085938 9811.5 147.3813934326172 4964.24169921875 157.66885375976562 7577.37255859375 162.8430938720703 4822.95849609375 171.4049530029297 5418.15869140625 189.254150390625 5480.4326171875 192.60919189453125 12334.865234375 195.39683532714844 10644.6943359375 195.4163055419922 16750.8203125 195.457275390625 7718.25439453125 195.4974365234375 15582.5537109375 195.53778076171875 11624.8642578125 195.55548095703125 9725.259765625 195.58584594726562 13433.0029296875 195.61288452148438 12487.041015625 195.64361572265625 7449.58203125 195.6736297607422 8838.830078125 195.69131469726562 11265.1689453125 195.75283813476562 5757.48779296875 195.77261352539062 7132.25390625 199.1106414794922 8519.412109375 199.9235382080078 10722.2060546875 207.25436401367188 9325.791015625 228.12350463867188 13653.5556640625 235.0979766845703 5242.71826171875 236.6806182861328 4473.03076171875 262.3085632324219 11140.6162109375 271.1296691894531 149745.109375 271.6106262207031 16015.0419921875 272.1142272949219 195927.421875 273.1195373535156 10566.4970703125 278.9782409667969 5822.16015625 280.978515625 5546.7626953125 281.1092224121094 9644.568359375 282.3273620605469 4836.50732421875 283.86297607421875 20062.525390625 300.1087341308594 48661.42578125 314.11962890625 6304.6552734375 314.146484375 10496.7626953125 314.5744934082031 6137.1474609375 314.6072692871094 5810.04541015625 314.63665771484375 6142.02294921875 314.67010498046875 10257.30859375 314.6899719238281 9181.7587890625 314.7180480957031 7370.59912109375 314.7377014160156 9776.505859375 314.77398681640625 12386.5029296875 314.79827880859375 9034.3837890625 314.8238830566406 15071.6083984375 314.8549499511719 13835.0029296875 314.8746032714844 15916.005859375 314.9078369140625 18386.90234375 314.93994140625 20244.73046875 314.9586181640625 22611.44140625 314.9835510253906 24346.115234375 315.0089416503906 30223.328125 315.03875732421875 34833.90234375 315.0542297363281 34108.81640625 315.1193542480469 7265281.0 315.1869812011719 34240.41015625 315.2099304199219 38271.3125 315.24298095703125 29290.0703125 315.28021240234375 25831.43359375 315.3122863769531 23379.42578125 315.3465576171875 21144.541015625 315.37945556640625 14471.599609375 315.411376953125 12012.9658203125 315.4485778808594 13766.9326171875 315.4812927246094 11285.51171875 315.5006103515625 8873.84375 315.5330810546875 9829.4619140625 315.5526123046875 8075.2470703125 315.58563232421875 9740.4697265625 315.6171569824219 8881.826171875 315.6388854980469 6410.0712890625 316.1223449707031 281261.125 323.152587890625 10854.78125 323.33929443359375 6192.529296875 325.1037292480469 145750.125 338.1717529296875 23306.25390625 341.27386474609375 36043.140625 341.4779357910156 6472.22314453125 341.4933776855469 5903.07373046875 342.1262512207031 8976.0126953125 342.1410217285156 5439.28857421875 342.52789306640625 13773.8935546875 342.5452880859375 9926.78125 342.5884094238281 9291.6142578125 342.605224609375 32399.7890625 342.64306640625 17096.876953125 342.65966796875 12114.2294921875 342.6812438964844 18008.9375 342.69927978515625 16494.732421875 342.7195129394531 21022.806640625 342.7379455566406 17803.8203125 342.75701904296875 19912.0078125 342.77716064453125 24863.64453125 342.7942199707031 18567.734375 342.8152160644531 26547.25 342.8345031738281 27562.708984375 342.85198974609375 22968.318359375 342.8731994628906 34235.328125 342.89093017578125 30546.267578125 342.9112548828125 38144.6484375 342.9296875 36676.94140625 342.9495849609375 44451.7734375 342.9682922363281 46369.890625 342.9876708984375 52856.48828125 343.0069580078125 59286.14453125 343.0260009765625 63765.20703125 343.0449523925781 56179.8671875 343.11407470703125 9649180.0 343.1791687011719 46425.7265625 343.1991271972656 63928.953125 343.218017578125 57477.1953125 343.2370300292969 55249.3203125 343.2566223144531 50605.00390625 343.2751770019531 40630.19921875 343.29541015625 42374.7734375 343.3133850097656 32032.455078125 343.3335266113281 33336.375 343.3525695800781 30976.552734375 343.3721008300781 29980.0390625 343.39080810546875 24909.638671875 343.41009521484375 23101.919921875 343.429931640625 23914.646484375 343.4485168457031 19676.642578125 343.4678955078125 20273.87890625 343.4877014160156 19816.03515625 343.50579833984375 16113.0830078125 343.5456237792969 18872.248046875 343.56414794921875 15240.7314453125 343.5834655761719 13590.107421875 343.6029357910156 13751.5654296875 343.6204528808594 8216.498046875 343.6424560546875 20483.548828125 343.65643310546875 9479.1806640625 344.1175537109375 281960.4375 344.1596984863281 8521.115234375 344.2025451660156 10286.740234375 354.75604248046875 12370.7802734375 366.16937255859375 17964.396484375 382.1613464355469 33167.20703125 385.1611633300781 9475.6044921875 400.17181396484375 285427.75 401.17437744140625 15621.607421875 404.155517578125 28412.150390625 410.1564636230469 53167.99609375 426.151123046875 1496434.75 427.1537170410156 90886.5234375 428.1666564941406 171267.171875 429.14697265625 17601.412109375 436.13519287109375 94584.6796875 444.16156005859375 1369037.875 445.1653747558594 68000.3046875 454.14569091796875 3098660.0 455.1481018066406 150730.953125 472.1539611816406 21458.251953125 472.9236145019531 6588.1201171875 472.9480285644531 5994.24560546875 473.0159606933594 10240.1982421875 473.1585388183594 1570100.75 473.2668762207031 7266.94921875 473.28936767578125 6054.38623046875 482.8673095703125 15001.9404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676633 PEPMASS=472.155579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_folinic_acid_urine_neg_rep3_190923105056.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=folinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 INCHIAUX=VVIAGPKUTFNRDU-ABLWVSNPSA-N PUBMED=135403647.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676633 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676633 SCANS=447 130.74478149414062 11021.556640625 130.75547790527344 6270.533203125 130.78860473632812 10646.0537109375 130.80946350097656 6366.5712890625 130.82186889648438 6611.2041015625 130.84457397460938 7221.03125 130.85548400878906 4693.80126953125 130.86221313476562 5779.2822265625 130.88824462890625 3887.531494140625 130.9052276611328 5606.23095703125 130.95144653320312 5689.109375 131.43338012695312 5437.8994140625 157.66017150878906 4256.28076171875 195.28546142578125 6992.61083984375 195.3050537109375 8876.5400390625 195.3260040283203 5003.69287109375 195.34521484375 10069.953125 195.3780059814453 9548.27734375 195.4098663330078 9511.73828125 195.42576599121094 9457.7431640625 195.4697723388672 9851.2333984375 195.50247192382812 7953.97314453125 195.55322265625 8397.875 195.5809783935547 5918.19970703125 195.63409423828125 5880.28662109375 195.83612060546875 3942.2646484375 199.1162109375 7112.716796875 199.928466796875 8493.40625 207.26123046875 4364.21630859375 257.738525390625 3948.5791015625 271.1296691894531 77357.203125 271.5938720703125 11894.72265625 272.11376953125 103704.8515625 273.6100158691406 5280.2470703125 278.477783203125 3576.90869140625 280.8905334472656 4297.390625 281.0368347167969 3709.68505859375 281.83636474609375 4721.380859375 283.8626403808594 14323.48828125 300.10882568359375 20919.31640625 314.7062072753906 3591.427734375 314.7370910644531 5747.0498046875 314.75244140625 5128.0419921875 314.77447509765625 6542.89208984375 314.80413818359375 6771.3466796875 314.8211669921875 7046.83642578125 314.8349914550781 6514.6640625 314.8575439453125 9567.544921875 314.8893127441406 10766.8984375 314.9100646972656 10564.029296875 314.9388427734375 11864.73046875 314.95880126953125 15748.1669921875 314.9909973144531 17022.45703125 315.0075378417969 16579.52734375 315.0246276855469 18171.26953125 315.03863525390625 19246.298828125 315.0550842285156 20029.484375 315.1191101074219 4190732.25 315.19293212890625 20868.3984375 315.2051086425781 19196.431640625 315.2273864746094 20077.169921875 315.26129150390625 19201.49609375 315.2946472167969 13604.162109375 315.32757568359375 10243.2841796875 315.3628845214844 10673.916015625 315.398193359375 9627.52734375 315.43121337890625 9830.1298828125 315.4617919921875 5278.01025390625 315.4807434082031 5932.72216796875 315.5119323730469 4393.1435546875 315.5314636230469 4982.64599609375 315.5513916015625 4126.634765625 315.58355712890625 5619.83935546875 316.121337890625 77722.5078125 322.8370056152344 5380.3056640625 322.9615783691406 7283.150390625 323.01336669921875 4239.23974609375 323.1650390625 3856.650390625 323.3201904296875 4040.18212890625 325.10357666015625 72764.046875 338.1716003417969 17997.287109375 341.20281982421875 26981.87890625 342.5283508300781 8707.9521484375 342.5450439453125 8051.142578125 342.5669860839844 8598.0048828125 342.6064758300781 12720.7998046875 342.62109375 12801.6494140625 342.63995361328125 9461.814453125 342.6814880371094 11774.2607421875 342.7198181152344 16673.27734375 342.736328125 9834.78515625 342.7770080566406 14479.1298828125 342.795166015625 12635.2080078125 342.8153076171875 16547.849609375 342.83331298828125 14263.283203125 342.85369873046875 18833.068359375 342.87237548828125 19111.291015625 342.8919982910156 20832.640625 342.90972900390625 18143.140625 342.9308776855469 27421.591796875 342.94818115234375 23623.66796875 342.96917724609375 33923.21484375 342.987060546875 29691.71875 343.0069885253906 37062.0078125 343.02581787109375 37487.34765625 343.0453186035156 37503.48828125 343.11383056640625 5970783.5 343.1795959472656 28960.66015625 343.1990051269531 39291.08984375 343.2179870605469 36602.08203125 343.2373352050781 33583.01953125 343.2561950683594 27974.4921875 343.2760314941406 29235.4296875 343.2945861816406 23539.28125 343.3141174316406 21770.984375 343.3333435058594 20228.021484375 343.3528137207031 19059.095703125 343.3712463378906 15270.09765625 343.3917541503906 17901.2109375 343.4091491699219 12444.2783203125 343.4305419921875 17100.982421875 343.447021484375 10258.8544921875 343.4881286621094 13680.99609375 343.5048522949219 8421.8896484375 343.5264892578125 12412.8203125 343.54425048828125 9267.0654296875 344.1182861328125 105521.03125 354.732421875 11164.7255859375 357.1613464355469 6249.60498046875 382.1610107421875 21301.701171875 400.1717224121094 173037.0625 404.1534729003906 13879.6474609375 410.156982421875 27737.056640625 411.1382751464844 5483.05322265625 426.1507873535156 932377.625 427.1527099609375 23649.01171875 428.16632080078125 136286.46875 429.1446228027344 12847.1044921875 436.135009765625 63998.30859375 444.16131591796875 945882.875 445.16259765625 29875.1640625 454.1453857421875 2270557.75 454.3669128417969 5789.251953125 454.3938903808594 12748.888671875 455.1484680175781 61187.99609375 466.3382263183594 7006.94921875 482.836181640625 7035.44189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676634 PEPMASS=111.008751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_plasma_neg_rep1_190822233529.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676634 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676634 SCANS=392 54.35895919799805 4923.77685546875 54.36788558959961 7025.48828125 54.37049102783203 15142.2587890625 54.3753547668457 18634.05078125 54.37833023071289 17643.43359375 54.38192367553711 30598.111328125 54.384788513183594 15964.0927734375 54.38713073730469 28304.40234375 54.388946533203125 19794.853515625 54.391319274902344 17345.87890625 54.39360809326172 17999.708984375 54.39543533325195 19170.857421875 54.399383544921875 20501.0546875 54.40447998046875 31530.86328125 54.40949630737305 18821.123046875 54.41213607788086 17460.396484375 54.41453170776367 14243.974609375 54.416873931884766 11719.8203125 54.421512603759766 17353.88671875 54.427677154541016 21260.541015625 54.43263244628906 9288.1845703125 54.43504333496094 7142.74560546875 54.43874740600586 23805.4453125 54.44509506225586 12063.93359375 54.4501838684082 16148.3076171875 54.45415496826172 9532.6162109375 54.45676040649414 14572.140625 54.45978927612305 14051.9462890625 54.46164321899414 9345.6455078125 54.46598815917969 7994.2451171875 54.46841812133789 11373.529296875 54.47136688232422 10485.2705078125 54.47357940673828 7247.5205078125 54.47749328613281 8386.5751953125 54.480228424072266 8823.3017578125 54.48310089111328 9507.916015625 54.48915100097656 5397.29931640625 54.49174880981445 5022.9189453125 54.49470901489258 5311.41162109375 54.50401306152344 5976.12255859375 56.98403549194336 3677.147705078125 58.03606033325195 3875.26025390625 58.25577926635742 5129.853515625 66.10653686523438 4510.181640625 67.01920318603516 441714.34375 69.82817077636719 5391.771484375 69.83905792236328 4018.970947265625 69.8453140258789 13574.26171875 69.84899139404297 12547.0146484375 69.8525619506836 7272.9599609375 69.8556900024414 17655.31640625 69.86172485351562 13627.5283203125 69.86479187011719 17558.9375 69.8717269897461 11965.8994140625 69.87742614746094 15842.9775390625 69.8858413696289 8035.4306640625 69.89579010009766 14491.7646484375 69.90135955810547 10065.2333984375 69.90560913085938 5393.82470703125 69.91097259521484 12528.88671875 69.91437530517578 9200.361328125 69.92708587646484 8866.87890625 69.9321060180664 10694.4873046875 69.93771362304688 6925.2734375 69.94400024414062 6295.55126953125 69.94983673095703 9660.10546875 69.9657974243164 7211.34130859375 69.97136688232422 4186.93408203125 69.9833984375 4815.50048828125 70.96537780761719 6021.31591796875 85.36829376220703 14974.6552734375 85.38237762451172 4238.4326171875 87.36167907714844 3446.11279296875 89.08238983154297 3988.711181640625 92.97595977783203 3902.777099609375 92.98553466796875 8452.689453125 92.99555969238281 9128.888671875 93.00244140625 5580.84521484375 93.01006317138672 12698.62109375 93.01564025878906 6060.857421875 93.02232360839844 13707.654296875 93.03002166748047 7420.7265625 93.05043029785156 7302.81201171875 93.0564193725586 10835.49609375 93.06695556640625 7971.32568359375 93.0735855102539 5478.7421875 93.08128356933594 4263.0703125 93.08657836914062 10298.833984375 93.09215545654297 6479.17822265625 93.09932708740234 7636.2431640625 93.1125717163086 9146.0234375 93.13862609863281 6589.353515625 93.16557312011719 5871.68896484375 93.21600341796875 4975.5478515625 105.6735610961914 4892.89404296875 108.07343292236328 3760.1123046875 108.19468688964844 4301.5361328125 118.63455200195312 4648.4052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676635 PEPMASS=111.008789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_plasma_neg_rep2_190822235131.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676635 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676635 SCANS=388 54.45054626464844 7540.8544921875 54.453311920166016 15195.4892578125 54.455989837646484 10464.7109375 54.46243667602539 22973.30078125 54.4649772644043 30294.12109375 54.47134780883789 16063.9697265625 54.476619720458984 30074.84375 54.48100280761719 7115.62353515625 54.4828987121582 40806.2265625 54.49003601074219 28199.75390625 54.49286651611328 16930.1328125 54.49519348144531 9305.9375 54.497074127197266 14425.7568359375 54.50102233886719 19809.62890625 54.505638122558594 25488.5078125 54.509002685546875 11706.640625 54.51034164428711 11579.8740234375 54.51346969604492 17386.41796875 54.5170783996582 21467.1484375 54.52084732055664 15121.4287109375 54.52246856689453 12046.59375 54.52682876586914 13848.4873046875 54.529335021972656 11161.84765625 54.53144836425781 12936.681640625 54.53581619262695 5966.87353515625 54.53858947753906 13348.466796875 54.54120635986328 13185.84375 54.542903900146484 14606.99609375 54.54752731323242 5290.15673828125 54.550357818603516 12389.7998046875 54.553260803222656 12320.0927734375 54.56188201904297 9669.97265625 54.564815521240234 9645.3681640625 54.576812744140625 6507.06005859375 54.58915328979492 5051.65625 54.59675979614258 4388.96533203125 54.60153579711914 3985.99951171875 55.6636962890625 3855.54541015625 65.33354187011719 3914.77734375 65.3426742553711 6375.2900390625 67.01917266845703 260335.078125 69.95126342773438 12908.7822265625 69.95518493652344 12887.30859375 69.96839141845703 21086.828125 69.97349548339844 14312.6513671875 69.97773742675781 15121.541015625 69.98036193847656 13814.4345703125 69.98467254638672 6449.9775390625 69.9882583618164 12127.2216796875 69.9917984008789 10613.51171875 69.99484252929688 7844.2548828125 69.99918365478516 4402.2646484375 70.00466918945312 15619.9912109375 70.01087951660156 9689.3369140625 70.0155029296875 13244.4228515625 70.02222442626953 8575.2705078125 70.02764892578125 5772.1796875 70.03269958496094 10331.947265625 70.03741455078125 8867.7041015625 70.0418701171875 10749.044921875 70.04520416259766 5553.7421875 70.04903411865234 7075.93310546875 70.05470275878906 5249.95068359375 70.0587158203125 11039.2060546875 70.06228637695312 5122.4033203125 70.0654067993164 3627.58056640625 70.07046508789062 3440.253173828125 70.07609558105469 5721.447265625 83.02852630615234 4080.015380859375 85.36034393310547 14273.53515625 85.36724090576172 5875.28857421875 85.37339782714844 4423.81884765625 93.12080383300781 6138.552734375 93.12598419189453 7588.0615234375 93.15250396728516 16474.19140625 93.1657943725586 13315.3505859375 93.18262481689453 7256.7626953125 93.18875122070312 4724.74365234375 93.19381713867188 5949.537109375 93.20274353027344 9592.2919921875 93.21192169189453 4364.82275390625 93.21810913085938 9786.9541015625 93.23324584960938 5874.099609375 93.2452392578125 6789.005859375 93.24910736083984 6689.24609375 93.25340270996094 7383.14111328125 93.27822875976562 6134.705078125 93.30165100097656 4456.0380859375 102.89418029785156 4812.884765625 109.03335571289062 3462.351318359375 119.66138458251953 3947.34814453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676636 PEPMASS=111.008774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676636 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676636 SCANS=575 53.69691467285156 4124.76220703125 53.699066162109375 4618.5908203125 53.70819854736328 6481.109375 53.709781646728516 4905.064453125 53.77248764038086 3558.535888671875 64.73351287841797 4091.57666015625 65.3631362915039 3732.639892578125 66.07402038574219 4911.5302734375 67.01918029785156 413096.1875 67.10137176513672 4004.277099609375 68.96968841552734 4660.486328125 69.00984954833984 4175.01171875 74.9587631225586 3941.922607421875 88.70728302001953 3385.035888671875 91.842529296875 3871.33837890625 91.87731170654297 4014.813720703125 91.88851165771484 4201.58544921875 91.96002197265625 4103.302734375 91.98324584960938 3120.7724609375 92.93122863769531 3856.66064453125 93.35904693603516 3831.21435546875 109.1250991821289 4106.8798828125 116.54269409179688 4283.4189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676637 PEPMASS=111.008873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_urine_neg_rep1_190822193432.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676637 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676637 SCANS=357 51.58393096923828 3586.31103515625 51.998104095458984 4033.000732421875 52.217491149902344 3981.00537109375 53.41947937011719 3853.7255859375 53.80592727661133 5042.7216796875 53.814857482910156 7888.71533203125 53.817420959472656 14030.6494140625 53.820533752441406 11061.7041015625 53.82356643676758 13124.2060546875 53.82692337036133 22879.154296875 53.8286018371582 35486.515625 53.83206558227539 17483.142578125 53.834835052490234 15779.4404296875 53.83708572387695 15653.2119140625 53.83998107910156 40460.98046875 53.843894958496094 18649.048828125 53.84604263305664 22903.390625 53.8489875793457 34897.48828125 53.855224609375 16709.39453125 53.857913970947266 23731.111328125 53.86201858520508 14007.60546875 53.8646354675293 12772.67578125 53.86715316772461 19525.767578125 53.87150573730469 25221.494140625 53.87583541870117 14129.3076171875 53.880672454833984 7546.931640625 53.88308334350586 23396.537109375 53.887535095214844 13880.484375 53.89147186279297 10068.255859375 53.89484405517578 14600.912109375 53.89799880981445 12107.4921875 53.901336669921875 9034.0302734375 53.90308380126953 11841.7421875 53.90693664550781 10792.6328125 53.90938186645508 16951.580078125 53.912567138671875 7428.861328125 53.91455841064453 8363.7978515625 53.918357849121094 9086.2783203125 53.9208869934082 16353.09765625 53.92398452758789 6406.7548828125 53.93014907836914 8380.2822265625 53.93234634399414 12285.736328125 53.935546875 6184.7001953125 53.937767028808594 4921.75341796875 53.9439697265625 8330.9951171875 53.9553337097168 7214.80419921875 53.95853042602539 4306.1630859375 53.96724319458008 4661.81396484375 53.97914123535156 3979.232177734375 57.24190902709961 3813.7998046875 61.248775482177734 3642.743896484375 64.46155548095703 3861.7001953125 67.01925659179688 398663.5625 68.61585998535156 3957.91650390625 69.1214370727539 4707.2197265625 69.13433074951172 11864.0888671875 69.13746643066406 11263.576171875 69.14454650878906 7100.51318359375 69.14659881591797 9190.5048828125 69.1508560180664 17561.15234375 69.1551284790039 13592.9765625 69.16320037841797 19634.001953125 69.16899871826172 12984.1962890625 69.17308044433594 11602.7255859375 69.1764144897461 7178.5322265625 69.18212127685547 8515.9365234375 69.1871337890625 7249.39501953125 69.19010925292969 10293.4296875 69.19585418701172 16942.41015625 69.20220184326172 10753.9990234375 69.20695495605469 5415.82080078125 69.2132339477539 11090.6474609375 69.21922302246094 7920.73583984375 69.2258071899414 6866.3544921875 69.23163604736328 7087.69384765625 69.23516845703125 6990.3779296875 69.24235534667969 7744.03271484375 69.24899291992188 8837.8232421875 69.25162506103516 6417.34033203125 69.2591781616211 5606.28125 69.26531219482422 6184.65234375 69.27632904052734 3928.147705078125 69.53511810302734 3620.36962890625 70.64665222167969 3966.373291015625 82.69811248779297 3266.08837890625 82.69992065429688 3290.4091796875 85.37464904785156 7395.13916015625 85.384033203125 11090.2626953125 85.3882064819336 8883.7841796875 85.39789581298828 4789.22216796875 88.64653778076172 6626.3896484375 89.02766418457031 4896.76611328125 92.03215026855469 5064.81591796875 92.03649139404297 7618.28466796875 92.04324340820312 6409.63720703125 92.05326080322266 5405.8837890625 92.05735778808594 5996.53759765625 92.06217956542969 13170.33203125 92.06858825683594 11274.767578125 92.0807876586914 10687.87109375 92.08596801757812 9192.591796875 92.0970458984375 4925.45166015625 92.10823059082031 9077.294921875 92.11869812011719 12639.7685546875 92.12689971923828 6078.1796875 92.13343811035156 7418.2177734375 92.13986206054688 5621.1953125 92.15830993652344 8304.919921875 92.16596984863281 9014.453125 92.17337799072266 5268.11279296875 92.18362426757812 5142.2939453125 92.19168090820312 8334.8095703125 92.19866180419922 4895.44287109375 92.21778106689453 6865.7353515625 92.2425765991211 4155.30712890625 109.80754089355469 4099.103515625 120.53404998779297 3578.087646484375 121.18870544433594 4241.984375 122.38336181640625 4116.13427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676638 PEPMASS=111.008781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676638 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676638 SCANS=551 53.63521957397461 4393.0927734375 53.63716506958008 6661.99462890625 53.648826599121094 4734.38037109375 53.650272369384766 4771.9296875 53.65481185913086 7800.73388671875 53.660037994384766 5250.76708984375 53.66763687133789 5248.08642578125 53.69089126586914 5841.6455078125 53.70936584472656 4171.2490234375 63.68302917480469 3622.625 67.01918029785156 336028.75 68.9302978515625 3806.22998046875 70.5120620727539 3576.768798828125 83.05844116210938 3624.57177734375 83.1963882446289 3548.84765625 95.7746810913086 3752.29541015625 97.30570220947266 3458.21044921875 111.19286346435547 4384.43798828125 114.54155731201172 3975.875 END IONS BEGIN IONS TITLE=CCMSLIB00006676639 PEPMASS=111.008934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furan_2_carboxylic_acid_urine_neg_rep2_190822194735.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furan_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)O INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=6919.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676639 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676639 SCANS=357 50.03936004638672 3579.280029296875 50.55084991455078 3178.08984375 51.994930267333984 5338.04052734375 52.102413177490234 3285.302978515625 53.49502182006836 3214.740478515625 53.89104461669922 3543.84619140625 53.892784118652344 5426.11962890625 53.895835876464844 6854.0615234375 53.8974494934082 3977.204833984375 53.89974594116211 4695.8994140625 53.90381622314453 9573.1669921875 53.90667724609375 14948.4228515625 53.91082763671875 16073.6845703125 53.91413879394531 25670.40625 53.917144775390625 27361.8828125 53.921871185302734 18799.15234375 53.92390823364258 21040.3125 53.926300048828125 21151.62890625 53.927490234375 20596.32421875 53.930625915527344 32800.28515625 53.93382263183594 19649.685546875 53.935306549072266 22124.0078125 53.939857482910156 29320.73046875 53.94276809692383 21166.26953125 53.94693374633789 30642.41796875 53.949764251708984 15319.943359375 53.95382308959961 9064.439453125 53.95816421508789 12895.6123046875 53.962581634521484 14091.650390625 53.96643829345703 7211.3076171875 53.97014236450195 18400.68359375 53.97310256958008 17147.748046875 53.977783203125 9198.6337890625 53.981651306152344 19278.54296875 53.98454666137695 15175.6953125 53.989166259765625 7937.96875 53.99321365356445 16917.275390625 53.99589157104492 11369.62109375 53.997779846191406 9058.18359375 54.00082015991211 5713.3642578125 54.004722595214844 11783.1064453125 54.00762939453125 9877.9365234375 54.014713287353516 3356.324462890625 54.016510009765625 5790.1630859375 54.01923751831055 6013.04833984375 54.020381927490234 5639.09814453125 54.0279655456543 5034.17138671875 54.031410217285156 4587.02734375 54.0601806640625 4397.533203125 57.71601486206055 3637.95654296875 58.4615478515625 4101.97900390625 60.16944885253906 4081.307861328125 60.49715042114258 3941.155029296875 61.89519500732422 3724.217041015625 64.56248474121094 4519.59619140625 65.3768539428711 3347.26904296875 65.8061294555664 4203.462890625 65.92768859863281 4412.72607421875 67.01924133300781 226271.78125 67.92813873291016 4072.947021484375 69.24051666259766 6461.62353515625 69.24419403076172 10675.62890625 69.24870300292969 13158.810546875 69.25523376464844 7985.28125 69.26042175292969 13827.09375 69.26810455322266 20269.5078125 69.27579498291016 15228.1611328125 69.28170776367188 17405.48046875 69.28598022460938 14774.525390625 69.29206848144531 15318.43359375 69.29654693603516 7199.13427734375 69.30123901367188 8013.796875 69.30908966064453 7317.52783203125 69.31489562988281 10709.41796875 69.32138061523438 7830.65185546875 69.32582092285156 10789.232421875 69.33139038085938 10537.943359375 69.33698272705078 7581.509765625 69.34241485595703 11509.4921875 69.34881591796875 7062.57373046875 69.3565902709961 3568.084716796875 69.35958862304688 6964.58740234375 69.3638916015625 4676.5458984375 69.36583709716797 3911.90625 69.37405395507812 4330.62109375 81.43767547607422 4824.2412109375 82.92665100097656 3744.948486328125 85.37207794189453 4110.78271484375 85.37887573242188 5676.1494140625 85.38593292236328 13218.95703125 85.3922348022461 4278.2626953125 85.39913177490234 5417.0595703125 92.10475158691406 4272.7412109375 92.18663787841797 8996.5546875 92.19303894042969 8948.091796875 92.20526885986328 11611.765625 92.21638488769531 15202.2041015625 92.22962951660156 13984.927734375 92.23737335205078 10277.7587890625 92.24391174316406 9420.09375 92.26007080078125 8927.103515625 92.26734924316406 5799.76708984375 92.27926635742188 5409.47998046875 92.28831481933594 8087.25537109375 92.29895782470703 5399.33349609375 92.30518341064453 7959.53125 92.31376647949219 9088.5302734375 92.32237243652344 4838.0673828125 92.33084106445312 5904.9921875 92.34749603271484 4232.7529296875 92.36566925048828 4253.14794921875 92.3744125366211 4082.6748046875 95.41552734375 4449.0556640625 101.2439193725586 3631.37158203125 104.20478820800781 3635.210205078125 114.17675018310547 4287.76171875 116.20403289794922 3585.423095703125 116.98969268798828 4377.55029296875 118.2811050415039 4244.8525390625 118.81781005859375 4485.20654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676640 PEPMASS=168.030014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676640 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676640 SCANS=488 54.199066162109375 5897.4814453125 54.20124816894531 3615.20556640625 54.20516586303711 10810.7783203125 54.207889556884766 20559.646484375 54.21062088012695 16120.5029296875 54.21269607543945 9380.7841796875 54.21516036987305 8404.3173828125 54.21956253051758 32653.888671875 54.22234344482422 13141.998046875 54.22455596923828 22669.203125 54.2265739440918 14891.58984375 54.2315788269043 21498.37890625 54.235774993896484 23036.4765625 54.238685607910156 13483.595703125 54.24238586425781 19382.49609375 54.2457275390625 9478.2646484375 54.248172760009766 17187.7578125 54.25149917602539 17746.12109375 54.2548942565918 17706.462890625 54.259986877441406 6987.021484375 54.26274871826172 8534.5029296875 54.26637649536133 10061.9150390625 54.27168273925781 18351.150390625 54.27488327026367 6352.7861328125 54.27717971801758 6436.0390625 54.282501220703125 15366.119140625 54.28654479980469 9455.126953125 54.29386901855469 12771.791015625 54.2982292175293 7367.4638671875 54.30302047729492 6834.05517578125 54.305538177490234 9179.9052734375 54.30986404418945 3914.453857421875 54.3137321472168 3839.9228515625 54.3169059753418 8188.43994140625 54.32196044921875 6079.4580078125 54.32855987548828 5531.31884765625 54.33430862426758 4011.6865234375 56.92556381225586 3772.736328125 59.9943733215332 4278.69970703125 67.01911926269531 74510.3984375 67.63401794433594 3627.201904296875 69.62064361572266 6148.568359375 69.62408447265625 6645.01025390625 69.62776184082031 8159.876953125 69.63166046142578 3352.26953125 69.63753509521484 14875.146484375 69.64122772216797 16680.79296875 69.64482879638672 12047.248046875 69.65030670166016 8023.49658203125 69.65493774414062 10217.8671875 69.65733337402344 11935.8984375 69.66168212890625 12804.755859375 69.66529083251953 8110.79736328125 69.6690444946289 3495.38330078125 69.67045593261719 3893.85595703125 69.67583465576172 7643.75732421875 69.68350219726562 11347.390625 69.6884765625 6108.62939453125 69.69605255126953 12468.908203125 69.70838165283203 4734.05126953125 69.71366119384766 14162.123046875 69.72028350830078 5125.92578125 69.73112487792969 9257.6982421875 69.73590087890625 6265.0107421875 69.7474136352539 6002.84765625 69.7643051147461 5829.4541015625 73.28994750976562 3790.769775390625 73.4857177734375 3904.0712890625 77.1076889038086 3861.6455078125 82.79630279541016 3722.53466796875 83.78766632080078 4894.91552734375 84.43475341796875 4535.83837890625 85.29370880126953 5420.60107421875 85.2999038696289 12993.0908203125 85.30765533447266 4653.0556640625 85.31375122070312 6201.76220703125 88.60054779052734 4392.5986328125 92.68975067138672 5133.482421875 92.70410919189453 4369.990234375 92.71038055419922 10742.64453125 92.71559143066406 8289.5146484375 92.72337341308594 11374.8515625 92.73604583740234 11541.748046875 92.74252319335938 3587.70849609375 92.7455062866211 4419.0751953125 92.76392364501953 8583.50390625 92.77474975585938 13985.02734375 92.79521942138672 8178.42431640625 92.82205963134766 10277.6220703125 92.84847259521484 8089.2802734375 92.87439727783203 5841.56884765625 92.92855072021484 4174.66455078125 93.25094604492188 4124.84912109375 94.86036682128906 4329.916015625 100.00393676757812 31196.3828125 110.36605834960938 3499.022216796875 112.24203491210938 3725.798095703125 113.78526306152344 3612.271240234375 124.04041290283203 280131.21875 129.49453735351562 5131.69287109375 129.50424194335938 5088.830078125 129.51806640625 8368.1025390625 129.55029296875 5895.96533203125 129.56236267089844 5094.5927734375 129.56825256347656 4179.87744140625 129.5796356201172 9990.9814453125 129.60755920410156 5015.71875 129.61671447753906 4980.75146484375 129.65138244628906 4996.35400390625 129.66079711914062 4900.6474609375 137.12245178222656 4575.02001953125 138.01956176757812 14564.443359375 141.33282470703125 5047.0224609375 143.25637817382812 3867.370849609375 144.1966552734375 3663.909912109375 150.01736450195312 4139.9111328125 154.38095092773438 3949.9775390625 173.38229370117188 4924.7314453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676641 PEPMASS=337.066956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676641 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676641 SCANS=382 84.15750122070312 3686.56103515625 85.29462432861328 9076.55078125 86.49935913085938 5368.94921875 92.7103042602539 5883.880859375 92.71595001220703 6603.65380859375 92.7255859375 6074.5751953125 92.73397827148438 8246.5859375 92.73959350585938 13778.8681640625 92.75038146972656 6107.45849609375 92.75225830078125 6153.65185546875 92.76252746582031 6312.2626953125 92.77379608154297 5192.9873046875 92.79044342041016 13639.29296875 92.80561065673828 6325.39794921875 92.81620788574219 5572.52734375 92.83118438720703 5624.95751953125 92.83692169189453 3419.240234375 92.8478775024414 6670.134765625 92.85871887207031 4161.447265625 92.86392211914062 4967.95068359375 92.87366485595703 5258.814453125 92.8865737915039 4768.134765625 92.89751434326172 4980.50927734375 92.91007232666016 6463.791015625 92.92732238769531 3792.476806640625 92.93278503417969 3328.843994140625 102.90269470214844 3661.146728515625 104.09056854248047 3585.220947265625 112.0741958618164 5463.20068359375 115.73829650878906 3771.337646484375 116.56871032714844 4223.572265625 117.64341735839844 3845.62451171875 129.5093994140625 5496.591796875 129.5215606689453 12555.7099609375 129.5645751953125 5673.97705078125 129.5827178955078 8172.5458984375 129.59384155273438 3984.761474609375 129.6029815673828 6206.58740234375 129.62689208984375 6552.45703125 129.6818389892578 3855.30224609375 133.70855712890625 5038.0087890625 157.24769592285156 5261.92431640625 163.8047637939453 4020.836669921875 168.0299530029297 627743.3125 178.8338165283203 5027.4599609375 192.09703063964844 8886.287109375 193.45809936523438 7533.58642578125 193.47666931152344 11523.140625 193.55023193359375 7991.5078125 193.57177734375 8172.6923828125 193.5887451171875 5226.3935546875 193.63845825195312 9531.404296875 193.65994262695312 4487.39013671875 193.71884155273438 7506.51708984375 193.7422332763672 7761.931640625 193.794189453125 6632.50732421875 193.81939697265625 4949.7568359375 199.35256958007812 7062.0751953125 200.20518493652344 7909.70166015625 206.4095001220703 6299.41455078125 225.35145568847656 3747.455810546875 232.26405334472656 3941.796142578125 270.8854675292969 10545.337890625 273.60662841796875 5696.1083984375 283.8616638183594 15309.8857421875 289.9091491699219 3821.2255859375 319.9396667480469 8997.0966796875 320.12884521484375 4581.8017578125 333.9402160644531 4407.4052734375 340.97467041015625 4755.2890625 340.9851379394531 4727.53466796875 341.05828857421875 5429.8603515625 341.15850830078125 17369.818359375 341.2005615234375 21344.27734375 341.23974609375 7532.640625 341.2715148925781 4536.52197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676642 PEPMASS=359.049042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676642 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676642 SCANS=385 85.28340911865234 3670.2763671875 85.29081726074219 5177.9677734375 85.29605865478516 11898.236328125 89.53516387939453 4065.0888671875 92.7181167602539 3715.38818359375 92.72702026367188 4973.5791015625 92.74859619140625 10729.2373046875 92.75431823730469 11851.61328125 92.76614379882812 10872.1494140625 92.77300262451172 7883.92626953125 92.79605102539062 8018.41357421875 92.808837890625 9495.740234375 92.8171157836914 10026.16796875 92.82264709472656 3317.665283203125 92.82927703857422 9250.056640625 92.84327697753906 4707.02734375 92.8556137084961 8815.095703125 92.87751007080078 5218.908203125 92.90431213378906 4766.42529296875 95.12651062011719 4556.10205078125 129.5384521484375 7831.04296875 129.54437255859375 7619.3193359375 129.56117248535156 8268.32421875 129.57423400878906 6450.57080078125 129.5800018310547 4594.23583984375 129.5913848876953 4653.90869140625 129.60269165039062 6091.5029296875 129.61526489257812 7817.17431640625 129.6294403076172 8061.47900390625 129.66053771972656 6667.50244140625 129.70603942871094 5421.62548828125 131.0917510986328 5412.9765625 131.4302978515625 3727.668212890625 145.23985290527344 3968.40673828125 168.03005981445312 607814.9375 172.62142944335938 4125.4384765625 190.0111083984375 4934.638671875 192.09617614746094 6134.396484375 193.46156311035156 4885.04736328125 193.50616455078125 8789.2890625 193.5330352783203 9886.443359375 193.57534790039062 7725.20654296875 193.6088104248047 7917.04443359375 193.62403869628906 4986.22119140625 193.6439666748047 7775.1318359375 193.67091369628906 7302.69873046875 193.6919708251953 8418.44140625 193.7145233154297 6705.1474609375 193.79266357421875 8142.56494140625 193.87332153320312 3888.468994140625 199.35357666015625 5422.52099609375 200.2042694091797 7940.1259765625 232.29266357421875 4167.73193359375 232.50668334960938 3651.547119140625 261.2347412109375 6945.7529296875 270.885986328125 10505.98828125 283.8634948730469 20535.921875 293.7502746582031 3962.85888671875 320.00360107421875 6658.21826171875 320.1339416503906 4287.38134765625 320.18927001953125 6395.75830078125 329.82696533203125 4572.28955078125 341.1813659667969 26046.267578125 341.30096435546875 5265.26220703125 353.8120422363281 14776.2763671875 368.5742492675781 3714.333251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676643 PEPMASS=168.029984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676643 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676643 SCANS=452 54.29975509643555 3832.724365234375 54.302486419677734 7623.88720703125 54.30580520629883 10408.3154296875 54.308292388916016 10520.4482421875 54.3107795715332 8868.6357421875 54.31379699707031 12826.2685546875 54.31748580932617 18941.244140625 54.319793701171875 20979.2734375 54.32229995727539 11273.93359375 54.32406997680664 18052.23046875 54.32747268676758 15346.037109375 54.33008575439453 18737.564453125 54.331024169921875 18239.84375 54.336280822753906 16846.6875 54.34111022949219 20015.966796875 54.3469123840332 10482.03515625 54.351470947265625 19705.669921875 54.35298156738281 23041.29296875 54.35789108276367 17746.232421875 54.36128616333008 9528.458984375 54.36616134643555 16354.736328125 54.36971664428711 15066.7197265625 54.37419128417969 14265.4677734375 54.37766647338867 11327.2705078125 54.380035400390625 4489.205078125 54.382781982421875 12674.6455078125 54.38627243041992 9975.95703125 54.391700744628906 8358.931640625 54.39438247680664 15925.9580078125 54.39838409423828 6468.6103515625 54.405826568603516 16108.603515625 54.4150390625 6990.23681640625 54.41759490966797 10882.2109375 54.42146682739258 5103.5205078125 54.42686080932617 8282.2919921875 54.42935562133789 7905.0576171875 54.433284759521484 5512.67578125 54.44062805175781 6487.65625 54.460662841796875 5133.5673828125 63.531761169433594 4074.4345703125 65.30342864990234 5069.5087890625 67.01911926269531 114259.453125 69.75535583496094 6879.046875 69.76081848144531 6150.2607421875 69.7647933959961 10241.6484375 69.76834869384766 7852.99169921875 69.77174377441406 9151.54296875 69.77689361572266 7402.04150390625 69.78233337402344 16721.548828125 69.78961944580078 14175.322265625 69.80779266357422 11237.71484375 69.81698608398438 13118.6279296875 69.82091522216797 8453.935546875 69.82568359375 5701.45947265625 69.83283996582031 9005.1572265625 69.84226989746094 7452.740234375 69.85319519042969 7870.61865234375 69.85946655273438 3829.39111328125 69.8646240234375 5451.62890625 69.869140625 7087.9267578125 69.8859634399414 5123.53271484375 69.92111206054688 4515.2265625 81.85252380371094 4065.0361328125 85.27820587158203 5244.751953125 85.28447723388672 13527.7783203125 85.29742431640625 7587.638671875 88.5953369140625 5516.0390625 91.68766021728516 3810.61328125 92.0144271850586 8467.814453125 92.86334991455078 4046.7421875 92.86919403076172 4281.84912109375 92.87808990478516 6370.35693359375 92.8876953125 4590.98486328125 92.90293884277344 12753.24609375 92.91246032714844 7934.90771484375 92.92355346679688 4600.75390625 92.93307495117188 8958.47265625 92.95178985595703 11520.7705078125 92.96560668945312 5458.92919921875 92.97977447509766 5816.22900390625 92.99176025390625 5819.3720703125 92.99869537353516 6567.73193359375 93.00716400146484 5668.4140625 93.02193450927734 3672.199951171875 93.02571105957031 3496.30126953125 93.0515365600586 4464.6083984375 100.00422668457031 35013.48828125 117.95458984375 4206.9833984375 124.04045104980469 406505.84375 124.11865997314453 4088.32080078125 129.7014617919922 4670.9228515625 129.74578857421875 9152.9111328125 129.75421142578125 8545.85546875 129.7920379638672 8589.181640625 129.8081512451172 5633.787109375 129.81858825683594 4258.4794921875 129.82643127441406 4233.5478515625 129.83859252929688 7980.0595703125 129.85707092285156 4616.8935546875 129.89797973632812 4356.7900390625 129.9043731689453 4140.9072265625 129.94468688964844 4729.720703125 138.01934814453125 11584.232421875 150.0188751220703 7908.4873046875 156.87120056152344 3796.177490234375 162.7386474609375 4806.724609375 167.18551635742188 5236.64111328125 173.83102416992188 4321.810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676644 PEPMASS=359.048706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676644 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676644 SCANS=372 85.28242492675781 12624.2529296875 85.2951889038086 4922.00537109375 86.6606216430664 3982.652099609375 92.87913513183594 5816.28955078125 92.89956665039062 7230.830078125 92.90560150146484 12425.65234375 92.91085052490234 5949.2197265625 92.91889190673828 6212.83447265625 92.93276977539062 4674.77294921875 92.93684387207031 6635.4609375 92.943603515625 8916.7265625 92.94923400878906 5323.298828125 92.95360565185547 4179.48779296875 92.95840454101562 8258.853515625 92.9647445678711 6637.9765625 92.97442626953125 9993.294921875 93.00154876708984 8307.7314453125 93.01139068603516 4813.4658203125 93.02889251708984 5064.29931640625 93.0413818359375 5137.08203125 93.06462097167969 5489.46728515625 93.08336639404297 4247.60302734375 103.83527374267578 3779.561279296875 111.94100952148438 5193.20654296875 129.74844360351562 8294.50390625 129.75518798828125 9750.240234375 129.80039978027344 10108.0595703125 129.81103515625 5600.35791015625 129.83502197265625 11748.4111328125 129.8522491455078 7818.177734375 129.86932373046875 6293.94873046875 129.91220092773438 5610.654296875 129.9276885986328 3663.7373046875 129.95440673828125 4622.3681640625 133.5491485595703 3925.0419921875 133.58786010742188 3698.4833984375 136.43345642089844 3806.426025390625 153.35751342773438 3956.468017578125 161.97093200683594 4202.77392578125 162.87423706054688 4157.03369140625 165.98849487304688 3936.041748046875 166.31597900390625 3843.7138671875 168.02996826171875 456924.0625 179.83367919921875 3989.163330078125 182.1193389892578 3594.083740234375 190.0107421875 6470.599609375 191.10025024414062 4122.42822265625 192.11233520507812 8468.1513671875 193.80470275878906 8711.4521484375 193.82354736328125 7085.8134765625 193.8885498046875 12275.3759765625 193.92889404296875 4531.2890625 193.95065307617188 9126.1416015625 193.97988891601562 7472.99365234375 193.99603271484375 4547.8818359375 194.01388549804688 5519.40771484375 194.07772827148438 6004.689453125 194.0935516357422 10421.693359375 194.1331024169922 3865.0810546875 194.17323303222656 5523.53173828125 199.6446990966797 4748.4140625 200.185302734375 10696.4306640625 206.39724731445312 7153.15771484375 249.14500427246094 3778.99365234375 250.68240356445312 4250.3447265625 261.2219543457031 6284.55517578125 264.83642578125 3815.301025390625 270.9083557128906 9871.4599609375 280.26568603515625 3388.164306640625 281.3625183105469 4486.53662109375 283.86248779296875 17179.81640625 309.01300048828125 4729.705078125 320.51373291015625 5600.1982421875 320.7134094238281 8756.140625 325.5852355957031 4145.0869140625 341.0855407714844 5072.0859375 341.1299133300781 26545.61328125 341.18597412109375 7797.54296875 353.84222412109375 12671.998046875 359.23187255859375 4102.12060546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676645 PEPMASS=168.029999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676645 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676645 SCANS=395 52.750186920166016 10610.8525390625 54.494598388671875 28554.494140625 54.506324768066406 75274.96875 54.510009765625 23509.744140625 54.514488220214844 21165.771484375 54.51802444458008 72016.9140625 54.52234649658203 30584.505859375 54.52640151977539 28700.423828125 54.52977752685547 53129.7265625 54.533206939697266 26932.76171875 54.539642333984375 32764.349609375 54.54113006591797 36533.125 54.54739761352539 53394.9453125 54.551239013671875 40300.40234375 54.553524017333984 31797.251953125 54.559959411621094 24273.619140625 54.56452560424805 46555.69921875 54.56808090209961 15568.322265625 54.57225799560547 42184.71875 54.576114654541016 21276.857421875 54.58350372314453 30986.5859375 54.5869026184082 25733.154296875 54.59020233154297 22034.646484375 54.59640884399414 20333.53515625 54.59848403930664 21232.56640625 54.60204315185547 16998.759765625 54.607879638671875 10341.8720703125 54.610599517822266 23947.609375 54.61418151855469 17159.095703125 54.62241744995117 22175.080078125 54.624794006347656 18408.73828125 54.63372039794922 14029.8310546875 54.63764190673828 13679.7021484375 57.339698791503906 9126.39453125 57.85023880004883 12344.40625 57.99373245239258 30065.201171875 62.15385437011719 11929.6103515625 65.00358581542969 28022.146484375 66.01082611083984 12247.2666015625 67.01914978027344 2843465.0 68.01427459716797 27717.3671875 68.67369079589844 9422.14453125 69.98736572265625 11267.544921875 70.00653076171875 37235.7890625 70.02122497558594 37287.81640625 70.02385711669922 43504.32421875 70.0296859741211 19660.333984375 70.03524017333984 10815.240234375 70.04096221923828 14484.8193359375 70.05184936523438 13378.958984375 70.05816650390625 42855.5859375 70.06137084960938 26224.916015625 70.07261657714844 24278.892578125 70.07754516601562 21732.138671875 70.08061981201172 14346.5498046875 70.08995819091797 22710.0859375 70.0947265625 20859.8359375 70.10102844238281 9856.1923828125 70.10414123535156 12554.5400390625 70.1124267578125 14762.798828125 70.12081909179688 18448.484375 70.13726806640625 18430.970703125 70.70442962646484 10455.6572265625 80.05071258544922 64486.1484375 84.14672088623047 9427.0283203125 85.28657531738281 16731.767578125 85.29354858398438 37878.83203125 92.01435852050781 234906.3125 92.9989242553711 13879.9892578125 93.19407653808594 19372.85546875 93.22061157226562 32939.1171875 93.22406768798828 32820.91015625 93.23314666748047 14482.3017578125 93.26858520507812 24595.96875 93.27246856689453 33310.95703125 93.29241180419922 13938.7568359375 93.3023910522461 20484.02734375 93.32222747802734 18683.962890625 93.33655548095703 11806.044921875 93.3636474609375 14206.583984375 93.38935089111328 8995.267578125 95.0140151977539 46304.26953125 96.04559326171875 49315.82421875 100.0041275024414 1168967.375 111.0089340209961 30906.712890625 123.9465103149414 15726.078125 123.95142364501953 15256.7861328125 123.95928955078125 17553.1953125 123.96475982666016 12779.9560546875 123.9719467163086 20023.134765625 123.9805908203125 23785.03125 123.9885025024414 31720.556640625 123.99706268310547 33418.69140625 124.00526428222656 40865.28125 124.01411437988281 42412.66796875 124.02210235595703 56675.65625 124.02630615234375 48763.05859375 124.04046630859375 9698474.0 124.05650329589844 50010.453125 124.06366729736328 44537.9921875 124.06840515136719 38056.01171875 124.07211303710938 38014.484375 124.08036041259766 32197.107421875 124.08861541748047 37355.0859375 124.09690856933594 19887.94921875 124.10551452636719 18558.384765625 124.10997772216797 17787.73046875 124.1181869506836 17165.59375 124.13007354736328 14637.603515625 124.13504028320312 11783.7646484375 130.1941375732422 27388.880859375 130.20077514648438 28196.154296875 130.2381591796875 14660.21484375 130.24493408203125 15107.6728515625 130.25587463378906 16511.3671875 130.28050231933594 25190.560546875 130.3000030517578 14806.4912109375 130.33004760742188 15041.6171875 138.01963806152344 340989.84375 150.0196533203125 196780.5625 159.92491149902344 9702.0927734375 168.0301971435547 247058.90625 END IONS BEGIN IONS TITLE=CCMSLIB00006676646 PEPMASS=337.067108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676646 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676646 SCANS=379 83.16040802001953 4647.6767578125 84.57447052001953 4482.46533203125 85.294189453125 15331.2392578125 89.27236938476562 4339.8984375 93.17682647705078 7652.162109375 93.18001556396484 7813.96826171875 93.1849136352539 7084.310546875 93.19013214111328 8448.5439453125 93.19986724853516 11333.4599609375 93.21646118164062 5470.80859375 93.2247543334961 8310.3125 93.23021697998047 7523.705078125 93.23833465576172 8917.7734375 93.26544189453125 3507.46484375 93.28343963623047 7939.6728515625 93.29469299316406 5418.66552734375 93.29918670654297 4590.1669921875 93.3089599609375 6245.38525390625 93.32173919677734 4160.55712890625 93.32603454589844 7834.30859375 103.2445068359375 3680.12255859375 115.1762924194336 4232.470703125 124.04048919677734 14849.693359375 130.1500244140625 7015.0048828125 130.19419860839844 11619.55078125 130.2030029296875 5936.375 130.22882080078125 12205.52734375 130.24600219726562 5003.3466796875 130.25982666015625 4221.80712890625 130.27577209472656 5637.38134765625 130.3180694580078 5033.32373046875 130.3507080078125 4139.2705078125 130.6332550048828 3659.4287109375 138.2611083984375 4174.76904296875 164.97547912597656 4259.7197265625 165.32748413085938 4307.326171875 167.9551239013672 10295.642578125 167.96107482910156 17708.99609375 167.9685516357422 10282.4853515625 167.9743194580078 17914.16015625 167.9810028076172 21244.712890625 167.9879913330078 18335.998046875 167.9942169189453 30137.59375 168.00094604492188 17869.998046875 168.00698852539062 23902.646484375 168.02996826171875 3812837.25 168.0540771484375 20405.103515625 168.05982971191406 31553.873046875 168.0667266845703 20244.79296875 168.07298278808594 22292.021484375 168.08668518066406 14524.6552734375 168.0926971435547 18303.8125 192.07916259765625 5812.4794921875 194.3982391357422 8757.3681640625 194.4464569091797 6150.85205078125 194.47779846191406 15100.759765625 194.5050811767578 3601.378173828125 194.51596069335938 5613.13623046875 194.5397186279297 9002.9892578125 194.5706329345703 7458.99072265625 194.6054229736328 5873.0283203125 194.6812286376953 6834.45849609375 194.7411346435547 4482.56689453125 194.78445434570312 3768.218505859375 194.84933471679688 3559.521484375 199.3170928955078 5703.7802734375 200.16867065429688 10030.4404296875 216.2733612060547 4192.7197265625 242.49522399902344 3433.906982421875 243.28419494628906 3528.048828125 250.0791473388672 4947.13037109375 261.2269287109375 6112.2021484375 270.8703308105469 7042.01513671875 282.8936462402344 3373.249755859375 283.86419677734375 16384.767578125 300.9446716308594 4516.4580078125 310.1944885253906 4472.75048828125 321.4706726074219 5998.8974609375 321.6784973144531 7290.81201171875 321.86065673828125 4945.77099609375 341.0655517578125 5046.25146484375 341.171875 24583.208984375 349.0342102050781 5328.69091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676647 PEPMASS=359.048859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676647 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676647 SCANS=384 85.2901382446289 17216.64453125 88.02816009521484 4197.77490234375 88.58666229248047 4548.8427734375 93.16439819335938 4458.19677734375 93.17837524414062 11008.4599609375 93.18955993652344 6807.22607421875 93.19477081298828 6066.25244140625 93.20069885253906 11167.7138671875 93.20367431640625 9526.3642578125 93.21957397460938 6134.9873046875 93.22908782958984 8716.8876953125 93.24203491210938 8265.4326171875 93.2553482055664 7811.5849609375 93.28204345703125 10476.345703125 93.29498291015625 4993.55810546875 93.31097412109375 5173.43701171875 93.32041931152344 4669.54052734375 93.36390686035156 3490.76953125 102.59100341796875 4060.02197265625 103.50983428955078 3823.0576171875 104.41278839111328 4003.8427734375 107.94825744628906 3786.994140625 111.91255950927734 3719.455322265625 123.56897735595703 4166.0390625 130.15296936035156 4569.43701171875 130.1693572998047 9981.892578125 130.1956787109375 5547.12841796875 130.20779418945312 5959.4345703125 130.2379913330078 6743.48046875 130.2581329345703 8262.7783203125 130.3031768798828 5239.89697265625 130.3116912841797 4742.40478515625 130.34376525878906 4867.54833984375 132.6568603515625 4363.20263671875 156.50411987304688 4110.93408203125 157.25991821289062 5942.45703125 168.02999877929688 689919.8125 187.5995635986328 4274.5703125 190.01141357421875 7050.2470703125 192.10781860351562 8091.02197265625 194.220703125 3603.3857421875 194.35887145996094 3891.658203125 194.42576599121094 5717.291015625 194.4416046142578 10424.0166015625 194.4747772216797 8243.66796875 194.5111541748047 7417.57275390625 194.5313720703125 8274.224609375 194.59573364257812 13035.056640625 194.67478942871094 11896.24609375 194.7586669921875 5984.3447265625 194.83470153808594 5192.07861328125 199.31991577148438 6717.5458984375 200.17141723632812 7825.9921875 206.37220764160156 3488.70654296875 206.40484619140625 4262.779296875 214.02566528320312 4236.9453125 217.77597045898438 3808.948486328125 261.2300720214844 8486.0830078125 270.900634765625 8351.521484375 277.7218322753906 3717.77294921875 280.23638916015625 4005.186279296875 280.89141845703125 4366.7431640625 283.8635559082031 16840.361328125 321.69873046875 5743.78076171875 335.7593078613281 4326.72412109375 340.7499694824219 5021.13818359375 341.1605224609375 30600.3359375 341.20123291015625 8888.5859375 341.2727966308594 4966.84033203125 353.8327941894531 11524.4443359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676648 PEPMASS=168.030487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676648 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676648 SCANS=382 54.765865325927734 14316.1572265625 54.776527404785156 32852.51953125 54.78154754638672 15263.45703125 54.783424377441406 20374.59375 54.79045104980469 35123.25390625 54.792945861816406 24080.982421875 54.79559326171875 31318.2265625 54.79801559448242 37278.1640625 54.80029296875 17856.16796875 54.80303192138672 13902.494140625 54.80852508544922 23527.05859375 54.81081008911133 20997.837890625 54.81386184692383 20076.46484375 54.81648635864258 15551.9443359375 54.823001861572266 33922.60546875 54.82685089111328 26955.076171875 54.83037567138672 12669.634765625 54.834571838378906 29095.53125 54.83871078491211 17455.41015625 54.84568405151367 17935.240234375 54.84752655029297 12122.794921875 54.85082244873047 10393.1533203125 54.853240966796875 9755.8251953125 54.85734939575195 16612.61328125 54.860233306884766 19538.806640625 54.86507797241211 14729.0 54.869239807128906 9887.341796875 54.87233352661133 16993.56640625 54.87654113769531 14694.068359375 54.884124755859375 12160.0458984375 54.88618087768555 9896.103515625 54.88854217529297 8563.6416015625 54.8955192565918 6487.609375 54.89812469482422 5801.06982421875 54.910823822021484 6420.40283203125 57.993865966796875 17177.0 65.88094329833984 6688.701171875 66.89744567871094 7500.544921875 67.01927947998047 1479437.75 70.33617401123047 7424.24853515625 70.3492431640625 10897.0869140625 70.35433959960938 18489.794921875 70.36365509033203 7224.0859375 70.36566162109375 7468.10986328125 70.37153625488281 29513.6484375 70.37877655029297 18346.865234375 70.38562774658203 23093.9609375 70.39478302001953 12164.3759765625 70.3979263305664 18145.771484375 70.40570831298828 12424.2158203125 70.40972900390625 9242.5341796875 70.41899871826172 27971.392578125 70.42449188232422 14059.9638671875 70.43748474121094 16599.99609375 70.4487075805664 8980.013671875 70.45136260986328 5600.01708984375 70.45539093017578 15510.7783203125 70.46595001220703 9147.0791015625 70.4683609008789 6715.56640625 70.47306823730469 13510.0927734375 70.490478515625 8165.17919921875 70.49174499511719 8367.9111328125 70.50778198242188 6960.79541015625 74.87335968017578 5978.76708984375 80.0510025024414 30687.736328125 81.61480712890625 6061.4248046875 84.19261932373047 7043.91552734375 85.29421997070312 12219.4375 85.29984283447266 17024.130859375 88.53485870361328 8077.0791015625 90.47496795654297 6244.15478515625 90.62735748291016 5960.26806640625 92.01460266113281 104002.0390625 93.65543365478516 7521.52587890625 93.66102600097656 8942.892578125 93.68083953857422 10091.33203125 93.6868667602539 24585.931640625 93.6984634399414 14552.19140625 93.70535278320312 13126.2763671875 93.71382904052734 15170.3701171875 93.73468017578125 8455.404296875 93.7424545288086 10897.8798828125 93.75098419189453 15631.6005859375 93.75712585449219 10945.3701171875 93.76336669921875 9793.2900390625 93.78564453125 8109.64404296875 93.81576538085938 8223.07421875 93.8282470703125 11392.0458984375 95.01422882080078 31810.841796875 95.28034210205078 5466.9033203125 96.04583740234375 29060.16015625 100.00433349609375 565824.6875 106.72173309326172 7574.65234375 111.00938415527344 10871.5361328125 123.9674301147461 8777.8828125 123.9725112915039 9537.0673828125 123.9770736694336 8296.9833984375 123.98497009277344 11050.962890625 123.98944091796875 12317.4892578125 123.99740600585938 13610.310546875 124.00193786621094 15002.0654296875 124.0098876953125 20038.013671875 124.01468658447266 21982.732421875 124.02608489990234 28093.8828125 124.04071807861328 4938295.0 124.0571517944336 24363.8046875 124.0639419555664 26897.611328125 124.07161712646484 21380.521484375 124.07674407958984 18213.88671875 124.08116912841797 14184.4267578125 124.08855438232422 13753.162109375 124.09415435791016 10474.0869140625 124.09766387939453 10848.0869140625 124.10200500488281 9162.32421875 124.10657501220703 7149.41748046875 124.11399841308594 9556.56640625 124.12183380126953 7231.18994140625 124.12689208984375 8467.8095703125 129.5760498046875 6580.2705078125 130.5945587158203 6926.251953125 130.84608459472656 12593.1162109375 130.86203002929688 10814.9150390625 130.90638732910156 7588.15380859375 130.91973876953125 13011.5927734375 130.93359375 8050.87353515625 130.96478271484375 8861.4130859375 131.01466369628906 7772.65283203125 131.2143096923828 6965.91064453125 138.01991271972656 154209.015625 150.0199737548828 112224.4609375 167.98167419433594 24172.076171875 167.98782348632812 36575.2578125 167.9949493408203 29468.34765625 168.0010986328125 37585.90234375 168.007568359375 32346.12890625 168.03045654296875 5482875.5 168.05418395996094 29512.8046875 168.0602569580078 36695.28515625 168.08035278320312 24633.248046875 168.086669921875 25162.84765625 168.15310668945312 10951.1259765625 168.15916442871094 12931.7392578125 169.0330352783203 8709.9423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676649 PEPMASS=337.067932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676649 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676649 SCANS=358 80.9603500366211 4150.07666015625 85.28075408935547 4671.2451171875 85.28561401367188 10858.203125 85.2987289428711 5445.69140625 88.53396606445312 5834.6611328125 88.93927001953125 3521.3408203125 93.68902587890625 3906.669921875 93.69358825683594 5040.53955078125 93.70423126220703 4920.2177734375 93.70956420898438 11534.10546875 93.71839904785156 6296.9072265625 93.7246322631836 5510.875 93.73604583740234 12862.1337890625 93.74252319335938 7665.8515625 93.76006317138672 5293.18994140625 93.76921844482422 8963.7705078125 93.78227233886719 6762.03466796875 93.79485321044922 7876.67138671875 93.79957580566406 5069.419921875 93.8209457397461 5010.3974609375 93.83859252929688 4272.68505859375 93.85460662841797 6408.41162109375 93.90874481201172 4239.81640625 97.90796661376953 3702.832763671875 99.51342010498047 3448.854736328125 99.51790618896484 3389.2412109375 100.46027374267578 3957.828125 124.04037475585938 14414.08203125 130.86947631835938 5152.99267578125 130.87890625 4727.84814453125 130.9130859375 9746.171875 130.9272003173828 5203.14599609375 130.96986389160156 6196.9189453125 130.97512817382812 5499.69921875 131.02125549316406 7825.77734375 131.06967163085938 4982.69140625 134.34458923339844 3816.45458984375 139.5660400390625 4149.65869140625 157.3365936279297 4607.03369140625 167.98179626464844 12924.4560546875 167.9878387451172 20130.6640625 167.99478149414062 15998.984375 168.00119018554688 19008.751953125 168.00775146484375 16966.2421875 168.0303497314453 3120339.0 168.0540008544922 15564.2705078125 168.0604705810547 21695.1796875 168.06675720214844 20746.68359375 168.07394409179688 14452.2275390625 168.08006286621094 18012.685546875 168.10015869140625 10272.5576171875 168.10629272460938 11815.4970703125 190.96571350097656 4032.84228515625 190.98886108398438 3602.759765625 190.9974365234375 3621.373291015625 191.0417938232422 7374.58544921875 191.10150146484375 42672.91796875 191.18519592285156 6657.14501953125 191.21371459960938 5375.16748046875 191.23324584960938 4659.69287109375 191.25389099121094 4160.33544921875 192.2412567138672 4754.63623046875 195.4811553955078 4865.19140625 195.5045166015625 8865.9423828125 195.52767944335938 7782.43896484375 195.55770874023438 12619.130859375 195.61248779296875 10075.3095703125 195.63365173339844 8163.7900390625 195.66220092773438 5382.3603515625 195.6815643310547 8298.869140625 195.71617126464844 7121.97119140625 195.7422637939453 4989.453125 195.76101684570312 7510.13818359375 197.44361877441406 3871.929931640625 199.203857421875 6663.66552734375 200.02081298828125 8239.6865234375 206.26942443847656 7749.10302734375 206.31451416015625 4355.45751953125 214.19708251953125 4875.6044921875 261.0578308105469 5448.2705078125 271.0857849121094 7161.91845703125 283.8636169433594 19394.740234375 283.9674072265625 6157.5390625 323.3463439941406 6639.861328125 323.4872741699219 4646.21142578125 323.5746154785156 4485.24072265625 340.976806640625 10606.5498046875 341.05517578125 3956.88037109375 341.1002197265625 5449.6181640625 341.14312744140625 22631.296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676650 PEPMASS=359.049957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676650 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676650 SCANS=366 85.27426147460938 6262.02880859375 85.28816223144531 16176.0 93.66797637939453 6203.77490234375 93.67544555664062 6007.283203125 93.68610382080078 5608.47802734375 93.69473266601562 8548.8310546875 93.70062255859375 11970.1220703125 93.71208953857422 10398.958984375 93.72109985351562 6129.63623046875 93.72636413574219 7629.06689453125 93.73542785644531 4392.30419921875 93.753173828125 8578.0087890625 93.76690673828125 7216.67529296875 93.77821350097656 6746.0068359375 93.80389404296875 6773.30810546875 93.83783721923828 5161.0908203125 93.8423843383789 4837.22119140625 96.46353912353516 3375.052490234375 104.319580078125 3874.79052734375 120.50277709960938 4163.2451171875 124.04084014892578 7324.7529296875 130.809814453125 3951.869140625 130.858154296875 8971.7265625 130.86859130859375 7980.5625 130.88543701171875 7087.08544921875 130.89315795898438 4853.4208984375 130.90115356445312 4248.1669921875 130.9451904296875 9003.779296875 130.96942138671875 4886.830078125 130.97811889648438 5130.15087890625 130.99717712402344 5851.6728515625 131.0377960205078 5848.8779296875 136.3971710205078 3497.213134765625 149.2881622314453 3945.568115234375 168.0303955078125 629508.875 174.39895629882812 3763.553955078125 190.01235961914062 8315.099609375 192.1195526123047 4633.3115234375 192.2708740234375 5683.8232421875 195.47189331054688 9248.5205078125 195.4855499267578 10366.099609375 195.5038299560547 7261.4697265625 195.52857971191406 5454.001953125 195.5547332763672 4817.734375 195.56764221191406 6370.19775390625 195.58689880371094 8536.4755859375 195.61123657226562 7234.8310546875 195.6412353515625 10705.9169921875 195.67764282226562 3808.31689453125 195.705322265625 7377.5126953125 195.78277587890625 6140.31787109375 199.20327758789062 6832.30126953125 200.0193328857422 8541.4091796875 206.2794647216797 5815.31298828125 239.563720703125 4028.75830078125 256.0292663574219 3857.8046875 261.072509765625 10268.4619140625 271.1291809082031 6539.7373046875 273.6111145019531 4890.5126953125 283.86273193359375 19161.724609375 312.5687561035156 4438.86279296875 323.1038818359375 5393.857421875 323.2765197753906 7809.5625 323.4312744140625 6367.03662109375 323.5042419433594 5094.87109375 340.9934387207031 10296.6328125 341.15325927734375 28860.560546875 341.2666931152344 4621.72802734375 354.0699157714844 4907.19091796875 354.12396240234375 8521.9169921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676651 PEPMASS=168.030518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676651 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676651 SCANS=383 54.85862350463867 6145.89697265625 54.862369537353516 10722.01953125 54.865604400634766 13726.5302734375 54.870948791503906 12937.9443359375 54.87420654296875 20251.1796875 54.87705993652344 24778.33984375 54.88389205932617 14967.1298828125 54.88780212402344 14526.392578125 54.89072799682617 8404.3720703125 54.89550018310547 24725.576171875 54.89740753173828 22779.384765625 54.901206970214844 10543.5068359375 54.90631866455078 17907.529296875 54.90935516357422 20812.806640625 54.91365432739258 13268.5419921875 54.91730499267578 16270.107421875 54.91986846923828 6886.7119140625 54.92232131958008 8260.185546875 54.9244384765625 8815.517578125 54.926265716552734 9501.0302734375 54.92848587036133 7098.943359375 54.92995834350586 5890.14404296875 54.932918548583984 10399.634765625 54.936363220214844 12706.7568359375 54.93728256225586 12848.701171875 54.94052505493164 7257.033203125 54.94355392456055 5603.232421875 54.94501876831055 5405.6328125 54.94916534423828 8863.7294921875 54.95009994506836 8775.5322265625 54.95304870605469 8464.9716796875 54.95549774169922 7539.36279296875 54.95912170410156 9050.15234375 54.96193313598633 9161.2265625 54.96508026123047 7251.65283203125 54.96752166748047 6554.29736328125 54.97062301635742 7301.3310546875 54.973716735839844 6090.984375 54.976837158203125 5494.5322265625 54.9856071472168 5859.771484375 55.22210693359375 4015.891357421875 55.6978874206543 3620.61328125 56.67107009887695 4302.65576171875 57.99370574951172 12037.0947265625 59.74129104614258 4050.259765625 65.00366973876953 8730.4013671875 65.92227935791016 3775.27880859375 67.01931762695312 991559.75 67.02582550048828 3763.80126953125 68.01444244384766 8888.5283203125 70.46563720703125 5558.49267578125 70.46861267089844 4167.93798828125 70.47766876220703 7931.22021484375 70.48206329345703 16324.2216796875 70.48633575439453 10116.0498046875 70.50230407714844 9947.5576171875 70.50979614257812 13819.978515625 70.51627349853516 9092.2880859375 70.5242919921875 14110.21875 70.52963256835938 9090.45703125 70.53873443603516 6309.30029296875 70.54181671142578 9916.9404296875 70.54595184326172 7145.99072265625 70.54948425292969 4397.0146484375 70.55241394042969 7038.029296875 70.55517578125 3739.214111328125 70.56230163574219 7036.1142578125 70.57056427001953 10474.240234375 70.5790023803711 6457.4921875 70.58770751953125 8877.4833984375 70.5958251953125 4439.32958984375 80.05097961425781 21843.478515625 85.26183319091797 6792.3486328125 85.27076721191406 4885.41552734375 85.27601623535156 5476.62158203125 92.01465606689453 84693.71875 92.99832153320312 6091.31396484375 93.80986785888672 4825.71728515625 93.82929229736328 8003.71875 93.8360824584961 8593.326171875 93.84320068359375 5716.43212890625 93.86145782470703 12626.208984375 93.87255096435547 7102.7451171875 93.87982940673828 8844.55859375 93.88677215576172 6335.32470703125 93.89469909667969 10135.0380859375 93.91956329345703 9329.8896484375 93.92840576171875 7522.2236328125 93.93993377685547 7905.3447265625 93.95564270019531 6995.69580078125 93.96412658691406 8627.626953125 93.98357391357422 5568.65185546875 93.99156951904297 7248.673828125 94.00932312011719 6675.11474609375 94.01759338378906 5158.4521484375 94.47115325927734 3885.760498046875 95.01414489746094 21293.353515625 96.04584503173828 19470.47265625 100.00437927246094 387085.09375 111.00889587402344 6323.91552734375 122.02621459960938 7269.958984375 123.95710754394531 3610.12646484375 123.96400451660156 7149.9384765625 123.97211456298828 8448.2724609375 123.97749328613281 5616.86376953125 123.98526000976562 8243.59375 123.99325561523438 11385.16796875 124.00199890136719 11528.8837890625 124.01005554199219 16426.318359375 124.01824188232422 20901.041015625 124.02296447753906 17670.119140625 124.0264663696289 14767.451171875 124.04078674316406 3412220.75 124.05674743652344 17354.427734375 124.06035614013672 18919.0546875 124.0680923461914 18186.33203125 124.07363891601562 11814.5693359375 124.07665252685547 12268.8876953125 124.08157348632812 9929.1748046875 124.08511352539062 11251.806640625 124.09254455566406 7472.30517578125 124.09745788574219 9400.279296875 124.10502624511719 7708.662109375 124.1103744506836 6381.41259765625 124.11851501464844 5010.91845703125 124.12303161621094 4801.3525390625 124.12714385986328 4377.75146484375 124.1319580078125 4031.918701171875 124.13566589355469 4679.71728515625 124.14347839355469 5915.9912109375 131.0458526611328 4531.89453125 131.0898895263672 11810.9755859375 131.1187744140625 6046.19873046875 131.13133239746094 7464.6396484375 131.14305114746094 8936.5751953125 131.202880859375 7361.1787109375 138.01998901367188 117679.578125 150.02000427246094 91720.1640625 152.10093688964844 3882.941162109375 153.94224548339844 3852.385986328125 158.02113342285156 3573.220947265625 159.7898712158203 4534.48876953125 166.2122344970703 3905.558349609375 167.07704162597656 5942.76220703125 167.9160614013672 10268.974609375 167.92196655273438 13800.0029296875 167.9421844482422 15020.51953125 167.948486328125 16872.427734375 167.9550323486328 22636.80078125 167.9683837890625 20254.4609375 167.97482299804688 24301.974609375 167.98826599121094 25726.080078125 167.99447631835938 40715.609375 168.00123596191406 30767.3359375 168.00770568847656 30750.060546875 168.0148162841797 29088.75 168.030517578125 5232224.0 168.06056213378906 37670.7890625 168.06724548339844 24416.73046875 168.07334899902344 35728.4375 168.08035278320312 24666.064453125 168.0867462158203 24205.96875 168.09332275390625 24034.80859375 168.13980102539062 10501.015625 168.1458740234375 15018.6162109375 169.03359985351562 63078.05078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676652 PEPMASS=337.067932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676652 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676652 SCANS=361 84.7454833984375 3788.87646484375 85.27629852294922 14747.1416015625 93.85662078857422 9058.599609375 93.87734985351562 10634.0986328125 93.88298797607422 10929.220703125 93.8931655883789 8040.6279296875 93.90631103515625 6800.99267578125 93.93367004394531 9173.36328125 93.94043731689453 4901.40869140625 93.94462585449219 3755.408447265625 93.96194458007812 9291.357421875 93.9725112915039 5905.12060546875 93.98822784423828 9071.8291015625 94.0158920288086 7132.0517578125 94.04141998291016 6613.72314453125 95.20774841308594 6390.0947265625 123.21954345703125 3997.2548828125 124.04061126708984 29232.89453125 131.0707244873047 4616.009765625 131.10305786132812 5103.86962890625 131.11524963378906 10671.6982421875 131.12242126464844 6538.5078125 131.1400909423828 5332.32470703125 131.1498565673828 5094.7138671875 131.1841583251953 6920.19384765625 131.2015838623047 9997.0703125 131.2572479248047 4116.35107421875 131.28952026367188 4307.02783203125 158.5284881591797 3791.432373046875 167.883544921875 5479.3134765625 167.88905334472656 11598.0830078125 167.9225311279297 10373.7451171875 167.92860412597656 16303.7373046875 167.93605041503906 9205.4404296875 167.9417266845703 16764.24609375 167.95538330078125 14527.2119140625 167.96148681640625 21692.240234375 167.97523498535156 18508.853515625 167.98130798339844 27543.333984375 167.98800659179688 28844.19140625 167.99459838867188 31856.46875 168.00140380859375 27702.966796875 168.0076904296875 30408.828125 168.0303955078125 5006390.5 168.05422973632812 26018.1953125 168.0601806640625 38402.3203125 168.0672149658203 28502.6484375 168.07342529296875 30530.701171875 168.0804443359375 21912.390625 168.0866241455078 25175.306640625 168.10023498535156 15966.8701171875 168.1063232421875 19314.294921875 168.14666748046875 8281.291015625 168.1523895263672 13953.498046875 169.67538452148438 4144.177734375 173.5157470703125 4978.75390625 192.26031494140625 7867.73974609375 195.85418701171875 12248.7734375 195.9206085205078 5797.92431640625 195.94110107421875 9393.8251953125 195.96080017089844 8457.23046875 196.01400756835938 13806.4228515625 196.09207153320312 11235.2255859375 196.17236328125 6492.83837890625 196.32623291015625 5483.3779296875 199.1880340576172 5767.064453125 200.01707458496094 8537.87109375 213.26632690429688 4261.44775390625 216.10055541992188 3999.223876953125 261.06964111328125 6701.28466796875 271.1170959472656 11793.69921875 273.6116943359375 5038.5849609375 281.45269775390625 3945.75341796875 281.9595031738281 4210.3408203125 283.8634033203125 16638.310546875 312.20111083984375 4250.712890625 323.71795654296875 4482.96923828125 323.9060974121094 7278.79345703125 324.0466003417969 6611.4580078125 340.9900817871094 11502.1728515625 341.0350036621094 6724.775390625 341.1053161621094 28539.55859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676653 PEPMASS=359.04953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676653 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676653 SCANS=358 85.27388763427734 6231.189453125 85.2793960571289 9370.703125 93.8687744140625 5349.3486328125 93.87920379638672 6270.857421875 93.8967056274414 11484.0380859375 93.90543365478516 12743.921875 93.91207122802734 8478.8955078125 93.92814636230469 6226.23388671875 93.93702697753906 7240.0859375 93.94964599609375 6185.89404296875 93.9655990600586 5984.09521484375 93.96991729736328 6443.8037109375 93.9747314453125 6744.52001953125 93.99608612060547 7466.24951171875 94.02263641357422 4328.66064453125 94.04984283447266 6288.98291015625 103.82727813720703 4241.31494140625 105.29084777832031 3912.583251953125 116.8210220336914 4403.3984375 118.8180923461914 3964.275390625 124.04052734375 6654.56298828125 130.27967834472656 4313.02099609375 131.1320343017578 6566.7607421875 131.14071655273438 8576.0927734375 131.151611328125 9799.0224609375 131.16940307617188 4555.25341796875 131.18084716796875 7787.8271484375 131.20423889160156 5475.52001953125 131.21835327148438 6725.13720703125 131.26629638671875 4195.2978515625 136.62893676757812 4045.73095703125 139.75120544433594 3346.986083984375 147.31973266601562 3718.85693359375 155.1970672607422 3742.09228515625 157.34036254882812 5804.10986328125 168.03036499023438 601828.875 188.6603240966797 3757.40283203125 191.0961151123047 12053.71875 191.11253356933594 16364.9619140625 191.1331024169922 12306.6650390625 195.86805725097656 6210.80126953125 195.88551330566406 11293.603515625 195.90286254882812 7232.3291015625 195.9185333251953 4877.74365234375 195.96084594726562 11221.287109375 196.02305603027344 11271.5712890625 196.0471649169922 5911.71044921875 196.0998077392578 6151.462890625 196.12957763671875 4803.029296875 196.18423461914062 4044.683837890625 196.2094268798828 5144.509765625 196.25698852539062 4723.07470703125 200.01724243164062 8925.8046875 206.27517700195312 6809.82568359375 261.0703125 6492.3564453125 271.0474548339844 7458.2880859375 274.3533020019531 3972.197509765625 283.86395263671875 16377.8330078125 315.9280700683594 3739.498291015625 323.7703552246094 5508.99267578125 323.9360656738281 6143.6787109375 324.0521240234375 7730.30517578125 324.22052001953125 3583.877197265625 331.69390869140625 4649.1640625 340.99395751953125 9874.08203125 341.11810302734375 24763.5 341.1572265625 8846.2021484375 352.8028564453125 4525.03662109375 354.02215576171875 13807.7548828125 359.1163635253906 4079.7021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676654 PEPMASS=168.030533 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676654 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676654 SCANS=344 54.89672088623047 86182.03125 54.9039306640625 124241.234375 54.908817291259766 189186.4375 54.914825439453125 242779.15625 54.91593551635742 238870.40625 54.92112731933594 240560.796875 54.923133850097656 163364.15625 54.92654037475586 282901.5625 54.92889404296875 138587.421875 54.93256759643555 201971.53125 54.935386657714844 89534.65625 54.939266204833984 407246.375 54.943092346191406 180668.96875 54.9492073059082 169813.625 54.95204162597656 180377.3125 54.95603561401367 224398.25 54.95918273925781 96415.1640625 54.96145248413086 130065.8203125 54.963836669921875 130376.078125 54.9664421081543 148262.984375 54.970924377441406 187151.9375 54.97395706176758 134400.375 54.97863006591797 166309.515625 54.98139572143555 150123.375 54.9862174987793 159896.8125 54.99019241333008 114528.9296875 54.99302673339844 144623.140625 54.99803924560547 192767.03125 55.007816314697266 79193.1171875 55.01028060913086 164945.65625 55.02193069458008 129894.3046875 55.034324645996094 92172.5390625 57.993919372558594 74155.4140625 63.320072174072266 51081.6171875 67.01923370361328 4408544.5 70.52251434326172 127013.7109375 70.52703094482422 90170.9296875 70.531982421875 142099.890625 70.5394058227539 155231.5625 70.54936218261719 188873.5 70.55552673339844 68866.2109375 70.55794525146484 64911.41015625 70.56185150146484 144274.453125 70.56704711914062 181086.640625 70.57318115234375 122153.5234375 70.57962036132812 151527.3125 70.58378601074219 99489.7734375 70.58853912353516 86940.5625 70.59296417236328 147209.3125 70.6024398803711 153129.15625 70.61099243164062 131334.0 70.62018585205078 96336.0078125 70.62931060791016 81900.4921875 70.64228057861328 104127.875 70.6482162475586 88928.6484375 70.65206909179688 55307.34375 70.6600570678711 80130.3359375 70.66515350341797 70355.125 70.66912078857422 50673.21484375 70.71625518798828 63487.7734375 70.96639251708984 57733.19921875 72.20345306396484 48795.5546875 80.05079650878906 125182.484375 81.75758361816406 55689.10546875 85.26485443115234 173279.78125 85.27252960205078 57347.90625 85.85844421386719 57748.61328125 86.7019271850586 49240.49609375 87.25574493408203 51778.5 88.52220916748047 59602.5234375 92.01458740234375 403157.65625 93.88318634033203 67494.0234375 93.89746856689453 69722.0078125 93.9095458984375 162654.0625 93.92549133300781 111246.09375 93.93425750732422 93551.703125 93.94961547851562 106206.0078125 93.95934295654297 110870.3671875 93.97900390625 114227.5859375 93.98873138427734 72824.0859375 94.00559997558594 66618.5859375 94.02079772949219 71884.1875 94.02975463867188 53045.67578125 94.03419494628906 58428.5 94.06147766113281 49219.2734375 94.08712005615234 78398.3125 96.04570007324219 115232.609375 100.0042724609375 1995968.875 111.0092544555664 80711.2109375 124.01753997802734 106355.7421875 124.02604675292969 101457.921875 124.0406494140625 17554640.0 124.05963897705078 87800.1015625 124.0750732421875 60698.30859375 124.07917022705078 58268.609375 131.15650939941406 112221.78125 131.165771484375 113941.296875 131.1829833984375 107766.078125 131.19752502441406 84288.0390625 131.20664978027344 46966.59375 131.2184600830078 129445.9765625 131.2549591064453 113101.15625 131.26487731933594 92876.9609375 131.29476928710938 59951.26171875 131.3964080810547 47643.90625 138.0197296142578 548329.875 150.02001953125 399077.5 167.05848693847656 68970.5859375 173.53860473632812 69766.4296875 177.21954345703125 55783.8984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676655 PEPMASS=337.067688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676655 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676655 SCANS=358 84.03875732421875 4120.228515625 85.2799301147461 15346.52734375 85.29373931884766 5073.56591796875 88.89335632324219 4195.22900390625 93.87052917480469 3939.684326171875 93.87418365478516 4837.6064453125 93.88041687011719 7486.60302734375 93.88726806640625 5376.861328125 93.89543914794922 8057.28125 93.90234375 13973.16796875 93.91244506835938 4248.95849609375 93.92094421386719 8369.587890625 93.92819213867188 7307.81298828125 93.94429016113281 4974.70166015625 93.95387268066406 7096.431640625 93.97285461425781 6031.49853515625 93.98126983642578 8391.662109375 94.00001525878906 10285.6298828125 94.00493621826172 6188.03759765625 94.0264892578125 7754.27099609375 94.03099060058594 4357.63720703125 94.05838775634766 4301.17431640625 98.53486633300781 4013.40380859375 112.92137145996094 3931.765625 115.9250717163086 3642.638427734375 124.04044342041016 16364.8681640625 131.14065551757812 5720.8203125 131.15155029296875 9977.447265625 131.1739501953125 7105.9189453125 131.1983642578125 8471.1279296875 131.21041870117188 7556.4833984375 131.23001098632812 4460.36181640625 131.25889587402344 7972.33203125 131.30206298828125 7574.5771484375 137.2165069580078 4472.57958984375 167.05763244628906 5032.43603515625 167.92303466796875 6612.7724609375 167.92848205566406 12833.599609375 167.9684295654297 15034.76171875 167.9747314453125 20696.853515625 167.98170471191406 14966.53515625 167.9879913330078 21458.201171875 167.99453735351562 25224.16796875 168.001220703125 25097.03125 168.0076446533203 23262.517578125 168.0303955078125 3887328.0 168.0538787841797 21895.255859375 168.06045532226562 23963.541015625 168.06703186035156 22858.826171875 168.07373046875 19873.013671875 168.0799560546875 23200.1875 168.08724975585938 13418.029296875 168.0930938720703 18184.8046875 168.11351013183594 10043.072265625 168.11952209472656 12651.4580078125 168.13345336914062 7360.412109375 168.13916015625 12381.6259765625 173.48912048339844 3962.4345703125 195.8984375 10654.2099609375 195.9380645751953 11078.845703125 195.9755859375 9369.931640625 196.0360870361328 7354.47412109375 196.0485382080078 4516.63232421875 196.07479858398438 8510.6494140625 196.09432983398438 9059.783203125 196.15687561035156 5397.982421875 196.17445373535156 6655.82763671875 196.2540740966797 5488.63525390625 199.17269897460938 8794.16796875 200.00881958007812 9292.681640625 206.2445831298828 7052.41064453125 235.27401733398438 4031.575439453125 239.94554138183594 3651.262451171875 261.0273132324219 5988.20263671875 271.08575439453125 9483.126953125 275.9523620605469 4592.07177734375 282.5284118652344 3725.38525390625 283.8630065917969 18479.56640625 323.9510192871094 5675.82470703125 324.0704040527344 3988.0068359375 324.16021728515625 6467.04345703125 340.9341125488281 9491.0673828125 341.1203308105469 29812.103515625 341.1748962402344 5847.580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676656 PEPMASS=359.049469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_furoylglycine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676656 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676656 SCANS=359 85.26974487304688 5792.34423828125 85.27601623535156 11403.1904296875 85.9686508178711 4510.94140625 93.8662109375 7502.54345703125 93.87140655517578 4499.3076171875 93.89230346679688 12602.8310546875 93.8976058959961 11296.01953125 93.90445709228516 5560.3818359375 93.90780639648438 5326.0947265625 93.9139404296875 8745.1689453125 93.94109344482422 7024.72705078125 93.9485092163086 11020.0439453125 93.95356750488281 7422.90869140625 93.95836639404297 7151.37353515625 93.96781921386719 5056.7724609375 93.9729232788086 7230.48779296875 93.99872589111328 8678.517578125 94.00502014160156 4724.86962890625 94.0117416381836 5000.42822265625 94.02555847167969 6198.23974609375 94.0506362915039 5097.93798828125 109.33455657958984 3849.05029296875 111.10612487792969 3987.005126953125 121.59933471679688 4166.36767578125 125.2891845703125 5050.751953125 128.89601135253906 3896.05859375 131.1263427734375 7395.435546875 131.1365509033203 11490.728515625 131.15184020996094 5738.04052734375 131.17994689941406 7085.1943359375 131.1969451904297 13193.2607421875 131.20779418945312 8115.80615234375 131.22300720214844 7732.8876953125 131.25546264648438 4340.53955078125 131.3036651611328 5305.7158203125 131.3482208251953 4673.66455078125 133.95816040039062 4236.69873046875 143.80738830566406 4255.4462890625 145.30751037597656 4528.0712890625 161.06724548339844 3776.4755859375 168.03038024902344 641236.75 191.08201599121094 9366.794921875 191.10617065429688 17487.376953125 191.1229248046875 13580.501953125 191.1332550048828 13945.8349609375 192.249267578125 7604.27001953125 195.87045288085938 9674.947265625 195.88803100585938 10997.5068359375 195.94825744628906 4353.1396484375 195.96807861328125 12670.0517578125 195.98648071289062 9305.3896484375 196.01454162597656 4103.2138671875 196.03021240234375 10737.890625 196.08326721191406 7725.8935546875 196.14535522460938 4375.23876953125 196.16616821289062 5844.005859375 196.17845153808594 6047.48681640625 196.25311279296875 4790.02392578125 200.00970458984375 7951.91552734375 206.2327880859375 8980.4560546875 261.0168762207031 8104.056640625 271.1010437011719 14083.8642578125 283.86297607421875 19975.80078125 285.0621337890625 3900.2060546875 291.00616455078125 4528.345703125 323.7647399902344 7135.4443359375 323.93109130859375 10018.560546875 323.98687744140625 5711.11474609375 324.136474609375 4950.19921875 340.91717529296875 8027.4013671875 341.1031494140625 25680.484375 349.1924133300781 5230.521484375 354.0907897949219 13873.2314453125 360.8326110839844 4901.8330078125 362.1519470214844 4603.8955078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676657 PEPMASS=169.014374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676657 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676657 SCANS=356 55.982303619384766 6713.3642578125 55.98414993286133 7099.0556640625 55.99382781982422 19732.498046875 55.99894332885742 5826.9453125 56.00068283081055 12789.6337890625 56.00235366821289 12247.947265625 56.005489349365234 25561.29296875 56.00809097290039 12376.28515625 56.0130615234375 17182.47265625 56.0192756652832 24055.2734375 56.023433685302734 16782.373046875 56.02643966674805 9831.9658203125 56.03245162963867 7569.83984375 56.039031982421875 15515.3046875 56.04383850097656 19755.609375 56.049137115478516 15131.9521484375 56.0542106628418 14871.7783203125 56.0571403503418 12351.453125 56.06108093261719 8769.8701171875 56.06653594970703 17837.447265625 56.06963348388672 9300.1865234375 56.07233428955078 5983.37646484375 56.07912063598633 10625.3466796875 56.081085205078125 7176.21435546875 56.08418273925781 5943.43408203125 56.0872688293457 5944.54833984375 56.093074798583984 7838.96826171875 56.09674835205078 4793.3603515625 56.106075286865234 6007.69091796875 56.11623001098633 3698.4091796875 56.130882263183594 4652.30859375 71.90058135986328 4930.87451171875 71.91787719726562 10577.712890625 71.92094421386719 6721.89599609375 71.93038177490234 12450.908203125 71.93451690673828 15507.8564453125 71.93831634521484 9631.8798828125 71.94508361816406 7931.29296875 71.94816589355469 5060.9873046875 71.95396423339844 12489.5078125 71.96534729003906 3760.78076171875 71.97154998779297 10854.533203125 71.97694396972656 6001.1357421875 71.9803695678711 10154.763671875 71.9866943359375 9082.6533203125 71.99127960205078 11898.7685546875 71.99512481689453 10044.9345703125 72.00074005126953 6569.03125 72.00628662109375 7843.2265625 72.01671600341797 5595.03955078125 72.02425384521484 8749.6943359375 72.04170989990234 8758.994140625 72.0509033203125 4548.22509765625 72.05964660644531 4856.26171875 72.07682800292969 7672.2099609375 76.85160064697266 3780.665283203125 77.17826080322266 3530.28857421875 78.1092300415039 3882.738525390625 85.1905517578125 7507.99609375 85.19831848144531 8389.2236328125 85.2036361694336 6766.3671875 95.73837280273438 6597.23095703125 95.74343872070312 6125.107421875 95.76215362548828 5114.69140625 95.76828002929688 13264.6015625 95.77323150634766 8355.263671875 95.77873229980469 4144.3779296875 95.7902603149414 8445.9345703125 95.79886627197266 5112.29296875 95.81131744384766 4496.19189453125 95.82152557373047 7369.4599609375 95.82740020751953 6988.873046875 95.85083770751953 12062.927734375 95.87841033935547 7685.86669921875 95.8973159790039 5389.47802734375 95.91796875 3832.50146484375 95.95247650146484 3997.125732421875 95.98040008544922 4991.47509765625 97.0292739868164 7269.51953125 102.91853332519531 3903.34326171875 124.90007019042969 10301.529296875 124.90308380126953 4382.73876953125 124.92958068847656 10949.869140625 124.93325805664062 6270.82080078125 124.9507064819336 14906.681640625 124.95442962646484 9661.0615234375 124.95913696289062 16248.6640625 124.96295166015625 11268.009765625 124.97599029541016 19964.4609375 124.97997283935547 18654.39453125 124.98877716064453 31972.400390625 124.99234771728516 21397.8984375 124.9970703125 31385.0234375 125.00126647949219 33855.328125 125.00523376464844 28605.34375 125.02462005615234 5379362.5 125.03443908691406 29117.947265625 125.0392074584961 26124.3671875 125.04356384277344 39493.31640625 125.04761505126953 32185.759765625 125.0519027709961 29012.42578125 125.05623626708984 32089.796875 125.06018829345703 21533.396484375 125.06455993652344 18691.73046875 125.06892395019531 25588.345703125 125.07288360595703 16943.833984375 125.07733154296875 16881.580078125 125.08142852783203 14533.4169921875 125.0900650024414 14991.4990234375 125.09417724609375 13746.951171875 125.0982666015625 10349.7451171875 125.11551666259766 11545.5517578125 125.11917877197266 6414.79833984375 125.4298324584961 4510.44677734375 125.43226623535156 4616.6103515625 125.9670639038086 4451.62060546875 127.76851654052734 4407.49072265625 133.7119903564453 4990.58056640625 133.74574279785156 6560.2275390625 133.75619506835938 9263.359375 133.79063415527344 5720.93408203125 133.8430938720703 11459.302734375 133.88482666015625 7128.58984375 133.93870544433594 4511.01171875 133.9485321044922 4249.64208984375 133.9586639404297 4696.49755859375 149.54083251953125 3997.242431640625 166.926025390625 6114.0634765625 178.0480499267578 5257.39990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676658 PEPMASS=339.036133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676658 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676658 SCANS=254 85.193603515625 14124.140625 86.50482177734375 4731.6171875 86.90509796142578 3119.2158203125 86.90879821777344 3489.791015625 91.63914489746094 3840.48583984375 95.73471069335938 5379.09765625 95.7551040649414 11781.0234375 95.76185607910156 7523.396484375 95.77180480957031 7094.84375 95.7822265625 5054.080078125 95.79496002197266 4627.421875 95.80802917480469 7711.29541015625 95.8162841796875 7442.66015625 95.82799530029297 5495.1064453125 95.83748626708984 6202.05029296875 95.84774780273438 6824.63037109375 95.85302734375 7450.37548828125 95.86863708496094 3998.502197265625 95.91517639160156 4553.298828125 95.92533111572266 3782.732666015625 104.6290054321289 4707.1298828125 111.42584991455078 4011.646484375 124.01654052734375 6647.92529296875 125.02467346191406 572169.375 126.02819061279297 7010.7109375 128.5554656982422 3909.220458984375 128.73277282714844 4080.407958984375 131.2711639404297 5078.4560546875 132.43948364257812 4318.4892578125 133.73532104492188 6320.2060546875 133.7443389892578 7654.49755859375 133.7616729736328 8605.3662109375 133.77810668945312 7830.51708984375 133.83619689941406 6861.38720703125 133.8483428955078 7747.54052734375 133.85983276367188 4021.51513671875 133.8761749267578 5269.8203125 133.98406982421875 4310.81640625 155.38153076171875 4319.498046875 156.16506958007812 3693.931884765625 158.76097106933594 4197.60888671875 160.68392944335938 4434.1943359375 168.50267028808594 4229.2607421875 168.508056640625 5092.12353515625 168.56777954101562 4911.0849609375 168.58029174804688 6890.99755859375 168.59927368164062 4413.7685546875 168.6073760986328 5484.55712890625 168.6406707763672 5922.66162109375 168.6473388671875 5973.77587890625 168.65985107421875 7125.95703125 168.66824340820312 5263.0244140625 168.67372131347656 6366.2626953125 168.6864471435547 6503.4482421875 168.69387817382812 7427.03955078125 168.70054626464844 6697.77734375 168.70733642578125 6267.037109375 168.7197723388672 8422.9228515625 168.72669982910156 9307.9677734375 168.7401123046875 8137.79638671875 168.75177001953125 9544.8427734375 168.75967407226562 11513.5166015625 168.7671661376953 8450.4921875 168.77932739257812 11169.2119140625 168.79249572753906 12252.58984375 168.80599975585938 15430.2490234375 168.81948852539062 11913.7822265625 168.8329315185547 13435.3603515625 168.83990478515625 13498.2255859375 168.84617614746094 14958.603515625 168.85946655273438 15467.916015625 168.8662109375 16644.060546875 168.87933349609375 18363.603515625 168.88648986816406 17552.708984375 168.89329528808594 18325.951171875 168.9000244140625 19537.87109375 168.90603637695312 22121.76953125 168.91363525390625 21599.6875 168.91978454589844 23868.439453125 168.92599487304688 27394.392578125 168.93348693847656 26662.466796875 168.93931579589844 31295.044921875 168.9472198486328 31366.255859375 168.9532470703125 36246.6484375 168.95907592773438 44782.4609375 168.96669006347656 42884.18359375 168.9727020263672 50536.328125 168.9793701171875 55145.51953125 168.9913787841797 66680.390625 169.01431274414062 10534678.0 169.04483032226562 63707.03515625 169.0519256591797 56442.3828125 169.05926513671875 44651.5390625 169.06494140625 47467.32421875 169.07325744628906 33704.4296875 169.07833862304688 35268.390625 169.08493041992188 35759.97265625 169.09332275390625 26845.146484375 169.09808349609375 31251.11328125 169.10694885253906 22675.66015625 169.11146545410156 26195.763671875 169.11863708496094 22894.681640625 169.12583923339844 19697.75390625 169.1314697265625 21655.74609375 169.13975524902344 17091.583984375 169.14474487304688 21128.83203125 169.1533660888672 14220.8017578125 169.15817260742188 16082.458984375 169.1654052734375 14488.544921875 169.17178344726562 15058.0380859375 169.17811584472656 15738.6962890625 169.19114685058594 13827.0791015625 169.19833374023438 12249.2001953125 169.20547485351562 11237.8662109375 169.21157836914062 11551.5537109375 169.2184600830078 10752.197265625 169.2249298095703 10757.630859375 169.2315673828125 10074.7099609375 169.2442169189453 13298.5517578125 169.2572784423828 11539.6328125 169.26513671875 8825.9287109375 169.27218627929688 7926.24755859375 169.27822875976562 8667.87109375 169.2849884033203 8140.404296875 169.29141235351562 8030.24755859375 169.30429077148438 8763.3935546875 169.3115234375 7059.1611328125 169.3238983154297 10547.7138671875 169.33763122558594 6930.01171875 169.3447265625 6572.90087890625 169.357666015625 7379.54931640625 169.36489868164062 6513.52490234375 169.37171936035156 5551.427734375 169.38429260253906 6013.0703125 169.39227294921875 5089.876953125 169.39797973632812 5387.80859375 169.40562438964844 5271.23828125 169.4109649658203 6824.767578125 169.49749755859375 5153.94580078125 169.51754760742188 5973.11181640625 169.6517333984375 10097.923828125 170.01734924316406 114483.9453125 175.01919555664062 3801.28125 192.35906982421875 7861.7607421875 195.05813598632812 4250.80908203125 195.09446716308594 4339.49951171875 198.778076171875 5228.6416015625 199.5601348876953 7707.85302734375 199.76441955566406 8619.0888671875 199.77960205078125 8560.90625 199.84152221679688 5619.67822265625 199.93943786621094 11713.0654296875 199.9562225341797 4016.849609375 200.01084899902344 4144.1083984375 200.02664184570312 7825.45703125 200.05531311035156 6203.2978515625 206.06922912597656 7200.3759765625 240.2900848388672 3578.850341796875 259.9705505371094 4426.525390625 260.7862854003906 6771.4990234375 268.8199157714844 4225.1728515625 271.25677490234375 14238.3359375 275.9211120605469 4393.04248046875 278.37786865234375 5245.06787109375 280.0493469238281 5715.73828125 280.6546936035156 4045.5810546875 281.17938232421875 4452.482421875 281.4423522949219 5536.697265625 281.4949951171875 4372.27197265625 283.8631896972656 10488.8330078125 330.3251037597656 6554.37841796875 330.4725646972656 4694.3212890625 330.5399475097656 4439.29443359375 330.56195068359375 4801.80517578125 340.6484069824219 12121.0107421875 340.7764892578125 24286.78125 END IONS BEGIN IONS TITLE=CCMSLIB00006676659 PEPMASS=169.014313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676659 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676659 SCANS=273 55.930076599121094 9562.0234375 55.933406829833984 7877.66064453125 55.93757247924805 9643.18359375 55.94151306152344 27292.72265625 55.945274353027344 21367.90625 55.947689056396484 12174.6396484375 55.949649810791016 13715.51171875 55.95335006713867 30252.564453125 55.95699691772461 14993.9658203125 55.96107864379883 31027.546875 55.96503448486328 15982.7919921875 55.968505859375 25400.0078125 55.97137451171875 12970.1025390625 55.97577667236328 14873.501953125 55.979026794433594 12277.771484375 55.98133850097656 14144.7255859375 55.98523712158203 19714.939453125 55.98881530761719 13041.275390625 55.99259948730469 13784.9326171875 55.99692916870117 15147.34765625 56.002471923828125 19141.89453125 56.004817962646484 8832.96484375 56.0078125 7620.15625 56.01469802856445 16267.5244140625 56.017333984375 6608.53564453125 56.01940155029297 7224.97802734375 56.02456283569336 10489.919921875 56.02685546875 12553.3564453125 56.029640197753906 7332.1748046875 56.03693771362305 10859.2822265625 56.03899002075195 9624.01953125 56.04290771484375 6310.43359375 56.04890060424805 5853.8974609375 56.05126190185547 9348.3583984375 56.05523681640625 5609.39208984375 56.320560455322266 4290.33740234375 58.268707275390625 4838.4833984375 60.728179931640625 4953.04345703125 70.4837875366211 5171.3349609375 71.83212280273438 5299.9833984375 71.83596801757812 8215.3037109375 71.84784698486328 8017.9345703125 71.85359954833984 13957.5498046875 71.86021423339844 6345.04833984375 71.86502838134766 15094.4013671875 71.87104797363281 18701.375 71.87732696533203 14065.2998046875 71.8832778930664 9430.275390625 71.88737487792969 10163.5673828125 71.89134979248047 8947.44921875 71.89457702636719 11918.119140625 71.8978500366211 6489.75927734375 71.90399932861328 9095.3291015625 71.90594482421875 8275.98828125 71.91189575195312 10261.59765625 71.91682434082031 7593.62939453125 71.92219543457031 11653.7041015625 71.92753601074219 5161.12451171875 71.93386840820312 10549.220703125 71.93791198730469 13016.541015625 71.94469451904297 8393.94140625 71.9515151977539 8585.888671875 71.95551300048828 6766.96337890625 73.9544677734375 4605.2080078125 74.74801635742188 4796.62841796875 77.65193176269531 4744.04931640625 81.03482055664062 18284.044921875 85.17817687988281 8918.7314453125 85.19081115722656 16183.0087890625 85.20358276367188 5505.283203125 86.84171295166016 5329.95361328125 88.34725952148438 6309.17431640625 95.65229034423828 4098.34326171875 95.65467834472656 4265.72119140625 95.65966796875 6538.03955078125 95.67208099365234 9816.1552734375 95.68172454833984 15761.017578125 95.6913833618164 8705.8603515625 95.711181640625 11160.28125 95.71751403808594 10660.3876953125 95.73461151123047 7453.341796875 95.74999237060547 9421.2314453125 95.75938415527344 11207.5205078125 95.77686309814453 8780.9580078125 95.78682708740234 8559.3154296875 95.79475402832031 5116.28369140625 95.80473327636719 7339.7080078125 97.02982330322266 11065.099609375 97.10028076171875 4644.25537109375 99.81339263916016 4432.96533203125 101.26405334472656 4835.60595703125 115.97713470458984 5740.87744140625 124.61861419677734 12807.654296875 124.62584686279297 8169.23876953125 124.83251190185547 16687.09765625 124.8360824584961 9038.9794921875 124.84521484375 14052.4013671875 124.84918975830078 16588.974609375 124.85331726074219 12511.7548828125 124.85784149169922 18221.111328125 124.86137390136719 9210.662109375 124.87895202636719 20287.76953125 124.88276672363281 16041.025390625 124.8873062133789 20091.091796875 124.8911361694336 12612.40234375 124.89575958251953 23315.857421875 124.8999252319336 19533.5625 124.90386199951172 14556.8544921875 124.90847778320312 26210.056640625 124.91233825683594 18787.501953125 124.9210205078125 22408.28125 124.92523956298828 28042.263671875 124.9293441772461 19865.609375 124.9337387084961 36172.31640625 124.93766021728516 25707.689453125 124.94237518310547 34125.1328125 124.94593048095703 28315.41796875 124.95061492919922 39482.79296875 124.95457458496094 31983.208984375 124.9592514038086 46734.10546875 124.9626693725586 24536.95703125 124.96743774414062 52846.0703125 124.97148132324219 40970.37890625 124.97598266601562 57738.0 124.98007202148438 50695.18359375 124.98436737060547 64358.234375 124.9885025024414 65029.78515625 124.9926528930664 68363.5703125 124.99706268310547 87684.109375 125.00129699707031 91146.4296875 125.00530242919922 77734.8359375 125.00988006591797 120501.953125 125.02461242675781 14142981.0 125.03925323486328 62511.9921875 125.04346466064453 117807.2109375 125.04759216308594 89179.6640625 125.05183410644531 76545.375 125.05616760253906 77295.2578125 125.06044006347656 70104.796875 125.06449890136719 60427.29296875 125.06889343261719 60230.12109375 125.07288360595703 44896.17578125 125.07735443115234 48876.03515625 125.08143615722656 40635.7265625 125.08585357666016 50592.6953125 125.0898208618164 36575.20703125 125.09423065185547 36222.0859375 125.09828186035156 29655.1328125 125.10277557373047 35450.08984375 125.10677337646484 28153.443359375 125.1112289428711 32700.16796875 125.11532592773438 24412.7578125 125.11945343017578 26681.5546875 125.1366195678711 25526.986328125 125.14044189453125 15161.4619140625 125.14510345458984 26951.783203125 125.14894104003906 16255.1044921875 125.15779876708984 21766.14453125 125.1616439819336 13997.779296875 125.1662368774414 19622.7109375 125.17032623291016 15532.5224609375 125.20441436767578 15887.5673828125 125.2081069946289 9264.8642578125 125.2213363647461 14473.599609375 125.22505950927734 7955.744140625 125.40830993652344 8523.33984375 125.41590118408203 7795.31884765625 125.43243408203125 12453.943359375 131.25332641601562 7567.39892578125 133.6331024169922 13892.3720703125 133.67677307128906 11317.388671875 133.69271850585938 7258.91796875 133.71182250976562 8582.8369140625 133.72535705566406 5849.5068359375 133.74159240722656 5529.20068359375 133.75674438476562 6871.76416015625 154.76768493652344 5096.67431640625 166.88906860351562 6054.42822265625 169.01455688476562 85960.9453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676660 PEPMASS=339.03595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676660 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676660 SCANS=230 80.16812133789062 3600.30859375 81.14739227294922 3746.989013671875 85.18801879882812 14433.1328125 85.20172882080078 5903.6357421875 95.64956665039062 4985.06201171875 95.65525817871094 5667.02001953125 95.66400146484375 6551.10888671875 95.67279052734375 10845.349609375 95.68075561523438 7313.94677734375 95.68949127197266 6792.93212890625 95.69844818115234 8886.8564453125 95.70987701416016 7171.39013671875 95.71959686279297 6620.02197265625 95.72736358642578 9561.8583984375 95.73965454101562 5241.4521484375 95.76110076904297 8532.859375 95.76466369628906 7602.1533203125 95.77519226074219 6253.61669921875 95.78175354003906 5110.7001953125 95.78797912597656 6927.12158203125 95.8158187866211 8802.9306640625 102.799560546875 3909.091796875 124.01605987548828 5142.71630859375 125.0246353149414 546926.8125 127.0798568725586 3469.510009765625 131.25563049316406 6238.35302734375 133.59422302246094 6012.4306640625 133.61141967773438 7000.53466796875 133.62094116210938 6435.08447265625 133.63780212402344 6878.9306640625 133.6565704345703 8954.21875 133.68846130371094 5890.96484375 133.72189331054688 6519.43701171875 133.73696899414062 5540.1591796875 133.76605224609375 4607.13525390625 133.79396057128906 6110.837890625 151.14918518066406 4395.89111328125 155.053955078125 3440.11328125 156.14784240722656 4192.978515625 166.88475036621094 7345.5517578125 168.38076782226562 13598.2216796875 168.4369354248047 3665.575927734375 168.44155883789062 3826.798828125 168.59445190429688 4227.005859375 168.60189819335938 4984.376953125 168.61419677734375 5845.15673828125 168.62686157226562 7045.78759765625 168.65431213378906 5614.267578125 168.66029357910156 5753.005859375 168.66751098632812 5125.73828125 168.68655395507812 7316.576171875 168.69960021972656 6291.9560546875 168.70669555664062 6892.900390625 168.74546813964844 8490.3232421875 168.7539825439453 7090.0712890625 168.76593017578125 13171.029296875 168.7789764404297 10372.5380859375 168.7865753173828 9724.7802734375 168.79908752441406 16653.4765625 168.81190490722656 16748.599609375 168.82533264160156 12625.0166015625 168.83309936523438 11910.654296875 168.84048461914062 11298.828125 168.84727478027344 11428.275390625 168.85911560058594 15766.34375 168.86790466308594 13686.19140625 168.87298583984375 15750.51171875 168.8793182373047 16890.404296875 168.89938354492188 20375.01171875 168.90565490722656 24375.830078125 168.9184112548828 31200.455078125 168.92742919921875 22192.87890625 168.9385986328125 36920.734375 168.95877075195312 45943.5 168.97198486328125 53104.40625 168.98497009277344 75197.453125 169.01422119140625 10247004.0 169.0382080078125 76630.7578125 169.05126953125 52918.92578125 169.06443786621094 47337.515625 169.072021484375 36091.90234375 169.08448791503906 37838.3515625 169.09268188476562 25076.400390625 169.10430908203125 31498.798828125 169.11761474609375 28610.462890625 169.12657165527344 16704.337890625 169.13758850097656 16476.650390625 169.14454650878906 18898.490234375 169.15187072753906 15894.13671875 169.1588897705078 14085.017578125 169.16481018066406 14448.3310546875 169.17796325683594 13587.6181640625 169.18455505371094 14672.8125 169.19747924804688 14322.6103515625 169.21060180664062 17600.861328125 169.22378540039062 14140.5888671875 169.2319793701172 9351.8681640625 169.24392700195312 12259.3642578125 169.2516632080078 9142.755859375 169.259521484375 7147.06640625 169.27101135253906 9788.125 169.27915954589844 6446.392578125 169.29074096679688 10084.921875 169.3040771484375 7778.75732421875 169.31739807128906 8388.0576171875 169.3263397216797 5553.76416015625 169.33116149902344 6582.09375 169.33859252929688 5045.57958984375 169.3505096435547 9729.18359375 169.37655639648438 7770.72998046875 169.38487243652344 5208.7021484375 169.3922576904297 4533.70849609375 169.3976593017578 5505.94873046875 169.45083618164062 5845.744140625 169.46197509765625 3864.873779296875 169.47056579589844 6713.5419921875 169.6512908935547 12326.3369140625 170.0172119140625 63140.2890625 192.2247314453125 4358.15185546875 192.3375701904297 9028.2890625 199.562744140625 5244.078125 199.58309936523438 5147.58837890625 199.60472106933594 9883.048828125 199.63058471679688 8360.8681640625 199.64804077148438 9323.03515625 199.65963745117188 9663.037109375 199.69351196289062 8976.0302734375 199.7654571533203 11457.9033203125 199.79249572753906 4807.5283203125 199.81588745117188 7290.07958984375 199.8469696044922 7538.83056640625 199.87571716308594 6107.26611328125 199.92898559570312 5296.255859375 199.9532012939453 4431.25048828125 204.0580291748047 4088.32861328125 206.03173828125 5849.5986328125 206.41253662109375 4871.03271484375 206.45982360839844 4090.966552734375 221.65589904785156 4289.65380859375 231.4969940185547 4183.552734375 240.60948181152344 4501.67724609375 250.2368927001953 4384.67919921875 254.38223266601562 3956.691650390625 260.75970458984375 9186.814453125 271.2269287109375 12810.2109375 278.59759521484375 4359.06494140625 280.34759521484375 4414.140625 280.90301513671875 4561.58544921875 283.8615417480469 10217.525390625 327.8226318359375 4162.060546875 330.0270080566406 6163.52685546875 340.5013732910156 4042.1904296875 340.587158203125 8882.9462890625 340.69189453125 6273.68896484375 340.7518615722656 28280.162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676661 PEPMASS=361.017395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676661 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676661 SCANS=280 85.17356872558594 3897.005126953125 85.18569946289062 13311.2373046875 85.19937896728516 4295.0166015625 91.55750274658203 4202.79541015625 95.64179229736328 6384.85107421875 95.64842224121094 5278.02978515625 95.67498779296875 12642.8564453125 95.69306945800781 8531.064453125 95.6999740600586 11306.46875 95.70572662353516 3486.92626953125 95.72193145751953 4500.24658203125 95.7314682006836 10288.119140625 95.74819946289062 4664.904296875 95.75961303710938 9262.2841796875 95.77092742919922 6752.0546875 95.80746459960938 4049.514892578125 102.71746826171875 3736.3916015625 125.0241928100586 9286.8427734375 128.45228576660156 3896.10205078125 129.68077087402344 4069.69580078125 131.25271606445312 5923.9365234375 133.58094787597656 4066.445068359375 133.6182861328125 8145.046875 133.62496948242188 9762.314453125 133.64732360839844 7488.8798828125 133.6599884033203 7073.2158203125 133.68504333496094 5452.703125 133.69447326660156 7996.6171875 133.71693420410156 7481.1298828125 133.7674560546875 6006.53955078125 133.77761840820312 3764.39453125 133.82115173339844 4373.3193359375 142.24794006347656 4551.400390625 157.44334411621094 4769.01806640625 166.8911590576172 5140.0224609375 169.014404296875 138744.40625 173.5826416015625 4737.78759765625 192.33409118652344 7969.80224609375 197.10536193847656 3941.34228515625 197.11932373046875 3863.535400390625 198.78024291992188 8655.708984375 199.53140258789062 4163.173828125 199.56260681152344 10825.830078125 199.5930633544922 7673.03173828125 199.61376953125 9405.044921875 199.63458251953125 7750.5537109375 199.6702880859375 6861.3427734375 199.6971893310547 8956.7763671875 199.71731567382812 7550.28173828125 199.76112365722656 11594.970703125 199.79537963867188 4520.43701171875 199.84498596191406 7827.755859375 199.87225341796875 4626.07421875 199.93263244628906 4432.58251953125 200.25750732421875 4327.427734375 206.03823852539062 5136.8583984375 208.63510131835938 3832.2734375 260.76922607421875 7302.2216796875 271.21954345703125 9867.2412109375 283.8626403808594 14399.130859375 330.05816650390625 4696.12890625 330.10400390625 6046.18017578125 330.2371520996094 5568.6845703125 340.5952453613281 9127.4453125 340.74200439453125 27749.24609375 340.8437805175781 4976.0654296875 354.24859619140625 12755.4599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676662 PEPMASS=169.014328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676662 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676662 SCANS=286 55.97825622558594 8759.22265625 55.981422424316406 8100.9345703125 55.98802185058594 10587.919921875 55.99063491821289 12080.2724609375 55.99307632446289 19036.14453125 55.99702453613281 10674.146484375 56.0005989074707 23473.50390625 56.00407791137695 26425.1171875 56.00933074951172 21137.76171875 56.01230239868164 19944.248046875 56.016204833984375 12418.12890625 56.02157211303711 17058.822265625 56.02546310424805 14493.3095703125 56.02748107910156 15063.9150390625 56.03388214111328 11269.8037109375 56.03805923461914 7350.9833984375 56.040199279785156 9595.5986328125 56.04607009887695 17187.404296875 56.05268478393555 4577.75390625 56.05819320678711 15451.41015625 56.063297271728516 5056.9169921875 56.065120697021484 3774.983642578125 56.07026290893555 13763.5087890625 56.075355529785156 4928.94384765625 56.080108642578125 6352.9814453125 56.08261489868164 11072.119140625 56.08699035644531 4993.2158203125 56.09484100341797 11440.2587890625 56.10016632080078 5654.2998046875 56.107215881347656 5081.25146484375 56.11125946044922 4499.0830078125 56.119056701660156 5212.2822265625 60.220481872558594 4565.1357421875 63.535789489746094 3366.01123046875 71.28470611572266 4519.78662109375 71.90728759765625 4424.34228515625 71.9115982055664 8283.765625 71.91541290283203 7904.19873046875 71.92092895507812 6584.494140625 71.92610931396484 11750.060546875 71.93083953857422 18419.044921875 71.93840026855469 17995.814453125 71.94287109375 14068.7724609375 71.94851684570312 13350.31640625 71.95596313476562 8903.837890625 71.96182250976562 6478.33740234375 71.96602630615234 5691.6962890625 71.97370147705078 8169.234375 71.97801208496094 6018.39697265625 71.98401641845703 7119.42626953125 71.99187469482422 9125.037109375 71.9952621459961 5913.44580078125 72.00041961669922 5640.724609375 72.00709533691406 6865.05224609375 72.00968933105469 8235.783203125 72.01811218261719 4341.58154296875 72.0277099609375 7548.2841796875 72.04451751708984 4566.1611328125 78.57510375976562 3995.303466796875 79.01895141601562 4656.56103515625 81.03486633300781 11765.4423828125 85.17921447753906 4232.90380859375 85.18641662597656 6811.92724609375 85.19242858886719 9901.3681640625 85.20191955566406 5582.810546875 85.20588684082031 4133.74853515625 86.74417114257812 3945.1884765625 95.75946807861328 11212.1328125 95.76567077636719 5542.150390625 95.771728515625 10429.30859375 95.77778625488281 8322.923828125 95.78749084472656 11000.9443359375 95.79846954345703 6515.1552734375 95.8097915649414 7236.396484375 95.82552337646484 8031.00048828125 95.84907531738281 7133.314453125 95.85355377197266 8735.419921875 95.8595962524414 3947.490966796875 95.88082885742188 5683.4501953125 95.8929214477539 4218.37060546875 95.90502166748047 4458.783203125 95.91188049316406 3904.832275390625 95.93179321289062 4684.95361328125 97.02930450439453 13182.0947265625 97.91889190673828 4341.84326171875 124.61874389648438 10129.36328125 124.83253479003906 11860.0771484375 124.83639526367188 8491.0224609375 124.84514617919922 11418.0048828125 124.84896850585938 6578.29296875 124.85356903076172 15911.9169921875 124.85762023925781 12462.423828125 124.8662109375 13293.3798828125 124.87022399902344 10647.5078125 124.87894439697266 15237.4638671875 124.88261413574219 9596.2177734375 124.88733673095703 19295.61328125 124.89141845703125 17033.369140625 124.89567565917969 16711.865234375 124.89959716796875 12600.84375 124.9041976928711 20070.580078125 124.90827941894531 17517.1875 124.91268920898438 21102.337890625 124.91647338867188 14630.34375 124.92108917236328 23321.02734375 124.92513275146484 17527.287109375 124.92948913574219 26721.498046875 124.93370056152344 24837.6328125 124.93754577636719 19768.4609375 124.9421615600586 28892.83984375 124.9465103149414 31499.177734375 124.94996643066406 17787.916015625 124.95482635498047 37623.80078125 124.95903778076172 32976.171875 124.96295166015625 24043.326171875 124.96746826171875 45263.27734375 124.97176361083984 44224.23046875 124.97563934326172 36777.359375 124.98009490966797 45925.72265625 124.98442840576172 56730.7890625 124.98851776123047 55110.36328125 124.99266052246094 54603.48046875 124.99700164794922 69329.5625 125.00127410888672 80819.6328125 125.00537872314453 78199.3125 125.00975036621094 77573.3828125 125.02466583251953 12055135.0 125.03924560546875 63717.64453125 125.04352569580078 83216.5546875 125.04759979248047 72639.140625 125.05192565917969 72416.4375 125.05616760253906 66719.671875 125.06040954589844 60155.3203125 125.06448364257812 46178.265625 125.06875610351562 46567.7890625 125.07319641113281 50736.6171875 125.07707977294922 34944.37890625 125.08145141601562 33552.55859375 125.08586883544922 42494.9921875 125.08988189697266 31116.18359375 125.09402465820312 25936.951171875 125.0986099243164 35808.828125 125.10238647460938 23074.466796875 125.10690307617188 25279.86328125 125.11119079589844 26577.94140625 125.1153564453125 23025.267578125 125.1193618774414 18810.80859375 125.12389373779297 22973.671875 125.12802124023438 20389.634765625 125.13232421875 20466.91015625 125.13636779785156 16568.88671875 125.14085388183594 20021.658203125 125.1447525024414 14403.6484375 125.15351867675781 17383.150390625 125.15747833251953 13738.037109375 125.16630554199219 19187.80078125 125.1700439453125 11433.244140625 125.19173431396484 13670.009765625 125.19529724121094 8055.2548828125 125.20014953613281 15826.234375 125.20404052734375 10223.28125 125.21287536621094 13160.6845703125 125.21666717529297 8392.7236328125 125.30606842041016 12081.6318359375 125.4253921508789 4622.0341796875 125.43109893798828 9785.3076171875 125.43679809570312 4962.8740234375 133.7332763671875 5874.80517578125 133.74737548828125 7697.904296875 133.755615234375 5374.97265625 133.76673889160156 8240.068359375 133.78121948242188 7484.16259765625 133.7980499267578 4126.146484375 133.8375244140625 5933.263671875 133.8449249267578 7484.43310546875 133.85501098632812 7356.82958984375 133.88710021972656 5832.19580078125 166.90765380859375 5744.31640625 169.0145263671875 154513.65625 END IONS BEGIN IONS TITLE=CCMSLIB00006676663 PEPMASS=339.03598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676663 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676663 SCANS=244 85.18270874023438 4104.01611328125 85.18843078613281 7224.3974609375 85.20043182373047 10396.326171875 86.7320327758789 4410.205078125 86.90521240234375 4348.27587890625 87.74298858642578 3724.47265625 91.7987289428711 5018.20068359375 95.73517608642578 6053.32080078125 95.74027252197266 4091.303955078125 95.76219940185547 12882.791015625 95.7702865600586 5479.53173828125 95.77664184570312 8251.76953125 95.78990173339844 6217.7841796875 95.7955322265625 7078.64697265625 95.81194305419922 8022.8583984375 95.82470703125 6889.78759765625 95.85223388671875 5747.40625 95.8587417602539 5222.64990234375 95.87319946289062 6660.4482421875 95.88739013671875 4340.95751953125 95.9480209350586 3960.59326171875 102.7070541381836 6385.51416015625 106.99824523925781 3638.63330078125 112.57707214355469 3648.843017578125 124.01631164550781 5518.50732421875 125.02466583251953 641394.0 126.0280532836914 14102.224609375 131.2471466064453 7038.44287109375 133.7385711669922 8120.169921875 133.7530975341797 6999.9384765625 133.78244018554688 6984.966796875 133.79747009277344 5315.91650390625 133.81724548339844 5533.96826171875 133.84353637695312 8785.5185546875 133.94830322265625 4398.68359375 135.32260131835938 3657.470947265625 137.1240692138672 3753.719970703125 138.95811462402344 4626.51025390625 139.2534637451172 4169.0078125 155.86769104003906 3737.45654296875 164.21546936035156 4049.61865234375 166.89111328125 7783.4375 168.37039184570312 5864.05224609375 168.38021850585938 12078.8974609375 168.4759063720703 3858.272705078125 168.48207092285156 5692.671875 168.49453735351562 4062.508544921875 168.5081024169922 4843.71337890625 168.5343780517578 4985.263671875 168.5491943359375 3724.961669921875 168.56072998046875 6493.46728515625 168.57411193847656 5490.82568359375 168.58132934570312 5408.1884765625 168.58827209472656 4836.28759765625 168.59478759765625 4735.580078125 168.60720825195312 6501.32763671875 168.6204071044922 7140.384765625 168.63294982910156 7057.1884765625 168.64117431640625 6313.064453125 168.64732360839844 7452.00146484375 168.66148376464844 6253.96728515625 168.66693115234375 8135.71533203125 168.68006896972656 8584.3515625 168.68804931640625 6833.76123046875 168.69369506835938 7732.22216796875 168.7019805908203 6911.9326171875 168.71311950683594 10388.654296875 168.73306274414062 12755.1943359375 168.74603271484375 9344.884765625 168.7545623779297 8560.353515625 168.7664794921875 12922.8125 168.7748565673828 9233.3916015625 168.7796630859375 12487.822265625 168.79164123535156 10847.787109375 168.79957580566406 12999.662109375 168.80751037597656 11317.41796875 168.81434631347656 12595.62109375 168.81967163085938 13115.6923828125 168.82681274414062 14775.2626953125 168.83302307128906 16245.427734375 168.83998107910156 14307.1689453125 168.84632873535156 15468.623046875 168.85879516601562 21445.580078125 168.87351989746094 17835.732421875 168.87937927246094 20880.103515625 168.8867645263672 19915.75 168.89285278320312 21866.17578125 168.9004364013672 20620.1875 168.90774536132812 22492.240234375 168.9129180908203 26115.033203125 168.91944885253906 29768.41796875 168.927490234375 28191.115234375 168.93276977539062 33084.04296875 168.93951416015625 37105.4765625 168.946044921875 38616.30078125 168.95335388183594 39358.83203125 168.9602508544922 43708.75390625 168.9657745361328 53666.84765625 168.9790802001953 67631.6171875 168.98538208007812 73403.796875 168.9916229248047 44072.75 169.01429748535156 11935988.0 169.03878784179688 75207.890625 169.0458984375 60781.953125 169.05795288085938 60457.140625 169.06561279296875 46425.65625 169.07179260253906 44690.6328125 169.0786895751953 39829.13671875 169.0850830078125 37679.421875 169.09231567382812 31002.1796875 169.09869384765625 30771.259765625 169.10487365722656 30101.03125 169.11199951171875 25495.25 169.11935424804688 22382.52734375 169.12535095214844 23110.775390625 169.1314239501953 25072.712890625 169.13848876953125 21551.876953125 169.14688110351562 17844.23828125 169.1513671875 20651.69921875 169.1587371826172 17556.16015625 169.16476440429688 18756.744140625 169.17745971679688 18256.599609375 169.18505859375 15759.767578125 169.19189453125 14501.83984375 169.1989288330078 14640.2705078125 169.2043914794922 15672.302734375 169.21749877929688 16288.99609375 169.2259979248047 10248.693359375 169.23329162597656 10126.51953125 169.23870849609375 10916.3798828125 169.2444305419922 12827.9248046875 169.2576904296875 12775.240234375 169.2652587890625 9409.2490234375 169.2733154296875 8031.95556640625 169.284423828125 10540.7998046875 169.2915496826172 9322.44921875 169.29904174804688 7613.61181640625 169.30526733398438 8046.970703125 169.31124877929688 9849.064453125 169.33091735839844 9258.8017578125 169.34414672851562 10853.3388671875 169.3565673828125 9652.193359375 169.36444091796875 7945.26123046875 169.38421630859375 8569.3271484375 169.3919677734375 5576.04736328125 169.40423583984375 7904.044921875 169.4173126220703 8243.7421875 169.43089294433594 5749.94482421875 169.43905639648438 4746.48828125 169.44448852539062 5561.9736328125 169.45758056640625 5919.529296875 169.46612548828125 4877.705078125 169.47103881835938 6541.8125 169.48423767089844 6252.07666015625 169.49758911132812 5881.28173828125 169.53099060058594 5733.70166015625 169.6520538330078 13335.734375 170.01747131347656 297233.40625 170.03271484375 5975.564453125 173.3894500732422 4014.7734375 192.325439453125 7133.0390625 198.78643798828125 6443.58203125 199.5701446533203 9310.1279296875 199.75723266601562 4325.44677734375 199.7781524658203 8752.3115234375 199.81954956054688 6716.47509765625 199.8569793701172 7570.2373046875 199.8814697265625 9276.0009765625 199.89913940429688 8415.6337890625 199.9519500732422 7462.9345703125 199.97689819335938 8840.0830078125 200.03517150878906 8207.2646484375 206.03555297851562 6184.7001953125 213.34764099121094 3597.1982421875 218.67794799804688 4025.001953125 220.73475646972656 3764.8359375 249.884521484375 5093.9609375 260.7641906738281 7390.263671875 271.209716796875 12149.150390625 274.20928955078125 3929.28564453125 277.3642883300781 4811.8154296875 280.0263671875 4350.1142578125 280.6413879394531 5720.34521484375 283.8629455566406 11387.5439453125 291.7651062011719 4738.70654296875 323.669921875 5164.94775390625 330.2276916503906 6412.79833984375 330.35858154296875 4804.06591796875 330.5743408203125 4516.388671875 330.663330078125 4823.0380859375 340.58917236328125 9223.2080078125 340.693603515625 5723.40771484375 340.7658386230469 6691.17919921875 340.80419921875 25527.69921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676664 PEPMASS=169.014709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676664 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676664 SCANS=242 55.2882194519043 108214.84375 55.29008483886719 97620.7265625 55.29427719116211 126296.921875 55.297000885009766 205285.703125 55.30046463012695 350932.65625 55.30629348754883 150969.5 55.308448791503906 223701.421875 55.312442779541016 324266.1875 55.31487274169922 234638.71875 55.31962203979492 251629.40625 55.32297134399414 354231.1875 55.326515197753906 186648.84375 55.329830169677734 198140.96875 55.33293533325195 168375.171875 55.33577346801758 228099.21875 55.33845520019531 181920.765625 55.34010314941406 98154.671875 55.344512939453125 152060.640625 55.34825897216797 327736.3125 55.35322189331055 126556.0234375 55.35690689086914 170630.328125 55.36040115356445 255527.25 55.36953353881836 182045.515625 55.37336349487305 144305.796875 55.379093170166016 149469.09375 55.3815803527832 193749.5 55.385887145996094 76806.40625 55.39077377319336 128289.78125 55.39353561401367 182938.515625 55.39841842651367 76378.9453125 55.40291976928711 84361.2109375 55.40543746948242 114368.1640625 55.41490936279297 92116.6171875 55.41767501831055 121673.59375 55.4299430847168 67415.4609375 61.125118255615234 57433.10546875 71.0105972290039 68335.6640625 71.01911926269531 68764.5546875 71.02461242675781 114023.703125 71.0271987915039 166575.15625 71.03617858886719 135959.390625 71.04150390625 222533.75 71.0449447631836 238929.203125 71.05272674560547 182955.671875 71.05956268310547 149092.046875 71.06813049316406 73335.9296875 71.0718994140625 76697.171875 71.07958221435547 175880.5 71.08493041992188 97301.9375 71.08920288085938 104863.8828125 71.09561920166016 197411.5625 71.1114273071289 151280.40625 71.1186752319336 61081.40234375 71.12181091308594 66851.8125 71.12869262695312 62754.52734375 71.13508605957031 96667.625 71.13920593261719 112502.90625 71.1530990600586 64002.3125 71.15617370605469 71307.4921875 71.17328643798828 69374.4375 71.1915283203125 66478.65625 81.03520965576172 138146.140625 81.3700180053711 59334.5234375 85.25249481201172 213353.625 85.28071594238281 55472.4296875 94.55303955078125 111746.5078125 94.55945587158203 137300.328125 94.57170867919922 76369.171875 94.5795669555664 162930.546875 94.5860595703125 184408.90625 94.59619140625 108701.2265625 94.60347747802734 103397.09375 94.63253021240234 136972.34375 94.66034698486328 140533.515625 94.68144226074219 86613.546875 94.6923599243164 108789.75 94.69913482666016 74691.4921875 94.71974182128906 87405.140625 94.7436294555664 64302.36328125 94.78820037841797 63248.37109375 97.02957916259766 102167.03125 100.67581176757812 64614.47265625 110.1114273071289 71504.25 124.01481628417969 62305.97265625 124.62149047851562 97956.328125 124.90863800048828 246139.046875 124.9126205444336 162995.09375 124.92139434814453 244001.546875 124.92538452148438 189559.265625 124.94676971435547 340055.9375 124.95054626464844 204291.5625 124.97203063964844 415004.09375 124.9760513305664 408114.84375 124.98465728759766 528954.3125 124.98880767822266 464512.15625 124.99313354492188 789390.6875 124.99714660644531 511481.875 125.00153350830078 896167.75 125.00569152832031 898467.8125 125.01001739501953 677945.9375 125.02476501464844 120695192.0 125.03950500488281 693320.5 125.04370880126953 765649.25 125.04798889160156 687012.5625 125.0522689819336 867175.25 125.05624389648438 510394.34375 125.06492614746094 525692.5625 125.069091796875 395810.3125 125.0733413696289 478730.21875 125.07752990722656 420766.125 125.09873962402344 331265.5625 125.1028823852539 254103.671875 125.14533233642578 231810.53125 125.1492919921875 141308.234375 131.2317657470703 76496.4296875 132.0869598388672 69361.8515625 132.09556579589844 136610.9375 132.1046600341797 80113.71875 132.11526489257812 111663.875 132.16209411621094 65038.19140625 132.17530822753906 131886.03125 132.22698974609375 65001.2265625 132.26637268066406 71704.609375 132.31178283691406 86060.8125 149.9010467529297 61004.296875 151.55714416503906 71645.328125 169.01461791992188 4321732.5 170.62838745117188 64800.55859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676665 PEPMASS=339.036499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676665 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676665 SCANS=231 85.2365951538086 5895.3173828125 85.24908447265625 9122.244140625 85.25318908691406 8849.2470703125 85.2656021118164 4152.52685546875 88.48596954345703 3663.238525390625 88.77933502197266 4112.81640625 89.7393569946289 4216.84375 90.67281341552734 3549.14208984375 94.56969451904297 5788.20654296875 94.5781478881836 6531.650390625 94.58296203613281 3523.077392578125 94.58903503417969 4375.08447265625 94.59479522705078 8901.8759765625 94.60517883300781 10202.1484375 94.60955047607422 8629.240234375 94.617431640625 7606.841796875 94.62904357910156 7653.15380859375 94.64183044433594 5554.9521484375 94.64977264404297 8041.24755859375 94.66104125976562 6017.66064453125 94.68360900878906 9247.65234375 94.69464111328125 5153.03369140625 94.71134948730469 9748.798828125 94.72134399414062 3972.80908203125 94.73763275146484 5753.4931640625 94.759521484375 3551.5966796875 94.76360321044922 3838.2314453125 116.09688568115234 4268.8017578125 124.01631927490234 5703.01123046875 125.02487182617188 582674.6875 126.02823638916016 15193.982421875 132.1215057373047 5722.76416015625 132.13162231445312 9997.5634765625 132.1491241455078 5826.552734375 132.1816864013672 4955.50830078125 132.20370483398438 3994.01904296875 132.21737670898438 5550.76025390625 132.24945068359375 3715.809814453125 132.26026916503906 7190.5166015625 157.0126495361328 4172.2978515625 168.3807373046875 9074.0927734375 168.54132080078125 5515.576171875 168.54776000976562 3941.44384765625 168.56094360351562 5014.49462890625 168.5726318359375 4103.99365234375 168.5810089111328 7081.33935546875 168.6070098876953 7180.5712890625 168.6189727783203 5514.8466796875 168.62728881835938 6440.21875 168.63592529296875 4922.51806640625 168.640869140625 5583.5361328125 168.652587890625 7015.005859375 168.6608428955078 6428.33056640625 168.6680450439453 5543.69677734375 168.6797332763672 8226.9150390625 168.6878204345703 6309.0322265625 168.69940185546875 8241.794921875 168.7075653076172 7350.7451171875 168.7159881591797 7000.42236328125 168.72019958496094 8926.4970703125 168.73202514648438 8736.45703125 168.74069213867188 9069.1630859375 168.74710083007812 9066.4130859375 168.75926208496094 12245.908203125 168.7709503173828 8260.130859375 168.7794647216797 13003.15625 168.78868103027344 8676.66015625 168.79811096191406 10009.0419921875 168.8054962158203 11751.0048828125 168.81944274902344 14796.5693359375 168.83274841308594 13054.0439453125 168.84584045410156 17495.400390625 168.85401916503906 14373.759765625 168.8659210205078 16646.16796875 168.8790283203125 20858.705078125 168.8920135498047 25571.193359375 168.9004669189453 20608.146484375 168.91249084472656 28386.220703125 168.9248504638672 29648.373046875 168.93264770507812 31867.576171875 168.9456329345703 38142.56640625 168.96575927734375 51880.765625 168.9728546142578 53290.7265625 168.9849090576172 83780.9921875 168.99160766601562 39930.703125 169.01455688476562 11537264.0 169.03904724121094 69142.4453125 169.0506134033203 74439.1484375 169.0587615966797 51519.6328125 169.070556640625 48097.15234375 169.0792694091797 34641.49609375 169.08494567871094 32474.412109375 169.09156799316406 34155.0390625 169.10435485839844 27450.732421875 169.11135864257812 25076.837890625 169.11839294433594 24299.955078125 169.1264190673828 20227.021484375 169.1315460205078 21397.0546875 169.14437866210938 20601.53125 169.1581573486328 16467.07421875 169.1651153564453 16432.173828125 169.1717987060547 16642.619140625 169.1845703125 15693.0419921875 169.19337463378906 11761.7998046875 169.204345703125 16181.453125 169.21226501464844 11831.6259765625 169.22354125976562 10897.548828125 169.23150634765625 11208.0712890625 169.24456787109375 12926.0498046875 169.2544403076172 8677.560546875 169.2637939453125 11358.703125 169.2779083251953 9899.345703125 169.2860870361328 7802.73876953125 169.29190063476562 8242.7685546875 169.29830932617188 7653.619140625 169.31100463867188 9351.365234375 169.32432556152344 7652.38916015625 169.3379364013672 7440.72998046875 169.35076904296875 7486.607421875 169.35958862304688 6072.76123046875 169.36489868164062 6672.0732421875 169.37161254882812 6444.7373046875 169.38427734375 8920.3916015625 169.39675903320312 8069.33984375 169.4049072265625 6362.31884765625 169.41261291503906 4598.27099609375 169.41928100585938 4493.39306640625 169.43077087402344 5805.58349609375 169.44476318359375 6165.7890625 169.4786834716797 4361.70703125 169.4846649169922 4821.927734375 169.49148559570312 5215.56787109375 169.5160675048828 3663.398681640625 169.52471923828125 5441.06005859375 169.53372192382812 4080.995849609375 169.53761291503906 4396.2431640625 169.6544952392578 9044.578125 170.01773071289062 224004.984375 171.44027709960938 4944.63671875 188.35870361328125 3873.87158203125 197.3428192138672 5228.41259765625 197.3621826171875 12000.5283203125 197.3936004638672 9102.6376953125 197.4145050048828 6747.3564453125 197.4261932373047 6182.69921875 197.4484100341797 10979.7080078125 197.5184783935547 9693.046875 197.53778076171875 4558.791015625 197.5584259033203 4958.06494140625 197.59698486328125 8501.2412109375 197.63848876953125 5801.2734375 197.67971801757812 7835.17236328125 197.7056121826172 4236.17578125 199.07351684570312 6285.55615234375 199.87901306152344 6710.33984375 238.48675537109375 4216.341796875 238.58740234375 3790.433349609375 240.17953491210938 3625.00146484375 242.392822265625 3911.92431640625 248.82119750976562 3991.223876953125 249.6173095703125 3684.85302734375 256.9337463378906 3907.6279296875 258.714599609375 4139.38623046875 260.9320983886719 6612.7578125 263.22747802734375 4085.74267578125 271.1209411621094 6244.76220703125 271.1451110839844 5207.4296875 276.0003967285156 3590.896728515625 280.1679382324219 4651.22998046875 281.6737365722656 5020.36767578125 281.9835510253906 4231.5595703125 283.86407470703125 18461.375 305.736083984375 4379.36279296875 326.2348937988281 5426.83544921875 326.3943786621094 6134.0869140625 340.80859375 12919.7900390625 341.0131530761719 26472.26171875 341.11773681640625 5106.2421875 341.150390625 3982.109130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676666 PEPMASS=361.01828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676666 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676666 SCANS=268 85.2492904663086 3578.068115234375 85.25325775146484 7448.095703125 85.27029418945312 6572.11865234375 91.95934295654297 4176.88232421875 94.49508666992188 5476.05517578125 94.5002670288086 9446.48828125 94.52128601074219 7259.5390625 94.52825927734375 15074.7705078125 94.54122924804688 10883.4580078125 94.57207489013672 6223.21923828125 94.58243560791016 10627.10546875 94.5929183959961 5293.13818359375 94.60639190673828 9902.939453125 94.6141357421875 4949.6240234375 94.63225555419922 8669.1298828125 94.65361022949219 3799.532470703125 94.65914154052734 7937.4072265625 94.68658447265625 5382.62939453125 109.19847106933594 3642.2060546875 124.24273681640625 3836.895751953125 125.01763153076172 7211.5625 125.02462768554688 6651.00439453125 130.40817260742188 3405.777099609375 132.01499938964844 8475.6416015625 132.0241241455078 9507.50390625 132.045166015625 5557.91162109375 132.05409240722656 6583.47216796875 132.07012939453125 8610.5869140625 132.08584594726562 6157.5048828125 132.09437561035156 3935.943359375 132.10479736328125 6091.998046875 132.1114044189453 4639.4677734375 132.14451599121094 6505.64501953125 132.17807006835938 5993.08544921875 132.18878173828125 5220.966796875 156.49755859375 3483.079345703125 166.9894256591797 5039.47802734375 169.014404296875 129531.0859375 180.46917724609375 4115.69384765625 184.15011596679688 4448.61962890625 193.8087158203125 3664.294189453125 197.1826629638672 5513.26708984375 197.201904296875 12302.541015625 197.24058532714844 8268.2138671875 197.28494262695312 13846.296875 197.3138885498047 8963.0234375 197.34719848632812 8940.5791015625 197.3784637451172 7713.748046875 197.4012908935547 6488.76904296875 197.42184448242188 4764.70263671875 197.4617462158203 5468.88623046875 197.4816131591797 5823.123046875 197.5052947998047 5119.1533203125 199.07212829589844 4608.8203125 199.87960815429688 7707.03759765625 206.1584930419922 6032.47509765625 214.65701293945312 3928.288818359375 225.85157775878906 4042.88232421875 260.91961669921875 8345.9443359375 271.2232360839844 7072.8388671875 283.86474609375 16665.314453125 299.7168273925781 3691.4833984375 317.0129089355469 5282.69921875 325.94293212890625 5386.7294921875 326.10882568359375 6226.50341796875 326.3146057128906 4007.26611328125 328.38189697265625 5268.98828125 340.7941589355469 10415.810546875 340.9723815917969 5540.09619140625 341.02685546875 24767.861328125 341.0771789550781 5303.2294921875 354.2427978515625 10141.7431640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676667 PEPMASS=169.014664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676667 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676667 SCANS=242 55.27174758911133 224026.109375 55.276268005371094 110398.71875 55.27822494506836 116895.453125 55.28080749511719 247490.359375 55.283599853515625 426336.25 55.285858154296875 342742.5625 55.28834533691406 301303.28125 55.29397964477539 297558.0 55.2971305847168 350776.4375 55.300323486328125 352658.96875 55.30713653564453 445468.625 55.310672760009766 195870.328125 55.313812255859375 227029.84375 55.31684875488281 178076.4375 55.32013702392578 254192.625 55.32288360595703 159682.9375 55.328269958496094 117565.84375 55.33142852783203 301823.71875 55.34065628051758 252352.515625 55.34580993652344 145136.0 55.34901809692383 160151.4375 55.35283660888672 194407.90625 55.3576545715332 249370.8125 55.36067199707031 165053.046875 55.36486053466797 176028.84375 55.369808197021484 180275.15625 55.372718811035156 118439.1015625 55.376861572265625 138304.703125 55.381629943847656 118487.140625 55.38480758666992 122611.1328125 55.38900375366211 136452.234375 55.393455505371094 123808.4453125 55.400875091552734 109041.703125 56.67720413208008 79026.5703125 57.97040557861328 80305.65625 63.410831451416016 78073.4375 70.98616790771484 103144.0625 71.0027084350586 178258.40625 71.0065689086914 212521.609375 71.0099868774414 101525.7109375 71.01244354248047 80208.140625 71.02342224121094 390660.3125 71.03007507324219 214424.640625 71.03382110595703 76764.5 71.03704071044922 202018.640625 71.0413589477539 115882.40625 71.04806518554688 127554.84375 71.0540771484375 199362.140625 71.06532287597656 104637.1015625 71.07209014892578 161427.953125 71.07603454589844 109831.5859375 71.08377838134766 119142.5078125 71.08829498291016 180293.6875 71.09393310546875 143523.296875 71.10122680664062 118929.9140625 71.10575866699219 98451.2890625 71.1112289428711 111873.8046875 71.11920928955078 85668.15625 71.13753509521484 71272.390625 77.34709930419922 69862.90625 81.03504180908203 81072.4140625 85.24964904785156 76508.34375 85.25530242919922 239473.390625 85.26837158203125 86822.1953125 85.30782318115234 80817.703125 85.68446350097656 74083.84375 88.4734878540039 88514.96875 94.52593231201172 120244.8515625 94.53089904785156 77745.046875 94.55262756347656 246704.546875 94.56297302246094 119283.7734375 94.5734634399414 131921.0625 94.58580780029297 76292.8984375 94.59093475341797 116113.4375 94.59658813476562 130672.515625 94.61054992675781 90163.4296875 94.62664794921875 92125.96875 94.63314056396484 102627.703125 94.63837432861328 77160.3359375 94.64620208740234 116395.3203125 94.65261840820312 105570.546875 94.66023254394531 82144.328125 94.67281341552734 120200.1953125 94.69988250732422 67523.140625 94.70524597167969 77435.671875 94.76939392089844 61566.01953125 100.89697265625 77217.7265625 117.26919555664062 61119.11328125 119.65442657470703 65244.11328125 124.96778106689453 393509.59375 124.97188568115234 343927.34375 124.98885345458984 490443.5 124.9930191040039 546675.1875 124.997314453125 680161.0625 125.00154876708984 772931.0 125.00564575195312 637118.125 125.00994873046875 695182.125 125.01410675048828 345912.34375 125.0248031616211 111507920.0 125.03475189208984 318807.125 125.0394058227539 625134.4375 125.0438461303711 830519.875 125.04790496826172 671833.0625 125.05218505859375 554436.25 125.0564193725586 642450.9375 125.07770538330078 424731.1875 125.08155822753906 252795.828125 125.12004089355469 232521.6875 125.12391662597656 93810.2421875 132.0506134033203 177260.1875 132.05841064453125 192245.3125 132.10084533691406 198211.515625 132.14817810058594 158967.9375 132.19422912597656 114693.7421875 132.2401885986328 76274.515625 166.98902893066406 126622.203125 169.01577758789062 221107.921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676668 PEPMASS=339.036743 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676668 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676668 SCANS=229 85.2564468383789 9305.2802734375 85.26978302001953 4400.158203125 85.27523803710938 5274.9287109375 94.51543426513672 4173.0947265625 94.52064514160156 6007.51123046875 94.53279876708984 6768.41259765625 94.54653930664062 13987.7412109375 94.56009674072266 11500.8720703125 94.56605529785156 7345.0556640625 94.5719985961914 4032.246337890625 94.57939147949219 5831.44140625 94.58699798583984 7515.2001953125 94.59672546386719 7017.55078125 94.5990219116211 7140.296875 94.61431121826172 7824.333984375 94.6205062866211 4987.78271484375 94.64035034179688 6477.5048828125 94.64469146728516 5710.7724609375 94.6573715209961 7020.4306640625 94.67302703857422 5134.7314453125 117.96021270751953 3952.1865234375 124.01627349853516 9234.1044921875 125.02490234375 631689.1875 126.0286636352539 13778.7353515625 127.95699310302734 3720.402587890625 129.39498901367188 4133.51708984375 132.04261779785156 11655.775390625 132.08282470703125 5315.09716796875 132.10887145996094 6615.46240234375 132.1288299560547 6974.85986328125 132.16152954101562 7577.7451171875 132.20494079589844 6249.09912109375 138.00665283203125 4674.21728515625 154.7071533203125 3722.5478515625 166.51986694335938 4043.43359375 166.9871063232422 5887.1787109375 168.37635803222656 13515.23046875 168.39739990234375 3336.903076171875 168.4025115966797 4849.10009765625 168.51495361328125 4845.20703125 168.5219268798828 5377.47216796875 168.53443908691406 5619.8779296875 168.54222106933594 4331.11328125 168.54820251464844 5456.48779296875 168.55650329589844 3907.326904296875 168.5617218017578 4338.98779296875 168.5738067626953 6424.1201171875 168.58778381347656 6522.7890625 168.5992889404297 4697.55908203125 168.60733032226562 6599.142578125 168.6208953857422 6188.345703125 168.62835693359375 5457.94189453125 168.6405792236328 7779.93310546875 168.64788818359375 7037.267578125 168.65969848632812 7288.734375 168.6738739013672 7358.6064453125 168.6938018798828 9401.3408203125 168.70144653320312 7031.88671875 168.7088623046875 6927.43896484375 168.7147674560547 7379.7763671875 168.7208251953125 8090.26513671875 168.72784423828125 7845.1630859375 168.7405242919922 10015.1650390625 168.74700927734375 10595.0419921875 168.759765625 12023.423828125 168.77349853515625 10645.63671875 168.79306030273438 14393.6669921875 168.80604553222656 13439.802734375 168.8198699951172 15078.44921875 168.83355712890625 14345.0126953125 168.8397216796875 16548.083984375 168.85247802734375 22470.25 168.861328125 15405.6904296875 168.872802734375 20692.3203125 168.88600158691406 23075.650390625 168.8944549560547 19943.44921875 168.9059295654297 28971.91796875 168.91909790039062 30925.763671875 168.9269256591797 29050.751953125 168.93406677246094 30946.240234375 168.94137573242188 33549.3203125 168.94630432128906 39752.3125 168.95916748046875 53517.578125 168.9789581298828 78644.984375 168.99124145507812 77317.90625 169.0146026611328 12206461.0 169.04476928710938 88421.65625 169.05410766601562 52251.78515625 169.06494140625 61531.25390625 169.07821655273438 45215.79296875 169.09153747558594 36044.96484375 169.09938049316406 29452.640625 169.1051025390625 31190.91796875 169.11810302734375 30682.2265625 169.13165283203125 24116.572265625 169.138671875 22644.380859375 169.1466522216797 18283.111328125 169.15223693847656 17711.029296875 169.1583709716797 19202.765625 169.16558837890625 17534.69921875 169.1718292236328 17602.005859375 169.1846466064453 17642.078125 169.19296264648438 13287.0009765625 169.20494079589844 15669.9658203125 169.21231079101562 13244.2392578125 169.218994140625 11599.634765625 169.22557067871094 11680.9013671875 169.23187255859375 11700.033203125 169.23861694335938 11032.1455078125 169.2512969970703 11726.369140625 169.25872802734375 10334.7294921875 169.26593017578125 9385.490234375 169.2721710205078 9731.6552734375 169.2782745361328 11011.2275390625 169.28526306152344 9294.6142578125 169.29763793945312 11023.91796875 169.3052978515625 8426.0107421875 169.31764221191406 11174.095703125 169.32601928710938 7559.51904296875 169.33192443847656 7346.03857421875 169.33851623535156 7404.92431640625 169.34521484375 7095.67578125 169.3577423095703 8775.78515625 169.3660888671875 6318.9541015625 169.37158203125 7392.04150390625 169.38487243652344 6488.84716796875 169.39222717285156 5898.2060546875 169.39942932128906 6280.66748046875 169.4045867919922 6745.77490234375 169.41256713867188 5109.7021484375 169.41836547851562 5422.728515625 169.43099975585938 7272.19287109375 169.4448699951172 5910.47412109375 169.45179748535156 5281.9833984375 169.4645538330078 6964.0283203125 169.472900390625 4087.490478515625 169.48452758789062 6280.02734375 169.49249267578125 4345.69970703125 169.49835205078125 4601.5107421875 169.5312042236328 5976.84375 170.01780700683594 340321.9375 192.46414184570312 7401.39453125 197.22396850585938 7193.189453125 197.24319458007812 10196.921875 197.2805633544922 5674.22509765625 197.32522583007812 12772.0224609375 197.3459930419922 5824.0146484375 197.3770294189453 8684.8310546875 197.40924072265625 8135.7158203125 197.4418182373047 10250.17578125 197.4964599609375 5043.806640625 197.51861572265625 4382.70263671875 197.5984344482422 4765.61767578125 197.64935302734375 4992.087890625 199.06773376464844 6970.787109375 199.87062072753906 9506.0087890625 206.1613006591797 7372.85986328125 209.9844970703125 4298.75927734375 271.4033508300781 12366.6201171875 278.557861328125 4179.52587890625 281.7119445800781 4393.35400390625 283.864013671875 15057.13671875 326.1702880859375 8229.443359375 326.2845764160156 5236.56005859375 326.36895751953125 5305.50732421875 340.79498291015625 9627.8916015625 341.03021240234375 24908.32421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676669 PEPMASS=361.018921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676669 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676669 SCANS=262 85.24540710449219 3553.214599609375 85.25423431396484 6868.55517578125 85.26790618896484 5301.28955078125 85.31535339355469 4270.82958984375 88.47322082519531 5368.56591796875 94.53617858886719 6931.62255859375 94.55347442626953 9315.0966796875 94.5590591430664 12592.3759765625 94.57296752929688 8517.21875 94.5795669555664 5780.29296875 94.58499145507812 7908.66455078125 94.59827423095703 7931.97900390625 94.61005401611328 7098.97705078125 94.6185531616211 4879.9677734375 94.62633514404297 5548.3173828125 94.6335220336914 9032.3857421875 94.64441680908203 6534.5458984375 94.65431213378906 5346.39501953125 94.66185760498047 4013.339111328125 110.58876037597656 3842.674072265625 124.71504211425781 4931.90087890625 125.02487182617188 7281.4697265625 131.33909606933594 5363.35791015625 132.01759338378906 3892.299072265625 132.05401611328125 4556.048828125 132.0686492919922 11988.85546875 132.08160400390625 4278.65185546875 132.10232543945312 4894.326171875 132.11148071289062 7158.1904296875 132.1276092529297 6388.873046875 132.15313720703125 8343.4921875 152.4035186767578 3486.8740234375 169.014404296875 108421.4375 173.01327514648438 4177.72265625 191.09483337402344 15405.0107421875 191.10696411132812 16872.31640625 191.1558074951172 6720.052734375 192.45790100097656 4980.40869140625 197.18836975097656 4841.2421875 197.24429321289062 5535.994140625 197.2735595703125 13459.4658203125 197.3295440673828 8050.21533203125 197.35345458984375 10882.189453125 197.3788604736328 6572.41650390625 197.39273071289062 3690.765625 197.4178009033203 8505.087890625 197.44052124023438 5923.9833984375 197.4620819091797 5899.1220703125 197.49090576171875 6460.00634765625 197.5231170654297 5514.888671875 199.86949157714844 9766.4326171875 203.56956481933594 3933.778564453125 227.47451782226562 4192.2294921875 260.9245300292969 8423.6171875 271.399658203125 7784.80908203125 272.2499084472656 3940.121826171875 282.12774658203125 4251.6005859375 283.77081298828125 4246.095703125 283.8630676269531 20268.884765625 286.5901184082031 4451.6220703125 317.0126037597656 5507.5830078125 326.06829833984375 7888.84814453125 326.22747802734375 9304.25390625 340.7994384765625 8733.6376953125 340.8925476074219 8170.27978515625 340.9983215332031 18228.466796875 341.0401306152344 14089.236328125 341.2461242675781 4186.9296875 349.1786193847656 5212.97412109375 354.481689453125 11912.50390625 360.46624755859375 3899.5791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676670 PEPMASS=169.014603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676670 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676670 SCANS=239 53.02488327026367 57425.15234375 55.328643798828125 73562.3515625 55.333065032958984 104421.515625 55.33930969238281 101549.953125 55.34075927734375 110612.40625 55.34501266479492 325510.78125 55.350067138671875 105970.1015625 55.35279846191406 225994.3125 55.357051849365234 385181.21875 55.361053466796875 132820.859375 55.3641357421875 241147.953125 55.369956970214844 290485.625 55.374908447265625 89682.3671875 55.37810516357422 130253.5234375 55.3848876953125 314213.0625 55.38874053955078 123998.6328125 55.39361572265625 234145.59375 55.399566650390625 286067.5625 55.40447998046875 227075.0625 55.40851593017578 108916.2109375 55.411502838134766 205700.4375 55.416316986083984 124844.5390625 55.41935729980469 112768.625 55.425506591796875 167178.140625 55.431217193603516 128611.4296875 55.43699645996094 146041.765625 55.44265365600586 93902.8203125 55.446998596191406 78825.3828125 55.44956970214844 158845.9375 55.45521926879883 86889.734375 55.46162796020508 133092.078125 55.4669075012207 63974.7109375 55.47296905517578 92036.3046875 55.47480010986328 64396.80078125 61.12538146972656 67696.8359375 61.54744338989258 67060.5 63.363094329833984 46050.77734375 63.36500549316406 54349.796875 64.15937042236328 53004.5625 67.31602478027344 51599.46875 71.06806945800781 65444.0078125 71.0777587890625 65141.76953125 71.0841064453125 173164.328125 71.09461975097656 122538.140625 71.10128021240234 261507.5625 71.10762023925781 127988.203125 71.11163330078125 141552.703125 71.11908721923828 131794.703125 71.1240234375 93455.640625 71.13621520996094 243189.203125 71.15110778808594 138166.9375 71.15557861328125 174425.609375 71.15850830078125 119519.5234375 71.16781616210938 129461.1640625 71.1739501953125 71476.0234375 71.1824722290039 76787.59375 71.18397521972656 76352.2421875 71.19306945800781 62437.46875 71.19933319091797 94951.75 71.20576477050781 77661.078125 71.20970153808594 62914.2109375 71.21273803710938 78277.1328125 71.22795867919922 60098.12890625 71.22891998291016 61173.08984375 76.02652740478516 56848.59375 76.78614807128906 59383.765625 81.0348892211914 78982.125 85.22087860107422 64628.66796875 85.24151611328125 173060.40625 85.268798828125 56365.83203125 85.55452728271484 57363.6953125 91.64483642578125 58544.8359375 94.63043975830078 89084.7578125 94.64803314208984 65695.90625 94.65799713134766 238183.578125 94.66732788085938 70455.96875 94.69291687011719 58464.2421875 94.69717407226562 75851.40625 94.70231628417969 107177.5546875 94.70997619628906 126953.3515625 94.72110748291016 66598.4765625 94.72721862792969 111272.4765625 94.73835754394531 137053.015625 94.75460815429688 66712.15625 94.75979614257812 85850.4921875 94.76573944091797 65751.3828125 94.7788314819336 62259.53515625 94.78697204589844 88738.15625 94.79441833496094 66488.8515625 94.8023681640625 62442.8203125 94.81454467773438 78282.3828125 94.8283462524414 52830.359375 96.35592651367188 61437.43359375 97.02951049804688 68645.1484375 103.71578216552734 62605.76171875 110.99581909179688 46671.41796875 124.94252014160156 221842.875 124.94647979736328 180105.796875 124.95065307617188 206016.921875 124.9593276977539 227777.609375 124.96340942382812 184952.046875 124.9846420288086 440670.5625 124.98875427246094 376060.59375 124.997314453125 570440.1875 125.00155639648438 590776.5625 125.00570678710938 422455.5 125.0098876953125 630029.8125 125.02476501464844 86843112.0 125.03939819335938 372652.65625 125.04378509521484 751042.875 125.04778289794922 502040.78125 125.06071472167969 420210.03125 125.06480407714844 298710.78125 129.39813232421875 54761.82421875 131.35507202148438 73932.8203125 132.20213317871094 153569.78125 132.2313995361328 76325.4609375 132.24737548828125 99812.2109375 132.2640380859375 72647.671875 132.28651428222656 110215.109375 132.2999725341797 100572.421875 132.3575897216797 65402.5390625 132.38294982910156 68394.46875 132.4013214111328 59555.65234375 133.05320739746094 62058.40234375 139.97280883789062 63372.83984375 151.26580810546875 73176.375 153.10308837890625 57906.92578125 159.29470825195312 64217.08984375 163.3599395751953 49235.5 163.39161682128906 61388.14453125 166.99085998535156 92639.0703125 169.013671875 311571.21875 172.63082885742188 56268.04296875 173.71917724609375 87111.8125 END IONS BEGIN IONS TITLE=CCMSLIB00006676671 PEPMASS=339.036438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_gallic_acid_trihydroxybenzoic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676671 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676671 SCANS=223 81.94808197021484 3644.295654296875 83.97832489013672 3927.090576171875 84.64585876464844 3568.90771484375 85.2385025024414 3903.45654296875 85.24512481689453 15370.244140625 85.32274627685547 4136.033203125 93.55780792236328 3550.78662109375 94.63074493408203 6121.11669921875 94.65587615966797 11129.50390625 94.6598129272461 10556.8544921875 94.66712951660156 7524.818359375 94.67400360107422 4776.67529296875 94.67613220214844 4538.2685546875 94.68605041503906 6874.21630859375 94.6920166015625 7815.044921875 94.70101928710938 6761.4443359375 94.70702362060547 13622.578125 94.72555541992188 6477.9462890625 94.74573516845703 5488.74951171875 94.75406646728516 10303.83203125 94.76008605957031 4810.919921875 94.78092193603516 8058.7607421875 94.8082275390625 7351.00830078125 119.84151458740234 4568.6279296875 124.01594543457031 5772.97509765625 125.02482604980469 557665.3125 126.02754211425781 9343.5634765625 129.9431610107422 4284.275390625 132.19093322753906 9139.0078125 132.1995086669922 7639.67724609375 132.2447509765625 10692.1455078125 132.27621459960938 8612.5537109375 132.30003356933594 4520.83837890625 132.31234741210938 6843.19384765625 132.3471221923828 6501.68212890625 132.35635375976562 8328.0830078125 168.3794708251953 8209.5185546875 168.47373962402344 4581.7470703125 168.4817352294922 5452.5517578125 168.4936065673828 4402.341796875 168.50205993652344 3736.757080078125 168.52011108398438 4272.1259765625 168.52801513671875 5042.94580078125 168.54074096679688 5037.10888671875 168.55255126953125 3662.348388671875 168.5611114501953 4831.19921875 168.57965087890625 5192.29931640625 168.5877685546875 6214.5634765625 168.59906005859375 5220.70654296875 168.60838317871094 4495.412109375 168.61700439453125 4512.41162109375 168.62709045410156 7175.576171875 168.65203857421875 6679.80126953125 168.6595458984375 6220.55810546875 168.66737365722656 6759.74853515625 168.67552185058594 5605.65869140625 168.68646240234375 7427.16259765625 168.69464111328125 6468.7822265625 168.70260620117188 6528.61376953125 168.70704650878906 7830.5576171875 168.71861267089844 6886.6572265625 168.72555541992188 7081.72412109375 168.74024963378906 8354.2236328125 168.7474365234375 8334.552734375 168.7541046142578 8304.830078125 168.76040649414062 8631.3671875 168.77928161621094 13876.7548828125 168.79200744628906 15275.388671875 168.80503845214844 13066.9169921875 168.81968688964844 12160.001953125 168.83241271972656 21095.77734375 168.84483337402344 16337.3681640625 168.8594970703125 15430.2275390625 168.8725128173828 19301.068359375 168.88726806640625 17818.12109375 168.89990234375 20662.763671875 168.90655517578125 23130.86328125 168.9191131591797 28750.361328125 168.94033813476562 30925.087890625 168.947265625 33524.8515625 168.9612274169922 42572.72265625 168.9676971435547 46107.95703125 168.97293090820312 54010.578125 168.98355102539062 54634.91796875 168.99049377441406 65584.9765625 169.0144805908203 11337264.0 169.0438995361328 63992.76171875 169.05116271972656 57255.5234375 169.0586700439453 48358.6796875 169.06492614746094 41109.74609375 169.0847930908203 34852.5703125 169.09288024902344 27744.419921875 169.1028594970703 27626.802734375 169.11224365234375 23815.88671875 169.1181640625 24006.3671875 169.126220703125 19627.919921875 169.13136291503906 19187.595703125 169.14434814453125 19219.291015625 169.15208435058594 16746.76171875 169.15919494628906 15200.9248046875 169.16494750976562 15425.0166015625 169.17269897460938 14061.0068359375 169.17823791503906 14420.7451171875 169.19139099121094 15292.54296875 169.2034912109375 13857.02734375 169.21156311035156 12476.486328125 169.21939086914062 10460.21484375 169.22560119628906 10583.578125 169.23487854003906 9975.1982421875 169.2450408935547 9865.0849609375 169.2516632080078 9873.810546875 169.25926208496094 8374.0869140625 169.27120971679688 10410.205078125 169.27883911132812 7923.1162109375 169.288818359375 7454.68310546875 169.2969970703125 10263.5751953125 169.30615234375 7374.109375 169.31143188476562 7965.2197265625 169.322265625 6191.1875 169.33094787597656 9518.115234375 169.34347534179688 9805.8359375 169.35186767578125 6700.09326171875 169.3585205078125 5478.708984375 169.38319396972656 6745.76220703125 169.39117431640625 7737.87060546875 169.40353393554688 7621.83544921875 169.4121856689453 4616.0830078125 169.4374542236328 5825.78125 169.445556640625 5159.1953125 169.45140075683594 4688.13134765625 169.47059631347656 4838.49658203125 169.47850036621094 4318.65673828125 169.65525817871094 9632.7587890625 170.0176544189453 192741.296875 187.9089813232422 4582.626953125 192.49008178710938 8561.7666015625 197.4651641845703 8964.9111328125 197.4944610595703 5117.080078125 197.506103515625 5185.83251953125 197.52145385742188 4124.8828125 197.54710388183594 13746.466796875 197.60121154785156 10560.29296875 197.6452178955078 9953.0283203125 197.66502380371094 6530.48779296875 197.7263946533203 8365.8486328125 197.7453155517578 6064.8271484375 199.05953979492188 7520.107421875 199.8568572998047 9463.3251953125 206.15480041503906 8603.8798828125 214.47183227539062 4421.95751953125 220.5360565185547 4504.87890625 255.77760314941406 4726.75830078125 260.9166259765625 6238.8134765625 263.1199035644531 3709.497314453125 271.4425964355469 11901.09375 283.86279296875 17845.791015625 326.53564453125 6223.30078125 326.65911865234375 4416.568359375 326.74884033203125 5565.974609375 340.7893371582031 9707.1796875 340.87591552734375 6613.77734375 340.9800109863281 26379.02734375 341.03765869140625 4838.05029296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676672 PEPMASS=261.007751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676672 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676672 SCANS=332 67.37950897216797 76810.5 68.64315032958984 75173.34375 70.72086334228516 127002.828125 70.72682189941406 152859.453125 70.73130798339844 114156.2890625 70.73506164550781 74641.578125 70.7387924194336 338537.1875 70.75086975097656 141282.28125 70.75604248046875 325065.875 70.7612075805664 200104.421875 70.76485443115234 173611.5 70.76841735839844 334104.625 70.77594757080078 224563.75 70.784912109375 153489.796875 70.79667663574219 183879.296875 70.81473541259766 182712.203125 70.82073974609375 147379.953125 70.82377624511719 124762.7578125 70.83248901367188 168644.5625 79.95732116699219 1308692.875 80.96550750732422 1235722.875 85.26480865478516 142738.4375 85.27013397216797 238210.09375 94.14563751220703 76898.6953125 94.15410614013672 77998.921875 94.1608657836914 106443.7421875 94.17208099365234 187526.59375 94.18983459472656 149619.3125 94.19850158691406 241256.4375 94.21145629882812 225170.296875 94.21743774414062 227206.046875 94.229736328125 108621.984375 94.2425765991211 99074.3984375 94.26421356201172 192806.0625 94.2898178100586 165219.875 94.31669616699219 135847.953125 94.34344482421875 99168.53125 94.3700180053711 78367.5 95.95260620117188 2026264.0 96.96034240722656 615090.625 105.03559875488281 112158.6953125 107.05083465576172 131290.109375 112.41458892822266 89013.265625 114.04102325439453 87000.6953125 119.54651641845703 74753.7265625 122.03734588623047 709394.6875 131.5157928466797 92303.96875 131.52549743652344 184621.828125 131.54051208496094 120476.859375 131.54966735839844 103459.375 131.56088256835938 160591.421875 131.56643676757812 141193.53125 131.58087158203125 161346.484375 131.5918426513672 193310.546875 131.6262664794922 196916.75 131.6682586669922 157809.25 135.0454864501953 412688.21875 136.01953125 91348.203125 137.06112670898438 5927289.5 138.02273559570312 85023.34375 138.8162078857422 80596.625 150.12608337402344 79909.6484375 153.0559539794922 546908.4375 167.00730895996094 95325.859375 172.80194091796875 87302.765625 173.47409057617188 105249.34375 179.03541564941406 2429725.75 180.98092651367188 456038.125 180.98785400390625 336638.1875 181.0031280517578 674861.4375 181.0098114013672 422526.21875 181.0176239013672 789896.75 181.0245819091797 579870.8125 181.03236389160156 190167.34375 181.05078125 96616928.0 181.07638549804688 517506.03125 181.08383178710938 545887.625 181.09127807617188 776310.4375 181.09788513183594 383113.1875 192.2138214111328 126633.2109375 194.97642517089844 80735.7734375 196.44969177246094 91451.578125 196.47390747070312 134611.84375 196.49444580078125 117093.75 196.51345825195312 80345.3515625 196.53204345703125 334144.375 196.5699005126953 183101.09375 196.63119506835938 211038.25 196.71136474609375 214468.90625 196.78953552246094 146795.609375 199.965087890625 168055.28125 201.99412536621094 914386.25 206.18203735351562 135018.8125 216.72227478027344 114286.5546875 216.7340545654297 90086.7109375 216.7998809814453 163773.046875 216.8179168701172 125896.2265625 216.8277130126953 147307.75 216.83828735351562 178532.359375 216.85714721679688 171817.546875 216.86605834960938 166309.5625 216.87625122070312 194389.8125 216.88555908203125 203987.390625 216.8956756591797 248236.90625 216.90550231933594 280360.59375 216.9125213623047 232025.46875 216.9254150390625 378737.8125 216.94351196289062 357153.1875 216.9543914794922 483000.09375 216.97352600097656 641612.0625 217.01771545410156 91972672.0 217.05264282226562 408003.9375 217.06997680664062 649056.6875 217.08836364746094 391078.53125 217.0989532470703 419596.6875 217.11764526367188 299137.125 217.1278533935547 301109.46875 217.14715576171875 275083.90625 217.15509033203125 196742.515625 217.16539001464844 183369.859375 217.17575073242188 185478.171875 217.1854705810547 164533.359375 217.21507263183594 172559.828125 217.23419189453125 153861.59375 217.24208068847656 107436.5546875 217.2525177001953 99288.46875 217.27293395996094 119117.78125 217.2813720703125 105239.7109375 217.29226684570312 106199.421875 229.8499298095703 90091.6953125 230.993896484375 78177.8671875 257.7976379394531 91158.140625 260.9507141113281 126603.0078125 271.05633544921875 225396.9375 END IONS BEGIN IONS TITLE=CCMSLIB00006676673 PEPMASS=523.023132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676673 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676673 SCANS=333 131.21665954589844 5785.60888671875 131.5438690185547 4827.4423828125 131.57061767578125 5793.64013671875 131.58566284179688 11175.70703125 131.5946807861328 6087.23193359375 131.6041717529297 4641.060546875 131.6124267578125 7948.4189453125 131.6432342529297 5199.30126953125 131.65377807617188 4153.5390625 131.6726531982422 5585.34814453125 131.71934509277344 5304.94384765625 131.76429748535156 4466.18310546875 137.0547637939453 5573.787109375 159.49949645996094 4276.38330078125 173.5851287841797 4235.9248046875 191.0978546142578 16277.408203125 191.11094665527344 16953.671875 191.12924194335938 16495.435546875 192.28253173828125 7960.9951171875 193.02395629882812 5637.916015625 196.55044555664062 9693.982421875 196.56309509277344 9598.9091796875 196.5852508544922 4385.11572265625 196.60169982910156 7653.9609375 196.6277618408203 10369.310546875 196.6450958251953 6094.46728515625 196.70870971679688 8677.0830078125 196.79306030273438 4409.548828125 196.8040771484375 4942.1943359375 199.13734436035156 7426.76318359375 199.96511840820312 11851.7060546875 206.17794799804688 4974.416015625 217.0166015625 6288.90869140625 236.63710021972656 5467.87060546875 260.93988037109375 10636.1142578125 261.007568359375 263204.9375 271.1465148925781 9570.314453125 273.61175537109375 5273.7958984375 283.862548828125 15554.9814453125 324.8966979980469 6096.31396484375 325.02996826171875 4231.7568359375 325.06781005859375 6033.39453125 340.8189697265625 9637.431640625 340.9627990722656 19668.21875 341.0193176269531 5295.765625 341.0699157714844 26795.439453125 341.1780700683594 6139.99462890625 349.21124267578125 6320.16748046875 354.1512451171875 14230.4853515625 371.4299011230469 4500.84814453125 375.4347229003906 4699.8701171875 391.518310546875 5754.57763671875 393.9175720214844 5381.9384765625 463.8997802734375 9733.7021484375 475.3106994628906 6009.1005859375 480.1460876464844 4043.770751953125 482.0440368652344 9833.9912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676674 PEPMASS=545.007324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676674 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676674 SCANS=509 152.66905212402344 4466.90283203125 155.62957763671875 3694.435546875 182.7084503173828 4000.2587890625 191.08657836914062 11677.4873046875 191.10569763183594 12965.5654296875 191.11831665039062 13667.5830078125 191.1323699951172 11145.54296875 196.27587890625 3856.66796875 196.29261779785156 11442.6904296875 196.32937622070312 8204.708984375 196.35845947265625 5439.53369140625 196.37948608398438 8193.060546875 196.40887451171875 6496.78271484375 196.42916870117188 8756.50390625 196.4530792236328 8681.294921875 196.53309631347656 10493.4384765625 196.59605407714844 4893.8857421875 196.6128692626953 5846.42822265625 199.13211059570312 6602.46923828125 199.96688842773438 8192.091796875 206.187744140625 7397.21533203125 217.0093536376953 7521.515625 220.8046875 3788.057861328125 260.9551086425781 7526.1494140625 261.0073547363281 8074.9501953125 262.0098571777344 12081.048828125 271.0955810546875 9933.521484375 283.5675964355469 4788.3837890625 283.8629455566406 22312.912109375 299.6095275878906 3726.01171875 324.6317138671875 7120.12060546875 340.8404541015625 10323.6875 341.0767822265625 24308.236328125 354.08270263671875 9954.9169921875 463.9246826171875 11282.05859375 481.94140625 8490.1826171875 554.79052734375 4538.77197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676675 PEPMASS=261.00766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676675 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676675 SCANS=315 64.51590728759766 80372.328125 67.78443908691406 84513.1875 70.09349060058594 84021.1328125 70.7242660522461 117111.2109375 70.7280502319336 221454.0625 70.73155975341797 233451.578125 70.73763275146484 131198.59375 70.74496459960938 309132.0625 70.75697326660156 281917.6875 70.76365661621094 242397.984375 70.76775360107422 182522.3125 70.77242279052734 156946.109375 70.7794418334961 223638.859375 70.79168701171875 234840.234375 70.7979507446289 172844.875 70.80166625976562 90018.5234375 70.80958557128906 220587.90625 70.81483459472656 136317.734375 70.81873321533203 162393.171875 70.82756042480469 198228.65625 70.83113861083984 110692.5859375 70.83566284179688 123748.3984375 70.844482421875 138255.421875 70.85308837890625 117757.8984375 70.88363647460938 81764.171875 79.95751953125 1819233.75 80.96558380126953 1451752.875 84.75086975097656 112705.53125 84.91947174072266 73389.2578125 85.2566909790039 134052.375 85.26315307617188 114225.5390625 85.27025604248047 244013.265625 85.27725982666016 140842.90625 94.16082763671875 138591.609375 94.16802978515625 96551.453125 94.1856689453125 226469.125 94.19434356689453 115567.1484375 94.19979858398438 149915.515625 94.20323181152344 183510.515625 94.20951843261719 194180.8125 94.21686553955078 103109.0859375 94.22582244873047 119262.96875 94.23355102539062 138512.015625 94.2396240234375 77006.296875 94.25150299072266 141178.078125 94.25799560546875 72644.5078125 94.26182556152344 132421.0 94.26692962646484 106225.921875 94.2730941772461 112475.8515625 94.28053283691406 142144.15625 94.29356384277344 120631.5625 94.30767822265625 131485.921875 94.3199234008789 86973.125 95.95269775390625 2578232.75 96.85643005371094 75328.7265625 96.96072387695312 629314.75 105.03497314453125 126586.09375 107.05058288574219 222887.25 121.03018951416016 265445.375 121.54086303710938 79761.7578125 122.03772735595703 1093614.0 123.04562377929688 90360.890625 131.53822326660156 109010.1640625 131.54783630371094 177081.25 131.56629943847656 184987.359375 131.5795135498047 102968.6171875 131.5897979736328 79193.7265625 131.60240173339844 113568.59375 131.61734008789062 134279.375 131.6356201171875 144348.375 131.65187072753906 134271.15625 131.6724090576172 106190.6875 131.7290802001953 78199.09375 135.04580688476562 441018.71875 137.061279296875 6922770.5 138.0330047607422 114895.2890625 143.45211791992188 95093.4140625 143.5638427734375 85713.90625 153.05615234375 732611.4375 167.00881958007812 133770.484375 168.5022735595703 83894.4921875 179.0357208251953 3122683.5 180.3427276611328 163887.984375 180.60610961914062 160050.890625 180.7971649169922 181487.96875 180.80294799804688 109254.9453125 180.8193359375 197673.703125 180.82476806640625 94732.265625 180.84130859375 198282.90625 180.84776306152344 121159.0234375 180.87069702148438 226086.75 180.8770294189453 130842.1015625 180.88540649414062 280258.375 180.8915557861328 136725.3125 180.89990234375 281244.15625 180.90672302246094 186832.5625 180.92935180664062 311581.1875 180.93638610839844 272230.40625 180.96620178222656 461077.75 180.9729766845703 385786.96875 180.98085021972656 517942.40625 180.98789978027344 495590.34375 180.99560546875 653927.8125 181.00279235839844 680781.875 181.0099639892578 650290.375 181.0177459716797 951489.0 181.0244903564453 631231.125 181.03265380859375 148150.328125 181.0509796142578 119084664.0 181.07659912109375 685912.0625 181.08340454101562 664527.375 181.09141540527344 873684.625 181.09817504882812 599255.6875 181.1058349609375 593700.5 181.1133575439453 596518.4375 181.12059020996094 492053.84375 181.12789916992188 431213.65625 181.13540649414062 432612.03125 181.1425018310547 353002.71875 181.16497802734375 345313.4375 181.1717529296875 224417.671875 181.1798553466797 322826.375 181.18643188476562 196486.890625 181.1945343017578 293346.09375 181.20130920410156 189867.25 181.22406005859375 253057.265625 181.23060607910156 145174.359375 181.25357055664062 184408.890625 181.26007080078125 136763.78125 192.2731170654297 160198.78125 196.47190856933594 112534.2265625 196.48797607421875 208592.34375 196.50723266601562 122628.1875 196.52581787109375 191941.515625 196.56265258789062 124464.9765625 196.60877990722656 133004.359375 196.65211486816406 190052.40625 196.68353271484375 140021.5 196.73443603515625 178847.078125 196.76170349121094 133002.015625 196.81578063964844 103105.828125 199.12896728515625 126165.8359375 199.957275390625 196235.171875 201.9945068359375 1128067.875 206.1846923828125 116164.2890625 214.22845458984375 117236.578125 216.66461181640625 121470.7734375 216.67434692382812 100598.671875 216.7611083984375 119039.484375 216.76914978027344 117176.25 216.7809600830078 151013.28125 216.79873657226562 136513.453125 216.80929565429688 169617.21875 216.8190155029297 160632.359375 216.83804321289062 201756.375 216.8480987548828 198085.203125 216.86767578125 230612.5 216.88587951660156 256030.078125 216.89596557617188 312952.25 216.9061279296875 308191.78125 216.9247589111328 343581.9375 216.93431091308594 379454.59375 216.9438934326172 425129.28125 216.95458984375 541573.1875 216.9738311767578 708361.9375 217.01795959472656 111395880.0 217.05470275878906 527304.4375 217.07028198242188 688586.8125 217.08828735351562 457495.40625 217.0988311767578 471222.6875 217.11573791503906 306301.75 217.1266326904297 287271.125 217.1356658935547 257809.125 217.14674377441406 287414.90625 217.15650939941406 266135.59375 217.18630981445312 254937.84375 217.20431518554688 176006.484375 217.21444702148438 174236.390625 217.22564697265625 165020.546875 217.2445526123047 201975.890625 217.26303100585938 131892.71875 217.2725372314453 118738.75 217.2928009033203 128129.5703125 217.31138610839844 101170.078125 217.31893920898438 90500.6640625 217.33245849609375 128826.6640625 217.360107421875 114230.203125 217.36923217773438 83989.140625 252.24249267578125 98322.328125 260.83935546875 117865.4921875 260.9497375488281 152906.515625 271.1353759765625 259082.859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676676 PEPMASS=523.023254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676676 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676676 SCANS=312 131.53857421875 5896.3466796875 131.5509796142578 5014.12646484375 131.56344604492188 7858.185546875 131.5796356201172 7555.720703125 131.60691833496094 4448.38330078125 131.62399291992188 6314.57373046875 131.63323974609375 6407.056640625 131.64906311035156 4552.96533203125 131.68341064453125 6995.609375 131.72872924804688 7357.21875 131.77210998535156 4562.83056640625 167.00355529785156 6344.68115234375 182.1414794921875 3873.41357421875 191.08180236816406 6091.8720703125 191.1028594970703 12398.9677734375 191.12379455566406 13851.0986328125 191.14373779296875 6283.814453125 196.48231506347656 5691.3232421875 196.504638671875 8758.5673828125 196.52333068847656 12486.2451171875 196.5479736328125 7410.1376953125 196.56553649902344 4253.67578125 196.60317993164062 6888.2041015625 196.6195526123047 8126.4013671875 196.6685333251953 8047.353515625 196.73043823242188 6642.919921875 196.75088500976562 5548.53955078125 196.80804443359375 5909.51513671875 199.12911987304688 5941.1748046875 199.9579620361328 9453.0888671875 202.06959533691406 4064.593017578125 204.04034423828125 4345.39697265625 206.1756134033203 6650.91650390625 217.01593017578125 4211.2880859375 246.85096740722656 4532.43505859375 248.75221252441406 4116.255859375 250.2172393798828 4461.5947265625 260.940185546875 7703.92333984375 261.0075988769531 293915.65625 264.83990478515625 4470.154296875 271.1526794433594 5619.50048828125 283.8622131347656 16214.9951171875 319.5669860839844 4162.3349609375 324.9839172363281 7573.1484375 325.2179870605469 4967.78369140625 334.6376647949219 3910.2568359375 340.82122802734375 9783.921875 340.96240234375 24438.755859375 341.0721740722656 29107.111328125 341.1302795410156 5108.0361328125 349.2192077636719 6262.90380859375 353.62908935546875 4134.7197265625 353.8581237792969 5322.21484375 354.013427734375 4204.390625 439.3094177246094 4821.03125 463.89654541015625 9140.294921875 464.0624084472656 4404.43798828125 475.32061767578125 5193.68017578125 481.5931701660156 5604.09130859375 481.8254699707031 4978.76904296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676677 PEPMASS=545.004089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676677 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676677 SCANS=528 140.35028076171875 3625.686767578125 144.0060272216797 4109.71826171875 144.06333923339844 4793.00927734375 167.00877380371094 6444.30224609375 191.06008911132812 5230.94921875 191.0978240966797 14576.515625 191.11289978027344 15829.220703125 191.12881469726562 13743.6611328125 191.15606689453125 3842.98388671875 192.21182250976562 3823.197509765625 196.20547485351562 7423.25537109375 196.21876525878906 9980.8427734375 196.24505615234375 6384.23681640625 196.2962188720703 8705.0712890625 196.3600311279297 12287.74609375 196.41287231445312 7582.9189453125 196.43826293945312 10110.4326171875 196.46783447265625 6716.9921875 196.5325164794922 4823.36376953125 199.13021850585938 6658.0009765625 199.95635986328125 7279.17529296875 214.1680450439453 3922.2529296875 217.0089569091797 5562.60107421875 250.44442749023438 4537.18408203125 260.9490661621094 5777.52734375 261.0083312988281 16929.07421875 262.01129150390625 8395.3427734375 271.0564880371094 9109.6279296875 274.0453796386719 4174.73193359375 283.7697448730469 4258.26611328125 283.8631896972656 20068.546875 324.56060791015625 4427.88134765625 340.8326110839844 9277.6728515625 341.111328125 27757.837890625 354.02197265625 6102.3720703125 354.0898742675781 7108.7119140625 378.03009033203125 5202.82275390625 406.88214111328125 4367.59716796875 463.9140625 8150.4521484375 466.03875732421875 4883.35400390625 481.88623046875 4964.26123046875 489.67974853515625 4951.16650390625 506.0801696777344 4529.552734375 510.5345764160156 4966.9716796875 522.3272094726562 4343.22705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676678 PEPMASS=261.007874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676678 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676678 SCANS=340 70.71694946289062 88902.109375 70.72501373291016 65238.23046875 70.73269653320312 147809.90625 70.7354507446289 158239.4375 70.74382019042969 188965.0 70.75128173828125 258993.84375 70.75755310058594 165812.6875 70.76029968261719 147220.84375 70.76374816894531 195682.828125 70.77076721191406 138371.78125 70.77857208251953 124277.75 70.78229522705078 307828.84375 70.78717803955078 325805.96875 70.796142578125 82057.7890625 70.80054473876953 128157.140625 70.80396270751953 161057.4375 70.8183364868164 194263.96875 70.82095336914062 218313.734375 70.82563781738281 135422.71875 70.83097076416016 104806.875 70.83454895019531 73272.6796875 70.83821868896484 154385.078125 70.84920501708984 86435.53125 70.86669158935547 133467.34375 70.88469696044922 76358.7109375 79.9574203491211 1554541.875 80.96558380126953 1464224.25 81.146484375 74393.21875 85.25563049316406 101003.1953125 85.26041412353516 194425.8125 85.57086944580078 76095.6171875 94.06967163085938 81277.9453125 94.1707992553711 74896.2421875 94.17875671386719 131467.0 94.19588470458984 216551.921875 94.20679473876953 103235.4921875 94.21175384521484 166818.8125 94.21936798095703 107552.046875 94.2344970703125 207465.3125 94.24109649658203 73758.828125 94.24879455566406 101507.5234375 94.2640609741211 145991.484375 94.26842498779297 89986.421875 94.27690887451172 83427.21875 94.29069519042969 189403.546875 94.29792785644531 136424.40625 94.3059310913086 107124.765625 94.32555389404297 106488.2734375 94.334716796875 95283.7109375 95.95256042480469 2199523.0 96.96044158935547 609846.1875 107.050537109375 144581.953125 121.0301284790039 164570.328125 122.03760528564453 1000869.8125 131.5387420654297 110277.25 131.5573272705078 202915.90625 131.57847595214844 131540.046875 131.6053924560547 145857.546875 131.6392822265625 128921.453125 131.6512451171875 118024.171875 131.6653594970703 121507.265625 131.677001953125 74904.6640625 131.75723266601562 102617.203125 131.7633819580078 102068.109375 132.24435424804688 74694.796875 135.04531860351562 398409.0 136.6431121826172 88913.515625 137.0611114501953 6235112.5 141.40298461914062 97994.5859375 153.05621337890625 561520.875 154.22247314453125 74235.984375 167.0063018798828 97281.3828125 173.5561065673828 147137.28125 179.03538513183594 2444236.5 180.9588165283203 350866.90625 180.96583557128906 356255.59375 180.98817443847656 510998.78125 180.99545288085938 486373.625 181.00282287597656 641338.875 181.0099334716797 568612.0 181.01780700683594 840913.9375 181.02450561523438 400081.84375 181.0508270263672 105262360.0 181.067626953125 713537.3125 181.07623291015625 764839.25 181.08346557617188 606929.8125 181.09132385253906 765446.375 181.09817504882812 521901.65625 181.1060028076172 611335.4375 181.11300659179688 441189.375 187.6004638671875 73788.59375 192.30604553222656 172411.484375 196.51271057128906 151707.46875 196.54612731933594 123226.0625 196.57713317871094 191711.46875 196.5987548828125 95632.5390625 196.6481475830078 196839.234375 196.67408752441406 187086.359375 196.7040252685547 158605.15625 196.74754333496094 127231.734375 196.7834930419922 214003.40625 196.79751586914062 90459.328125 196.8284149169922 145568.484375 196.8660430908203 86040.296875 199.12655639648438 141046.328125 199.9547576904297 215443.9375 201.9943389892578 862625.75 215.44676208496094 88665.2265625 216.09022521972656 101817.375 216.6844940185547 79002.3359375 216.7225799560547 111871.0078125 216.72911071777344 94949.140625 216.74168395996094 137168.734375 216.7488555908203 94625.3046875 216.76156616210938 108692.203125 216.78082275390625 209499.265625 216.79896545410156 118732.2578125 216.80775451660156 115085.6015625 216.8187713623047 174671.96875 216.82667541503906 142067.421875 216.8376922607422 172570.984375 216.8472442626953 180493.328125 216.8573455810547 185973.0625 216.87640380859375 224929.34375 216.88621520996094 245655.75 216.8948516845703 227683.578125 216.90512084960938 255226.578125 216.91441345214844 273313.71875 216.9247283935547 349800.40625 216.93492126464844 382503.40625 216.95428466796875 543752.9375 216.9735870361328 607244.6875 217.0177764892578 98572720.0 217.05104064941406 647069.625 217.0698699951172 621038.625 217.08900451660156 493960.9375 217.09661865234375 360265.5 217.10704040527344 320377.75 217.1178741455078 336489.5625 217.12530517578125 257712.484375 217.13609313964844 236844.484375 217.14703369140625 266830.5 217.15431213378906 203529.265625 217.16598510742188 209926.359375 217.1750030517578 182727.03125 217.1851043701172 178011.65625 217.19485473632812 170884.765625 217.20396423339844 146339.78125 217.2134246826172 138408.953125 217.2248077392578 181938.703125 217.24282836914062 118305.15625 217.2511749267578 103220.859375 217.26339721679688 145692.5625 217.27134704589844 120754.9140625 217.28285217285156 134590.625 217.31155395507812 97256.109375 217.331298828125 104198.4609375 245.98550415039062 78858.4296875 260.9480895996094 131394.59375 260.9974060058594 139969.25 262.4250183105469 106087.609375 271.1820373535156 240999.765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676679 PEPMASS=523.023132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676679 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676679 SCANS=321 131.5840606689453 5478.48779296875 131.60035705566406 8448.31640625 131.60794067382812 7463.04248046875 131.62722778320312 8518.0126953125 131.6494903564453 3477.430419921875 131.67332458496094 5038.27392578125 131.68434143066406 7090.39892578125 131.69696044921875 5886.88134765625 131.71783447265625 5626.94677734375 131.7418670654297 7110.8251953125 131.78390502929688 5710.93359375 133.17893981933594 3658.235595703125 134.4256591796875 4245.5302734375 151.46612548828125 4302.8671875 156.77496337890625 4373.0224609375 167.00584411621094 5838.05859375 177.64175415039062 3582.27490234375 188.47662353515625 4474.55029296875 191.07785034179688 10373.7431640625 191.097900390625 15641.708984375 191.11048889160156 14734.494140625 191.11912536621094 15474.9755859375 191.1330108642578 12291.9970703125 191.15496826171875 5030.037109375 192.26071166992188 7558.05908203125 196.55746459960938 4055.7138671875 196.57823181152344 7656.34326171875 196.5989227294922 7345.21240234375 196.6153106689453 11129.7412109375 196.64906311035156 7138.16162109375 196.67584228515625 10613.779296875 196.6948699951172 6761.94775390625 196.7400360107422 10155.564453125 196.82315063476562 9889.49609375 196.8973846435547 6822.84765625 199.1227264404297 5743.64794921875 199.95526123046875 11000.7431640625 206.18045043945312 5450.28857421875 217.01341247558594 6484.09619140625 260.9502258300781 6455.50244140625 261.0075988769531 281453.375 271.1180114746094 8917.5087890625 273.61334228515625 5033.64404296875 283.86419677734375 15868.0859375 324.94342041015625 5599.31884765625 325.1128845214844 5097.2802734375 328.5882263183594 5777.80517578125 340.7366027832031 4568.32861328125 340.8298034667969 9921.79296875 340.96282958984375 19982.259765625 340.99755859375 5465.1142578125 341.0405578613281 26098.669921875 341.1413269042969 4559.984375 346.502197265625 4241.0625 354.11279296875 10713.89453125 462.3892517089844 4579.767578125 463.9128112792969 9695.8291015625 481.98822021484375 8240.15625 524.4105224609375 4372.8671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676680 PEPMASS=545.002441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Homovanillic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Homovanillic_Acid_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O INCHI=InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) INCHIAUX=IACOAKYXFIWAQN-UHFFFAOYSA-N PUBMED=29981063.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676680 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676680 SCANS=543 165.73934936523438 4200.81689453125 166.97781372070312 4299.3759765625 167.0111846923828 4520.36669921875 169.6956024169922 4050.02392578125 179.5206298828125 3549.947509765625 191.0970916748047 13191.0927734375 191.11056518554688 14181.634765625 191.13121032714844 12358.8037109375 191.1464385986328 7651.078125 192.232177734375 6234.02099609375 196.41732788085938 8318.9970703125 196.43638610839844 13875.7939453125 196.46578979492188 7074.39501953125 196.52508544921875 8558.806640625 196.5426483154297 8751.607421875 196.5746612548828 9220.009765625 196.59564208984375 8422.2568359375 196.6764678955078 6434.89501953125 196.77467346191406 4321.77685546875 196.78932189941406 4535.72900390625 199.1241455078125 8321.78125 199.17514038085938 4869.6982421875 199.95579528808594 9170.30859375 215.502685546875 4109.50048828125 244.67808532714844 3606.874267578125 261.0062561035156 10594.69140625 262.00946044921875 8432.3671875 271.078369140625 8325.2900390625 283.8623352050781 19718.193359375 285.2610778808594 4284.7705078125 285.5449523925781 4792.60009765625 297.1784973144531 5505.607421875 308.4289245605469 4327.87744140625 324.7959899902344 5767.72216796875 324.866455078125 8052.701171875 325.00762939453125 5287.8671875 340.8393249511719 9600.328125 340.91375732421875 4265.84912109375 341.0113220214844 25455.51171875 345.66326904296875 4133.42333984375 354.0617370605469 12183.5810546875 408.64068603515625 4461.9111328125 463.9209899902344 10731.9501953125 466.4603271484375 3915.700439453125 479.7221374511719 4295.498046875 481.92169189453125 7800.36865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676681 PEPMASS=369.081604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676681 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676681 SCANS=745 92.86686706542969 8627.5673828125 93.42247772216797 13433.7265625 93.43067932128906 12984.5908203125 93.44676971435547 37357.28125 93.45701599121094 19178.021484375 93.46279907226562 27504.525390625 93.4714584350586 18270.7421875 93.48041534423828 11329.58984375 93.49197387695312 14762.0966796875 93.50277709960938 15617.265625 93.51606750488281 13401.5537109375 93.53097534179688 21923.64453125 93.55695343017578 16089.654296875 93.58328247070312 9471.9345703125 93.60828399658203 8763.9921875 95.01384735107422 92879.4453125 96.30113220214844 8249.9814453125 99.00849914550781 24023.1640625 99.33856201171875 9944.353515625 103.00376892089844 60712.984375 108.08231353759766 9178.875 111.00859832763672 20214.47265625 113.02442169189453 4351630.5 114.02751159667969 17747.046875 115.00363159179688 35500.16015625 117.01941680908203 55167.46484375 129.01927185058594 100009.828125 130.47666931152344 11195.6103515625 130.5085906982422 24730.798828125 130.52279663085938 14712.68359375 130.5378875732422 12451.8583984375 130.54940795898438 17569.017578125 130.601318359375 16253.947265625 130.62265014648438 9475.55078125 130.6463165283203 14518.8935546875 134.03713989257812 88220.4453125 147.0296630859375 17158.990234375 157.01402282714844 95400.234375 163.15347290039062 10379.205078125 167.13888549804688 11247.6904296875 173.3736114501953 15929.57421875 174.99240112304688 15765.5869140625 175.0244903564453 2807657.0 175.0552520751953 15885.751953125 176.02871704101562 18294.30078125 178.02676391601562 435062.5 179.03500366210938 52360.8046875 192.09701538085938 10110.626953125 193.01243591308594 11598.8291015625 193.01922607421875 11322.37890625 193.05020141601562 2096659.375 194.05322265625 18813.31640625 194.94326782226562 16674.33203125 194.95928955078125 21131.83984375 194.99058532714844 19846.087890625 195.0123748779297 24331.634765625 195.04727172851562 15926.25 195.06417846679688 16132.71875 195.1086883544922 25814.158203125 195.19094848632812 18603.224609375 199.2335662841797 12573.22265625 200.06858825683594 18549.642578125 206.3450469970703 18580.1875 213.13583374023438 9302.4375 214.0620574951172 9731.38671875 250.5192108154297 11045.046875 257.1978454589844 9474.837890625 259.7820739746094 8576.4013671875 261.1563415527344 20336.025390625 270.8912658691406 17777.37890625 270.9176330566406 12563.8134765625 275.05517578125 33675.0859375 281.91754150390625 9279.0849609375 283.8615417480469 34833.81640625 291.5206604003906 10938.6357421875 295.57391357421875 9819.4677734375 307.08349609375 12652.9443359375 322.2395324707031 12916.705078125 332.3172912597656 9624.474609375 340.9998474121094 11931.72265625 341.05133056640625 60179.046875 341.1031188964844 31612.40234375 351.0712585449219 336023.6875 353.8191833496094 10670.3486328125 353.84844970703125 9943.01171875 353.896728515625 9217.6767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676682 PEPMASS=739.17157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676682 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676682 SCANS=747 192.14120483398438 5183.36572265625 194.92532348632812 8390.076171875 194.94915771484375 7087.19775390625 194.9788360595703 7987.921875 195.0025634765625 10920.890625 195.03224182128906 7207.115234375 195.091796875 9066.09375 195.1617431640625 7491.392578125 195.17559814453125 7857.83642578125 195.239990234375 4371.818359375 195.25738525390625 5147.267578125 199.2334442138672 5777.75341796875 200.0656280517578 8193.8359375 206.35101318359375 4958.52685546875 227.3540496826172 4268.31884765625 229.82830810546875 3714.0537109375 252.5454864501953 3786.146484375 261.1682434082031 5315.9296875 267.964111328125 4134.892578125 270.9495849609375 8581.88671875 281.5825500488281 4809.2880859375 281.71087646484375 4407.990234375 282.53240966796875 4607.94873046875 283.8631286621094 14522.9765625 322.21875 3782.453125 322.2903137207031 3892.703369140625 322.32879638671875 6983.146484375 322.3943176269531 4983.6474609375 322.50335693359375 3698.337646484375 322.5381164550781 5076.90966796875 341.06231689453125 24842.685546875 341.11175537109375 13871.9794921875 353.8952941894531 12469.7119140625 369.0810241699219 42467.5078125 386.2709655761719 4177.875 394.12835693359375 3965.823974609375 438.60296630859375 4067.569091796875 464.2895202636719 9661.138671875 481.6846618652344 8138.41259765625 498.52227783203125 4261.82958984375 537.5512084960938 5111.8056640625 573.2515869140625 15633.2490234375 631.926025390625 7658.8505859375 632.1458740234375 4862.0263671875 668.5717163085938 18437.560546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676683 PEPMASS=761.152161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676683 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676683 SCANS=751 195.0081329345703 7693.72802734375 195.0238800048828 7578.8369140625 195.06410217285156 8091.15673828125 195.11050415039062 10476.2802734375 195.17013549804688 5078.79833984375 195.19137573242188 8509.40234375 195.21163940429688 6984.33349609375 195.32583618164062 4790.58642578125 195.35382080078125 5097.37548828125 199.23463439941406 7863.6396484375 200.0680389404297 9054.498046875 226.5369415283203 3784.26611328125 248.9488067626953 3718.97900390625 261.1521911621094 7186.18603515625 270.8999938964844 5434.4072265625 270.9344177246094 5449.25732421875 273.36639404296875 4952.599609375 276.90142822265625 3806.8984375 279.3506164550781 3669.324951171875 281.446533203125 4371.27099609375 283.8625793457031 17673.40625 321.937744140625 4028.258544921875 322.21807861328125 6903.853515625 322.28790283203125 4217.65625 322.4539489746094 4159.51611328125 322.5645446777344 5137.31103515625 340.9162292480469 5294.37646484375 341.0610046386719 15489.087890625 341.1033020019531 27958.759765625 353.82684326171875 8062.38232421875 353.87506103515625 8774.6650390625 369.08123779296875 33839.08984375 391.0635986328125 748135.8125 402.4828186035156 4157.61083984375 464.2772216796875 11630.81640625 475.0284729003906 5704.63720703125 481.6029968261719 5840.03662109375 496.6769104003906 4317.544921875 573.141845703125 11241.7724609375 573.2369995117188 6190.21630859375 631.9132690429688 6088.40869140625 632.1900024414062 4935.447265625 668.5538330078125 20857.4921875 686.230712890625 3960.54296875 759.996337890625 4042.24951171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676684 PEPMASS=369.081543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676684 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676684 SCANS=749 93.45377349853516 4539.3896484375 93.47328186035156 8342.009765625 93.47650909423828 9503.9951171875 93.48402404785156 4934.296875 93.50218200683594 16338.7451171875 93.50838470458984 7996.86376953125 93.52351379394531 12878.3466796875 93.53650665283203 5642.61669921875 93.54115295410156 3966.177734375 93.5564956665039 4067.921630859375 93.56128692626953 7029.20849609375 93.56869506835938 8181.21240234375 93.5772933959961 4347.98583984375 93.59523010253906 6969.93701171875 93.60253143310547 4487.1318359375 93.61237335205078 4618.134765625 93.6217041015625 5153.12890625 95.01384735107422 71981.84375 103.00382232666016 14845.4462890625 113.02438354492188 960257.625 117.01943969726562 11735.3984375 129.0191192626953 19080.01953125 130.54678344726562 7818.07958984375 130.56236267089844 7710.04052734375 130.58819580078125 8517.77734375 130.6024932861328 7220.00732421875 130.62152099609375 4872.4619140625 130.64259338378906 4537.38037109375 130.65431213378906 5635.00537109375 130.67323303222656 4602.16455078125 130.697021484375 7277.70654296875 134.0371551513672 40486.0703125 137.02439880371094 4767.03125 141.3367156982422 4595.13525390625 147.02964782714844 4997.03173828125 157.01458740234375 21232.607421875 171.015380859375 4404.560546875 175.02442932128906 571018.0625 178.0266571044922 167396.46875 178.20396423339844 4068.94970703125 179.03453063964844 11049.322265625 192.1156768798828 5002.79345703125 193.00662231445312 4293.39990234375 193.021484375 6663.3984375 193.05010986328125 1077207.25 194.9754180908203 4792.4541015625 194.99240112304688 4620.68505859375 195.01670837402344 5646.56591796875 195.04110717773438 8761.1630859375 195.0697021484375 10778.2109375 195.09127807617188 10032.7060546875 195.1202392578125 7479.173828125 195.1418914794922 4808.08984375 195.15313720703125 7600.12646484375 195.18270874023438 11277.6787109375 195.2589111328125 6786.0322265625 195.34547424316406 6206.19775390625 199.2264862060547 7942.3349609375 200.05877685546875 10518.6123046875 206.34170532226562 6562.42138671875 206.36769104003906 4134.6455078125 210.22596740722656 3543.936279296875 214.0489959716797 4618.12451171875 235.1556396484375 5128.89990234375 250.5389862060547 3726.81298828125 261.1520080566406 9035.33984375 270.9085998535156 10121.2060546875 275.0561218261719 7289.05810546875 278.94384765625 3847.754150390625 279.4377746582031 4321.39990234375 279.9884338378906 4007.118896484375 283.8622131347656 15116.4013671875 284.04656982421875 4350.9404296875 308.170654296875 3632.95361328125 322.541015625 4172.61181640625 322.6432189941406 4911.208984375 327.9108581542969 3807.054931640625 341.0505676269531 9769.0205078125 341.092529296875 14127.515625 341.1434631347656 6476.24853515625 351.07110595703125 66748.8828125 353.8436279296875 9266.4228515625 353.9020080566406 5086.462890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676685 PEPMASS=739.171997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676685 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676685 SCANS=753 191.3045654296875 4024.8251953125 192.1288604736328 8028.205078125 195.0430145263672 11322.48828125 195.1232147216797 8107.8740234375 195.1412353515625 6310.80224609375 195.15858459472656 4511.83935546875 195.18467712402344 6692.2392578125 195.20819091796875 11522.42578125 195.23410034179688 8308.146484375 195.28958129882812 7557.6455078125 195.31341552734375 6043.5107421875 195.37034606933594 6724.865234375 195.39768981933594 3797.5673828125 199.2237548828125 6254.353515625 200.06121826171875 11036.4228515625 202.27279663085938 3552.961669921875 206.03793334960938 3540.80712890625 207.1821746826172 3863.447998046875 257.38702392578125 4561.75341796875 261.1502685546875 5983.28125 270.93377685546875 13033.87890625 279.80206298828125 5897.90673828125 282.2508239746094 5374.01611328125 283.8619079589844 18164.158203125 321.5874328613281 4033.757080078125 322.537841796875 7272.33837890625 322.7245178222656 5214.0908203125 326.5244445800781 4068.730712890625 341.1053466796875 32221.8671875 341.43048095703125 4849.65673828125 353.8716125488281 13277.49609375 369.0816345214844 39781.94140625 386.6716613769531 4203.849609375 410.4093322753906 5792.0654296875 423.3105773925781 4839.146484375 464.2635498046875 10775.4423828125 481.65557861328125 9638.001953125 516.7718505859375 5020.2314453125 573.2128295898438 19808.1328125 588.077880859375 4392.017578125 632.6643676757812 4672.25 668.5386962890625 20869.775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676686 PEPMASS=761.15387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676686 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676686 SCANS=758 195.04525756835938 8457.3642578125 195.06654357910156 6858.443359375 195.0792999267578 8570.4091796875 195.09530639648438 7240.1240234375 195.12066650390625 6496.2490234375 195.20318603515625 10715.833984375 195.23580932617188 3647.76123046875 195.2794952392578 6131.71533203125 196.91607666015625 4073.675048828125 199.22265625 7106.8525390625 200.05950927734375 9251.90234375 206.33348083496094 8088.44384765625 212.62799072265625 3389.234619140625 212.87545776367188 3867.964599609375 226.1134033203125 4313.04443359375 228.88148498535156 3569.9140625 234.95018005371094 3270.83447265625 261.1373291015625 9270.5546875 262.5204162597656 3748.9697265625 270.9071960449219 8143.6728515625 283.0663146972656 4604.5400390625 283.8627014160156 12198.02734375 322.31329345703125 4692.72119140625 322.5386962890625 5098.9365234375 322.62835693359375 3963.683349609375 322.9879455566406 4886.6865234375 336.5872802734375 4749.59521484375 341.1281433105469 25346.3359375 349.0240478515625 5477.666015625 349.0736389160156 4334.634765625 353.83538818359375 12488.646484375 369.0815124511719 32755.9375 384.43927001953125 5159.3583984375 391.0636901855469 671231.6875 399.02093505859375 4068.4951171875 410.3692626953125 5358.90478515625 464.2445373535156 11818.10546875 475.0537109375 7530.705078125 481.60992431640625 9708.21875 500.0391845703125 3857.62451171875 573.1549072265625 15692.822265625 632.2501220703125 6084.28125 668.5151977539062 21172.787109375 684.0851440429688 7706.896484375 743.1508178710938 4611.2900390625 751.496826171875 4410.10791015625 757.7230224609375 4522.82568359375 760.4651489257812 4824.73779296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676687 PEPMASS=369.081665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676687 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676687 SCANS=786 92.7328109741211 10228.2666015625 92.93267059326172 12124.78515625 93.53767395019531 23848.845703125 93.55926513671875 38427.640625 93.56364440917969 32979.73828125 93.5694808959961 22395.74609375 93.57504272460938 14658.9111328125 93.58071899414062 26857.654296875 93.59590911865234 14587.732421875 93.60919189453125 18661.107421875 93.61692810058594 35388.4296875 93.6225814819336 16426.06640625 93.6330795288086 26694.53515625 93.63761901855469 17506.8359375 93.64312744140625 10796.8330078125 93.65351867675781 16124.357421875 93.66372680664062 27328.7421875 93.69242858886719 15897.572265625 93.70079040527344 17013.71484375 93.7203140258789 14290.2294921875 93.74176025390625 11929.875 95.01387023925781 236438.5 102.93236541748047 11963.3466796875 103.00376892089844 80325.4921875 109.1467056274414 12021.458984375 113.02438354492188 4621245.5 113.03738403320312 30085.849609375 113.0406494140625 22234.138671875 115.00390625 17008.986328125 117.01956176757812 51874.5703125 129.01931762695312 100534.0859375 130.62628173828125 14168.9345703125 130.66952514648438 32036.2109375 130.7130126953125 17303.52734375 130.7335662841797 16532.21875 130.74398803710938 20615.1484375 130.7572784423828 21588.650390625 130.79042053222656 23675.6015625 130.8347625732422 17863.9765625 131.1250762939453 23085.6015625 132.2684783935547 12161.0224609375 134.0370330810547 90955.7578125 145.7985382080078 11702.4970703125 147.0301513671875 17767.294921875 157.01370239257812 94669.2890625 175.0244140625 3050331.25 175.05519104003906 15041.9931640625 175.06369018554688 13814.572265625 178.0267333984375 430668.8125 179.03436279296875 41843.29296875 192.14801025390625 20705.615234375 193.05014038085938 2169870.25 195.17922973632812 37225.30859375 195.18861389160156 39184.78515625 195.25485229492188 20369.576171875 195.2702178955078 25907.27734375 195.2919921875 25934.078125 195.33648681640625 21796.076171875 195.38015747070312 19986.9375 195.3971405029297 21095.39453125 195.4610137939453 19656.060546875 196.64016723632812 12164.6689453125 198.6317901611328 12430.4140625 200.05592346191406 26087.98828125 203.8683319091797 13178.9111328125 206.33778381347656 18410.845703125 241.3252716064453 14063.248046875 261.1454772949219 24060.265625 270.9589538574219 35326.6875 273.6125793457031 15467.490234375 275.0554504394531 39019.9921875 280.810302734375 12889.9482421875 281.4100646972656 11516.337890625 283.86285400390625 43754.0546875 286.5787353515625 13483.82421875 322.6098327636719 18968.21875 322.7806701660156 25588.94921875 322.9857482910156 15865.080078125 337.0570068359375 15865.49609375 338.1921691894531 12788.8544921875 341.085693359375 63568.93359375 341.14080810546875 15156.16015625 349.0182800292969 19501.447265625 351.07110595703125 355191.46875 353.9058837890625 39912.52734375 372.5772705078125 11511.837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676688 PEPMASS=739.171936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676688 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676688 SCANS=788 191.47415161132812 4003.347900390625 192.1475372314453 5996.29833984375 195.18130493164062 10035.533203125 195.2652587890625 6519.38037109375 195.2902069091797 9013.5126953125 195.32102966308594 5573.7080078125 195.336669921875 5998.5322265625 195.3560333251953 5471.095703125 195.37945556640625 7219.62158203125 195.39706420898438 5973.109375 195.41700744628906 5919.05908203125 195.46221923828125 7983.5244140625 199.22193908691406 5464.34228515625 200.05471801757812 9494.16796875 206.33554077148438 7336.34228515625 254.01438903808594 3751.962890625 261.1455078125 8243.23046875 263.2913513183594 4244.72998046875 270.9594421386719 9653.01171875 280.1048278808594 4942.275390625 283.86138916015625 14951.876953125 322.5946044921875 4107.9345703125 322.77978515625 5257.6171875 322.97283935546875 4574.6416015625 341.07769775390625 7701.484375 341.1162414550781 26183.45703125 341.1699523925781 5792.88623046875 353.9096374511719 12052.9677734375 369.08160400390625 42340.80859375 464.2555236816406 11585.9736328125 481.70281982421875 10286.7001953125 492.3908386230469 4250.14794921875 516.91455078125 4494.97265625 565.3143310546875 7223.30126953125 573.2720336914062 16616.548828125 601.4308471679688 4061.22216796875 632.7118530273438 5744.11083984375 632.95751953125 6107.470703125 633.16455078125 5564.759765625 668.5316162109375 22505.236328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676689 PEPMASS=761.152527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676689 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676689 SCANS=794 195.26446533203125 4486.18359375 195.28451538085938 9536.2021484375 195.3193359375 6958.2060546875 195.341552734375 4295.712890625 195.36672973632812 7121.06396484375 195.4049530029297 4324.771484375 195.41629028320312 5388.03515625 195.43072509765625 8164.64990234375 195.44500732421875 6001.173828125 195.47218322753906 4647.994140625 195.49436950683594 6860.3515625 195.51031494140625 8548.072265625 195.52932739257812 5748.0107421875 195.55337524414062 4018.482666015625 195.5882110595703 5660.0087890625 198.18194580078125 4431.6884765625 200.0547637939453 6200.580078125 206.3363037109375 5935.87060546875 219.27076721191406 3708.5625 234.04605102539062 3566.1396484375 242.7867431640625 3756.96826171875 246.75518798828125 3872.902587890625 251.31185913085938 3966.37353515625 261.14056396484375 7430.0673828125 270.9467468261719 11376.55078125 278.4608154296875 4420.77392578125 279.7827453613281 4186.82568359375 280.5771179199219 4440.62451171875 283.8617858886719 14469.6943359375 322.7680969238281 5286.5634765625 322.7955017089844 4092.92578125 322.9424743652344 6263.66259765625 323.0202331542969 5240.9599609375 333.0675048828125 4086.9580078125 341.0685119628906 13110.4501953125 341.10784912109375 21607.693359375 353.8887939453125 12975.6923828125 369.08148193359375 34008.0234375 391.06353759765625 693167.75 410.4248352050781 5034.8671875 423.62384033203125 3918.146728515625 464.25213623046875 9461.0625 481.6832580566406 9564.44140625 537.0652465820312 4234.990234375 567.0853881835938 5722.88671875 573.2401123046875 16506.712890625 585.2154541015625 4970.0166015625 604.39404296875 5010.6123046875 632.9866943359375 5458.44091796875 668.5243530273438 19348.25 769.4244995117188 3756.300048828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676690 PEPMASS=369.08255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676690 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676690 SCANS=778 93.91871643066406 5572.47021484375 93.92866516113281 7127.46728515625 93.93877410888672 8770.4990234375 93.94583892822266 13110.544921875 93.95409393310547 8952.5517578125 93.96314239501953 8754.8623046875 93.9732437133789 7690.89404296875 93.98983764648438 8341.193359375 94.00506591796875 4930.6416015625 94.01869201660156 6023.1484375 94.02555847167969 8464.587890625 94.03134155273438 6029.775390625 94.05328369140625 10019.8359375 94.07606506347656 3256.78466796875 94.07921600341797 4131.1767578125 95.01396942138672 18899.681640625 103.0039291381836 24266.228515625 111.00872039794922 6229.0693359375 113.024658203125 1242670.375 115.00423431396484 10489.7001953125 117.01958465576172 13977.505859375 124.5466079711914 3809.697021484375 129.01927185058594 27797.697265625 131.15823364257812 4307.70068359375 131.1730499267578 5256.94970703125 131.20216369628906 10599.4326171875 131.2169952392578 6936.87646484375 131.23483276367188 6350.0791015625 131.24591064453125 5987.625 131.2637939453125 4801.34033203125 131.27975463867188 6682.3671875 131.29991149902344 6911.001953125 131.32485961914062 4633.357421875 131.3419189453125 4395.33642578125 131.42803955078125 3361.104736328125 134.03749084472656 305894.375 149.060546875 6145.51513671875 157.01429748535156 25181.412109375 167.00587463378906 5049.77734375 168.50607299804688 3433.69384765625 174.97900390625 4791.82763671875 174.9846649169922 3890.414794921875 174.9943084716797 4413.74755859375 175.02484130859375 990466.25 175.04409790039062 4965.1396484375 177.4208984375 5265.73046875 178.026611328125 28089.71875 183.8782501220703 3780.6630859375 192.2634735107422 7025.26318359375 192.9990234375 6919.24658203125 193.00747680664062 7634.9794921875 193.0211944580078 7087.3779296875 193.05059814453125 1625219.25 193.0880126953125 7946.314453125 193.0989990234375 6066.275390625 193.10414123535156 7233.88720703125 193.11305236816406 4912.49169921875 193.12815856933594 6870.3115234375 193.1430206298828 5198.6220703125 193.152587890625 4648.28076171875 195.9685821533203 4919.7890625 195.9881134033203 9512.9013671875 196.004638671875 8226.44140625 196.03182983398438 8032.037109375 196.04605102539062 5015.93505859375 196.0819091796875 8805.2509765625 196.1454620361328 9822.8359375 196.16905212402344 4637.71630859375 196.19810485839844 4249.83642578125 196.2237548828125 8131.384765625 196.2496337890625 4651.599609375 196.30360412597656 6531.65771484375 196.35133361816406 3850.59228515625 199.14480590820312 6410.85009765625 199.97088623046875 9906.3505859375 221.78628540039062 4659.58349609375 250.43994140625 4787.57861328125 260.95068359375 8379.1796875 271.1207580566406 10439.87890625 272.3186950683594 3748.1162109375 276.9686584472656 4047.416748046875 281.4224548339844 4513.4765625 283.86279296875 18844.599609375 302.4792785644531 4275.70068359375 307.0813903808594 17167.654296875 323.96478271484375 5731.275390625 324.1304016113281 7506.76806640625 325.7057189941406 4379.79736328125 340.8323974609375 8461.6806640625 340.97296142578125 5537.36865234375 341.07110595703125 18191.681640625 341.10931396484375 14788.1064453125 341.1402282714844 10738.708984375 351.0720520019531 163432.640625 354.117919921875 10557.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006676691 PEPMASS=739.172791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676691 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676691 SCANS=757 191.08070373535156 5966.01416015625 191.10604858398438 11581.1650390625 191.11744689941406 7683.05078125 191.12884521484375 7964.56689453125 191.1413116455078 6738.73681640625 191.1527099609375 4230.56591796875 195.82601928710938 4392.92919921875 196.0660400390625 11006.9736328125 196.0997314453125 6720.3046875 196.18865966796875 5637.71435546875 196.23056030273438 10735.6318359375 196.2534637451172 8669.005859375 196.28086853027344 4971.7236328125 196.30401611328125 6274.47216796875 196.3354034423828 3993.521484375 196.41705322265625 3865.950439453125 196.4840545654297 4034.158935546875 196.49691772460938 3636.90478515625 199.9730224609375 7130.2353515625 205.24856567382812 3699.655029296875 214.1199493408203 3843.9658203125 218.5745849609375 3877.56982421875 260.95623779296875 8581.1533203125 271.0379333496094 3521.0400390625 271.0931701660156 7522.88330078125 273.60687255859375 4598.27001953125 281.0774841308594 4364.31591796875 282.89373779296875 4489.7509765625 283.86346435546875 16917.833984375 324.2200012207031 6168.03759765625 324.2541198730469 5487.92919921875 324.5826721191406 3924.306640625 340.8335266113281 10007.4541015625 341.0755920410156 17629.08984375 341.1293640136719 6708.86279296875 354.0119934082031 5166.44091796875 354.0477294921875 7785.869140625 354.0895690917969 7096.33056640625 369.0830993652344 43239.66015625 412.1356506347656 3755.844482421875 463.9224853515625 11081.119140625 481.9010925292969 6076.79833984375 573.3073120117188 3945.0068359375 573.376953125 6419.72265625 573.5851440429688 9360.9970703125 604.4515380859375 4248.525390625 621.5319213867188 3956.95849609375 668.0433959960938 19662.388671875 720.7149658203125 4148.40185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676692 PEPMASS=761.153931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676692 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676692 SCANS=768 195.964599609375 3842.932861328125 196.01229858398438 8687.0146484375 196.0465850830078 7208.42529296875 196.06417846679688 5591.68017578125 196.10472106933594 4483.0771484375 196.1210479736328 4901.0830078125 196.1730194091797 8120.14599609375 196.24774169921875 7989.16552734375 196.32241821289062 5680.11328125 199.1443634033203 4512.93896484375 199.97340393066406 7662.92041015625 206.18959045410156 6653.42138671875 249.7190399169922 4317.16162109375 260.9583435058594 9642.65234375 266.1929016113281 5142.22900390625 271.1402893066406 7629.59912109375 273.6089172363281 5639.0419921875 278.63922119140625 3901.1640625 280.5986633300781 3729.374755859375 282.14117431640625 4410.6484375 283.86456298828125 18606.853515625 312.7646484375 4253.41650390625 324.1655578613281 6261.34130859375 324.199951171875 5857.22119140625 324.3096923828125 5280.298828125 324.3987121582031 4371.55615234375 340.843017578125 7178.17138671875 340.9361267089844 4356.236328125 340.9684753417969 4842.7294921875 341.0674743652344 21978.41796875 347.4747314453125 3975.83642578125 354.1456298828125 11607.4169921875 369.0823974609375 44564.08984375 387.24627685546875 4535.18408203125 391.0646667480469 792875.25 410.7147521972656 6374.1953125 463.9237365722656 10678.388671875 475.2879638671875 5152.91259765625 482.01385498046875 6482.10107421875 567.0812377929688 9323.6396484375 573.653076171875 11050.3212890625 635.3440551757812 7677.388671875 668.052001953125 19310.095703125 677.0609130859375 3650.5185546875 684.4044799804688 6114.734375 692.8573608398438 4231.380859375 747.3026733398438 3909.402587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676693 PEPMASS=369.082794 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676693 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676693 SCANS=734 90.02568817138672 11431.1708984375 93.93964385986328 15144.751953125 93.95799255371094 10805.34375 93.96524047851562 31813.11328125 93.97920227050781 16212.4384765625 93.98587036132812 9375.203125 93.998046875 18535.314453125 94.02325439453125 12445.05859375 94.03107452392578 26142.044921875 94.03619384765625 16621.666015625 94.04502868652344 12766.5595703125 94.05120086669922 14315.9111328125 94.0577392578125 13598.26953125 94.07262420654297 10728.0625 94.11430358886719 12932.5927734375 95.01405334472656 390657.84375 99.00859832763672 41447.15625 101.7764892578125 10209.6748046875 103.00382232666016 81382.140625 103.69424438476562 10246.1513671875 111.00898742675781 16143.26171875 113.02461242675781 3894781.25 113.98670959472656 11924.7734375 115.00398254394531 18998.619140625 117.01954650878906 62666.0546875 129.01919555664062 85633.1953125 131.23216247558594 27563.314453125 131.24227905273438 15711.5869140625 131.27749633789062 13611.6455078125 131.29661560058594 10737.0546875 131.3103790283203 13280.6357421875 131.3272247314453 14298.14453125 131.34017944335938 18467.05078125 131.3594207763672 11896.5556640625 131.37738037109375 13236.2705078125 131.42221069335938 16876.326171875 134.03746032714844 90656.171875 147.0304412841797 16278.4873046875 157.014404296875 93796.90625 159.68405151367188 9777.732421875 167.92544555664062 9562.0556640625 174.98577880859375 10702.3388671875 175.0247802734375 2662625.25 175.04893493652344 11808.904296875 175.0539093017578 10675.724609375 175.06202697753906 11993.7177734375 175.0694580078125 11084.4296875 175.1119842529297 10971.357421875 175.1178741455078 8210.1201171875 178.02706909179688 410679.8125 179.03482055664062 49233.50390625 192.26849365234375 11759.6650390625 193.05050659179688 2009773.125 194.2528076171875 10550.765625 196.03346252441406 18622.54296875 196.10693359375 25127.791015625 196.14215087890625 21124.603515625 196.1806640625 11930.5498046875 196.19485473632812 18182.22265625 196.21246337890625 11281.96484375 196.25437927246094 12083.16796875 196.33294677734375 13760.6875 199.97425842285156 22132.9921875 206.18942260742188 11753.08203125 206.21653747558594 9887.82421875 235.0623321533203 16766.736328125 260.9606018066406 15468.314453125 271.12103271484375 12490.8330078125 271.173828125 11659.2578125 275.05633544921875 46383.78515625 283.8628234863281 51433.69140625 324.0196838378906 11505.9140625 324.1906433105469 16711.203125 337.1213684082031 10593.94921875 340.84722900390625 19845.5546875 340.9941101074219 12773.6201171875 341.0556640625 50450.91015625 341.1148376464844 20588.888671875 351.072021484375 300657.65625 354.1250915527344 13955.6943359375 354.19647216796875 12596.49609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676694 PEPMASS=739.176331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676694 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676694 SCANS=731 191.06500244140625 6197.90625 191.0951690673828 13532.609375 191.11444091796875 14159.77734375 191.1519012451172 7490.94580078125 196.01828002929688 9725.7236328125 196.09628295898438 8991.970703125 196.17453002929688 5606.93115234375 196.19822692871094 7175.3046875 196.2208709716797 6457.7744140625 196.25051879882812 5558.18212890625 196.27870178222656 7229.52783203125 196.3019561767578 5360.0087890625 199.13848876953125 5393.39990234375 199.97918701171875 10159.30078125 206.18138122558594 4344.49951171875 236.49168395996094 3967.28271484375 252.33416748046875 4568.77490234375 260.9476013183594 6120.984375 268.860595703125 3730.0576171875 270.8909606933594 3653.466552734375 271.1967468261719 11145.65625 278.825439453125 4241.4697265625 282.7629699707031 3404.479736328125 283.8629150390625 12784.9453125 286.8841857910156 3930.71728515625 287.3177795410156 3939.090576171875 324.16009521484375 4539.73876953125 324.2291564941406 5232.0830078125 330.4125671386719 4812.82080078125 340.8251953125 10557.26171875 341.0723571777344 25010.5546875 350.01336669921875 4584.095703125 354.21856689453125 12591.2451171875 369.0820617675781 57638.6640625 371.8854064941406 3918.910888671875 375.9403381347656 4732.47265625 383.1461486816406 4694.30126953125 386.3457336425781 4632.275390625 463.9029846191406 11673.650390625 482.130615234375 7802.1328125 565.5401000976562 5597.36279296875 573.7721557617188 16201.548828125 616.6251831054688 4216.9990234375 635.5877075195312 6890.45068359375 635.8485107421875 4270.90869140625 668.0233764648438 17080.685546875 697.5719604492188 5262.15087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676695 PEPMASS=761.153564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676695 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676695 SCANS=742 196.0227813720703 5128.69189453125 196.04322814941406 10588.24609375 196.07574462890625 6456.51806640625 196.0943145751953 4667.73974609375 196.11700439453125 8425.3759765625 196.1760711669922 9567.853515625 196.2064666748047 5311.337890625 196.2561798095703 8168.00146484375 196.3381805419922 7338.2705078125 196.35252380371094 6625.0986328125 199.14073181152344 4941.8525390625 199.97508239746094 9686.107421875 206.011962890625 4039.534423828125 206.18267822265625 7962.76708984375 221.4010467529297 3951.484375 225.47340393066406 3513.056884765625 227.54214477539062 4301.5576171875 229.02633666992188 4006.972412109375 235.15792846679688 3934.363037109375 250.3748779296875 4927.291015625 271.1419677734375 12439.6611328125 283.8630065917969 19688.7578125 315.2684326171875 4086.601806640625 324.2015380859375 5539.1259765625 324.3078308105469 5987.36279296875 340.83746337890625 9756.822265625 341.0768127441406 25861.74609375 354.14410400390625 14018.5615234375 369.0837707519531 31522.6953125 391.0645446777344 622244.375 410.721435546875 6257.79443359375 463.9158020019531 10639.6884765625 475.3320617675781 6449.9775390625 482.0262145996094 8785.3544921875 573.6531982421875 15446.744140625 635.4044189453125 6821.86669921875 668.0359497070312 19441.63671875 711.1634521484375 4740.21484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676696 PEPMASS=369.082703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676696 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676696 SCANS=757 91.42680358886719 9997.8642578125 93.98912811279297 13965.3583984375 93.99481201171875 12670.0361328125 94.00675201416016 22874.48046875 94.01506042480469 27364.783203125 94.02201843261719 20656.8828125 94.02716064453125 12753.0400390625 94.0334701538086 25884.103515625 94.04132080078125 20154.173828125 94.0587158203125 20067.970703125 94.06922149658203 18353.630859375 94.07954406738281 12459.9150390625 94.1004638671875 22523.2578125 94.11174011230469 20530.34375 94.12699127197266 19317.796875 94.1529312133789 15461.2548828125 95.01421356201172 48267.62109375 101.01740264892578 8922.68359375 103.00370788574219 62291.76953125 111.00881958007812 21438.08984375 113.00130462646484 13715.822265625 113.00470733642578 32547.201171875 113.02464294433594 4073515.5 115.00391387939453 27231.748046875 117.0196533203125 58899.875 120.55924224853516 10310.8583984375 129.01968383789062 97840.4375 130.78445434570312 9516.666015625 131.2900390625 13481.02734375 131.2977294921875 15073.54296875 131.3080291748047 21214.583984375 131.3188018798828 16796.333984375 131.3331298828125 15758.0654296875 131.3423614501953 18726.134765625 131.3746795654297 16852.552734375 131.38990783691406 14125.890625 131.4391326904297 9103.826171875 131.44961547851562 9732.515625 134.03750610351562 90401.9296875 147.02980041503906 15608.3896484375 157.01446533203125 99354.8984375 163.6125946044922 10724.751953125 167.01663208007812 14951.9697265625 170.06993103027344 11628.7421875 174.98599243164062 11559.7109375 174.99342346191406 11958.72265625 174.9989013671875 12777.48828125 175.02484130859375 2780631.75 175.0517578125 11372.3486328125 175.06053161621094 10031.986328125 178.02708435058594 429633.84375 179.03489685058594 54936.578125 191.09335327148438 43771.5390625 191.10618591308594 48697.015625 191.12290954589844 42218.33203125 192.25892639160156 16853.5625 193.0505828857422 2070116.125 196.12705993652344 12134.611328125 196.14866638183594 23340.1953125 196.1775665283203 27222.439453125 196.2067108154297 17084.099609375 196.23587036132812 16473.896484375 196.3024444580078 24626.814453125 196.3213653564453 18027.24609375 196.36334228515625 13054.0986328125 196.37777709960938 18747.8515625 196.41896057128906 12440.869140625 196.45956420898438 12072.033203125 196.53640747070312 13302.53125 196.61648559570312 11750.306640625 199.1432342529297 19729.50390625 199.97596740722656 22823.359375 206.19058227539062 10495.091796875 206.61361694335938 9954.380859375 233.2104034423828 9360.8623046875 236.32830810546875 10134.2763671875 250.3223114013672 11622.142578125 260.9613342285156 16646.138671875 263.5057678222656 11428.9912109375 271.11810302734375 18972.283203125 275.0564880371094 32762.662109375 283.862548828125 41414.44140625 292.71453857421875 12595.240234375 324.195556640625 12825.1533203125 324.2152404785156 13430.115234375 324.3837585449219 20691.341796875 325.2117004394531 10317.263671875 340.8499450683594 21578.298828125 340.96435546875 13801.7138671875 341.0802307128906 34804.23046875 341.1058349609375 54451.51171875 341.1485900878906 14576.1513671875 347.8644714355469 10218.9619140625 351.0722351074219 330813.125 354.1147766113281 27962.478515625 364.1464538574219 10491.4521484375 371.1907958984375 10628.87890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676697 PEPMASS=739.173157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676697 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676697 SCANS=776 192.23680114746094 3717.38671875 192.29510498046875 4693.490234375 196.1405029296875 12670.517578125 196.1749267578125 6884.43017578125 196.21702575683594 10070.791015625 196.27096557617188 5525.7978515625 196.30828857421875 9435.0625 196.32980346679688 6558.1787109375 196.3892822265625 7549.2646484375 196.40802001953125 6235.76171875 196.4667205810547 3701.34326171875 199.97691345214844 8326.0849609375 206.1866912841797 6276.9228515625 210.6865692138672 4099.40966796875 260.95416259765625 9666.21484375 261.0072326660156 4101.4912109375 271.0855712890625 7606.6982421875 283.8636169433594 19938.705078125 308.4288635253906 4800.8388671875 324.1893310546875 4286.251953125 324.3207092285156 3697.33544921875 324.35040283203125 5089.802734375 324.5439147949219 6128.05419921875 340.84149169921875 8327.240234375 341.048583984375 23953.8046875 341.1415100097656 4559.55859375 349.2068786621094 4367.0068359375 354.0704040527344 10403.9541015625 354.13232421875 5621.75732421875 355.2257995605469 3921.537353515625 369.0828857421875 23174.96875 384.5209045410156 5139.11474609375 410.655517578125 3539.774169921875 410.6854553222656 3613.70263671875 420.36395263671875 4405.9228515625 463.92498779296875 9666.0048828125 481.92071533203125 6973.7412109375 482.0517578125 4355.62939453125 518.1758422851562 5375.0673828125 573.5346069335938 8978.060546875 573.5634155273438 9462.0771484375 573.6376342773438 7637.9169921875 598.8684692382812 4422.232421875 635.755859375 6213.37109375 635.9398193359375 6522.28125 668.051025390625 20566.3671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676698 PEPMASS=761.153748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_IsoFerulic_Acid_glucuronide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676698 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676698 SCANS=764 196.17715454101562 11532.0927734375 196.19895935058594 8503.2685546875 196.21145629882812 6056.21337890625 196.25730895996094 6581.64453125 196.32424926757812 6351.791015625 196.33799743652344 8551.302734375 196.3616485595703 4599.16796875 196.4148406982422 4265.40185546875 199.14402770996094 5992.5166015625 199.97763061523438 6424.015625 206.1871795654297 5170.68701171875 260.25201416015625 3920.893310546875 260.95037841796875 7839.5439453125 271.1195373535156 11313.3076171875 273.6135559082031 5821.71630859375 282.1389465332031 4134.10693359375 283.86334228515625 18592.896484375 285.201416015625 4473.1943359375 324.4262390136719 9205.46484375 324.5894775390625 4504.19580078125 340.8354187011719 9531.7373046875 341.0657958984375 28176.2265625 354.1094970703125 12304.580078125 362.7449951171875 4366.42041015625 369.0830383300781 34582.98828125 391.0645446777344 677193.625 463.9142761230469 10504.5390625 481.98736572265625 7684.99462890625 518.8071899414062 4735.57373046875 543.173828125 4532.9765625 565.541748046875 7470.50341796875 567.0790405273438 6583.1748046875 573.6019897460938 17844.60546875 635.8810424804688 8217.376953125 668.0369262695312 21014.986328125 720.3838500976562 4009.344970703125 765.4762573242188 4283.03271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676699 PEPMASS=253.144333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676699 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676699 SCANS=1006 65.17747497558594 4924.08544921875 66.44752502441406 3892.439208984375 69.19526672363281 5375.1640625 69.6624755859375 4966.3466796875 69.6751480102539 12690.4990234375 69.67898559570312 12727.041015625 69.68355560302734 5534.4775390625 69.68538665771484 4883.0185546875 69.69160461425781 17190.408203125 69.69580841064453 18584.103515625 69.7007827758789 13801.9814453125 69.70399475097656 9655.912109375 69.71051025390625 9396.40625 69.71407318115234 13568.8671875 69.71702575683594 12362.412109375 69.72093200683594 5625.63818359375 69.727294921875 17808.73046875 69.73177337646484 5614.30615234375 69.73734283447266 12721.794921875 69.7446517944336 14239.658203125 69.75476837158203 15572.298828125 69.76441192626953 8863.9658203125 69.77226257324219 10201.9658203125 69.77577209472656 4902.61181640625 69.78121185302734 9943.7900390625 69.78919982910156 6165.80322265625 69.79292297363281 4484.5185546875 69.79827880859375 9965.953125 70.5941390991211 4156.60205078125 70.96583557128906 5751.01416015625 85.36604309082031 13738.6435546875 85.3805923461914 4000.673095703125 86.90158081054688 3598.716552734375 88.59672546386719 6917.833984375 92.75220489501953 6008.04541015625 92.75884246826172 6994.712890625 92.77033233642578 5415.48046875 92.77833557128906 6413.77197265625 92.78449249267578 15211.2646484375 92.79731750488281 8297.4599609375 92.8022689819336 6853.0537109375 92.80735778808594 8147.6044921875 92.81242370605469 8496.24609375 92.81828308105469 5009.10595703125 92.82884216308594 10008.5986328125 92.83297729492188 9408.689453125 92.84943389892578 10019.666015625 92.86390686035156 6057.19873046875 92.8759765625 8589.556640625 92.88967895507812 7678.6552734375 92.9028091430664 5317.283203125 92.9083023071289 5517.4541015625 92.91593170166016 5144.279296875 92.92826080322266 6045.0205078125 92.94161987304688 6876.9482421875 92.95415496826172 4635.1806640625 92.9939956665039 3954.498046875 95.40791320800781 4789.0419921875 100.25447082519531 3487.798583984375 101.96452331542969 3573.146728515625 102.88853454589844 5388.625 120.10438537597656 4931.44970703125 129.54806518554688 5541.04443359375 129.58143615722656 9012.86328125 129.58973693847656 10264.8095703125 129.6199493408203 7093.11083984375 129.63204956054688 7080.92822265625 129.64459228515625 7376.6328125 129.65377807617188 7840.81640625 129.6643524169922 4790.291015625 129.67996215820312 7467.9306640625 129.68910217285156 5037.578125 129.6945037841797 3795.287109375 129.7227783203125 3939.5595703125 129.7335968017578 5768.42626953125 131.08120727539062 5064.46728515625 131.47930908203125 6272.1728515625 152.57162475585938 4057.9580078125 159.63356018066406 3658.544189453125 168.34519958496094 5279.60986328125 171.53564453125 3857.12744140625 185.48202514648438 3966.62158203125 189.52029418945312 3996.33203125 192.6648406982422 5742.9892578125 193.5469512939453 6816.45361328125 193.56568908691406 13187.8935546875 193.58372497558594 4737.5185546875 193.60183715820312 7280.44384765625 193.6228790283203 6577.5380859375 193.6417999267578 10419.962890625 193.66445922851562 5592.17333984375 193.68077087402344 8959.677734375 193.7322235107422 8404.185546875 193.75582885742188 6599.4521484375 193.80905151367188 8512.0830078125 193.83425903320312 4993.49609375 193.88526916503906 5272.03125 193.91036987304688 4127.3818359375 199.3418426513672 7314.6923828125 200.18345642089844 8982.80078125 207.83279418945312 7363.2646484375 209.15444946289062 400971.0 210.501220703125 4052.0869140625 237.28219604492188 3923.220947265625 246.01380920410156 5404.076171875 263.0402526855469 9115.5166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676700 PEPMASS=253.143738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676700 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676700 SCANS=996 58.25191879272461 4454.27783203125 61.319671630859375 5025.66259765625 62.58976745605469 3981.127685546875 65.16700744628906 4101.01025390625 69.64594268798828 3971.021728515625 69.65306091308594 4060.594482421875 69.65550994873047 5339.8642578125 69.67618560791016 8380.9296875 69.68177795410156 14351.0380859375 69.69281768798828 11757.9306640625 69.69737243652344 25871.7265625 69.70254516601562 11821.3173828125 69.70667266845703 13760.7880859375 69.713623046875 7620.23388671875 69.71783447265625 14408.6630859375 69.72474670410156 7534.97607421875 69.73043823242188 14266.5546875 69.73590087890625 4677.28173828125 69.7407455444336 11428.53515625 69.75040435791016 9383.916015625 69.75720977783203 9706.6376953125 69.76728057861328 8542.4833984375 69.77406311035156 8270.9677734375 69.78402709960938 6098.9658203125 69.78565979003906 6061.4345703125 69.78995513916016 4688.0732421875 69.80130767822266 5612.3291015625 69.8073501586914 4210.93994140625 69.8346939086914 4126.189453125 85.35687255859375 6086.38037109375 85.36333465576172 12645.0712890625 85.36930084228516 5097.6708984375 85.37745666503906 4544.70947265625 88.59496307373047 6112.98828125 92.76557922363281 8508.8544921875 92.77986907958984 4012.30859375 92.7889175415039 17564.423828125 92.8017349243164 9963.876953125 92.81257629394531 11609.9970703125 92.81871795654297 7779.1982421875 92.83133697509766 6022.38232421875 92.8387451171875 7065.912109375 92.85478210449219 9104.5517578125 92.86862182617188 10090.7890625 92.8808364868164 8487.4912109375 92.89435577392578 7454.919921875 92.90653228759766 6054.16845703125 92.92172241210938 6177.49658203125 98.217041015625 4230.7568359375 122.2724380493164 4315.58203125 124.47100830078125 3588.037109375 129.55084228515625 5216.7109375 129.57289123535156 5275.5556640625 129.59414672851562 12711.578125 129.60818481445312 4586.263671875 129.622802734375 7795.15087890625 129.6296844482422 7342.06298828125 129.64157104492188 6495.93505859375 129.65762329101562 5079.3203125 129.67782592773438 7400.5654296875 129.70066833496094 5736.05810546875 129.72064208984375 7870.86962890625 129.74102783203125 4067.999267578125 129.7638702392578 5607.33984375 129.8699493408203 4098.7333984375 131.484375 6609.39404296875 137.43141174316406 4809.87939453125 154.68246459960938 3422.1220703125 164.1531982421875 3706.98486328125 168.34445190429688 5968.42333984375 183.72622680664062 4513.4345703125 190.30264282226562 4428.9765625 192.6740264892578 8159.5341796875 193.57164001464844 8408.845703125 193.5815887451172 9393.404296875 193.6090087890625 8377.03515625 193.6274871826172 8431.7177734375 193.65853881835938 6446.193359375 193.69378662109375 6622.04541015625 193.72665405273438 7784.67041015625 193.7364501953125 7516.63916015625 193.77049255371094 7871.44775390625 193.804443359375 6855.16650390625 193.8147430419922 6018.7529296875 199.33729553222656 5526.779296875 200.18222045898438 8891.26171875 205.74945068359375 3653.218505859375 207.83592224121094 5579.17919921875 209.15443420410156 355818.59375 214.6759033203125 4406.365234375 263.0391540527344 7212.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676701 PEPMASS=253.144119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676701 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676701 SCANS=998 63.06073760986328 3636.979248046875 65.85951232910156 3407.756591796875 69.59312438964844 4045.32763671875 69.60939025878906 7498.4443359375 69.61336517333984 10229.853515625 69.6181640625 9180.1025390625 69.62185668945312 5443.5283203125 69.62500762939453 13116.0302734375 69.63040924072266 16482.859375 69.63748931884766 7448.80810546875 69.64122009277344 13115.82421875 69.64865112304688 14563.935546875 69.6535415649414 14388.42578125 69.65802764892578 9774.501953125 69.66373443603516 8159.8740234375 69.66831970214844 11053.65625 69.67282104492188 10342.5927734375 69.67657470703125 12714.4912109375 69.68347930908203 14557.3896484375 69.69137573242188 5087.1005859375 69.69760131835938 6033.1259765625 69.70014190673828 11601.677734375 69.70575714111328 5429.150390625 69.70877838134766 7595.69873046875 69.71430206298828 8303.1484375 69.72274017333984 6872.71826171875 69.72570037841797 8428.1953125 69.73104095458984 7751.3466796875 69.73957824707031 5652.86279296875 69.74283599853516 5290.91064453125 69.74730682373047 4582.17626953125 69.7564926147461 3946.533447265625 69.76439666748047 4144.50634765625 70.96483612060547 7047.56396484375 74.1397933959961 3889.498291015625 85.36326599121094 5668.705078125 85.36978912353516 12096.1142578125 85.37755584716797 4394.048828125 92.67033386230469 4458.470703125 92.6753921508789 6749.49755859375 92.68697357177734 5050.7646484375 92.69474792480469 11334.93359375 92.70149230957031 12267.603515625 92.70771026611328 11385.755859375 92.7136001586914 5828.314453125 92.71949768066406 7350.876953125 92.72604370117188 11080.849609375 92.73335266113281 7741.50830078125 92.75426483154297 12147.80078125 92.76724243164062 5710.92236328125 92.7780990600586 11643.8994140625 92.78473663330078 8220.8818359375 92.80216217041016 6198.03076171875 92.81185913085938 6943.29736328125 92.818115234375 3398.546630859375 92.82762908935547 5504.95166015625 92.83797454833984 5323.8935546875 92.8426742553711 4517.78955078125 92.85309600830078 4397.58837890625 102.68887329101562 3976.113525390625 109.28311157226562 3618.6259765625 124.26004791259766 3769.246826171875 129.4252471923828 4072.50244140625 129.46395874023438 8406.1318359375 129.47320556640625 7686.87939453125 129.49440002441406 5606.24853515625 129.50674438476562 10909.5068359375 129.5177764892578 7211.48681640625 129.54006958007812 5656.94677734375 129.55020141601562 9592.4912109375 129.5978240966797 5927.4853515625 129.6286163330078 6546.12841796875 129.64334106445312 4973.68115234375 131.4647674560547 5664.0419921875 139.1278533935547 5738.23876953125 149.0083465576172 3754.3115234375 168.34280395507812 4329.96630859375 192.64816284179688 7565.55859375 192.7830352783203 3820.07177734375 193.3850860595703 9597.9130859375 193.40374755859375 6955.9931640625 193.4358367919922 9512.25390625 193.46450805664062 5603.0908203125 193.48316955566406 7178.87109375 193.51011657714844 8064.63916015625 193.53318786621094 6364.48193359375 193.558349609375 10531.7412109375 193.5943603515625 6501.56591796875 193.6139678955078 7481.61083984375 193.635498046875 8624.72265625 193.69827270507812 3795.693115234375 193.71238708496094 5730.56591796875 194.00794982910156 3412.912841796875 194.01727294921875 3371.7138671875 200.19573974609375 6954.71484375 204.42782592773438 3910.78173828125 207.8326416015625 5926.255859375 209.1543731689453 204808.921875 214.64442443847656 5381.23046875 249.5899658203125 4003.416259765625 250.269287109375 4326.58642578125 263.037841796875 8301.6884765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676702 PEPMASS=253.144241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676702 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676702 SCANS=1060 57.64497375488281 3957.145263671875 58.77597427368164 3798.99267578125 59.72661209106445 3227.706298828125 65.76038360595703 4132.2646484375 67.1585464477539 3843.015869140625 69.58912658691406 5149.38916015625 69.59356689453125 15241.4716796875 69.59610748291016 10820.5234375 69.61023712158203 24416.685546875 69.61878204345703 6825.84033203125 69.62255859375 9425.6064453125 69.62551879882812 10150.853515625 69.63236236572266 15962.2626953125 69.63603973388672 11120.5048828125 69.64322662353516 15273.2255859375 69.64781951904297 4314.33447265625 69.64994812011719 4068.920654296875 69.65460968017578 10195.7333984375 69.65996551513672 10111.525390625 69.66603088378906 7592.5244140625 69.67298889160156 12961.37890625 69.68170928955078 10526.533203125 69.68628692626953 5714.73388671875 69.6899642944336 8215.384765625 69.69849395751953 8853.1015625 69.70264434814453 5218.23291015625 69.70728302001953 8020.12548828125 69.71551513671875 4878.759765625 69.72344970703125 6703.16748046875 69.73198699951172 5320.45361328125 69.74929809570312 5632.0380859375 83.61343383789062 4544.673828125 85.36433410644531 14015.8095703125 85.37761688232422 4858.99267578125 87.15314483642578 3421.1494140625 88.60741424560547 4796.11669921875 92.64352416992188 5563.3232421875 92.64868927001953 7403.5498046875 92.65670013427734 3685.51220703125 92.67414855957031 16877.900390625 92.68768310546875 8557.279296875 92.6930923461914 11084.404296875 92.69835662841797 12394.2158203125 92.70436096191406 8939.701171875 92.7203140258789 11938.7841796875 92.73027038574219 5417.7724609375 92.73838806152344 6247.3056640625 92.74546813964844 6156.796875 92.75465393066406 8557.5400390625 92.76686096191406 8700.55078125 92.7800064086914 8553.14453125 92.79305267333984 7643.15185546875 92.80561065673828 4409.50537109375 92.84483337402344 4198.6865234375 97.71363830566406 4359.26416015625 129.4278106689453 12301.9296875 129.4375 6205.1845703125 129.45755004882812 8112.43994140625 129.46766662597656 10020.6689453125 129.48294067382812 4299.7958984375 129.50148010253906 10156.4169921875 129.52230834960938 8395.2119140625 129.5396728515625 6067.734375 129.56600952148438 5446.01220703125 129.62611389160156 3433.801513671875 131.47412109375 6618.34228515625 136.68618774414062 4043.021240234375 168.34791564941406 6460.81396484375 192.6579132080078 9339.552734375 193.31930541992188 6545.8134765625 193.33700561523438 11357.705078125 193.35549926757812 5496.92236328125 193.37411499023438 8456.7470703125 193.4028778076172 9695.3486328125 193.45375061035156 9406.537109375 193.49411010742188 11850.2529296875 193.52682495117188 6502.29052734375 193.57440185546875 11377.794921875 193.6034698486328 5795.4951171875 193.6540069580078 7572.02978515625 199.365478515625 6475.57275390625 200.2108154296875 7291.47265625 207.8344268798828 6291.5615234375 209.15452575683594 266175.4375 232.18032836914062 4844.37939453125 236.08877563476562 4106.32861328125 237.78579711914062 3583.55322265625 240.11293029785156 3709.4150390625 246.4224090576172 3576.801025390625 263.04241943359375 5744.94873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676703 PEPMASS=253.144211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676703 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676703 SCANS=1061 58.26030349731445 4123.89697265625 61.21268844604492 3423.43115234375 67.91736602783203 4697.44970703125 68.02568817138672 3500.11083984375 69.48197174072266 8385.4384765625 69.48577880859375 14359.171875 69.4892349243164 8252.849609375 69.4926986694336 8259.5322265625 69.4943618774414 6239.341796875 69.50151062011719 17975.998046875 69.51033020019531 19915.732421875 69.5141372680664 6380.0546875 69.51653289794922 7047.41162109375 69.52037811279297 6069.125 69.52462768554688 7239.9853515625 69.52842712402344 11863.3115234375 69.5345230102539 10621.7373046875 69.53815460205078 12562.3134765625 69.54141235351562 9599.8369140625 69.54647827148438 7480.99658203125 69.54961395263672 9249.748046875 69.55460357666016 13371.875 69.56340789794922 10739.744140625 69.56639862060547 9828.3173828125 69.57086944580078 6295.89697265625 69.57438659667969 4169.58935546875 69.57830047607422 9561.1982421875 69.58416748046875 8326.4833984375 69.59092712402344 8065.02001953125 69.59489440917969 8008.5517578125 69.60124206542969 6367.36669921875 69.60685729980469 5069.1103515625 69.61161041259766 8650.5419921875 69.62413787841797 4276.30810546875 69.62842559814453 5362.05517578125 70.96564483642578 5241.81689453125 76.4221420288086 3978.62744140625 82.43601989746094 3304.962890625 85.36613464355469 5013.240234375 85.37318420410156 4261.69189453125 85.37947082519531 13326.8271484375 85.39238739013672 5018.64013671875 88.6219253540039 6356.4970703125 92.500732421875 10398.9921875 92.50729370117188 7735.25634765625 92.52609252929688 13242.9814453125 92.53255462646484 14670.537109375 92.53946685791016 6807.97412109375 92.5429916381836 6738.06884765625 92.54886627197266 5804.72119140625 92.56165313720703 9086.365234375 92.57840728759766 10279.623046875 92.5952377319336 8163.822265625 92.60566711425781 6558.63037109375 92.61204528808594 6179.08935546875 92.6214370727539 8714.2822265625 92.62627410888672 6493.5966796875 92.63758087158203 7573.42578125 92.662841796875 6941.125 92.67472839355469 6005.6083984375 92.67950439453125 5841.98779296875 92.68899536132812 7959.5791015625 92.70455169677734 5217.01123046875 92.71393585205078 4649.50927734375 102.8759765625 4833.951171875 105.78893280029297 4550.15087890625 114.44630432128906 3522.1298828125 125.97090148925781 3894.54931640625 129.18743896484375 4092.915283203125 129.21763610839844 3631.93359375 129.22885131835938 11026.3369140625 129.2710418701172 10292.697265625 129.29054260253906 5914.41845703125 129.303955078125 8499.6669921875 129.3208770751953 6493.73095703125 129.33367919921875 6151.36865234375 130.30287170410156 4023.772705078125 131.4705047607422 3591.540283203125 139.39292907714844 5163.9130859375 140.07589721679688 4262.15869140625 143.017822265625 3553.74609375 161.57492065429688 4208.9736328125 168.3730010986328 8344.255859375 193.0198211669922 8627.5859375 193.03872680664062 12502.3759765625 193.06971740722656 5522.6005859375 193.09323120117188 7650.36328125 193.114013671875 7108.1171875 193.13519287109375 8447.408203125 193.1521453857422 7294.1962890625 193.19776916503906 9626.537109375 193.2266387939453 4879.03466796875 193.27772521972656 7502.86474609375 193.30128479003906 7039.82080078125 193.33412170410156 4390.92919921875 193.43606567382812 4422.15380859375 193.4565887451172 4887.29541015625 199.39889526367188 7706.39111328125 200.24461364746094 11112.7236328125 207.86656188964844 6233.8818359375 209.15460205078125 453182.375 214.4002685546875 4338.15283203125 217.43507385253906 4244.458984375 231.8636474609375 4540.98828125 239.65362548828125 3792.63427734375 242.19825744628906 4135.5673828125 244.9476776123047 4862.89892578125 250.33351135253906 4584.56982421875 262.26654052734375 3900.921142578125 263.0848693847656 6646.90283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676704 PEPMASS=253.144348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_isovaleric_acid_methyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=isovaleric_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C)CC(=O)OC INCHI=InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 INCHIAUX=OQAGVSWESNCJJT-UHFFFAOYSA-N PUBMED=11160.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676704 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676704 SCANS=1055 56.19964599609375 3326.363525390625 61.78022384643555 3573.481201171875 65.02030181884766 4481.3642578125 65.04556274414062 5206.1484375 69.49752044677734 4868.6533203125 69.5016860961914 5445.71337890625 69.50975036621094 5601.81591796875 69.51480102539062 15700.40234375 69.51831817626953 8427.5859375 69.52094268798828 3561.7861328125 69.52547454833984 8666.392578125 69.53237915039062 27567.939453125 69.54063415527344 9314.3154296875 69.54525756835938 16074.7265625 69.54943084716797 14302.958984375 69.55310821533203 11862.259765625 69.56334686279297 13943.3916015625 69.57032012939453 5922.8046875 69.57379150390625 8664.923828125 69.57914733886719 11983.6884765625 69.58380889892578 5290.6259765625 69.58704376220703 7659.0380859375 69.5936508178711 10590.80078125 69.5992431640625 8538.48828125 69.60160827636719 7323.47314453125 69.61038208007812 10333.78125 69.61575317382812 7614.34912109375 69.61833190917969 5965.22802734375 69.62715148925781 6021.9228515625 69.6322250366211 6538.72900390625 69.63563537597656 5153.5263671875 69.64563751220703 4228.53759765625 69.65182495117188 4408.3740234375 69.66166687011719 4799.18359375 70.45352172851562 3915.1708984375 70.54499053955078 4794.01220703125 72.47337341308594 3895.215576171875 75.25570678710938 3120.548828125 76.07310485839844 3802.954833984375 76.16405487060547 3564.637451171875 83.51554870605469 4194.14990234375 85.36333465576172 6132.8056640625 85.36970520019531 5041.05224609375 85.37720489501953 15258.7783203125 85.39202880859375 3786.177978515625 85.48111724853516 3776.151611328125 88.63584899902344 5892.861328125 92.53961181640625 7763.8828125 92.54600524902344 8442.458984375 92.55091094970703 3718.4619140625 92.5672607421875 18120.583984375 92.57260131835938 10516.0771484375 92.58647918701172 14247.4091796875 92.59336853027344 11040.861328125 92.603515625 5212.38916015625 92.60858154296875 6052.3154296875 92.61324310302734 6132.62158203125 92.62545776367188 6468.87646484375 92.63790130615234 6932.55126953125 92.64462280273438 5233.11572265625 92.65203094482422 6678.3134765625 92.66268157958984 9890.2802734375 92.68730926513672 7207.63134765625 92.7134780883789 5841.86572265625 94.06232452392578 4122.9296875 95.4059066772461 4433.7216796875 102.88450622558594 4561.40283203125 105.49415588378906 4542.18798828125 121.19468688964844 3717.339599609375 124.77428436279297 4101.8212890625 129.2769317626953 7034.42333984375 129.28749084472656 11212.3701171875 129.29861450195312 4173.34814453125 129.30960083007812 7479.42138671875 129.32186889648438 7528.630859375 129.33636474609375 5909.47119140625 129.342529296875 4763.09521484375 129.35238647460938 6675.2021484375 129.37449645996094 9220.23046875 129.39208984375 6549.140625 129.41983032226562 4797.314453125 129.46434020996094 4217.94677734375 129.545166015625 4206.31103515625 130.65638732910156 5144.17529296875 134.31082153320312 3619.848388671875 139.16029357910156 5147.62109375 149.92999267578125 4187.98388671875 155.4057159423828 3741.894287109375 168.38238525390625 5590.8291015625 173.87548828125 4884.40966796875 187.1492462158203 4196.453125 192.65988159179688 5355.61572265625 193.08859252929688 5302.0009765625 193.10935974121094 8952.0888671875 193.13140869140625 8116.77294921875 193.15582275390625 8734.470703125 193.18569946289062 12769.9736328125 193.213134765625 10123.7685546875 193.23974609375 4406.03515625 193.27346801757812 7087.912109375 193.28958129882812 5235.23388671875 193.3056640625 6170.9736328125 193.31866455078125 7236.86181640625 193.35548400878906 7562.01416015625 193.4340362548828 8441.9814453125 199.43190002441406 7767.8095703125 200.27667236328125 7479.078125 207.88352966308594 5458.4599609375 208.14749145507812 4349.93798828125 209.15455627441406 526237.125 218.93136596679688 4035.871826171875 232.96267700195312 3511.51025390625 237.71636962890625 4509.03955078125 249.18663024902344 4175.82275390625 263.1015319824219 6991.408203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676705 PEPMASS=89.024124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_lactic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) INCHIAUX=JVTAAEKCZFNVCJ-UHFFFAOYSA-N PUBMED=612.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676705 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676705 SCANS=14 51.68985366821289 4190.1767578125 53.668670654296875 6393.27685546875 53.67200469970703 7701.74462890625 53.67523193359375 7595.5859375 53.67719268798828 4013.496826171875 53.680335998535156 20128.767578125 53.68333053588867 18017.291015625 53.68654251098633 23160.59375 53.69181823730469 27377.4609375 53.69817352294922 20097.87890625 53.70426559448242 17364.791015625 53.70689010620117 36928.234375 53.71379470825195 14868.9931640625 53.71681213378906 11763.6015625 53.71930694580078 19124.65625 53.72169876098633 18370.1328125 53.72980499267578 16794.611328125 53.733821868896484 7382.58935546875 53.73653030395508 4976.529296875 53.742130279541016 23721.603515625 53.7475700378418 5529.33935546875 53.75117874145508 6209.98486328125 53.753719329833984 22823.080078125 53.75581359863281 9760.9052734375 53.76275634765625 5426.5498046875 53.765106201171875 21389.642578125 53.77659225463867 14234.9912109375 53.77924346923828 3650.587890625 53.78801727294922 10090.7314453125 53.79948806762695 7382.81640625 53.81086730957031 5233.67626953125 53.82291030883789 3576.010986328125 53.93783950805664 3543.13671875 55.73046112060547 3697.376708984375 64.35901641845703 3566.6455078125 67.7327651977539 4529.76611328125 68.93605041503906 5955.1376953125 68.93902587890625 4143.20751953125 68.94288635253906 6834.4853515625 68.9462890625 7154.01708984375 68.95222473144531 12997.755859375 68.95584106445312 8049.91943359375 68.95999145507812 9354.1875 68.96263885498047 16105.8232421875 68.96971130371094 11557.8125 68.97782135009766 14186.81640625 68.9825210571289 14382.21484375 68.99211120605469 11225.625 68.99635314941406 11149.98046875 68.99962615966797 6497.35400390625 69.00425720214844 7774.6962890625 69.01618194580078 11945.037109375 69.02058410644531 4706.2919921875 69.02542877197266 4952.7353515625 69.02994537353516 4906.9853515625 69.03362274169922 15551.4111328125 69.05016326904297 14430.3232421875 69.066650390625 9913.24609375 69.08352661132812 6800.38134765625 70.96585083007812 4965.2841796875 78.16619873046875 4453.96337890625 82.9149169921875 4012.835693359375 85.38541412353516 4341.6396484375 85.3916244506836 12257.5966796875 85.40464782714844 5200.78466796875 89.04203033447266 4165.169921875 91.78341674804688 4531.31103515625 91.7911376953125 4870.87890625 91.79752349853516 5082.35302734375 91.80804443359375 10972.216796875 91.81816864013672 9065.900390625 91.82286834716797 11456.642578125 91.8325424194336 12079.8408203125 91.84013366699219 6852.19287109375 91.84820556640625 5202.34521484375 91.85772705078125 8268.2412109375 91.8721923828125 5574.71484375 91.89116668701172 10187.884765625 91.91630554199219 9085.359375 91.94170379638672 7695.306640625 91.99972534179688 5038.3828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676706 PEPMASS=289.082886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676706 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676706 SCANS=888 70.74034881591797 5559.83642578125 70.74388885498047 11158.0126953125 70.74785614013672 6921.15673828125 70.75835418701172 13226.333984375 70.76097106933594 14554.697265625 70.76423645019531 14396.2080078125 70.7715835571289 12798.4052734375 70.77555847167969 6826.63818359375 70.78190612792969 9257.0966796875 70.7852783203125 6825.5625 70.7995834350586 12020.9072265625 70.8046646118164 14537.1484375 70.81302642822266 10297.6240234375 70.81649017333984 5030.1025390625 70.82145690917969 4478.208984375 70.82463073730469 5722.10888671875 70.82764434814453 3513.692626953125 70.83047485351562 10077.4951171875 70.83647155761719 4904.56396484375 70.8424072265625 11157.013671875 70.84724426269531 5431.6611328125 70.85382080078125 3960.6455078125 70.85942840576172 9173.2060546875 70.87699127197266 4957.4384765625 70.89668273925781 4201.66650390625 70.91226196289062 3998.54296875 72.77790832519531 4435.95849609375 85.23541259765625 3832.509521484375 85.24807739257812 12898.583984375 85.26200866699219 6012.037109375 88.04064178466797 43594.171875 93.34797668457031 4167.603515625 94.17431640625 5804.82177734375 94.18141174316406 5048.49462890625 94.20210266113281 10428.796875 94.20673370361328 10257.8828125 94.2178955078125 7901.97705078125 94.22766876220703 7024.47265625 94.25011444091797 5286.81396484375 94.26069641113281 13592.5771484375 94.26918029785156 4789.7490234375 94.28089904785156 4868.37939453125 94.28688049316406 5704.99853515625 94.3087158203125 6938.92578125 94.3250961303711 5247.69580078125 94.33558654785156 6518.8916015625 94.36280059814453 4682.6708984375 94.3772964477539 3589.236328125 94.38023376464844 4034.2392578125 97.20944213867188 4593.58984375 113.67375183105469 4293.865234375 114.01993560791016 23691.849609375 115.00387573242188 74941.921875 130.06637573242188 80281.234375 131.573974609375 11468.87109375 131.59193420410156 6595.47607421875 131.6180419921875 5842.06494140625 131.63702392578125 6715.96484375 131.65455627441406 6163.8564453125 131.7476348876953 4697.8359375 132.0303955078125 756751.0625 136.3036651611328 3936.6484375 149.44387817382812 3905.1201171875 156.0454864501953 43020.921875 173.07208251953125 174963.328125 174.05609130859375 732253.9375 192.4351043701172 8878.455078125 196.52857971191406 11154.3271484375 196.54214477539062 9287.1015625 196.60891723632812 9256.84375 196.6378173828125 9679.548828125 196.66384887695312 7307.12744140625 196.68441772460938 8339.6103515625 196.70668029785156 6409.8935546875 196.7286834716797 6936.44873046875 196.74790954589844 7414.13916015625 196.7664337158203 6106.8115234375 196.7905731201172 6249.50244140625 196.8101806640625 5716.22314453125 196.87071228027344 4655.25634765625 196.88780212402344 4894.1533203125 198.9413604736328 5631.01806640625 199.74632263183594 8682.134765625 201.5732421875 4251.74951171875 206.33311462402344 4139.064453125 221.59022521972656 3848.185546875 227.0837860107422 11334.216796875 245.09326171875 217178.65625 250.30369567871094 3699.499755859375 261.1369323730469 6140.99169921875 271.072265625 124929.5859375 271.3350830078125 5193.302734375 271.3650207519531 9671.544921875 273.6129455566406 7493.93798828125 282.00323486328125 3811.687255859375 283.8632507324219 13254.865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676707 PEPMASS=289.082977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676707 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676707 SCANS=901 70.69983673095703 6956.10595703125 70.84992218017578 8672.1748046875 70.86305236816406 12739.8212890625 70.8671646118164 18962.75390625 70.87210845947266 16981.646484375 70.8771743774414 15713.97265625 70.88184356689453 35141.15625 70.88870239257812 19927.935546875 70.8948974609375 21052.080078125 70.89877319335938 16507.736328125 70.9085693359375 22659.248046875 70.91582489013672 15097.1181640625 70.92095947265625 10169.37890625 70.92491149902344 10745.1259765625 70.92932891845703 10212.265625 70.93478393554688 9626.7236328125 70.93836975097656 9871.4384765625 70.94571685791016 22064.28125 70.94922637939453 6516.9111328125 70.95306396484375 7668.3271484375 70.95531463623047 7312.6767578125 70.96289825439453 20290.390625 70.98049926757812 15639.4560546875 70.99761962890625 10602.1044921875 71.01419830322266 42410.08203125 76.52533721923828 7356.43896484375 82.45247650146484 7391.78515625 84.25543212890625 6218.146484375 85.2551498413086 11723.1640625 85.26203918457031 18712.0 85.27583312988281 8049.9501953125 88.04071807861328 377029.6875 94.33648681640625 8135.2724609375 94.34135437011719 11093.548828125 94.36510467529297 15521.7744140625 94.3705062866211 20450.345703125 94.38353729248047 20402.556640625 94.40290832519531 11328.6162109375 94.41487121582031 8970.40234375 94.42333221435547 12634.412109375 94.43511962890625 10997.939453125 94.46173858642578 14122.2373046875 94.48838806152344 10469.5107421875 102.77184295654297 6602.36962890625 110.02507019042969 16908.482421875 114.01998138427734 250059.828125 114.3878402709961 7939.58349609375 115.0040512084961 603848.9375 117.98960876464844 6565.5126953125 128.0509033203125 34307.2890625 130.06658935546875 560180.375 131.32981872558594 10892.615234375 131.79612731933594 15137.3447265625 131.81790161132812 16233.298828125 131.83261108398438 10273.578125 131.8406219482422 17997.921875 131.8471221923828 6675.0712890625 131.86817932128906 15275.5185546875 131.90087890625 15264.9189453125 131.90907287597656 13609.626953125 131.9408416748047 11680.4013671875 131.9461669921875 19970.361328125 131.95535278320312 13751.8232421875 131.9602813720703 14048.9619140625 131.9652557373047 14825.5283203125 131.96888732910156 18044.77734375 131.97833251953125 22213.78515625 131.98358154296875 16260.0693359375 131.98745727539062 24198.375 131.99342346191406 18771.595703125 131.9969482421875 27769.93359375 132.00128173828125 32509.517578125 132.0061798095703 30901.130859375 132.01080322265625 31747.31640625 132.01470947265625 33233.46875 132.03050231933594 5993933.0 132.04812622070312 25933.421875 132.05198669433594 32016.703125 132.05621337890625 35551.0625 132.0611114501953 27540.14453125 132.06565856933594 24567.1953125 132.07015991210938 23339.029296875 132.07469177246094 22845.984375 132.07948303222656 18126.64453125 132.08375549316406 20131.3046875 132.08924865722656 11853.71484375 132.09317016601562 13999.9267578125 132.0975341796875 16635.681640625 132.1073455810547 9123.337890625 132.11146545410156 11461.9912109375 132.11618041992188 9575.1728515625 132.12086486816406 8591.4169921875 132.12498474121094 11830.263671875 132.14324951171875 10822.9111328125 135.8326873779297 7248.208984375 136.99134826660156 6311.13720703125 156.04568481445312 303236.875 157.55279541015625 7532.29345703125 170.2537841796875 6733.61083984375 173.0723419189453 1385933.75 173.92254638671875 7636.51220703125 173.9288330078125 10974.4326171875 173.94212341308594 11154.5205078125 173.9498291015625 12498.4013671875 173.95787048339844 9490.078125 173.9702606201172 17081.876953125 173.97825622558594 13828.5546875 173.9912872314453 20242.310546875 174.00701904296875 20380.083984375 174.01235961914062 26058.6484375 174.0205078125 25097.763671875 174.02642822265625 27730.189453125 174.0320281982422 26025.76953125 174.05621337890625 5501689.0 174.08316040039062 25177.779296875 174.0891571044922 25742.619140625 174.09579467773438 25212.87890625 174.10203552246094 27751.21484375 174.11549377441406 24177.373046875 174.12371826171875 16611.759765625 174.13108825683594 14661.7060546875 174.13682556152344 16784.673828125 174.14468383789062 10797.6875 174.15708923339844 21493.697265625 174.17111206054688 10071.685546875 174.179931640625 9333.1044921875 174.1853485107422 10532.2236328125 174.20626831054688 7499.8779296875 192.46766662597656 8257.1845703125 193.5753631591797 6144.23046875 196.85427856445312 15794.8046875 196.869140625 9827.9033203125 196.88262939453125 9335.94140625 196.90927124023438 11739.46875 196.93612670898438 20396.591796875 196.99154663085938 9553.3798828125 197.03933715820312 14999.6650390625 197.11468505859375 21033.931640625 197.1923370361328 6259.92724609375 198.9406280517578 7709.4111328125 199.75135803222656 13048.9111328125 206.31500244140625 13604.43359375 211.29379272460938 6934.1240234375 227.08285522460938 84019.6640625 233.48983764648438 5978.4384765625 244.16969299316406 6356.53662109375 245.0933837890625 1625819.875 261.1155700683594 11911.1923828125 271.072509765625 892797.6875 271.38427734375 16803.982421875 280.15252685546875 9219.6533203125 282.1269226074219 6826.18505859375 283.86383056640625 29304.4921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676708 PEPMASS=289.082825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676708 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676708 SCANS=916 66.66506958007812 3478.745849609375 66.67271423339844 5250.8974609375 70.82222747802734 3857.341064453125 70.82666778564453 4758.673828125 70.8442153930664 9674.4990234375 70.8482437133789 6161.0263671875 70.85555267333984 4765.02978515625 70.8636474609375 19771.42578125 70.86763000488281 12894.732421875 70.87117767333984 8216.9423828125 70.87655639648438 9234.0986328125 70.88134765625 14913.5908203125 70.88739776611328 11281.52734375 70.89170837402344 11751.216796875 70.8958511352539 7722.74951171875 70.90206146240234 10857.3232421875 70.9056167602539 5632.927734375 70.9115219116211 6790.60107421875 70.91533660888672 5944.17626953125 70.92103576660156 7599.39111328125 70.92634582519531 10182.580078125 70.93212127685547 6595.443359375 70.93917083740234 7097.8525390625 70.94356536865234 7707.37255859375 70.9490966796875 5176.67431640625 70.96592712402344 7939.673828125 70.98457336425781 4111.728515625 71.19200134277344 3274.185791015625 76.77721405029297 3510.961181640625 85.25137329101562 15900.599609375 85.2593994140625 3657.18017578125 85.66527557373047 3851.898681640625 87.8763656616211 4102.1796875 88.04071044921875 91678.7109375 94.30949401855469 4450.74169921875 94.31681060791016 4595.8515625 94.33826446533203 10246.9560546875 94.34488677978516 13671.267578125 94.35887908935547 9360.5986328125 94.36760711669922 6376.40234375 94.37621307373047 9013.9248046875 94.38225555419922 7839.60107421875 94.38758087158203 3909.2568359375 94.39677429199219 8312.1708984375 94.41284942626953 4928.62158203125 94.42781066894531 8012.8076171875 94.43653106689453 7160.6181640625 94.45525360107422 7666.38720703125 94.46276092529297 7005.185546875 94.48934936523438 5310.14306640625 94.53421020507812 3351.24951171875 101.90227508544922 3475.01025390625 114.01996612548828 70668.015625 114.0666732788086 3604.632568359375 115.00403594970703 152497.796875 118.0982666015625 4141.54638671875 128.0509796142578 5632.138671875 130.0664825439453 160808.015625 131.31900024414062 8036.89599609375 131.74691772460938 5662.1845703125 131.758056640625 8666.7197265625 131.7830352783203 7061.65673828125 131.80101013183594 9447.6162109375 131.81369018554688 8453.671875 131.8419952392578 4717.6552734375 131.8510284423828 7844.9658203125 131.8708038330078 5529.4228515625 131.8968963623047 5189.93505859375 131.91326904296875 8279.3583984375 131.97337341308594 5093.13134765625 131.9782257080078 7560.16796875 131.99188232421875 8107.7177734375 132.0010528564453 11212.35546875 132.0067138671875 7230.67626953125 132.0105743408203 10014.17578125 132.0148468017578 7635.466796875 132.03050231933594 1788823.75 132.04684448242188 12403.783203125 132.05593872070312 14554.23828125 132.0651092529297 7715.25341796875 132.0699462890625 6606.4892578125 132.0788116455078 8001.09619140625 141.71900939941406 3992.871826171875 156.04566955566406 80069.1953125 167.13302612304688 4941.39794921875 173.07225036621094 422942.6875 173.99913024902344 5235.13134765625 174.0065155029297 6249.8544921875 174.01219177246094 8207.56640625 174.02044677734375 6966.35302734375 174.02610778808594 7889.8076171875 174.0562286376953 1755176.125 174.0885467529297 8393.3291015625 174.09564208984375 8270.3779296875 174.10272216796875 6496.00634765625 174.10916137695312 7176.44482421875 174.1226806640625 6714.453125 174.13230895996094 3845.40380859375 174.13623046875 4187.54052734375 183.31146240234375 3796.882568359375 184.7130889892578 3682.396240234375 192.4300079345703 6004.56689453125 196.80416870117188 8321.81640625 196.82281494140625 8800.5166015625 196.88221740722656 10195.9033203125 196.91087341308594 8449.6494140625 196.94334411621094 6627.29736328125 196.98281860351562 9400.7138671875 197.02444458007812 5589.3857421875 197.04327392578125 5879.15771484375 197.06118774414062 8187.0009765625 197.14012145996094 5788.8076171875 197.38400268554688 4307.87158203125 198.93203735351562 6604.09765625 199.74586486816406 9910.0859375 206.30897521972656 5945.94091796875 227.0822296142578 27441.50390625 237.8159942626953 4624.349609375 245.09341430664062 515268.84375 261.1088562011719 7451.97314453125 271.072509765625 282925.78125 271.3561096191406 10603.8583984375 278.97869873046875 4013.904052734375 279.3394470214844 3818.88818359375 280.0729675292969 3689.744140625 280.1707458496094 4334.29150390625 281.1033630371094 4522.18896484375 281.4525451660156 4267.8564453125 281.47149658203125 3613.48388671875 283.863525390625 13127.337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676709 PEPMASS=289.082855 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676709 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676709 SCANS=965 66.25850677490234 4119.28857421875 70.3870620727539 11114.37890625 70.3902587890625 12548.9150390625 70.404541015625 18311.0 70.41385650634766 8334.966796875 70.41787719726562 8995.708984375 70.42204284667969 9028.0009765625 70.42760467529297 7977.80908203125 70.43154907226562 13148.3974609375 70.43511962890625 8945.16015625 70.43888854980469 6669.57763671875 70.44963073730469 10122.91015625 70.45478820800781 4716.9541015625 70.45884704589844 9548.0888671875 70.46257781982422 4802.80322265625 70.46654510498047 8883.751953125 70.47675323486328 11915.8017578125 70.48302459716797 4098.9775390625 70.49369812011719 8907.1474609375 70.50508880615234 4352.7783203125 70.50827026367188 4627.3642578125 70.51133728027344 8272.86328125 70.54562377929688 4124.10546875 71.01423645019531 10512.7783203125 81.00662994384766 4331.9638671875 84.83757781982422 5155.66796875 85.27606201171875 13000.162109375 88.04061126708984 108674.8046875 93.70545959472656 6988.64306640625 93.71128845214844 4370.81884765625 93.73113250732422 15066.1875 93.73680114746094 6760.96240234375 93.74808502197266 5323.23828125 93.76263427734375 11928.2587890625 93.78055572509766 8200.7060546875 93.78939056396484 9178.9736328125 93.79657745361328 6961.12353515625 93.8156967163086 10306.8642578125 93.82616424560547 4667.380859375 93.84105682373047 5989.052734375 93.8555908203125 6070.3330078125 93.86524200439453 5782.08935546875 93.88041687011719 4389.87451171875 110.02529907226562 5439.36083984375 114.01983642578125 59364.77734375 115.00395965576172 173019.671875 128.05084228515625 6891.26171875 130.06643676757812 157047.234375 130.90151977539062 8420.837890625 130.9111328125 8821.75 130.9199981689453 5971.2626953125 130.93539428710938 6482.74365234375 130.9455108642578 8004.591796875 130.952392578125 4596.50537109375 130.98196411132812 7096.5654296875 130.99819946289062 9885.42578125 131.3290252685547 6627.7265625 131.33840942382812 4825.818359375 131.9796600341797 3316.92578125 131.9833526611328 4258.3095703125 131.98751831054688 5717.73388671875 131.99313354492188 5233.8193359375 131.99676513671875 7436.5947265625 132.0014190673828 7790.76513671875 132.006591796875 7943.5224609375 132.01097106933594 8697.580078125 132.01446533203125 10018.7138671875 132.03042602539062 1740434.125 132.04830932617188 7340.91943359375 132.05589294433594 12773.884765625 132.06509399414062 8119.13525390625 132.0741729736328 7248.37841796875 138.13876342773438 3908.150146484375 139.788818359375 3784.17626953125 146.06141662597656 4573.87109375 156.04562377929688 77879.0234375 167.14553833007812 4757.95654296875 167.9749755859375 4394.16015625 171.1970672607422 5020.5908203125 173.07220458984375 379263.1875 173.95762634277344 3930.9033203125 173.96299743652344 4115.23681640625 173.99111938476562 4696.072265625 174.00624084472656 6528.06787109375 174.01187133789062 8508.546875 174.02391052246094 9274.5556640625 174.03138732910156 8902.2255859375 174.05613708496094 1726267.25 174.08544921875 6747.74609375 174.09413146972656 10031.572265625 174.1029510498047 5818.7958984375 174.11541748046875 6660.81982421875 191.44842529296875 3888.563232421875 192.4429473876953 5130.2109375 195.55079650878906 8987.7060546875 195.58294677734375 8665.5205078125 195.60072326660156 5859.00830078125 195.66455078125 8002.48046875 195.7096710205078 10945.751953125 195.78968811035156 6383.5615234375 195.8672637939453 5934.5693359375 196.03250122070312 3856.921630859375 198.99607849121094 6212.67041015625 199.81385803222656 6808.00732421875 227.0828399658203 25161.892578125 245.0932159423828 477812.28125 255.81008911132812 3604.7412109375 261.1645202636719 9300.0419921875 271.0723876953125 276009.03125 271.37835693359375 8558.4111328125 279.62652587890625 4461.28515625 281.79986572265625 5621.54345703125 281.8499450683594 4528.36962890625 283.8632507324219 15253.763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676710 PEPMASS=289.082825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676710 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676710 SCANS=949 70.24486541748047 6528.13525390625 70.25785064697266 7723.72412109375 70.26160430908203 12741.234375 70.26663208007812 7389.08544921875 70.2694320678711 10337.8876953125 70.273193359375 11283.9775390625 70.27758026123047 15998.6728515625 70.28209686279297 7292.34228515625 70.2867660522461 16277.2255859375 70.29405975341797 7675.47998046875 70.29869842529297 5449.20751953125 70.30502319335938 11346.81640625 70.31117248535156 13723.7392578125 70.32231140136719 8902.5107421875 70.32859802246094 9445.38671875 70.34021759033203 8598.5498046875 70.3438491821289 9279.2109375 70.35746002197266 7874.34375 70.36125946044922 8755.076171875 70.39568328857422 4946.66162109375 71.01411437988281 9566.2509765625 72.14114379882812 3505.435546875 73.96603393554688 4028.010009765625 76.2465591430664 3442.988037109375 85.28330993652344 10510.60546875 85.2892074584961 3845.322265625 88.0406265258789 93043.703125 88.44974517822266 6056.48095703125 93.53543090820312 5080.37890625 93.54642486572266 5590.50927734375 93.55110931396484 7339.02099609375 93.5580825805664 9339.4326171875 93.56571197509766 10412.4189453125 93.5737533569336 9966.677734375 93.57782745361328 8831.7158203125 93.58451080322266 6364.5361328125 93.60164642333984 5955.18798828125 93.61012268066406 9507.3671875 93.62873840332031 4152.24365234375 93.63733673095703 5349.14306640625 93.6552505493164 10052.39453125 93.6604232788086 5820.22265625 93.68157196044922 8746.8515625 93.68873596191406 4912.94384765625 93.7079849243164 4115.6982421875 113.3888168334961 4114.2734375 114.01973724365234 54755.30859375 115.00389862060547 147248.25 128.0511932373047 8481.1513671875 128.5855255126953 4043.346923828125 130.06634521484375 153371.28125 130.6735076904297 8096.41064453125 130.69314575195312 6856.833984375 130.71627807617188 8545.298828125 130.73155212402344 5588.609375 130.7485809326172 6634.740234375 130.76840209960938 4188.4892578125 130.77809143066406 7269.94140625 130.7955780029297 4852.29443359375 130.81344604492188 4326.56005859375 130.82138061523438 5185.5048828125 131.97412109375 3258.796142578125 131.97824096679688 4531.36279296875 131.9933624267578 5101.08251953125 131.9966583251953 8176.419921875 132.00579833984375 8499.251953125 132.0106201171875 8135.36279296875 132.01478576660156 8321.1640625 132.0303497314453 1649036.0 132.04762268066406 7431.779296875 132.05197143554688 7129.8798828125 132.06048583984375 10536.98046875 132.06610107421875 5006.32763671875 132.0698699951172 5348.5703125 156.0453643798828 65740.3671875 169.69232177734375 4137.68017578125 173.07211303710938 368647.03125 173.98974609375 5915.8046875 173.9997100830078 4781.69140625 174.00526428222656 6159.45849609375 174.01759338378906 5379.478515625 174.02542114257812 8390.6357421875 174.0323028564453 4932.49853515625 174.0560302734375 1567580.375 174.0816192626953 8802.607421875 174.09347534179688 8418.7470703125 174.10174560546875 7890.98291015625 174.11398315429688 4107.5830078125 195.12783813476562 4066.9638671875 195.1761016845703 8852.2568359375 195.2012176513672 6453.56787109375 195.2203369140625 10442.3369140625 195.23451232910156 5527.98779296875 195.25732421875 9496.333984375 195.324462890625 6861.40673828125 195.35894775390625 9659.90234375 195.37677001953125 6183.12353515625 195.4365234375 6569.44677734375 195.45448303222656 5062.00537109375 195.51771545410156 6627.9697265625 199.00950622558594 7572.328125 199.82626342773438 9129.041015625 206.36766052246094 5215.35546875 227.0829620361328 23368.736328125 245.0931396484375 443782.15625 261.1808776855469 6075.75732421875 271.0722351074219 235591.09375 271.29595947265625 5408.9853515625 271.335205078125 6818.708984375 283.8622741699219 13575.5322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676711 PEPMASS=289.082825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_3_indolylacetyl_DL_aspartic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_3_indolylacetyl_DL_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=4656408.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676711 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676711 SCANS=973 66.15302276611328 9245.7509765625 70.1731185913086 29419.5078125 70.17680358886719 14420.626953125 70.18464660644531 16227.6875 70.18982696533203 40131.79296875 70.1977310180664 22643.96875 70.2041244506836 25273.06640625 70.20821380615234 24395.587890625 70.2122802734375 13499.3544921875 70.22694396972656 30462.154296875 70.23176574707031 29967.865234375 70.24005889892578 24773.486328125 70.25101470947266 12713.39453125 70.25782012939453 16753.623046875 70.26419830322266 12964.0546875 70.26889038085938 11057.7978515625 70.27484130859375 20179.44140625 70.28268432617188 12362.869140625 70.29153442382812 9561.0849609375 70.29815673828125 11199.5478515625 70.32660675048828 13893.705078125 71.01422882080078 43400.00390625 79.98370361328125 8525.4052734375 85.28882598876953 25907.365234375 85.30242156982422 9633.189453125 85.8251724243164 8232.9580078125 86.97883605957031 8706.7275390625 88.04070281982422 481815.4375 89.01153564453125 8092.18115234375 93.41278076171875 9245.0537109375 93.42210388183594 15095.46875 93.44672393798828 35554.9609375 93.45894622802734 19987.140625 93.46456909179688 18192.955078125 93.48826599121094 17810.14453125 93.49906158447266 28197.54296875 93.5191421508789 18913.73046875 93.54658508300781 16862.74609375 93.57284545898438 12015.12890625 93.59909057617188 9184.46875 97.04096221923828 8539.9775390625 102.76898956298828 11832.7021484375 107.67195129394531 9028.796875 110.02503967285156 22698.197265625 114.01993560791016 311927.84375 115.0040054321289 735401.625 126.09000396728516 8732.689453125 128.05076599121094 35053.15234375 130.06649780273438 730860.9375 130.50747680664062 25357.810546875 130.51634216308594 13555.9501953125 130.5270233154297 16953.599609375 130.55848693847656 11020.24609375 130.57081604003906 16657.875 130.5927734375 13776.349609375 130.627197265625 11751.783203125 130.67111206054688 12218.794921875 130.7143096923828 12450.90234375 131.32762145996094 20809.765625 131.93309020996094 10022.8125 131.9370880126953 13832.166015625 131.95059204101562 19330.24609375 131.95635986328125 11654.6591796875 131.96055603027344 14898.9169921875 131.96446228027344 22415.115234375 131.97369384765625 22076.810546875 131.97930908203125 20020.4140625 131.9829559326172 29803.703125 131.98768615722656 30493.00390625 131.992919921875 28324.79296875 131.99737548828125 31560.810546875 132.00128173828125 44140.3125 132.005859375 47557.6171875 132.01171875 33132.390625 132.01443481445312 39332.51953125 132.03045654296875 7830936.0 132.05160522460938 48583.09765625 132.05630493164062 44586.69921875 132.0612030029297 34372.5859375 132.06600952148438 31034.537109375 132.06991577148438 41671.50390625 132.07508850097656 22277.49609375 132.0793914794922 22401.28125 132.08367919921875 26622.0234375 132.09274291992188 23019.291015625 132.0977783203125 16655.755859375 132.1025390625 13583.6904296875 132.10708618164062 14234.630859375 132.111572265625 13689.4267578125 132.1157684326172 17695.052734375 132.1248016357422 17535.931640625 132.1477813720703 13576.75390625 136.74356079101562 10567.9169921875 138.82154846191406 8658.4189453125 156.04559326171875 386713.625 158.7240753173828 11254.0087890625 173.072265625 1822904.25 173.67999267578125 12840.2314453125 173.89332580566406 11436.095703125 173.9300537109375 9440.19140625 173.93687438964844 9632.8427734375 173.95059204101562 14022.1953125 173.9566192626953 18029.65625 173.9705352783203 18167.853515625 173.97927856445312 17013.78515625 173.98460388183594 21786.53515625 173.99234008789062 21609.6328125 174.00526428222656 28877.517578125 174.01290893554688 31302.455078125 174.01925659179688 36438.43359375 174.03140258789062 36133.01171875 174.05613708496094 7106555.0 174.08787536621094 38271.52734375 174.0952911376953 35385.0859375 174.10842895507812 32157.26171875 174.1163787841797 24007.98828125 174.12872314453125 21791.5859375 174.13693237304688 20513.0234375 174.14451599121094 16121.572265625 174.1575164794922 16270.82421875 174.1708221435547 17086.912109375 174.18948364257812 9648.0166015625 174.19895935058594 15813.1142578125 174.23294067382812 10548.1259765625 174.24114990234375 11304.345703125 192.4414825439453 15323.3359375 194.94093322753906 19431.53515625 195.025390625 28162.02734375 195.05233764648438 10314.2373046875 195.087646484375 15846.0732421875 195.13607788085938 18101.91796875 195.21665954589844 16870.77734375 195.2436065673828 8374.9755859375 198.97116088867188 10520.3486328125 199.01988220214844 13672.5908203125 199.83514404296875 19820.240234375 206.37655639648438 14141.8193359375 227.0824737548828 108025.0703125 245.09329223632812 2065206.125 261.1992492675781 16592.76953125 271.0724182128906 1123783.0 271.3760681152344 27477.9921875 283.86358642578125 35926.81640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676712 PEPMASS=188.056488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676712 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676712 SCANS=298 51.615901947021484 4113.52001953125 53.86906814575195 3223.62646484375 54.14305877685547 4645.4267578125 54.14756393432617 7160.46728515625 54.150535583496094 7473.56884765625 54.153404235839844 3447.557861328125 54.15923309326172 14278.2314453125 54.162132263183594 20981.79296875 54.16630172729492 7676.4912109375 54.17138671875 24830.08203125 54.173274993896484 28484.89453125 54.17641067504883 12679.3896484375 54.17866134643555 18723.806640625 54.18236541748047 13034.083984375 54.18446350097656 12872.3408203125 54.187564849853516 33526.75390625 54.192970275878906 17399.044921875 54.19804000854492 7357.5234375 54.20237350463867 9534.75 54.20517349243164 16622.466796875 54.2104606628418 18537.501953125 54.213680267333984 10722.6953125 54.21645736694336 10418.5302734375 54.21905517578125 6400.40478515625 54.22208786010742 18356.646484375 54.22772216796875 8553.7138671875 54.23084259033203 7631.61328125 54.233577728271484 15992.7568359375 54.23648452758789 4367.34228515625 54.239501953125 7759.841796875 54.24263381958008 9319.5361328125 54.24515914916992 13319.1025390625 54.254173278808594 6836.611328125 54.25680160522461 9168.5517578125 54.260169982910156 4884.32275390625 54.265926361083984 8195.9052734375 54.26829147338867 7938.986328125 54.28594970703125 5631.412109375 65.4887466430664 3768.811279296875 69.56280517578125 10527.734375 69.56755065917969 6107.1611328125 69.57535552978516 10190.9013671875 69.57908630371094 19895.302734375 69.5859146118164 10873.521484375 69.59081268310547 8236.73046875 69.5952377319336 17649.095703125 69.59969329833984 13833.814453125 69.60757446289062 11543.396484375 69.61576080322266 10032.458984375 69.62448120117188 8340.5439453125 69.63285827636719 11201.802734375 69.63673400878906 11100.1357421875 69.64938354492188 7231.1474609375 69.65373229980469 5905.09228515625 69.65867614746094 6729.81591796875 69.66285705566406 5367.19384765625 69.6662826538086 6523.44580078125 69.68807220458984 4506.18115234375 84.07009887695312 4184.1572265625 85.3107681274414 4340.1064453125 85.3152084350586 13997.0146484375 88.50489807128906 4530.9853515625 88.51513671875 5022.9384765625 92.60315704345703 5142.080078125 92.61102294921875 7270.48779296875 92.62847900390625 12304.564453125 92.636474609375 7665.94091796875 92.64569854736328 9406.607421875 92.65318298339844 12816.9677734375 92.66019439697266 6153.728515625 92.6630859375 6680.14501953125 92.67225646972656 12819.4541015625 92.68587493896484 6396.0478515625 92.71670532226562 10679.6552734375 92.74372100830078 8077.3779296875 92.76900482177734 5423.8955078125 120.57402801513672 4584.04296875 128.0355682373047 150381.296875 129.36102294921875 7553.900390625 129.3741455078125 5533.0693359375 129.3889923095703 8761.890625 129.402587890625 9164.2333984375 129.41445922851562 5365.8525390625 129.43344116210938 9204.8916015625 129.4626922607422 8118.9248046875 129.50733947753906 11297.7177734375 129.55218505859375 5157.86181640625 142.77366638183594 4129.69189453125 143.37008666992188 4010.755126953125 144.06675720214844 16820.82421875 167.2523956298828 3927.916259765625 170.0460662841797 223068.25 173.4732666015625 6866.11279296875 193.21876525878906 4661.01416015625 193.24075317382812 6835.7080078125 193.2629852294922 8605.908203125 193.31103515625 10669.3837890625 193.34689331054688 12246.0634765625 193.40504455566406 9269.6962890625 193.4842987060547 11874.7060546875 193.56495666503906 6313.3623046875 199.16030883789062 6884.7939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676713 PEPMASS=377.120331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676713 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676713 SCANS=222 92.6489028930664 11019.2998046875 92.67362976074219 18105.9375 92.68629455566406 6121.7255859375 92.69503021240234 4783.23681640625 92.71096801757812 4314.36474609375 92.71815490722656 7388.447265625 92.7254409790039 9251.6328125 92.74967956542969 9638.955078125 92.7541275024414 5841.2001953125 92.77489471435547 7320.865234375 92.78121948242188 6594.4970703125 92.79866027832031 7340.5 92.82473754882812 4387.15478515625 92.85266876220703 5648.25732421875 97.84810638427734 3555.1396484375 99.81094360351562 3584.559814453125 102.72615051269531 5658.88134765625 120.16535949707031 3428.18603515625 126.3561019897461 3980.818115234375 128.03562927246094 49572.4609375 129.3424072265625 4185.15771484375 129.38465881347656 7799.60009765625 129.3927459716797 4044.904541015625 129.42742919921875 8713.5087890625 129.43495178222656 10591.5283203125 129.44403076171875 3898.481201171875 129.47637939453125 5627.81591796875 129.48947143554688 7359.62744140625 129.4973602294922 4841.4560546875 129.51651000976562 7696.7841796875 129.54193115234375 4464.8818359375 129.5529327392578 6294.39013671875 129.59280395507812 5683.9833984375 131.2718963623047 7379.52392578125 141.93360900878906 4121.44775390625 167.25315856933594 4689.08935546875 170.04562377929688 53028.08203125 187.5558319091797 3685.152587890625 188.05628967285156 913364.375 192.36109924316406 7318.82470703125 193.33505249023438 13645.0517578125 193.3737030029297 6492.07568359375 193.41224670410156 14537.583984375 193.48345947265625 10199.88671875 193.50360107421875 7862.97216796875 193.5342559814453 4198.7373046875 193.55703735351562 5364.9990234375 193.58082580566406 6352.97216796875 193.5958709716797 5600.32958984375 193.6629638671875 4739.06494140625 199.9998321533203 10651.921875 206.4856719970703 4598.3984375 215.25750732421875 4201.34912109375 261.3321533203125 7635.18359375 271.25970458984375 13947.1630859375 282.24163818359375 5318.0546875 283.86163330078125 14354.65625 284.3717041015625 3612.205810546875 319.55841064453125 4432.95263671875 319.7165832519531 4578.19140625 319.8540344238281 4787.5068359375 341.2630615234375 30531.830078125 341.33221435546875 8785.373046875 354.29925537109375 11802.55859375 360.67437744140625 4240.84326171875 372.6778564453125 3838.01416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676714 PEPMASS=399.101685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676714 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676714 SCANS=211 107.99769592285156 4031.88525390625 128.0354766845703 75256.265625 129.36471557617188 5816.6708984375 129.3939971923828 3263.59130859375 129.39793395996094 3388.711669921875 129.40875244140625 11295.9814453125 129.4266815185547 4953.57373046875 129.45065307617188 6185.52783203125 129.4624481201172 6011.6943359375 129.4683074951172 6727.05517578125 129.4892120361328 7392.81494140625 129.51348876953125 5243.2412109375 129.55816650390625 3939.4716796875 129.56576538085938 5043.8916015625 129.58917236328125 5312.78125 131.30032348632812 5256.48974609375 141.4442901611328 4179.73828125 144.0657501220703 7233.53955078125 154.8704833984375 4506.71337890625 161.5030975341797 4865.81396484375 170.04588317871094 74075.0234375 170.12710571289062 4458.18115234375 188.05624389648438 626028.0625 193.29061889648438 11458.546875 193.37405395507812 12518.423828125 193.4005126953125 4569.74072265625 193.44105529785156 10596.25 193.48704528808594 4968.49755859375 193.51766967773438 7979.189453125 193.5468292236328 5429.28515625 193.59384155273438 6114.84716796875 193.62705993652344 5192.8203125 199.161865234375 5495.564453125 200.00296020507812 9248.068359375 210.03822326660156 100567.875 270.0596008300781 9599.7861328125 271.28997802734375 4098.0263671875 271.3218994140625 6600.35400390625 281.7948303222656 4917.333984375 283.8616943359375 17393.966796875 319.5085754394531 8597.28515625 319.6597900390625 6184.578125 319.78082275390625 4123.529296875 341.2806701660156 19534.03515625 341.3423767089844 11525.8525390625 354.3779602050781 9140.43359375 381.09759521484375 14930.61328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676715 PEPMASS=188.056381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676715 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676715 SCANS=281 50.27013397216797 3413.294921875 52.0562744140625 3510.3642578125 53.55452346801758 5128.8486328125 54.18043899536133 7271.16748046875 54.183494567871094 5688.19873046875 54.18716049194336 10646.275390625 54.18983840942383 11108.0966796875 54.19198989868164 13193.1474609375 54.194908142089844 15363.34765625 54.199764251708984 21045.08203125 54.2041130065918 17145.78515625 54.21134948730469 22749.908203125 54.21599197387695 26565.94140625 54.21849822998047 7106.71142578125 54.2202262878418 12144.0810546875 54.22307586669922 22958.677734375 54.225955963134766 18233.9921875 54.22944259643555 17524.564453125 54.234615325927734 17573.16796875 54.241451263427734 8959.0029296875 54.24641036987305 20578.00390625 54.24907684326172 10793.3759765625 54.25433349609375 12304.4423828125 54.258392333984375 14380.923828125 54.26298141479492 14968.255859375 54.26630401611328 9839.7666015625 54.27151107788086 10420.302734375 54.274330139160156 15280.1416015625 54.2782096862793 9783.2177734375 54.28275680541992 11660.482421875 54.28614044189453 12231.037109375 54.29473876953125 9346.2548828125 54.297508239746094 8225.404296875 54.30146408081055 4729.13134765625 54.306331634521484 5862.1962890625 54.30911636352539 4815.59033203125 54.31743621826172 5621.89794921875 54.32085418701172 6660.18994140625 54.33253479003906 3860.5390625 55.23106002807617 3963.13818359375 55.61933517456055 3501.473388671875 59.87123489379883 3599.6220703125 65.50516510009766 3588.372802734375 66.09542083740234 4045.079345703125 66.87173461914062 4012.850830078125 69.60416412353516 7805.4833984375 69.6091537475586 7944.63427734375 69.61292266845703 11819.6123046875 69.61776733398438 8695.51171875 69.62188720703125 5806.17724609375 69.6263427734375 9824.5595703125 69.63070678710938 14663.86328125 69.63500213623047 11373.8017578125 69.64387512207031 8091.46728515625 69.64915466308594 13367.4326171875 69.66195678710938 14726.6455078125 69.67081451416016 6021.541015625 69.67870330810547 8580.0517578125 69.68318939208984 6631.80517578125 69.69052124023438 8792.46875 69.69904327392578 9692.23828125 69.7086410522461 6409.79345703125 69.71573638916016 7745.0791015625 69.73265838623047 8345.1171875 69.74837493896484 4772.28857421875 73.25848388671875 4032.8798828125 74.78820037841797 3762.23681640625 84.10399627685547 3837.200927734375 85.32768249511719 10448.263671875 90.3924331665039 4649.12646484375 92.67106628417969 7517.63671875 92.6763687133789 6749.8271484375 92.69129943847656 7729.12158203125 92.69841003417969 15963.92578125 92.7091293334961 9534.0185546875 92.71833038330078 3732.754150390625 92.72642517089844 9693.154296875 92.73506164550781 5291.1044921875 92.74325561523438 9403.8232421875 92.75277709960938 4794.61279296875 92.76219940185547 5809.38037109375 92.7699203491211 5542.48095703125 92.77754974365234 6728.07666015625 92.78833770751953 5425.27880859375 92.79287719726562 5079.29736328125 92.80323028564453 5775.72265625 92.81480407714844 7821.322265625 102.05582427978516 5595.2099609375 113.50006866455078 4062.8408203125 128.03555297851562 232311.34375 129.4145965576172 4441.1396484375 129.45989990234375 8556.724609375 129.46673583984375 10523.9951171875 129.50146484375 6736.697265625 129.52218627929688 8044.2119140625 129.5372314453125 5711.00146484375 129.5487060546875 5067.04052734375 129.5550079345703 5764.67431640625 129.6087188720703 5082.38671875 129.62051391601562 4319.189453125 144.0663299560547 25006.1953125 144.2315216064453 4071.6689453125 160.10218811035156 3743.3056640625 170.04605102539062 340723.84375 174.29994201660156 4109.79248046875 192.3566131591797 5264.23974609375 192.3693084716797 5482.0537109375 193.30340576171875 5190.671875 193.3844451904297 14909.33984375 193.4280548095703 5772.548828125 193.4609375 9961.4306640625 193.48191833496094 7247.2666015625 193.49612426757812 4276.72900390625 193.54458618164062 10784.5205078125 193.57115173339844 5493.8486328125 193.62335205078125 9159.90625 193.6775360107422 4048.966552734375 193.78121948242188 5721.31201171875 199.15589904785156 5170.98193359375 199.99160766601562 8117.41162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676716 PEPMASS=377.120972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676716 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676716 SCANS=208 92.30125427246094 3803.83251953125 92.66559600830078 10175.228515625 92.68282318115234 6895.10986328125 92.69108581542969 14625.8603515625 92.70204162597656 7236.7373046875 92.70902252197266 4716.1318359375 92.71321105957031 7219.74560546875 92.72463989257812 8130.22900390625 92.72955322265625 4246.0673828125 92.74269104003906 8632.814453125 92.7663803100586 7764.71826171875 92.79096984863281 6025.953125 92.81623840332031 4374.6484375 92.84363555908203 4704.2861328125 94.53057861328125 3904.5419921875 102.2056655883789 3723.775634765625 129.4103240966797 6178.35302734375 129.45262145996094 10444.6689453125 129.47097778320312 6552.28564453125 129.49940490722656 8595.349609375 129.51193237304688 6260.2451171875 129.53372192382812 7758.19189453125 129.54644775390625 4611.40283203125 129.5604248046875 4292.99462890625 131.2681884765625 5077.7021484375 138.23281860351562 4087.69384765625 141.45936584472656 4009.17724609375 188.0563201904297 50257.859375 189.13880920410156 3908.403564453125 192.38571166992188 3941.697998046875 193.37144470214844 13569.1953125 193.4086151123047 5832.52685546875 193.4223175048828 8757.6142578125 193.4471435546875 11407.533203125 193.4700469970703 4105.49462890625 193.4808349609375 3289.4140625 193.50677490234375 9224.9228515625 193.5335235595703 7953.43115234375 193.5602264404297 6181.93310546875 193.58200073242188 5645.70556640625 193.6127471923828 6465.30078125 193.6624298095703 4411.9375 199.9910125732422 7807.6455078125 206.49119567871094 6915.818359375 210.91522216796875 4183.49365234375 211.9171142578125 4110.10888671875 249.55714416503906 3957.066650390625 261.34100341796875 10490.75390625 269.7489318847656 3964.377197265625 271.2919616699219 5363.51025390625 274.4489440917969 3787.79541015625 279.3460998535156 4089.734130859375 279.7197265625 3533.407470703125 279.8130187988281 3762.0048828125 281.327880859375 5812.7080078125 282.24700927734375 4868.09521484375 283.57177734375 4973.65966796875 283.8641052246094 15120.4345703125 308.2942199707031 4438.85888671875 319.59893798828125 4466.40771484375 319.7760009765625 8614.0205078125 319.892822265625 5819.0341796875 341.1974792480469 3560.6982421875 341.3038024902344 25245.89453125 341.34844970703125 7572.4931640625 354.2559814453125 5264.0439453125 354.3349609375 6787.52978515625 354.34686279296875 6670.4462890625 384.6006774902344 4126.40234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676717 PEPMASS=399.102051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676717 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676717 SCANS=206 104.81609344482422 3997.46484375 113.95966339111328 3950.37255859375 116.80828094482422 4892.3955078125 121.83963012695312 4037.692138671875 128.03550720214844 75734.875 129.46128845214844 8310.5029296875 129.4832763671875 5880.84423828125 129.49819946289062 4660.41650390625 129.5140838623047 6521.35302734375 129.5277099609375 7717.025390625 129.548828125 8331.263671875 129.59071350097656 8773.177734375 131.26962280273438 5818.28564453125 142.79910278320312 3979.619384765625 144.0662384033203 6771.279296875 165.60336303710938 3881.79296875 170.04600524902344 72494.265625 178.3887481689453 3553.292236328125 188.05638122558594 636302.9375 189.60389709472656 3820.894775390625 192.35902404785156 7029.77880859375 193.36964416503906 8330.4453125 193.39369201660156 12745.2841796875 193.4143829345703 3311.32568359375 193.43202209472656 7988.427734375 193.4506378173828 5163.1884765625 193.46810913085938 12354.513671875 193.49679565429688 8774.826171875 193.52847290039062 6545.75341796875 193.55047607421875 6713.0859375 193.58868408203125 4915.85498046875 193.60618591308594 10140.4677734375 193.7632598876953 4367.9267578125 199.15771484375 6855.80810546875 199.23817443847656 3704.185302734375 199.9901885986328 8300.1806640625 200.69068908691406 4329.748046875 206.4861602783203 7040.974609375 207.9868927001953 4020.65673828125 210.03823852539062 93682.8515625 213.93870544433594 4129.728515625 233.7495574951172 6006.60791015625 261.3320617675781 8718.86328125 262.4996337890625 4270.33447265625 270.0591125488281 8904.63671875 271.2580261230469 14149.7744140625 279.87579345703125 4097.86279296875 283.8629455566406 17740.794921875 288.0484924316406 4440.73046875 319.72381591796875 5208.1201171875 319.8038330078125 8329.359375 320.06231689453125 5746.1474609375 320.1534729003906 4350.1962890625 341.31036376953125 23662.794921875 354.2987365722656 12620.85546875 381.0960693359375 10571.2265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676718 PEPMASS=188.056381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676718 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676718 SCANS=332 51.890323638916016 4041.46923828125 51.948387145996094 3802.883056640625 54.028114318847656 3628.99365234375 54.210819244384766 11460.20703125 54.21335983276367 10844.34375 54.216434478759766 7087.697265625 54.219749450683594 9238.61328125 54.22300338745117 22835.009765625 54.22684860229492 19646.52734375 54.23060989379883 18823.21484375 54.23455047607422 25465.4765625 54.23827362060547 22564.015625 54.240657806396484 18298.732421875 54.242794036865234 17464.986328125 54.2471809387207 18513.375 54.25083923339844 11123.30078125 54.253963470458984 21855.251953125 54.257606506347656 14934.865234375 54.261192321777344 8902.2353515625 54.2635383605957 10429.8955078125 54.266761779785156 12726.5341796875 54.270225524902344 11081.408203125 54.272369384765625 8985.5029296875 54.2750358581543 4858.0859375 54.27802276611328 19363.9765625 54.28139877319336 7783.4873046875 54.284671783447266 7824.77587890625 54.28952407836914 13285.4560546875 54.29289245605469 9785.5400390625 54.29641342163086 12010.5810546875 54.30012130737305 9980.1103515625 54.3007926940918 10192.701171875 54.30453109741211 9470.388671875 54.30806350708008 9359.673828125 54.310977935791016 8731.5439453125 54.31590270996094 8300.970703125 54.31968307495117 9865.2568359375 54.322818756103516 7184.41650390625 54.33143615722656 6239.53759765625 54.33455276489258 4544.63330078125 57.87316131591797 4585.21826171875 62.40496063232422 3241.8779296875 65.45626068115234 3590.02001953125 66.03782653808594 4501.5263671875 69.62315368652344 5358.578125 69.626953125 4532.30419921875 69.63617706298828 6060.42529296875 69.64347839355469 13993.994140625 69.64688110351562 9815.169921875 69.65239715576172 11173.78515625 69.66118621826172 17522.896484375 69.66954040527344 13917.6279296875 69.67621612548828 10817.06640625 69.68119812011719 8115.4169921875 69.68716430664062 10654.6865234375 69.69198608398438 14062.2412109375 69.69593048095703 3463.445068359375 69.69953918457031 5815.24609375 69.703857421875 11508.0673828125 69.70948028564453 7670.84326171875 69.7126235961914 3763.288818359375 69.72110748291016 10991.833984375 69.72526550292969 9863.5341796875 69.73133850097656 6748.9892578125 69.73867797851562 5482.42822265625 69.74242401123047 7249.78466796875 69.74703216552734 6270.29443359375 69.75521087646484 5437.73681640625 69.75936126708984 5067.04443359375 73.11865234375 4221.01611328125 82.5703353881836 4984.19140625 83.82676696777344 4294.96435546875 84.1397933959961 4033.283203125 85.3137435913086 15413.080078125 86.59910583496094 3560.002685546875 90.71190643310547 4300.75634765625 92.70542907714844 4659.89306640625 92.71170043945312 6182.36572265625 92.71812438964844 7136.7109375 92.72605895996094 5598.603515625 92.73143005371094 4645.86328125 92.73870086669922 14100.2275390625 92.745361328125 8590.296875 92.75129699707031 6927.638671875 92.7568588256836 10314.5888671875 92.7785415649414 7675.58642578125 92.7875747680664 5933.263671875 92.79711151123047 6653.61083984375 92.8033218383789 5017.1484375 92.81233978271484 5166.7626953125 92.81777954101562 6756.08447265625 92.82310485839844 5101.01416015625 92.83235168457031 6069.56201171875 92.83782958984375 4218.49609375 92.844970703125 4032.401123046875 92.8582763671875 6251.01953125 92.86302947998047 4533.80908203125 92.88410186767578 3975.773193359375 92.93006134033203 4291.15576171875 93.3595962524414 3682.962646484375 95.25687408447266 4905.22021484375 97.04267120361328 3719.6982421875 111.3821792602539 4384.123046875 112.00365447998047 4021.977294921875 119.71466827392578 4764.140625 127.23088836669922 4202.11669921875 128.03555297851562 135434.546875 129.51654052734375 6032.77783203125 129.52809143066406 9458.626953125 129.56027221679688 4678.26708984375 129.57115173339844 6858.06689453125 129.58059692382812 5810.4326171875 129.61500549316406 7629.45751953125 129.62939453125 5759.94775390625 129.66134643554688 4803.51416015625 129.6722412109375 4859.41845703125 144.06683349609375 12473.162109375 167.25411987304688 5450.4638671875 170.04603576660156 179796.890625 192.341552734375 3844.013671875 192.36041259765625 8130.05126953125 193.45045471191406 4062.65380859375 193.46389770507812 8950.451171875 193.47381591796875 9087.48046875 193.48484802246094 7624.27294921875 193.5087890625 5474.564453125 193.5414276123047 9502.5302734375 193.56845092773438 6486.3994140625 193.63381958007812 10256.3681640625 193.65899658203125 7660.89501953125 193.71800231933594 4872.392578125 193.73826599121094 5368.39599609375 193.81585693359375 5448.9345703125 199.15005493164062 6903.0751953125 199.98919677734375 9192.5498046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676719 PEPMASS=377.119965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676719 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676719 SCANS=230 92.60357666015625 3517.988037109375 92.70563507080078 5888.404296875 92.71117401123047 7531.2470703125 92.7365951538086 15687.705078125 92.74834442138672 9548.7431640625 92.7544937133789 8392.3701171875 92.78189086914062 8254.857421875 92.7891845703125 9366.9951171875 92.79923248291016 5896.79833984375 92.80825805664062 8416.1259765625 92.81499481201172 3956.270263671875 92.82601928710938 5144.748046875 92.83563232421875 8681.2216796875 92.86196899414062 7088.84375 94.55259704589844 3846.666748046875 105.2034912109375 4287.083984375 106.90972137451172 3824.506103515625 108.38880920410156 3464.248291015625 128.03550720214844 73291.265625 129.47128295898438 5012.4697265625 129.51541137695312 14668.171875 129.54949951171875 3539.314453125 129.55662536621094 6115.5595703125 129.56991577148438 3459.193115234375 129.58058166503906 8780.8037109375 129.63473510742188 7325.43408203125 129.6703338623047 3601.92431640625 129.6787567138672 5692.41748046875 131.2708282470703 6163.623046875 147.95919799804688 3654.772705078125 160.4183807373047 5146.6064453125 167.24957275390625 5456.0859375 168.35238647460938 3779.011474609375 170.0458526611328 76206.8203125 170.51133728027344 4074.6162109375 173.6152801513672 3871.591796875 179.03895568847656 4114.61767578125 179.86280822753906 3874.3994140625 188.0563201904297 1160454.625 188.09103393554688 8610.0546875 188.10658264160156 6930.857421875 188.11378479003906 5795.4892578125 193.46551513671875 12696.978515625 193.5459442138672 14162.8154296875 193.56797790527344 6608.15234375 193.6088104248047 7876.419921875 193.6541290283203 6817.32861328125 193.74893188476562 3729.662109375 193.75938415527344 3700.827392578125 193.8734588623047 5018.103515625 199.14926147460938 5019.06640625 199.9868621826172 7825.080078125 206.47943115234375 5917.43115234375 206.9790802001953 4283.47900390625 210.39590454101562 4442.85498046875 247.21409606933594 4221.494140625 261.32586669921875 7404.423828125 271.2668762207031 11510.88671875 275.59356689453125 3644.29833984375 279.0556640625 4369.28955078125 281.04638671875 3862.43896484375 281.4463195800781 3811.66748046875 283.86370849609375 13559.4560546875 292.73583984375 3895.8837890625 319.7566223144531 4115.296875 319.9247131347656 6606.96337890625 333.9469299316406 3915.08837890625 341.26513671875 25623.337890625 341.31927490234375 12841.44921875 354.30712890625 9458.4072265625 365.1480407714844 4385.3193359375 384.5922546386719 4479.64306640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676720 PEPMASS=399.101868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676720 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676720 SCANS=224 95.27417755126953 4649.212890625 115.40071105957031 3494.620361328125 120.70248413085938 3748.410888671875 123.75200653076172 3714.092529296875 124.26295471191406 4050.6650390625 128.0354766845703 69711.65625 129.5231475830078 4155.04052734375 129.5289764404297 3570.357666015625 129.54464721679688 6640.3857421875 129.56768798828125 9690.654296875 129.58609008789062 5740.634765625 129.59945678710938 6283.6484375 129.61175537109375 4556.9306640625 129.6208953857422 5279.56201171875 129.6315155029297 7426.70361328125 129.65374755859375 5248.25244140625 129.67225646972656 5859.77001953125 144.0669708251953 4852.8701171875 150.62356567382812 4572.7099609375 154.6634979248047 3688.330322265625 169.1800537109375 4223.23046875 170.04600524902344 63581.9453125 170.86695861816406 4080.633544921875 188.05630493164062 579716.0 192.3981170654297 4060.763671875 192.4094696044922 3443.15966796875 193.46954345703125 6691.771484375 193.49720764160156 5183.73876953125 193.5144500732422 6682.853515625 193.54515075683594 11204.6591796875 193.58775329589844 9574.0302734375 193.654052734375 10628.8125 193.6810760498047 6549.1025390625 193.7274932861328 11099.6123046875 193.80633544921875 6760.1650390625 199.14926147460938 7108.830078125 199.98886108398438 9582.0498046875 206.45860290527344 3873.8125 210.03811645507812 83302.1796875 232.99365234375 4113.365234375 261.3321228027344 6980.8525390625 270.060546875 9068.5390625 271.3062744140625 7358.67919921875 279.8437805175781 5187.49072265625 280.64581298828125 4595.154296875 283.8625793457031 17038.93359375 284.8390808105469 4481.96044921875 288.50970458984375 4025.6494140625 319.85150146484375 4755.20703125 320.13409423828125 4629.24365234375 338.0198974609375 3732.688232421875 341.1577453613281 6113.6591796875 341.2563781738281 15762.6044921875 341.2939147949219 18189.97265625 341.40753173828125 4240.13134765625 352.0933532714844 3761.191650390625 354.36553955078125 8767.2216796875 367.21893310546875 4243.44287109375 381.09771728515625 11060.9208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676721 PEPMASS=188.056351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676721 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676721 SCANS=221 55.0852165222168 18264.470703125 55.09650802612305 62264.703125 55.098819732666016 53080.203125 55.10210418701172 20580.0625 55.10842514038086 109844.8984375 55.11764907836914 40778.60546875 55.120452880859375 57906.6171875 55.12472152709961 69958.234375 55.130638122558594 59917.4453125 55.134063720703125 51361.94921875 55.13617706298828 24225.255859375 55.1438102722168 47653.9296875 55.1493034362793 73801.40625 55.15536117553711 22786.783203125 55.15792465209961 17964.046875 55.16121292114258 58069.125 55.16722869873047 29695.3515625 55.17107009887695 39880.45703125 55.17424392700195 18598.810546875 55.180084228515625 25597.056640625 55.18285369873047 50541.55078125 55.186363220214844 27338.13671875 55.19196319580078 26263.998046875 55.19474792480469 43558.06640625 55.19860076904297 23171.607421875 55.20684051513672 27595.57421875 55.21039962768555 18412.140625 55.21871566772461 19726.78125 55.230712890625 14592.16015625 59.01417541503906 209616.78125 66.63632202148438 14252.224609375 66.66703033447266 13471.0732421875 70.02983856201172 13589.6396484375 70.7642822265625 33199.9765625 70.76943969726562 21229.55859375 70.7817153930664 62731.2265625 70.78626251220703 28923.64453125 70.79090118408203 35658.83984375 70.79843139648438 52610.28515625 70.80529022216797 38948.08984375 70.81007385253906 26831.306640625 70.8167724609375 20648.123046875 70.82504272460938 16725.95703125 70.82982635498047 37694.88671875 70.83338928222656 18259.849609375 70.83792114257812 34272.296875 70.84107208251953 19452.9296875 70.85589599609375 29354.982421875 70.85983276367188 17207.576171875 70.86675262451172 21508.8671875 70.87370300292969 13217.1103515625 70.883544921875 20418.375 70.89224243164062 16843.408203125 70.90080261230469 19250.46484375 70.92284393310547 13822.4052734375 70.9278564453125 17171.44140625 70.96561431884766 14001.37890625 77.73140716552734 12009.79296875 84.04522705078125 34674.80078125 85.2464370727539 15561.71875 85.2591323852539 44881.62890625 88.44070434570312 16243.1015625 94.20125579833984 12596.40234375 94.22885131835938 39438.06640625 94.23253631591797 34034.23828125 94.24091339111328 34425.84375 94.24781036376953 28064.337890625 94.25672912597656 30550.013671875 94.26451110839844 28585.1484375 94.27635192871094 18749.5390625 94.29222869873047 26143.423828125 94.30188751220703 28098.482421875 94.31455993652344 13089.8251953125 94.32035064697266 26157.267578125 94.3484115600586 19882.193359375 94.35381317138672 16793.736328125 94.37885284423828 16339.48046875 98.02437591552734 15151.8212890625 100.04092407226562 35729.02734375 100.0771484375 65087.140625 102.05635833740234 978689.625 102.76272583007812 12488.271484375 112.38629150390625 10865.61328125 118.05602264404297 13538.404296875 126.05657958984375 191325.234375 127.8946304321289 22121.720703125 127.89788055419922 43706.37890625 127.90724182128906 22487.201171875 127.91111755371094 38219.26953125 127.91584014892578 30410.294921875 127.91973876953125 47623.984375 127.97215270996094 93014.34375 127.98175811767578 59870.5703125 127.98540496826172 112052.875 127.99005126953125 79914.3359375 127.99427795410156 104500.03125 127.99879455566406 103263.1171875 128.00314331054688 121491.8046875 128.00741577148438 146742.28125 128.01187133789062 146633.3125 128.01634216308594 148992.8125 128.0206756591797 170975.921875 128.03561401367188 23904518.0 128.05133056640625 116802.8828125 128.05560302734375 170655.21875 128.05992126464844 156540.90625 128.0644989013672 122163.2421875 128.0687255859375 127031.75 128.0731201171875 113364.7265625 128.0775146484375 105143.4609375 128.0819091796875 89542.875 128.0865478515625 69040.7734375 128.0904998779297 90901.703125 128.0998992919922 48973.95703125 128.1035919189453 77504.9765625 128.11270141601562 50404.94921875 128.11688232421875 59211.83984375 128.12156677246094 40693.7109375 128.12559509277344 54057.41796875 128.1615753173828 22206.509765625 128.1649627685547 44532.578125 128.17454528808594 20786.708984375 128.17820739746094 33691.0859375 128.18753051757812 19312.095703125 128.19134521484375 35310.2890625 131.59934997558594 25652.822265625 131.61224365234375 13911.91015625 131.62448120117188 19145.76953125 131.642578125 35365.40234375 131.68702697753906 16635.185546875 131.69766235351562 31215.947265625 131.71372985839844 11711.4052734375 131.75111389160156 17256.84375 131.79115295410156 14642.001953125 131.83753967285156 14775.2705078125 131.84352111816406 12715.525390625 144.0668487548828 2914569.5 144.0899658203125 23464.71484375 144.0937957763672 12106.0166015625 146.04608154296875 284080.9375 167.128662109375 12606.0068359375 169.40220642089844 29386.201171875 169.7550506591797 35083.34765625 169.76390075683594 13401.634765625 169.76853942871094 28259.654296875 169.81536865234375 33059.6796875 169.8302459716797 24927.79296875 169.83572387695312 39429.39453125 169.84214782714844 38664.234375 169.8505401611328 22482.462890625 169.8555908203125 39498.83203125 169.86293029785156 33809.41796875 169.86915588378906 42000.71875 169.87608337402344 38744.37109375 169.88272094726562 40313.94140625 169.8896942138672 37532.3984375 169.89598083496094 49041.79296875 169.90264892578125 52696.359375 169.9103240966797 40196.05859375 169.91580200195312 66666.6484375 169.92315673828125 50523.67578125 169.9297332763672 54427.76171875 169.9359893798828 71103.6015625 169.9491729736328 98388.359375 169.95652770996094 71314.03125 169.96389770507812 68693.7421875 169.9694061279297 115672.921875 169.9769744873047 85113.2421875 169.98289489746094 126554.5 169.9901580810547 106423.5390625 169.9966583251953 129566.859375 170.00315856933594 157308.15625 170.01002502441406 156492.0625 170.01687622070312 157608.828125 170.0232391357422 175595.578125 170.04608154296875 26551684.0 170.07078552246094 132515.375 170.0768585205078 183142.359375 170.0836181640625 159958.921875 170.0903778076172 140537.140625 170.09725952148438 121596.4296875 170.1034698486328 139310.375 170.11087036132812 95317.046875 170.11685180664062 114841.3671875 170.1250457763672 66323.3359375 170.1301727294922 102455.0546875 170.13735961914062 74187.3984375 170.14500427246094 53938.33984375 170.15032958984375 81483.921875 170.15750122070312 63763.52734375 170.1642303466797 56317.546875 170.1708221435547 57155.59375 170.1776885986328 50071.4453125 170.1841278076172 56035.015625 170.1912841796875 44092.62890625 170.19747924804688 49164.8046875 170.20462036132812 39317.8203125 170.2109832763672 44588.13671875 170.2179718017578 38004.8125 170.2245635986328 36823.76953125 170.23123168945312 34957.39453125 170.23867797851562 28727.060546875 170.24429321289062 44771.01171875 170.25865173339844 26533.376953125 170.2646026611328 32744.470703125 170.27853393554688 29113.27734375 170.28469848632812 30364.900390625 170.29885864257812 21420.095703125 170.30484008789062 30805.337890625 171.88262939453125 12035.72265625 171.88697814941406 10918.544921875 173.65914916992188 16775.669921875 188.0053253173828 29775.20703125 188.01211547851562 22635.44140625 188.02032470703125 25732.5 188.02755737304688 26384.046875 188.05642700195312 5135375.5 188.0906524658203 28875.65234375 188.0978240966797 23601.576171875 188.1061248779297 24795.12109375 188.1132354736328 18598.11328125 189.05902099609375 33168.9609375 192.41778564453125 23882.064453125 196.57443237304688 26784.59765625 196.59873962402344 23228.8671875 196.61752319335938 24821.876953125 196.6382598876953 29001.1875 196.6971435546875 37565.578125 196.71420288085938 13267.150390625 196.7365264892578 18272.056640625 196.75794982910156 25603.40234375 196.82962036132812 18235.513671875 196.90792846679688 23129.171875 198.9906768798828 25493.89453125 199.8014678955078 30121.1875 END IONS BEGIN IONS TITLE=CCMSLIB00006676722 PEPMASS=377.120087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676722 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676722 SCANS=219 92.8132095336914 4185.36181640625 93.1865463256836 3468.764892578125 94.22659301757812 5368.2119140625 94.2424545288086 7538.89990234375 94.25434112548828 16082.4873046875 94.26184844970703 7057.86083984375 94.26972961425781 7444.71875 94.28114318847656 8632.732421875 94.28736114501953 9575.677734375 94.29338073730469 6173.05712890625 94.29953002929688 6384.81982421875 94.30680847167969 6059.62548828125 94.31412506103516 5910.64453125 94.32310485839844 4835.8828125 94.34028625488281 10468.482421875 94.34868621826172 7880.42724609375 94.36658477783203 7438.22216796875 94.37528228759766 4669.1376953125 94.38023376464844 3955.34423828125 97.1502685546875 4892.2421875 100.58670043945312 3876.460693359375 108.36866760253906 3939.96484375 128.03536987304688 59151.04296875 131.5926971435547 4862.751953125 131.6053924560547 4697.3671875 131.63433837890625 7554.380859375 131.6466064453125 9912.3984375 131.66749572753906 5022.818359375 131.6780548095703 8722.5 131.73199462890625 6437.1650390625 131.7543487548828 4372.9052734375 131.77613830566406 9039.74609375 131.78952026367188 3673.974853515625 131.79486083984375 3343.20849609375 131.81881713867188 4665.7861328125 132.02381896972656 3985.801025390625 135.30792236328125 4508.228515625 138.12290954589844 5755.94921875 144.06838989257812 7067.1259765625 152.94479370117188 3554.443359375 163.70751953125 3617.49462890625 170.0458221435547 79892.0703125 188.0561981201172 1290855.125 188.07313537597656 9950.3603515625 188.08270263671875 7543.8232421875 188.0894012451172 5995.67138671875 188.0985870361328 7850.375 188.10589599609375 6143.951171875 188.1126251220703 4434.4501953125 191.37583923339844 4178.54052734375 192.43006896972656 7529.6015625 196.6132354736328 5618.88037109375 196.6403350830078 9289.2490234375 196.65733337402344 5681.193359375 196.67886352539062 8442.314453125 196.6959686279297 11797.1298828125 196.75804138183594 6826.58740234375 196.79660034179688 11568.765625 196.839599609375 7510.0771484375 196.8769989013672 8109.45703125 198.99464416503906 6184.4091796875 199.80056762695312 10033.3798828125 206.33660888671875 7308.611328125 219.7239227294922 3876.892578125 249.1435546875 4599.40283203125 250.07125854492188 4501.89697265625 261.1431579589844 7979.357421875 271.35693359375 10613.9677734375 280.53448486328125 3650.23974609375 281.15106201171875 4716.79150390625 281.1745300292969 4664.4638671875 283.86456298828125 12107.27734375 325.261474609375 4567.888671875 327.9228820800781 3872.04345703125 341.0203857421875 27387.916015625 341.0791320800781 13067.74609375 354.4234619140625 10266.08984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676723 PEPMASS=399.102356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676723 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676723 SCANS=228 99.08248901367188 3479.977783203125 99.7700424194336 3990.982421875 119.9398193359375 4367.61328125 128.03546142578125 115941.8671875 130.5474395751953 3347.831787109375 131.61077880859375 6398.21728515625 131.62139892578125 8522.42578125 131.64260864257812 4730.498046875 131.64837646484375 5983.58935546875 131.6585693359375 6576.203125 131.67784118652344 5109.68310546875 131.68753051757812 6543.25439453125 131.70269775390625 7364.02880859375 131.75811767578125 6238.0703125 131.79974365234375 3784.779296875 144.06686401367188 11831.541015625 150.01736450195312 5538.3173828125 167.1253204345703 5676.7421875 168.65634155273438 3382.402587890625 170.0458526611328 97247.7265625 188.0562286376953 939020.9375 191.07269287109375 7487.42041015625 191.09600830078125 14512.412109375 191.10888671875 16149.1455078125 191.12191772460938 16002.4130859375 192.43014526367188 5343.09326171875 196.5983123779297 12228.2578125 196.61788940429688 8225.783203125 196.64788818359375 7202.32177734375 196.67593383789062 7939.07568359375 196.70703125 6484.61181640625 196.7233428955078 4073.205078125 196.75436401367188 8159.99755859375 196.7680206298828 7649.02587890625 196.83433532714844 4492.72265625 196.8514862060547 8051.265625 196.92218017578125 6534.794921875 198.9960479736328 6200.8564453125 199.80116271972656 8272.638671875 204.59939575195312 4149.59765625 210.03829956054688 148638.875 259.09857177734375 4089.67626953125 261.134521484375 8121.7958984375 270.0599670410156 18248.7109375 271.34912109375 6606.712890625 279.06103515625 4104.86328125 283.8619384765625 13591.55078125 325.138671875 4536.87646484375 325.28094482421875 5593.451171875 341.0189208984375 27589.1328125 341.0757751464844 12595.365234375 354.4153137207031 9827.0263671875 377.1421203613281 3825.608154296875 381.0938415527344 25629.32421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676724 PEPMASS=188.056442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676724 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676724 SCANS=218 55.061092376708984 69810.2890625 55.06538391113281 115424.609375 55.068904876708984 175046.109375 55.07242202758789 222750.65625 55.07748031616211 261618.59375 55.083518981933594 304569.34375 55.08926773071289 217796.0 55.09170913696289 270276.28125 55.09470748901367 93294.1015625 55.097042083740234 130511.515625 55.1006965637207 72512.6484375 55.10397720336914 272069.4375 55.10666275024414 158566.1875 55.108577728271484 200874.59375 55.11159133911133 94602.359375 55.11600875854492 182897.765625 55.12040710449219 126225.296875 55.12483215332031 87077.3203125 55.13090515136719 130665.2265625 55.13484191894531 67141.9140625 55.13716125488281 82173.09375 55.13917541503906 90757.6640625 55.14255142211914 155854.390625 55.14694595336914 104101.625 55.151363372802734 123647.21875 55.154178619384766 152271.5 55.1611328125 58167.84375 55.16294860839844 60586.6484375 55.16640090942383 115051.078125 55.17537307739258 59837.3984375 55.17805099487305 88881.0078125 55.18996810913086 84276.2890625 59.01414108276367 356227.78125 62.183712005615234 37902.18359375 63.45029067993164 41689.65625 67.83817291259766 49307.875 70.7207260131836 56233.2734375 70.72671508789062 79693.375 70.7311782836914 109254.8984375 70.73793029785156 97817.9765625 70.74409484863281 100405.6171875 70.74844360351562 186664.484375 70.7562026977539 129248.484375 70.7603988647461 144028.28125 70.76885986328125 83264.453125 70.77349090576172 91856.765625 70.77799224853516 215344.375 70.78469848632812 111276.4609375 70.79508209228516 116720.09375 70.80059814453125 87233.8046875 70.80413055419922 64215.75 70.80815887451172 83282.6484375 70.81616973876953 94683.71875 70.82527160644531 49708.0703125 70.8294906616211 82962.390625 70.83330535888672 83097.5546875 70.84724426269531 51349.21484375 70.85020446777344 42370.49609375 70.8532485961914 43765.953125 73.40788269042969 40682.1875 74.15889739990234 43831.75390625 82.38713073730469 50347.81640625 83.10136413574219 40895.625 83.8520736694336 42318.46484375 85.16407012939453 38793.25 85.26152801513672 133284.1875 85.27593994140625 64837.5703125 90.09244537353516 48039.15234375 94.18610382080078 120450.4375 94.19135284423828 162214.609375 94.20598602294922 89008.765625 94.2179183959961 86398.5703125 94.22415924072266 104569.6640625 94.23043060302734 141792.09375 94.24066925048828 51333.84765625 94.2593765258789 65794.9453125 94.27175903320312 65537.203125 94.28734588623047 86053.8828125 94.30432891845703 65886.4140625 94.31389617919922 58188.38671875 100.07760620117188 72432.4921875 102.05630493164062 1213839.75 104.62230682373047 43730.2890625 104.62435913085938 44169.234375 105.44027709960938 47777.35546875 114.76058959960938 59571.4453125 116.57624816894531 46770.44140625 126.05648803710938 225939.234375 127.95465087890625 118696.0390625 127.97705841064453 98101.6640625 127.98112487792969 139459.359375 127.98567199707031 128603.59375 127.9898910522461 165879.84375 127.99884033203125 163655.6875 128.0032196044922 204299.421875 128.0074462890625 251958.640625 128.01171875 270825.9375 128.01678466796875 199760.234375 128.02035522460938 296198.28125 128.03558349609375 42076860.0 128.05162048339844 206476.140625 128.0554656982422 317157.125 128.0601043701172 256778.078125 128.06443786621094 202861.765625 128.06871032714844 208960.5 128.0730438232422 215525.609375 128.0777130126953 136448.25 128.081787109375 159513.671875 128.08648681640625 117044.34375 128.090576171875 131496.125 131.53526306152344 52774.21875 131.5480194091797 112247.8828125 131.56936645507812 76199.640625 131.59024047851562 77711.5546875 131.59976196289062 87226.1484375 131.6103973388672 67334.1640625 131.63331604003906 57625.578125 131.64515686035156 66012.140625 131.66091918945312 83721.9375 131.70516967773438 53548.453125 131.77468872070312 47371.09375 137.64337158203125 50600.65234375 144.06675720214844 5010152.5 146.04620361328125 529960.25 169.81039428710938 47085.37890625 169.8152618408203 60369.94140625 169.8629913330078 63648.11328125 169.86911010742188 95047.0859375 169.88328552246094 68884.3984375 169.88894653320312 116818.8203125 169.90960693359375 97934.046875 169.9160919189453 109863.8984375 169.9298858642578 104452.734375 169.93612670898438 130909.015625 169.94351196289062 120431.296875 169.9492645263672 187983.0625 169.9566650390625 132922.421875 169.96401977539062 137803.34375 169.96937561035156 239858.125 169.97738647460938 156212.484375 169.98291015625 254523.0625 169.98995971679688 227162.875 169.99673461914062 254734.921875 170.00338745117188 296530.9375 170.00973510742188 365897.8125 170.01712036132812 291401.65625 170.02276611328125 316660.5 170.04603576660156 55680992.0 170.07115173339844 267338.28125 170.07666015625 403444.25 170.08377075195312 338744.28125 170.09060668945312 258818.609375 170.09677124023438 294124.3125 170.10360717773438 264580.0625 170.11097717285156 179285.28125 170.1168975830078 212894.21875 170.12411499023438 161991.328125 170.13063049316406 164848.5625 170.13706970214844 169700.3125 170.1443634033203 121404.0078125 170.1505889892578 136115.515625 170.15733337402344 129354.2109375 170.16448974609375 101208.5 170.1705322265625 124953.34375 170.1782989501953 79247.96875 170.18399047851562 112281.8984375 170.19137573242188 78104.8046875 170.1974334716797 98937.2265625 170.21151733398438 66342.671875 170.21743774414062 94913.65625 170.29298400878906 53541.28125 170.2978973388672 73006.8359375 173.6665802001953 56705.015625 187.08474731445312 45187.40625 191.1094207763672 46381.9375 191.1189422607422 46495.51953125 192.4291229248047 91332.3515625 196.4857940673828 92723.125 196.50656127929688 72395.8515625 196.54574584960938 80761.953125 196.566162109375 144545.375 196.58340454101562 71997.2890625 196.62425231933594 71026.5234375 196.64529418945312 61049.48046875 196.6627960205078 80577.0234375 196.71018981933594 68074.1015625 196.74497985839844 89543.90625 196.78598022460938 59376.0546875 199.46241760253906 40338.3828125 199.7982177734375 143160.796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676725 PEPMASS=377.120178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676725 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676725 SCANS=216 90.97816467285156 4865.2978515625 94.17668151855469 8644.314453125 94.18395233154297 10093.6796875 94.19182586669922 9372.4814453125 94.20790100097656 7277.0712890625 94.21891021728516 7580.6875 94.22473907470703 8474.2099609375 94.23088073730469 7909.349609375 94.2385482788086 9960.349609375 94.24866485595703 5653.8115234375 94.26478576660156 7492.78369140625 94.26824951171875 6054.11572265625 94.28753662109375 4458.33203125 94.29631805419922 7248.75537109375 94.29978942871094 4254.62890625 94.30411529541016 3481.478515625 94.32213592529297 7765.91259765625 94.34928894042969 6514.01171875 94.37689971923828 4518.5205078125 108.30172729492188 4258.75390625 128.03555297851562 47475.49609375 131.54498291015625 8133.90673828125 131.57156372070312 6495.48095703125 131.5904541015625 9216.146484375 131.62156677246094 7242.85498046875 131.64068603515625 7658.89208984375 131.7056121826172 5794.560546875 131.7344207763672 3500.10986328125 143.5991668701172 4324.92919921875 167.12271118164062 5499.1279296875 170.0458221435547 44413.85546875 188.05624389648438 952471.875 192.4318084716797 7643.70654296875 196.494873046875 5809.33837890625 196.5133514404297 4972.5302734375 196.54502868652344 8331.833984375 196.5735321044922 7978.43359375 196.6041259765625 7344.98193359375 196.62246704101562 8573.44140625 196.6457977294922 7815.9755859375 196.65623474121094 5917.1044921875 196.67259216308594 8011.2470703125 196.74986267089844 8025.4228515625 196.76966857910156 6378.47509765625 196.83590698242188 4975.427734375 198.9877166748047 4963.900390625 199.42047119140625 3929.358154296875 199.79701232910156 9367.8671875 200.9283905029297 3995.67431640625 206.3247833251953 6181.1689453125 237.45574951171875 4445.466796875 240.66757202148438 3749.793701171875 261.13031005859375 5328.35009765625 271.35638427734375 12120.595703125 279.5301208496094 4335.79296875 280.0816345214844 5253.6142578125 280.5446472167969 4121.26513671875 283.8625183105469 15873.833984375 293.1467590332031 4795.78173828125 324.7206726074219 4143.0283203125 324.7939147949219 5114.8876953125 324.8158264160156 4123.81689453125 324.9259948730469 6085.05712890625 325.1291809082031 5589.9091796875 325.2970886230469 6722.423828125 341.0782775878906 20691.388671875 354.4263610839844 12670.001953125 367.46240234375 4905.8740234375 377.734619140625 4596.94189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676726 PEPMASS=399.102264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676726 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676726 SCANS=230 101.0472412109375 3680.90380859375 105.8551025390625 3822.37158203125 111.69941711425781 3527.806640625 123.33240509033203 3400.97509765625 125.18989562988281 4116.681640625 128.03549194335938 85742.3828125 131.27073669433594 4959.70654296875 131.57801818847656 9625.513671875 131.58514404296875 9001.3984375 131.64344787597656 5084.015625 131.6507110595703 4522.28955078125 131.67047119140625 6319.6064453125 131.68959045410156 4983.00537109375 131.70018005371094 4542.12939453125 131.70556640625 4360.3740234375 137.13548278808594 3305.90380859375 144.06716918945312 15830.705078125 157.4673309326172 4981.70947265625 159.39801025390625 4122.4296875 170.04595947265625 92227.328125 188.05630493164062 813594.0625 189.70083618164062 4475.9345703125 192.36151123046875 7430.654296875 196.519287109375 7387.8671875 196.54689025878906 14000.9833984375 196.5755615234375 5630.54541015625 196.62794494628906 12768.1005859375 196.65533447265625 5423.8564453125 196.69989013671875 10182.115234375 196.7188262939453 7587.13720703125 196.73745727539062 6503.32666015625 196.78042602539062 6312.46533203125 196.802001953125 5992.029296875 196.8179168701172 4147.63427734375 198.99119567871094 6566.80859375 199.79769897460938 8314.2109375 202.65087890625 4144.69921875 210.03822326660156 117206.359375 214.32923889160156 5120.85693359375 237.4169921875 4274.720703125 261.13702392578125 7172.166015625 270.0596923828125 12269.9619140625 271.261474609375 9953.966796875 279.3853454589844 3703.148193359375 280.3857421875 4182.7255859375 281.7676086425781 4204.02685546875 283.864013671875 13218.5322265625 324.8587646484375 6366.96728515625 325.0370788574219 6252.6337890625 325.1531677246094 5871.34912109375 341.01971435546875 9384.7529296875 341.06109619140625 23074.099609375 341.1187438964844 5099.97314453125 341.164794921875 7620.091796875 341.638427734375 3941.78955078125 354.29998779296875 11864.8525390625 381.0971984863281 16344.1591796875 384.65740966796875 4702.5126953125 389.88592529296875 5001.33251953125 393.28271484375 3857.37744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676727 PEPMASS=188.056381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676727 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676727 SCANS=209 54.80958557128906 14450.6826171875 55.08713912963867 24554.685546875 55.08976364135742 29178.544921875 55.09211730957031 21517.158203125 55.09584426879883 19302.87109375 55.0992317199707 55936.8125 55.101558685302734 87180.7421875 55.108943939208984 34612.6953125 55.112239837646484 81099.5859375 55.117225646972656 49947.76953125 55.12135314941406 88890.859375 55.123538970947266 26530.494140625 55.12853240966797 85922.125 55.131202697753906 68696.9375 55.134422302246094 19313.4296875 55.13640213012695 13379.4140625 55.13877487182617 29430.685546875 55.14189147949219 46569.6875 55.14442825317383 84844.7265625 55.14922332763672 51353.40234375 55.152259826660156 18002.333984375 55.155635833740234 52609.9921875 55.16165542602539 31189.919921875 55.16645812988281 25031.978515625 55.16926956176758 33327.5859375 55.17798614501953 19754.966796875 55.18182373046875 39996.10546875 55.18971252441406 24215.1015625 55.1942024230957 38565.77734375 55.20598602294922 34890.2421875 55.21784973144531 15400.7578125 55.2302360534668 12212.47265625 55.27299118041992 13259.943359375 56.23204040527344 13884.0400390625 59.014190673828125 176417.15625 66.66694641113281 14048.3916015625 70.76903533935547 37301.62890625 70.77178192138672 27048.716796875 70.78767395019531 58593.92578125 70.79769134521484 53643.53515625 70.80448913574219 30390.578125 70.8082275390625 40304.48046875 70.81566619873047 21764.4921875 70.82650756835938 40682.96875 70.83134460449219 49612.2265625 70.8371353149414 18335.408203125 70.84212493896484 28206.904296875 70.84930419921875 24470.6953125 70.8547592163086 13879.650390625 70.85888671875 24460.77734375 70.8627700805664 23329.267578125 70.86714172363281 26215.181640625 70.87599182128906 18799.94921875 70.88018798828125 22976.97265625 70.8851547241211 23275.37890625 70.89762878417969 19159.46484375 70.91504669189453 19173.20703125 81.62886810302734 13871.1455078125 81.76787567138672 14042.8330078125 84.04536437988281 22727.46875 85.24213409423828 12333.8046875 85.24995422363281 44194.73046875 85.27716827392578 18109.87109375 85.7131576538086 15492.6240234375 94.21332550048828 23901.77734375 94.22008514404297 14887.357421875 94.23943328857422 45956.62109375 94.24629211425781 36882.984375 94.25624084472656 30616.5859375 94.26326751708984 25847.439453125 94.28475952148438 21668.041015625 94.29467010498047 39445.29296875 94.30500793457031 20725.537109375 94.31167602539062 24378.072265625 94.32008361816406 23867.623046875 94.32513427734375 19886.921875 94.34647369384766 23462.37890625 94.35285949707031 14958.9560546875 94.36662292480469 17608.283203125 94.37310028076172 15116.6513671875 99.19880676269531 13683.0576171875 100.04100799560547 25488.212890625 100.07701873779297 35211.109375 102.05631256103516 672399.0625 106.01021575927734 14396.39453125 126.05648803710938 126736.171875 127.90785217285156 16438.07421875 127.91091918945312 34172.1875 127.9248046875 19802.8828125 127.92854309082031 37761.92578125 127.93341827392578 21182.533203125 127.9373779296875 32336.298828125 127.9593505859375 45284.64453125 127.96368408203125 43634.015625 127.96815490722656 47464.19921875 127.97233581542969 63758.1796875 127.97704315185547 48066.3125 127.98117065429688 63088.65234375 127.9854736328125 71780.9375 127.9902114868164 60822.2265625 127.99422454833984 85680.546875 127.9989242553711 77930.1875 128.0030059814453 107673.5390625 128.00762939453125 97849.875 128.0116729736328 136935.140625 128.01669311523438 99393.578125 128.0203094482422 123942.828125 128.03555297851562 19266966.0 128.05166625976562 95897.8203125 128.055419921875 158315.25 128.06044006347656 92185.515625 128.06414794921875 129006.5 128.069091796875 77765.3359375 128.07298278808594 97153.71875 128.0775909423828 75416.46875 128.0819091796875 73005.46875 128.08633422851562 65070.89453125 128.0906982421875 65363.921875 128.09495544433594 62235.0546875 128.0997772216797 39562.31640625 128.10362243652344 54718.38671875 128.16119384765625 19689.107421875 128.16510009765625 28388.697265625 131.60630798339844 14439.3125 131.6213836669922 20356.123046875 131.6390838623047 28452.435546875 131.65249633789062 15531.0986328125 131.65870666503906 18028.8203125 131.67140197753906 18498.771484375 131.6830291748047 40002.75 131.69622802734375 16507.408203125 131.70738220214844 28995.90234375 131.7336883544922 23837.62890625 131.7542724609375 16539.234375 131.7884979248047 16512.01953125 131.83172607421875 16227.634765625 138.14450073242188 14816.2158203125 138.56253051757812 12960.0302734375 144.06674194335938 2369123.5 146.04603576660156 241497.296875 159.99205017089844 14431.2275390625 169.78265380859375 26268.16796875 169.78857421875 21854.2109375 169.8162841796875 19890.072265625 169.82217407226562 35151.70703125 169.8361358642578 23329.83203125 169.84234619140625 31189.11328125 169.84976196289062 27281.326171875 169.8556671142578 37099.5859375 169.88218688964844 53950.546875 169.89569091796875 47481.17578125 169.90264892578125 46582.9296875 169.90957641601562 43172.25 169.91632080078125 44766.91796875 169.9229736328125 46593.015625 169.92938232421875 57312.59765625 169.93678283691406 46549.61328125 169.94305419921875 61094.84765625 169.94932556152344 81688.796875 169.95721435546875 55641.53515625 169.96287536621094 81601.171875 169.96974182128906 79509.140625 169.97677612304688 80574.609375 169.98287963867188 110941.046875 169.9907989501953 85902.3359375 169.99624633789062 141242.109375 170.00389099121094 111183.3984375 170.00961303710938 170989.78125 170.0174102783203 121648.8046875 170.02279663085938 144640.609375 170.04598999023438 24073974.0 170.07139587402344 117824.671875 170.07652282714844 195040.640625 170.0844268798828 115828.0625 170.08999633789062 148082.296875 170.09727478027344 106316.0859375 170.10369873046875 106592.421875 170.1104278564453 99151.5859375 170.1172332763672 82824.703125 170.12387084960938 79883.9765625 170.1308135986328 73359.2578125 170.13693237304688 81880.1015625 170.1444549560547 51435.23046875 170.15077209472656 55733.16796875 170.1572265625 61107.5546875 170.16433715820312 47606.45703125 170.17086791992188 48801.6796875 170.17750549316406 50382.6484375 170.184326171875 42136.2734375 170.1907958984375 44840.85546875 170.1990966796875 31643.796875 170.20388793945312 50086.26953125 170.21824645996094 29745.427734375 170.22427368164062 40696.26171875 170.24481201171875 28217.845703125 170.25119018554688 31867.025390625 170.27777099609375 34570.015625 170.29104614257812 32582.380859375 173.69346618652344 17638.697265625 188.0563507080078 535872.0625 192.457763671875 32264.265625 196.58010864257812 13316.939453125 196.59414672851562 22053.6875 196.61148071289062 36930.81640625 196.66583251953125 15119.5556640625 196.6916046142578 36016.69140625 196.71322631835938 27772.658203125 196.75570678710938 21081.076171875 196.77557373046875 16980.634765625 196.80563354492188 30861.091796875 196.8847198486328 31931.697265625 198.99203491210938 23298.728515625 199.7943878173828 33974.0703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676728 PEPMASS=377.120117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676728 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676728 SCANS=211 90.56096649169922 3903.427490234375 90.85029602050781 4139.71630859375 94.22272491455078 4114.97119140625 94.25088500976562 5769.95263671875 94.28189086914062 15546.5927734375 94.29283905029297 4916.20849609375 94.29856872558594 7971.0810546875 94.30504608154297 11818.0419921875 94.31278228759766 7350.04638671875 94.32441711425781 8804.9453125 94.33517456054688 8020.21533203125 94.3508529663086 5420.68701171875 94.3609619140625 6670.802734375 94.36832427978516 4114.4580078125 94.38256072998047 5041.3154296875 94.39510345458984 5536.67236328125 96.935302734375 4129.3671875 107.03937530517578 3747.25927734375 128.03555297851562 83405.515625 131.31153869628906 5134.1220703125 131.65785217285156 5387.41943359375 131.67233276367188 8174.7021484375 131.68759155273438 3582.758544921875 131.70062255859375 7982.54541015625 131.7141876220703 9548.525390625 131.74217224121094 9460.85546875 131.7586669921875 6629.21875 131.8018798828125 6065.95947265625 131.84800720214844 4467.75341796875 144.06752014160156 10003.6484375 157.32566833496094 4335.51416015625 170.04603576660156 84718.03125 179.53936767578125 3900.159912109375 188.0133056640625 11874.31640625 188.02879333496094 10792.3623046875 188.05628967285156 1674539.625 188.08290100097656 6924.16259765625 188.09030151367188 8919.916015625 188.09815979003906 8625.73828125 188.10562133789062 7147.6591796875 188.11410522460938 8072.931640625 188.12127685546875 5903.66455078125 192.41868591308594 6565.1640625 196.64976501464844 4987.8056640625 196.6732635498047 7661.5400390625 196.72779846191406 7669.16357421875 196.7563018798828 10026.7216796875 196.80471801757812 8150.4189453125 196.84120178222656 8769.1103515625 196.89199829101562 5397.44921875 196.99749755859375 5413.75048828125 199.795166015625 10524.7021484375 206.3327178955078 5809.44287109375 210.3763885498047 4513.08154296875 237.92042541503906 4076.469970703125 261.13885498046875 5615.35107421875 271.3432312011719 10825.5908203125 273.612060546875 5251.646484375 278.92242431640625 4208.490234375 280.85345458984375 5162.685546875 281.1119079589844 7576.5 282.02734375 3772.413330078125 283.5728759765625 4598.97705078125 283.86297607421875 11654.685546875 288.78997802734375 4515.05517578125 293.3734130859375 4267.1650390625 319.29901123046875 4181.71484375 325.29345703125 6741.45263671875 340.99603271484375 28222.154296875 341.0849914550781 11490.98046875 354.4071350097656 12746.3173828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676729 PEPMASS=399.102661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acety_glutamic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acety_glutamic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=70914.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676729 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676729 SCANS=207 95.72415924072266 4809.4833984375 128.0354766845703 103980.9375 131.32327270507812 6001.55078125 131.6245880126953 9474.9453125 131.63519287109375 7215.8701171875 131.64404296875 6162.49267578125 131.65426635742188 6431.0908203125 131.67724609375 5546.33642578125 131.69012451171875 7551.41650390625 131.71011352539062 7120.25146484375 138.12371826171875 6578.20947265625 138.99024963378906 3830.941650390625 144.06654357910156 13697.8466796875 151.33798217773438 4086.802734375 167.130615234375 5712.66162109375 170.0459747314453 100974.21875 188.05621337890625 902089.875 192.43663024902344 7869.84521484375 196.618896484375 7151.30517578125 196.6525115966797 6534.17724609375 196.67364501953125 5349.87451171875 196.69757080078125 10565.048828125 196.75772094726562 8090.01318359375 196.7825164794922 5793.0009765625 196.8120880126953 9622.748046875 196.84521484375 6128.65380859375 196.87155151367188 5670.66162109375 196.97012329101562 5701.6962890625 198.99192810058594 7119.25537109375 199.7925262451172 7746.49658203125 201.5022735595703 4267.2763671875 209.81187438964844 4900.99853515625 210.03814697265625 125006.0625 252.4785919189453 4298.7412109375 258.53997802734375 4082.99658203125 261.1407165527344 7361.4765625 270.0603942871094 11257.009765625 271.3668212890625 12486.658203125 277.3521728515625 3925.523681640625 280.8800964355469 4598.8671875 281.1494445800781 4265.5029296875 281.19842529296875 5992.70947265625 283.8648681640625 11015.61328125 311.2458190917969 4141.2421875 325.13787841796875 6026.19384765625 325.3343505859375 3999.1572265625 326.8827819824219 3810.490478515625 340.9932556152344 24370.154296875 341.03515625 5521.74267578125 354.43902587890625 13401.2978515625 381.0957946777344 17398.177734375 384.666015625 4508.10009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676730 PEPMASS=170.081253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_butyryl_DL_homoserine_lactone_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_butyryl_DL_homoserine_lactone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCC(=O)NC1CCOC1=O INCHI=InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=VFFNZZXXTGXBOG-UHFFFAOYSA-N PUBMED=443433.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676730 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676730 SCANS=182 51.69269561767578 3334.365966796875 52.37221908569336 4543.99365234375 52.38001251220703 3871.357177734375 52.38287353515625 10015.09765625 52.386009216308594 15317.791015625 52.38831329345703 12210.955078125 52.390625 9858.3994140625 52.393402099609375 24284.068359375 52.396995544433594 30373.513671875 52.399288177490234 21293.25 52.40178298950195 11879.2001953125 52.40389633178711 30184.689453125 52.407798767089844 29223.123046875 52.41267776489258 10999.46484375 52.41566848754883 29024.611328125 52.41870880126953 31130.58984375 52.42138671875 23339.58984375 52.42515563964844 27909.533203125 52.427921295166016 19847.529296875 52.43073272705078 19967.703125 52.43231201171875 14369.4130859375 52.43408203125 10667.04296875 52.43611526489258 6178.46875 52.438995361328125 18536.548828125 52.4432487487793 15767.6005859375 52.446720123291016 17364.955078125 52.45042037963867 23661.25 52.45443344116211 20414.8359375 52.45840835571289 9798.357421875 52.46182632446289 22313.484375 52.465389251708984 14521.2177734375 52.47020721435547 10974.2158203125 52.473182678222656 20876.083984375 52.475887298583984 10517.5107421875 52.48118209838867 12289.5693359375 52.48423385620117 15693.083984375 52.48693084716797 9660.587890625 52.49221420288086 9936.1328125 52.49534606933594 14850.453125 52.49785232543945 6630.658203125 52.503116607666016 5791.58203125 52.50640869140625 8821.7109375 52.509193420410156 4666.3623046875 52.514652252197266 5285.77880859375 52.51752471923828 5695.68310546875 52.528411865234375 5240.3173828125 61.672481536865234 3565.44140625 63.3532600402832 4801.7744140625 67.28287506103516 6075.2314453125 67.2866439819336 5023.81884765625 67.29013061523438 6199.728515625 67.29828643798828 13526.5390625 67.30231475830078 11268.19140625 67.30560302734375 15103.234375 67.30867767333984 14402.9921875 67.31336975097656 16208.6552734375 67.31883239746094 13139.9150390625 67.32299041748047 13480.447265625 67.32837677001953 14936.0234375 67.33192443847656 17816.798828125 67.33687591552734 16453.951171875 67.34414672851562 7796.66845703125 67.34899139404297 10230.3154296875 67.35238647460938 7165.86279296875 67.35698699951172 10610.4599609375 67.36315155029297 12442.109375 67.36909484863281 9549.71875 67.37344360351562 8938.71484375 67.37852478027344 12176.708984375 67.385498046875 6442.3115234375 67.39254760742188 12105.5087890625 67.40199279785156 7971.642578125 67.40857696533203 9339.111328125 67.4180908203125 5570.96923828125 67.43485260009766 4768.357421875 67.44027709960938 3942.186767578125 67.4464340209961 3739.96728515625 67.45063781738281 3777.42333984375 67.46550750732422 3882.112548828125 70.9657974243164 7598.46630859375 77.5402603149414 3772.034423828125 77.56623840332031 4245.84619140625 78.91996002197266 3860.26220703125 80.04227447509766 4006.89794921875 81.37782287597656 4266.2333984375 84.04573822021484 12805.8974609375 85.47357940673828 15297.859375 87.73668670654297 3756.98046875 88.76818084716797 3711.56689453125 88.87733459472656 5542.96337890625 89.58181762695312 3546.539306640625 89.58780670166016 7584.50830078125 89.59557342529297 9866.875 89.60523986816406 14738.69140625 89.61282348632812 13935.9306640625 89.62045288085938 12115.328125 89.62960052490234 11478.4052734375 89.63719177246094 9606.111328125 89.64180755615234 11108.6474609375 89.64766693115234 6211.84716796875 89.65576934814453 6326.59521484375 89.6653823852539 11323.142578125 89.67278289794922 6064.8232421875 89.68002319335938 8610.8037109375 89.68583679199219 6140.67333984375 89.6920166015625 13696.9228515625 89.70938873291016 7812.47119140625 89.71698760986328 7342.00830078125 89.72797393798828 5580.47509765625 89.7339096069336 7643.2724609375 89.74221801757812 7657.7705078125 89.75922393798828 5356.5703125 89.7676010131836 5567.26513671875 89.78231811523438 5872.3095703125 108.33863067626953 3980.536865234375 120.50924682617188 3633.552734375 125.12080383300781 4520.93115234375 125.14940643310547 9524.7294921875 125.1631088256836 10612.2783203125 125.18269348144531 7640.5 125.1917495727539 7293.52099609375 125.2230453491211 5889.56103515625 125.2378921508789 10884.609375 125.28067016601562 7832.28759765625 125.32627868652344 5285.6318359375 137.3477020263672 4027.599853515625 163.6710662841797 4419.99072265625 184.978515625 3924.25146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676731 PEPMASS=170.08194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_butyryl_DL_homoserine_lactone_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_butyryl_DL_homoserine_lactone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCC(=O)NC1CCOC1=O INCHI=InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=VFFNZZXXTGXBOG-UHFFFAOYSA-N PUBMED=443433.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676731 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676731 SCANS=93 52.0468864440918 5760.162109375 52.42788314819336 6843.61279296875 52.430519104003906 11703.0654296875 52.432861328125 14704.357421875 52.436012268066406 7863.81884765625 52.43910598754883 16422.095703125 52.44158172607422 32893.984375 52.44366455078125 29189.26171875 52.44791793823242 17522.15625 52.45356750488281 35883.44140625 52.458251953125 28208.01953125 52.462703704833984 18639.63671875 52.46528244018555 22977.810546875 52.46700668334961 25502.052734375 52.471004486083984 19343.7265625 52.47378158569336 13166.529296875 52.47655487060547 32484.849609375 52.47971725463867 28244.47265625 52.48546600341797 15398.14453125 52.48690414428711 15504.6982421875 52.49325180053711 26714.99609375 52.49666213989258 16839.3359375 52.498878479003906 9983.21484375 52.501869201660156 8307.1650390625 52.50436019897461 26606.859375 52.50741958618164 8971.421875 52.51315689086914 7039.97607421875 52.51565933227539 20115.607421875 52.51774215698242 13463.349609375 52.522552490234375 6021.7734375 52.527042388916016 13905.3125 52.52880096435547 14768.5537109375 52.53581237792969 5958.25146484375 52.5380973815918 11631.83203125 52.54008865356445 11348.734375 52.544212341308594 6329.75 52.54683303833008 5602.529296875 52.55091094970703 11003.2392578125 52.552955627441406 6568.2109375 52.56209945678711 6976.6630859375 52.5646858215332 4290.09033203125 52.566802978515625 2949.2451171875 52.569244384765625 4210.24658203125 52.573448181152344 5577.82861328125 52.57552719116211 4084.598876953125 52.57722854614258 3454.235107421875 52.59645462036133 4996.89208984375 53.04649353027344 3305.724365234375 54.56688690185547 3630.79541015625 54.72745132446289 3285.814208984375 59.25421142578125 3166.1123046875 63.30227279663086 3633.8076171875 63.34794998168945 3516.21337890625 63.350223541259766 3471.2705078125 63.3751335144043 3296.570556640625 63.37767028808594 3781.136474609375 63.433624267578125 3665.63134765625 63.86964416503906 4332.63037109375 65.87147521972656 4170.2978515625 67.33513641357422 4091.483154296875 67.3394775390625 8002.0810546875 67.3515625 10758.982421875 67.35565185546875 17180.5703125 67.35936737060547 9499.8818359375 67.37200927734375 22410.828125 67.37657165527344 11156.865234375 67.3798828125 13906.630859375 67.38275146484375 14826.6875 67.38612365722656 13404.951171875 67.39188385009766 10719.029296875 67.39509582519531 7979.44775390625 67.39883422851562 13088.0458984375 67.40372467041016 17247.626953125 67.40961456298828 10388.458984375 67.41627502441406 10228.826171875 67.423828125 8480.240234375 67.42730712890625 12604.0673828125 67.43206024169922 11852.2646484375 67.4362564086914 6414.64453125 67.44039916992188 10062.115234375 67.44410705566406 6833.79833984375 67.44709777832031 12107.0732421875 67.45709991455078 5683.8505859375 67.46283721923828 11245.3076171875 67.47856903076172 10629.1884765625 67.49547576904297 8042.25341796875 70.96563720703125 9316.185546875 71.5079345703125 3780.48486328125 81.37876892089844 3844.150634765625 81.38277435302734 3389.14990234375 81.39436340332031 4216.4140625 83.61383819580078 4244.45947265625 85.47147369384766 4564.6904296875 85.47749328613281 4332.16796875 85.4861831665039 10108.8916015625 85.49850463867188 5117.17431640625 85.52002716064453 4240.505859375 87.66461181640625 4431.5927734375 89.64432525634766 4104.2587890625 89.66519927978516 5271.734375 89.66934967041016 8399.7001953125 89.69353485107422 16355.4619140625 89.70349884033203 8549.71484375 89.71095275878906 8913.498046875 89.72026824951172 7936.54345703125 89.72579956054688 8924.169921875 89.73065948486328 8382.8564453125 89.7420654296875 11631.2705078125 89.74993896484375 3451.9599609375 89.75992584228516 7965.716796875 89.769287109375 9152.69921875 89.78288269042969 8597.958984375 89.79786682128906 5767.80859375 89.80472564697266 7368.81005859375 89.81029510498047 5323.2724609375 89.82152557373047 4417.46728515625 89.84697723388672 6755.86669921875 89.85359954833984 4550.6552734375 89.8724136352539 5218.5029296875 90.70143127441406 4070.1533203125 113.94520568847656 4334.83203125 125.26322937011719 11447.9716796875 125.27157592773438 11077.875 125.29124450683594 6991.283203125 125.29948425292969 4667.2451171875 125.30699920654297 7782.3994140625 125.31495666503906 6565.19580078125 125.32870483398438 5417.4697265625 125.3431396484375 8032.19921875 125.37352752685547 10862.861328125 125.41532135009766 8934.4921875 125.43463897705078 4546.31201171875 125.45823669433594 5094.66064453125 125.46817779541016 3494.914794921875 125.517333984375 4832.9990234375 131.7274169921875 4647.97802734375 134.42730712890625 3780.104736328125 144.2411346435547 4239.4580078125 145.9745330810547 4284.08251953125 147.63099670410156 3522.7451171875 168.63323974609375 4446.29736328125 170.53712463378906 3638.240234375 171.4754638671875 4536.111328125 182.10057067871094 3886.060302734375 187.11314392089844 12063.59765625 187.1329803466797 6032.91748046875 187.1598358154297 8786.3916015625 187.17852783203125 11225.126953125 187.22055053710938 6948.75537109375 187.2407684326172 10542.908203125 187.2747802734375 8775.837890625 187.30255126953125 11979.294921875 187.35903930664062 4211.4443359375 187.37655639648438 9754.7421875 187.4508819580078 6134.9365234375 199.9573516845703 7081.5068359375 200.02610778808594 4358.95947265625 200.87571716308594 10467.39453125 206.63739013671875 4376.14306640625 208.1879119873047 7108.94189453125 225.7086639404297 4267.53466796875 240.21714782714844 3909.209716796875 263.48785400390625 7252.68994140625 271.5396728515625 8557.8466796875 271.5943908691406 5591.6376953125 274.49169921875 4339.5546875 280.3074035644531 4072.540283203125 282.6052551269531 4060.671142578125 283.676513671875 5249.9423828125 283.7637023925781 5635.322265625 283.8634033203125 26799.7109375 285.3029479980469 3601.265625 285.3165588378906 3624.720947265625 309.357177734375 4957.2001953125 309.4064025878906 3884.37744140625 309.44061279296875 4900.59033203125 309.6037292480469 4762.591796875 341.8958740234375 4479.99072265625 341.9439697265625 26475.94921875 341.9776611328125 6342.67333984375 342.05419921875 5087.74658203125 344.15179443359375 9218.4208984375 354.5987854003906 5683.291015625 354.6646423339844 10405.412109375 354.74591064453125 6206.38916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676732 PEPMASS=170.082458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_butyryl_DL_homoserine_lactone_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_butyryl_DL_homoserine_lactone [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCC(=O)NC1CCOC1=O INCHI=InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=VFFNZZXXTGXBOG-UHFFFAOYSA-N PUBMED=443433.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676732 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676732 SCANS=1049 52.03505325317383 5046.68798828125 52.45713424682617 5700.919921875 52.46247863769531 5588.9580078125 52.46531677246094 12351.0478515625 52.4678955078125 14111.826171875 52.470821380615234 6753.39404296875 52.47347640991211 7818.951171875 52.476219177246094 26409.220703125 52.47905731201172 30992.861328125 52.48177719116211 14241.8310546875 52.48748779296875 25881.443359375 52.490882873535156 34414.07421875 52.49311065673828 22725.109375 52.49415969848633 21723.900390625 52.497501373291016 24260.197265625 52.50067138671875 27587.845703125 52.50434494018555 36458.6171875 52.51008987426758 32860.09375 52.516361236572266 24582.90234375 52.519744873046875 14093.2763671875 52.52236557006836 21154.97265625 52.526981353759766 18141.27734375 52.531654357910156 9267.0888671875 52.5352668762207 13507.55078125 52.53790283203125 18110.5234375 52.54192352294922 16407.515625 52.54643630981445 12125.5712890625 52.54902267456055 18323.451171875 52.55280685424805 16815.05859375 52.55745315551758 11370.2041015625 52.56001281738281 13431.4619140625 52.56440353393555 12668.884765625 52.56857681274414 7426.28857421875 52.57113265991211 13619.0458984375 52.57503128051758 10138.828125 52.579349517822266 6045.35009765625 52.582096099853516 8730.6572265625 52.585609436035156 7221.154296875 52.5897216796875 4479.36767578125 52.59333419799805 5452.41650390625 52.59724044799805 8590.8955078125 52.60842514038086 4013.83642578125 63.3966064453125 3708.277099609375 65.677001953125 4228.83642578125 67.38482666015625 6375.54833984375 67.39690399169922 6076.65478515625 67.40092468261719 15940.431640625 67.40486145019531 12206.0224609375 67.40865325927734 5007.1025390625 67.41254425048828 9526.392578125 67.41777038574219 21923.09375 67.42340850830078 12612.357421875 67.42797088623047 13338.25390625 67.43379211425781 12528.3291015625 67.43756866455078 15521.1845703125 67.4397964477539 16704.615234375 67.44551086425781 16809.81640625 67.45124816894531 7057.66796875 67.45537567138672 13666.1708984375 67.46440124511719 6808.2568359375 67.4699478149414 10112.0576171875 67.47560119628906 11169.9990234375 67.48301696777344 6539.89013671875 67.48649597167969 8912.2431640625 67.49307250976562 10919.01171875 67.49894714355469 6407.90380859375 67.50312805175781 9492.4013671875 67.50870513916016 9100.708984375 67.51924133300781 6992.72314453125 67.52391052246094 6390.3779296875 67.53516387939453 3871.19970703125 67.54061889648438 6067.30029296875 67.5562744140625 4946.86376953125 68.83831787109375 4364.48486328125 70.96565246582031 7162.23291015625 77.91549682617188 3955.7548828125 81.33464813232422 3396.522705078125 81.42009735107422 5617.11962890625 81.44093322753906 3682.567626953125 84.04579162597656 9780.5791015625 85.48469543457031 6907.5771484375 85.49152374267578 13141.0869140625 89.7255859375 6959.87353515625 89.73119354248047 7282.05419921875 89.73796844482422 7891.1982421875 89.7512435913086 12214.2431640625 89.75733184814453 10962.5625 89.76663970947266 9396.3076171875 89.77568054199219 14298.669921875 89.78555297851562 14490.6015625 89.7901382446289 9337.310546875 89.79533386230469 10029.0888671875 89.80323028564453 5382.927734375 89.80590057373047 5294.943359375 89.82209014892578 4985.37451171875 89.82969665527344 3773.442626953125 89.83513641357422 6754.35498046875 89.8380126953125 7664.10009765625 89.8419189453125 4946.88525390625 89.85020446777344 4046.177490234375 89.85204315185547 4239.931640625 89.86029815673828 8035.24365234375 89.86353302001953 8024.75634765625 89.88395690917969 5470.333984375 89.88729095458984 5578.73095703125 89.90142059326172 4815.58984375 89.90827941894531 4261.7001953125 89.91290283203125 5883.66748046875 89.93754577636719 4016.01953125 89.94095611572266 3806.726806640625 105.44274139404297 4743.27099609375 125.34857177734375 6847.9404296875 125.36117553710938 10161.453125 125.37006378173828 6320.78662109375 125.38494110107422 11075.0185546875 125.39900970458984 13032.724609375 125.41102600097656 4838.5009765625 125.44518280029297 7862.947265625 125.4654312133789 4615.3173828125 125.47110748291016 4099.53515625 125.48239135742188 6451.8046875 125.4854507446289 6424.876953125 125.52474975585938 5437.96728515625 128.07203674316406 5405.947265625 129.74899291992188 3879.390625 131.4319610595703 4705.8837890625 134.2769012451172 3739.632080078125 139.5841827392578 3909.26611328125 165.50733947753906 4607.69677734375 173.821044921875 5242.73876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676733 PEPMASS=289.082947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676733 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676733 SCANS=654 67.642333984375 4205.6337890625 67.6512451171875 6742.2607421875 67.65531158447266 11496.23828125 67.6585464477539 13718.6591796875 67.67405700683594 23090.05859375 67.68091583251953 14653.677734375 67.68692016601562 10172.6953125 67.68978118896484 10040.478515625 67.69632720947266 17172.13671875 67.69964599609375 13416.7734375 67.70573425292969 18477.396484375 67.7107925415039 7587.0810546875 67.71553802490234 7257.67138671875 67.71910095214844 11410.8154296875 67.72274017333984 10565.646484375 67.7247314453125 8897.7685546875 67.73192596435547 11129.8896484375 67.73523712158203 10238.6259765625 67.73878479003906 4567.990234375 67.74208068847656 6577.505859375 67.7475814819336 14018.4677734375 67.75083923339844 3701.63525390625 67.7593994140625 5670.4287109375 67.76355743408203 9776.34375 67.77511596679688 5670.4423828125 67.77974700927734 8271.150390625 67.79188537597656 6296.65283203125 67.79566192626953 5737.4541015625 67.81217193603516 4436.6982421875 70.96562957763672 10125.736328125 72.1727294921875 4676.9462890625 81.53085327148438 4062.958251953125 81.61699676513672 5107.685546875 81.63790130615234 3928.763916015625 82.60015106201172 4286.7705078125 85.4431381225586 6134.65576171875 85.45685577392578 10623.56640625 85.46863555908203 7473.77978515625 88.8387222290039 4961.68017578125 90.06831359863281 9311.9580078125 90.07428741455078 7815.62451171875 90.08750915527344 5450.70654296875 90.09434509277344 15371.72265625 90.10689544677734 5912.2783203125 90.11149597167969 6246.4111328125 90.11592102050781 8029.34521484375 90.12078857421875 10065.5634765625 90.12654876708984 13334.9951171875 90.13292694091797 5022.9833984375 90.14241027832031 16010.322265625 90.1607666015625 9239.712890625 90.16659545898438 8929.6083984375 90.1753158569336 5963.080078125 90.18689727783203 7187.12158203125 90.20006561279297 7977.1767578125 90.20563507080078 4267.6669921875 90.21153259277344 7400.45654296875 90.22354125976562 5321.25830078125 90.23657989501953 6928.4716796875 90.26058959960938 5909.044921875 90.27430725097656 3933.290771484375 91.86219787597656 3660.65087890625 108.65703582763672 3641.3857421875 125.78980255126953 7204.87109375 125.82907104492188 13644.37890625 125.85697937011719 6056.82470703125 125.8671875 10138.4208984375 125.90048217773438 14461.0712890625 125.9181900024414 4676.22216796875 125.93364715576172 7194.37060546875 125.95594787597656 4966.98095703125 125.96298217773438 4075.45947265625 125.97480010986328 8189.9765625 126.0162582397461 4719.087890625 126.0277328491211 3882.9912109375 139.4721221923828 4103.4208984375 143.43788146972656 3864.98388671875 146.6593017578125 3238.798583984375 152.20249938964844 4060.39404296875 187.945068359375 9341.5625 187.9608154296875 9914.6328125 187.99684143066406 6994.8984375 188.02398681640625 9903.2666015625 188.0745391845703 12200.8447265625 188.11123657226562 10989.296875 188.1477813720703 8339.8779296875 188.1912841796875 8815.322265625 188.216064453125 5962.2529296875 188.27272033691406 5272.1435546875 188.29257202148438 4430.5634765625 192.49441528320312 5361.0986328125 192.5581512451172 4248.0654296875 199.8866729736328 7691.59765625 200.79075622558594 8408.0703125 208.1332244873047 6134.2255859375 225.1422576904297 4205.24951171875 237.62135314941406 3634.537841796875 244.94744873046875 3772.634521484375 244.96083068847656 6424.62548828125 244.9846649169922 6104.60009765625 244.99708557128906 6871.70849609375 245.0083770751953 7093.01220703125 245.03053283691406 9811.6083984375 245.04205322265625 12814.599609375 245.09315490722656 1786442.375 245.1587371826172 7828.48828125 245.1700439453125 8766.591796875 245.1818084716797 7207.66650390625 245.1935272216797 5655.7998046875 245.20486450195312 5577.7568359375 245.2637481689453 3816.82861328125 245.27505493164062 4502.88330078125 245.28561401367188 4714.478515625 247.17398071289062 4689.3427734375 263.4193420410156 6161.0068359375 271.4494934082031 3618.216796875 283.8627014160156 26688.37109375 285.0924072265625 4312.87451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676734 PEPMASS=289.082672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676734 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676734 SCANS=733 67.65034484863281 4963.6142578125 67.65386199951172 6255.6201171875 67.65792083740234 6450.59765625 67.6627197265625 14449.5908203125 67.6661376953125 9904.7548828125 67.6726303100586 13760.5107421875 67.67892456054688 21874.904296875 67.6858901977539 12833.5703125 67.68802642822266 15049.1787109375 67.69084930419922 12686.83203125 67.69438934326172 13399.6572265625 67.70136260986328 17323.046875 67.70537567138672 7642.49560546875 67.71212768554688 18252.69140625 67.7164306640625 7228.86474609375 67.72303009033203 15386.9375 67.7299575805664 10255.595703125 67.73568725585938 4974.134765625 67.7392349243164 15253.134765625 67.74858856201172 8389.353515625 67.75250244140625 11360.8916015625 67.7649917602539 10786.2041015625 67.76898193359375 10996.4599609375 67.78108978271484 6956.07373046875 67.7848892211914 8031.078125 67.78804016113281 3848.853759765625 67.80103302001953 3760.7919921875 67.81797790527344 3428.218017578125 70.9660873413086 6137.8701171875 72.06746673583984 3887.337158203125 81.6146011352539 5644.39306640625 81.65743255615234 4200.3486328125 83.08639526367188 3568.869140625 85.43949127197266 4802.884765625 85.4454345703125 11954.927734375 90.07447052001953 5618.09228515625 90.07942199707031 7081.19482421875 90.09034729003906 6707.79150390625 90.09925079345703 12036.158203125 90.10382843017578 17832.169921875 90.11658477783203 13045.9580078125 90.1227798461914 9401.88671875 90.1280288696289 8035.7763671875 90.13395690917969 8470.94921875 90.15023040771484 12245.69140625 90.16641235351562 9783.51171875 90.1727523803711 6054.88232421875 90.17997741699219 5659.84912109375 90.19132232666016 10247.931640625 90.20640563964844 6511.9951171875 90.21654510498047 4961.49365234375 90.2308578491211 9878.3701171875 90.2411880493164 4861.7783203125 90.2558364868164 4987.41650390625 103.78490447998047 3969.671875 105.85874938964844 4044.199951171875 108.6653823852539 4435.66748046875 110.0788803100586 4330.4111328125 117.07430267333984 3935.163818359375 121.64434051513672 4206.36474609375 122.47577667236328 3514.074951171875 124.95975494384766 4966.873046875 125.65647888183594 3527.909423828125 125.7973403930664 4669.54248046875 125.83766174316406 13298.2958984375 125.85729217529297 7094.06591796875 125.87759399414062 11605.1572265625 125.88993835449219 5383.19384765625 125.89867401123047 6958.07763671875 125.91026306152344 9286.115234375 125.92993927001953 6450.58935546875 125.94063568115234 6367.27685546875 125.96464538574219 5975.0400390625 125.96755981445312 6042.92236328125 125.99008178710938 6536.2578125 131.44406127929688 4288.81396484375 142.08987426757812 3666.673828125 173.0129852294922 4524.552734375 173.83372497558594 5439.46240234375 177.7462615966797 4940.75537109375 187.9566192626953 9748.3271484375 187.975830078125 10998.3623046875 188.0117950439453 9737.75390625 188.03269958496094 8752.9931640625 188.0509796142578 10104.068359375 188.08888244628906 9507.8310546875 188.10501098632812 4352.623046875 188.126708984375 9120.6689453125 188.158935546875 8888.091796875 188.18490600585938 6198.11083984375 188.2096710205078 7204.10888671875 188.23300170898438 5359.083984375 188.27879333496094 4330.10986328125 188.2956085205078 3925.799560546875 188.30841064453125 3867.802001953125 192.61224365234375 7136.06689453125 199.87583923339844 6117.7978515625 200.77847290039062 8674.326171875 208.12232971191406 6124.828125 211.74009704589844 3744.019775390625 214.6105194091797 4811.66552734375 263.4073486328125 7238.15283203125 271.61083984375 12677.7060546875 273.6136779785156 6685.265625 280.72119140625 4096.82666015625 280.9862060546875 5107.58251953125 283.862548828125 22131.6328125 288.408935546875 3879.415283203125 303.1412353515625 3872.933837890625 310.8393859863281 4979.96923828125 311.0240783691406 5405.1279296875 341.78118896484375 28509.19921875 344.04083251953125 8373.8486328125 354.75897216796875 11462.5390625 374.5710144042969 5472.64453125 398.6219787597656 3487.73046875 468.2768859863281 12917.341796875 482.8667907714844 9717.9814453125 483.7615966796875 4423.1484375 556.2142333984375 4357.71826171875 574.6503295898438 16843.291015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676735 PEPMASS=289.082977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676735 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676735 SCANS=647 67.32087707519531 3544.15185546875 67.71715545654297 8382.833984375 67.72205352783203 8055.853515625 67.72663879394531 10509.8544921875 67.7301025390625 4872.96875 67.73483276367188 19753.798828125 67.73963165283203 11850.0439453125 67.74376678466797 22052.33203125 67.75064086914062 13442.701171875 67.75562286376953 13399.4013671875 67.75982666015625 18436.865234375 67.76912689208984 17237.35546875 67.77325439453125 14097.2978515625 67.7764663696289 5323.9462890625 67.78248596191406 6442.41796875 67.7882080078125 11399.2001953125 67.79194641113281 10380.353515625 67.80067443847656 8152.24560546875 67.80758666992188 11191.87109375 67.81353759765625 7952.91455078125 67.817138671875 8666.310546875 67.82351684570312 11505.197265625 67.8300552368164 4387.9462890625 67.83385467529297 7875.15625 67.83967590332031 8373.01953125 67.84996032714844 6653.85205078125 67.8622817993164 4076.777099609375 67.86534118652344 3843.58349609375 67.87190246582031 5292.85693359375 67.90467834472656 7001.52978515625 70.96597290039062 9428.1484375 81.7220687866211 5051.81494140625 83.68606567382812 3841.9892578125 85.44099426269531 14801.0947265625 85.44612121582031 3921.266845703125 85.55267333984375 4019.36865234375 88.82649993896484 4214.66748046875 90.1512680053711 5383.35400390625 90.15741729736328 5848.26025390625 90.16503143310547 3742.08447265625 90.17057037353516 6307.35595703125 90.17994689941406 11400.064453125 90.1865005493164 13133.0576171875 90.19676208496094 11614.9072265625 90.20420837402344 9256.7802734375 90.21028900146484 8951.1181640625 90.21953582763672 7132.56298828125 90.22627258300781 11734.4619140625 90.23721313476562 7677.8359375 90.24185180664062 4631.29931640625 90.25466918945312 7135.033203125 90.26006317138672 7378.3798828125 90.26793670654297 7045.46240234375 90.27635955810547 5435.0908203125 90.28366088867188 10212.8388671875 90.29320526123047 8133.12353515625 90.29907989501953 7553.4375 90.30884552001953 6265.55810546875 90.3180923461914 4726.39697265625 92.40130615234375 3906.587158203125 95.7055435180664 4239.4736328125 98.97982025146484 3934.11279296875 125.94512176513672 10825.6884765625 125.95774841308594 8468.42578125 125.96990966796875 6871.384765625 125.98278045654297 11005.7578125 125.99665832519531 12438.11328125 126.01567077636719 6387.55615234375 126.03058624267578 6565.72607421875 126.04444885253906 9073.2783203125 126.08712768554688 6602.6689453125 131.44508361816406 5460.990234375 134.1110076904297 3792.53515625 140.10430908203125 3870.789306640625 145.8482208251953 3831.541015625 147.71165466308594 3637.034423828125 149.8870849609375 3607.942626953125 162.41094970703125 4626.3759765625 165.39495849609375 4199.19873046875 173.83511352539062 5853.38037109375 182.66018676757812 4253.2880859375 188.10165405273438 5185.771484375 188.114013671875 4971.1455078125 188.13723754882812 9751.9443359375 188.15890502929688 6524.279296875 188.18771362304688 10672.6845703125 188.21072387695312 12645.80859375 188.24266052246094 7758.96142578125 188.2979278564453 9464.3798828125 188.3440399169922 8585.6318359375 188.37554931640625 11141.751953125 188.41819763183594 7832.4287109375 188.4489288330078 4537.40673828125 188.52313232421875 4146.28369140625 192.6156005859375 5948.1015625 199.85926818847656 6253.39599609375 200.75962829589844 9964.8916015625 203.0755157470703 4780.1171875 226.9857635498047 6036.44775390625 227.01670837402344 4876.39794921875 229.0133514404297 3955.04248046875 244.9628448486328 4169.3583984375 244.97276306152344 6393.27685546875 244.9954071044922 9877.2685546875 245.01898193359375 9910.7451171875 245.03326416015625 8171.7431640625 245.04225158691406 11579.0615234375 245.05419921875 6814.8994140625 245.0932159423828 1884331.0 245.14637756347656 11589.19140625 245.16949462890625 10213.1572265625 245.18191528320312 7684.01220703125 245.1963653564453 4835.23486328125 245.2042999267578 6918.63818359375 254.9521484375 3546.5 263.4121398925781 7517.392578125 271.61846923828125 11049.1865234375 283.729248046875 4222.04931640625 283.8633117675781 27219.0 END IONS BEGIN IONS TITLE=CCMSLIB00006676736 PEPMASS=289.082733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676736 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676736 SCANS=631 66.9642333984375 3662.6435546875 67.52843475341797 5575.41650390625 67.53244018554688 5504.390625 67.53601837158203 4649.767578125 67.54474639892578 9462.3564453125 67.54850769042969 17586.185546875 67.55166625976562 7984.0732421875 67.55534362792969 7934.2265625 67.55750274658203 4938.52197265625 67.5627670288086 22063.173828125 67.56507873535156 18506.3828125 67.57122039794922 8375.0322265625 67.57576751708984 15334.064453125 67.58536529541016 20212.166015625 67.5887451171875 18432.0234375 67.59156036376953 10340.30078125 67.59442138671875 10828.1611328125 67.60074615478516 4998.7001953125 67.60572814941406 8187.7490234375 67.6132583618164 11628.8828125 67.6174087524414 9098.44140625 67.6212387084961 15002.1044921875 67.63069152832031 6144.171875 67.63333129882812 5058.939453125 67.63691711425781 9790.5380859375 67.64010620117188 7080.3203125 67.64684295654297 6925.4267578125 67.65264892578125 7517.0712890625 67.65605926513672 5411.11279296875 67.66384887695312 6940.6123046875 67.66876983642578 5296.46435546875 67.68035125732422 7069.94091796875 67.69497680664062 5708.95458984375 69.68121337890625 3961.372314453125 70.9658432006836 7034.64306640625 80.58606719970703 4060.115966796875 84.67495727539062 3660.487548828125 85.45909881591797 12296.2900390625 85.46826171875 5619.74169921875 85.4742660522461 5455.2138671875 88.85142517089844 5087.73046875 89.92221069335938 5616.73974609375 89.9276123046875 8884.3798828125 89.93742370605469 5315.97607421875 89.9480209350586 16706.298828125 89.96387481689453 11754.57421875 89.97388458251953 10719.6220703125 89.97868347167969 15712.853515625 89.98429107666016 5642.517578125 89.99297332763672 10070.9052734375 90.00337982177734 8337.7919921875 90.01010131835938 4106.96435546875 90.01872253417969 6636.32373046875 90.02863311767578 10078.5478515625 90.03832244873047 10936.173828125 90.05221557617188 5794.6640625 90.06288146972656 8073.2333984375 90.0719985961914 6392.2763671875 90.07400512695312 6166.61474609375 90.08814239501953 4794.189453125 90.11380767822266 4955.60498046875 106.66969299316406 3615.493896484375 108.55326843261719 5015.646484375 108.98604583740234 4166.40380859375 111.38114166259766 3571.224365234375 125.62188720703125 10241.7822265625 125.63409423828125 6163.14404296875 125.64387512207031 4529.60302734375 125.64932250976562 4146.5654296875 125.66165924072266 9734.978515625 125.69316101074219 10667.1787109375 125.7112808227539 9854.70703125 125.72604370117188 6582.7294921875 125.75282287597656 6451.08154296875 125.7679672241211 7985.9462890625 125.78124237060547 4717.2333984375 131.55239868164062 4099.33154296875 166.77023315429688 3692.245361328125 173.82461547851562 7071.61279296875 187.6381072998047 8931.388671875 187.65560913085938 11420.716796875 187.68890380859375 8116.08740234375 187.71104431152344 9363.0439453125 187.74391174316406 7769.8330078125 187.76416015625 7341.38427734375 187.79916381835938 7231.8486328125 187.88717651367188 8797.98046875 187.95567321777344 5562.8408203125 188.0396270751953 3867.264404296875 192.60476684570312 7225.3720703125 199.91590881347656 8190.05078125 200.8325958251953 8683.884765625 208.14788818359375 6273.2109375 226.454833984375 3824.988525390625 226.54869079589844 4114.85546875 244.9875030517578 4509.919921875 244.9958038330078 7265.994140625 245.0319366455078 8347.6611328125 245.04530334472656 7740.68310546875 245.05335998535156 9863.642578125 245.09312438964844 1786807.5 245.14602661132812 12897.58203125 245.16009521484375 7190.5849609375 245.16964721679688 9006.59765625 245.1835479736328 5106.94189453125 245.19371032714844 5307.0869140625 245.20486450195312 5665.99560546875 271.60357666015625 12162.4658203125 283.863525390625 25337.849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676737 PEPMASS=289.082886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676737 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676737 SCANS=644 67.591552734375 9436.578125 67.59526824951172 12199.0048828125 67.59939575195312 14024.146484375 67.60298919677734 5838.50634765625 67.60760498046875 14986.1533203125 67.61099243164062 14428.1796875 67.61270904541016 14171.9326171875 67.61563110351562 13418.76953125 67.6198959350586 14883.4951171875 67.62393188476562 13525.314453125 67.6310043334961 18564.80078125 67.6377944946289 9023.3095703125 67.64151000976562 4827.1982421875 67.64800262451172 17343.423828125 67.65381622314453 9683.99609375 67.65711975097656 12097.802734375 67.66363525390625 16057.8955078125 67.66759490966797 3754.12158203125 67.6738052368164 7808.79638671875 67.67796325683594 8002.9150390625 67.68405151367188 10046.4921875 67.68721771240234 7905.93310546875 67.69324493408203 8466.771484375 67.70015716552734 9632.478515625 67.70308685302734 7273.69580078125 67.70967102050781 5735.21240234375 67.71135711669922 5608.52685546875 67.71668243408203 9576.89453125 67.71967315673828 7944.7919921875 67.73270416259766 6734.236328125 67.7353515625 5922.7119140625 70.96553039550781 7470.1943359375 81.53082275390625 3317.981201171875 81.69165802001953 4059.762939453125 81.87830352783203 3223.20556640625 84.0523452758789 4068.442138671875 85.44756317138672 5336.37841796875 85.45365142822266 13614.408203125 85.45804595947266 6153.859375 89.99043273925781 8233.38671875 89.99614715576172 8173.5869140625 90.00762939453125 13648.546875 90.01484680175781 12612.958984375 90.02069854736328 12762.5576171875 90.03108978271484 14269.3173828125 90.03850555419922 11622.328125 90.05397033691406 6179.560546875 90.06440734863281 13324.857421875 90.07356262207031 6363.84716796875 90.09456634521484 9104.6826171875 90.10993194580078 6892.84814453125 90.11917877197266 8795.310546875 90.12862396240234 3837.142822265625 90.14363098144531 8057.78076171875 90.16905212402344 7519.95068359375 90.1932601928711 5222.35498046875 92.70719146728516 4346.3486328125 95.37223815917969 4461.0263671875 97.65623474121094 5916.24951171875 99.23072814941406 3743.452880859375 107.2664566040039 3971.50048828125 112.54130554199219 4040.375244140625 116.2840576171875 4154.46142578125 125.67972564697266 3971.33447265625 125.71058654785156 6268.05859375 125.71914672851562 10612.59765625 125.72915649414062 9107.8974609375 125.74148559570312 9174.5478515625 125.75277709960938 8677.560546875 125.78397369384766 7199.6171875 125.79351806640625 6290.38818359375 125.81829833984375 5931.11279296875 125.84297943115234 5585.79638671875 125.88326263427734 4654.80810546875 131.43020629882812 4039.65234375 131.43692016601562 4037.470947265625 156.9450225830078 4365.4716796875 168.5946502685547 4046.949951171875 173.81796264648438 4909.68896484375 187.7611083984375 6839.640625 187.78224182128906 11021.6328125 187.7998046875 13323.5947265625 187.82847595214844 5946.82373046875 187.87939453125 11472.2568359375 187.8976593017578 9096.10546875 187.9460906982422 10158.26171875 187.98036193847656 7397.72509765625 188.00457763671875 7259.341796875 188.0218048095703 6454.48046875 188.03787231445312 6279.54052734375 188.0541534423828 7593.73095703125 188.09375 5353.1533203125 188.11375427246094 4409.10791015625 192.59519958496094 6515.97705078125 196.15394592285156 3915.240966796875 199.8541717529297 4151.55419921875 200.81471252441406 8021.169921875 240.00250244140625 4502.3515625 244.98719787597656 4731.4677734375 244.9963836669922 6671.0556640625 245.01882934570312 11107.6865234375 245.0339813232422 7582.546875 245.04269409179688 10037.52734375 245.05332946777344 9778.7900390625 245.0930633544922 1869463.5 245.13661193847656 8177.08251953125 245.15748596191406 12410.7138671875 245.18116760253906 6745.54833984375 245.19586181640625 5615.2265625 245.20411682128906 8150.5205078125 245.21994018554688 3652.80126953125 245.2279815673828 4780.193359375 263.4284362792969 8628.4453125 271.4298095703125 4065.64892578125 271.5886535644531 10493.5390625 275.404541015625 3885.416259765625 279.6346740722656 3903.796142578125 279.742919921875 3802.22705078125 283.8632507324219 23745.40625 295.4306640625 3746.386962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676738 PEPMASS=289.082764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_malonyl_DL_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_malonyl_DL_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=OVEAWSPZRGBTSS-UHFFFAOYSA-N PUBMED=5199636.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676738 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676738 SCANS=644 67.58905029296875 4956.22412109375 67.59793090820312 5098.90185546875 67.60145568847656 5761.11669921875 67.60572814941406 8965.09375 67.61067962646484 14444.7900390625 67.61341094970703 11044.0341796875 67.6170425415039 10828.638671875 67.62210083007812 18087.44140625 67.62828826904297 27100.119140625 67.63356018066406 9664.61328125 67.63751220703125 11194.8828125 67.64022827148438 6837.3046875 67.64745330810547 20133.2265625 67.65430450439453 12394.3720703125 67.65715789794922 8414.5302734375 67.66566467285156 10664.2451171875 67.66873931884766 8153.08544921875 67.67272186279297 5039.93212890625 67.6814956665039 15347.2841796875 67.68535614013672 12208.162109375 67.69390869140625 7742.20849609375 67.69783020019531 5933.17578125 67.70218658447266 7746.9609375 67.7098388671875 11188.0693359375 67.7180404663086 4847.52783203125 67.72544860839844 6953.20751953125 67.74171447753906 5932.91015625 67.7579116821289 3948.15771484375 68.6299819946289 4115.44189453125 69.3491439819336 3540.994384765625 70.96544647216797 8340.908203125 75.72135162353516 3549.014404296875 81.57215881347656 3819.022216796875 81.5970458984375 4879.48681640625 84.78851318359375 3774.170654296875 85.43312072753906 6571.353515625 85.43977355957031 3290.83642578125 85.4427490234375 3612.096435546875 85.44766235351562 14049.9033203125 85.46080017089844 4494.02099609375 88.84358978271484 5126.703125 90.0062026977539 7557.77490234375 90.01040649414062 9271.5498046875 90.01580047607422 9040.6640625 90.02360534667969 7379.3583984375 90.03173828125 17410.8671875 90.03951263427734 13175.541015625 90.04468536376953 4472.73779296875 90.05023956298828 8649.912109375 90.05892944335938 11136.537109375 90.07345581054688 9123.5810546875 90.0890884399414 10778.4208984375 90.09971618652344 4179.8994140625 90.11380767822266 11053.1494140625 90.12174224853516 5412.82373046875 90.13201141357422 4830.4716796875 90.1392593383789 7194.51220703125 90.14781188964844 8035.22900390625 90.15660095214844 6603.7841796875 90.16631317138672 5660.6396484375 90.17237854003906 6074.47412109375 90.18025970458984 4171.794921875 90.20543670654297 4302.33740234375 91.15193939208984 3390.8984375 110.58905029296875 4583.314453125 125.74000549316406 6815.04052734375 125.74974822998047 11221.9052734375 125.75865936279297 7348.38818359375 125.7679443359375 8494.8349609375 125.7779312133789 6418.47119140625 125.79049682617188 6365.2900390625 125.79961395263672 5835.5625 125.80703735351562 5276.86474609375 125.83014678955078 9931.9052734375 125.87496185302734 6229.50146484375 125.88648223876953 4635.19873046875 125.91606140136719 5649.17529296875 133.3943634033203 4075.083251953125 135.37042236328125 3970.59326171875 143.64540100097656 3944.728515625 162.18280029296875 4237.9150390625 169.07025146484375 3760.570068359375 173.81163024902344 4630.98779296875 182.0999755859375 4483.880859375 187.84104919433594 13056.232421875 187.8641357421875 8265.208984375 187.89776611328125 6372.455078125 187.91943359375 10015.7275390625 187.9354248046875 5806.607421875 187.9873809814453 9256.7060546875 188.00839233398438 6036.7373046875 188.0585174560547 9906.93359375 188.13540649414062 6895.59228515625 188.15652465820312 4579.23193359375 188.2117919921875 5063.14697265625 192.59063720703125 8859.599609375 199.89772033691406 7091.845703125 200.80126953125 9626.9248046875 206.565185546875 4696.583984375 223.32044982910156 3831.603515625 226.63580322265625 4790.74658203125 244.9995574951172 4831.35498046875 245.00765991210938 7117.765625 245.02113342285156 6140.18896484375 245.0343017578125 7241.94873046875 245.04202270507812 10541.1708984375 245.093017578125 1692688.5 245.1348876953125 11115.044921875 245.1484832763672 7324.623046875 245.15847778320312 7481.24658203125 245.1704864501953 6867.90234375 245.1839141845703 5217.232421875 245.1925048828125 7222.3828125 245.2179412841797 3710.45361328125 245.2273406982422 4877.498046875 271.5804748535156 9480.724609375 283.86334228515625 25432.107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676739 PEPMASS=137.024399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676739 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676739 SCANS=993 50.63436508178711 3326.638916015625 50.89570617675781 3024.288330078125 53.85908126831055 7872.486328125 53.86156463623047 12829.24609375 53.86469268798828 7404.05029296875 53.87045669555664 18107.3671875 53.872806549072266 29073.419921875 53.87530517578125 15675.08203125 53.87881851196289 15278.89453125 53.88291549682617 25607.6171875 53.88520812988281 8578.7998046875 53.89097595214844 20096.314453125 53.89604187011719 29460.763671875 53.90127944946289 22444.501953125 53.90383529663086 23066.68359375 53.9063835144043 7168.38037109375 53.909278869628906 6028.41357421875 53.91282653808594 6593.05615234375 53.917152404785156 6318.4892578125 53.919803619384766 11085.654296875 53.92182922363281 11162.97265625 53.92426300048828 19907.505859375 53.92741012573242 13980.1708984375 53.93122100830078 13584.4267578125 53.935794830322266 15090.302734375 53.938961029052734 9427.525390625 53.94229507446289 14026.970703125 53.947731018066406 6503.40576171875 53.95389938354492 15520.384765625 53.95946502685547 7079.84228515625 53.965145111083984 9433.8642578125 53.97126007080078 4554.78369140625 53.97691345214844 10121.0244140625 53.983245849609375 6008.83447265625 53.988426208496094 8079.1650390625 53.99504852294922 3570.94482421875 53.999813079833984 5600.10302734375 54.01143264770508 4095.076904296875 54.73641586303711 4061.3876953125 55.52691650390625 3953.00390625 55.82051467895508 3724.358642578125 57.86661148071289 4437.83740234375 59.03126907348633 4108.26416015625 60.87716293334961 3860.743408203125 61.46076965332031 4169.24755859375 61.93206787109375 4121.95947265625 66.55052947998047 4007.526611328125 69.17852020263672 6044.5712890625 69.19125366210938 14330.2529296875 69.19501495361328 12369.369140625 69.20111846923828 10274.6142578125 69.20804595947266 13339.048828125 69.21837615966797 13383.279296875 69.22305297851562 8103.408203125 69.22872924804688 13540.908203125 69.23242950439453 11322.4892578125 69.23609924316406 7303.17822265625 69.24018096923828 6242.35693359375 69.24957275390625 8277.4755859375 69.2625961303711 10629.63671875 69.26631164550781 12359.27734375 69.27583312988281 8623.4208984375 69.27992248535156 5991.89111328125 69.28286743164062 6220.2001953125 69.29178619384766 7998.39697265625 69.30879974365234 6734.5732421875 69.31877136230469 4561.95751953125 69.32574462890625 8253.599609375 69.34336853027344 4072.09423828125 70.9653549194336 4876.44677734375 74.32072448730469 4592.466796875 74.68357849121094 3670.0078125 79.32000732421875 4478.447265625 84.46209716796875 3835.77001953125 85.34368896484375 12252.240234375 88.6489028930664 4521.5029296875 91.82272338867188 4032.16552734375 92.1090087890625 4783.9130859375 92.11434173583984 9611.283203125 92.13504028320312 11266.6806640625 92.14314270019531 10720.1669921875 92.15119171142578 8712.1689453125 92.16535949707031 11354.544921875 92.1927490234375 8668.359375 92.21879577636719 8343.8466796875 92.24454498291016 8067.5810546875 92.25508880615234 6781.43603515625 92.26139068603516 4596.8798828125 92.27962493896484 5462.50390625 92.29029846191406 4454.5908203125 93.03466033935547 184951.609375 128.6817626953125 6358.98095703125 128.6903839111328 11672.0634765625 128.70477294921875 6862.09033203125 128.71629333496094 9055.5361328125 128.7313690185547 4908.94091796875 128.75473022460938 5370.49072265625 128.76675415039062 10841.0595703125 128.80935668945312 4793.23486328125 128.81646728515625 4921.96923828125 128.8271026611328 5058.2587890625 132.34140014648438 4203.685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676740 PEPMASS=137.024704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676740 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676740 SCANS=1168 52.90450668334961 3747.64453125 53.95246887207031 5184.400390625 53.96051788330078 8372.9375 53.9634895324707 9550.8115234375 53.96628952026367 5211.41943359375 53.9688720703125 7170.517578125 53.97187805175781 15844.486328125 53.97523880004883 23964.904296875 53.978614807128906 8512.841796875 53.98354721069336 19147.09375 53.987579345703125 35647.69921875 53.99065399169922 11948.6572265625 53.993648529052734 7747.8203125 53.996517181396484 21084.587890625 53.9995231628418 21193.7734375 54.00115203857422 25542.857421875 54.006046295166016 13550.0869140625 54.00889205932617 15079.5703125 54.01454162597656 3500.907958984375 54.01934051513672 16996.06640625 54.024227142333984 10006.8935546875 54.02791213989258 11930.9833984375 54.03097915649414 11817.884765625 54.032928466796875 10044.4326171875 54.03535079956055 9848.814453125 54.04014587402344 11271.6005859375 54.04432678222656 12273.3564453125 54.04662322998047 12004.49609375 54.05201721191406 10552.513671875 54.055660247802734 13111.4921875 54.057960510253906 9901.939453125 54.06331253051758 8662.1279296875 54.0672721862793 10977.7412109375 54.069244384765625 6724.9521484375 54.07503890991211 7174.78369140625 54.078739166259766 7757.0830078125 54.08102798461914 8095.33837890625 54.09963607788086 3822.2001953125 63.22492599487305 3733.148681640625 64.86261749267578 4275.69775390625 64.86768341064453 3809.134765625 65.84490966796875 3188.75732421875 69.29261016845703 4510.40283203125 69.30541229248047 5679.33935546875 69.30995178222656 5475.3857421875 69.3227310180664 12267.9970703125 69.326416015625 10624.7060546875 69.33522033691406 10073.5537109375 69.34070587158203 22153.115234375 69.3454360961914 7880.833984375 69.35343170166016 13716.173828125 69.35777282714844 14799.3583984375 69.36087036132812 11061.1298828125 69.36817169189453 12622.9140625 69.37088775634766 5872.3681640625 69.37540435791016 6534.0498046875 69.37786102294922 6289.85205078125 69.38104248046875 5094.76513671875 69.38693237304688 10825.9140625 69.39119720458984 4813.45947265625 69.39482879638672 8351.955078125 69.40060424804688 5163.55419921875 69.40667724609375 8662.109375 69.41253662109375 6767.62646484375 69.41837310791016 8020.88525390625 69.42372131347656 8377.7412109375 69.43008422851562 4202.31201171875 69.43500518798828 5204.91748046875 69.4404296875 5080.349609375 69.45204162597656 5086.12744140625 69.45686340332031 5476.796875 70.1866226196289 4100.0966796875 70.43973541259766 5038.58837890625 70.68782806396484 4847.8701171875 78.33686828613281 3611.225341796875 85.34536743164062 6285.95263671875 85.35099029541016 11139.2529296875 85.36528778076172 5095.19384765625 88.64342498779297 5029.79296875 92.28141784667969 3576.49658203125 92.2835464477539 3733.507568359375 92.2906265258789 6616.18798828125 92.29627227783203 5630.81689453125 92.30630493164062 6229.875 92.31143951416016 9320.69140625 92.31671142578125 10241.650390625 92.33113098144531 12655.654296875 92.337890625 8141.90673828125 92.34713745117188 3284.880859375 92.35274505615234 8043.98779296875 92.3691635131836 7374.5888671875 92.38221740722656 6272.27197265625 92.39593505859375 8170.65673828125 92.40628814697266 6239.42578125 92.41368865966797 6711.0 92.42279052734375 8312.6201171875 92.44889068603516 5715.20458984375 92.4639892578125 4306.1572265625 93.03443908691406 7106.98974609375 94.40132141113281 4243.35693359375 123.51374816894531 4211.7431640625 124.10628509521484 3668.9697265625 128.92984008789062 7048.48681640625 128.9425506591797 5301.08837890625 128.9652862548828 5891.4873046875 128.97341918945312 5870.28857421875 128.9860076904297 7779.982421875 129.01742553710938 9222.9814453125 129.06051635742188 6107.15087890625 129.103759765625 5407.150390625 138.496826171875 4092.61328125 143.7866973876953 4003.83349609375 173.364501953125 4593.70361328125 192.09437561035156 7974.85205078125 192.57846069335938 7470.826171875 192.59832763671875 6728.97607421875 192.6213836669922 8409.533203125 192.64859008789062 8630.7333984375 192.6793212890625 8410.5517578125 192.697021484375 4102.1318359375 192.70782470703125 6686.1025390625 192.74037170410156 10282.5419921875 192.75059509277344 8637.751953125 192.7852325439453 7570.8720703125 192.8184814453125 9749.830078125 192.84788513183594 5725.53076171875 192.88478088378906 4798.22314453125 199.37034606933594 4061.043701171875 199.4468994140625 7016.80712890625 200.31613159179688 10147.810546875 206.4657745361328 5759.173828125 231.16390991210938 5787.73974609375 231.2794189453125 3726.04638671875 233.3505859375 4148.248046875 243.66360473632812 3938.289306640625 254.053466796875 4243.88134765625 261.307373046875 9196.87109375 270.8849792480469 7161.29296875 273.61187744140625 6837.0322265625 274.46502685546875 3956.88720703125 281.7049560546875 5681.82275390625 283.86419677734375 15962.41015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676741 PEPMASS=137.024216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676741 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676741 SCANS=1098 50.427642822265625 4495.60986328125 50.61592102050781 3013.0419921875 50.63774490356445 4509.2802734375 50.84790802001953 3760.1162109375 53.873687744140625 6665.240234375 53.877017974853516 6996.7138671875 53.87962341308594 7038.595703125 53.882144927978516 10415.16015625 53.88500213623047 14218.30859375 53.88829040527344 24319.484375 53.89114761352539 12706.6376953125 53.89508819580078 14521.46484375 53.89985656738281 33079.01171875 53.903316497802734 8500.3603515625 53.905059814453125 14845.498046875 53.90874099731445 28497.255859375 53.91191482543945 20104.59765625 53.91475296020508 15360.5107421875 53.918155670166016 23781.58203125 53.92166519165039 16935.982421875 53.927696228027344 12369.1845703125 53.92988586425781 7395.2607421875 53.93230056762695 16473.291015625 53.93785858154297 9201.6171875 53.94036102294922 13453.21875 53.94265365600586 9308.3359375 53.9461784362793 12098.2333984375 53.94993209838867 6249.73095703125 53.95307922363281 14033.34375 53.957603454589844 15480.4482421875 53.96165466308594 6332.08056640625 53.96449661254883 13430.2392578125 53.969329833984375 10242.767578125 53.975990295410156 10640.3251953125 53.98054122924805 8061.53759765625 53.987186431884766 8516.0927734375 53.992183685302734 5504.37255859375 53.99916076660156 5678.05908203125 54.00411605834961 3690.41552734375 54.010528564453125 3445.978271484375 59.25040054321289 4013.34912109375 61.28194046020508 4119.876953125 62.11829376220703 3292.774658203125 64.63956451416016 3278.605712890625 69.20640563964844 5054.29150390625 69.21144104003906 11377.9150390625 69.21493530273438 9440.51953125 69.22008514404297 4159.03466796875 69.22298431396484 7153.29150390625 69.22836303710938 18758.517578125 69.23724365234375 6356.85986328125 69.24075317382812 16233.1552734375 69.24556732177734 10989.3212890625 69.25047302246094 12552.373046875 69.25492858886719 11910.51953125 69.25851440429688 7684.38525390625 69.26506805419922 9668.916015625 69.26802062988281 5872.26416015625 69.27422332763672 10728.2568359375 69.28369903564453 8284.513671875 69.28951263427734 8175.087890625 69.29501342773438 7715.1748046875 69.29747009277344 3522.963623046875 69.301025390625 9827.8193359375 69.30599975585938 8590.119140625 69.31168365478516 6462.31884765625 69.31782531738281 6339.39404296875 69.3226089477539 6712.5087890625 69.3281021118164 5948.86083984375 69.34513092041016 4982.4580078125 69.35720825195312 3608.53759765625 69.3684310913086 3719.317138671875 70.96563720703125 4980.85986328125 71.88734436035156 3792.41796875 74.20991516113281 4150.4697265625 84.11182403564453 4617.40576171875 85.3418960571289 10021.775390625 85.35589599609375 4302.81005859375 92.14181518554688 7843.1689453125 92.16700744628906 14495.3310546875 92.18106079101562 10545.6650390625 92.19123840332031 7384.6337890625 92.19699096679688 7196.18408203125 92.20315551757812 10145.3408203125 92.21935272216797 8105.71240234375 92.23198699951172 5929.1298828125 92.2376480102539 6072.6767578125 92.24848175048828 8151.42578125 92.25684356689453 7784.08251953125 92.2740249633789 8686.673828125 92.28237915039062 4757.3251953125 92.29995727539062 5505.29052734375 92.31544494628906 5219.162109375 93.03463745117188 12399.4287109375 95.11087036132812 4251.98779296875 128.7062530517578 5222.95361328125 128.7193603515625 12000.6611328125 128.73199462890625 5716.85009765625 128.74456787109375 5485.52783203125 128.76087951660156 11728.568359375 128.77757263183594 6039.37451171875 128.7880859375 4146.99609375 128.7913818359375 4013.17333984375 128.81117248535156 6308.93115234375 128.85316467285156 9035.4853515625 128.8660888671875 4429.3115234375 131.06961059570312 4622.4873046875 144.5439453125 3518.6123046875 147.7249755859375 4461.03564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676742 PEPMASS=297.037476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676742 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676742 SCANS=1012 84.11793518066406 3620.233154296875 85.33279418945312 10519.2548828125 85.34066009521484 4974.85400390625 85.34491729736328 4821.27587890625 92.14826965332031 4796.1845703125 92.15328216552734 4620.8173828125 92.16526794433594 8407.74609375 92.17642211914062 10025.78125 92.18026733398438 10560.103515625 92.19084167480469 8781.546875 92.19649505615234 7179.06103515625 92.20543670654297 8781.708984375 92.21122741699219 4992.265625 92.22048950195312 9562.6630859375 92.23391723632812 6590.41162109375 92.24849700927734 7080.966796875 92.25819396972656 5647.99072265625 92.26930236816406 7787.88330078125 92.28369903564453 4379.99267578125 92.29618072509766 6835.53759765625 92.30830383300781 6770.60888671875 92.3157730102539 4256.15966796875 92.38514709472656 3505.06640625 93.62039184570312 3635.2314453125 128.7328338623047 6243.0556640625 128.7420196533203 7192.8896484375 128.76316833496094 5630.6806640625 128.77479553222656 5280.87744140625 128.78573608398438 5904.56103515625 128.7987060546875 5248.7529296875 128.82508850097656 5739.548828125 128.8329620361328 4734.10498046875 128.87461853027344 7746.59033203125 137.02427673339844 121196.671875 141.98121643066406 3846.751953125 150.081298828125 5039.54931640625 167.236572265625 4314.091796875 171.4459228515625 3775.19580078125 181.54847717285156 4455.46435546875 191.97470092773438 3603.740966796875 192.28134155273438 7018.30810546875 192.3009033203125 9912.2265625 192.3190460205078 8369.005859375 192.3372344970703 9157.06640625 192.35679626464844 4763.89306640625 192.376708984375 6984.10888671875 192.39883422851562 7159.7265625 192.4162139892578 7082.26806640625 192.46141052246094 9340.3564453125 192.5404052734375 9026.2587890625 192.56716918945312 4367.6142578125 192.61436462402344 6103.59912109375 200.2980194091797 9276.0263671875 206.4635009765625 4924.173828125 209.40847778320312 3781.427734375 270.682373046875 3707.935302734375 270.79718017578125 4876.78076171875 280.1857604980469 4369.9130859375 281.0086364746094 4951.7548828125 281.0799255371094 4777.478515625 281.8083801269531 5494.42236328125 282.16827392578125 4008.375244140625 282.3173522949219 4168.822265625 283.76458740234375 5166.28173828125 283.8625183105469 15491.22265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676743 PEPMASS=137.024551 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676743 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676743 SCANS=1045 50.68647003173828 3999.84228515625 54.50518798828125 8285.671875 54.50718307495117 4954.9873046875 54.510311126708984 4903.73876953125 54.5168342590332 23796.087890625 54.521854400634766 13753.078125 54.52513885498047 14336.521484375 54.52861022949219 31136.791015625 54.53330612182617 19867.619140625 54.539127349853516 19790.310546875 54.54189682006836 6289.48486328125 54.54437255859375 14635.90234375 54.547481536865234 13636.2373046875 54.5520133972168 27820.556640625 54.554779052734375 17629.294921875 54.55942153930664 6245.89990234375 54.56216049194336 8068.67626953125 54.56443405151367 7993.9794921875 54.56925582885742 6583.28466796875 54.57328796386719 13807.7412109375 54.57802200317383 15974.5263671875 54.5815544128418 12321.564453125 54.584896087646484 10062.6220703125 54.587791442871094 6022.89794921875 54.589725494384766 10565.7158203125 54.59372329711914 10106.7490234375 54.59746551513672 8184.78076171875 54.60127258300781 6644.880859375 54.6055908203125 14177.970703125 54.61741638183594 10737.0400390625 54.62918472290039 6082.357421875 54.632938385009766 4952.99853515625 54.64094924926758 6056.89794921875 55.096614837646484 3620.33349609375 65.83661651611328 4178.908203125 70.01305389404297 4711.841796875 70.02021789550781 10630.064453125 70.02926635742188 6575.0 70.03749084472656 20899.322265625 70.04419708251953 5598.552734375 70.05097961425781 8762.9931640625 70.05496978759766 7860.28125 70.05792236328125 10083.853515625 70.06571197509766 11509.2109375 70.06912994384766 16650.3359375 70.08277893066406 9322.3056640625 70.08679962158203 5007.92822265625 70.09010314941406 6049.63525390625 70.09966278076172 14275.1162109375 70.10360717773438 6152.990234375 70.1083755493164 4996.486328125 70.11627197265625 5763.462890625 70.12579345703125 8563.2724609375 70.12976837158203 5256.708984375 70.1432876586914 7391.87841796875 70.1469497680664 5756.8291015625 70.23381805419922 3952.9091796875 82.51013946533203 4226.205078125 85.30976104736328 4972.77978515625 85.31876373291016 9785.22265625 92.05368041992188 4088.74609375 93.03485870361328 583479.75 93.21473693847656 6795.3271484375 93.23889923095703 13249.87109375 93.25597381591797 5817.38330078125 93.25872802734375 4918.08544921875 93.26485443115234 7905.77685546875 93.2742919921875 7993.15283203125 93.28040313720703 9157.8994140625 93.28531646728516 6703.12744140625 93.29151153564453 4163.30517578125 93.30352783203125 4201.62109375 93.30802917480469 7419.04345703125 93.3345718383789 9010.1552734375 93.37578582763672 7564.5888671875 93.38963317871094 4808.85546875 96.6974868774414 4504.29541015625 99.06916809082031 3826.04052734375 130.17953491210938 4165.2919921875 130.22195434570312 10644.4931640625 130.24618530273438 7917.5380859375 130.2552490234375 5220.66845703125 130.26426696777344 8017.93408203125 130.29953002929688 7597.58935546875 130.3159637451172 8019.9365234375 130.33265686035156 5893.5830078125 130.35743713378906 6174.01416015625 131.12367248535156 4097.2119140625 135.0030059814453 4063.295166015625 137.02525329589844 4229.9951171875 139.45423889160156 4068.9423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676744 PEPMASS=137.024536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676744 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676744 SCANS=1022 54.52878189086914 7021.955078125 54.532718658447266 13401.6640625 54.5351676940918 14532.1279296875 54.53956985473633 17019.59765625 54.544559478759766 25633.06640625 54.547157287597656 16040.0693359375 54.550804138183594 23645.25 54.55316925048828 15615.494140625 54.55664825439453 18523.71484375 54.559783935546875 23716.78515625 54.562583923339844 8161.54736328125 54.56612777709961 13327.634765625 54.56862258911133 10689.07421875 54.57134246826172 22860.28515625 54.57600402832031 19512.72265625 54.57931137084961 11357.8955078125 54.58209991455078 10874.6025390625 54.58472442626953 12005.392578125 54.58907699584961 10209.37109375 54.593387603759766 9270.14453125 54.59761428833008 10263.1591796875 54.6029052734375 9104.4296875 54.605403900146484 13474.5693359375 54.61027526855469 10450.0087890625 54.61451721191406 9963.8564453125 54.617095947265625 15241.1083984375 54.62218475341797 10085.373046875 54.626338958740234 7142.1318359375 54.6287841796875 12018.1640625 54.63337707519531 9188.5546875 54.63801193237305 6696.64013671875 54.64060592651367 8659.431640625 54.645687103271484 5013.48046875 54.652305603027344 7418.93017578125 57.81984329223633 4035.434326171875 65.27336883544922 5294.7998046875 70.0311508178711 4033.6416015625 70.0456771850586 8051.5576171875 70.05403137207031 9660.2177734375 70.05838012695312 13392.619140625 70.06338500976562 10540.19140625 70.06775665283203 14499.974609375 70.07371520996094 9763.173828125 70.07678985595703 13987.6650390625 70.08551025390625 7026.7666015625 70.09417724609375 14641.8818359375 70.10083770751953 11592.390625 70.11331176757812 9202.8759765625 70.12664031982422 4830.61328125 70.13054656982422 8321.384765625 70.13401794433594 7571.3623046875 70.13986206054688 7874.13623046875 70.14354705810547 7035.26318359375 70.15049743652344 6567.86181640625 70.1676254272461 6361.81005859375 71.2020263671875 4068.5576171875 76.62995147705078 4074.404541015625 84.6594467163086 4633.54296875 85.30472564697266 7780.0439453125 85.31068420410156 9632.6416015625 85.3249282836914 5062.57373046875 91.41338348388672 4780.98388671875 92.87967681884766 3869.732666015625 93.03483581542969 766159.625 93.25161743164062 4583.39892578125 93.25577545166016 4745.35693359375 93.26566314697266 4903.828125 93.27179718017578 8663.6171875 93.2793197631836 12033.85546875 93.2888412475586 8445.806640625 93.29750061035156 5784.71044921875 93.30632019042969 10194.896484375 93.31415557861328 6245.95654296875 93.3207015991211 9698.7294921875 93.331298828125 9915.38671875 93.34989929199219 4523.68994140625 93.35912322998047 5922.2021484375 93.37593841552734 7277.71630859375 93.3814926147461 8007.51171875 93.40381622314453 5872.81640625 93.43434143066406 4484.2607421875 96.16143798828125 3573.362060546875 106.3919906616211 4206.6337890625 127.88130950927734 4092.111572265625 130.24513244628906 4147.64990234375 130.26976013183594 6560.9189453125 130.2845916748047 7553.63916015625 130.30264282226562 9481.4560546875 130.32041931152344 5443.955078125 130.32870483398438 8836.5703125 130.3419647216797 4739.51611328125 130.35621643066406 6732.50048828125 130.3710479736328 5424.3828125 130.38888549804688 6810.2939453125 130.40789794921875 5724.4970703125 130.4328155517578 5605.1591796875 130.4720916748047 4766.43994140625 141.02276611328125 4756.697265625 148.6195068359375 4053.982177734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676745 PEPMASS=137.024582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676745 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676745 SCANS=1028 54.56871795654297 4198.0244140625 54.574378967285156 8125.84521484375 54.58314895629883 23606.380859375 54.58610916137695 18656.78515625 54.58918380737305 13981.810546875 54.59517288208008 30137.97265625 54.599143981933594 15722.0869140625 54.60258865356445 11218.7763671875 54.60755920410156 16667.451171875 54.611717224121094 27254.73828125 54.61833953857422 20101.177734375 54.6210823059082 12318.904296875 54.623355865478516 15340.396484375 54.62788772583008 12215.302734375 54.63518142700195 14298.9482421875 54.641971588134766 6876.5302734375 54.644927978515625 11328.4892578125 54.64863586425781 14739.1513671875 54.653438568115234 10024.416015625 54.65618133544922 15898.3955078125 54.66014099121094 10669.453125 54.66501235961914 8966.5986328125 54.6678581237793 13339.9091796875 54.67224884033203 9412.564453125 54.676815032958984 8223.208984375 54.679603576660156 9075.3369140625 54.684051513671875 6884.232421875 54.69131088256836 7825.173828125 54.69591522216797 5269.12744140625 54.707881927490234 4353.56982421875 61.290740966796875 4219.04736328125 65.07861328125 3441.770263671875 70.09469604492188 4966.92626953125 70.10283660888672 6276.36279296875 70.10661315917969 10511.2783203125 70.11138153076172 9267.59765625 70.12250518798828 13266.8330078125 70.12979888916016 6916.07421875 70.13258361816406 6739.37353515625 70.1385269165039 15634.63671875 70.14442443847656 13340.302734375 70.15380096435547 12726.224609375 70.1607894897461 10755.095703125 70.16761016845703 5550.39501953125 70.17926788330078 7701.162109375 70.1880874633789 7778.29345703125 70.19187927246094 8387.5576171875 70.19709014892578 10538.4716796875 70.20526123046875 7882.90380859375 70.20896911621094 6524.1728515625 70.21381378173828 7806.01806640625 70.2223129272461 6316.99365234375 73.15641021728516 4331.8544921875 82.34749603271484 4529.82373046875 84.60650634765625 4506.73681640625 85.30592346191406 13322.2529296875 88.53510284423828 3667.490966796875 93.03482055664062 397903.28125 93.04177856445312 4165.3720703125 93.04368591308594 3765.2041015625 93.32557678222656 5170.48681640625 93.33501434326172 6170.25390625 93.34016418457031 5838.3818359375 93.35147857666016 7326.212890625 93.36132049560547 7373.53857421875 93.36861419677734 8256.6630859375 93.37745666503906 12658.2529296875 93.38465118408203 6365.0908203125 93.39617919921875 8364.208984375 93.409912109375 6909.9931640625 93.42138671875 4821.22119140625 93.43553161621094 5682.37158203125 93.44461059570312 8300.75390625 93.4523696899414 6583.64208984375 93.47279357910156 4989.63330078125 93.49380493164062 4959.64208984375 93.49868774414062 4805.658203125 93.50566101074219 5563.7451171875 93.52397155761719 5006.41845703125 97.83699035644531 3548.990966796875 116.84725952148438 4116.3203125 130.36993408203125 5373.68359375 130.38467407226562 7081.806640625 130.3958282470703 4130.5390625 130.4032745361328 5867.5751953125 130.4137420654297 10599.58984375 130.446044921875 6696.91455078125 130.466552734375 4965.59765625 130.4801788330078 7309.603515625 130.52352905273438 6357.787109375 131.21844482421875 6085.63427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676746 PEPMASS=297.037994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_o_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676746 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676746 SCANS=1024 70.09642028808594 5243.302734375 70.1017074584961 3974.29248046875 70.10935974121094 5232.71240234375 70.11359405517578 13861.9375 70.1177978515625 8955.3974609375 70.12096405029297 5724.0830078125 70.12604522705078 8151.123046875 70.12981414794922 19157.916015625 70.13438415527344 11714.09765625 70.1390151977539 9679.1875 70.14308166503906 9129.880859375 70.14837646484375 6334.5263671875 70.15266418457031 8009.70458984375 70.15911102294922 8857.103515625 70.16336059570312 13583.228515625 70.17549896240234 9023.8779296875 70.18122863769531 5888.1103515625 70.18441772460938 4846.9560546875 70.19355773925781 12104.5009765625 70.19806671142578 5720.94921875 70.20193481445312 7093.1484375 70.21109008789062 8224.1337890625 70.21508026123047 8863.42578125 70.21894073486328 5404.802734375 70.22805786132812 7120.6591796875 79.84635162353516 3736.984619140625 85.30829620361328 11161.931640625 93.33776092529297 4560.56640625 93.34456634521484 7932.1484375 93.35562133789062 5256.25341796875 93.36279296875 11295.70703125 93.36956787109375 14268.9951171875 93.38268280029297 9523.765625 93.39102935791016 5556.9111328125 93.39787292480469 5644.4794921875 93.40662384033203 8648.09765625 93.41442108154297 9196.818359375 93.4353256225586 6625.10107421875 93.4419174194336 4972.8896484375 93.44639587402344 5768.77685546875 93.46078491210938 9220.017578125 93.47789764404297 6307.306640625 93.48701477050781 6784.29296875 93.51339721679688 5138.88525390625 93.56568145751953 3847.413330078125 95.85564422607422 3902.563232421875 103.40221405029297 4245.8466796875 114.8854751586914 4349.572265625 130.35858154296875 5852.85986328125 130.39999389648438 12117.330078125 130.42056274414062 5944.8525390625 130.44256591796875 7437.31689453125 130.4711151123047 5501.36376953125 130.4754638671875 5835.1455078125 130.4936981201172 4777.08837890625 130.50765991210938 6537.90576171875 130.5403289794922 5599.17138671875 137.0244598388672 86681.3828125 138.10360717773438 4641.83984375 194.77757263183594 7843.69677734375 194.79393005371094 6866.26953125 194.8238983154297 5542.0947265625 194.8434600830078 7236.45654296875 194.89834594726562 8050.2880859375 194.91937255859375 5888.45947265625 194.94578552246094 8424.0615234375 194.9762725830078 5956.89599609375 195.02310180664062 8964.2783203125 195.0498809814453 5386.5390625 195.79762268066406 3900.2919921875 199.2532196044922 5538.87158203125 200.0788116455078 8408.5146484375 218.86367797851562 4264.79931640625 250.63360595703125 4738.6630859375 252.22491455078125 3777.005859375 255.23275756835938 3687.572021484375 261.0902099609375 7068.44091796875 271.0539245605469 4273.8408203125 273.610107421875 5906.83837890625 283.8619384765625 18118.83984375 321.9494323730469 3656.375244140625 321.9609680175781 3650.0830078125 322.1039733886719 4041.4248046875 322.192626953125 4783.73291015625 322.2302551269531 5033.6904296875 322.2724914550781 5524.98291015625 341.019287109375 8435.015625 341.23675537109375 27579.486328125 353.3311462402344 3951.16015625 353.8518981933594 5152.232421875 375.6089172363281 3850.631103515625 377.71612548828125 3872.760986328125 464.1571350097656 10717.2578125 475.3018493652344 6855.87646484375 481.6426696777344 6996.99462890625 483.1052551269531 4787.4892578125 559.5237426757812 4528.69580078125 573.5121459960938 4509.46044921875 573.5713500976562 5363.0 573.623291015625 5838.361328125 573.697509765625 4327.93994140625 597.0107421875 4422.89599609375 629.986083984375 4677.2421875 631.30126953125 4510.22119140625 631.406494140625 6365.298828125 668.128662109375 4826.9189453125 668.3914794921875 18838.701171875 668.6022338867188 4390.6376953125 684.4387817382812 6865.2255859375 693.5703735351562 7150.599609375 717.5589599609375 4289.64111328125 756.0620727539062 4318.27197265625 792.3504028320312 4370.79248046875 797.019287109375 5302.689453125 826.49853515625 4121.7138671875 856.616455078125 5231.20068359375 856.8373413085938 11182.5810546875 856.9984741210938 6946.74365234375 859.5209350585938 5411.03662109375 899.2725219726562 5075.81103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676747 PEPMASS=194.045486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676747 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676747 SCANS=602 53.51305389404297 4100.23876953125 53.514366149902344 3553.2412109375 53.51811981201172 7249.56884765625 53.5212287902832 10367.3564453125 53.524322509765625 8459.6611328125 53.525726318359375 9079.2890625 53.528770446777344 21934.126953125 53.53223419189453 17458.94140625 53.535125732421875 18011.2734375 53.53938293457031 22200.23046875 53.54249954223633 21063.3046875 53.54695510864258 25870.02734375 53.54969024658203 15444.9482421875 53.5518684387207 11849.49609375 53.55571746826172 41688.6171875 53.55836486816406 18072.880859375 53.562355041503906 11158.3525390625 53.56797409057617 11780.71875 53.57038116455078 10892.515625 53.573978424072266 10788.537109375 53.57883834838867 23391.203125 53.586570739746094 7558.66259765625 53.59005355834961 20759.609375 53.594085693359375 4362.8603515625 53.59597396850586 10006.427734375 53.599029541015625 11805.1484375 53.601314544677734 13077.1884765625 53.605384826660156 8420.634765625 53.607276916503906 8730.5439453125 53.61000442504883 10971.263671875 53.61305618286133 7143.37451171875 53.616756439208984 8951.7958984375 53.61894607543945 9208.6279296875 53.62162780761719 11575.509765625 53.624568939208984 3918.72119140625 53.62841796875 3901.760498046875 53.62997055053711 7678.3330078125 53.633338928222656 6479.6376953125 53.63941955566406 4822.2998046875 53.64161682128906 6775.46240234375 53.66447448730469 4151.685546875 59.758262634277344 3544.5712890625 63.7605094909668 4282.8056640625 64.49464416503906 4136.8916015625 68.7326431274414 4173.31591796875 68.74864959716797 10955.576171875 68.75340270996094 10765.408203125 68.75818634033203 10881.8564453125 68.76506042480469 12427.01171875 68.7686767578125 13979.9521484375 68.77510833740234 15517.8896484375 68.7795181274414 4790.0908203125 68.78303527832031 8332.50390625 68.78783416748047 20688.357421875 68.79784393310547 6710.173828125 68.80555725097656 11569.966796875 68.81529998779297 7009.53662109375 68.8213119506836 15072.0126953125 68.83029174804688 6173.52978515625 68.83804321289062 9600.53515625 68.84365844726562 5916.20361328125 68.84651184082031 7729.6787109375 68.8545913696289 6290.96728515625 68.86322784423828 5627.76806640625 68.86981964111328 4765.73876953125 68.8795166015625 4904.10498046875 69.7930908203125 3593.365478515625 71.2829818725586 3816.488037109375 72.99330139160156 200175.65625 85.10023498535156 4048.359375 85.33345031738281 5259.14794921875 85.33518981933594 5352.1787109375 85.34706115722656 10453.71484375 88.67488098144531 6166.5478515625 89.06581115722656 4405.08154296875 89.53144073486328 4098.27587890625 91.52755737304688 6562.75537109375 91.53309631347656 4617.41552734375 91.54530334472656 8897.009765625 91.55060577392578 9019.2509765625 91.55947875976562 13500.8896484375 91.5728988647461 9999.35546875 91.57933807373047 9952.287109375 91.58807373046875 7294.0 91.59426879882812 6757.3876953125 91.6016616821289 8334.3232421875 91.6060791015625 7606.375 91.63150024414062 10012.7412109375 91.6377944946289 7377.29052734375 91.65473937988281 6330.4248046875 91.65872955322266 5963.9853515625 91.68427276611328 5544.34228515625 91.70986938476562 5552.39453125 91.7151870727539 3879.69384765625 91.73607635498047 5037.72607421875 100.79612731933594 3523.66259765625 107.06210327148438 3755.36376953125 120.83534240722656 3922.282470703125 122.06116485595703 21395.0390625 127.85739135742188 6683.48193359375 127.87017822265625 8821.599609375 127.87689971923828 10088.09375 127.89183044433594 6644.3134765625 127.90938568115234 7268.62744140625 127.92378234863281 5361.611328125 127.93663787841797 6450.28466796875 127.94469451904297 4658.77978515625 127.95237731933594 6566.26806640625 127.9937744140625 6276.23779296875 128.00103759765625 4470.4208984375 128.03623962402344 5120.35693359375 128.0811309814453 4630.6142578125 131.0260467529297 4662.76953125 131.15281677246094 3771.13427734375 135.0316619873047 5589.21923828125 150.05613708496094 18680.01171875 166.00836181640625 6845.4794921875 166.05076599121094 1340683.5 166.0790252685547 7484.10009765625 166.08543395996094 6656.66796875 166.09127807617188 5028.03369140625 166.0987548828125 6005.36669921875 166.10446166992188 4830.60595703125 173.2797088623047 6585.640625 190.9961700439453 7797.455078125 191.01351928710938 12048.6904296875 191.0473175048828 9375.2314453125 191.06871032714844 8998.783203125 191.0910186767578 8895.9658203125 191.1160125732422 5719.658203125 191.148681640625 8016.79296875 191.1591796875 8251.306640625 191.22198486328125 8911.3359375 191.3020477294922 6740.5029296875 191.37646484375 4772.7421875 192.00062561035156 7029.19775390625 199.5183868408203 8347.814453125 200.39801025390625 6545.8466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676748 PEPMASS=389.098877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676748 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676748 SCANS=560 127.9200439453125 5471.099609375 127.94160461425781 8033.80908203125 127.96208190917969 8026.8720703125 127.98596954345703 7617.07177734375 128.0144500732422 7791.12255859375 128.02880859375 7440.79541015625 128.0516357421875 5231.0439453125 128.09286499023438 6284.69384765625 128.10226440429688 6394.9052734375 153.1109619140625 4601.859375 166.0505828857422 38376.5859375 168.0614776611328 3724.247314453125 173.3135223388672 4183.63134765625 191.06588745117188 4684.142578125 191.11289978027344 6574.77197265625 191.13189697265625 4802.63427734375 191.14842224121094 9963.03125 191.17222595214844 10767.51171875 191.1934356689453 5456.57861328125 191.21337890625 4187.99072265625 191.23190307617188 7964.31396484375 191.24789428710938 3842.187255859375 191.26158142089844 6540.85302734375 191.28042602539062 7246.67431640625 191.30039978027344 7233.99072265625 191.3559112548828 6052.548828125 191.3758544921875 7595.66162109375 191.4527587890625 6003.42138671875 192.01792907714844 5345.095703125 194.04547119140625 107544.375 195.43321228027344 4437.6396484375 199.51866149902344 5710.81787109375 200.40158081054688 7882.19091796875 206.49159240722656 7568.38818359375 230.130859375 5648.912109375 244.12762451171875 4978.646484375 261.3411865234375 6784.63525390625 270.76947021484375 7554.06787109375 273.6947326660156 3975.409423828125 279.1891174316406 3620.378173828125 282.4687805175781 4477.501953125 283.8615417480469 19608.033203125 284.88043212890625 4317.89990234375 312.8990173339844 3870.4912109375 316.0245666503906 5970.1123046875 316.0841369628906 6071.80517578125 316.2136535644531 4888.7900390625 341.20611572265625 6383.08056640625 341.3025207519531 13625.759765625 341.3413391113281 21762.23046875 341.3789367675781 5830.97265625 349.0201416015625 4859.01318359375 353.65692138671875 10887.01953125 353.7167663574219 5299.814453125 383.2585144042969 5085.6513671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676749 PEPMASS=411.080139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676749 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676749 SCANS=582 106.42701721191406 4093.4033203125 107.56770324707031 3209.537109375 110.30595397949219 3758.98193359375 117.31803131103516 3958.044677734375 127.8783187866211 4744.35546875 127.90296173095703 5532.6123046875 127.91786193847656 9861.765625 127.96182250976562 5233.2255859375 127.97913360595703 4365.17822265625 127.9961929321289 6085.0595703125 128.01319885253906 7874.00537109375 128.0437469482422 8756.71875 128.06459045410156 3745.438232421875 128.0770721435547 4615.0390625 128.1243438720703 4952.9794921875 131.0428924560547 5088.421875 131.14247131347656 3670.552978515625 135.72055053710938 3547.153564453125 138.2231903076172 4995.87255859375 161.83180236816406 4905.15478515625 166.050537109375 25644.560546875 167.25228881835938 7560.6416015625 168.97418212890625 8077.10302734375 190.99349975585938 5649.4638671875 191.0604248046875 5786.5322265625 191.0738525390625 10910.896484375 191.09568786621094 4849.56298828125 191.1208038330078 5758.08447265625 191.1504364013672 7271.02587890625 191.1870574951172 7550.32958984375 191.22488403320312 8849.357421875 191.28465270996094 6685.26220703125 191.2988739013672 4426.28369140625 191.37637329101562 5336.61376953125 191.4034881591797 3606.111083984375 192.01950073242188 5575.14404296875 194.04554748535156 52675.1875 199.51719665527344 5345.7978515625 200.40016174316406 9174.5244140625 206.48524475097656 5317.66748046875 213.95281982421875 4295.52099609375 216.0273895263672 45420.96484375 230.16824340820312 4804.7109375 254.90216064453125 3646.53759765625 261.3343811035156 8991.783203125 264.4093322753906 4534.3466796875 270.776611328125 6311.85546875 279.7344970703125 3998.31298828125 283.86370849609375 17371.462890625 289.1333312988281 4408.61376953125 290.0276184082031 29762.2265625 315.81732177734375 5589.15966796875 315.9846496582031 6461.2490234375 316.1953125 4631.701171875 316.2645568847656 4208.7451171875 316.4281311035156 4616.12451171875 341.33465576171875 12595.3759765625 341.3943176269531 27611.31640625 348.9981689453125 4659.4931640625 353.65814208984375 7940.8876953125 353.74310302734375 4400.41552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676750 PEPMASS=194.045273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676750 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676750 SCANS=546 51.616641998291016 4016.529296875 53.773193359375 6398.53466796875 53.77592086791992 8783.34765625 53.7784309387207 5365.15771484375 53.7878532409668 21567.990234375 53.79305648803711 7478.47216796875 53.79660415649414 12903.9248046875 53.79949951171875 35097.7578125 53.803749084472656 19878.912109375 53.80585479736328 14339.4326171875 53.81108093261719 17025.029296875 53.81313705444336 14756.7734375 53.81651306152344 6160.55224609375 53.81779098510742 8974.4384765625 53.82056427001953 11115.1650390625 53.82368469238281 19087.908203125 53.82624053955078 22798.59375 53.82991027832031 14644.5546875 53.83310317993164 24724.931640625 53.841033935546875 12085.9482421875 53.84677505493164 6832.3583984375 53.84828567504883 6284.50537109375 53.85063552856445 7998.955078125 53.854103088378906 17297.4296875 53.85689163208008 7317.1220703125 53.86004638671875 10518.4326171875 53.86573028564453 16319.05859375 53.868194580078125 7426.75390625 53.87192153930664 6678.74169921875 53.87488555908203 8195.4873046875 53.87720489501953 8465.232421875 53.88361358642578 12115.55078125 53.8863639831543 11760.08203125 53.89525604248047 7945.0205078125 53.897804260253906 7366.94921875 53.904075622558594 4478.96337890625 53.906551361083984 5192.42236328125 53.90933609008789 6574.80419921875 53.918006896972656 6699.810546875 56.55439376831055 3535.11474609375 57.521785736083984 3712.2783203125 59.95425796508789 4274.11865234375 64.81868743896484 4089.262451171875 69.0837631225586 12619.6474609375 69.10040283203125 20626.36328125 69.1078872680664 8857.51953125 69.11141204833984 9837.3828125 69.11492919921875 8803.681640625 69.12042236328125 7722.2607421875 69.12834167480469 6578.2451171875 69.13324737548828 12793.0048828125 69.14067077636719 13196.94140625 69.14656829833984 10562.951171875 69.15069580078125 3482.14111328125 69.16031646728516 7603.73681640625 69.16417694091797 3958.518310546875 69.16893768310547 5545.0361328125 69.176513671875 10466.9873046875 69.19346618652344 6747.8818359375 69.19654846191406 4579.3349609375 69.20032501220703 4572.5810546875 69.2136459350586 5146.22607421875 69.2168197631836 4936.92236328125 69.35204315185547 4442.658203125 70.965576171875 4925.23388671875 72.74591827392578 3831.469970703125 72.77700805664062 3942.202392578125 72.9931869506836 11359.2529296875 74.32869720458984 3730.4970703125 77.86402893066406 4860.5224609375 78.31060791015625 4168.28076171875 78.35763549804688 3969.626708984375 85.34088897705078 11109.35546875 85.34467315673828 4068.32666015625 88.66339874267578 4224.4541015625 91.96354675292969 4435.896484375 91.97020721435547 5699.958984375 91.99440002441406 13166.6015625 92.00434112548828 5167.541015625 92.01124572753906 5830.6904296875 92.01557159423828 5970.99267578125 92.02769470214844 6372.92529296875 92.04489135742188 15162.7734375 92.06385040283203 6505.505859375 92.07511901855469 10850.2763671875 92.08280181884766 5462.8642578125 92.09109497070312 6768.4111328125 92.1014633178711 5571.50146484375 92.11327362060547 5688.720703125 92.12701416015625 4292.64794921875 92.13867950439453 6269.876953125 92.16431427001953 7215.3017578125 92.19046783447266 5241.2060546875 95.08734130859375 3817.493408203125 102.9093246459961 3781.469970703125 122.06090545654297 8971.4873046875 128.48077392578125 8911.5869140625 128.5234375 7273.16796875 128.5364532470703 6115.46875 128.54510498046875 6006.814453125 128.5569610595703 4819.53564453125 128.59170532226562 11986.3515625 128.6348876953125 5262.66943359375 128.70230102539062 5145.74365234375 128.72781372070312 4585.669921875 131.8784942626953 3605.651123046875 137.45956420898438 3863.764404296875 139.09288024902344 3400.6689453125 139.09716796875 3446.410400390625 149.06326293945312 4722.43115234375 150.0562286376953 8081.8115234375 166.0507049560547 847431.5625 173.25987243652344 3831.681396484375 191.0056915283203 3636.897216796875 191.89967346191406 6663.24609375 191.91831970214844 11620.8740234375 191.95587158203125 6594.3662109375 191.9600830078125 6815.39013671875 191.9890899658203 12819.763671875 192.02256774902344 6396.17041015625 192.0612335205078 8201.880859375 192.08624267578125 11009.6962890625 192.10714721679688 8696.60546875 192.151611328125 4127.939453125 192.16627502441406 3857.291748046875 192.19134521484375 6137.3134765625 192.20797729492188 3904.961181640625 192.22544860839844 4248.59619140625 199.442138671875 5323.88671875 199.4932098388672 8917.771484375 200.2871856689453 3857.095703125 200.36856079101562 13939.1005859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676751 PEPMASS=389.098602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676751 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676751 SCANS=575 100.02217864990234 3878.135009765625 105.33537292480469 5229.43603515625 110.11943817138672 3993.886962890625 111.71925354003906 3959.111083984375 115.05250549316406 4560.4892578125 121.06002044677734 4462.27978515625 128.4954376220703 6289.025390625 128.5049591064453 7827.3095703125 128.5299835205078 7477.5078125 128.54458618164062 11510.5234375 128.56846618652344 4299.0126953125 128.58621215820312 6592.57177734375 128.62596130371094 5578.97802734375 155.74136352539062 3547.448974609375 159.04600524902344 3924.73095703125 166.0505828857422 34034.76953125 191.8293914794922 3949.711669921875 191.94349670410156 7590.5859375 191.98806762695312 13305.82421875 192.0172119140625 9759.6396484375 192.05755615234375 5463.07470703125 192.0929412841797 10420.265625 192.1112823486328 5668.2099609375 192.132568359375 3489.8017578125 192.1474609375 6512.486328125 192.17091369628906 7067.30712890625 192.2205810546875 5089.89599609375 192.252197265625 5503.19482421875 192.29872131347656 5168.32275390625 194.04539489746094 141368.171875 200.37049865722656 9393.54296875 261.3264465332031 7284.2998046875 270.74530029296875 6833.1201171875 273.6121520996094 5072.060546875 283.0502014160156 4594.60498046875 283.8631286621094 21119.279296875 309.9182434082031 5505.92724609375 317.35205078125 4944.34033203125 317.4130554199219 7094.96240234375 317.5641174316406 4837.4765625 317.6175231933594 4470.89208984375 341.31463623046875 8948.7626953125 341.3462829589844 23882.16015625 341.3890686035156 3625.533935546875 353.301513671875 5335.54296875 353.3567810058594 4267.3193359375 353.6226501464844 6608.4755859375 368.59722900390625 3692.392578125 395.7083435058594 4028.653564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676752 PEPMASS=411.079285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676752 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676752 SCANS=592 110.4361801147461 3325.890869140625 110.62216186523438 3897.303955078125 128.5033721923828 10113.8662109375 128.51353454589844 7175.880859375 128.52432250976562 10137.30859375 128.53317260742188 4783.01806640625 128.5428924560547 4904.28955078125 128.55941772460938 5985.01806640625 128.5663299560547 6445.8154296875 128.5772705078125 5826.42041015625 128.58740234375 6604.6396484375 128.63221740722656 8036.36474609375 128.67123413085938 3598.402587890625 166.05055236816406 27222.21484375 173.3005828857422 3778.51611328125 187.87832641601562 3734.706787109375 191.86798095703125 5865.4189453125 191.94223022460938 11928.2841796875 191.96156311035156 12681.69921875 191.9779815673828 5178.17822265625 192.01541137695312 8854.1552734375 192.04061889648438 10020.1201171875 192.05673217773438 7433.85205078125 192.09930419921875 11705.9365234375 192.17752075195312 11425.794921875 192.23915100097656 4480.1083984375 192.2533416748047 6118.48388671875 192.3297882080078 3760.786865234375 192.46958923339844 3943.904052734375 194.04554748535156 49217.99609375 200.36932373046875 6707.9404296875 216.02719116210938 43263.46875 217.17462158203125 3660.924072265625 245.17677307128906 3599.486328125 245.2027130126953 3740.3134765625 261.3139343261719 6165.95068359375 270.7791442871094 10232.6611328125 271.4470520019531 4217.98583984375 275.9798889160156 4071.521484375 280.7738037109375 3592.684814453125 283.86334228515625 22421.21875 290.02862548828125 16798.337890625 317.2844543457031 5741.93896484375 317.4487609863281 6295.73388671875 318.2359619140625 4324.43408203125 318.263916015625 3983.455078125 321.109130859375 4292.9267578125 341.3425598144531 25315.033203125 349.0293273925781 5250.8408203125 353.6707458496094 14377.7783203125 419.28167724609375 4652.2431640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676753 PEPMASS=194.045456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676753 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676753 SCANS=544 50.64155960083008 3768.428955078125 53.1375617980957 3528.96142578125 53.57570266723633 3835.333251953125 53.77815246582031 3788.115966796875 53.786476135253906 5247.13427734375 53.789459228515625 8688.8291015625 53.79336929321289 6467.7197265625 53.7978515625 17348.10546875 53.80049514770508 21965.1875 53.803550720214844 16512.951171875 53.809268951416016 27553.56640625 53.81168746948242 14125.7724609375 53.81416320800781 9163.4189453125 53.81737518310547 22221.4765625 53.820064544677734 23304.875 53.82355880737305 25840.037109375 53.82656478881836 18972.533203125 53.829341888427734 26815.90625 53.83185577392578 13096.8115234375 53.83359146118164 17188.25 53.83857345581055 7488.802734375 53.841285705566406 8118.39111328125 53.84682846069336 13700.4365234375 53.849117279052734 14164.6044921875 53.853057861328125 17720.578125 53.85883712768555 12210.5654296875 53.86051940917969 13618.6640625 53.86385726928711 11143.0048828125 53.86587142944336 11240.9912109375 53.869850158691406 11835.35546875 53.87276077270508 8422.861328125 53.875606536865234 6845.822265625 53.878292083740234 6330.09375 53.881107330322266 12898.970703125 53.88471603393555 8621.3291015625 53.88968276977539 5954.2490234375 53.89260482788086 15205.1640625 53.89616394042969 6868.77490234375 53.901336669921875 5964.84326171875 53.90412521362305 9840.8349609375 53.90755844116211 5368.99267578125 53.912742614746094 4510.48779296875 53.91582489013672 8090.55419921875 53.924381256103516 3805.833251953125 53.927490234375 5670.0009765625 59.971771240234375 5151.37255859375 62.4001579284668 4470.39453125 64.72856903076172 3943.321044921875 69.09822082519531 7729.11865234375 69.10243225097656 11163.1787109375 69.11088562011719 10778.3916015625 69.11463928222656 14180.365234375 69.11840057373047 6735.29541015625 69.12259674072266 14224.66796875 69.1279525756836 13230.9453125 69.1357421875 16573.060546875 69.13965606689453 15034.90234375 69.14632415771484 5689.841796875 69.15090942382812 8386.490234375 69.15303802490234 9352.9853515625 69.1583480834961 6461.0947265625 69.1688003540039 14605.8603515625 69.1742935180664 5329.4462890625 69.17562866210938 5333.95947265625 69.18614196777344 10270.076171875 69.1956558227539 5344.267578125 69.19862365722656 7916.0361328125 69.20314025878906 6457.345703125 69.21198272705078 5325.4287109375 69.21543884277344 6833.14990234375 69.22888946533203 4153.71923828125 69.2326889038086 5471.33154296875 83.03284454345703 4625.99853515625 84.1646728515625 4492.2568359375 85.3388900756836 13143.015625 91.9832534790039 4809.4423828125 91.99111938476562 8668.9658203125 92.00969696044922 10151.6328125 92.01592254638672 8064.01708984375 92.0222396850586 12122.376953125 92.03105926513672 9075.1181640625 92.03658294677734 7138.09814453125 92.0423355102539 9733.97265625 92.04767608642578 8441.76171875 92.06391906738281 6875.2890625 92.06784057617188 5955.134765625 92.09347534179688 13122.2138671875 92.11904907226562 8726.7802734375 92.13356018066406 4995.19287109375 92.1391372680664 4611.81884765625 92.15961456298828 5233.4521484375 92.17344665527344 4500.29541015625 107.52812957763672 3633.70068359375 110.37539672851562 3802.596435546875 117.64954376220703 3875.412109375 122.06110382080078 11900.248046875 128.4967498779297 7665.66357421875 128.5187530517578 11316.7255859375 128.54014587402344 8122.02783203125 128.59214782714844 11295.123046875 128.6016082763672 3445.4619140625 128.63587951660156 8116.2978515625 128.6836395263672 4783.77783203125 143.32235717773438 4548.91796875 150.05567932128906 6736.1416015625 157.2036895751953 6454.08984375 161.23416137695312 3968.996337890625 166.0507354736328 871494.1875 175.61915588378906 4567.8984375 191.94216918945312 8034.6396484375 191.9625701904297 8599.111328125 191.9801788330078 7735.71826171875 192.00485229492188 9041.3818359375 192.01937866210938 7416.49560546875 192.0482177734375 8112.7958984375 192.05686950683594 7868.9951171875 192.08279418945312 5474.0869140625 192.1039581298828 5407.5205078125 192.1153106689453 9429.83984375 192.17662048339844 5733.51904296875 192.19424438476562 9127.25390625 192.26663208007812 5563.302734375 192.27920532226562 6190.5947265625 192.34071350097656 5247.6162109375 199.4742889404297 8803.66015625 199.5960693359375 3974.953369140625 200.35353088378906 9480.0009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676754 PEPMASS=389.097839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676754 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676754 SCANS=569 96.09623718261719 3989.802734375 107.36933898925781 3821.6904296875 112.15088653564453 4065.511962890625 115.2882080078125 3762.880126953125 128.484375 4387.974609375 128.4973602294922 4100.44384765625 128.528076171875 5746.08740234375 128.5405731201172 7689.25244140625 128.55934143066406 4367.50732421875 128.56663513183594 7392.84521484375 128.5773162841797 5720.5673828125 128.5875701904297 6970.29443359375 128.62257385253906 5632.666015625 128.63470458984375 4778.93212890625 128.64764404296875 7090.79638671875 128.66392517089844 7254.1005859375 128.7046661376953 5490.732421875 129.01373291015625 3484.616943359375 134.41287231445312 3928.003173828125 157.1682586669922 5126.2822265625 166.05111694335938 39289.50390625 173.2793731689453 4674.9140625 188.22689819335938 3477.95703125 191.9718475341797 6042.57470703125 191.9987335205078 15131.69140625 192.01315307617188 8926.6298828125 192.04713439941406 9858.8994140625 192.06500244140625 8702.6513671875 192.08438110351562 9964.361328125 192.14344787597656 12239.0751953125 192.169189453125 6954.28369140625 192.20042419433594 8444.9169921875 192.22105407714844 9625.134765625 192.247314453125 8056.91796875 192.2998809814453 7479.10009765625 192.478271484375 4104.01806640625 194.04554748535156 132916.859375 199.47427368164062 5642.3388671875 200.3535919189453 10106.404296875 206.4792938232422 6896.72998046875 261.3237609863281 5753.05322265625 270.7482604980469 11865.0703125 273.60809326171875 5446.5556640625 281.9905700683594 4903.6640625 282.3397216796875 4289.265625 282.7860412597656 3874.18505859375 283.8629150390625 17172.4765625 299.5343017578125 4109.6474609375 317.3613586425781 4683.7548828125 317.41009521484375 5383.95751953125 317.4427795410156 5824.3076171875 317.5165710449219 5862.52099609375 341.3105773925781 36700.5 341.41888427734375 5823.32275390625 353.6286315917969 13998.51953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676755 PEPMASS=411.079712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676755 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676755 SCANS=578 105.47545623779297 3909.35107421875 108.3253173828125 4331.24365234375 109.91480255126953 3951.612060546875 112.96833801269531 3997.7080078125 125.43547058105469 3965.408935546875 128.51890563964844 3681.38671875 128.53665161132812 6559.05908203125 128.56512451171875 7901.63232421875 128.5739288330078 7662.62744140625 128.60890197753906 6645.2802734375 128.62928771972656 6734.2607421875 128.65509033203125 6026.939453125 128.67422485351562 6229.41748046875 128.6908721923828 3977.180908203125 128.7073516845703 3790.871337890625 128.75155639648438 4505.9521484375 142.23873901367188 3988.037109375 157.12677001953125 5043.458984375 166.0500946044922 19495.2421875 167.24940490722656 4833.59765625 191.9324951171875 4346.16357421875 192.00006103515625 10270.5419921875 192.0426788330078 7965.765625 192.06671142578125 8450.1259765625 192.09732055664062 6592.7568359375 192.12489318847656 7159.005859375 192.163330078125 10804.244140625 192.18350219726562 5052.39697265625 192.22068786621094 5365.45263671875 192.25022888183594 5933.6416015625 192.27215576171875 7866.00537109375 192.33206176757812 3723.2021484375 192.34779357910156 8428.8779296875 194.0452880859375 36574.43359375 194.36831665039062 4222.19091796875 199.47698974609375 6240.93359375 200.35643005371094 11509.4453125 206.4801483154297 6337.88916015625 216.0277862548828 25207.126953125 261.2001647949219 3467.720947265625 261.3285827636719 8201.7734375 265.6819763183594 3975.96630859375 270.66912841796875 7299.90087890625 270.74017333984375 5167.4814453125 273.6106872558594 5838.8232421875 279.4455871582031 4889.02490234375 279.63153076171875 4043.138916015625 283.86224365234375 15915.7587890625 317.6448059082031 6831.9931640625 341.3122253417969 20404.5 353.5242919921875 7118.54833984375 353.6268615722656 7586.5751953125 367.2668762207031 3937.669921875 424.5231018066406 3931.755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676756 PEPMASS=194.045746 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676756 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676756 SCANS=559 54.50947570800781 9577.7314453125 54.51221466064453 14447.255859375 54.51702880859375 7496.6005859375 54.52098846435547 19078.263671875 54.5239372253418 30694.61328125 54.52851486206055 13305.6669921875 54.53168487548828 8125.6650390625 54.53633117675781 27038.3515625 54.53923034667969 16728.76171875 54.545005798339844 29642.751953125 54.54829788208008 9597.8203125 54.55012130737305 15158.423828125 54.55238342285156 12578.6953125 54.557857513427734 13356.6787109375 54.56037902832031 13418.3359375 54.56379318237305 9384.0556640625 54.56918716430664 16598.68359375 54.5725212097168 4862.44384765625 54.5766487121582 8096.50146484375 54.579246520996094 13777.435546875 54.58091735839844 12032.5859375 54.5835075378418 4041.576904296875 54.59053421020508 9916.4912109375 54.5930061340332 16239.037109375 54.595272064208984 6993.0322265625 54.597679138183594 6966.16064453125 54.60212707519531 7976.92919921875 54.60481262207031 13049.6513671875 54.61655044555664 11890.8916015625 54.61879348754883 5694.72412109375 54.62149429321289 5716.203125 54.62812042236328 7407.21484375 54.63055419921875 4338.31591796875 54.64009094238281 4623.8193359375 54.6419677734375 4069.122802734375 55.58504867553711 3519.1826171875 70.02306365966797 7729.5087890625 70.02781677246094 15006.1728515625 70.03115844726562 10904.521484375 70.03398132324219 6351.7451171875 70.0391616821289 5658.4130859375 70.04595947265625 18291.931640625 70.0522689819336 8620.28515625 70.05875396728516 16537.3359375 70.06342315673828 6837.90966796875 70.06590270996094 5049.68603515625 70.0698471069336 4845.15625 70.07353973388672 6238.90380859375 70.07686614990234 10676.9365234375 70.08116149902344 7784.43896484375 70.08667755126953 6016.14404296875 70.09419250488281 14713.296875 70.10386657714844 4557.84423828125 70.1113052368164 13345.1005859375 70.12860870361328 10807.19140625 70.14542388916016 6784.287109375 70.1632308959961 5376.54541015625 72.99331665039062 21729.525390625 78.89100646972656 3671.427734375 84.36573791503906 3713.0625 85.3014907836914 15899.533203125 85.30829620361328 4106.8330078125 87.05391693115234 4658.3134765625 93.22286224365234 5480.640625 93.22895812988281 8151.22314453125 93.24983215332031 12683.4794921875 93.25399780273438 12898.357421875 93.26416015625 7095.1357421875 93.2715072631836 10834.61328125 93.28954315185547 7031.18896484375 93.29820251464844 5078.7841796875 93.30599212646484 5195.19775390625 93.32475280761719 7878.38818359375 93.33267974853516 6767.5009765625 93.35153198242188 7500.00146484375 93.37799835205078 4974.65771484375 98.19124603271484 4464.95361328125 104.62348175048828 3869.59814453125 122.0614242553711 79917.578125 122.38803100585938 3734.902099609375 129.7430877685547 3824.74658203125 130.19686889648438 5673.740234375 130.23818969726562 10748.857421875 130.2567901611328 6731.46240234375 130.2786102294922 4589.8388671875 130.28604125976562 5963.10595703125 130.2923583984375 6567.65478515625 130.3218536376953 6980.92138671875 130.3462677001953 5655.72119140625 130.35545349121094 3896.640869140625 130.36279296875 4000.3544921875 131.1599578857422 4860.45849609375 135.0326690673828 14170.2998046875 137.14842224121094 3818.168212890625 150.05615234375 69944.8515625 161.5107879638672 4911.9248046875 165.43434143066406 6067.68896484375 165.78250122070312 5739.7197265625 165.7877197265625 4267.89794921875 165.82144165039062 6830.111328125 165.86634826660156 6574.99267578125 165.87098693847656 4004.560546875 165.89878845214844 10081.08203125 165.904052734375 5950.72216796875 165.9244842529297 10644.466796875 165.93038940429688 8308.048828125 165.9369354248047 9074.298828125 165.94386291503906 12040.783203125 165.94984436035156 10123.259765625 165.9562530517578 10562.498046875 165.96340942382812 15916.283203125 165.96878051757812 11219.98046875 165.97572326660156 13635.5615234375 165.9827117919922 19567.259765625 165.98855590820312 16058.74609375 165.99522399902344 18449.337890625 166.00193786621094 24190.1796875 166.0081024169922 23261.091796875 166.0149383544922 29831.802734375 166.02088928222656 26598.197265625 166.02728271484375 24956.486328125 166.0509490966797 4788653.0 166.0729522705078 25892.2109375 166.07936096191406 29749.291015625 166.08554077148438 25624.7890625 166.09237670898438 26042.625 166.0982208251953 19406.5703125 166.10548400878906 23539.734375 166.1112823486328 16371.5400390625 166.11814880371094 16951.236328125 166.12452697753906 15110.5546875 166.1312255859375 15527.6953125 166.13751220703125 12726.3974609375 166.14398193359375 12136.2861328125 166.15036010742188 10158.859375 166.1569061279297 9632.4130859375 166.1700897216797 10486.619140625 166.1762237548828 8195.9501953125 166.1963653564453 10071.5859375 166.2156982421875 8857.537109375 166.22032165527344 5096.1259765625 166.22857666015625 8573.0869140625 166.23382568359375 4600.611328125 166.2676544189453 6857.31689453125 166.2729949951172 4135.853515625 167.11976623535156 6024.0390625 171.0860595703125 5148.87548828125 179.84542846679688 3597.637451171875 183.98236083984375 4923.63525390625 192.19741821289062 6168.5068359375 194.5386505126953 11086.357421875 194.55189514160156 8062.42138671875 194.570068359375 5315.03271484375 194.58154296875 4780.7255859375 194.6194610595703 11747.40625 194.64532470703125 7024.6884765625 194.68589782714844 8078.88232421875 194.71009826660156 5720.43212890625 194.7305145263672 6112.73388671875 194.76220703125 8541.20703125 194.79222106933594 4984.95458984375 199.26513671875 7521.04052734375 200.10118103027344 9429.1982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676757 PEPMASS=389.098969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676757 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676757 SCANS=565 95.19512176513672 4369.71630859375 102.65826416015625 4251.32568359375 112.44038391113281 5423.845703125 114.44358825683594 3662.5400390625 130.17315673828125 3999.711181640625 130.2032928466797 4344.36767578125 130.21621704101562 7313.2275390625 130.2299346923828 8746.873046875 130.24530029296875 6977.8662109375 130.26731872558594 4601.48193359375 130.2772674560547 7832.10595703125 130.28627014160156 5812.25341796875 130.3141632080078 9461.1943359375 130.3577423095703 6079.67529296875 130.4002685546875 4304.7275390625 131.1876220703125 7069.775390625 134.2581787109375 3429.471435546875 138.28245544433594 3334.275146484375 141.9571990966797 3802.86669921875 148.11355590820312 4341.775390625 148.4660186767578 3962.95751953125 157.36715698242188 3949.070068359375 165.27188110351562 3857.437744140625 165.96592712402344 4294.99072265625 166.05093383789062 77056.3828125 167.11224365234375 4400.88916015625 171.0811309814453 5068.3046875 192.23681640625 9844.7939453125 194.04580688476562 248213.765625 194.52960205078125 11696.7568359375 194.54981994628906 8176.41162109375 194.5736541748047 7542.189453125 194.60910034179688 9704.998046875 194.6727294921875 9486.0185546875 194.75250244140625 11051.3486328125 194.83169555664062 4723.2177734375 194.90423583984375 3960.417236328125 197.5940399169922 3534.298828125 200.09913635253906 9990.5361328125 206.31602478027344 4628.0078125 219.19154357910156 4080.4404296875 261.10009765625 3880.913330078125 261.11358642578125 4558.29638671875 271.08404541015625 10856.4091796875 281.6889953613281 4074.0751953125 283.8631286621094 17181.177734375 321.5371398925781 8813.3759765625 321.6172790527344 4785.5234375 321.6949462890625 7554.96142578125 321.7527770996094 4479.4990234375 321.8058166503906 4103.7216796875 321.99090576171875 4066.931640625 341.05426025390625 8192.1796875 341.1829833984375 4304.91796875 341.236083984375 27834.66796875 341.29095458984375 4954.80322265625 346.3488464355469 3773.23828125 351.7279968261719 3999.7431640625 354.0700378417969 11887.9248046875 373.0135192871094 3894.619384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676758 PEPMASS=411.080658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676758 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676758 SCANS=553 101.2496109008789 3968.711181640625 127.68839263916016 3578.40234375 130.24197387695312 6874.84423828125 130.25277709960938 7451.07177734375 130.26251220703125 6650.39599609375 130.28121948242188 4572.6796875 130.29566955566406 4297.1640625 130.3062744140625 4318.20458984375 130.32864379882812 6772.0419921875 130.3729705810547 6758.5927734375 131.20274353027344 4826.39013671875 138.11337280273438 4427.82568359375 165.9438018798828 3974.352783203125 166.05050659179688 32859.02734375 177.3775634765625 3459.468505859375 184.56532287597656 3862.92529296875 192.2603759765625 8093.86376953125 194.04595947265625 46638.484375 194.5139617919922 5741.490234375 194.53701782226562 7516.31103515625 194.55984497070312 12057.7802734375 194.57931518554688 4936.89501953125 194.58657836914062 5829.6962890625 194.60777282714844 8067.13916015625 194.63548278808594 9781.1962890625 194.6958465576172 9975.10546875 194.71876525878906 4932.92041015625 194.74571228027344 5571.73779296875 194.77371215820312 8331.4052734375 194.82269287109375 4935.1318359375 194.85165405273438 5187.53466796875 194.93435668945312 5007.89892578125 199.26766967773438 5608.2529296875 200.10116577148438 8849.7880859375 206.31532287597656 6047.2861328125 214.22128295898438 4691.7783203125 216.02813720703125 29973.646484375 222.08482360839844 3822.338134765625 261.1160888671875 7329.93359375 271.1200866699219 9508.392578125 281.25262451171875 4003.751953125 283.86279296875 14833.0361328125 309.102783203125 4655.46484375 313.79107666015625 3627.980224609375 321.517822265625 4208.88916015625 321.6472473144531 3950.66259765625 321.7293395996094 4895.03662109375 321.8505554199219 6546.36279296875 341.04931640625 9976.5029296875 341.1592102050781 6641.80419921875 341.2034606933594 26518.876953125 341.2482604980469 4451.56298828125 349.1318054199219 6327.0673828125 354.11651611328125 9821.259765625 369.0365295410156 4385.85107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676759 PEPMASS=194.045761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676759 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676759 SCANS=574 54.55290985107422 6239.8212890625 54.556243896484375 15909.6728515625 54.55864334106445 7367.9189453125 54.56449890136719 11635.3427734375 54.568111419677734 32134.99609375 54.57353210449219 13939.912109375 54.575443267822266 6795.7294921875 54.580291748046875 25528.91796875 54.58604049682617 20782.58984375 54.588409423828125 20546.11328125 54.591365814208984 13237.0322265625 54.59640121459961 9237.60546875 54.598819732666016 17227.53125 54.60127258300781 16366.71875 54.604251861572266 14475.2548828125 54.60655212402344 7049.23583984375 54.6112174987793 10284.9326171875 54.6131477355957 8294.095703125 54.61614990234375 12761.8759765625 54.62107467651367 6165.02099609375 54.62502670288086 21060.919921875 54.631500244140625 6087.17431640625 54.63302230834961 5292.8701171875 54.636695861816406 22273.646484375 54.643619537353516 3414.510986328125 54.64480209350586 3426.792724609375 54.648433685302734 18397.103515625 54.652584075927734 4973.4931640625 54.660186767578125 12558.5537109375 54.67203903198242 10566.6630859375 54.68367385864258 5623.85791015625 57.82390594482422 4437.6875 63.99705505371094 4107.99560546875 65.7546615600586 5061.140625 65.90367126464844 4431.14697265625 66.86248779296875 4065.240966796875 70.066650390625 5480.927734375 70.07080078125 5690.91796875 70.08415222167969 12385.296875 70.08766174316406 14616.615234375 70.10118865966797 12509.013671875 70.10408782958984 20138.755859375 70.11121368408203 13288.052734375 70.11538696289062 6265.16943359375 70.11845397949219 6319.8251953125 70.12564086914062 8259.634765625 70.12939453125 11427.279296875 70.13719940185547 8809.8408203125 70.14483642578125 6787.27880859375 70.15045928955078 9722.6884765625 70.15485382080078 10713.8154296875 70.16365814208984 5370.86181640625 70.16761016845703 12953.4326171875 70.17257690429688 3722.265380859375 70.17643737792969 4209.544921875 70.18488311767578 9758.2216796875 70.20169830322266 8383.720703125 70.2183609008789 5716.14990234375 72.99344635009766 10319.0849609375 75.87738800048828 3782.247314453125 79.70909881591797 3667.19775390625 84.3161392211914 4321.48876953125 85.29410552978516 3809.356201171875 85.30030059814453 10545.2265625 85.31443786621094 3884.593994140625 88.5666732788086 5522.19580078125 93.29862976074219 3821.820556640625 93.303955078125 9792.451171875 93.3294448852539 17754.125 93.3409194946289 6061.82373046875 93.36183166503906 7699.85400390625 93.36829376220703 4554.61767578125 93.38068389892578 9620.87890625 93.392333984375 4504.7998046875 93.400390625 8544.6572265625 93.40599060058594 6543.88671875 93.413818359375 4737.95361328125 93.42670440673828 6836.31884765625 93.4314956665039 4835.01904296875 93.44137573242188 3850.603759765625 93.44649505615234 5166.353515625 93.46588134765625 4579.79345703125 94.66812133789062 3738.24462890625 102.38409423828125 3733.980224609375 120.04632568359375 4542.56298828125 122.06141662597656 76218.4140625 130.3016357421875 7242.04736328125 130.34393310546875 13618.96875 130.36248779296875 5873.017578125 130.3887176513672 7187.5087890625 130.4026641845703 5490.107421875 130.42835998535156 5310.28125 130.4387969970703 6221.58251953125 130.4702606201172 3794.521240234375 130.48353576660156 5071.00146484375 135.03306579589844 12505.78515625 150.05625915527344 70202.859375 165.84719848632812 6566.72265625 165.8523406982422 5951.33740234375 165.86651611328125 6591.375 165.8715057373047 5011.2890625 165.88577270507812 8004.4150390625 165.89195251464844 6888.6240234375 165.89805603027344 5719.5283203125 165.9119110107422 11276.4716796875 165.9246826171875 10873.009765625 165.92959594726562 6930.59130859375 165.9376678466797 13875.923828125 165.95004272460938 10962.990234375 165.95655822753906 12035.12890625 165.9629669189453 12885.8447265625 165.96963500976562 14748.2265625 165.97564697265625 13463.1962890625 165.98233032226562 16285.9453125 165.98924255371094 21788.46875 165.99453735351562 16619.763671875 166.0021209716797 25189.783203125 166.00784301757812 21888.2265625 166.0146942138672 26827.642578125 166.02145385742188 32950.375 166.02638244628906 21759.517578125 166.05104064941406 4871647.0 166.07339477539062 30020.939453125 166.07901000976562 27134.966796875 166.08580017089844 28732.767578125 166.09239196777344 27815.822265625 166.0983428955078 20837.6640625 166.1053009033203 22004.525390625 166.11135864257812 16871.236328125 166.11817932128906 17620.6484375 166.12461853027344 16047.9609375 166.13108825683594 14223.1953125 166.13717651367188 11414.17578125 166.144287109375 13696.7099609375 166.1501007080078 10010.7216796875 166.1573486328125 13163.4736328125 166.16229248046875 7900.33349609375 166.1702880859375 10630.9169921875 166.17550659179688 6690.298828125 166.18333435058594 11035.3359375 166.1881561279297 6311.61474609375 166.20909118652344 8104.939453125 166.2151641845703 6650.30322265625 166.22166442871094 6983.09765625 166.25460815429688 7868.74853515625 166.25978088378906 4003.650390625 166.27410888671875 7869.24755859375 173.49581909179688 5175.24755859375 181.25332641601562 4015.604736328125 192.23760986328125 8356.5751953125 194.69142150878906 10549.4052734375 194.70703125 9240.705078125 194.77508544921875 10429.326171875 194.83963012695312 7827.9794921875 194.86705017089844 8902.2705078125 194.94598388671875 6057.9873046875 194.99575805664062 5545.7646484375 199.2753448486328 5738.7294921875 200.0994110107422 11555.9599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676760 PEPMASS=389.09906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676760 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676760 SCANS=555 106.4073257446289 3957.941650390625 117.13272094726562 4067.986328125 122.0616455078125 6351.2685546875 123.34819030761719 4586.267578125 130.335693359375 9465.3359375 130.35765075683594 5703.91259765625 130.37948608398438 5288.5 130.41529846191406 7527.7255859375 130.4435577392578 10560.6240234375 130.4517059326172 4312.7119140625 130.46597290039062 6514.1669921875 130.4817352294922 4652.88818359375 130.5267333984375 4555.41845703125 130.53343200683594 5083.560546875 166.05105590820312 108172.765625 167.1140899658203 3859.273193359375 167.6826934814453 4205.77197265625 194.0457305908203 381513.75 194.6151885986328 4362.548828125 194.68447875976562 10100.3095703125 194.71983337402344 6727.6845703125 194.7698974609375 7035.7958984375 194.80030822753906 7248.208984375 194.82518005371094 9424.5751953125 194.85028076171875 11891.556640625 194.87155151367188 6921.31640625 194.91322326660156 6677.828125 194.9410858154297 3836.458984375 194.99977111816406 7281.3076171875 195.0208282470703 5106.39697265625 195.16177368164062 4618.943359375 199.27203369140625 6976.60009765625 200.09800720214844 7660.62060546875 201.26657104492188 4318.20654296875 206.31961059570312 7579.83056640625 234.40817260742188 4188.78125 261.12396240234375 7305.40283203125 271.0184020996094 6839.9619140625 271.0757751464844 5528.53173828125 273.6133117675781 5214.1005859375 281.60308837890625 3959.166015625 283.8626708984375 19019.87890625 290.8003845214844 4437.47705078125 321.80169677734375 5341.85546875 321.9687805175781 6321.8623046875 322.0280456542969 5541.45556640625 322.20733642578125 4298.01953125 341.05926513671875 11366.7197265625 341.1125793457031 6487.42724609375 341.21630859375 26829.693359375 341.328125 6698.53369140625 353.9775085449219 7954.8173828125 354.0582275390625 6275.90234375 354.08514404296875 5086.63525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676761 PEPMASS=411.080963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676761 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676761 SCANS=575 102.6603012084961 4308.29833984375 108.59752655029297 4136.591796875 120.71505737304688 3733.46826171875 123.710205078125 3596.175537109375 130.27198791503906 4949.95849609375 130.317138671875 8430.1044921875 130.34873962402344 5595.02880859375 130.35946655273438 6705.71044921875 130.36956787109375 10441.5 130.40341186523438 6639.263671875 130.4138641357422 7002.4609375 130.45701599121094 5621.76708984375 130.4823760986328 6509.28857421875 130.49407958984375 4033.218017578125 131.1884307861328 4970.2890625 138.29029846191406 3705.08203125 166.05076599121094 36522.828125 173.49612426757812 5343.78466796875 191.0718994140625 7620.275390625 191.0904083251953 14535.736328125 191.10874938964844 16430.626953125 191.12661743164062 14472.2783203125 191.13951110839844 10325.6572265625 192.2412109375 7223.66845703125 194.04562377929688 69594.8359375 194.64273071289062 6153.1552734375 194.66455078125 6657.802734375 194.720703125 12859.3115234375 194.75340270996094 5210.05224609375 194.7726287841797 7312.66015625 194.8191680908203 10321.33984375 194.92684936523438 9497.6572265625 194.94284057617188 6268.84521484375 200.0972137451172 8499.4521484375 206.1045684814453 3778.995849609375 206.31239318847656 4971.5390625 214.19375610351562 4475.25244140625 216.0278778076172 57949.19921875 234.72323608398438 4878.20361328125 261.1183776855469 7025.50537109375 271.085693359375 9814.5625 273.6128845214844 4435.67041015625 278.65679931640625 4510.78076171875 283.0160217285156 4102.76708984375 283.8637390136719 16705.095703125 289.26446533203125 4474.10693359375 319.1374816894531 4741.83251953125 321.1020812988281 3923.53662109375 321.90667724609375 5030.86083984375 321.9678955078125 4763.8525390625 322.0897216796875 6860.15771484375 322.19158935546875 4403.5302734375 341.04779052734375 8741.1044921875 341.1621398925781 5389.38916015625 341.2138977050781 26189.310546875 345.31207275390625 4635.548828125 349.1643371582031 5232.31591796875 354.0738220214844 11550.1982421875 419.8077697753906 4719.07421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676762 PEPMASS=194.045776 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676762 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676762 SCANS=541 54.55173110961914 4333.53271484375 54.55760955810547 7717.4384765625 54.560420989990234 7403.47314453125 54.563262939453125 6859.00634765625 54.56604766845703 15584.5341796875 54.56904983520508 21663.22265625 54.571895599365234 12625.4384765625 54.57730484008789 28216.64453125 54.582000732421875 20655.470703125 54.58582305908203 12526.515625 54.589599609375 23261.25 54.59299850463867 12520.001953125 54.59563064575195 16595.826171875 54.59830093383789 13529.794921875 54.603302001953125 16164.51953125 54.60603332519531 19210.06640625 54.60889434814453 14251.9228515625 54.61164855957031 11082.927734375 54.6150016784668 12408.67578125 54.619537353515625 6581.73193359375 54.622825622558594 8175.166015625 54.62681198120117 8505.931640625 54.62959289550781 16797.810546875 54.63236999511719 6761.79052734375 54.638511657714844 4937.97900390625 54.64146041870117 19125.478515625 54.64439392089844 9199.5087890625 54.64787292480469 4366.79443359375 54.64986038208008 5101.57177734375 54.65302276611328 14477.5634765625 54.6558723449707 9503.1591796875 54.65910720825195 6190.580078125 54.6614875793457 3942.454833984375 54.664791107177734 13399.4658203125 54.667755126953125 9453.4345703125 54.67673873901367 8618.6962890625 54.688232421875 6540.9736328125 67.60753631591797 3974.015625 70.08085632324219 5018.4150390625 70.08513641357422 9004.2890625 70.08910369873047 10247.1513671875 70.09712982177734 13102.150390625 70.10166931152344 13953.455078125 70.10476684570312 11032.7802734375 70.11054992675781 9485.8916015625 70.11487579345703 16937.1796875 70.12347412109375 10780.7783203125 70.1278305053711 6780.0009765625 70.13450622558594 15557.9404296875 70.13941955566406 6090.0166015625 70.15138244628906 8907.45703125 70.15693664550781 7753.8203125 70.16402435302734 4224.88525390625 70.16961669921875 8223.1943359375 70.17353820800781 13163.990234375 70.1775131225586 4607.21728515625 70.18705749511719 5562.8623046875 70.19052124023438 10039.658203125 70.2079086303711 7988.69287109375 81.8045654296875 4255.87158203125 85.30533599853516 9209.7197265625 85.31909942626953 7916.7333984375 88.53498077392578 3581.455078125 93.30533599853516 4092.375732421875 93.3123550415039 6025.7900390625 93.323974609375 10314.712890625 93.33028411865234 8866.6669921875 93.3372802734375 10628.4345703125 93.34412384033203 5818.2158203125 93.35002899169922 9528.6181640625 93.35821533203125 9623.3779296875 93.37396240234375 9397.912109375 93.38236999511719 5389.037109375 93.40874481201172 8947.2607421875 93.42869567871094 9037.35546875 93.43508911132812 6770.68701171875 93.45569610595703 7074.095703125 93.46035766601562 6515.513671875 99.38627624511719 3902.452880859375 108.06198120117188 4116.48193359375 122.06144714355469 50244.90625 127.60808563232422 3870.11328125 128.5303955078125 3890.8974609375 130.32806396484375 4313.09375 130.3381805419922 5574.552734375 130.35482788085938 9333.3984375 130.3752899169922 6633.9365234375 130.3815155029297 5110.79541015625 130.39202880859375 3680.003662109375 130.399169921875 6762.5732421875 130.4136199951172 6849.57275390625 130.43325805664062 6466.85791015625 130.44740295410156 5626.9853515625 130.46189880371094 8770.890625 130.49143981933594 6416.5791015625 130.5045928955078 4648.76171875 131.193603515625 4254.80419921875 135.03334045410156 11249.9619140625 147.06307983398438 3748.317626953125 150.05628967285156 52539.296875 159.04537963867188 3572.90673828125 160.4521026611328 3653.927734375 164.59490966796875 3750.403076171875 165.93731689453125 7074.08642578125 165.94300842285156 5639.7109375 165.9502716064453 7544.296875 165.9566192626953 9080.5517578125 165.9626007080078 7330.5693359375 165.9695281982422 9475.919921875 165.97592163085938 10958.4931640625 165.9827423095703 12171.1513671875 165.98828125 11403.705078125 165.99563598632812 15766.4521484375 166.001220703125 13032.30078125 166.00857543945312 19363.31640625 166.01422119140625 16396.9453125 166.0215606689453 24815.30078125 166.02676391601562 16715.78125 166.05104064941406 3497865.25 166.07347106933594 17321.322265625 166.07911682128906 18872.626953125 166.08599853515625 22159.654296875 166.09190368652344 17066.1640625 166.098876953125 16870.482421875 166.10494995117188 13149.6962890625 166.1117706298828 14818.1181640625 166.1182403564453 13642.2392578125 166.13140869140625 11933.400390625 166.1380157470703 11270.5810546875 166.1510467529297 10534.8740234375 166.15602111816406 6480.76123046875 181.62136840820312 4353.2939453125 192.2488555908203 7185.28759765625 194.71116638183594 10580.0966796875 194.75022888183594 7687.7431640625 194.77618408203125 8659.1044921875 194.78622436523438 7831.3642578125 194.83209228515625 6392.60205078125 194.8510284423828 8949.6298828125 194.8809051513672 9803.7392578125 194.906982421875 8067.20703125 194.93202209472656 6964.2421875 194.96168518066406 6867.134765625 194.9847412109375 4958.216796875 195.06141662597656 5745.14697265625 199.26670837402344 5928.6982421875 200.0929718017578 7422.556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676763 PEPMASS=389.099152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676763 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676763 SCANS=553 105.57418060302734 4406.58642578125 107.5965805053711 4790.86572265625 119.88362121582031 3452.984375 129.04470825195312 4022.829833984375 130.3156280517578 5157.10693359375 130.3290252685547 7289.00732421875 130.33901977539062 6283.28857421875 130.3501739501953 6329.09375 130.36837768554688 6551.18505859375 130.38543701171875 5377.12158203125 130.3927001953125 6513.955078125 130.4163818359375 6375.99853515625 130.46090698242188 6226.56884765625 130.5038299560547 4332.7373046875 141.40603637695312 4417.22705078125 166.05108642578125 150024.5625 192.2470245361328 7080.20361328125 193.13339233398438 4690.89013671875 194.04586791992188 532936.875 194.663818359375 8226.048828125 194.68711853027344 15734.2998046875 194.7389373779297 7733.91650390625 194.76849365234375 10906.0859375 194.78599548339844 7217.7265625 194.830078125 6316.5146484375 194.84840393066406 4365.2724609375 194.8783721923828 4989.912109375 194.90858459472656 7306.39697265625 194.98916625976562 4696.46630859375 198.0614013671875 4101.4130859375 199.267822265625 9676.1611328125 200.0966339111328 9123.0400390625 201.86244201660156 3374.143798828125 201.87669372558594 4132.05126953125 206.3135528564453 6352.82568359375 219.23590087890625 3846.12548828125 261.11553955078125 8633.9423828125 271.097412109375 11378.5947265625 273.74444580078125 4618.5 283.5727844238281 4166.31640625 283.8641662597656 22054.28515625 283.95526123046875 4402.951171875 308.4410705566406 5006.1484375 321.7867431640625 4944.2900390625 321.84295654296875 4069.998779296875 321.9638671875 5488.01611328125 341.04644775390625 12582.177734375 341.2288818359375 28121.76953125 341.33978271484375 5553.13037109375 354.079833984375 7791.09033203125 384.5321044921875 4077.96142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676764 PEPMASS=411.080383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxy_hippuric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxy_hippuric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1C(=O)NCC(=O)O)O INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N PUBMED=151012.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676764 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676764 SCANS=554 100.33000183105469 3974.7421875 124.64682006835938 3704.21533203125 130.3494110107422 8584.51953125 130.38304138183594 4509.03515625 130.39752197265625 6493.0908203125 130.4063720703125 3721.697509765625 130.43112182617188 5332.53369140625 130.4425811767578 7909.56640625 130.45486450195312 4870.744140625 130.4862823486328 4844.06787109375 130.6617431640625 4217.15771484375 131.16665649414062 4490.783203125 166.051025390625 30675.525390625 174.82742309570312 3588.636474609375 176.47052001953125 3474.57470703125 191.07093811035156 4383.51708984375 191.10011291503906 13182.119140625 191.11766052246094 13943.7666015625 191.1448974609375 7384.494140625 192.21136474609375 6415.1953125 194.04580688476562 51097.58203125 194.71302795410156 13414.9150390625 194.76002502441406 5358.80322265625 194.7747344970703 9742.47265625 194.84375 4902.3955078125 194.8713836669922 12436.744140625 194.8945770263672 4077.53173828125 194.9059295654297 3477.91650390625 194.92210388183594 4589.3173828125 194.97586059570312 5924.97021484375 195.03057861328125 4429.9482421875 199.26693725585938 5837.08837890625 200.09478759765625 8411.7666015625 203.398193359375 4425.5791015625 214.1596221923828 3656.091796875 216.02813720703125 43509.7734375 261.1164855957031 4909.513671875 271.0404968261719 8223.9775390625 281.5599365234375 4627.69921875 283.86309814453125 17023.751953125 284.2574157714844 4449.1484375 321.8377380371094 5147.87255859375 321.917724609375 4426.21923828125 321.99591064453125 5609.24609375 322.0232238769531 4300.40625 322.1602783203125 7705.50048828125 341.04925537109375 8578.6982421875 341.105712890625 4892.763671875 341.1629943847656 6568.552734375 341.21612548828125 27552.880859375 354.0155944824219 12174.0029296875 388.3816833496094 6518.552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676765 PEPMASS=181.050659 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676765 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676765 SCANS=630 51.917354583740234 3948.207275390625 53.8478889465332 6576.47216796875 53.85091781616211 6894.59130859375 53.85932159423828 20378.259765625 53.862152099609375 20400.576171875 53.865875244140625 12505.6298828125 53.87034225463867 31843.55859375 53.87797164916992 20353.005859375 53.88130187988281 16485.3828125 53.88318634033203 5591.79638671875 53.886722564697266 26683.328125 53.88996124267578 28479.728515625 53.89426040649414 9802.5224609375 53.89946746826172 11755.1171875 53.90234375 11618.9599609375 53.904544830322266 6870.12060546875 53.91041946411133 16364.7001953125 53.913063049316406 8518.345703125 53.914306640625 7577.404296875 53.91643142700195 6839.95654296875 53.92039489746094 17344.927734375 53.92438888549805 9654.0 53.9267692565918 5876.2373046875 53.931339263916016 14125.0341796875 53.93399429321289 9877.5087890625 53.93897247314453 5562.48486328125 53.942752838134766 15890.0830078125 53.94552993774414 13319.19140625 53.954254150390625 13062.8173828125 53.95716857910156 7374.966796875 53.96217346191406 6266.8779296875 53.965728759765625 10130.732421875 53.9771614074707 9118.984375 53.988548278808594 4936.8857421875 55.429256439208984 3690.600830078125 60.54659652709961 3573.451904296875 61.829986572265625 3445.9375 65.32545471191406 4828.43115234375 66.34255981445312 3804.959228515625 69.1728286743164 5964.20458984375 69.17747497558594 8639.4423828125 69.18228912353516 9016.248046875 69.18950653076172 15485.681640625 69.19373321533203 14390.7470703125 69.20030212402344 13235.669921875 69.20578002929688 8584.6357421875 69.20915222167969 8807.48828125 69.2137680053711 18782.009765625 69.217529296875 11577.5859375 69.22369384765625 8004.890625 69.22836303710938 5323.35986328125 69.23149871826172 9908.0029296875 69.2477798461914 15935.216796875 69.26176452636719 7855.2919921875 69.26470184326172 10071.0703125 69.27424621582031 4697.30810546875 69.27827453613281 8232.716796875 69.28189849853516 6649.62109375 69.28446960449219 3457.61181640625 69.29009246826172 3849.16064453125 69.2945785522461 7796.61865234375 69.32308197021484 4127.99169921875 70.96604919433594 6567.6689453125 72.9935073852539 123991.875 73.39014434814453 4155.3623046875 76.56477355957031 3883.43212890625 78.19120788574219 3794.4912109375 85.34744262695312 14867.9521484375 92.0898208618164 4304.27392578125 92.09722900390625 5631.59912109375 92.10881805419922 4265.08984375 92.11507415771484 12050.8623046875 92.12417602539062 9158.0556640625 92.12816619873047 7146.2705078125 92.13963317871094 10684.8115234375 92.14671325683594 15464.392578125 92.16024780273438 8454.61328125 92.16801452636719 10243.2705078125 92.17321014404297 6952.7099609375 92.1981430053711 10962.6923828125 92.21983337402344 5805.7470703125 92.22431945800781 6819.943359375 92.2313461303711 4903.32958984375 92.23785400390625 5234.01025390625 92.2647705078125 3977.455078125 93.03489685058594 18059.931640625 103.33169555664062 3792.5791015625 107.0506362915039 17421.560546875 116.97735595703125 4200.12255859375 118.83277130126953 3881.333984375 119.05059051513672 317502.5625 125.55113983154297 3580.3798828125 128.65838623046875 4734.8154296875 128.66615295410156 6193.73828125 128.68568420410156 9892.1904296875 128.73931884765625 7213.45947265625 128.7952117919922 4753.9921875 128.82577514648438 5371.10302734375 134.03785705566406 7857.91015625 135.0000762939453 4236.638671875 135.00596618652344 4814.185546875 135.01535034179688 6669.56494140625 135.02197265625 5048.73876953125 135.02894592285156 8883.5556640625 135.0454864501953 1427494.0 135.06341552734375 5858.81005859375 135.0719451904297 7470.94970703125 135.08119201660156 5915.4287109375 137.06109619140625 12608.8056640625 162.4400177001953 8910.908203125 162.4657440185547 5236.3466796875 162.47232055664062 3778.26318359375 162.66065979003906 6941.4130859375 162.6983184814453 6374.62548828125 162.7111358642578 6230.68994140625 162.71762084960938 6634.9326171875 162.7306671142578 5629.7900390625 162.73629760742188 7619.2509765625 162.74868774414062 7487.98974609375 162.75669860839844 5555.1748046875 162.76158142089844 6794.2744140625 162.773681640625 9461.6875 162.78146362304688 6322.96142578125 162.78793334960938 6552.39599609375 162.79331970214844 7625.6767578125 162.79971313476562 7543.95947265625 162.8057098388672 7903.974609375 162.81771850585938 11898.630859375 162.82614135742188 7435.7197265625 162.83653259277344 11368.712890625 162.84393310546875 9930.6767578125 162.84947204589844 11998.7822265625 162.86087036132812 11312.048828125 162.8685302734375 12796.7802734375 162.87461853027344 13861.375 162.8866729736328 16586.751953125 162.89401245117188 13227.140625 162.90643310546875 16098.314453125 162.91256713867188 16655.115234375 162.91917419433594 17096.224609375 162.92613220214844 16949.45703125 162.9315643310547 19586.62109375 162.93753051757812 21028.564453125 162.9497833251953 27027.767578125 162.95709228515625 23339.87890625 162.96926879882812 28959.85546875 162.9757843017578 32727.7421875 162.9823760986328 33192.8359375 162.98797607421875 40323.6640625 162.99560546875 38592.5625 163.0007781982422 45920.15625 163.01316833496094 52916.81640625 163.01837158203125 52204.60546875 163.04029846191406 9651931.0 163.06459045410156 45361.40234375 163.0755157470703 57355.11328125 163.0831298828125 40600.36328125 163.08816528320312 45975.48046875 163.0955047607422 33200.97265625 163.10105895996094 33505.65234375 163.1075897216797 28302.572265625 163.11463928222656 24997.3515625 163.11972045898438 27342.341796875 163.1263885498047 24044.4609375 163.1338653564453 19509.09375 163.13870239257812 22381.04296875 163.14544677734375 18962.490234375 163.152099609375 16890.451171875 163.15794372558594 16926.890625 163.16404724121094 17676.47265625 163.17074584960938 14551.0029296875 163.1826629638672 14797.62109375 163.1890411376953 16936.75 163.20162963867188 11512.4716796875 163.20790100097656 14348.8876953125 163.22669982910156 12398.6748046875 163.23928833007812 13056.0478515625 163.2471466064453 8252.525390625 163.25845336914062 9042.5986328125 163.26510620117188 8375.580078125 163.27197265625 7650.841796875 163.27757263183594 8178.4052734375 163.28399658203125 7830.6923828125 163.2911376953125 6858.89501953125 163.29678344726562 7324.83935546875 163.30303955078125 6741.2626953125 163.308837890625 8339.96875 163.32086181640625 8977.7978515625 163.33387756347656 8758.3193359375 163.34182739257812 5086.712890625 163.34703063964844 5443.390625 163.359375 5795.92529296875 163.3657684326172 6095.9970703125 163.37820434570312 5151.138671875 163.38465881347656 5615.328125 163.3969268798828 5503.4169921875 163.40362548828125 5542.45166015625 163.41429138183594 3637.462158203125 163.42222595214844 8152.34765625 163.44290161132812 3546.467529296875 163.44778442382812 4384.7041015625 163.6439666748047 11424.8095703125 171.09054565429688 4549.9111328125 173.88629150390625 3915.208984375 192.1254119873047 8979.326171875 192.15872192382812 7006.71337890625 192.18626403808594 10656.5556640625 192.20225524902344 5952.7294921875 192.22203063964844 7015.4638671875 192.2483367919922 6878.30322265625 192.26876831054688 7790.0888671875 192.31747436523438 5168.4169921875 192.33843994140625 9307.01171875 192.4087677001953 10394.2626953125 192.49392700195312 4845.4501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676766 PEPMASS=363.109009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676766 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676766 SCANS=633 85.34529113769531 11263.080078125 92.07986450195312 5373.591796875 92.08698272705078 3423.130615234375 92.09382629394531 5113.3564453125 92.10488891601562 12066.744140625 92.11211395263672 10450.5166015625 92.11930847167969 9769.71875 92.1313705444336 9140.6806640625 92.13848876953125 9578.587890625 92.1444091796875 3663.82177734375 92.15602111816406 6700.7490234375 92.16480255126953 10466.119140625 92.17375946044922 4222.6435546875 92.18927764892578 7070.9521484375 92.19487762451172 8743.1982421875 92.22044372558594 7176.63916015625 92.24665832519531 5806.0283203125 92.27301025390625 4216.25439453125 93.87097930908203 3751.126220703125 103.31971740722656 3992.4287109375 106.36050415039062 3511.295166015625 112.04276275634766 3788.500244140625 119.05045318603516 53572.29296875 128.6371612548828 3999.59521484375 128.65139770507812 7413.67041015625 128.67555236816406 6744.46533203125 128.71908569335938 6787.71923828125 128.72828674316406 7918.470703125 128.77493286132812 7024.8447265625 128.81637573242188 4680.10302734375 128.82444763183594 4024.072265625 129.90963745117188 4405.525390625 134.03753662109375 11786.91015625 135.04550170898438 102223.6796875 163.04039001464844 565653.625 164.04421997070312 8225.7275390625 171.09091186523438 4242.55859375 173.39271545410156 4413.1982421875 180.81153869628906 11231.23046875 180.84078979492188 13509.70703125 180.84750366210938 10107.6748046875 180.8555145263672 14660.154296875 180.862548828125 13094.4091796875 180.86953735351562 11419.99609375 180.87753295898438 16411.646484375 180.88436889648438 13350.369140625 180.89218139648438 16372.9052734375 180.89913940429688 14395.986328125 180.90699768066406 22792.21484375 180.9137725830078 17132.45703125 180.92129516601562 17580.779296875 180.92884826660156 22524.236328125 180.9361114501953 22311.166015625 180.9436798095703 26086.287109375 180.95057678222656 21756.291015625 180.95823669433594 27508.810546875 180.965576171875 29646.048828125 180.97288513183594 31905.150390625 180.9804229736328 37845.01171875 180.98745727539062 36102.1875 180.99526977539062 48833.8984375 181.002197265625 44232.6640625 181.009521484375 47254.20703125 181.0174560546875 67258.828125 181.0240478515625 47405.59375 181.05067443847656 8510507.0 181.07611083984375 51668.12890625 181.0829315185547 48391.28515625 181.0908966064453 59690.96875 181.09805297851562 50408.7109375 181.10528564453125 41204.50390625 181.11285400390625 39969.1953125 181.12010192871094 34444.84375 181.1275634765625 33445.31640625 181.13482666015625 29255.935546875 181.1423797607422 29378.849609375 181.1495819091797 25263.462890625 181.15707397460938 24143.5078125 181.164306640625 20919.283203125 181.1715850830078 18843.451171875 181.17929077148438 22001.373046875 181.18663024902344 20263.859375 181.19357299804688 15303.8701171875 181.20152282714844 18815.876953125 181.20799255371094 11855.904296875 181.2162322998047 18033.94140625 181.22328186035156 13889.126953125 181.25315856933594 14467.154296875 181.2600555419922 10697.6611328125 181.28268432617188 14547.9921875 181.28932189941406 8918.453125 181.76124572753906 5932.849609375 182.0541534423828 123279.703125 192.12191772460938 9499.5302734375 192.15634155273438 7561.30419921875 192.1743621826172 10505.513671875 192.2088623046875 12984.8623046875 192.26478576660156 7939.54248046875 192.281005859375 10091.51953125 192.30905151367188 6421.65625 192.32740783691406 10513.7646484375 192.3634490966797 7199.62890625 192.38613891601562 5132.89404296875 192.4046630859375 9181.75 200.3353271484375 9258.171875 206.46795654296875 5398.56591796875 250.45938110351562 4887.62158203125 261.3124694824219 6964.703125 270.9224853515625 9230.048828125 283.8616027832031 18328.083984375 289.8129577636719 4442.39306640625 313.6678161621094 4218.267578125 317.6600646972656 5631.9951171875 317.8099060058594 5994.07373046875 317.93743896484375 3965.337890625 325.69635009765625 3982.792236328125 341.3066101074219 11104.4208984375 341.3810729980469 24421.232421875 348.97808837890625 4095.702392578125 353.8563232421875 11709.6142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676767 PEPMASS=385.091156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676767 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676767 SCANS=637 97.33605194091797 3522.2431640625 97.36270141601562 3911.34423828125 105.77545928955078 3227.332763671875 115.02147674560547 4459.7255859375 116.13595581054688 4312.88916015625 119.0509262084961 4892.591796875 125.91564178466797 4428.396484375 128.68255615234375 10151.80078125 128.70281982421875 8599.83984375 128.72415161132812 10285.990234375 128.7578582763672 9040.2607421875 128.771728515625 4736.2265625 128.79840087890625 8422.6953125 128.8152618408203 6250.724609375 128.8407440185547 4615.27978515625 131.11814880371094 4758.505859375 135.04559326171875 10572.6533203125 157.28048706054688 5359.5673828125 163.0406036376953 55457.17578125 167.23626708984375 4210.60009765625 181.0507049560547 405132.125 192.1385040283203 9612.5146484375 192.19154357910156 6539.6025390625 192.21148681640625 10853.6171875 192.24949645996094 9009.1201171875 192.27084350585938 5552.3125 192.2882537841797 10951.130859375 192.3475799560547 8848.408203125 192.37034606933594 5701.263671875 192.37600708007812 5872.1279296875 192.40077209472656 5565.25048828125 192.42300415039062 10291.587890625 192.4512939453125 4790.8154296875 192.50149536132812 5781.74755859375 200.33554077148438 11132.65234375 203.03269958496094 59766.40625 206.46315002441406 6697.42138671875 233.90768432617188 3884.6220703125 237.37234497070312 3654.783203125 240.12745666503906 4367.89990234375 261.3038635253906 8005.9755859375 270.944091796875 13087.322265625 283.86273193359375 18439.17578125 286.2496337890625 3990.2890625 306.4612731933594 4555.4609375 317.6905822753906 5308.71875 317.77203369140625 6013.76708984375 317.8713684082031 6185.6767578125 317.9405822753906 5686.07470703125 341.2975158691406 8581.3564453125 341.3591003417969 17509.109375 341.40020751953125 18387.109375 353.8846435546875 12341.0361328125 380.9122314453125 3657.81689453125 384.4150390625 5370.35986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676768 PEPMASS=181.050629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676768 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676768 SCANS=601 50.081417083740234 4863.6513671875 51.48478698730469 4388.3896484375 53.90617370605469 7701.6435546875 53.90853500366211 11509.421875 53.912086486816406 6202.56689453125 53.915008544921875 7065.50830078125 53.91768264770508 21547.34765625 53.919952392578125 23047.16015625 53.926334381103516 18023.419921875 53.9293327331543 19079.134765625 53.931671142578125 20815.8984375 53.93576431274414 8473.060546875 53.937740325927734 33077.578125 53.94175338745117 13119.10546875 53.9447021484375 20216.73828125 53.947757720947266 14985.025390625 53.951171875 12031.123046875 53.95551681518555 15071.6875 53.95753860473633 12880.8583984375 53.960472106933594 23173.4921875 53.96499252319336 15372.1533203125 53.96724319458008 10630.970703125 53.97197341918945 17360.923828125 53.976654052734375 16200.8525390625 53.98457336425781 9559.4111328125 53.988155364990234 13982.974609375 53.99266815185547 12494.3671875 53.99633026123047 11980.3544921875 53.999176025390625 7899.431640625 54.00119400024414 7711.44775390625 54.0042610168457 9352.3037109375 54.007774353027344 12596.6220703125 54.01044464111328 8024.7900390625 54.01255416870117 4607.21240234375 54.01567459106445 7497.09130859375 54.0195198059082 5510.587890625 54.02199935913086 7134.302734375 54.027469635009766 4334.12109375 54.030967712402344 5111.6259765625 54.03349685668945 4937.5576171875 54.878562927246094 3653.36181640625 55.99414825439453 3949.066162109375 59.754150390625 3844.407470703125 59.997230529785156 3093.100341796875 60.36833572387695 3489.38916015625 60.41569137573242 4129.11181640625 61.50352096557617 4106.95458984375 67.3945541381836 3978.835693359375 69.23491668701172 4616.06103515625 69.239501953125 4993.24072265625 69.24785614013672 7614.6162109375 69.25155639648438 12140.6396484375 69.25548553466797 7693.9033203125 69.2613754272461 7279.07861328125 69.26487731933594 7488.60986328125 69.2682113647461 19895.248046875 69.27422332763672 13569.365234375 69.27799987792969 10634.314453125 69.27943420410156 11208.2978515625 69.28355407714844 7975.10107421875 69.28716278076172 6787.99072265625 69.29771423339844 7667.95947265625 69.30323791503906 10489.3916015625 69.30725860595703 9026.85546875 69.31051635742188 10976.771484375 69.31412506103516 5389.11279296875 69.31778717041016 8191.58447265625 69.32026672363281 8341.4755859375 69.32768249511719 5914.6552734375 69.33048248291016 7911.2744140625 69.33570098876953 9235.193359375 69.3409194946289 8801.03515625 69.34651947021484 5595.92529296875 69.3524169921875 9293.4130859375 69.35770416259766 6783.10107421875 69.36915588378906 5671.00537109375 69.37452697753906 6963.904296875 69.38072967529297 4758.478515625 69.39115142822266 5760.38818359375 69.999755859375 3303.76513671875 70.22661590576172 3707.543701171875 72.99349975585938 35158.734375 73.99715423583984 8816.90625 74.19241333007812 3720.333740234375 83.0560073852539 3729.323974609375 85.34449005126953 6350.19580078125 85.34893798828125 8809.3359375 85.3547592163086 3860.932373046875 92.18899536132812 5510.34326171875 92.19486236572266 7767.85205078125 92.21549224853516 10439.5576171875 92.22093963623047 12641.9580078125 92.23296356201172 14053.958984375 92.24458312988281 4997.53759765625 92.26018524169922 9115.2607421875 92.26990509033203 13418.7451171875 92.27965545654297 5967.328125 92.28485870361328 6531.3193359375 92.29313659667969 3427.52880859375 92.31898498535156 7785.40673828125 92.3438720703125 7199.41845703125 92.35282897949219 4888.625 92.37052154541016 4241.96630859375 92.41946411132812 4595.7587890625 95.14625549316406 7292.71337890625 105.94554901123047 4091.850830078125 109.82887268066406 4062.4775390625 110.93438720703125 3903.853759765625 116.12339782714844 4083.79296875 119.05033874511719 11569.1875 120.0538330078125 92809.921875 122.05741882324219 4639.474609375 128.79237365722656 9965.5146484375 128.80264282226562 6768.9853515625 128.81552124023438 6834.013671875 128.8202362060547 4632.0986328125 128.84735107421875 6455.26708984375 128.8567352294922 7535.44189453125 128.87486267089844 4939.1484375 128.9053192138672 6476.810546875 128.91273498535156 4464.7109375 128.94728088378906 5407.01904296875 128.9552764892578 3615.66845703125 128.9895477294922 3607.51123046875 128.99801635742188 5508.00927734375 129.03988647460938 4692.52783203125 129.0838623046875 3989.465576171875 131.11888122558594 4630.73876953125 132.67721557617188 4179.6513671875 135.04544067382812 52570.796875 136.04872131347656 426208.5 138.06451416015625 6061.57080078125 145.09475708007812 4621.58251953125 154.2965545654297 4959.35693359375 157.28091430664062 4856.36279296875 163.0401611328125 44031.125 163.98355102539062 11431.12109375 163.9895782470703 18737.580078125 164.00906372070312 17982.09375 164.01504516601562 30029.31640625 164.02133178710938 17434.5859375 164.02813720703125 9695.009765625 164.0436553955078 3643752.5 164.0724639892578 19442.779296875 164.07850646972656 26511.880859375 164.1041717529297 20392.42578125 164.1100311279297 8382.7734375 192.13522338867188 9528.931640625 192.35287475585938 5390.1240234375 192.37210083007812 7242.8349609375 192.39004516601562 11555.7841796875 192.4255828857422 6918.8701171875 192.46932983398438 10740.7314453125 192.5275115966797 5197.09912109375 192.55419921875 9249.9267578125 192.57748413085938 8997.5537109375 192.6099395751953 4117.9462890625 192.65585327148438 6943.0078125 192.7091064453125 4449.3291015625 192.7330322265625 4901.70849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676769 PEPMASS=363.108734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676769 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676769 SCANS=600 85.3115234375 4016.600341796875 85.33757781982422 5150.7900390625 85.35099792480469 9505.6064453125 85.36503601074219 3774.65380859375 92.20811462402344 6136.72412109375 92.22029113769531 5587.8681640625 92.22996520996094 7448.08544921875 92.23303985595703 8093.712890625 92.23611450195312 6424.6435546875 92.2454605102539 7717.06689453125 92.2573471069336 6063.04833984375 92.265380859375 8562.1103515625 92.2829818725586 7247.3291015625 92.29032135009766 5667.7294921875 92.30633544921875 5239.03173828125 92.31206512451172 15556.3115234375 92.32005310058594 4574.3642578125 92.32528686523438 4106.44921875 92.33817291259766 7063.8095703125 92.37042236328125 4787.38671875 92.38713836669922 6575.4482421875 92.3936538696289 5911.10498046875 92.39862823486328 4131.634765625 119.05040740966797 36817.54296875 128.78102111816406 4926.01513671875 128.80764770507812 6313.00537109375 128.8148193359375 8180.84814453125 128.8221893310547 5514.32568359375 128.85305786132812 8679.9267578125 128.87757873535156 6004.091796875 128.90101623535156 9548.15625 128.91807556152344 4547.64306640625 128.9259490966797 6529.708984375 128.9407501220703 6050.21142578125 128.9537353515625 7416.1689453125 129.00540161132812 3933.89599609375 129.0126495361328 4407.4462890625 129.05970764160156 4897.4404296875 134.0371856689453 12998.4560546875 135.0453338623047 74732.5078125 149.71865844726562 3927.068359375 157.25 6440.802734375 163.040283203125 415893.90625 171.06765747070312 4087.3662109375 175.92921447753906 4702.3310546875 180.34481811523438 5464.76513671875 180.90704345703125 15534.5654296875 180.91354370117188 11217.6650390625 180.92898559570312 18118.23046875 180.93601989746094 15763.2421875 180.94351196289062 17745.953125 180.9507598876953 18331.9140625 180.9584197998047 22540.232421875 180.9652862548828 19348.880859375 180.97299194335938 24414.435546875 180.98031616210938 26542.13671875 180.98753356933594 27996.0546875 180.99522399902344 36825.98828125 181.00213623046875 32533.8125 181.00985717773438 42915.41015625 181.0171356201172 42796.44140625 181.02413940429688 30878.759765625 181.0506134033203 6501364.0 181.06784057617188 42214.6171875 181.0760955810547 44959.1015625 181.08343505859375 43877.234375 181.09027099609375 35898.57421875 181.0983428955078 43344.94921875 181.10501098632812 28779.47265625 181.1129913330078 32856.33203125 181.1200408935547 25352.875 181.12745666503906 24199.900390625 181.13516235351562 25941.5625 181.141845703125 17619.21484375 181.1572265625 19768.58984375 181.16387939453125 12911.763671875 181.18667602539062 15260.4609375 181.1935272216797 11037.099609375 181.23095703125 12064.8740234375 181.2376251220703 8194.4443359375 182.4246368408203 5437.779296875 192.0969696044922 7102.697265625 192.41319274902344 8786.171875 192.4275360107422 8922.3515625 192.4555206298828 6346.29638671875 192.5655059814453 12300.2919921875 192.58651733398438 6989.080078125 192.64981079101562 7293.2021484375 192.73143005371094 8427.7158203125 192.80813598632812 6125.94873046875 192.88531494140625 4507.7666015625 199.45681762695312 4959.6728515625 200.3238525390625 9125.7294921875 206.4383544921875 10595.0869140625 230.96812438964844 3831.08349609375 243.4163360595703 4037.722900390625 261.2723083496094 8640.2548828125 270.88555908203125 10806.689453125 280.1380310058594 4333.19091796875 283.8629455566406 13630.5703125 318.0615539550781 4582.69677734375 318.28472900390625 4212.2001953125 318.373046875 5350.33740234375 341.2530822753906 7836.5263671875 341.4052429199219 25615.888671875 353.81011962890625 14871.55078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676770 PEPMASS=385.091187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676770 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676770 SCANS=607 95.12229919433594 4355.97265625 96.2724838256836 3394.864501953125 112.7779312133789 4298.185546875 119.0509033203125 6900.4599609375 128.095458984375 4052.313720703125 128.77223205566406 4891.51611328125 128.78549194335938 4075.867431640625 128.8108367919922 9244.0947265625 128.84022521972656 6663.56005859375 128.8517303466797 8080.974609375 128.8614959716797 7669.63720703125 128.88072204589844 8623.74609375 128.89666748046875 6630.3486328125 128.92288208007812 6959.43701171875 128.9541778564453 5382.12451171875 128.99429321289062 5039.8076171875 129.36911010742188 3701.558349609375 135.04498291015625 9163.875 157.02719116210938 4884.97802734375 163.04019165039062 60048.546875 181.05056762695312 356359.78125 192.08689880371094 5314.0048828125 192.10679626464844 3618.166015625 192.1470184326172 4531.822265625 192.402587890625 8490.412109375 192.43470764160156 7430.7373046875 192.4551544189453 5549.2216796875 192.48434448242188 9811.28125 192.50628662109375 4991.70654296875 192.52720642089844 12310.7353515625 192.60011291503906 4260.0439453125 192.61289978027344 3684.086181640625 192.6575927734375 5686.69580078125 192.73280334472656 5581.7470703125 199.45860290527344 5101.33544921875 200.32762145996094 8351.7568359375 203.0323944091797 56200.30078125 253.0061798095703 4221.27978515625 261.288330078125 7962.48828125 270.8746643066406 4657.62841796875 270.9410705566406 5398.5751953125 273.6088562011719 4813.25146484375 280.87432861328125 3603.25927734375 281.5450134277344 5920.05224609375 281.8471374511719 4380.50732421875 281.87530517578125 3666.5849609375 283.8629455566406 12960.2265625 298.7938232421875 4237.021484375 305.6902160644531 4487.5126953125 305.79815673828125 5127.76416015625 318.0545654296875 4477.072265625 318.1678466796875 5024.25244140625 318.2232666015625 6181.4287109375 318.342529296875 4079.427978515625 341.27410888671875 9758.9755859375 341.3269348144531 4646.75048828125 341.36883544921875 25360.076171875 353.7920227050781 9225.822265625 353.8621826171875 5373.85400390625 358.513916015625 4223.71044921875 384.215576171875 4249.693359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676771 PEPMASS=181.050644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676771 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676771 SCANS=608 50.45143508911133 3825.31787109375 51.607276916503906 4551.77685546875 53.92662048339844 8109.36376953125 53.9295768737793 10250.9345703125 53.932437896728516 6970.97607421875 53.93528747558594 5599.1875 53.9388313293457 15672.802734375 53.940940856933594 19784.9375 53.943485260009766 12945.8642578125 53.94575881958008 8060.94873046875 53.94823455810547 17955.447265625 53.95094299316406 24678.283203125 53.954105377197266 27781.564453125 53.95690155029297 17800.080078125 53.95901870727539 6734.2724609375 53.962257385253906 16121.6064453125 53.9656982421875 34717.50390625 53.972450256347656 17209.443359375 53.975440979003906 7991.31005859375 53.97780227661133 10176.9482421875 53.98146057128906 6653.97705078125 53.98514175415039 15967.251953125 53.98902893066406 17254.1484375 53.99345016479492 4530.27783203125 53.99707794189453 7265.6884765625 53.99971008300781 18132.04296875 54.00349426269531 7538.93896484375 54.006080627441406 9990.73046875 54.010986328125 20512.623046875 54.01526641845703 6540.39697265625 54.018089294433594 8734.6494140625 54.022274017333984 14713.6943359375 54.029483795166016 9058.416015625 54.03388214111328 12642.8935546875 54.038326263427734 6423.98779296875 54.040771484375 4221.20556640625 54.045372009277344 11910.1884765625 54.05287551879883 4334.88232421875 54.056983947753906 5324.6728515625 54.07946014404297 4459.93212890625 56.64657211303711 4077.76123046875 57.85771560668945 3943.7099609375 64.60791015625 4285.994140625 64.65233612060547 4667.17041015625 66.29578399658203 4313.078125 67.63643646240234 3971.1494140625 69.27338409423828 4578.6845703125 69.27880859375 7729.9306640625 69.28324127197266 9398.06640625 69.28954315185547 8063.84375 69.2936782836914 15279.0546875 69.29761505126953 13491.3916015625 69.30142974853516 10400.802734375 69.3100814819336 12638.4306640625 69.31458282470703 18685.05859375 69.32474517822266 10968.12109375 69.33208465576172 8295.712890625 69.34065246582031 6084.91796875 69.34353637695312 6341.943359375 69.34796142578125 9895.1953125 69.35257720947266 9845.1513671875 69.36421203613281 7958.939453125 69.36968994140625 8541.7001953125 69.37489318847656 4954.46875 69.38062286376953 8591.1923828125 69.38674926757812 8177.71630859375 69.39163208007812 3983.169677734375 69.39696502685547 6325.53759765625 69.40311431884766 3932.074951171875 72.9935531616211 167391.59375 74.67124938964844 4027.50390625 75.45726776123047 3551.974853515625 78.47570037841797 4855.380859375 85.343017578125 5185.14013671875 85.34916687011719 13340.7841796875 85.36170959472656 4063.125 86.46916961669922 3543.826416015625 92.2256851196289 6293.40673828125 92.23307037353516 6806.83154296875 92.24903869628906 13944.4716796875 92.25996398925781 13050.8828125 92.27365112304688 13661.439453125 92.28128051757812 7517.1064453125 92.2953109741211 8253.388671875 92.31143951416016 8610.01953125 92.33169555664062 6011.77685546875 92.3388900756836 9772.7255859375 92.36480712890625 6690.1787109375 92.39086151123047 5921.67138671875 92.43235778808594 4800.28564453125 93.03492736816406 25350.1171875 107.05084228515625 17767.021484375 110.29550170898438 3808.095947265625 110.39591979980469 4197.88134765625 119.05064392089844 445231.90625 121.03073120117188 5053.28564453125 128.8315887451172 6579.1455078125 128.8489990234375 8016.1513671875 128.85865783691406 6997.837890625 128.8728790283203 10144.88671875 128.8896942138672 8758.830078125 128.90879821777344 6643.40234375 128.93711853027344 8390.7451171875 128.98037719726562 4951.80126953125 129.02064514160156 4134.033203125 131.1117401123047 4340.37353515625 131.804443359375 4072.364013671875 134.03790283203125 9128.4970703125 134.6484832763672 4054.349609375 134.9973602294922 4601.5478515625 135.0013885498047 5497.78173828125 135.00694274902344 5003.33544921875 135.01528930664062 7848.93798828125 135.02149963378906 8999.2353515625 135.02490234375 11080.5546875 135.04551696777344 1863991.5 135.06275939941406 12301.46484375 135.07191467285156 10408.142578125 135.0808868408203 7345.76708984375 135.09030151367188 5785.36669921875 135.0959014892578 6573.8349609375 136.91119384765625 4492.12060546875 137.06134033203125 21259.341796875 148.9912872314453 3489.646728515625 159.41397094726562 4279.19677734375 162.43618774414062 11917.25 162.4834442138672 5047.416015625 162.49168395996094 4987.1474609375 162.53134155273438 4763.328125 162.5419464111328 4785.03271484375 162.5679473876953 4364.90625 162.5732421875 6127.3447265625 162.59823608398438 6187.1240234375 162.6045379638672 5951.05419921875 162.61181640625 4503.63330078125 162.62327575683594 6656.18359375 162.63543701171875 7882.1767578125 162.6490936279297 5668.65673828125 162.6547088623047 7742.26025390625 162.6680908203125 5478.328125 162.67381286621094 6313.13330078125 162.6859588623047 9155.4208984375 162.70001220703125 6149.82275390625 162.70523071289062 7247.11376953125 162.71142578125 7862.61279296875 162.71942138671875 6108.185546875 162.7299041748047 8033.71142578125 162.7366485595703 8368.873046875 162.7493438720703 8964.7734375 162.75521850585938 9976.322265625 162.76280212402344 7744.51953125 162.7742156982422 10165.2421875 162.7804718017578 10300.2783203125 162.79251098632812 14639.9345703125 162.80601501464844 12021.294921875 162.8125762939453 11599.498046875 162.81809997558594 11607.0302734375 162.82423400878906 13094.0751953125 162.83627319335938 19660.3828125 162.8492431640625 16062.7119140625 162.86143493652344 21511.84765625 162.86911010742188 13559.349609375 162.88014221191406 17465.654296875 162.88748168945312 18110.49609375 162.89381408691406 18935.8125 162.9058380126953 24099.11328125 162.91307067871094 18961.109375 162.92449951171875 27321.908203125 162.9373321533203 30465.3046875 162.94996643066406 32968.00390625 162.95782470703125 28491.60546875 162.96351623535156 32584.841796875 162.96937561035156 37826.20703125 162.97540283203125 42957.75 162.98858642578125 46196.640625 162.99508666992188 52823.171875 163.00051879882812 63485.9453125 163.0125732421875 91232.8984375 163.01930236816406 33376.2734375 163.04029846191406 12385794.0 163.06324768066406 90723.734375 163.0753936767578 69093.8203125 163.08265686035156 52208.4296875 163.088623046875 47776.6015625 163.09487915039062 45201.21484375 163.10084533691406 47287.578125 163.10775756835938 36971.2890625 163.11439514160156 31668.591796875 163.11988830566406 32710.998046875 163.12661743164062 29608.798828125 163.13247680664062 31098.453125 163.13905334472656 26661.2265625 163.14695739746094 21958.20703125 163.1511993408203 25503.162109375 163.15850830078125 20259.697265625 163.16477966308594 19752.916015625 163.1701202392578 23103.78515625 163.18263244628906 21221.583984375 163.19525146484375 17962.3359375 163.2036895751953 14061.5576171875 163.2081756591797 15975.11328125 163.21434020996094 16814.3125 163.22642517089844 17404.236328125 163.23524475097656 12033.2216796875 163.23953247070312 15890.5634765625 163.24794006347656 10089.4130859375 163.25257873535156 11322.7822265625 163.25955200195312 10530.8779296875 163.26492309570312 12986.1611328125 163.27259826660156 9708.1162109375 163.27745056152344 11170.859375 163.283935546875 10622.25390625 163.2958984375 12038.9951171875 163.30299377441406 9611.396484375 163.31494140625 11001.302734375 163.32757568359375 10217.923828125 163.34046936035156 8217.2021484375 163.34671020507812 9672.2587890625 163.35919189453125 7497.4287109375 163.3656768798828 8553.78515625 163.37803649902344 7873.728515625 163.38519287109375 6862.3701171875 163.39224243164062 6175.845703125 163.39727783203125 7546.41845703125 163.4041748046875 6137.57275390625 163.4119415283203 5467.17236328125 163.41635131835938 6491.7685546875 163.42340087890625 6049.115234375 163.42880249023438 7120.44287109375 163.44155883789062 6373.6171875 163.4479217529297 5107.68359375 163.46031188964844 6559.62744140625 163.4674530029297 5237.84521484375 163.4737091064453 4632.70703125 163.4854736328125 6949.083984375 163.49806213378906 6882.09130859375 163.50631713867188 4081.496826171875 163.5108642578125 5970.8427734375 163.52235412597656 5605.28564453125 163.53016662597656 5263.68896484375 163.5610809326172 5952.26513671875 163.58851623535156 3700.96484375 163.59298706054688 4510.638671875 163.6387176513672 4657.677734375 163.6479034423828 10740.0234375 163.66265869140625 6657.19873046875 166.49632263183594 4934.4716796875 170.8406524658203 3793.53369140625 173.3140869140625 3912.685546875 173.39456176757812 6135.4677734375 181.05068969726562 40881.8203125 192.12680053710938 7909.9794921875 192.45277404785156 9788.3466796875 192.47280883789062 10615.88671875 192.50633239746094 10155.0556640625 192.52996826171875 10611.2392578125 192.55581665039062 7777.0380859375 192.60829162597656 7586.18896484375 192.61993408203125 8415.6708984375 192.63548278808594 4109.41748046875 192.68496704101562 5955.7744140625 192.69894409179688 8394.2158203125 192.76332092285156 5316.748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676772 PEPMASS=363.108734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676772 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676772 SCANS=609 85.34211730957031 12481.1845703125 86.51346588134766 4529.517578125 92.234375 4488.18798828125 92.23905944824219 7528.86767578125 92.25574493408203 5967.13232421875 92.26133728027344 11926.6455078125 92.27079772949219 5815.01953125 92.27949523925781 6493.43408203125 92.28727722167969 11230.8974609375 92.30191802978516 8395.33984375 92.3083724975586 3874.125732421875 92.3148193359375 11170.1640625 92.3301773071289 5914.7568359375 92.34078979492188 7780.49951171875 92.3798599243164 7498.1728515625 92.40668487548828 4543.57275390625 104.15251159667969 3567.650390625 115.97457885742188 4166.12060546875 119.05061340332031 36495.21875 125.70529174804688 4433.83544921875 128.84100341796875 6825.01806640625 128.8529510498047 7362.2001953125 128.8661346435547 5789.95068359375 128.88153076171875 8023.53759765625 128.8934326171875 6173.626953125 128.91517639160156 4670.39013671875 128.92486572265625 6570.83740234375 128.94851684570312 6381.74267578125 128.9926300048828 5928.0439453125 129.01353454589844 5228.744140625 131.00555419921875 3656.135498046875 133.8367156982422 4483.10546875 134.03738403320312 7546.3212890625 135.04537963867188 75632.8984375 135.23683166503906 3857.650390625 146.13722229003906 3598.44580078125 146.85897827148438 4848.07666015625 155.10397338867188 4869.845703125 157.27108764648438 5021.0947265625 160.84036254882812 3814.904296875 163.0404052734375 504133.78125 163.06204223632812 4199.513671875 167.2075653076172 5045.24658203125 173.38980102539062 6130.76904296875 179.36741638183594 4418.9560546875 180.34402465820312 6713.2216796875 180.76025390625 11066.2890625 180.7659912109375 6493.666015625 180.78204345703125 10498.9716796875 180.7886505126953 8028.72314453125 180.81170654296875 12806.9501953125 180.82618713378906 13015.5673828125 180.83290100097656 9888.4736328125 180.84030151367188 11122.2802734375 180.8922882080078 18400.056640625 180.89915466308594 15008.978515625 180.9063720703125 13714.4404296875 180.91433715820312 20194.509765625 180.92108154296875 16012.72265625 180.92904663085938 21343.498046875 180.93568420410156 16536.296875 180.94383239746094 29720.36328125 180.9505157470703 21070.38671875 180.95814514160156 23561.955078125 180.96556091308594 29516.822265625 180.97303771972656 33731.6953125 180.9802703857422 33370.62109375 180.98753356933594 35043.90625 180.9952850341797 45265.19921875 181.00204467773438 40078.90625 181.00965881347656 47817.1875 181.01754760742188 68815.46875 181.05072021484375 8177438.5 181.076416015625 64999.91015625 181.08230590820312 43000.51171875 181.0908966064453 56638.65625 181.09817504882812 51649.609375 181.10508728027344 37672.6796875 181.11289978027344 39082.50390625 181.1201629638672 34042.06640625 181.12738037109375 29024.890625 181.13490295410156 28563.8828125 181.14244079589844 28817.734375 181.149658203125 25920.7109375 181.1565704345703 19147.1640625 181.16468811035156 25472.984375 181.17164611816406 19455.994140625 181.17906188964844 17528.16796875 181.1865692138672 19250.21875 181.19398498535156 17561.169921875 181.20091247558594 12619.1787109375 181.20875549316406 16715.630859375 181.21580505371094 12837.9091796875 181.2235565185547 16232.4853515625 181.2305908203125 11866.5947265625 181.26058959960938 11726.3330078125 181.2675323486328 11970.8740234375 181.27459716796875 9377.1884765625 181.28285217285156 14205.369140625 181.28807067871094 6791.87158203125 181.31198120117188 9824.392578125 181.31884765625 7835.76025390625 181.7623291015625 8349.240234375 182.0541229248047 36267.70703125 192.12220764160156 5743.50830078125 192.46327209472656 5612.1591796875 192.4845733642578 9912.6123046875 192.51516723632812 11149.068359375 192.54425048828125 7487.23974609375 192.5716094970703 10330.6591796875 192.63525390625 10725.3779296875 192.67196655273438 5360.888671875 192.709716796875 6525.9619140625 192.7178192138672 7506.42041015625 192.7929229736328 5027.13623046875 192.870361328125 3943.31298828125 200.3143768310547 11102.7509765625 206.42857360839844 5841.59912109375 231.513427734375 4248.7705078125 246.61036682128906 4467.3984375 246.6795196533203 4268.1767578125 270.92120361328125 10578.2236328125 280.2018737792969 4244.67041015625 282.3860168457031 4371.9052734375 283.86328125 20897.828125 295.8382263183594 4602.23193359375 318.15948486328125 5741.09326171875 318.325927734375 5685.75146484375 318.453857421875 6809.60009765625 341.3675537109375 27423.931640625 353.8567199707031 9754.5244140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676773 PEPMASS=385.091003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676773 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676773 SCANS=621 106.81392669677734 3670.716064453125 128.84515380859375 10214.9931640625 128.8671417236328 5973.8544921875 128.88735961914062 6928.791015625 128.9370880126953 9931.0 128.94677734375 5950.16064453125 128.98886108398438 4308.52587890625 131.10650634765625 4078.7001953125 135.04530334472656 13025.458984375 158.9523468017578 4238.2841796875 163.04005432128906 78760.3125 172.47450256347656 3823.443115234375 181.0506134033203 412871.25 192.14051818847656 4805.30517578125 192.3843536376953 4296.2568359375 192.45933532714844 10712.919921875 192.48828125 5708.08642578125 192.52781677246094 8828.298828125 192.58853149414062 6498.4658203125 192.61514282226562 13957.1591796875 192.6513671875 4256.50830078125 192.69442749023438 9019.1884765625 192.72787475585938 4108.2880859375 192.78228759765625 4350.69482421875 192.80079650878906 5235.4677734375 199.43849182128906 9717.916015625 203.0325927734375 57713.58984375 206.43136596679688 5186.71337890625 214.0757598876953 4576.3681640625 238.5819091796875 3883.614990234375 238.83216857910156 4147.77001953125 251.5100555419922 4294.2490234375 261.2187194824219 4869.4072265625 261.262939453125 4647.7392578125 270.73291015625 4057.471923828125 270.9430236816406 7616.84423828125 273.6048889160156 4553.724609375 283.34722900390625 3740.92333984375 283.8634338378906 17460.240234375 318.11627197265625 5046.1376953125 318.25616455078125 5123.9248046875 318.28271484375 4730.47021484375 318.3656921386719 5895.9423828125 318.6088562011719 4285.69091796875 330.83038330078125 3882.676025390625 341.236083984375 7084.01171875 341.3291015625 5759.14990234375 341.3955078125 26588.486328125 341.5068359375 5486.8193359375 353.6766052246094 6047.97998046875 353.7494812011719 4374.50634765625 353.8902893066406 7845.3388671875 384.44488525390625 3963.494384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676774 PEPMASS=181.050812 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676774 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676774 SCANS=593 54.518192291259766 12356.3203125 54.52108383178711 9518.5458984375 54.52396011352539 6798.15966796875 54.52950668334961 23998.390625 54.5327033996582 27972.10546875 54.53590774536133 10152.2099609375 54.53815460205078 15813.935546875 54.54071044921875 27029.150390625 54.544410705566406 30204.263671875 54.549808502197266 24553.99609375 54.55238342285156 16780.150390625 54.55598449707031 20518.572265625 54.55849075317383 4773.86669921875 54.56109619140625 6276.90283203125 54.56354522705078 8501.900390625 54.56571578979492 14820.9365234375 54.5682487487793 23194.3984375 54.571651458740234 16585.322265625 54.57586669921875 9628.2490234375 54.579429626464844 15507.546875 54.5841064453125 17764.33203125 54.58918380737305 13892.0732421875 54.592933654785156 9263.97265625 54.596317291259766 10302.904296875 54.600860595703125 15859.1259765625 54.60464859008789 10865.9580078125 54.608360290527344 10065.2763671875 54.61265563964844 11294.7421875 54.616031646728516 9668.3349609375 54.61994171142578 7116.23828125 54.62424850463867 12463.396484375 54.62803649902344 8331.9775390625 54.63597106933594 7920.482421875 54.63987350463867 5644.34716796875 60.16328811645508 4278.56103515625 62.46028518676758 4235.1025390625 65.42414855957031 5010.341796875 70.02264404296875 6821.50244140625 70.03524780273438 9396.9453125 70.03945922851562 17017.8359375 70.04283142089844 7460.0986328125 70.0470199584961 6757.2119140625 70.0509262084961 11778.919921875 70.0562515258789 20320.8046875 70.06399536132812 17677.146484375 70.06831359863281 4630.6962890625 70.07266998291016 8656.4150390625 70.08399963378906 9275.4423828125 70.08778381347656 9593.2763671875 70.09065246582031 14697.564453125 70.09661865234375 6563.9638671875 70.09962463378906 6532.07275390625 70.10670471191406 8032.56396484375 70.1141586303711 8128.25634765625 70.12163543701172 10992.83203125 70.126708984375 6360.52685546875 70.1344985961914 8508.0107421875 70.1385269165039 11062.7548828125 70.15402221679688 7829.7626953125 70.1723861694336 5930.13671875 70.18929290771484 5607.3818359375 72.99353790283203 153137.71875 79.96195220947266 5118.134765625 81.03497314453125 8463.7509765625 81.43805694580078 4320.296875 85.29605865478516 9398.701171875 85.30126190185547 11594.0185546875 85.3062973022461 6245.41796875 85.31443786621094 4350.84423828125 85.93888854980469 5565.0078125 93.0348892211914 19668.1640625 93.23953247070312 8081.14208984375 93.24485778808594 6844.826171875 93.2630844116211 11605.1982421875 93.26898193359375 12827.2275390625 93.2770767211914 7899.2685546875 93.30078887939453 5765.83642578125 93.30718231201172 4693.044921875 93.3135986328125 7244.5908203125 93.34056091308594 5079.779296875 93.3587875366211 7038.25341796875 93.36490631103516 6930.45703125 93.38589477539062 9173.8896484375 93.4114990234375 4536.54052734375 93.4367446899414 5725.27197265625 102.01853942871094 4810.68212890625 107.05050659179688 18538.943359375 119.05067443847656 413357.28125 130.24569702148438 3775.611083984375 130.25894165039062 8212.8505859375 130.2772979736328 7575.1044921875 130.3026580810547 9895.77734375 130.31752014160156 7995.236328125 130.3421630859375 3811.0771484375 130.36488342285156 7542.31396484375 130.4080810546875 8894.0126953125 135.00918579101562 6025.52001953125 135.014404296875 8170.92333984375 135.02833557128906 10189.2607421875 135.04551696777344 1775312.0 135.0621795654297 6673.92919921875 135.0664825439453 9825.9326171875 135.08029174804688 6662.7353515625 135.08509826660156 6290.81103515625 135.08982849121094 4717.77392578125 137.06106567382812 20441.833984375 141.39463806152344 5225.69580078125 157.92135620117188 3955.3984375 162.43603515625 7239.28515625 162.54322814941406 4087.0341796875 162.5479736328125 4267.470703125 162.55929565429688 4410.580078125 162.59718322753906 5367.57470703125 162.60580444335938 3733.949951171875 162.6153564453125 4489.39208984375 162.6233367919922 5180.7109375 162.66099548339844 5958.76416015625 162.6695556640625 5108.412109375 162.678466796875 6110.7197265625 162.69065856933594 5616.62451171875 162.69857788085938 7295.15185546875 162.710205078125 9314.080078125 162.72381591796875 7424.9345703125 162.73507690429688 9827.9921875 162.74327087402344 7585.03662109375 162.7532501220703 7066.13232421875 162.75979614257812 7144.22216796875 162.7723846435547 8431.70703125 162.78016662597656 11477.619140625 162.79180908203125 16875.63671875 162.8046875 11077.5517578125 162.81704711914062 13404.9501953125 162.8262176513672 8974.88671875 162.8355255126953 12860.26953125 162.85035705566406 12896.4169921875 162.8668212890625 16266.22265625 162.87445068359375 14279.4375 162.8809356689453 14257.978515625 162.89231872558594 18822.71875 162.90170288085938 14789.634765625 162.90869140625 16067.5732421875 162.91748046875 24790.318359375 162.9298553466797 24661.421875 162.9381866455078 23303.505859375 162.94908142089844 26813.71484375 162.9622344970703 30711.015625 162.97412109375 43868.5703125 162.98760986328125 42366.859375 162.999267578125 60460.19921875 163.00732421875 56952.9609375 163.0172576904297 65394.68359375 163.0403289794922 11660040.0 163.06787109375 69795.1484375 163.07542419433594 52501.8671875 163.0866241455078 51697.921875 163.09918212890625 40394.92578125 163.11199951171875 37221.13671875 163.12362670898438 26944.2109375 163.12950134277344 25095.197265625 163.13580322265625 23693.59375 163.15628051757812 23252.48828125 163.16871643066406 21923.376953125 163.1941375732422 15908.8671875 163.20167541503906 12484.3955078125 163.212890625 15108.2275390625 163.22434997558594 12502.876953125 163.23123168945312 11746.8447265625 163.24339294433594 10612.2060546875 163.25119018554688 13625.1572265625 163.25877380371094 11766.5810546875 163.269775390625 12307.8046875 163.28326416015625 13059.6220703125 163.2949676513672 11886.61328125 163.30238342285156 9384.3408203125 163.3142547607422 8106.6396484375 163.32662963867188 9248.4208984375 163.33969116210938 8101.9541015625 163.35153198242188 7830.99609375 163.35678100585938 6280.0576171875 163.37030029296875 6763.27734375 163.37808227539062 6745.6787109375 163.40167236328125 5583.609375 163.40879821777344 6671.6025390625 163.41661071777344 4921.28515625 163.42752075195312 6347.4287109375 163.44053649902344 5038.705078125 163.44735717773438 5396.8388671875 163.64817810058594 7159.1904296875 181.05087280273438 2535175.0 181.06845092773438 10932.255859375 188.81983947753906 3949.361083984375 191.09742736816406 12472.755859375 191.1136932373047 10487.947265625 191.12303161621094 12454.3447265625 191.1359100341797 5160.5048828125 192.20608520507812 8872.478515625 194.5626678466797 12296.068359375 194.58047485351562 9177.66796875 194.64268493652344 14048.5859375 194.7135772705078 5970.90087890625 194.7387237548828 9677.2109375 194.75868225097656 6116.025390625 194.79147338867188 4574.09814453125 194.81813049316406 7858.744140625 194.8374786376953 6189.671875 194.86109924316406 5490.24462890625 194.9794158935547 4758.111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676775 PEPMASS=363.109039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676775 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676775 SCANS=577 85.28340148925781 4221.19091796875 85.28965759277344 14079.79296875 93.2671127319336 5010.6767578125 93.28382110595703 6103.24267578125 93.29336547851562 12340.751953125 93.30663299560547 5543.8173828125 93.3094711303711 6475.33056640625 93.31492614746094 9307.52734375 93.32048034667969 5944.0576171875 93.32588195800781 8628.1328125 93.34288787841797 12547.888671875 93.36105346679688 6668.75048828125 93.38890838623047 7927.18017578125 93.40351104736328 7551.724609375 93.41574096679688 6126.61181640625 93.42215728759766 5229.4599609375 93.4417495727539 7115.880859375 96.12972259521484 3558.9111328125 115.07728576660156 4055.316650390625 119.05052947998047 49413.28515625 129.53868103027344 4507.47216796875 130.29067993164062 10826.1982421875 130.33460998535156 11191.8623046875 130.35928344726562 5281.154296875 130.37066650390625 7211.77197265625 130.3892822265625 5646.88037109375 130.40512084960938 8782.140625 130.43145751953125 4274.66650390625 130.44036865234375 4582.24658203125 130.44900512695312 6670.57861328125 131.1872100830078 6893.142578125 134.03700256347656 6549.56787109375 135.0453338623047 92098.734375 159.07005310058594 3916.68896484375 163.04034423828125 526101.9375 164.04405212402344 17500.966796875 173.49642944335938 5005.59423828125 180.82635498046875 9526.8583984375 180.8336639404297 13664.9619140625 180.84068298339844 10681.44921875 180.8485107421875 15279.8310546875 180.85546875 9985.5458984375 180.8628387451172 16686.181640625 180.8779296875 17877.224609375 180.8848419189453 10289.66796875 180.90000915527344 21343.423828125 180.90676879882812 14568.5546875 180.91453552246094 20945.47265625 180.92173767089844 20651.69921875 180.9292755126953 22649.037109375 180.93634033203125 20886.775390625 180.96603393554688 32202.701171875 180.97323608398438 31603.259765625 180.9881591796875 42573.44921875 180.9953155517578 40932.3984375 181.00283813476562 48075.4375 181.01016235351562 56002.90234375 181.0175323486328 54151.28515625 181.02484130859375 50370.5390625 181.05072021484375 8507542.0 181.0679931640625 35260.75 181.07643127441406 44442.40234375 181.0839080810547 65984.0546875 181.0909423828125 51967.03515625 181.09854125976562 51573.359375 181.10585021972656 46772.953125 181.11314392089844 38118.13671875 181.1206817626953 34825.6875 181.12794494628906 35222.96875 181.21661376953125 19022.50390625 181.22348022460938 11079.107421875 182.0541534423828 189934.453125 186.7448272705078 4873.443359375 189.51625061035156 4889.48388671875 192.23663330078125 6904.02685546875 194.6242218017578 8421.2373046875 194.6896209716797 6878.14892578125 194.70599365234375 6449.73388671875 194.73269653320312 6031.40869140625 194.7510223388672 7762.8251953125 194.79837036132812 9739.5126953125 194.82481384277344 4520.0576171875 194.87948608398438 6142.44775390625 194.89999389648438 7068.3359375 194.96151733398438 7453.83251953125 194.974609375 5128.791015625 199.25421142578125 8809.8212890625 200.09442138671875 7857.98681640625 216.10752868652344 4254.78466796875 261.0902099609375 5940.46728515625 261.5711364746094 3760.803955078125 271.0876770019531 9506.3388671875 279.84820556640625 4276.02490234375 283.8633728027344 19810.6328125 287.32373046875 4564.15478515625 305.1607971191406 4016.800048828125 321.7281188964844 4272.3935546875 321.84429931640625 4832.2890625 322.0288391113281 7824.96533203125 341.01763916015625 8563.935546875 341.1596374511719 28932.794921875 352.45257568359375 4183.89990234375 354.04150390625 4160.25927734375 354.07379150390625 12237.67578125 355.22235107421875 4881.99609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676776 PEPMASS=385.091003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676776 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676776 SCANS=582 101.67329406738281 4095.076171875 111.83843994140625 4410.80126953125 111.96714782714844 4420.3388671875 116.70816802978516 3932.541015625 119.0491943359375 5380.4853515625 124.02379608154297 3957.220947265625 130.2340087890625 5077.95458984375 130.26458740234375 5463.96728515625 130.27822875976562 8590.93359375 130.3242645263672 11399.9658203125 130.35694885253906 6268.859375 130.3697967529297 5124.40234375 130.37281799316406 5179.248046875 130.3834991455078 6765.3994140625 130.41647338867188 5019.158203125 130.4272918701172 5136.70263671875 135.04542541503906 9764.2421875 138.09776306152344 4035.801025390625 141.39511108398438 4396.50390625 163.0405731201172 59888.76953125 173.45828247070312 3830.380615234375 181.05067443847656 364836.84375 181.20083618164062 3650.76318359375 191.06983947753906 4489.36376953125 191.0940704345703 12765.87109375 191.10528564453125 15244.6005859375 191.12388610839844 13716.197265625 191.1519775390625 3498.115966796875 192.23623657226562 5559.42724609375 194.5922393798828 8567.166015625 194.61349487304688 6657.80908203125 194.65904235839844 5343.82421875 194.67529296875 8935.1748046875 194.7207794189453 5645.51220703125 194.76951599121094 10276.5732421875 194.78598022460938 5880.7236328125 194.84539794921875 8478.0439453125 194.9269256591797 4740.7060546875 195.0062255859375 4959.6416015625 199.2557830810547 6655.75927734375 199.35304260253906 4219.95947265625 200.09703063964844 10465.58203125 203.0326385498047 46032.3046875 206.29266357421875 6883.3369140625 233.36439514160156 5927.3515625 238.7489013671875 3936.0107421875 250.49078369140625 4031.69189453125 259.7653503417969 4058.732177734375 261.0918273925781 6013.857421875 271.0854187011719 8378.021484375 283.8640441894531 21741.818359375 321.7817687988281 4816.20654296875 341.0146789550781 8480.51953125 341.1697692871094 26412.767578125 352.6739501953125 3797.818359375 354.0719299316406 10233.9345703125 366.2068786621094 4426.09765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676777 PEPMASS=181.05069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676777 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676777 SCANS=596 54.55313491821289 6560.11474609375 54.555030822753906 8776.287109375 54.55772399902344 10945.107421875 54.56507110595703 19474.806640625 54.56630325317383 17901.5625 54.5689811706543 20930.302734375 54.57378387451172 14232.69140625 54.57677459716797 19143.5 54.578636169433594 14357.486328125 54.58057403564453 21946.689453125 54.58552551269531 23325.4453125 54.59010314941406 19055.912109375 54.59269714355469 9895.8935546875 54.595462799072266 7904.099609375 54.599525451660156 16365.666015625 54.601905822753906 14025.37890625 54.604488372802734 12326.33984375 54.60811233520508 9423.5419921875 54.61329650878906 19969.44921875 54.617435455322266 16713.826171875 54.62068557739258 6040.66748046875 54.62163162231445 5440.1748046875 54.62541961669922 19116.080078125 54.62919998168945 10094.0712890625 54.63353729248047 9060.1630859375 54.63648986816406 6726.54541015625 54.63872528076172 10538.6748046875 54.642127990722656 6124.50048828125 54.643028259277344 5980.3798828125 54.644989013671875 5683.78369140625 54.647666931152344 8033.07177734375 54.65068435668945 13101.638671875 54.65458297729492 6426.88671875 54.65937423706055 7915.06884765625 54.662376403808594 11494.4521484375 54.665016174316406 5746.6171875 54.66697311401367 4834.97705078125 54.674095153808594 10365.0986328125 54.678001403808594 4969.27587890625 54.68593978881836 4938.31689453125 54.68922424316406 5218.8173828125 60.029052734375 4315.521484375 65.98207092285156 4488.06884765625 70.06913757324219 5546.322265625 70.07813262939453 5271.845703125 70.08214569091797 7714.6142578125 70.08598327636719 12551.9853515625 70.09577178955078 8954.4716796875 70.09912109375 16019.7431640625 70.1045913696289 16855.361328125 70.1119384765625 13457.560546875 70.11685943603516 9104.8916015625 70.11871337890625 9987.8408203125 70.12286376953125 8731.861328125 70.13011169433594 6782.65185546875 70.1371841430664 5166.7158203125 70.14199829101562 6529.9267578125 70.14680480957031 12613.0458984375 70.14987182617188 14533.216796875 70.16282653808594 6872.1640625 70.16893768310547 10498.1875 70.17938995361328 7880.67041015625 70.18704986572266 9222.76171875 70.20375061035156 6355.7890625 70.22075653076172 5869.794921875 72.99349975585938 150701.25 81.03502655029297 4786.99267578125 84.80643463134766 4312.0224609375 85.27117919921875 5672.90087890625 85.27709197998047 11098.6259765625 88.55823516845703 5958.72509765625 93.03495025634766 20021.00390625 93.30455017089844 5306.05419921875 93.3197021484375 7918.404296875 93.32814025878906 13283.0908203125 93.34011840820312 9949.0 93.35042572021484 8357.4970703125 93.37442016601562 6145.595703125 93.37718200683594 5909.67236328125 93.38565063476562 7035.099609375 93.39290618896484 8311.0341796875 93.39930725097656 5936.88525390625 93.40404510498047 5249.27490234375 93.43183898925781 5430.73291015625 93.45922088623047 5844.23095703125 93.46954345703125 5305.82568359375 93.48287963867188 4201.951171875 93.50955200195312 3868.878173828125 96.04181671142578 3731.63720703125 107.05049133300781 15142.3984375 119.05060577392578 377285.96875 121.0300521850586 8120.20654296875 122.66259002685547 4315.9169921875 130.33828735351562 5014.83203125 130.3465118408203 9456.01953125 130.36727905273438 8473.80859375 130.39109802246094 5943.076171875 130.4123077392578 5440.30419921875 130.41989135742188 7272.00048828125 130.43402099609375 7038.12109375 130.46871948242188 6974.9375 130.51260375976562 5988.81396484375 130.5545196533203 3646.33251953125 135.0095672607422 6390.35693359375 135.0133056640625 5657.90771484375 135.01846313476562 6332.82568359375 135.02357482910156 8784.5517578125 135.02743530273438 6891.13134765625 135.0454559326172 1588381.375 135.062744140625 8060.82958984375 135.0709991455078 8726.33984375 135.07534790039062 6561.55908203125 135.09010314941406 7054.07861328125 137.0611114501953 38541.74609375 157.3551483154297 6164.8916015625 162.4401397705078 10235.8115234375 162.5964813232422 3937.369384765625 162.60415649414062 4422.421875 162.628173828125 5036.2587890625 162.63348388671875 4013.623291015625 162.64016723632812 4345.3828125 162.64739990234375 4525.37744140625 162.66580200195312 6844.9541015625 162.6734161376953 5811.26171875 162.68438720703125 5384.787109375 162.69125366210938 5738.2080078125 162.7036895751953 6823.041015625 162.715576171875 5570.779296875 162.72210693359375 6750.00341796875 162.73492431640625 6793.17529296875 162.74688720703125 6754.01513671875 162.75411987304688 8406.9951171875 162.76602172851562 7411.8818359375 162.7718505859375 7134.41259765625 162.78038024902344 9059.236328125 162.79124450683594 10562.748046875 162.7955780029297 8263.6982421875 162.80398559570312 11892.068359375 162.81170654296875 8902.5517578125 162.822998046875 11320.9873046875 162.83572387695312 11346.3154296875 162.8445587158203 8497.802734375 162.8543243408203 12763.44140625 162.86627197265625 14783.1611328125 162.87351989746094 14289.2978515625 162.88571166992188 18244.451171875 162.89830017089844 15808.666015625 162.9112548828125 21020.390625 162.92327880859375 20448.82421875 162.9283905029297 18264.4296875 162.93597412109375 22140.00390625 162.94789123535156 22224.046875 162.9543914794922 25617.720703125 162.961669921875 30165.001953125 162.97369384765625 37336.203125 162.98565673828125 37991.2578125 162.99285888671875 49260.34375 163.00448608398438 48105.6484375 163.01113891601562 62180.63671875 163.0157012939453 54015.05078125 163.0402374267578 10560739.0 163.06666564941406 53472.09765625 163.07379150390625 58682.1953125 163.07920837402344 48846.58203125 163.09219360351562 39085.83984375 163.09889221191406 38174.1953125 163.1121368408203 36254.64453125 163.1242218017578 27398.7421875 163.12966918945312 23323.185546875 163.13638305664062 22368.541015625 163.14151000976562 19506.564453125 163.14903259277344 19848.60546875 163.15509033203125 18171.61328125 163.16146850585938 17321.6875 163.16815185546875 16950.69140625 163.17283630371094 14896.0771484375 163.1805877685547 15053.6435546875 163.18719482421875 14685.4296875 163.19973754882812 13268.8017578125 163.20571899414062 12192.904296875 163.21908569335938 15399.470703125 163.23117065429688 11270.78125 163.2385711669922 11612.4443359375 163.2503204345703 9801.62109375 163.2551727294922 8549.3828125 163.26358032226562 11774.08203125 163.2742156982422 7220.25439453125 163.28216552734375 9956.3798828125 163.2948760986328 9406.6318359375 163.30735778808594 8054.08642578125 163.32020568847656 8949.712890625 163.3313751220703 5849.04150390625 163.3389434814453 7195.623046875 163.3516387939453 7255.251953125 163.3645782470703 7872.0 163.3770751953125 8247.771484375 163.3897705078125 7688.1923828125 163.3975372314453 5446.87109375 163.40855407714844 7283.44921875 163.4209442138672 4718.001953125 163.42726135253906 5575.8505859375 163.4325408935547 5523.04052734375 163.47779846191406 5257.41015625 163.48562622070312 3326.719970703125 163.49681091308594 4226.6298828125 167.09596252441406 5212.3359375 181.05079650878906 1919148.375 192.22508239746094 8198.8291015625 194.69174194335938 11105.77734375 194.71102905273438 10079.2197265625 194.73236083984375 7156.220703125 194.7715301513672 7922.55859375 194.78782653808594 11280.5712890625 194.80816650390625 10049.748046875 194.8245086669922 4473.76025390625 194.85003662109375 8933.8818359375 194.88357543945312 6467.02587890625 194.90383911132812 4411.4716796875 194.92152404785156 6453.13134765625 194.99465942382812 6201.51416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676778 PEPMASS=363.108795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676778 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676778 SCANS=574 85.28627014160156 9039.203125 85.28971862792969 10312.095703125 93.29824829101562 8198.8251953125 93.31100463867188 11219.3818359375 93.32495880126953 8392.4765625 93.3362045288086 6859.0361328125 93.34042358398438 5280.0634765625 93.3568344116211 10456.556640625 93.3683090209961 7338.0498046875 93.3775405883789 5038.44580078125 93.38274383544922 8575.1552734375 93.39431762695312 5340.921875 93.40487670898438 9562.9638671875 93.41802978515625 6845.24365234375 93.43157196044922 6028.32275390625 93.44401550292969 5117.28564453125 93.47010040283203 5587.00244140625 93.4960708618164 4176.263671875 97.5111312866211 4253.55078125 108.80480194091797 3772.720703125 119.05061340332031 36263.04296875 130.31558227539062 7767.29931640625 130.3265838623047 7302.537109375 130.33909606933594 8305.828125 130.35791015625 7602.0625 130.3721466064453 5401.9140625 130.3813934326172 4305.54150390625 130.39173889160156 7552.43408203125 130.41250610351562 4583.04150390625 130.4342803955078 5999.42041015625 130.45980834960938 5543.5146484375 130.47198486328125 4461.552734375 132.7169952392578 4554.7138671875 134.03843688964844 6952.93798828125 135.04530334472656 84732.453125 136.4145050048828 4059.02001953125 138.4525604248047 3760.40869140625 144.66839599609375 4333.7900390625 153.31248474121094 4263.54736328125 163.04025268554688 434520.34375 164.07296752929688 4118.56591796875 180.84132385253906 9253.73046875 180.84815979003906 12788.736328125 180.8851776123047 14327.8134765625 180.89222717285156 15265.576171875 181.00289916992188 40330.48828125 181.0101776123047 55006.0859375 181.0174102783203 46817.76171875 181.02491760253906 46789.6171875 181.032958984375 21988.013671875 181.05059814453125 7450303.5 181.07647705078125 41237.81640625 181.0836944580078 54282.8515625 181.09109497070312 38993.90234375 181.0984649658203 47788.01953125 182.0539093017578 23154.37890625 192.25193786621094 5757.5751953125 194.6472930908203 7310.544921875 194.665283203125 11115.4423828125 194.68478393554688 6073.490234375 194.70362854003906 10084.564453125 194.73098754882812 5801.75244140625 194.74066162109375 7125.17724609375 194.764892578125 6969.3427734375 194.781982421875 8409.5166015625 194.82582092285156 10782.669921875 194.85699462890625 7338.0068359375 194.90798950195312 8304.890625 194.93716430664062 7095.40087890625 194.9821319580078 5890.091796875 195.06182861328125 4395.93408203125 200.08839416503906 8843.740234375 201.96923828125 3809.0703125 206.28562927246094 4543.4267578125 229.7079620361328 3693.599365234375 250.53236389160156 4524.96533203125 261.07733154296875 7723.37939453125 271.10272216796875 6408.779296875 281.90399169921875 4088.54248046875 283.8631591796875 15410.5244140625 321.78076171875 5930.27685546875 321.900390625 7154.80615234375 322.0857238769531 4063.349609375 340.9966125488281 9427.3603515625 341.0355529785156 3709.003662109375 341.12249755859375 7545.89794921875 341.1671447753906 28149.8828125 354.0932312011719 8358.25 END IONS BEGIN IONS TITLE=CCMSLIB00006676779 PEPMASS=385.090515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676779 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676779 SCANS=593 112.34087371826172 4250.04541015625 119.05115509033203 6494.08544921875 130.29124450683594 3152.51806640625 130.29837036132812 4260.15625 130.3223114013672 6414.064453125 130.3367919921875 10205.08984375 130.3592529296875 6278.5478515625 130.38145446777344 6066.96875 130.4058380126953 5027.388671875 130.4122772216797 5070.72509765625 130.4270782470703 6437.07861328125 130.44969177246094 5305.41015625 130.45999145507812 7703.0693359375 130.49395751953125 5266.10009765625 130.50363159179688 4598.19482421875 131.17623901367188 6610.8701171875 134.03955078125 3788.15283203125 135.0452880859375 10151.6455078125 140.65740966796875 4564.154296875 141.23570251464844 4067.31982421875 149.9622344970703 3547.456787109375 157.0252685546875 4469.27099609375 163.04019165039062 66802.7265625 181.05056762695312 371426.28125 181.8960723876953 4256.82275390625 191.07057189941406 7154.80517578125 191.08642578125 11861.8056640625 191.1060333251953 18994.896484375 191.12599182128906 14434.763671875 192.2203369140625 7068.32080078125 194.67538452148438 8384.80859375 194.69192504882812 11509.060546875 194.7278594970703 8610.236328125 194.77163696289062 13552.6650390625 194.80084228515625 6647.19580078125 194.83282470703125 7698.4140625 194.84666442871094 6726.96044921875 194.8857879638672 7926.65283203125 194.9065704345703 5036.517578125 194.94630432128906 6003.79833984375 199.25543212890625 4689.6826171875 200.0834503173828 11027.3212890625 203.0325164794922 49106.08203125 206.2802276611328 5837.1640625 245.9116973876953 3844.633056640625 252.00662231445312 4285.3623046875 261.0703430175781 5744.70361328125 271.06201171875 10516.02734375 277.7537841796875 4499.45361328125 281.33111572265625 4173.19921875 282.41064453125 3961.721435546875 283.863525390625 18595.537109375 313.7806091308594 3343.99658203125 321.7803649902344 5778.45263671875 321.9007568359375 4536.6943359375 321.953369140625 7135.98974609375 322.09869384765625 7860.96044921875 322.2528991699219 3950.904052734375 340.99749755859375 11353.65625 341.0694274902344 3987.24658203125 341.1170959472656 27143.671875 354.0401306152344 14918.53515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676780 PEPMASS=181.050766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676780 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676780 SCANS=589 54.553585052490234 11699.533203125 54.55672836303711 8109.978515625 54.561981201171875 14235.0751953125 54.56507110595703 22137.552734375 54.5693359375 14661.6005859375 54.573307037353516 27941.49609375 54.576839447021484 16092.583984375 54.5807991027832 13895.064453125 54.584686279296875 21417.37109375 54.58766555786133 21428.353515625 54.59157180786133 15903.5419921875 54.59437942504883 11799.1962890625 54.599388122558594 11051.0166015625 54.601985931396484 18554.4765625 54.604461669921875 16165.2841796875 54.607418060302734 17142.19140625 54.61143112182617 14855.08203125 54.61518096923828 7727.11767578125 54.619232177734375 9916.94921875 54.622596740722656 8186.52099609375 54.62544631958008 11835.607421875 54.628238677978516 12032.162109375 54.637046813964844 16805.984375 54.64002227783203 13052.7939453125 54.645668029785156 6606.81298828125 54.64883804321289 12948.8876953125 54.651641845703125 11159.7421875 54.65713119506836 5679.44287109375 54.66057205200195 9135.087890625 54.66340255737305 9265.9833984375 54.672454833984375 8269.716796875 54.67535400390625 6749.76220703125 54.687156677246094 6589.07080078125 58.6174430847168 3783.517333984375 63.7242546081543 4157.94482421875 65.44754028320312 4043.25146484375 65.49108123779297 4101.90625 70.06774139404297 4881.67822265625 70.0801773071289 9136.6962890625 70.08488464355469 10537.7333984375 70.09185791015625 13345.599609375 70.09659576416016 12546.990234375 70.09980010986328 13104.3037109375 70.10320281982422 9300.2177734375 70.10923767089844 16913.248046875 70.11573028564453 7826.7490234375 70.11875915527344 8919.986328125 70.12287139892578 5434.9521484375 70.13006591796875 12670.1572265625 70.13404083251953 8717.130859375 70.13722229003906 8035.14892578125 70.14167022705078 5582.98974609375 70.14705657958984 6634.197265625 70.15129852294922 8960.0517578125 70.15892028808594 5568.53857421875 70.16805267333984 11603.583984375 70.17234802246094 6177.38134765625 70.18523406982422 9218.9365234375 70.18951416015625 4882.3056640625 70.20228576660156 6836.23046875 70.23653411865234 4824.38427734375 70.28665924072266 4331.8583984375 71.4754867553711 4306.1875 72.99347686767578 148313.71875 81.03472900390625 7358.26953125 84.24271392822266 4728.85546875 85.28826141357422 14638.1357421875 92.72369384765625 3578.628662109375 93.03486633300781 27285.95703125 93.29877471923828 6060.79931640625 93.3052749633789 4373.8134765625 93.309326171875 5302.236328125 93.31660461425781 8239.3056640625 93.32345581054688 8696.689453125 93.32970428466797 11031.1025390625 93.33723449707031 10638.0498046875 93.34829711914062 7789.115234375 93.35699462890625 6288.6611328125 93.36788940429688 8370.6240234375 93.37666320800781 7359.24755859375 93.40203857421875 8513.6650390625 93.42153930664062 5987.79052734375 93.4271469116211 9196.0087890625 93.45315551757812 7629.46875 98.50105285644531 4151.6982421875 98.85293579101562 4174.49560546875 107.05075073242188 19488.908203125 112.78873443603516 3813.779541015625 119.05062103271484 350791.8125 124.81328582763672 3738.40576171875 130.32107543945312 4349.42333984375 130.33163452148438 5873.63037109375 130.34490966796875 9041.1396484375 130.36383056640625 9432.365234375 130.3890838623047 7627.22216796875 130.40089416503906 4160.20849609375 130.42123413085938 4712.01708984375 130.50428771972656 4959.9716796875 131.18124389648438 5975.16259765625 133.36441040039062 3854.35546875 135.0048065185547 5943.92724609375 135.00892639160156 4700.740234375 135.01290893554688 4898.13134765625 135.01910400390625 9640.08203125 135.0274200439453 6558.84033203125 135.0454559326172 1596324.875 135.06214904785156 7939.97900390625 135.06541442871094 7328.43115234375 135.07054138183594 6888.0009765625 135.0747833251953 6084.28125 135.0805206298828 6668.56494140625 135.09457397460938 4323.30810546875 137.06097412109375 28285.806640625 154.49147033691406 3960.537353515625 157.35855102539062 4101.2236328125 162.43556213378906 6734.150390625 162.45350646972656 3647.26806640625 162.4606475830078 4513.57373046875 162.5655517578125 6619.78125 162.57266235351562 4656.0888671875 162.59715270996094 6249.8701171875 162.60447692871094 4875.74267578125 162.62844848632812 7538.09326171875 162.63755798339844 3568.3056640625 162.65940856933594 5406.92333984375 162.66610717773438 6066.78173828125 162.67845153808594 6146.044921875 162.6886749267578 4444.7041015625 162.69720458984375 6342.98779296875 162.71055603027344 7444.34521484375 162.72244262695312 6694.46435546875 162.73553466796875 7788.95458984375 162.74740600585938 6991.43017578125 162.76043701171875 10808.9404296875 162.7730255126953 12155.7685546875 162.78536987304688 8095.509765625 162.79039001464844 7308.5283203125 162.79747009277344 8496.9716796875 162.8033905029297 10819.142578125 162.8167266845703 12683.3818359375 162.828369140625 9230.0068359375 162.8350067138672 11029.07421875 162.84153747558594 12208.138671875 162.8544158935547 13997.8681640625 162.85977172851562 12764.076171875 162.87139892578125 10945.974609375 162.87939453125 15903.466796875 162.89157104492188 16105.8828125 162.897216796875 14079.3583984375 162.90304565429688 14226.73828125 162.91070556640625 17775.25390625 162.9168701171875 16751.802734375 162.93002319335938 25886.5 162.94223022460938 25567.626953125 162.9468536376953 22269.447265625 162.95555114746094 28792.208984375 162.96754455566406 38899.04296875 162.9781951904297 30101.93359375 162.9864501953125 43540.37890625 162.9981689453125 47405.78515625 163.00550842285156 63070.4453125 163.0157928466797 49688.37890625 163.0402374267578 10640025.0 163.0623779296875 52386.0 163.06805419921875 58956.12109375 163.07984924316406 51582.6875 163.0865020751953 49173.3359375 163.0988006591797 37354.578125 163.10496520996094 33210.30859375 163.11839294433594 33714.75390625 163.13046264648438 25292.935546875 163.1361541748047 22269.7421875 163.14297485351562 21386.455078125 163.15589904785156 22161.328125 163.17494201660156 18530.787109375 163.19386291503906 16534.474609375 163.20509338378906 11767.8095703125 163.21275329589844 13580.205078125 163.2201690673828 12171.96484375 163.231689453125 14598.2490234375 163.24391174316406 10536.7177734375 163.25714111328125 11088.30078125 163.27000427246094 12522.0361328125 163.28225708007812 11044.388671875 163.2928009033203 7145.39013671875 163.30142211914062 10234.431640625 163.3134002685547 7241.572265625 163.32078552246094 6962.2890625 163.3328094482422 8389.8837890625 163.34475708007812 6378.779296875 163.3524627685547 7509.86376953125 163.36460876464844 8442.9755859375 163.37472534179688 4480.09326171875 163.3833465576172 6846.3974609375 163.3954315185547 6472.40185546875 163.4015350341797 5257.80810546875 163.4151611328125 5049.40283203125 163.42710876464844 5844.560546875 163.4346466064453 5604.80078125 163.44622802734375 5270.337890625 163.45172119140625 4314.78271484375 163.45748901367188 3839.599365234375 163.4644012451172 3947.802001953125 163.47256469726562 4929.9990234375 163.50927734375 3633.7197265625 163.51434326171875 3650.099853515625 163.64784240722656 6780.39697265625 172.92982482910156 3942.76513671875 181.05079650878906 1780839.0 192.2296600341797 6857.7021484375 194.66574096679688 7911.998046875 194.69346618652344 9358.6416015625 194.72959899902344 8100.28955078125 194.7723388671875 12605.4912109375 194.83865356445312 8243.4775390625 194.86807250976562 7374.62060546875 194.8901824951172 7018.33935546875 194.91795349121094 6781.24658203125 194.94668579101562 5377.07275390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676781 PEPMASS=363.108734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676781 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676781 SCANS=567 85.29134368896484 11043.6298828125 93.30525207519531 4320.40380859375 93.31324005126953 4744.919921875 93.34794616699219 12694.796875 93.35831451416016 7066.3486328125 93.36875915527344 4954.88916015625 93.38301086425781 5902.021484375 93.3923110961914 11598.4111328125 93.41078186035156 4855.93798828125 93.4198226928711 3738.9130859375 93.42668151855469 5785.66552734375 93.4419937133789 6703.10400390625 93.45404815673828 6600.876953125 93.46437072753906 6121.90673828125 93.49382781982422 5537.34814453125 95.19422149658203 4736.36669921875 96.13518524169922 4955.32568359375 98.98280334472656 4225.42529296875 108.53519439697266 4138.689453125 119.05054473876953 42998.07421875 129.84767150878906 3466.77587890625 130.33090209960938 5012.2509765625 130.3716583251953 11920.66015625 130.40975952148438 5974.78857421875 130.4193115234375 4652.39013671875 130.42794799804688 5867.92578125 130.44146728515625 4889.92919921875 130.51760864257812 4359.14990234375 131.1864776611328 4524.3583984375 134.03721618652344 7545.8447265625 135.04534912109375 79219.0234375 163.04029846191406 489653.8125 178.29544067382812 4329.1044921875 180.75314331054688 10836.0830078125 180.85574340820312 17133.5703125 180.8624267578125 8813.7197265625 180.9586944580078 29381.890625 180.96595764160156 25663.955078125 180.99562072753906 48708.23828125 181.00265502929688 35071.625 181.01026916503906 62615.48046875 181.01766967773438 49266.03515625 181.0247344970703 57002.78125 181.03199768066406 34633.74609375 181.05068969726562 7934002.5 181.07626342773438 40730.66796875 181.08384704589844 66365.1875 181.0906219482422 41465.515625 181.09857177734375 55911.44921875 181.10568237304688 33783.234375 181.11314392089844 40102.41015625 181.1354522705078 32321.08203125 181.14260864257812 23550.50390625 181.1797637939453 22632.669921875 181.18666076660156 12591.4404296875 181.22390747070312 18565.2578125 181.23081970214844 8943.83984375 181.7625732421875 4856.95947265625 182.05479431152344 21637.23828125 182.6145782470703 3888.9560546875 192.23826599121094 6292.876953125 194.7146453857422 7183.865234375 194.73728942871094 12699.6943359375 194.81591796875 11081.064453125 194.8350067138672 5626.01171875 194.8505859375 4284.97509765625 194.87991333007812 4691.8310546875 194.90121459960938 10293.451171875 194.96144104003906 5452.5595703125 194.98251342773438 6292.798828125 195.00498962402344 5690.40087890625 195.06065368652344 5595.3994140625 195.13848876953125 4923.419921875 199.25018310546875 6675.888671875 200.0833282470703 9944.2216796875 206.27862548828125 7219.048828125 212.1344757080078 3818.772705078125 229.5729217529297 4514.6025390625 252.7951202392578 3905.1259765625 261.0727233886719 8117.27978515625 271.08648681640625 9727.3173828125 273.6101379394531 6534.4833984375 283.86383056640625 15383.078125 322.0328674316406 6825.1513671875 322.20892333984375 5350.072265625 340.9926452636719 11177.7431640625 341.1158142089844 8091.451171875 341.16766357421875 26295.50390625 341.2807312011719 5118.29833984375 354.0728454589844 7106.71044921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676782 PEPMASS=385.09082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_p_hydroxyphenyl_lactic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676782 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676782 SCANS=586 117.4393539428711 4305.6884765625 118.68220520019531 4157.4169921875 119.05119323730469 7227.52734375 123.26378631591797 4032.26806640625 125.00313568115234 3416.25390625 130.27394104003906 4922.30908203125 130.30877685546875 9640.4423828125 130.3169403076172 8543.1416015625 130.35348510742188 6018.47021484375 130.37069702148438 6916.9716796875 130.38235473632812 5253.24609375 130.3966827392578 8102.9345703125 130.43612670898438 6724.18212890625 130.47671508789062 5280.51611328125 130.5220489501953 4051.66064453125 131.16409301757812 5409.716796875 135.04515075683594 11578.646484375 136.0950164794922 4210.03564453125 140.6913604736328 3980.49267578125 151.86883544921875 3969.031982421875 163.0402374267578 63441.1484375 181.05067443847656 391427.96875 185.4610595703125 4048.19580078125 191.1018524169922 17051.57421875 191.1116485595703 16473.513671875 191.12496948242188 14596.9248046875 193.93431091308594 3994.668212890625 194.65016174316406 12493.25 194.73190307617188 12504.5029296875 194.7542724609375 5638.3984375 194.77786254882812 5144.734375 194.79640197753906 7838.1181640625 194.84288024902344 4895.6865234375 194.86190795898438 3393.12255859375 194.8728485107422 3906.0 194.9060821533203 7108.5390625 194.9461669921875 6869.669921875 195.56729125976562 4175.95849609375 198.5802764892578 5488.3759765625 199.25033569335938 5077.892578125 200.08250427246094 7459.1591796875 203.03253173828125 58250.1015625 206.29368591308594 5090.6826171875 216.5258331298828 4886.93994140625 227.3448028564453 4137.05908203125 233.3051300048828 4717.65673828125 245.81735229492188 3884.8427734375 246.8901824951172 3969.0859375 271.04150390625 7493.10888671875 283.1311340332031 3771.7880859375 283.864013671875 17017.92578125 321.7224426269531 5684.5244140625 321.8930358886719 6135.55615234375 340.91558837890625 6177.5908203125 341.0172119140625 11253.1328125 341.1546325683594 24204.30078125 354.01318359375 10567.8134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676783 PEPMASS=253.143845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676783 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676783 SCANS=1001 69.83912658691406 12043.607421875 69.8433609008789 10892.294921875 69.84939575195312 9301.4150390625 69.8561019897461 18048.32421875 69.8595199584961 13677.099609375 69.86796569824219 22204.009765625 69.87420654296875 11383.322265625 69.8777084350586 12400.9345703125 69.88662719726562 8162.712890625 69.89534759521484 11481.724609375 69.9009017944336 13285.16796875 69.90803527832031 11824.8642578125 69.91221618652344 6798.2705078125 69.91908264160156 9730.0224609375 69.92578125 10038.8017578125 69.9323959350586 8104.05322265625 69.93775177001953 8309.1806640625 69.9422378540039 7057.90576171875 69.94898223876953 6580.154296875 69.95394134521484 6354.54296875 69.95919036865234 5803.69287109375 69.96956634521484 6541.15625 70.98949432373047 4263.2236328125 83.88922119140625 3535.067138671875 85.37167358398438 17570.416015625 87.37091827392578 4489.458984375 92.97035217285156 5645.4658203125 92.97501373291016 5719.56201171875 92.98168182373047 6564.998046875 92.99168395996094 4527.50634765625 92.99677276611328 8738.125 93.00164031982422 10906.744140625 93.00799560546875 15167.857421875 93.01539611816406 9215.048828125 93.0195083618164 13388.3251953125 93.02461242675781 9379.62890625 93.02964782714844 7280.83056640625 93.04228973388672 3550.92138671875 93.04708099365234 5205.02734375 93.05679321289062 13335.8583984375 93.06544494628906 4383.3603515625 93.07231903076172 9606.060546875 93.08223724365234 6552.75048828125 93.08747863769531 3356.02490234375 93.09856414794922 7021.56396484375 93.10626220703125 9350.13671875 93.1138687133789 6652.5537109375 93.12480926513672 5062.58740234375 93.13184356689453 8089.1552734375 93.14046478271484 5028.44580078125 93.16564178466797 4151.29638671875 129.8920440673828 13479.974609375 129.90042114257812 4405.095703125 129.9134521484375 9505.703125 129.9372100830078 7538.46044921875 129.95657348632812 9774.7265625 129.9744873046875 7380.99658203125 130.00038146972656 7220.00439453125 130.01345825195312 8077.23974609375 130.05548095703125 5220.90869140625 131.48648071289062 5925.0205078125 139.12416076660156 3189.61767578125 139.1310577392578 4331.59228515625 150.0208740234375 3545.5244140625 168.33908081054688 3822.8974609375 168.3526611328125 3851.170654296875 178.9794158935547 4252.37646484375 192.67684936523438 7695.6259765625 194.0153045654297 8379.6923828125 194.0311279296875 9315.3447265625 194.06329345703125 6618.484375 194.0818328857422 4945.47021484375 194.10621643066406 7676.32421875 194.12918090820312 6149.4677734375 194.14451599121094 6703.2919921875 194.16888427734375 7401.212890625 194.19268798828125 9343.4892578125 194.21829223632812 8567.677734375 194.23280334472656 4653.966796875 194.2484130859375 5281.07177734375 194.2781524658203 4621.6884765625 194.29869079589844 5936.4365234375 194.3758087158203 4617.13720703125 194.53451538085938 3465.330810546875 199.31959533691406 6410.55517578125 200.15626525878906 10795.4814453125 207.82301330566406 4392.82080078125 209.15460205078125 289071.4375 214.6835174560547 5512.54931640625 232.95567321777344 3512.000244140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676784 PEPMASS=253.144302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676784 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676784 SCANS=1011 58.24653244018555 4819.8271484375 62.242523193359375 4173.40380859375 69.8554916381836 6785.53466796875 69.85851287841797 17753.404296875 69.8622817993164 11100.4306640625 69.87489318847656 23534.33203125 69.87963104248047 13375.173828125 69.8833236694336 9479.1123046875 69.88772583007812 13681.42578125 69.89409637451172 9473.365234375 69.89786529541016 13373.74609375 69.90206146240234 8669.3671875 69.90918731689453 15965.083984375 69.92147064208984 13630.2451171875 69.92694091796875 8546.3984375 69.93199157714844 6942.01806640625 69.93846893310547 17164.888671875 69.9476318359375 11321.232421875 69.9559555053711 8497.3701171875 69.96031951904297 4253.37841796875 69.9647216796875 9418.1396484375 69.98173522949219 6186.794921875 69.986083984375 5285.97119140625 69.99072265625 5166.0205078125 79.4634780883789 3827.484130859375 85.36527252197266 10001.4091796875 85.37849426269531 6340.45361328125 85.9654312133789 4823.1708984375 92.99674224853516 5628.8203125 93.00286865234375 8898.8701171875 93.02339935302734 11986.1259765625 93.02847290039062 13386.751953125 93.0417251586914 10146.595703125 93.05175018310547 9250.2373046875 93.05744934082031 10047.1845703125 93.0748062133789 12181.158203125 93.09369659423828 10834.55859375 93.10173034667969 4526.06787109375 93.10948944091797 7625.42431640625 93.12004089355469 10245.51171875 93.13526153564453 7094.76904296875 93.14803314208984 5579.36572265625 93.16039276123047 5062.4794921875 93.18602752685547 5008.63916015625 93.73686218261719 3837.578125 127.38250732421875 4767.34765625 129.9199676513672 11405.271484375 129.93060302734375 7750.591796875 129.9438018798828 4003.164306640625 129.94985961914062 4375.84814453125 129.96115112304688 8535.306640625 129.9958038330078 7715.87890625 130.01834106445312 5372.822265625 130.03213500976562 7665.1435546875 130.07656860351562 5453.2998046875 131.48399353027344 7147.0126953125 157.72142028808594 5473.9443359375 173.8889923095703 5036.97119140625 192.6746368408203 10030.3017578125 194.05377197265625 4513.2421875 194.07315063476562 13176.6376953125 194.10987854003906 9098.41796875 194.13406372070312 6868.068359375 194.1511993408203 8696.8486328125 194.17306518554688 9958.0537109375 194.19175720214844 11620.765625 194.21360778808594 5757.248046875 194.23179626464844 7790.27392578125 194.2663116455078 8251.365234375 194.31759643554688 6282.85400390625 194.3431854248047 6145.1494140625 194.39633178710938 4208.3046875 200.1614227294922 7836.056640625 207.81800842285156 7214.22216796875 209.15452575683594 272593.03125 220.07862854003906 4216.685546875 231.59799194335938 4513.5078125 232.66452026367188 4277.4326171875 232.8001708984375 4147.98681640625 232.955810546875 5699.57568359375 263.0191955566406 8206.2529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676785 PEPMASS=253.144409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676785 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676785 SCANS=1013 56.31472396850586 4458.86669921875 58.248069763183594 5216.7138671875 61.44562911987305 4281.59716796875 65.32889556884766 4153.9775390625 65.34391784667969 5169.49169921875 65.35848999023438 4569.11474609375 65.75301361083984 3663.167724609375 69.86314392089844 6594.724609375 69.87572479248047 10970.095703125 69.88018035888672 13425.31640625 69.8840560913086 8870.1083984375 69.88956451416016 8234.865234375 69.8979721069336 19037.697265625 69.90180206298828 5213.61328125 69.90608978271484 23885.201171875 69.91621398925781 9758.5703125 69.92434692382812 11963.8857421875 69.93297576904297 14530.1572265625 69.93881225585938 11374.7216796875 69.94593811035156 14685.7822265625 69.9500503540039 8079.10400390625 69.95624542236328 9324.2080078125 69.96308135986328 9872.4755859375 69.97496032714844 9109.6396484375 69.97962951660156 7066.18701171875 69.9874496459961 9979.326171875 69.99214935302734 8642.5380859375 70.00869750976562 6264.95556640625 70.02647399902344 4376.189453125 83.90164947509766 4999.06884765625 83.95797729492188 4608.017578125 85.34976959228516 5484.7822265625 85.35682678222656 15156.9677734375 85.36372375488281 5042.79248046875 85.37083435058594 5347.0703125 90.38248443603516 3637.82666015625 91.98878479003906 4283.0849609375 93.0256576538086 4644.8759765625 93.03219604492188 6069.9267578125 93.0531005859375 12194.5546875 93.05963897705078 11453.1728515625 93.06676483154297 8024.2421875 93.06979370117188 9686.4140625 93.08057403564453 5563.0390625 93.0889892578125 6570.13525390625 93.10664367675781 15210.7958984375 93.11631774902344 6449.6845703125 93.12303161621094 5409.92431640625 93.1324462890625 4705.55126953125 93.14823913574219 5213.56298828125 93.15641784667969 8900.6806640625 93.1646728515625 6556.9013671875 93.1727523803711 5540.14892578125 93.18270111083984 6004.943359375 93.19046783447266 6817.9384765625 93.20804595947266 5091.67431640625 93.2153549194336 3533.39892578125 95.89752960205078 3636.094970703125 96.35171508789062 3416.939208984375 102.8939437866211 4818.33544921875 115.20321655273438 3564.261474609375 129.9497833251953 5010.63623046875 129.96258544921875 11112.736328125 129.98287963867188 6837.8203125 130.0040740966797 3685.017578125 130.01039123535156 4223.32421875 130.02685546875 8440.0146484375 130.0452117919922 6473.19091796875 130.06015014648438 5501.43798828125 130.07012939453125 6974.5947265625 130.0834503173828 4661.759765625 130.12538146972656 5660.6416015625 131.48704528808594 5890.8720703125 139.11378479003906 5377.23291015625 168.32664489746094 5740.77490234375 192.6783447265625 5099.818359375 194.11817932128906 7953.08251953125 194.13699340820312 12030.52734375 194.19265747070312 7553.82666015625 194.21510314941406 9551.509765625 194.23248291015625 8971.3779296875 194.252197265625 4131.68505859375 194.27223205566406 7057.408203125 194.2979736328125 5842.81689453125 194.3238067626953 8505.5751953125 194.37962341308594 7824.70654296875 194.4021453857422 8528.513671875 194.4865264892578 3847.005859375 199.33143615722656 5866.56494140625 200.16590881347656 7968.1748046875 207.80882263183594 5304.623046875 208.41282653808594 4136.67041015625 209.15451049804688 352410.0 263.0099182128906 8871.11328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676786 PEPMASS=253.144318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676786 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676786 SCANS=1057 69.76611328125 3566.076904296875 69.81275939941406 4665.33349609375 69.82418060302734 5142.97802734375 69.82962799072266 13520.181640625 69.83271026611328 9803.6689453125 69.83708190917969 5401.95751953125 69.84033966064453 9287.0654296875 69.84761047363281 20330.95703125 69.85542297363281 9638.38671875 69.85865783691406 12773.51171875 69.86895751953125 15163.00390625 69.87301635742188 13105.4658203125 69.87937927246094 10577.5751953125 69.88463592529297 6491.23681640625 69.88697814941406 7092.53515625 69.8908462524414 8339.87109375 69.8951187133789 7946.71044921875 69.89810943603516 5174.853515625 69.90240478515625 8986.1962890625 69.90884399414062 11083.759765625 69.91361999511719 6634.2158203125 69.91578674316406 5579.7939453125 69.91895294189453 5351.4765625 69.92675018310547 11564.3955078125 69.93157196044922 5772.19140625 69.93386840820312 8435.466796875 69.94345092773438 10644.7890625 69.94800567626953 7038.0986328125 69.95043182373047 6663.73974609375 69.96814727783203 3409.481689453125 75.43667602539062 4075.631591796875 85.36030578613281 15007.44921875 89.48365020751953 3352.943359375 92.95829772949219 4967.43798828125 92.96390533447266 8331.37890625 92.97529602050781 5985.0439453125 92.98689270019531 14716.353515625 93.00312805175781 7559.93359375 93.01367950439453 10691.9931640625 93.03469848632812 9159.15234375 93.04354858398438 8854.9814453125 93.05445861816406 8037.302734375 93.05986785888672 5644.63427734375 93.06976318359375 6461.29736328125 93.0813217163086 7679.6904296875 93.0959243774414 7800.87890625 93.1075210571289 8035.6865234375 93.12079620361328 4194.9345703125 93.13362884521484 6766.4375 93.18621826171875 4733.3876953125 94.03507995605469 3067.869384765625 94.03703308105469 3020.279296875 95.50054168701172 4170.1357421875 109.19735717773438 3598.027587890625 120.90313720703125 3999.3798828125 123.46442413330078 3515.764404296875 129.86737060546875 10904.04296875 129.87774658203125 4992.1318359375 129.8942413330078 7147.28955078125 129.90750122070312 11059.408203125 129.940185546875 9595.9716796875 129.95724487304688 7881.59326171875 129.96542358398438 7271.453125 129.97573852539062 6398.42138671875 130.009521484375 6590.84423828125 130.02017211914062 6201.8818359375 130.0511932373047 3351.564208984375 131.49012756347656 7805.306640625 139.1287841796875 4278.58251953125 140.95399475097656 3439.76220703125 145.6544189453125 3806.72265625 155.00265502929688 4089.62451171875 161.60525512695312 4754.90869140625 180.11985778808594 3840.323974609375 192.68536376953125 6386.8359375 193.915771484375 5113.4345703125 193.97511291503906 8360.001953125 193.991455078125 9297.6376953125 194.01223754882812 7710.9697265625 194.0291290283203 6591.353515625 194.04864501953125 4493.82958984375 194.06338500976562 7305.2392578125 194.09141540527344 9679.544921875 194.10914611816406 11187.3046875 194.1583709716797 8255.8017578125 194.1835479736328 4716.9296875 194.23573303222656 10475.1015625 194.31686401367188 7138.3515625 196.79763793945312 3593.716064453125 199.30462646484375 5593.38427734375 200.1438446044922 8920.1953125 207.8160858154297 6744.76611328125 209.15457153320312 117060.8671875 238.09999084472656 4574.31591796875 243.81784057617188 3449.650390625 256.5617980957031 4496.9970703125 263.0160217285156 7326.82373046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676787 PEPMASS=253.14447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676787 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676787 SCANS=1036 61.15898895263672 3355.72314453125 61.36039352416992 4480.92822265625 64.0506591796875 3710.17626953125 65.27047729492188 3595.070068359375 65.33261108398438 4417.9306640625 69.73960876464844 4423.70849609375 69.74995422363281 10144.0654296875 69.75902557373047 6064.72314453125 69.7657699584961 16041.962890625 69.76914978027344 14082.744140625 69.77678680419922 15441.5205078125 69.78292083740234 10858.2880859375 69.78805541992188 7366.66650390625 69.79428100585938 9700.087890625 69.7983627319336 6413.845703125 69.80477905273438 6101.9560546875 69.81306457519531 20383.166015625 69.81932830810547 8505.7216796875 69.82231140136719 4809.67626953125 69.82632446289062 9392.8251953125 69.83090209960938 4931.5859375 69.83415985107422 10474.8798828125 69.8441390991211 4704.083984375 69.85137176513672 13246.8779296875 69.85807037353516 4335.98876953125 69.86795806884766 8618.3701171875 69.87503814697266 9257.2041015625 69.89114379882812 6955.42041015625 69.90865325927734 4210.31591796875 69.94282531738281 4006.5986328125 70.9651107788086 7419.38427734375 83.80838012695312 3702.7978515625 85.36276245117188 13467.322265625 85.37730407714844 4654.736328125 85.40526580810547 3555.652587890625 92.85504913330078 6555.45263671875 92.8612289428711 3610.17041015625 92.87391662597656 7051.4375 92.87934112548828 10607.193359375 92.88379669189453 9698.548828125 92.89646911621094 10871.849609375 92.904052734375 7088.1982421875 92.91181182861328 3311.765869140625 92.9274673461914 7092.11669921875 92.93978118896484 11946.44140625 92.94684600830078 10607.369140625 92.96125030517578 12099.5205078125 92.97636413574219 7280.12646484375 92.98690795898438 7062.4521484375 92.99595642089844 4615.724609375 93.00239562988281 5536.66943359375 93.00994873046875 9395.2705078125 93.03759765625 8355.2197265625 93.06209564208984 8553.361328125 95.40519714355469 4244.10791015625 96.18086242675781 4460.28173828125 124.6606216430664 4064.330322265625 129.7251739501953 8434.5205078125 129.74295043945312 8174.90869140625 129.7567901611328 4875.40478515625 129.7708740234375 4467.056640625 129.79551696777344 7312.4267578125 129.8085174560547 7662.294921875 129.8177947998047 3874.122802734375 129.8286590576172 6411.18017578125 129.8451385498047 7864.4755859375 129.87457275390625 5187.29052734375 129.91697692871094 6422.8837890625 130.9182586669922 3659.17431640625 131.47494506835938 6294.29833984375 139.10577392578125 4240.2568359375 149.8224334716797 3425.846435546875 156.21145629882812 4194.69140625 157.71047973632812 4491.78076171875 159.2290496826172 4078.8818359375 168.3189239501953 5319.3359375 192.66139221191406 6666.83251953125 193.77076721191406 10187.677734375 193.80274963378906 7229.44921875 193.8323211669922 4226.21435546875 193.8477325439453 6626.40673828125 193.86219787597656 4532.10986328125 193.8799591064453 10397.794921875 193.90469360351562 4802.03076171875 193.92457580566406 12152.0859375 193.94924926757812 7454.671875 193.96905517578125 7878.34130859375 193.9951934814453 5150.041015625 194.07498168945312 6806.47314453125 194.09088134765625 5273.494140625 194.1492919921875 6414.671875 199.30523681640625 9750.37109375 200.14431762695312 6748.5947265625 207.80035400390625 5694.794921875 209.1545867919922 408204.4375 239.84063720703125 4095.329345703125 262.99725341796875 9384.3427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676788 PEPMASS=253.144287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pentanoic_acid_methyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pentanoic_acid_methyl_ester [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)OC INCHI=InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 INCHIAUX=HNBDRPTVWVGKBR-UHFFFAOYSA-N PUBMED=12206.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676788 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676788 SCANS=1040 58.273250579833984 3724.396484375 60.172733306884766 4143.81591796875 60.45146560668945 4200.8828125 62.60313034057617 3535.9052734375 66.20587158203125 3451.35791015625 69.72187805175781 7332.04296875 69.72613525390625 8320.52734375 69.74102783203125 21010.17578125 69.74738311767578 8839.5302734375 69.75820922851562 21490.369140625 69.76385498046875 12629.125 69.77133178710938 14960.134765625 69.77838134765625 12464.390625 69.78633880615234 10911.111328125 69.79451751708984 10853.4599609375 69.79710388183594 16764.146484375 69.80481719970703 8319.6337890625 69.81340789794922 10534.943359375 69.81682586669922 8450.6884765625 69.82275390625 9604.9921875 69.82884216308594 6442.2919921875 69.83466339111328 7643.5537109375 69.84036254882812 6194.20263671875 69.85161590576172 4802.71044921875 69.85684204101562 4410.6201171875 69.86151123046875 5368.037109375 69.86880493164062 3487.86376953125 69.87124633789062 3856.42333984375 69.87993621826172 3953.42431640625 69.90303802490234 4042.41015625 70.96489715576172 5660.66845703125 78.1032485961914 5137.57275390625 83.87030029296875 4366.78271484375 85.36781311035156 14570.2998046875 86.03384399414062 3771.4248046875 89.62318420410156 3705.80810546875 92.82124328613281 5145.51123046875 92.82837677001953 4969.73681640625 92.84568786621094 11533.9287109375 92.85335540771484 6646.4794921875 92.87074279785156 15164.615234375 92.87870025634766 5050.357421875 92.88182067871094 5541.30419921875 92.88980102539062 13965.87109375 92.8987808227539 9025.1396484375 92.90784454345703 8590.37109375 92.91304016113281 4083.242919921875 92.92878723144531 8590.560546875 92.93492889404297 7309.51416015625 92.94219207763672 4244.41357421875 92.9544906616211 3922.22314453125 92.96189880371094 9190.033203125 92.96893310546875 6679.365234375 92.98871612548828 9209.4189453125 92.99564361572266 4461.17919921875 102.89845275878906 4918.2783203125 105.79082489013672 4395.98095703125 107.29107666015625 4086.82275390625 120.15618896484375 3540.383056640625 129.66445922851562 6092.31884765625 129.68019104003906 6081.67041015625 129.69090270996094 4826.04248046875 129.70645141601562 9811.6611328125 129.7144317626953 7773.1484375 129.73867797851562 7970.98486328125 129.74942016601562 5890.9453125 129.76620483398438 11517.5224609375 129.78211975097656 4769.60986328125 129.7882080078125 3222.381591796875 129.81201171875 6922.97802734375 129.84860229492188 4961.18310546875 131.492431640625 6192.19091796875 138.92112731933594 4629.5595703125 145.0501708984375 3259.71728515625 168.34060668945312 4517.46435546875 168.96788024902344 3992.18408203125 193.6732635498047 5006.7119140625 193.69615173339844 6327.654296875 193.7202911376953 7311.90966796875 193.7623748779297 8670.876953125 193.78758239746094 4864.65576171875 193.8025665283203 10368.734375 193.8245086669922 8502.6787109375 193.8550262451172 8593.283203125 193.87506103515625 5761.10791015625 193.91946411132812 5642.1494140625 193.9410858154297 11862.4990234375 194.01866149902344 7562.75439453125 199.3153839111328 7655.15625 200.1524658203125 8606.056640625 207.81422424316406 6485.46044921875 209.1544189453125 473240.125 214.69200134277344 5335.53125 240.6935272216797 4051.83984375 263.0164794921875 6526.4375 END IONS BEGIN IONS TITLE=CCMSLIB00006676789 PEPMASS=163.040207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676789 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676789 SCANS=841 54.365699768066406 4339.201171875 54.36979675292969 6774.060546875 54.373779296875 6181.00927734375 54.37718200683594 10798.720703125 54.382484436035156 9989.4716796875 54.38522720336914 12952.8359375 54.387290954589844 16597.0078125 54.39064025878906 18900.6875 54.39387512207031 12162.1728515625 54.39632797241211 13615.0732421875 54.39911651611328 25255.521484375 54.40199279785156 19578.265625 54.40522384643555 28127.322265625 54.407371520996094 20964.5078125 54.41023254394531 17032.353515625 54.41326904296875 6701.81787109375 54.416439056396484 22068.166015625 54.418819427490234 13262.96484375 54.42433166503906 9238.630859375 54.42985153198242 17357.337890625 54.43443298339844 10135.1708984375 54.441322326660156 21895.357421875 54.447792053222656 7383.79541015625 54.45092010498047 8309.1064453125 54.453243255615234 13431.6455078125 54.455467224121094 12978.7431640625 54.45880889892578 5776.642578125 54.4623908996582 8498.1689453125 54.467342376708984 10404.0673828125 54.47056198120117 8247.9912109375 54.472896575927734 4865.3310546875 54.47871017456055 11507.177734375 54.484596252441406 6769.98486328125 54.49061584472656 7681.828125 54.49380111694336 7294.927734375 54.50223922729492 7478.89208984375 59.01425552368164 8523.546875 60.021846771240234 4971.87158203125 61.02959060668945 4569.6015625 65.53182220458984 3597.09375 68.59600830078125 3671.220458984375 68.89717864990234 4193.66357421875 69.8388671875 4911.08251953125 69.84297943115234 7902.2177734375 69.85181427001953 6058.12646484375 69.85624694824219 11083.2685546875 69.8641128540039 5626.4267578125 69.8726577758789 15718.150390625 69.88043975830078 14868.30078125 69.8853988647461 7456.82373046875 69.88966369628906 9384.8486328125 69.8941879272461 13548.130859375 69.90406036376953 6920.0361328125 69.90937042236328 4245.24560546875 69.91372680664062 12639.8525390625 69.91934967041016 10079.263671875 69.92683410644531 7981.14794921875 69.93019104003906 5975.85888671875 69.93524169921875 8407.37890625 69.95158386230469 8838.5078125 69.95553588867188 5224.7333984375 69.96847534179688 8169.5703125 69.98467254638672 5429.048828125 71.49373626708984 3588.065185546875 84.1380844116211 3948.759521484375 85.33056640625 12691.0078125 90.80482482910156 7779.421875 90.94943237304688 6510.06884765625 90.96758270263672 9584.943359375 90.97265625 5052.79638671875 90.9781265258789 10990.259765625 90.98326110839844 8069.83447265625 90.9857406616211 7782.02685546875 90.98851013183594 13215.705078125 90.99371337890625 10147.1787109375 90.99632263183594 8471.90625 91.00147247314453 9869.42578125 91.00421905517578 11570.04296875 91.00634002685547 9605.220703125 91.009033203125 9660.19140625 91.0121841430664 15485.443359375 91.01740264892578 20134.91015625 91.0224609375 15878.3134765625 91.02497863769531 16220.90234375 91.02771759033203 21234.046875 91.03056335449219 23886.828125 91.03568267822266 31046.134765625 91.03831481933594 29699.166015625 91.04009246826172 25620.505859375 91.04367065429688 44720.1484375 91.05565643310547 6071002.5 91.06623840332031 25858.28515625 91.06985473632812 40885.22265625 91.07450866699219 22812.55078125 91.07778930664062 32611.1953125 91.08281707763672 20169.640625 91.08540344238281 18803.748046875 91.08794403076172 16450.34375 91.09070587158203 15735.51953125 91.09280395507812 12419.736328125 91.09615325927734 16749.591796875 91.10144805908203 16609.08984375 91.10623931884766 8981.4755859375 91.10903930664062 9857.115234375 91.11186218261719 11301.2548828125 91.11400604248047 8361.23046875 91.11984252929688 10386.1904296875 91.1248550415039 8282.642578125 91.12744140625 8301.3486328125 91.13019561767578 6899.9365234375 91.13555908203125 8301.0361328125 91.13782501220703 5787.7734375 91.14071655273438 6080.3642578125 91.14613342285156 6592.40380859375 91.3074722290039 5999.00341796875 92.98440551757812 3982.0771484375 92.99520111083984 3192.021240234375 93.00828552246094 4458.31689453125 93.0221176147461 13437.427734375 93.03196716308594 9212.71484375 93.03925323486328 4152.8681640625 93.04681396484375 13794.7529296875 93.05516815185547 8807.708984375 93.06707763671875 6562.111328125 93.0761947631836 8325.765625 93.08435821533203 6764.9716796875 93.09246063232422 9661.7763671875 93.1110610961914 7508.17822265625 93.116455078125 6924.01025390625 93.14178466796875 4552.22216796875 93.16560363769531 5918.34912109375 94.0241470336914 4000.5791015625 116.42816162109375 4881.47705078125 126.63470458984375 3673.33935546875 129.91343688964844 9085.7802734375 129.9353790283203 5554.92529296875 129.9418182373047 3646.020751953125 129.95407104492188 8697.2646484375 129.9693145751953 4239.1533203125 129.98678588867188 6560.10693359375 130.00526428222656 5030.75732421875 130.01231384277344 4737.60693359375 130.02938842773438 5763.9423828125 130.0552978515625 5215.36669921875 135.04554748535156 50662.3515625 164.3294219970703 3720.335205078125 167.15513610839844 3596.399169921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676790 PEPMASS=327.087891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676790 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676790 SCANS=756 85.31988525390625 5194.7587890625 85.32495880126953 9141.421875 85.33125305175781 6434.8193359375 85.34806060791016 3711.398681640625 91.73284149169922 4178.783203125 92.9964599609375 4107.3154296875 93.0004653930664 4767.95654296875 93.01560974121094 5670.43994140625 93.02488708496094 11455.330078125 93.05203247070312 7373.50634765625 93.06082153320312 3180.33447265625 93.06633758544922 7663.6005859375 93.07345581054688 7238.85498046875 93.08478546142578 4379.5869140625 93.09073638916016 4632.46875 93.09860229492188 6881.17236328125 93.10628509521484 6586.9013671875 93.11988830566406 9108.47265625 93.1292724609375 7871.57763671875 93.14615631103516 8243.236328125 93.15399932861328 4663.88232421875 93.16337585449219 3972.90478515625 93.1684341430664 5095.767578125 93.1893539428711 5237.3955078125 93.1943588256836 5209.44970703125 96.63499450683594 4794.12939453125 108.11840057373047 3741.62109375 115.31012725830078 4287.966796875 129.92108154296875 9097.6982421875 129.9323272705078 5762.95166015625 129.96142578125 8530.8115234375 130.0100860595703 7547.38525390625 130.04354858398438 6168.65283203125 130.072265625 5490.30859375 130.1761016845703 3857.625732421875 130.18370056152344 4730.7626953125 163.04026794433594 47835.078125 167.1607208251953 4518.68017578125 173.48609924316406 5451.970703125 177.92410278320312 4454.884765625 190.343505859375 3918.430419921875 190.88967895507812 4097.439453125 190.99404907226562 4948.0791015625 191.0179901123047 5494.28662109375 191.04441833496094 8305.0 191.10633850097656 45082.62109375 191.16810607910156 9743.04296875 191.18319702148438 6374.779296875 191.2164306640625 3479.888671875 191.23184204101562 3972.5302734375 191.29800415039062 3654.101806640625 191.3284454345703 4568.00146484375 192.22740173339844 7723.89208984375 194.0533447265625 7486.9228515625 194.0650177001953 7051.12841796875 194.0815887451172 8187.18115234375 194.11114501953125 10295.869140625 194.1303253173828 6975.82275390625 194.18894958496094 5259.33837890625 194.23667907714844 12308.828125 194.29891967773438 10293.376953125 194.34092712402344 5084.53271484375 194.3841094970703 6198.90673828125 194.42327880859375 5650.89599609375 200.09078979492188 8534.275390625 208.72705078125 3865.457275390625 233.6188201904297 4496.64501953125 261.1862487792969 5672.990234375 271.0719299316406 11594.126953125 283.8630065917969 17587.419921875 313.23846435546875 4430.236328125 321.09130859375 7114.0830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676791 PEPMASS=349.069702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676791 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676791 SCANS=1033 85.33038330078125 4219.83740234375 85.34236907958984 11493.337890625 86.97032165527344 6484.7578125 90.08207702636719 3251.318359375 91.05561065673828 29104.20703125 93.06202697753906 5691.14404296875 93.08190155029297 10080.9033203125 93.08834838867188 10785.2490234375 93.09585571289062 8485.416015625 93.10723876953125 6842.58544921875 93.11180877685547 5656.3720703125 93.1181640625 13103.546875 93.12445068359375 7923.595703125 93.13470458984375 7220.64794921875 93.14598846435547 9904.8740234375 93.17185974121094 9579.7509765625 93.19437408447266 4032.225341796875 93.19804382324219 5471.4580078125 93.2110595703125 4254.1298828125 93.21878814697266 5106.85986328125 93.2380142211914 5947.58447265625 93.27014923095703 4723.6708984375 102.67969512939453 4867.76123046875 112.93711853027344 4049.56982421875 117.03309631347656 6807.78955078125 121.30492401123047 4018.145751953125 124.9656753540039 4261.7421875 129.99185180664062 3564.966796875 130.00221252441406 8773.7353515625 130.0146026611328 10754.0126953125 130.02383422851562 8957.89453125 130.04440307617188 11770.337890625 130.05307006835938 6493.7080078125 130.06529235839844 4612.3271484375 130.08180236816406 8295.318359375 130.09732055664062 11604.8447265625 130.14073181152344 5388.326171875 130.15475463867188 5644.638671875 131.18386840820312 5192.16796875 163.04022216796875 560142.125 167.16104125976562 4093.91845703125 173.022216796875 14103.3916015625 185.02198791503906 777656.625 192.2330322265625 10350.8349609375 194.1956024169922 6448.21337890625 194.214111328125 9908.900390625 194.2510986328125 10111.216796875 194.27622985839844 6242.904296875 194.3060760498047 7878.27880859375 194.32675170898438 7088.2119140625 194.34828186035156 7977.580078125 194.36863708496094 10959.6640625 194.44960021972656 9080.78515625 199.25155639648438 7417.43603515625 200.0781707763672 7583.095703125 203.03326416015625 7443.10693359375 206.37322998046875 4656.86376953125 217.01187133789062 13237.2138671875 233.7560272216797 5433.70654296875 233.86607360839844 4652.90576171875 233.90731811523438 4894.60400390625 240.70101928710938 4241.8583984375 244.75833129882812 4152.18310546875 261.1903381347656 8141.51806640625 266.3644714355469 4589.6865234375 271.0798645019531 12621.1875 277.0865173339844 22290.48046875 283.8636169433594 12669.80078125 289.0016174316406 3902.22705078125 295.0948791503906 10214.7236328125 321.127685546875 5677.3203125 321.19317626953125 5952.60498046875 321.33197021484375 6106.33544921875 321.501953125 4371.07177734375 341.1497497558594 14321.34375 341.3518981933594 12557.3671875 341.3864440917969 23232.484375 354.0632019042969 13964.6904296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676792 PEPMASS=163.040253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676792 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676792 SCANS=754 54.56196594238281 5728.0576171875 54.56459426879883 5488.37060546875 54.567745208740234 5244.93359375 54.571311950683594 12178.5205078125 54.57344055175781 14759.9560546875 54.576351165771484 15637.0400390625 54.5789909362793 11510.091796875 54.58364486694336 22119.95703125 54.58726119995117 11257.107421875 54.59066390991211 29327.40234375 54.59316635131836 18440.37890625 54.59906768798828 22288.61328125 54.602447509765625 14711.4580078125 54.60706329345703 13696.3369140625 54.61529541015625 13450.4521484375 54.62081527709961 21981.27734375 54.62419128417969 8578.486328125 54.633583068847656 15706.8642578125 54.640052795410156 8031.1787109375 54.646514892578125 18728.2578125 54.65227127075195 10036.9326171875 54.6583137512207 18101.6328125 54.664283752441406 6161.53173828125 54.669944763183594 13054.435546875 54.675804138183594 6296.17236328125 54.681678771972656 9976.5849609375 54.688751220703125 4638.2587890625 54.693458557128906 6294.29248046875 59.01420593261719 10211.8212890625 62.91083908081055 3841.0380859375 70.09033203125 7475.80126953125 70.09417724609375 5922.8125 70.09788513183594 9907.1552734375 70.10456848144531 13897.927734375 70.10741424560547 11532.9365234375 70.11509704589844 15405.361328125 70.12220764160156 10363.6533203125 70.12881469726562 18843.501953125 70.13260650634766 6813.56591796875 70.1460952758789 8420.369140625 70.15200805664062 10851.232421875 70.15567016601562 11474.7060546875 70.16314697265625 10972.052734375 70.17993927001953 10071.90625 70.18531036376953 6108.9111328125 70.18927001953125 4910.1181640625 70.1968994140625 8350.0751953125 70.19893646240234 7278.1064453125 70.20349884033203 4956.47216796875 70.21377563476562 7824.72998046875 70.22118377685547 4707.302734375 76.75071716308594 4224.298828125 79.04132843017578 3970.88525390625 84.49696350097656 3814.400146484375 84.73119354248047 3804.893798828125 85.30655670166016 4884.9228515625 85.31312561035156 13332.595703125 87.76078796386719 3968.843017578125 88.05340576171875 4265.916015625 88.54115295410156 4795.388671875 90.8036117553711 7972.90576171875 90.80694580078125 4618.40478515625 90.89674377441406 6996.86083984375 90.89911651611328 4580.7041015625 90.90968322753906 5429.0908203125 90.91214752197266 4847.73486328125 90.91500091552734 5867.60009765625 90.9170913696289 4675.94384765625 90.91990661621094 5433.85400390625 90.92295837402344 7850.3046875 90.93339538574219 8486.65234375 90.93550109863281 5763.9384765625 90.93840026855469 6562.357421875 90.94120788574219 8055.8076171875 90.94377899169922 7067.2470703125 90.94596862792969 6911.10107421875 90.94905090332031 7994.66455078125 90.95156860351562 7370.751953125 90.95420837402344 9534.841796875 90.95675659179688 8070.88525390625 90.95901489257812 7074.5361328125 90.96219635009766 9541.078125 90.96448516845703 8018.27294921875 90.96720123291016 8379.47265625 90.96993255615234 10371.947265625 90.97260284423828 11358.0888671875 90.97544860839844 11861.8310546875 90.98058319091797 12690.5517578125 90.98275756835938 10347.3515625 90.98583221435547 13908.7275390625 90.98794555664062 10856.0859375 90.99024200439453 10111.1015625 90.99369812011719 18421.30859375 90.9961929321289 14764.556640625 91.00167083740234 21807.423828125 91.00695037841797 22832.212890625 91.01482391357422 27978.294921875 91.01696014404297 22398.71484375 91.02249145507812 28176.111328125 91.02511596679688 29124.19140625 91.02769470214844 32430.923828125 91.03028869628906 33433.7890625 91.03276062011719 33725.5078125 91.03575134277344 47350.08203125 91.03776550292969 39102.64453125 91.04085540771484 50358.73046875 91.04339599609375 59234.1796875 91.046142578125 65857.3203125 91.05565643310547 9652836.0 91.06726837158203 65583.1953125 91.0693588256836 55933.2578125 91.07240295410156 54520.1796875 91.07755279541016 40492.171875 91.08019256591797 36793.80859375 91.0824203491211 30329.37890625 91.08533477783203 28915.408203125 91.08793640136719 26729.880859375 91.0907974243164 28319.28125 91.09327697753906 25497.599609375 91.09864044189453 23524.576171875 91.10148620605469 23049.7109375 91.10669708251953 20863.12890625 91.11194610595703 20347.083984375 91.1168441772461 13072.7734375 91.11971282958984 15622.2119140625 91.12234497070312 13569.9111328125 91.12770080566406 14114.111328125 91.13307189941406 14666.1826171875 91.13800048828125 9978.130859375 91.14053344726562 9340.1279296875 91.14312744140625 8865.73828125 91.14615631103516 11092.1044921875 91.1513442993164 11209.423828125 91.15595245361328 6411.59375 91.15924072265625 9512.69140625 91.16106414794922 6548.27783203125 91.1644515991211 7805.7109375 91.16986083984375 10286.052734375 91.17522430419922 8298.3525390625 91.1801986694336 7938.33154296875 91.18267059326172 6564.3671875 91.18559265136719 6957.3896484375 91.1907958984375 6087.5498046875 91.19261932373047 4345.56640625 91.19598388671875 6211.0029296875 91.1987533569336 5958.21044921875 91.20911407470703 5166.9443359375 91.21192169189453 4743.50390625 91.30846405029297 7168.3818359375 93.03504943847656 13166.6259765625 93.33092498779297 9951.5498046875 93.3470687866211 12891.177734375 93.35807037353516 12454.90625 93.36402893066406 8789.037109375 93.38958740234375 9614.162109375 93.39904022216797 9324.6162109375 93.41936492919922 8660.892578125 93.44639587402344 8810.7412109375 93.47187042236328 6250.9384765625 93.49732971191406 5305.79248046875 93.55840301513672 4360.85546875 130.36703491210938 10755.5712890625 130.3859405517578 8997.5048828125 130.4109649658203 5423.296875 130.429931640625 8476.83203125 130.45205688476562 7627.8798828125 130.487548828125 8997.486328125 130.5223388671875 4040.78076171875 130.52931213378906 6009.01806640625 130.5751190185547 4885.68310546875 135.04551696777344 66996.8203125 145.78704833984375 4408.1787109375 163.0404510498047 915787.8125 164.04368591308594 46203.31640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676793 PEPMASS=327.088043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676793 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676793 SCANS=764 85.13294982910156 4000.198486328125 85.31745147705078 13584.10546875 85.3308334350586 4277.158203125 88.51578521728516 4211.052734375 90.11823272705078 3858.008544921875 90.93283081054688 3840.02685546875 93.34601593017578 5438.1435546875 93.36143493652344 9423.0283203125 93.37268829345703 10685.9794921875 93.38246154785156 11542.1689453125 93.39199829101562 8576.3359375 93.42098999023438 10909.2373046875 93.43089294433594 6171.8828125 93.43405151367188 6515.4873046875 93.44548034667969 7353.0166015625 93.45210266113281 8925.37109375 93.45724487304688 5232.90673828125 93.47805786132812 7720.513671875 93.50284576416016 5679.4462890625 93.52801513671875 7358.7451171875 93.5544662475586 6174.2919921875 93.68321990966797 4235.5537109375 94.78271484375 4151.076171875 94.82990264892578 4163.45947265625 95.17024993896484 4244.36279296875 101.43376922607422 3884.80126953125 120.50074768066406 5243.51611328125 130.364501953125 4736.93701171875 130.3834228515625 5574.31787109375 130.4079132080078 11000.826171875 130.4237060546875 10449.9384765625 130.4877471923828 5892.28662109375 130.5311737060547 8158.4638671875 130.57627868652344 5472.63232421875 163.04013061523438 43882.234375 166.99208068847656 4028.35693359375 167.15963745117188 6179.49853515625 190.96885681152344 3957.630126953125 190.99989318847656 7474.71142578125 191.02964782714844 7959.31884765625 191.05455017089844 8878.3095703125 191.109130859375 48068.4921875 191.16793823242188 11319.7998046875 191.21682739257812 3528.097900390625 191.2473602294922 4571.1357421875 191.28192138671875 4017.66748046875 191.6011199951172 4342.21923828125 192.22825622558594 7440.13720703125 194.78318786621094 8372.228515625 194.79400634765625 8682.755859375 194.813232421875 3820.41943359375 194.82838439941406 8952.6591796875 194.8759002685547 8419.1181640625 194.91851806640625 6889.81591796875 194.9446258544922 10996.8720703125 195.0189971923828 9086.740234375 195.09483337402344 6107.2373046875 195.1761932373047 6798.9736328125 200.04522705078125 8197.4521484375 206.37059020996094 6599.46337890625 256.5548400878906 3521.083251953125 261.1863708496094 8519.0478515625 271.0698547363281 10422.69140625 272.5543518066406 4612.53125 281.34344482421875 4691.7080078125 282.2583923339844 3933.261474609375 283.8619384765625 10008.4365234375 287.09722900390625 3988.806884765625 321.96221923828125 4716.19482421875 332.3498840332031 4388.06494140625 336.9739685058594 4211.41943359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676794 PEPMASS=349.069489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676794 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676794 SCANS=1079 85.3207778930664 4354.32861328125 85.3341064453125 9390.7958984375 85.34801483154297 4233.46435546875 86.97022247314453 11192.744140625 89.27064514160156 3808.88720703125 91.05567169189453 32129.912109375 93.3924560546875 5949.15625 93.4120864868164 8356.2783203125 93.42078399658203 10624.80859375 93.42435455322266 9846.349609375 93.4410400390625 6441.71630859375 93.44656372070312 6954.9521484375 93.45636749267578 6620.8193359375 93.46322631835938 8463.28125 93.47835540771484 4529.3515625 93.48595428466797 8893.724609375 93.49479675292969 8401.00390625 93.5047836303711 5248.11083984375 93.51625061035156 5259.58642578125 93.55037689208984 6622.3984375 94.52037048339844 3717.286865234375 117.0332260131836 7080.37890625 124.36144256591797 3598.851806640625 130.45919799804688 3790.006591796875 130.4719696044922 7686.349609375 130.48101806640625 3868.810791015625 130.50006103515625 7375.8935546875 130.51673889160156 11200.3974609375 130.56558227539062 7028.95703125 130.58802795410156 5489.3388671875 130.60279846191406 4801.240234375 130.62860107421875 6915.32275390625 130.6449432373047 3832.996337890625 130.66493225097656 4027.07470703125 161.76622009277344 3598.760986328125 163.0402374267578 574298.5625 167.1317596435547 3801.37353515625 173.0220947265625 12271.5986328125 173.09669494628906 4100.01953125 185.02197265625 728339.0 187.39817810058594 4478.52783203125 192.25216674804688 8305.0224609375 194.889404296875 9050.0380859375 194.9099578857422 5246.45751953125 194.93798828125 8788.0302734375 194.96620178222656 7605.32177734375 195.0038604736328 4462.142578125 195.02096557617188 9381.3466796875 195.04737854003906 11451.8232421875 195.0693359375 6702.724609375 195.1415252685547 8651.9638671875 195.17103576660156 5722.54296875 195.2230987548828 5132.4912109375 195.24728393554688 4556.41552734375 195.26785278320312 5159.474609375 195.29217529296875 4840.42529296875 195.42872619628906 4646.55126953125 199.20867919921875 7061.6005859375 200.02658081054688 11131.92578125 203.03038024902344 7763.287109375 217.01199340820312 19846.224609375 229.5134735107422 4168.15478515625 229.9072723388672 5572.75390625 247.0549774169922 4525.68310546875 261.1964111328125 4391.60498046875 271.1064758300781 10633.208984375 277.0862121582031 27622.107421875 279.0625915527344 4504.60791015625 283.8609619140625 13438.6298828125 289.64892578125 3980.845703125 294.3009033203125 3840.203857421875 295.0959777832031 9402.033203125 322.1617126464844 4337.8837890625 322.26708984375 4333.65576171875 322.30126953125 5792.17041015625 322.3465270996094 4787.8466796875 322.3830261230469 4291.6923828125 322.53118896484375 4627.662109375 322.6519470214844 4025.805419921875 326.3117980957031 4171.1025390625 341.1566162109375 7259.29150390625 341.2397766113281 7223.94677734375 341.33447265625 24232.19921875 341.4365234375 4765.34814453125 354.0993347167969 11914.6884765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676795 PEPMASS=163.04039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676795 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676795 SCANS=738 54.15302658081055 58823.234375 54.564815521240234 151106.765625 54.56806564331055 122789.390625 54.57625198364258 309843.25 54.579383850097656 243682.734375 54.58442687988281 299737.40625 54.58745193481445 355382.71875 54.58921813964844 241084.859375 54.59174346923828 214313.65625 54.596012115478516 372247.40625 54.60237503051758 320184.03125 54.605342864990234 181904.765625 54.610164642333984 156409.9375 54.61284255981445 294746.03125 54.61513900756836 261002.046875 54.61846923828125 177489.953125 54.62233352661133 157673.921875 54.62586975097656 239678.140625 54.63029861450195 169219.15625 54.63410949707031 133668.765625 54.63636779785156 207295.5625 54.639217376708984 138260.25 54.64222717285156 135311.15625 54.647823333740234 215101.0625 54.65070724487305 183018.359375 54.65382385253906 93666.046875 54.659610748291016 128543.640625 54.66246795654297 156397.296875 54.665584564208984 104663.28125 54.66859817504883 70439.140625 54.67133712768555 101539.8359375 54.67432403564453 131459.859375 54.67800521850586 59362.5234375 54.679527282714844 52447.4609375 54.68596267700195 72407.96875 59.01432800292969 80558.875 61.03739929199219 49897.67578125 62.05906677246094 49497.421875 70.09485626220703 97185.828125 70.09868621826172 156288.0 70.10595703125 130277.7578125 70.11085510253906 187469.28125 70.11418914794922 261598.75 70.12350463867188 230399.421875 70.12844848632812 64424.65625 70.13226318359375 94236.859375 70.14228057861328 144261.359375 70.14850616455078 184890.84375 70.16068267822266 54973.4765625 70.16597747802734 120123.4375 70.17797088623047 74210.2421875 70.18221282958984 168886.15625 70.19548797607422 98036.1328125 70.19912719726562 129931.2421875 70.21234893798828 70449.1015625 70.21607208251953 64463.984375 70.22053527832031 67169.390625 70.2285385131836 56495.60546875 70.23314666748047 72036.1015625 72.19123840332031 51235.8984375 74.12396240234375 49650.15234375 85.29830932617188 61710.14453125 85.31147003173828 180170.5625 89.55973052978516 57015.1328125 90.95955657958984 61809.99609375 90.96227264404297 113731.546875 90.96761322021484 103132.2421875 90.97233581542969 72785.0078125 90.97518157958984 68871.5390625 90.97765350341797 60905.8046875 90.98329162597656 106637.4453125 90.9870376586914 87496.65625 90.99097442626953 96473.8828125 90.99324798583984 93262.6328125 90.99628448486328 95784.609375 90.99810791015625 75851.171875 91.00157165527344 137559.765625 91.00430297851562 128444.3671875 91.0094223022461 129736.6328125 91.01180267333984 134507.25 91.01466369628906 154936.453125 91.0169448852539 137642.671875 91.01982116699219 173789.34375 91.02252197265625 188951.546875 91.0248031616211 169904.171875 91.02764129638672 203281.640625 91.03047180175781 259462.921875 91.0323486328125 212445.671875 91.03572082519531 337519.34375 91.0380859375 298112.21875 91.04061889648438 321311.46875 91.04365539550781 471667.65625 91.0556640625 69339560.0 91.06491088867188 411766.0625 91.0697250366211 410235.25 91.07208251953125 321774.09375 91.07466125488281 278873.5625 91.07766723632812 309930.5 91.08287048339844 246566.25 91.08529663085938 199501.78125 91.08790588378906 175604.4375 91.09053802490234 170759.578125 91.09333038330078 166165.203125 91.09577941894531 146097.125 91.09832763671875 123699.8046875 91.10112762451172 130229.4296875 91.1040267944336 150662.84375 91.10868835449219 90268.0859375 91.11202239990234 140744.71875 91.1172103881836 128280.09375 91.12215423583984 76228.3359375 91.12511444091797 106088.5 91.13300323486328 113272.7734375 92.21792602539062 54174.0859375 93.31198120117188 73772.1015625 93.31795501708984 73658.8203125 93.32390594482422 85370.84375 93.34196472167969 162559.96875 93.34869384765625 203852.28125 93.3560791015625 108533.3828125 93.3616943359375 70281.78125 93.37060546875 84359.2421875 93.38301086425781 118104.6484375 93.3936538696289 121283.7890625 93.4001693725586 80012.1328125 93.41288757324219 67408.2734375 93.42082977294922 116535.8984375 93.42568969726562 74516.046875 93.44023132324219 105870.1171875 93.44625091552734 77400.0859375 93.46614074707031 92053.15625 93.49358367919922 62008.18359375 122.09349060058594 57728.4765625 123.37181091308594 48697.39453125 130.3452911376953 77104.9765625 130.35763549804688 76825.3671875 130.37149047851562 165695.40625 130.39109802246094 95357.546875 130.41453552246094 149453.84375 130.44723510742188 62634.0 130.4768829345703 113523.921875 130.52102661132812 66746.4140625 131.20411682128906 100070.046875 135.04554748535156 546333.875 157.38565063476562 64344.48046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676796 PEPMASS=327.088104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676796 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676796 SCANS=742 81.60123443603516 3639.213623046875 84.51929473876953 3698.703857421875 85.31014251708984 12189.5380859375 85.3162841796875 5817.78515625 85.32427215576172 6768.37158203125 85.41825103759766 4038.269287109375 88.513671875 3959.684814453125 93.32750701904297 3845.342529296875 93.33927154541016 5877.166015625 93.34368896484375 9239.193359375 93.34917449951172 8121.3515625 93.35586547851562 8987.435546875 93.3601303100586 10016.4375 93.36823272705078 10149.978515625 93.37466430664062 4720.06396484375 93.38013458251953 5815.66357421875 93.40164184570312 4465.04248046875 93.40763092041016 8652.501953125 93.41425323486328 8699.61328125 93.42034149169922 6613.97021484375 93.42831420898438 8720.2041015625 93.43265533447266 4472.92529296875 93.44438171386719 6804.41796875 93.4599838256836 5236.61767578125 93.46527862548828 5334.58447265625 93.47019958496094 4625.2587890625 93.48587036132812 4951.84228515625 93.51429748535156 5110.5205078125 96.97281646728516 3979.05712890625 103.0560531616211 4001.203857421875 114.59307098388672 4323.12548828125 115.55648803710938 4709.76025390625 130.36231994628906 4102.95556640625 130.37490844726562 7866.1015625 130.38099670410156 5059.6767578125 130.4015655517578 6642.80810546875 130.41073608398438 3934.67041015625 130.43418884277344 4772.23388671875 130.4598846435547 10533.591796875 130.5127410888672 6470.94140625 131.18502807617188 4932.03076171875 149.35455322265625 4384.57470703125 163.0403594970703 41109.984375 167.1623077392578 5313.47705078125 173.0077362060547 3895.97119140625 178.62710571289062 4378.47998046875 190.9113311767578 4007.599853515625 190.97640991210938 5485.6796875 190.99681091308594 4520.4130859375 191.03868103027344 9345.2744140625 191.10731506347656 44957.81640625 191.17337036132812 9756.47265625 191.2342987060547 6642.2666015625 191.29617309570312 4764.0341796875 191.40048217773438 4007.581787109375 192.233154296875 7074.220703125 194.75697326660156 9992.05859375 194.7847442626953 8493.2734375 194.83729553222656 3727.688720703125 194.85000610351562 7084.341796875 194.86354064941406 6781.4150390625 194.89500427246094 8249.33984375 194.91819763183594 11136.1650390625 194.9755859375 7679.2119140625 195.05979919433594 4299.34130859375 195.07298278808594 5709.13427734375 195.1450653076172 3581.698486328125 199.18267822265625 6852.55224609375 199.99658203125 8553.15234375 206.3733673095703 6216.01904296875 214.18263244628906 4386.826171875 245.2689971923828 4407.35791015625 261.191650390625 8467.3818359375 271.0809020996094 10462.732421875 279.32818603515625 4083.27880859375 279.9261474609375 4227.1611328125 283.8634338378906 18113.109375 321.8589782714844 4168.27392578125 322.08404541015625 6453.38134765625 322.1261291503906 4576.33544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676797 PEPMASS=349.069214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676797 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676797 SCANS=1020 85.32810974121094 8796.9365234375 85.33352661132812 11273.05859375 86.97000122070312 7722.3896484375 88.52494049072266 4851.78662109375 91.05548095703125 36735.11328125 93.3617935180664 4115.49658203125 93.371826171875 8405.33203125 93.38151550292969 7194.771484375 93.38774871826172 9800.0146484375 93.39147186279297 6633.44287109375 93.39994812011719 7506.2646484375 93.4039077758789 5367.91845703125 93.42145538330078 5541.38232421875 93.42869567871094 8617.583984375 93.43904876708984 4540.39404296875 93.44330596923828 5904.080078125 93.44900512695312 10500.470703125 93.46135711669922 7891.89453125 93.49024963378906 6488.294921875 93.53166961669922 4443.18896484375 93.53697204589844 3718.865478515625 94.36398315429688 3379.78662109375 95.97823333740234 3504.6376953125 100.99073791503906 3864.434814453125 109.12814331054688 3696.9970703125 113.206298828125 4087.19775390625 114.97393035888672 4283.03173828125 130.4095458984375 4888.6435546875 130.42202758789062 5148.44775390625 130.43109130859375 8544.025390625 130.44308471679688 9831.2099609375 130.4752197265625 6428.2685546875 130.50088500976562 4397.1826171875 130.51406860351562 8688.7236328125 130.53285217285156 5652.04150390625 130.54681396484375 6425.64111328125 130.5933837890625 5674.43310546875 131.20542907714844 5011.37841796875 155.18833923339844 3976.748291015625 163.04017639160156 541917.1875 167.15762329101562 4630.5478515625 171.0601348876953 3729.847412109375 173.02191162109375 13006.0302734375 174.46690368652344 4414.47314453125 184.0816192626953 3848.207763671875 185.02191162109375 726315.5625 190.99269104003906 3401.886962890625 192.26295471191406 7338.83544921875 194.81439208984375 8701.9482421875 194.8273468017578 11423.7861328125 194.85284423828125 6585.20947265625 194.9004669189453 7978.6376953125 194.9301300048828 6308.4716796875 194.94175720214844 5603.69384765625 194.96592712402344 10463.869140625 195.01239013671875 6114.39208984375 195.0369873046875 5405.7900390625 195.18983459472656 5181.72802734375 195.22267150878906 4326.89501953125 199.18287658691406 7010.7998046875 199.9912567138672 9530.4990234375 203.0311279296875 7376.703125 206.36489868164062 7721.74853515625 214.22232055664062 4504.08642578125 217.01219177246094 18263.349609375 223.01747131347656 4228.33837890625 236.58750915527344 4522.73828125 245.38009643554688 3940.307373046875 261.1838684082031 7225.35986328125 262.7550048828125 4174.6005859375 271.1213073730469 14064.001953125 273.6103820800781 7468.92626953125 274.65625 4984.77197265625 277.0857238769531 30749.36328125 279.66900634765625 3701.4345703125 281.2580871582031 5659.44140625 281.4431457519531 4928.19384765625 283.8621826171875 12617.7021484375 295.095703125 6469.2255859375 295.68927001953125 4023.452880859375 322.0207824707031 4490.11279296875 322.1891784667969 6115.61279296875 322.37078857421875 5434.13720703125 340.8865966796875 4484.02294921875 341.1368408203125 9274.7626953125 341.22528076171875 5064.09326171875 341.2880554199219 4282.64599609375 341.33428955078125 24995.08984375 341.38153076171875 4854.1279296875 354.119384765625 15716.7412109375 354.9176940917969 4100.7978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676798 PEPMASS=163.040314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676798 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676798 SCANS=729 51.332855224609375 32812.96875 54.694759368896484 58028.41015625 54.697139739990234 61837.515625 54.70637893676758 153714.296875 54.71324157714844 73987.2890625 54.71566390991211 108309.21875 54.71825408935547 166403.921875 54.720970153808594 131051.0078125 54.72507095336914 237807.921875 54.72978591918945 113319.4140625 54.732582092285156 111502.2265625 54.7382926940918 142140.203125 54.74159240722656 69750.3125 54.744564056396484 68847.2421875 54.74658966064453 77685.5546875 54.75225830078125 155041.5 54.7559700012207 87890.953125 54.758995056152344 55572.22265625 54.76197814941406 104641.5703125 54.76472854614258 110337.8828125 54.76804733276367 71692.1484375 54.77201843261719 44167.53515625 54.77817916870117 114321.578125 54.7805290222168 41894.9453125 54.78343963623047 53119.41015625 54.789859771728516 145642.34375 54.79238510131836 44897.421875 54.79575729370117 32931.34375 54.801631927490234 111625.9296875 54.80398941040039 48409.3984375 54.81359100341797 80331.359375 54.81563949584961 46932.96875 54.8251953125 44924.90234375 54.83692932128906 44047.1015625 58.21739196777344 29106.2578125 59.0145149230957 77135.6015625 65.26371002197266 32310.466796875 70.24620819091797 30593.970703125 70.25047302246094 25649.015625 70.26216888427734 65702.015625 70.26712036132812 62354.6875 70.27052307128906 31820.71875 70.2796401977539 114864.09375 70.28388977050781 129861.4765625 70.28833770751953 59046.03515625 70.29145812988281 91819.578125 70.2982177734375 63227.1171875 70.30189514160156 86294.8671875 70.30455780029297 70000.359375 70.31253051757812 48250.52734375 70.31574249267578 37775.8515625 70.31934356689453 60002.01953125 70.32508087158203 98116.9921875 70.33341979980469 57831.98828125 70.34220123291016 50000.80859375 70.3483657836914 62793.4453125 70.35772705078125 42573.56640625 70.36517333984375 48123.765625 70.36823272705078 49577.1953125 70.38212585449219 49137.54296875 84.83875274658203 25509.134765625 85.2697525024414 44941.0625 85.2830810546875 93859.46875 90.92572021484375 55022.37890625 90.92749786376953 27547.16015625 90.94927978515625 56234.48828125 90.951416015625 32463.92578125 90.95455932617188 60104.234375 90.95687103271484 49662.390625 90.95942687988281 55233.8828125 90.9676284790039 66601.5078125 90.96981811523438 43747.375 90.97281646728516 68650.2265625 90.97522735595703 55228.1796875 90.97809600830078 66572.796875 90.98062133789062 69170.1796875 90.98297882080078 63024.91796875 90.98594665527344 82559.1640625 90.98834228515625 66246.203125 90.99119567871094 89323.09375 90.99359130859375 72182.8203125 90.99632263183594 79906.640625 90.99901580810547 97231.046875 91.00153350830078 96680.75 91.0042724609375 105245.9296875 91.00662994384766 88408.0234375 91.0096435546875 146246.484375 91.01168060302734 88581.1953125 91.01468658447266 126721.171875 91.01738739013672 163624.6875 91.01992797851562 147191.28125 91.02244567871094 138521.71875 91.02536010742188 205270.546875 91.0276107788086 159037.984375 91.030517578125 227485.328125 91.0331802368164 250855.65625 91.03546142578125 207490.5 91.03850555419922 341082.46875 91.04077911376953 260945.1875 91.04359436035156 319073.96875 91.0463638305664 323596.25 91.05565643310547 52146288.0 91.06468200683594 303663.0 91.0671615600586 335592.3125 91.06990814208984 339454.40625 91.07217407226562 236611.59375 91.07522583007812 293818.75 91.07731628417969 180671.3125 91.08043670654297 235782.21875 91.08297729492188 199190.890625 91.08552551269531 161844.984375 91.088134765625 143671.125 91.0909652709961 166999.8125 91.09334564208984 116011.75 91.09611511230469 148092.6875 91.09873962402344 131922.28125 91.10135650634766 115332.953125 91.10393524169922 99773.5546875 91.10661315917969 98250.2421875 91.1092758178711 96914.28125 91.1118392944336 86120.4296875 91.11454772949219 87756.6875 91.1170425415039 75466.1015625 91.11986541748047 90393.421875 91.12234497070312 72184.234375 91.12501525878906 70636.671875 91.12770080566406 74927.390625 91.1302719116211 64413.04296875 91.13276672363281 56474.4765625 91.13573455810547 78266.7421875 91.1375503540039 42567.890625 91.30730438232422 44757.26171875 93.03441619873047 40662.171875 93.53919219970703 60129.7890625 93.56111145019531 79256.875 93.56758880615234 94595.1015625 93.5788345336914 75905.9296875 93.58889770507812 61135.0234375 93.59446716308594 59836.53515625 93.61397552490234 79467.765625 93.62484741210938 50769.56640625 93.631103515625 69624.5625 93.64288330078125 68935.4140625 93.67000579833984 70908.4609375 93.69654846191406 53186.77734375 93.70665740966797 39725.67578125 101.85869598388672 29422.279296875 116.89918518066406 27170.64453125 130.67979431152344 77661.828125 130.724609375 48077.390625 130.74696350097656 69795.96875 130.76522827148438 57582.8359375 130.7907257080078 47996.19140625 130.8040008544922 40908.578125 130.8451690673828 33603.05078125 135.0456085205078 372242.9375 138.8641357421875 29306.64453125 149.38330078125 34542.4921875 162.6248321533203 28897.203125 163.04037475585938 4575089.0 172.79763793945312 27133.755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676799 PEPMASS=327.088257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676799 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676799 SCANS=815 82.58443450927734 4201.23193359375 84.72978210449219 5433.916015625 85.29178619384766 13266.1015625 85.30699157714844 3497.899169921875 93.5445327758789 5202.8935546875 93.55879211425781 5893.3974609375 93.57009887695312 11249.1875 93.57784271240234 10153.11328125 93.58407592773438 12362.69140625 93.59471893310547 7039.70703125 93.60179901123047 5790.6953125 93.61376190185547 6424.732421875 93.62094116210938 9817.091796875 93.63177490234375 5251.14111328125 93.65984344482422 7236.15380859375 93.67167663574219 9268.9736328125 93.68635559082031 4782.4736328125 93.69563293457031 4780.41015625 93.70069122314453 4445.29345703125 93.72444152832031 5159.30224609375 99.63919830322266 4383.369140625 100.13385772705078 4042.46826171875 102.72640991210938 3508.343994140625 112.89067077636719 5005.69873046875 113.03956604003906 4111.47265625 113.25874328613281 4566.701171875 121.55570220947266 4030.189697265625 130.67506408691406 5149.62060546875 130.6885223388672 7021.72705078125 130.69900512695312 8438.33203125 130.7059783935547 4442.2900390625 130.72384643554688 6427.748046875 130.73123168945312 7590.546875 130.74571228027344 4173.6142578125 130.75132751464844 4858.2978515625 130.79176330566406 8011.54541015625 130.82342529296875 6713.63232421875 130.84181213378906 4249.90869140625 130.89271545410156 4535.4365234375 131.5596160888672 3736.46826171875 145.10862731933594 3791.0009765625 156.41172790527344 4254.705078125 176.1483154296875 3884.175048828125 189.49261474609375 5022.640625 190.99273681640625 5977.5986328125 191.0147247314453 6327.93212890625 191.03421020507812 7407.453125 191.05191040039062 7621.744140625 191.11196899414062 40869.72265625 191.1844482421875 9007.201171875 191.24757385253906 6646.61767578125 191.3296356201172 4055.18994140625 195.1818389892578 5028.16650390625 195.2025909423828 6015.24462890625 195.22377014160156 9737.5244140625 195.24156188964844 11003.525390625 195.271728515625 9800.4541015625 195.30111694335938 6164.4453125 195.33322143554688 7052.92822265625 195.3704071044922 8242.970703125 195.39276123046875 9965.0224609375 195.43344116210938 5828.65185546875 195.4502410888672 4471.45068359375 195.47348022460938 5322.58447265625 195.71258544921875 4647.8115234375 199.20558166503906 5441.10400390625 200.0252227783203 11074.240234375 200.55857849121094 4393.20166015625 206.25723266601562 8133.58447265625 217.2595672607422 4314.4296875 261.0406799316406 8345.9033203125 271.2449035644531 5054.0400390625 271.2814636230469 5690.255859375 271.32012939453125 6067.439453125 271.9435119628906 4003.1357421875 281.404052734375 4013.783935546875 283.8653869628906 17481.87109375 322.7669677734375 6503.31396484375 322.9298095703125 5298.53369140625 323.0257263183594 4831.06298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676800 PEPMASS=349.069489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676800 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676800 SCANS=1112 85.29863739013672 11454.62109375 91.05550384521484 28859.615234375 93.49629974365234 4056.099609375 93.51775360107422 12343.2763671875 93.52478790283203 7320.61279296875 93.53199005126953 8977.8779296875 93.54414367675781 11562.2626953125 93.55533599853516 7821.14599609375 93.57291412353516 8241.95703125 93.5839614868164 8012.703125 93.60535430908203 8954.185546875 93.62247467041016 4927.08447265625 93.63201904296875 10717.990234375 93.65846252441406 10281.8876953125 93.6851806640625 7761.43994140625 94.8453140258789 3596.185302734375 115.66911315917969 4002.011474609375 116.1124496459961 3750.67724609375 117.7325210571289 4640.16650390625 130.60086059570312 6030.12109375 130.60986328125 5328.9375 130.62539672851562 7298.6396484375 130.63609313964844 6227.23046875 130.64556884765625 8922.962890625 130.65184020996094 3713.00048828125 130.67892456054688 8634.9345703125 130.69094848632812 8776.0439453125 130.71116638183594 8070.20068359375 130.74693298339844 5537.453125 130.78228759765625 4849.42919921875 130.79258728027344 5635.7568359375 131.3183135986328 5256.705078125 131.81362915039062 3483.286376953125 137.2804718017578 4028.60302734375 163.0401611328125 390518.75 167.06495666503906 5054.20166015625 167.0966339111328 4563.15087890625 173.02273559570312 7558.9423828125 173.55615234375 3983.78955078125 173.65834045410156 3699.73828125 185.02197265625 562282.9375 186.13621520996094 4295.6943359375 195.08309936523438 6117.373046875 195.1175079345703 8673.73828125 195.1602783203125 12222.6142578125 195.20700073242188 12279.7177734375 195.26419067382812 7870.0986328125 195.29693603515625 8259.578125 195.35177612304688 3748.21826171875 195.37745666503906 5736.5712890625 195.39341735839844 7412.25390625 195.42193603515625 4011.97509765625 195.47129821777344 6286.58349609375 199.199462890625 5046.8642578125 200.0229949951172 7704.52294921875 206.25289916992188 5844.32666015625 217.01194763183594 9069.4736328125 250.43441772460938 4458.72216796875 261.04046630859375 7959.92431640625 271.3538818359375 9163.9404296875 273.1364440917969 3891.480224609375 277.0865173339844 14426.951171875 279.466552734375 4234.77880859375 283.8628234863281 20044.54296875 295.0936279296875 7938.939453125 298.2150573730469 4464.5732421875 322.5098571777344 4925.4150390625 322.668701171875 6409.22900390625 322.7684020996094 4592.14697265625 322.8701171875 4540.17431640625 332.2742614746094 4518.88525390625 340.9516296386719 9282.1669921875 341.1957092285156 28360.861328125 341.23974609375 4548.80078125 349.1763610839844 5846.375 354.1968078613281 5565.1943359375 354.4186096191406 9878.2724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676801 PEPMASS=163.040283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676801 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676801 SCANS=751 54.693641662597656 12160.8125 54.697330474853516 14786.671875 54.69987869262695 10736.78125 54.702392578125 15302.0595703125 54.70537185668945 29011.7890625 54.709171295166016 28610.537109375 54.71769332885742 40449.83984375 54.721900939941406 37907.203125 54.72694778442383 19294.00390625 54.7294807434082 15788.634765625 54.73160934448242 37449.44921875 54.736045837402344 44091.1640625 54.73945236206055 31267.412109375 54.7441291809082 24613.560546875 54.75507736206055 27089.36328125 54.759918212890625 23656.94921875 54.764461517333984 14551.427734375 54.767513275146484 20080.51171875 54.77150344848633 24016.28515625 54.77681350708008 17988.2265625 54.779972076416016 24549.025390625 54.7827033996582 18918.76171875 54.788455963134766 17762.0703125 54.79155731201172 20273.8515625 54.7939338684082 12482.537109375 54.80032730102539 10128.7509765625 54.803314208984375 19072.427734375 54.812034606933594 10825.810546875 54.81523895263672 13705.216796875 54.81739807128906 9836.5322265625 54.82353973388672 6983.23779296875 54.82695007324219 8535.43359375 54.83930969238281 7392.54541015625 56.49679183959961 6132.66796875 59.01412582397461 8862.6279296875 60.03864669799805 9974.248046875 61.30825424194336 6006.77587890625 65.26773071289062 6691.62353515625 65.93159484863281 7202.05224609375 70.25923156738281 7920.53662109375 70.26506042480469 13956.310546875 70.26858520507812 12651.0087890625 70.2728271484375 7224.4267578125 70.27864074707031 21995.03515625 70.28368377685547 24386.6328125 70.29057312011719 7950.544921875 70.29411315917969 13745.42578125 70.29784393310547 14744.1298828125 70.30120086669922 18556.154296875 70.3042221069336 14920.7314453125 70.313232421875 19665.810546875 70.32227325439453 12782.5849609375 70.33208465576172 13622.22265625 70.33883666992188 16892.904296875 70.34601593017578 17391.173828125 70.3508529663086 8565.771484375 70.35581970214844 13553.55859375 70.36360931396484 14987.1435546875 70.37837219238281 7785.30810546875 70.38104248046875 9281.953125 85.26362609863281 9051.6083984375 85.27959442138672 21055.484375 85.29334259033203 10737.1015625 90.90473175048828 13293.759765625 90.90682983398438 6793.2080078125 90.91515350341797 10004.66796875 90.9173812866211 8253.220703125 90.92295837402344 10674.57421875 90.9251708984375 7446.4521484375 90.92830657958984 14566.5185546875 90.93055725097656 8984.7236328125 90.9388427734375 14750.9208984375 90.94402313232422 17306.369140625 90.94624328613281 10804.8642578125 90.94926452636719 15874.2841796875 90.95137786865234 10234.697265625 90.95453643798828 17497.40234375 90.95684051513672 12721.54296875 90.95960235595703 14676.7919921875 90.96228790283203 14933.78125 90.9648666381836 19226.54296875 90.96748352050781 15627.13671875 90.96983337402344 12276.4697265625 90.9728012084961 20507.583984375 90.9753646850586 17908.169921875 90.97799682617188 18592.40234375 90.98027801513672 14555.6259765625 90.98343658447266 29793.32421875 90.98847961425781 19931.873046875 90.99130249023438 35114.77734375 90.9964599609375 28696.62109375 90.99871826171875 19632.6953125 91.00162506103516 33117.828125 91.00415802001953 29854.4375 91.00698852539062 35091.046875 91.00885009765625 23034.9140625 91.01227569580078 46151.703125 91.0145492553711 31604.845703125 91.01710510253906 30980.927734375 91.0201416015625 54601.49609375 91.022216796875 35939.5234375 91.02532958984375 57536.06640625 91.02767181396484 47332.30859375 91.03059387207031 70407.703125 91.03303527832031 60077.55078125 91.03563690185547 62181.296875 91.03848266601562 93575.75 91.04084014892578 86562.984375 91.04366302490234 97160.34375 91.04608154296875 86072.5078125 91.05565643310547 14670829.0 91.06439971923828 83727.078125 91.06724548339844 102697.234375 91.06980895996094 91480.7734375 91.07239532470703 78528.6640625 91.0750732421875 85160.9609375 91.07772064208984 67591.9921875 91.0800552368164 47870.0546875 91.08308410644531 60819.20703125 91.08537292480469 42011.84765625 91.08834075927734 54189.7734375 91.09071350097656 39717.46484375 91.09356689453125 45753.75390625 91.09610748291016 37796.375 91.0985336303711 29677.177734375 91.10151672363281 39767.44921875 91.103759765625 26348.900390625 91.10668182373047 28902.171875 91.1091079711914 23977.58984375 91.11203002929688 36156.359375 91.11428833007812 22456.09765625 91.11723327636719 25695.052734375 91.11956024169922 19796.96875 91.1224136352539 25983.486328125 91.12512969970703 23199.228515625 91.1270980834961 14088.1552734375 91.13050079345703 29033.16015625 91.1356201171875 19010.193359375 91.1380386352539 15460.1259765625 91.1410140991211 22770.37109375 91.14875030517578 16648.083984375 91.15125274658203 13822.7470703125 91.15406036376953 15756.916015625 91.15632629394531 10926.859375 91.15933990478516 15460.3330078125 91.16181182861328 12746.3583984375 91.16996002197266 18875.619140625 91.18047332763672 15797.591796875 92.64412689208984 6422.2587890625 93.03469848632812 12637.0634765625 93.54942321777344 6295.25146484375 93.55535125732422 10206.47265625 93.56067657470703 18605.765625 93.56745147705078 16675.388671875 93.57627868652344 9206.27734375 93.5885009765625 18510.380859375 93.59356689453125 14917.9736328125 93.60077667236328 6141.146484375 93.61250305175781 20300.060546875 93.62550354003906 7841.11474609375 93.64114379882812 9161.9306640625 93.64738464355469 6092.9814453125 93.65628051757812 9621.1064453125 93.66402435302734 11659.880859375 93.67271423339844 7386.0224609375 93.68376159667969 8048.50732421875 93.69004821777344 12743.705078125 93.70124053955078 6072.68603515625 94.43473052978516 7452.90478515625 118.7529296875 5994.8671875 130.67420959472656 11502.595703125 130.6868438720703 10961.6083984375 130.7076416015625 10759.4423828125 130.7277374267578 9305.7978515625 130.74343872070312 7328.07763671875 130.75157165527344 9477.6064453125 130.77554321289062 12078.14453125 130.8216552734375 9744.0205078125 130.86373901367188 7112.6787109375 130.90582275390625 6369.87890625 135.0454559326172 100905.9140625 136.1275634765625 6018.54931640625 137.1171112060547 6640.88037109375 141.3887176513672 6408.59326171875 144.4560546875 6577.1279296875 158.91700744628906 7896.30908203125 162.93687438964844 9128.62890625 162.9485626220703 10567.9130859375 162.96133422851562 12109.853515625 162.97203063964844 10140.521484375 162.98028564453125 15225.5205078125 162.9880828857422 15313.57421875 162.99949645996094 25465.2890625 163.0113067626953 21285.564453125 163.015869140625 22373.9140625 163.0403289794922 4608777.0 163.06809997558594 23707.560546875 163.07229614257812 21863.51171875 163.0861358642578 18623.677734375 163.0929412841797 16756.896484375 163.10433959960938 11292.4658203125 163.10987854003906 10186.5380859375 163.11846923828125 13452.8798828125 163.130859375 10469.8779296875 163.13841247558594 8286.654296875 163.15101623535156 8391.4482421875 164.0435028076172 41055.1171875 171.0811004638672 6931.72900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676802 PEPMASS=327.087769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676802 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676802 SCANS=979 82.87487030029297 3539.6796875 84.69300079345703 3674.093505859375 85.28233337402344 3883.5302734375 85.28543853759766 5614.75244140625 85.29388427734375 10064.375 93.51486206054688 4854.28173828125 93.51949310302734 5232.76611328125 93.53285217285156 8032.4072265625 93.5411376953125 11248.6611328125 93.54756164550781 5246.95849609375 93.55040740966797 4698.10302734375 93.5593032836914 11118.857421875 93.5684585571289 7916.765625 93.5870361328125 6619.923828125 93.59782409667969 8429.9345703125 93.61219024658203 5701.94384765625 93.61912536621094 5149.9931640625 93.62513732910156 8656.7822265625 93.6369857788086 7350.59033203125 93.64360809326172 4950.4921875 93.65202331542969 6499.642578125 93.68098449707031 4374.763671875 101.84471130371094 3851.322509765625 104.27142333984375 3687.671142578125 130.63441467285156 6623.9658203125 130.64503479003906 9261.9169921875 130.66641235351562 3963.607177734375 130.6710205078125 4217.5009765625 130.67982482910156 6776.451171875 130.7045135498047 6085.3828125 130.71316528320312 5623.103515625 130.72891235351562 7161.32568359375 130.75180053710938 5799.49462890625 130.77603149414062 5557.8994140625 130.78616333007812 5305.39453125 130.79443359375 5783.15478515625 138.100830078125 3804.595458984375 145.5883331298828 4641.87353515625 157.38795471191406 4279.208984375 173.5209197998047 5372.88525390625 175.14596557617188 3350.833251953125 183.40440368652344 4090.521484375 190.9903564453125 3705.86962890625 191.00631713867188 4197.30224609375 191.0417022705078 5678.2998046875 191.10560607910156 38926.21484375 191.11602783203125 38578.16796875 191.1709442138672 8222.9697265625 191.19363403320312 7083.81787109375 191.24636840820312 4130.8779296875 192.2669219970703 8797.0234375 195.117431640625 5553.4931640625 195.1373291015625 6457.30322265625 195.15614318847656 8292.8076171875 195.18809509277344 10593.8955078125 195.21810913085938 7448.10498046875 195.24639892578125 8053.1279296875 195.2630615234375 6761.78369140625 195.3122100830078 9436.638671875 195.39080810546875 9326.083984375 195.473876953125 6922.56787109375 199.07887268066406 4050.549072265625 200.01449584960938 7848.54541015625 206.22967529296875 3936.978759765625 214.2208709716797 4705.46875 229.19932556152344 4086.5205078125 235.4016876220703 4008.59814453125 236.91473388671875 3948.9892578125 244.6840057373047 3919.2451171875 261.02557373046875 4999.78759765625 271.1275329589844 11807.4736328125 283.86309814453125 16807.755859375 322.70294189453125 4892.451171875 322.7507019042969 6290.6044921875 322.879638671875 6505.2412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676803 PEPMASS=349.06955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676803 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676803 SCANS=1162 85.28933715820312 9539.767578125 85.29450988769531 8274.7880859375 85.30757904052734 5115.50390625 85.3143081665039 5744.369140625 85.83040618896484 4755.07568359375 91.05552673339844 21693.564453125 91.9826889038086 3844.94921875 93.5477523803711 5257.1005859375 93.56583404541016 8476.2802734375 93.57623291015625 15004.0322265625 93.58918762207031 10564.69140625 93.59600830078125 5050.34716796875 93.60269165039062 9251.2158203125 93.60975646972656 5751.93701171875 93.62215423583984 12815.3291015625 93.63648986816406 6196.6767578125 93.64900207519531 5382.54052734375 93.66207885742188 5461.318359375 93.67338562011719 8013.67431640625 93.69905090332031 4261.634765625 112.85075378417969 3900.84375 124.7451400756836 4112.37548828125 130.68582153320312 7505.57177734375 130.71853637695312 5348.65087890625 130.73023986816406 8569.6943359375 130.7441864013672 5391.2578125 130.74981689453125 5659.44873046875 130.7657012939453 7799.56982421875 130.78550720214844 7487.6552734375 130.80296325683594 7268.81396484375 130.8309326171875 4929.251953125 130.84559631347656 4492.1728515625 131.1431884765625 5499.681640625 135.55543518066406 3758.615234375 138.0664825439453 3951.927978515625 163.0402069091797 429626.15625 165.354248046875 4162.39794921875 167.05787658691406 5403.20751953125 173.02188110351562 9683.2177734375 181.9548797607422 3454.3662109375 183.829833984375 4043.629150390625 185.02200317382812 584673.5 192.17298889160156 5857.89501953125 192.20928955078125 5237.17529296875 195.19309997558594 4784.4619140625 195.2088165283203 9626.8447265625 195.2346954345703 6614.8291015625 195.2606201171875 5738.416015625 195.2865753173828 12306.6083984375 195.32228088378906 3361.8115234375 195.3441162109375 6595.71923828125 195.38397216796875 8602.7333984375 195.42745971679688 6404.61767578125 195.46633911132812 9729.421875 195.49078369140625 5520.91845703125 195.5449981689453 4803.72021484375 199.1894073486328 5517.25 200.00936889648438 8441.9951171875 203.0317840576172 6274.58447265625 206.22119140625 5289.92529296875 206.24392700195312 4641.412109375 217.01072692871094 11210.3544921875 219.13858032226562 4335.52685546875 261.0237731933594 7882.8916015625 270.9951477050781 6360.00341796875 271.0492858886719 5396.80712890625 273.6158447265625 5059.0947265625 277.0854187011719 17207.138671875 283.864013671875 17690.990234375 295.09552001953125 10743.8388671875 322.8028564453125 10054.919921875 340.93511962890625 10696.5634765625 341.1838073730469 24388.66015625 341.2306823730469 9651.6201171875 349.1872253417969 5411.755859375 353.9565734863281 8165.83203125 354.0250549316406 6250.29150390625 354.5030822753906 3936.561279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676804 PEPMASS=163.040207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676804 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676804 SCANS=756 52.61992645263672 4383.19921875 54.746238708496094 5146.734375 54.748558044433594 6227.07568359375 54.75289535522461 10639.474609375 54.755863189697266 14606.8984375 54.758018493652344 18043.802734375 54.75986862182617 16999.56640625 54.76376724243164 23036.4296875 54.76688766479492 5780.90966796875 54.76932144165039 18392.951171875 54.77178955078125 17828.001953125 54.774391174316406 13978.9716796875 54.77582550048828 18165.97265625 54.77968978881836 17951.71484375 54.78754425048828 14709.841796875 54.791866302490234 8300.990234375 54.79601287841797 8073.92724609375 54.80295181274414 23827.603515625 54.806766510009766 19792.099609375 54.81156539916992 18231.859375 54.8162727355957 14742.720703125 54.81942367553711 10633.666015625 54.822509765625 8846.6767578125 54.826480865478516 4729.37109375 54.82875442504883 13871.6845703125 54.833168029785156 10358.2802734375 54.83777618408203 12929.8662109375 54.84117126464844 7278.86181640625 54.844627380371094 10416.2294921875 54.849517822265625 9680.041015625 54.85265350341797 5514.43505859375 54.85685348510742 4220.60986328125 54.86412811279297 7085.38427734375 54.86993408203125 5525.82470703125 54.87589645385742 8705.8369140625 54.88755416870117 7254.46728515625 54.89607238769531 4734.05908203125 54.9005012512207 6883.40185546875 54.91262435913086 4677.6328125 59.01424026489258 9754.2138671875 65.93893432617188 3699.03515625 70.31059265136719 4055.146728515625 70.32051086425781 5130.4052734375 70.32829284667969 10175.58984375 70.33220672607422 7629.31298828125 70.33743286132812 9488.7236328125 70.3454360961914 11494.91796875 70.34925842285156 13405.357421875 70.35508728027344 12211.060546875 70.36067962646484 10380.43359375 70.36778259277344 4556.80859375 70.37102508544922 6452.24560546875 70.38398742675781 7605.87109375 70.3893051147461 14991.43359375 70.40052032470703 12452.44921875 70.40396118164062 8817.3583984375 70.411376953125 7578.37451171875 70.41488647460938 7620.80712890625 70.42245483398438 5911.927734375 70.43184661865234 11453.0625 70.43621063232422 5695.81689453125 70.44873046875 5193.08056640625 70.49372100830078 3960.35888671875 70.52477264404297 4392.63134765625 72.84647369384766 3584.212646484375 80.91744995117188 3479.88818359375 84.73236846923828 3405.408447265625 84.84963989257812 4481.49560546875 84.88069915771484 3950.533447265625 85.27262115478516 12721.6455078125 85.28678894042969 4539.556640625 88.5283203125 3762.909912109375 90.80488586425781 9290.7802734375 90.93083953857422 6465.67626953125 90.93277740478516 3677.540283203125 90.94406127929688 8875.8173828125 90.94635772705078 7688.2509765625 90.9490737915039 8101.57861328125 90.9648666381836 8634.6005859375 90.96743774414062 8602.587890625 90.97289276123047 13378.1708984375 90.97502136230469 7790.4638671875 90.97799682617188 11778.8544921875 90.98048400878906 9699.8369140625 90.98328399658203 12515.234375 90.9859390258789 14279.4453125 90.98822784423828 10934.5830078125 90.99114990234375 15184.822265625 90.99376678466797 15424.8056640625 90.99613189697266 11635.9072265625 90.99893188476562 13945.8974609375 91.00162506103516 16871.57421875 91.00423431396484 17167.591796875 91.00675201416016 16680.01953125 91.00960540771484 22089.646484375 91.0118179321289 15224.873046875 91.0146484375 20817.47265625 91.01744842529297 27299.87890625 91.01982879638672 21593.59765625 91.02259063720703 26126.25390625 91.02531433105469 29862.146484375 91.02766418457031 25852.74609375 91.03059387207031 43919.99609375 91.03269958496094 29100.04296875 91.03582000732422 48718.5 91.03839111328125 47287.1796875 91.04071807861328 40015.69921875 91.04383087158203 70108.8046875 91.05561828613281 8356418.0 91.06468200683594 64489.4375 91.06670379638672 45838.23046875 91.0699462890625 60138.0078125 91.07237243652344 43282.27734375 91.07489776611328 33973.17578125 91.07787322998047 47269.08984375 91.08008575439453 28243.61328125 91.0830307006836 37438.65625 91.08549499511719 27298.455078125 91.08818817138672 25344.416015625 91.0909423828125 26855.482421875 91.09326171875 19058.255859375 91.09619903564453 24445.580078125 91.0987548828125 20840.427734375 91.101318359375 17323.919921875 91.1038589477539 15027.935546875 91.10675811767578 20699.30078125 91.1089859008789 13015.22265625 91.11199951171875 17413.54296875 91.11442565917969 13630.10546875 91.11712646484375 13263.7470703125 91.11982727050781 13693.01953125 91.12232971191406 11635.349609375 91.12511444091797 13347.236328125 91.12753295898438 10941.3447265625 91.13567352294922 11995.16796875 91.13782501220703 7312.05712890625 91.14353942871094 10163.419921875 91.14575958251953 6516.7548828125 91.16462707519531 8689.0869140625 91.16669464111328 4881.4189453125 93.03433990478516 7884.74169921875 93.62944793701172 7941.20458984375 93.63948059082031 6884.45361328125 93.65121459960938 8674.158203125 93.65617370605469 12218.1640625 93.66523742675781 9769.2578125 93.69880676269531 4906.685546875 93.70845794677734 11156.765625 93.71805572509766 9316.193359375 93.72266387939453 6151.03271484375 93.72943115234375 9376.810546875 93.75057220458984 6443.61767578125 93.75938415527344 5986.4755859375 93.76600646972656 5552.56494140625 93.77376556396484 6447.51513671875 93.77826690673828 6226.09716796875 93.78431701660156 5162.2255859375 106.33020782470703 4436.78955078125 130.79344177246094 3485.45654296875 130.80213928222656 8937.474609375 130.81651306152344 6147.41748046875 130.8892822265625 8944.6787109375 130.92611694335938 6238.47998046875 130.93775939941406 8722.201171875 130.9459991455078 5154.87060546875 130.96897888183594 4140.20947265625 131.3186492919922 8188.83203125 135.04537963867188 52965.3359375 138.49913024902344 3610.810791015625 138.50518798828125 3221.165283203125 153.11758422851562 4168.92041015625 162.9928741455078 8939.3974609375 163.00106811523438 6227.45947265625 163.01223754882812 11611.2578125 163.040283203125 1666082.125 163.06292724609375 8577.0361328125 163.0743408203125 9938.0849609375 163.0819549560547 6398.255859375 163.09251403808594 4588.4140625 163.09844970703125 4370.1904296875 167.04959106445312 5094.09521484375 171.0974884033203 3554.642822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676805 PEPMASS=327.087494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676805 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676805 SCANS=758 81.22163391113281 3169.228515625 85.26870727539062 8140.98779296875 85.2735824584961 10333.4189453125 85.279296875 6386.96484375 85.28617858886719 5114.37841796875 93.60298156738281 4220.7939453125 93.60905456542969 6295.30224609375 93.62249755859375 6599.7177734375 93.62872314453125 8426.478515625 93.6358871459961 12034.65625 93.65369415283203 6166.61376953125 93.66268920898438 5918.7919921875 93.66854095458984 9850.8935546875 93.67514038085938 7134.64208984375 93.68453216552734 6719.95947265625 93.69405364990234 4676.63134765625 93.7005844116211 7165.8984375 93.70806884765625 6394.16650390625 93.72050476074219 6914.3837890625 93.73957824707031 6485.45849609375 93.74446105957031 5908.40625 93.75255584716797 4939.88916015625 93.76612854003906 7044.96875 93.8097915649414 3727.72412109375 96.9721450805664 4288.46826171875 97.23091888427734 4109.1298828125 101.8056869506836 4637.9765625 124.65745544433594 3894.27978515625 130.7548370361328 6735.1943359375 130.76841735839844 11311.0966796875 130.7786102294922 5034.09033203125 130.79774475097656 5204.1962890625 130.8128204345703 9143.8037109375 130.847900390625 6337.72119140625 130.86505126953125 7831.41455078125 130.88650512695312 6457.19873046875 130.91030883789062 4878.8037109375 130.9296875 5412.0302734375 130.97344970703125 4489.8515625 132.4501495361328 3975.92041015625 135.52774047851562 3775.61474609375 157.4694366455078 4612.3369140625 163.04054260253906 7970.14697265625 164.23223876953125 4170.26171875 167.0570068359375 4081.407958984375 190.8099365234375 3893.712890625 190.98974609375 8312.1240234375 191.0142059326172 5314.05078125 191.0376739501953 7859.583984375 191.05322265625 9230.5107421875 191.11441040039062 44085.73046875 191.16336059570312 10406.27734375 191.21240234375 4417.5869140625 191.25401306152344 4774.61474609375 191.26751708984375 4171.51318359375 191.3444366455078 3852.07275390625 195.29803466796875 4588.79150390625 195.31838989257812 6350.6845703125 195.33580017089844 9692.66796875 195.37257385253906 7207.1708984375 195.387451171875 5082.099609375 195.40078735351562 8497.404296875 195.44601440429688 5706.02392578125 195.46531677246094 9860.2548828125 195.49131774902344 8863.0244140625 195.51214599609375 8240.1318359375 195.59214782714844 8202.34375 195.61483764648438 5387.583984375 195.66973876953125 4314.4267578125 199.1884307861328 8121.78564453125 200.01768493652344 9672.7998046875 205.39942932128906 4276.34326171875 206.2423858642578 6878.42333984375 208.35340881347656 4674.01220703125 234.4967803955078 4094.123046875 247.30819702148438 4887.66796875 252.93247985839844 4037.464599609375 261.0234069824219 5977.28564453125 271.26214599609375 6707.78076171875 271.2823791503906 6219.4814453125 280.84844970703125 5336.0361328125 282.8489074707031 4057.040771484375 283.4217529296875 4029.597900390625 283.8634948730469 17410.55859375 284.324951171875 3936.8330078125 323.0108642578125 4876.47119140625 323.0780029296875 6383.63623046875 323.2099304199219 6755.76220703125 323.38372802734375 5077.1181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676806 PEPMASS=349.069397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phenyl_pyruvic_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676806 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676806 SCANS=1102 85.18801879882812 3406.378173828125 85.28892517089844 5805.71533203125 85.29490661621094 11533.53125 85.30823516845703 5928.4091796875 86.9696273803711 7346.1572265625 91.05547332763672 22192.361328125 93.54454040527344 9584.6826171875 93.55570983886719 10342.056640625 93.57219696044922 8051.87744140625 93.58142852783203 9774.70703125 93.59413146972656 4943.328125 93.60326385498047 13794.0556640625 93.61016845703125 8146.2744140625 93.63735961914062 4139.23779296875 93.64471435546875 6313.96728515625 93.65657806396484 8537.7744140625 93.68246459960938 8652.1005859375 93.699951171875 5495.0068359375 96.1282958984375 4221.7197265625 106.36946868896484 3932.15966796875 108.46366119384766 4036.141357421875 115.89106750488281 3457.930908203125 118.17832946777344 4181.67724609375 119.65925598144531 3839.282958984375 123.18793487548828 4297.34326171875 130.65554809570312 5785.20458984375 130.69903564453125 8684.2138671875 130.7222900390625 8510.3486328125 130.732666015625 7346.94091796875 130.74795532226562 7920.40478515625 130.76675415039062 4485.65380859375 130.7789306640625 4553.71435546875 130.8060760498047 4422.3056640625 130.82447814941406 4541.25244140625 138.83474731445312 3837.88818359375 163.04022216796875 423594.625 171.0894012451172 5439.55615234375 173.0218048095703 8073.1484375 185.0220489501953 546834.6875 185.04501342773438 4719.31640625 185.0559539794922 5629.40771484375 185.06190490722656 5100.01123046875 192.3892059326172 5060.423828125 195.13771057128906 3503.141357421875 195.15248107910156 5421.8369140625 195.1741485595703 6479.60009765625 195.2294158935547 7797.71923828125 195.24862670898438 12235.0078125 195.3463592529297 8227.03125 195.42738342285156 9880.361328125 199.18663024902344 5277.06103515625 199.23692321777344 4672.14599609375 200.01197814941406 9270.173828125 203.03196716308594 7059.11279296875 206.25082397460938 6185.1171875 217.01229858398438 8702.4228515625 231.85984802246094 4126.8154296875 261.03582763671875 6484.4013671875 271.2400817871094 5077.876953125 271.2962951660156 8874.0126953125 277.08599853515625 16849.93359375 279.2533264160156 4547.49609375 279.6273498535156 4379.6181640625 282.0750427246094 4638.27392578125 283.8624267578125 21849.7109375 314.1376647949219 3751.805908203125 322.7178649902344 5193.5048828125 340.9430847167969 8231.919921875 341.1314392089844 7310.1953125 341.1789855957031 27640.412109375 341.2374572753906 4448.19189453125 341.2908630371094 6200.3603515625 349.16497802734375 6900.65380859375 354.3500671386719 11006.4677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676807 PEPMASS=204.981537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phloroglucinol_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phloroglucinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) INCHIAUX=ZHCYTZSSXHYZLL-UHFFFAOYSA-N PUBMED=15126363.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676807 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676807 SCANS=180 54.58641052246094 7342.70849609375 54.589073181152344 8676.349609375 54.59423065185547 10769.7705078125 54.598236083984375 20969.880859375 54.60025405883789 18299.80078125 54.605953216552734 14807.8994140625 54.61063766479492 29498.404296875 54.613765716552734 11400.72265625 54.61957931518555 19234.6015625 54.62264633178711 15792.9482421875 54.6243896484375 17835.740234375 54.62980270385742 20980.6328125 54.63249206542969 16212.4931640625 54.635093688964844 6747.26171875 54.638301849365234 14105.7578125 54.64122772216797 17999.310546875 54.645973205566406 12436.8740234375 54.65338897705078 21092.4296875 54.65936279296875 9639.3720703125 54.66222381591797 7534.81396484375 54.66535568237305 9985.7880859375 54.667015075683594 12613.7646484375 54.67394256591797 7233.78173828125 54.67879867553711 17069.04296875 54.6907844543457 12829.529296875 54.70256423950195 12398.9775390625 54.713871002197266 8149.46923828125 54.71625900268555 5718.9609375 54.725746154785156 5984.64794921875 63.879127502441406 3935.375244140625 66.240478515625 4190.0712890625 68.48629760742188 3449.395751953125 70.11095428466797 4705.64990234375 70.11573028564453 4883.12158203125 70.1197509765625 4785.22021484375 70.12101745605469 5116.11767578125 70.12496948242188 10863.0224609375 70.12887573242188 11067.8046875 70.135986328125 7322.35400390625 70.14165496826172 13850.0537109375 70.14437866210938 12269.5634765625 70.15341186523438 14268.1162109375 70.1632080078125 11020.2392578125 70.16815948486328 6177.1484375 70.17179870605469 5511.51806640625 70.1796646118164 12910.8896484375 70.1846923828125 11929.4990234375 70.18761444091797 5284.76611328125 70.19115447998047 7212.19140625 70.19742584228516 10344.06640625 70.2021484375 4503.5380859375 70.20568084716797 12140.8486328125 70.21044921875 4790.8701171875 70.2155532836914 5496.0029296875 70.22236633300781 11418.3115234375 70.2288589477539 5833.62255859375 70.23546600341797 5912.17333984375 70.23966979980469 8898.5126953125 70.2569580078125 6574.92919921875 79.83549499511719 3438.292724609375 84.53370666503906 4849.59765625 85.28565979003906 4794.3955078125 85.29240417480469 4826.73779296875 85.29873657226562 9170.900390625 85.31181335449219 4360.26025390625 93.35735321044922 5746.4541015625 93.36800384521484 5381.66650390625 93.37776184082031 6525.41796875 93.38237762451172 9250.3994140625 93.38646697998047 7915.9619140625 93.39509582519531 7966.21044921875 93.399169921875 6212.83935546875 93.40983581542969 5434.58544921875 93.41547393798828 9269.5087890625 93.43563842773438 11428.908203125 93.44401550292969 5182.47216796875 93.45221710205078 6722.73095703125 93.46273803710938 6664.60302734375 93.47533416748047 5136.78662109375 93.47968292236328 6222.853515625 93.49443054199219 7014.4736328125 93.50611877441406 5387.212890625 93.52735900878906 6738.21435546875 96.16793823242188 5091.18359375 96.98875427246094 4248.56103515625 100.27788543701172 4248.73828125 125.02462005615234 102455.3359375 130.39097595214844 5183.8095703125 130.42430114746094 9175.404296875 130.44261169433594 8928.76171875 130.48583984375 7091.392578125 130.50148010253906 7096.67529296875 130.5314178466797 7307.3759765625 130.57566833496094 6196.89208984375 130.62069702148438 4358.22265625 130.6614227294922 4283.14111328125 133.5081024169922 4093.77099609375 173.65907287597656 4833.52490234375 181.35202026367188 4018.40576171875 192.42137145996094 6782.4052734375 194.7882843017578 5311.13525390625 194.80758666992188 8391.61328125 194.82510375976562 9384.7587890625 194.8431854248047 6833.55517578125 194.88504028320312 8594.943359375 194.90277099609375 10388.326171875 194.92185974121094 6245.64794921875 194.94139099121094 5457.21728515625 194.98587036132812 7633.57421875 195.00851440429688 5058.50048828125 195.0245361328125 4784.4814453125 195.08926391601562 8633.2724609375 195.14617919921875 4749.07421875 199.1622772216797 7809.37646484375 199.99034118652344 9605.087890625 206.45742797851562 6190.4658203125 206.4713134765625 5485.23583984375 209.74771118164062 4551.06494140625 214.12612915039062 5102.16015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676808 PEPMASS=204.981079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_phloroglucinol_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phloroglucinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(C=C(C=C1O)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) INCHIAUX=ZHCYTZSSXHYZLL-UHFFFAOYSA-N PUBMED=15126363.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676808 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676808 SCANS=187 54.67381286621094 6459.77685546875 54.67669677734375 6820.50439453125 54.68550109863281 14551.0966796875 54.68812942504883 21063.2265625 54.69084167480469 9723.8271484375 54.698368072509766 26049.3125 54.69974899291992 25495.431640625 54.704830169677734 5654.4814453125 54.70759963989258 14315.294921875 54.71092224121094 11719.140625 54.7148551940918 33342.28125 54.71883010864258 12508.8876953125 54.720848083496094 18076.65625 54.72239685058594 13665.1953125 54.72513198852539 11259.060546875 54.728004455566406 7903.94775390625 54.73185729980469 13991.873046875 54.734073638916016 9565.9892578125 54.738792419433594 15330.98828125 54.750877380371094 16849.60546875 54.75593948364258 6739.912109375 54.7580451965332 8723.8037109375 54.76016616821289 10967.912109375 54.76297378540039 14789.6474609375 54.76753616333008 9553.88671875 54.769710540771484 8042.859375 54.77212905883789 7940.82421875 54.77540969848633 7939.10205078125 54.779296875 9258.1240234375 54.78128433227539 9473.0166015625 54.78380584716797 5403.02685546875 54.78606033325195 6510.68603515625 54.79111862182617 7888.48828125 54.792877197265625 4653.68408203125 54.80934143066406 5382.37353515625 57.86696243286133 4425.03076171875 60.355560302734375 4053.01806640625 62.8266487121582 4909.54736328125 64.0427017211914 4277.2587890625 66.14059448242188 4025.22998046875 70.2384033203125 11208.5712890625 70.24250793457031 7246.42822265625 70.2472915649414 4686.24951171875 70.25534057617188 16063.9296875 70.26644134521484 8193.75390625 70.27308654785156 12160.66796875 70.27710723876953 14376.662109375 70.27995300292969 8515.5048828125 70.28488159179688 10227.5546875 70.28773498535156 10133.9794921875 70.29204559326172 11158.130859375 70.31221008300781 11992.521484375 70.31571960449219 5472.61865234375 70.31920623779297 4147.5068359375 70.32994079589844 10217.0078125 70.3363037109375 8162.27783203125 70.3489990234375 6145.42919921875 70.35292053222656 5306.974609375 71.63825988769531 4051.70556640625 79.44666290283203 3869.081787109375 85.29175567626953 13256.1982421875 93.5088119506836 7939.26123046875 93.52938842773438 10440.5888671875 93.54551696777344 7876.0634765625 93.55519104003906 13291.4892578125 93.56348419189453 5539.15576171875 93.56681823730469 8577.4228515625 93.57263946533203 9346.49609375 93.58480834960938 5276.99169921875 93.59678649902344 5806.0166015625 93.6180191040039 6639.5888671875 93.62413024902344 4909.21484375 93.64659881591797 7655.41064453125 93.65164947509766 3789.00439453125 93.67227935791016 6579.14794921875 93.69803619384766 4466.89404296875 94.0541763305664 4162.74462890625 105.79617309570312 4013.48046875 121.01679992675781 4230.6220703125 125.02461242675781 152896.109375 130.62730407714844 6230.40234375 130.64959716796875 6384.9384765625 130.66287231445312 10048.1376953125 130.6802520751953 6694.02197265625 130.6907958984375 10904.11328125 130.72415161132812 7433.9873046875 130.76768493652344 8045.88427734375 130.81117248535156 4120.2001953125 131.27191162109375 4613.6728515625 136.81434631347656 3920.79248046875 167.22137451171875 4862.3056640625 169.47811889648438 4393.234375 173.60813903808594 3532.971435546875 180.98240661621094 3357.61376953125 192.36337280273438 5241.03662109375 195.10882568359375 4121.18603515625 195.13037109375 8733.2314453125 195.15191650390625 8780.765625 195.18629455566406 9103.271484375 195.20486450195312 7103.2080078125 195.2266845703125 8326.9619140625 195.28549194335938 9599.2685546875 195.36500549316406 9455.271484375 199.13534545898438 5421.955078125 199.95806884765625 7740.134765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676809 PEPMASS=159.066437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676809 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676809 SCANS=804 55.253440856933594 4400.525390625 55.25823211669922 7165.74853515625 55.2658576965332 13814.7666015625 55.26997756958008 21315.4140625 55.27279281616211 13684.4228515625 55.275306701660156 12894.041015625 55.2774543762207 21304.49609375 55.282161712646484 21225.716796875 55.287330627441406 15251.1591796875 55.29044723510742 10165.607421875 55.29203796386719 11398.73046875 55.29670715332031 24182.041015625 55.30076217651367 19314.58203125 55.305355072021484 14242.994140625 55.309574127197266 11343.4951171875 55.312320709228516 16153.4990234375 55.31493377685547 11839.474609375 55.321563720703125 14455.6806640625 55.32427978515625 6125.23046875 55.32671356201172 7420.6787109375 55.331119537353516 14813.7587890625 55.33428192138672 9443.3671875 55.337249755859375 11109.3203125 55.34281921386719 14021.0341796875 55.346435546875 11167.9228515625 55.349143981933594 14835.9306640625 55.3547477722168 10292.095703125 55.35823059082031 9559.109375 55.36106872558594 10878.9228515625 55.36427307128906 4682.71826171875 55.36647033691406 6134.728515625 55.37043762207031 4886.4052734375 55.37315368652344 7056.3603515625 55.382686614990234 7414.01806640625 58.77509307861328 3389.618896484375 59.055938720703125 4080.65283203125 63.778968811035156 3711.69775390625 63.88437271118164 4099.9111328125 70.96585083007812 3925.27099609375 70.96920776367188 3845.64208984375 70.98363494873047 6019.44580078125 70.98844146728516 9034.28125 70.99285888671875 7158.5458984375 70.99598693847656 9456.505859375 71.00013732910156 11819.083984375 71.00491333007812 16217.1904296875 71.0105209350586 10320.888671875 71.01705169677734 9373.771484375 71.02434539794922 11330.6474609375 71.03512573242188 11442.580078125 71.04244995117188 9068.0 71.04684448242188 5746.66015625 71.05203247070312 8639.6982421875 71.06063842773438 10200.5107421875 71.06752014160156 6892.6416015625 71.07368469238281 8073.6025390625 71.0791015625 9646.53515625 71.08448791503906 6370.12255859375 71.09072875976562 5332.93212890625 71.0965805053711 10354.5712890625 71.10208892822266 6166.6591796875 71.11369323730469 5458.37744140625 71.11839294433594 5021.42041015625 71.136962890625 4246.30224609375 73.77882385253906 4086.62060546875 78.11214447021484 4188.98486328125 81.03482055664062 4486.974609375 83.05059814453125 13176.521484375 83.32154846191406 4963.36474609375 85.23725128173828 5277.591796875 85.24959564208984 11583.0703125 85.25849914550781 4618.3154296875 85.26150512695312 3754.634033203125 87.58655548095703 3948.70947265625 88.52350616455078 3919.990478515625 94.51850128173828 7837.22412109375 94.52601623535156 10670.0517578125 94.53450775146484 6657.42919921875 94.53947448730469 5660.86767578125 94.54489135742188 8755.544921875 94.55350494384766 5375.689453125 94.55816650390625 5013.1357421875 94.57051086425781 7243.15771484375 94.58190155029297 9211.4990234375 94.61265563964844 7267.7138671875 94.6240234375 4900.98193359375 94.63963317871094 7403.51318359375 94.66930389404297 4539.94677734375 94.6941909790039 5229.5439453125 95.05069732666016 193062.625 96.7900161743164 9725.482421875 96.882568359375 5433.6904296875 96.88516998291016 5325.05908203125 96.89131927490234 7263.3916015625 96.89330291748047 5357.12939453125 96.89691162109375 6555.7734375 96.89936065673828 4712.9326171875 96.92008209228516 8871.1533203125 96.92586517333984 9169.142578125 96.93153381347656 8621.15234375 96.934326171875 8409.5439453125 96.93700408935547 7538.61328125 96.94007110595703 7467.68408203125 96.94281768798828 7651.24853515625 96.94595336914062 11654.2431640625 96.94837188720703 7995.041015625 96.95159912109375 8561.2041015625 96.95448303222656 8609.2216796875 96.95709991455078 7753.27392578125 96.9604721069336 10816.646484375 96.96638488769531 17283.201171875 96.97191619873047 11453.9296875 96.9747314453125 10448.033203125 96.97750091552734 12935.390625 96.98080444335938 18383.740234375 96.98609161376953 13065.544921875 96.9892349243164 16326.9267578125 96.9918441772461 14031.2275390625 96.99526977539062 19857.36328125 97.00088500976562 21314.9609375 97.00350189208984 16544.052734375 97.00634765625 15658.2509765625 97.00909423828125 15142.185546875 97.0123519897461 23297.583984375 97.01497650146484 19726.560546875 97.0179672241211 23027.890625 97.02106475830078 28431.0234375 97.02346801757812 22460.40234375 97.02680206298828 26815.193359375 97.02911376953125 23619.775390625 97.03268432617188 40396.56640625 97.03479766845703 29681.447265625 97.03845977783203 45630.45703125 97.04054260253906 34391.64453125 97.04410552978516 50117.359375 97.04703521728516 57825.6171875 97.04950714111328 50191.375 97.05281066894531 63801.36328125 97.0550537109375 51267.7109375 97.06610107421875 10227392.0 97.0758056640625 55992.96875 97.07868957519531 63378.234375 97.08146667480469 59119.35546875 97.08432006835938 49361.58984375 97.08714294433594 46561.3046875 97.09037780761719 50751.33984375 97.09247589111328 33773.8046875 97.09615325927734 40804.4921875 97.0984878540039 28687.798828125 97.10187530517578 33569.94140625 97.10446166992188 26153.80078125 97.10769653320312 28493.271484375 97.11001586914062 20565.791015625 97.11334228515625 22615.841796875 97.1163558959961 23938.625 97.1189193725586 18762.5390625 97.1221694946289 21674.20703125 97.12470245361328 17464.048828125 97.12802124023438 19636.751953125 97.13386535644531 19626.861328125 97.13945770263672 14053.080078125 97.14231872558594 14450.1904296875 97.14523315429688 14118.1171875 97.14828491210938 16365.84375 97.15359497070312 11402.400390625 97.15689849853516 15059.44921875 97.15966796875 11323.5009765625 97.16244506835938 10459.783203125 97.16482543945312 7766.9267578125 97.16844940185547 11149.8173828125 97.17127227783203 10089.8876953125 97.17420196533203 9440.3583984375 97.17649841308594 7175.0 97.1801986694336 11512.10546875 97.18585968017578 8372.201171875 97.18846130371094 7508.94921875 97.19145965576172 7801.3916015625 97.19471740722656 10486.51953125 97.20329284667969 8507.7568359375 97.20560455322266 5840.7841796875 97.2090835571289 8345.841796875 97.2113265991211 5512.37890625 97.21492004394531 7830.82373046875 97.22350311279297 6826.49755859375 97.22616577148438 5368.19189453125 97.2290267944336 4949.56982421875 97.2439193725586 6656.099609375 97.2584228515625 5434.3212890625 97.34375762939453 9408.0380859375 102.11070251464844 3805.857666015625 110.96701049804688 4108.60107421875 111.2281265258789 4431.75732421875 115.07675170898438 1425699.75 115.0898666381836 10811.794921875 131.3389434814453 5278.994140625 132.01112365722656 4985.361328125 132.0204620361328 6725.6328125 132.0338897705078 5735.6015625 132.05418395996094 6047.619140625 132.08248901367188 4721.01806640625 132.0900421142578 5267.01220703125 132.1083984375 5155.650390625 132.11935424804688 8351.68359375 132.162841796875 6722.87060546875 132.17266845703125 5454.505859375 141.05593872070312 84829.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676810 PEPMASS=319.139221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676810 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676810 SCANS=810 84.79022979736328 4385.72900390625 85.2383041381836 4296.50244140625 85.24299621582031 4787.85302734375 85.2513427734375 14305.7431640625 85.25965881347656 3854.062744140625 85.26277160644531 3307.30712890625 85.88008117675781 3768.670654296875 86.95598602294922 3617.803466796875 88.10920715332031 3485.339599609375 88.40177154541016 5557.6650390625 94.50408935546875 7167.56982421875 94.50926971435547 4323.626953125 94.53101348876953 15986.748046875 94.5357894897461 10373.48828125 94.54320526123047 6624.98828125 94.55252838134766 9378.8525390625 94.57691192626953 4225.37451171875 94.58300018310547 5665.8798828125 94.59090423583984 8611.6552734375 94.59724426269531 7761.7294921875 94.60440826416016 6003.3095703125 94.61083221435547 3996.08837890625 94.64022064208984 6535.52880859375 94.64793395996094 6259.06689453125 94.66683959960938 6279.50537109375 94.69092559814453 3591.22314453125 116.05506896972656 4968.6884765625 120.8042221069336 3946.96533203125 124.6046142578125 4171.7314453125 131.32826232910156 4997.45654296875 132.01817321777344 5566.62060546875 132.02723693847656 9328.947265625 132.03482055664062 6274.345703125 132.0467529296875 7207.62353515625 132.07228088378906 5577.85107421875 132.09193420410156 8006.5703125 132.1171875 6316.71923828125 132.15322875976562 6759.0185546875 137.08055114746094 3759.898193359375 159.0663299560547 237089.546875 159.33766174316406 4243.85205078125 167.0961456298828 4269.95654296875 191.4567413330078 3609.209716796875 192.43006896972656 3756.699951171875 192.4473114013672 4808.9462890625 197.20236206054688 10723.4130859375 197.21983337402344 10591.3876953125 197.2830047607422 6797.50439453125 197.30213928222656 8642.4326171875 197.3178253173828 7520.529296875 197.36329650878906 7710.90185546875 197.4243621826172 9097.8974609375 197.49229431152344 7187.40185546875 197.6781463623047 3201.5283203125 198.9031524658203 6882.1689453125 199.70587158203125 8708.1328125 206.28756713867188 5797.2939453125 261.0858459472656 7772.42529296875 271.3821105957031 9365.3095703125 280.2735900878906 4471.1787109375 283.8626403808594 13105.5009765625 313.9956359863281 3828.90380859375 325.9721374511719 5363.41845703125 326.1387023925781 6981.14990234375 326.33734130859375 4874.05859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676811 PEPMASS=159.066406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676811 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676811 SCANS=937 55.26758575439453 5511.18017578125 55.274391174316406 4535.51904296875 55.276702880859375 12141.2958984375 55.279380798339844 15221.6865234375 55.282901763916016 19181.193359375 55.28874969482422 17973.154296875 55.290775299072266 17129.25390625 55.29486846923828 25244.134765625 55.2970085144043 15864.8544921875 55.299468994140625 12287.6796875 55.303829193115234 18433.68359375 55.30967712402344 24156.90625 55.31243133544922 16882.984375 55.31767654418945 17707.0078125 55.322200775146484 5163.328125 55.32936096191406 14438.8505859375 55.333866119384766 11983.09765625 55.33747863769531 7917.96533203125 55.33888244628906 7282.91748046875 55.34158706665039 9144.5771484375 55.34523391723633 9283.109375 55.350894927978516 11650.45703125 55.35395812988281 12523.6005859375 55.35615921020508 13386.0400390625 55.36293411254883 8403.685546875 55.3658447265625 13651.4072265625 55.37189483642578 4179.16796875 55.37497329711914 6163.005859375 55.37770080566406 8767.3662109375 55.37983322143555 7314.466796875 55.386837005615234 6067.69921875 55.389625549316406 6386.14697265625 60.276371002197266 3908.94775390625 66.07320404052734 3909.883056640625 70.87442016601562 4409.1962890625 70.98456573486328 3525.9677734375 70.99637603759766 7161.1474609375 71.0019302368164 11278.3203125 71.00586700439453 5810.70849609375 71.01386260986328 13130.3486328125 71.0198745727539 17195.857421875 71.0263442993164 5523.7041015625 71.02994537353516 8128.89306640625 71.03401947021484 8603.3154296875 71.03792572021484 10344.443359375 71.04110717773438 14320.58203125 71.05198669433594 10853.7109375 71.05909729003906 6086.74560546875 71.06695556640625 5313.06494140625 71.06974029541016 5901.376953125 71.07612609863281 9776.078125 71.08395385742188 8942.265625 71.08802795410156 5508.43994140625 71.09315490722656 5040.66015625 71.10165405273438 10194.3701171875 71.1057357788086 6592.564453125 71.10936737060547 6200.68310546875 71.11856079101562 8476.7568359375 71.12286376953125 6128.6474609375 71.5560302734375 3957.145751953125 85.23875427246094 6842.65771484375 85.25093078613281 7571.1416015625 85.26325225830078 4354.06201171875 85.84313201904297 4716.31298828125 92.88540649414062 3420.990966796875 94.51819610595703 4044.71484375 94.53805541992188 6497.23291015625 94.54639434814453 9941.130859375 94.55211639404297 8310.0400390625 94.55591583251953 8637.4306640625 94.56263732910156 5291.5087890625 94.56846618652344 8976.111328125 94.574462890625 7346.9736328125 94.57904815673828 4834.68603515625 94.59112548828125 7914.14697265625 94.6068344116211 6955.3759765625 94.62287139892578 4366.439453125 94.63351440429688 7969.1484375 94.64571380615234 5584.3515625 94.65772247314453 6328.26953125 94.66664123535156 4372.23779296875 94.6719741821289 5352.2275390625 94.68521118164062 3523.0859375 94.69032287597656 5118.71240234375 95.05065155029297 28497.544921875 97.03275299072266 6753.81884765625 97.03766632080078 3747.121337890625 97.04151916503906 9609.033203125 97.0471420288086 9348.919921875 97.04997253417969 8944.8232421875 97.05591583251953 13994.6357421875 97.06613159179688 1814139.625 97.07889556884766 10722.216796875 97.08447265625 8522.3095703125 97.0875473022461 8821.15625 97.09333038330078 6428.68701171875 99.90158081054688 3672.9130859375 102.76853942871094 4739.07568359375 106.92961120605469 3681.650390625 110.9588851928711 4596.6455078125 115.07673645019531 239471.078125 116.6871566772461 3671.576171875 118.34770202636719 3931.53955078125 118.50851440429688 4168.42333984375 119.67749786376953 3964.882568359375 120.83660888671875 4021.861572265625 131.32630920410156 5953.33837890625 132.0570526123047 8254.4912109375 132.06698608398438 5481.857421875 132.07748413085938 8824.591796875 132.08673095703125 4827.70361328125 132.0996856689453 5111.732421875 132.11221313476562 4399.9150390625 132.12184143066406 7403.36376953125 132.145751953125 6362.10595703125 132.19044494628906 7599.58447265625 132.238525390625 3286.751220703125 132.24655151367188 3659.28076171875 141.05589294433594 48940.17578125 152.84523010253906 4410.61083984375 157.5318603515625 4231.63037109375 167.08299255371094 4717.93603515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676812 PEPMASS=319.139771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676812 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676812 SCANS=816 75.42740631103516 3679.504150390625 77.62471008300781 4315.888671875 82.12742614746094 3837.1123046875 85.23687744140625 5784.43603515625 85.24179077148438 8319.3408203125 85.24823760986328 5013.57568359375 85.25445556640625 4202.08447265625 85.61139678955078 3261.13232421875 89.16151428222656 3448.51220703125 94.53982543945312 4747.64208984375 94.54600524902344 5232.1845703125 94.5601806640625 10114.912109375 94.56723022460938 10524.66015625 94.57598114013672 12546.6240234375 94.58763122558594 10514.3525390625 94.59465026855469 8277.052734375 94.59817504882812 4863.47607421875 94.60646057128906 5046.9228515625 94.62157440185547 5612.82958984375 94.6480941772461 5537.3251953125 94.67456817626953 7077.2939453125 94.67963409423828 5947.13525390625 94.7018814086914 6595.32421875 94.73050689697266 4551.9150390625 105.69068908691406 3894.59521484375 116.67572784423828 4514.580078125 120.62643432617188 3651.283935546875 125.17108917236328 4660.673828125 132.0705108642578 6422.35888671875 132.0839385986328 7118.43505859375 132.10565185546875 11507.3251953125 132.11692810058594 6992.60888671875 132.132080078125 6884.42333984375 132.16224670410156 5939.57568359375 132.1710205078125 5140.9443359375 132.20411682128906 6837.8662109375 132.21469116210938 5589.0771484375 154.56419372558594 3994.996826171875 159.06637573242188 229879.96875 167.08856201171875 5565.64697265625 192.44590759277344 7111.9853515625 197.2920379638672 10445.978515625 197.33343505859375 13048.556640625 197.37643432617188 8077.52734375 197.39512634277344 5072.2021484375 197.43666076660156 7363.10986328125 197.4739532470703 7367.56396484375 197.49224853515625 7067.40771484375 197.513671875 5947.841796875 197.5253448486328 5173.8779296875 198.8966827392578 7426.08349609375 199.707763671875 10868.3525390625 206.28282165527344 5897.357421875 226.7270050048828 4393.763671875 261.076904296875 7226.3603515625 271.3786926269531 11332.6162109375 279.7608337402344 4618.24853515625 280.46624755859375 4099.04931640625 280.947509765625 4875.392578125 281.0154113769531 4319.095703125 281.05865478515625 4564.56201171875 281.69219970703125 5245.4013671875 282.4699401855469 3888.7177734375 283.8631286621094 13280.7900390625 302.6921081542969 3887.444580078125 314.8881530761719 4740.65966796875 326.1905212402344 3927.542724609375 326.2740783691406 5237.53466796875 326.4197998046875 4369.5908203125 326.513671875 5507.18798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676813 PEPMASS=341.124573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676813 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676813 SCANS=1351 85.24128723144531 4230.82958984375 85.25433349609375 13574.650390625 85.2677230834961 5252.81103515625 94.57563018798828 14181.51953125 94.58281707763672 6998.1796875 94.59080505371094 7695.46728515625 94.60169982910156 8899.197265625 94.60926055908203 5862.8505859375 94.6200180053711 10586.3251953125 94.63065338134766 9145.6552734375 94.64356994628906 4481.77392578125 94.6639633178711 9276.2080078125 94.68334197998047 5124.68408203125 94.69190979003906 7270.11083984375 94.70402526855469 4560.76318359375 94.71682739257812 8841.599609375 94.74498748779297 4739.12109375 100.21741485595703 4089.627197265625 127.2138442993164 4214.78759765625 127.96401977539062 4248.62109375 132.1028289794922 6913.93603515625 132.1161651611328 5519.2548828125 132.12506103515625 10872.3056640625 132.1546173095703 6559.31494140625 132.16873168945312 7008.35986328125 132.1894073486328 6640.14501953125 132.2320556640625 6324.52490234375 132.24693298339844 5382.27392578125 134.78587341308594 3728.291259765625 145.85458374023438 3857.031982421875 167.08868408203125 5317.98681640625 173.66664123535156 4401.6640625 192.4242706298828 7534.18115234375 197.29428100585938 4747.7890625 197.3176727294922 6592.251953125 197.33811950683594 8281.416015625 197.36770629882812 11276.2353515625 197.40721130371094 8153.08935546875 197.4745635986328 9589.4228515625 197.5228729248047 5522.11572265625 197.55477905273438 9587.1943359375 197.6337890625 4891.6533203125 198.89840698242188 7668.42919921875 199.70999145507812 8949.6591796875 205.75442504882812 4393.5400390625 208.67312622070312 3939.762451171875 213.969970703125 3891.47412109375 218.80416870117188 3904.090576171875 230.85557556152344 3775.26611328125 241.19468688964844 4306.02099609375 261.07464599609375 7212.34765625 271.3515930175781 12074.01953125 271.5773010253906 4271.09375 277.96826171875 3698.630126953125 283.8629455566406 14221.275390625 326.32293701171875 5157.9931640625 341.0199279785156 25423.095703125 354.4198303222656 15506.6591796875 365.47418212890625 4538.87548828125 482.40185546875 11140.310546875 574.1002807617188 13382.1357421875 584.40771484375 4245.10498046875 639.5529174804688 6471.3310546875 668.353515625 17960.25390625 744.5977172851562 4261.404296875 795.5842895507812 5093.361328125 845.2532958984375 10639.9775390625 857.6026000976562 23037.603515625 1044.3037109375 15914.021484375 1085.408447265625 5199.310546875 1151.7611083984375 4611.77734375 1196.3895263671875 4264.39501953125 1226.7918701171875 4276.20751953125 1231.02978515625 4020.020263671875 1325.9737548828125 11360.0810546875 1362.2734375 4507.2236328125 1366.181396484375 4015.633544921875 1397.2462158203125 8661.865234375 1414.8135986328125 4372.2421875 1417.655029296875 25197.255859375 1449.177001953125 4717.314453125 1616.0504150390625 3700.666015625 1776.2645263671875 11167.26171875 1776.865966796875 17297.771484375 1778.966796875 7170.30419921875 1779.6395263671875 3951.57080078125 1779.869873046875 3878.98876953125 1828.44482421875 4206.138671875 1856.5274658203125 21661.0234375 1900.5975341796875 4573.17431640625 1901.828369140625 12108.8525390625 1914.9630126953125 5539.61328125 1929.593505859375 13776.955078125 1939.6031494140625 5908.86962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676814 PEPMASS=159.066376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676814 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676814 SCANS=848 54.42718505859375 4799.71533203125 55.30548095703125 6008.94970703125 55.307716369628906 3202.52392578125 55.314476013183594 7081.20458984375 55.317169189453125 18260.0703125 55.320068359375 16579.580078125 55.3234748840332 7200.5126953125 55.326786041259766 10549.5537109375 55.329200744628906 32355.048828125 55.3314094543457 16616.51171875 55.33347702026367 15359.8984375 55.337646484375 9828.140625 55.34147644042969 10308.8046875 55.34619140625 23754.09375 55.348846435546875 18874.02734375 55.3512077331543 19135.2265625 55.355281829833984 6911.48291015625 55.35713195800781 11397.5361328125 55.359596252441406 10814.5283203125 55.364200592041016 16915.474609375 55.36888885498047 9722.42578125 55.37065505981445 12084.828125 55.37553024291992 6506.32421875 55.378211975097656 5875.27294921875 55.381736755371094 15826.62109375 55.387847900390625 11427.583984375 55.3926887512207 12073.578125 55.39815139770508 8315.328125 55.40016555786133 11164.6572265625 55.404762268066406 10566.8759765625 55.40998840332031 6910.69384765625 55.4119758605957 7794.458984375 55.415470123291016 8441.615234375 55.421875 5146.94482421875 55.42395782470703 7879.2685546875 55.427764892578125 4891.478515625 55.436710357666016 4963.84521484375 55.4491081237793 3267.98974609375 55.459354400634766 3967.396240234375 55.60680389404297 3775.42724609375 57.67335510253906 4017.55126953125 59.15361785888672 3504.001708984375 62.52345657348633 3673.17138671875 66.9056167602539 3673.079833984375 69.0025634765625 3878.3818359375 71.03018188476562 3978.248779296875 71.04517364501953 8301.0439453125 71.04864501953125 8860.7109375 71.05406188964844 6777.193359375 71.0625 12388.501953125 71.06608581542969 16576.251953125 71.07131958007812 12780.451171875 71.0752182006836 6588.37451171875 71.08026123046875 5632.7783203125 71.08322143554688 10770.138671875 71.08788299560547 12880.4677734375 71.09176635742188 8764.845703125 71.09556579589844 7389.69287109375 71.10075378417969 5891.470703125 71.1064224243164 13613.7236328125 71.11260986328125 9319.2373046875 71.11670684814453 5492.4482421875 71.12257385253906 9813.7919921875 71.1273422241211 6143.560546875 71.13871002197266 12138.79296875 71.14512634277344 9036.1162109375 71.15570068359375 8134.91357421875 71.16242218017578 5923.06201171875 71.1656494140625 6750.73681640625 71.17922973632812 5549.73193359375 71.19019317626953 4280.26708984375 82.69269561767578 3666.90478515625 85.24280548095703 14095.3779296875 85.908203125 4635.1650390625 91.35419464111328 3641.615966796875 94.60710906982422 10689.4658203125 94.61431884765625 7838.15234375 94.62065124511719 8243.720703125 94.63426208496094 12056.810546875 94.64190673828125 9132.51171875 94.64674377441406 3820.082763671875 94.65939331054688 3919.007080078125 94.6678237915039 9649.169921875 94.67942810058594 4872.83935546875 94.69414520263672 6978.869140625 94.70013427734375 5425.3076171875 94.7184066772461 6141.390625 94.72742462158203 8275.4169921875 94.75538635253906 5058.1298828125 94.76549530029297 4628.87841796875 94.77937316894531 3893.998046875 94.80965423583984 4493.4931640625 95.05062103271484 97138.578125 96.91732788085938 4206.1103515625 96.91923522949219 3436.4091796875 96.96045684814453 6358.39697265625 96.96617889404297 5475.7568359375 96.96842956542969 4024.822509765625 96.97775268554688 8915.216796875 96.98049926757812 6593.35595703125 96.98326110839844 5386.76416015625 96.98596954345703 6285.3203125 96.98922729492188 9152.341796875 96.99181365966797 6939.287109375 96.9950942993164 8404.744140625 97.00090789794922 10889.37890625 97.00310516357422 7541.42529296875 97.00640869140625 8952.7177734375 97.00926971435547 9479.70703125 97.01250457763672 12789.9892578125 97.01815795898438 13867.3955078125 97.020751953125 12224.662109375 97.02379608154297 13825.9130859375 97.02667236328125 14623.5244140625 97.02957916259766 15847.93359375 97.03257751464844 17234.009765625 97.03472900390625 14271.47265625 97.03850555419922 27809.93359375 97.04414367675781 28143.9609375 97.046875 26977.619140625 97.0498275756836 29005.77734375 97.05249786376953 32174.4296875 97.05570983886719 39513.6328125 97.06607055664062 5683681.5 97.07882690429688 37765.73046875 97.08157348632812 33641.01171875 97.08419799804688 26684.478515625 97.08728790283203 25718.822265625 97.09032440185547 24808.173828125 97.09613037109375 22691.322265625 97.0989761352539 19058.66015625 97.10470581054688 14812.9150390625 97.10755157470703 13708.0712890625 97.11048126220703 13276.69140625 97.11325073242188 11276.44921875 97.11625671386719 11283.6123046875 97.11913299560547 10282.0234375 97.12193298339844 9033.4951171875 97.12483978271484 8976.8798828125 97.12789154052734 10180.466796875 97.13077545166016 9281.740234375 97.13355255126953 7601.931640625 97.13607788085938 5997.21240234375 97.14263916015625 10155.8193359375 97.14836120605469 8129.525390625 97.15404510498047 7331.82470703125 97.156982421875 6511.1787109375 115.07670593261719 751890.5625 131.3164520263672 5271.80029296875 132.1337890625 5841.32373046875 132.14427185058594 5713.1015625 132.17066955566406 6768.77490234375 132.1801300048828 5150.5546875 132.20477294921875 6553.333984375 132.2265625 7179.06787109375 132.24085998535156 4299.52685546875 132.279296875 5213.1201171875 132.2974853515625 5332.9453125 132.35107421875 5396.11328125 136.1251678466797 3818.314453125 141.05584716796875 102562.765625 142.63827514648438 3885.0771484375 143.70396423339844 3954.878662109375 155.74594116210938 4180.615234375 164.77688598632812 3882.84423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676815 PEPMASS=319.140015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676815 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676815 SCANS=825 83.2824935913086 3488.851806640625 85.24055480957031 4403.7314453125 85.24720001220703 14425.1318359375 85.26066589355469 4467.548828125 86.11911010742188 3620.03466796875 94.5985336303711 7111.0107421875 94.60550689697266 7991.12158203125 94.60978698730469 7684.04736328125 94.61932373046875 8063.7939453125 94.62835693359375 10804.0419921875 94.64067840576172 14603.3984375 94.6471176147461 9450.744140625 94.69363403320312 13373.654296875 94.72068786621094 9867.5302734375 94.74787902832031 7469.59765625 94.77487182617188 5670.85107421875 98.52290344238281 3367.041015625 102.40130615234375 4047.92138671875 107.87562561035156 3690.523193359375 116.87029266357422 4081.544677734375 126.31924438476562 3971.9326171875 132.1306915283203 5620.17041015625 132.14576721191406 5791.73046875 132.16708374023438 8276.0869140625 132.1901397705078 8875.755859375 132.22364807128906 7725.9296875 132.26812744140625 9260.07421875 132.31173706054688 5911.2744140625 159.0663299560547 227499.625 164.08926391601562 4157.12646484375 167.0796356201172 5444.79833984375 192.4365997314453 9159.478515625 197.34466552734375 5448.68701171875 197.36167907714844 4235.44775390625 197.38571166992188 7254.1650390625 197.42726135253906 13443.29296875 197.4495391845703 3579.6015625 197.46426391601562 10067.9970703125 197.52650451660156 11075.462890625 197.5589141845703 4871.31591796875 197.59031677246094 7265.77978515625 197.6088104248047 11124.6865234375 197.63528442382812 4468.40478515625 197.67108154296875 7370.3330078125 197.76980590820312 5305.84521484375 198.8958282470703 7135.3095703125 199.7018585205078 9944.5390625 206.27049255371094 6091.53369140625 260.74017333984375 3688.08837890625 261.0618591308594 7838.60693359375 271.36419677734375 13432.6259765625 274.93853759765625 4694.423828125 281.44537353515625 4243.1962890625 282.80126953125 5282.03125 283.8614807128906 14589.9345703125 289.62396240234375 4786.017578125 303.6305847167969 4693.94921875 325.3780517578125 4325.56787109375 326.3301086425781 5371.1240234375 326.5431823730469 4919.56298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676816 PEPMASS=341.122833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676816 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676816 SCANS=1152 80.48806762695312 4758.8154296875 83.09735107421875 4001.274658203125 85.26012420654297 10630.1611328125 85.27168273925781 6576.51318359375 94.18646240234375 4004.739990234375 94.58110046386719 7290.38232421875 94.60189819335938 6629.02587890625 94.60733032226562 12709.50390625 94.61473846435547 4245.25439453125 94.62225341796875 7963.81103515625 94.63006591796875 6167.197265625 94.6384048461914 5624.32080078125 94.64451599121094 6713.1015625 94.66216278076172 7993.68017578125 94.67103576660156 4860.65087890625 94.67691802978516 6157.720703125 94.68830108642578 8395.2919921875 94.7039794921875 5124.68408203125 94.70984649658203 4778.283203125 94.78937530517578 4502.0185546875 94.81812286376953 5464.767578125 121.22737121582031 3934.5751953125 131.3273162841797 5213.6015625 132.1242218017578 7082.27685546875 132.13311767578125 5838.345703125 132.15234375 6054.64404296875 132.16871643066406 6997.94921875 132.21847534179688 8553.8388671875 132.2645721435547 5252.92578125 132.31219482421875 4914.21630859375 161.49778747558594 3949.302001953125 171.20602416992188 4643.6416015625 173.67965698242188 4781.79833984375 179.1309356689453 3455.906982421875 192.44107055664062 5646.81640625 197.36126708984375 11184.8544921875 197.37916564941406 9577.203125 197.40721130371094 8681.3056640625 197.42575073242188 8317.890625 197.46304321289062 4860.248046875 197.48507690429688 6696.7841796875 197.50790405273438 7906.97314453125 197.51712036132812 7701.99853515625 197.54148864746094 5423.11767578125 197.55722045898438 5984.54833984375 197.6187286376953 8007.17724609375 198.89871215820312 5732.78564453125 199.70382690429688 8820.1572265625 212.74530029296875 3594.129150390625 238.44911193847656 3926.385009765625 261.0830078125 6213.66455078125 271.3764953613281 8491.8515625 278.211181640625 3979.3408203125 280.3045349121094 3881.91943359375 282.094482421875 4656.20751953125 282.1839599609375 4667.7060546875 283.7850036621094 3502.5126953125 283.86309814453125 11843.787109375 326.4277648925781 5950.05712890625 326.46295166015625 5772.9072265625 340.8713073730469 5377.25732421875 340.9369201660156 7310.2783203125 341.02337646484375 12538.1923828125 341.05804443359375 15049.109375 354.4484558105469 13760.3330078125 394.0724182128906 4188.48388671875 425.9375915527344 3868.83740234375 464.14990234375 7714.80419921875 482.4463195800781 10242.9404296875 525.6040649414062 3735.558837890625 565.8339233398438 6524.37353515625 574.1470336914062 14579.205078125 639.770263671875 8802.8818359375 668.370361328125 21542.845703125 699.4649047851562 3716.220458984375 789.1166381835938 3782.8701171875 845.2586669921875 8212.123046875 857.6807861328125 22270.341796875 920.1871948242188 4037.015380859375 984.3748168945312 4821.06640625 1005.2979736328125 4226.36279296875 1044.3408203125 15145.0986328125 1085.490966796875 5245.72265625 1326.263916015625 16742.21875 1359.8365478515625 5091.39892578125 1397.2789306640625 7951.978515625 1412.5523681640625 4364.31396484375 1417.7947998046875 28297.671875 1520.170166015625 4716.3408203125 1726.1175537109375 4138.494140625 1777.0357666015625 14640.166015625 1777.79736328125 10951.6064453125 1779.9207763671875 5516.54248046875 1856.584716796875 20310.529296875 1891.821044921875 4943.46923828125 1901.8209228515625 12289.79296875 1929.755859375 14125.2734375 1940.5162353515625 4702.36376953125 1999.4005126953125 7364.5107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676817 PEPMASS=159.066452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676817 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676817 SCANS=817 54.31401443481445 45392.0625 54.31636047363281 59123.12890625 54.3224983215332 95976.8515625 54.3254508972168 207607.59375 54.32814025878906 241291.265625 54.333473205566406 111530.9296875 54.3372688293457 345407.8125 54.33954620361328 353409.90625 54.344078063964844 197732.46875 54.34701919555664 238057.84375 54.350059509277344 93991.5 54.35531997680664 334744.21875 54.35873794555664 319595.28125 54.36283493041992 157707.1875 54.36567687988281 120629.0390625 54.368385314941406 180601.3125 54.371299743652344 245561.453125 54.37485122680664 90288.6328125 54.379066467285156 158709.09375 54.38935470581055 165695.703125 54.391639709472656 127694.1640625 54.3940544128418 130975.046875 54.39597702026367 48709.78515625 54.40089797973633 163190.359375 54.40328598022461 150926.265625 54.405799865722656 167358.71875 54.41242980957031 128426.9921875 54.4150390625 138616.9375 54.41758728027344 144949.75 54.42383575439453 87863.7109375 54.42662048339844 92740.421875 54.42928695678711 117027.859375 54.435184478759766 87240.0234375 54.441078186035156 54357.4453125 54.45262908935547 67259.7421875 54.46467971801758 57399.046875 55.220340728759766 49801.40625 63.67798614501953 53351.7265625 65.71012878417969 54580.87890625 65.74056243896484 44794.69921875 68.68728637695312 47695.3984375 69.03467559814453 62704.078125 69.77113342285156 65835.0859375 69.77534484863281 94820.34375 69.77863311767578 57827.02734375 69.78839111328125 122140.0 69.79205322265625 235290.5 69.79544067382812 147605.453125 69.79853820800781 55606.515625 69.8021240234375 92572.46875 69.81022644042969 136014.8125 69.81546020507812 197266.8125 69.82036590576172 105818.359375 69.82560729980469 124871.5078125 69.83013916015625 104909.6484375 69.83367919921875 80195.2421875 69.8381576538086 85969.3203125 69.84971618652344 124406.984375 69.85359954833984 46867.75390625 69.8641128540039 100527.71875 69.86774444580078 146143.34375 69.87142181396484 73611.2265625 69.87745666503906 53496.8671875 69.8807144165039 74296.3046875 69.88475036621094 84362.7421875 69.88837432861328 64226.87890625 69.90148162841797 96329.875 69.9061050415039 49861.328125 69.90860748291016 38642.609375 83.05072784423828 56511.18359375 84.36705780029297 43977.48046875 85.30146789550781 101752.7734375 85.3062744140625 95882.9609375 85.31184387207031 51212.89453125 85.32015228271484 58200.6875 86.57604217529297 42917.625 92.8989486694336 45337.734375 92.9106674194336 137755.0 92.91665649414062 150618.890625 92.93990325927734 139431.0 92.94767761230469 123154.0078125 92.96149444580078 80836.234375 92.96951293945312 141956.0 93.00115966796875 84166.09375 93.02764129638672 123787.765625 93.0352783203125 83709.796875 93.053466796875 114531.3984375 93.07948303222656 54315.3515625 95.0506591796875 1293018.5 96.78836059570312 48141.7890625 96.85417175292969 48803.66015625 96.94327545166016 59324.31640625 96.9455337524414 58343.53125 96.95755767822266 81834.0390625 96.96009063720703 65044.62890625 96.96342468261719 85026.53125 96.977783203125 101128.6640625 96.98362731933594 117347.15625 96.9889907836914 84563.859375 96.99174499511719 83811.1171875 96.99522399902344 146650.421875 97.00090026855469 151104.1875 97.00289154052734 100484.25 97.00677490234375 184140.875 97.0123062133789 158236.109375 97.01522827148438 171072.40625 97.01811981201172 155098.484375 97.02407836914062 252191.671875 97.02964782714844 228665.5 97.0325927734375 258936.828125 97.03495025634766 215923.8125 97.03841400146484 316565.0 97.04093933105469 271457.59375 97.04393768310547 322254.5625 97.04710388183594 440532.0625 97.04974365234375 388317.40625 97.05268859863281 404273.03125 97.05538940429688 497216.71875 97.06610107421875 78573240.0 97.07579803466797 407357.84375 97.07876586914062 536646.75 97.08142852783203 457642.3125 97.08384704589844 339073.75 97.08741760253906 396599.15625 97.09004211425781 308900.75 97.09292602539062 269888.03125 97.09617614746094 301115.6875 97.09830474853516 215741.375 97.1018295288086 232298.046875 97.10472106933594 211534.5 97.10712432861328 161876.265625 97.1105728149414 198213.46875 97.11344146728516 175377.71875 97.1192626953125 162840.96875 97.12207794189453 142524.03125 97.12458038330078 113918.609375 97.1279296875 129929.015625 97.13033294677734 99578.296875 97.1338882446289 146192.109375 97.13963317871094 137662.46875 97.14218139648438 99290.4765625 97.14492797851562 82891.3359375 97.14807891845703 82073.25 97.15084838867188 72626.09375 97.1537094116211 72991.0625 97.15714263916016 117046.8046875 97.16278076171875 117200.6875 97.16771697998047 55957.31640625 97.17724609375 84706.53125 97.17950439453125 51494.79296875 97.18626403808594 76192.5234375 97.20046997070312 71556.2265625 97.20310974121094 55203.2265625 97.34386444091797 56990.01953125 102.84729766845703 54014.27734375 102.86314392089844 49055.37890625 112.01110076904297 51724.19140625 112.3646011352539 53379.6328125 115.0634536743164 69213.59375 115.07673645019531 10281037.0 129.7635955810547 104411.3359375 129.78663635253906 63695.33984375 129.8058319091797 131504.6875 129.83534240722656 64160.765625 129.8592071533203 76947.1875 129.86830139160156 55783.734375 129.89244079589844 64743.55859375 129.90496826171875 85067.609375 129.91490173339844 65187.8125 129.93582153320312 64797.921875 129.9470977783203 57142.62890625 141.0558624267578 1202508.0 146.43385314941406 54881.421875 159.066650390625 135201.609375 167.20973205566406 60901.2890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676818 PEPMASS=319.139923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676818 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676818 SCANS=821 82.4275894165039 3804.537841796875 82.99101257324219 3792.562255859375 84.41831970214844 4384.1923828125 85.28612518310547 4792.50634765625 85.29935455322266 13338.857421875 85.31299591064453 4663.41650390625 87.95838165283203 3917.300537109375 88.4837875366211 5237.86865234375 89.76911926269531 4001.4189453125 92.90444946289062 5533.59814453125 92.9249267578125 4935.20654296875 92.93331146240234 13410.71875 92.93766021728516 6574.77099609375 92.94512939453125 8733.9267578125 92.97566986083984 6639.47119140625 92.98554992675781 9938.8671875 92.99536895751953 5644.2978515625 93.00682830810547 5004.4775390625 93.02642822265625 4643.44287109375 93.03370666503906 7398.0556640625 93.0599594116211 6122.96240234375 93.08433532714844 3721.41064453125 93.11160278320312 4660.60009765625 115.05500793457031 3563.42041015625 123.94243621826172 4244.76171875 127.44622802734375 3858.97021484375 129.78565979003906 7351.39013671875 129.79571533203125 12381.2578125 129.8147735595703 4231.58837890625 129.84036254882812 7718.10107421875 129.85546875 5959.1796875 129.87542724609375 6752.947265625 129.94546508789062 5244.26953125 131.43496704101562 5736.59521484375 136.14198303222656 3561.322998046875 159.06629943847656 200341.328125 161.2455291748047 3774.356689453125 161.8280029296875 4195.75390625 167.20220947265625 6056.8037109375 173.82260131835938 5198.13818359375 187.0462188720703 3848.042236328125 192.60008239746094 7860.76171875 193.84939575195312 4395.787109375 193.87115478515625 11776.3720703125 193.90736389160156 9867.853515625 193.95266723632812 12600.232421875 193.98484802246094 7349.974609375 194.02301025390625 7068.11572265625 194.04898071289062 5939.01025390625 194.0659637451172 5365.4560546875 194.09703063964844 5435.71435546875 194.1258544921875 8891.0869140625 194.14450073242188 8103.1103515625 194.16802978515625 3672.695068359375 199.08651733398438 5358.7314453125 199.2314453125 5265.4775390625 199.9107208251953 11142.4482421875 206.4222869873047 8785.4541015625 243.91873168945312 4670.984375 255.2201385498047 4249.32275390625 261.25054931640625 6436.37548828125 271.59515380859375 12863.154296875 281.5434875488281 4921.89208984375 283.8641357421875 16250.26171875 301.6084289550781 5211.2861328125 313.816162109375 4523.5546875 320.6006774902344 4669.75537109375 320.6283874511719 3790.486572265625 320.7305908203125 5125.16455078125 320.79937744140625 6088.92578125 320.9124450683594 4406.10986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676819 PEPMASS=341.12265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676819 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676819 SCANS=815 85.29997253417969 5822.265625 85.3062973022461 8887.953125 85.3215103149414 4083.6640625 92.90100860595703 5423.63623046875 92.91970825195312 7119.1748046875 92.92607116699219 15314.2041015625 92.9388427734375 7643.72900390625 92.9490737915039 7660.22509765625 92.95457458496094 10071.169921875 92.96063995361328 6870.8134765625 92.96878051757812 4155.107421875 92.97776794433594 6858.748046875 92.98250579833984 5702.9775390625 92.98895263671875 4969.083984375 93.00286102294922 6757.44140625 93.010009765625 6230.67236328125 93.01748657226562 6081.92431640625 93.02900695800781 5284.58203125 93.03421783447266 5625.2939453125 93.0427474975586 5871.8701171875 93.06141662597656 4395.36962890625 93.12181854248047 4558.2822265625 117.64570617675781 4827.03662109375 119.19925689697266 4249.544921875 129.78038024902344 9960.96484375 129.7891845703125 7159.3330078125 129.8011932373047 4154.548828125 129.81907653808594 8554.865234375 129.8254852294922 10821.888671875 129.8597412109375 4043.377685546875 129.87535095214844 7440.5546875 129.919189453125 4943.01953125 131.43704223632812 6773.15185546875 136.08363342285156 3987.8154296875 138.18218994140625 3516.36279296875 167.20297241210938 7125.02880859375 170.4996337890625 4242.03759765625 180.99203491210938 5057.37646484375 180.99827575683594 4760.265625 181.00682067871094 6496.29931640625 181.01211547851562 5742.5068359375 181.02073669433594 6332.15478515625 181.04786682128906 1378837.875 181.07281494140625 5710.353515625 181.08030700683594 7434.8505859375 181.14785766601562 4832.52880859375 181.15982055664062 4180.2685546875 189.5161895751953 4347.43359375 190.7922821044922 4888.41650390625 192.4886932373047 4135.40087890625 192.60494995117188 8623.998046875 193.8419189453125 8234.41796875 193.86460876464844 9569.8056640625 193.90013122558594 9542.2861328125 193.91705322265625 8353.041015625 193.93402099609375 6741.791015625 193.94544982910156 5598.08203125 193.9743194580078 5485.63916015625 194.02188110351562 12457.904296875 194.09725952148438 6654.7548828125 194.18115234375 4614.61962890625 199.04493713378906 6857.82568359375 199.08778381347656 6993.208984375 199.909912109375 7242.16357421875 206.42132568359375 6476.29638671875 261.2516174316406 5880.0634765625 271.6026306152344 13258.8505859375 273.6122741699219 4689.69384765625 278.1908264160156 3785.445068359375 279.1064758300781 8826.7587890625 283.86138916015625 13005.576171875 319.87750244140625 4207.16845703125 320.4344787597656 3486.302978515625 320.50244140625 5359.46875 320.59490966796875 5610.65185546875 323.0982360839844 42664.12109375 333.666259765625 3848.94580078125 334.1391906738281 3817.300048828125 341.22528076171875 18739.451171875 354.7475280761719 12900.26953125 378.083740234375 3985.78857421875 411.4240417480469 4567.2548828125 427.8963623046875 3750.6162109375 434.57562255859375 4675.65087890625 464.4481506347656 11353.8076171875 482.85137939453125 10339.6875 565.832763671875 6949.904296875 574.6333618164062 16509.041015625 628.3092041015625 4749.0 628.7499389648438 4128.06396484375 668.8084106445312 20429.912109375 682.6622314453125 4399.193359375 719.5949096679688 4503.22412109375 796.3365478515625 4363.84521484375 845.253173828125 9749.0830078125 858.3986206054688 21588.208984375 973.054931640625 4023.189208984375 1005.870361328125 4402.4921875 1045.01171875 18332.078125 1077.280517578125 4103.2080078125 1150.935546875 4990.208984375 1193.49853515625 3835.359130859375 1290.270263671875 3540.8271484375 1296.723388671875 3956.75927734375 1312.679931640625 4670.3603515625 1325.9853515625 9448.94921875 1397.2611083984375 6145.13037109375 1410.7408447265625 4160.05517578125 1418.984619140625 22305.109375 1510.23828125 6144.5244140625 1745.1343994140625 8124.77587890625 1745.6256103515625 16831.6015625 1746.137451171875 5750.33203125 1857.8170166015625 19091.59765625 1867.3543701171875 4190.2734375 1901.79736328125 9978.35546875 1931.4110107421875 17425.314453125 1999.4365234375 10533.5302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676820 PEPMASS=159.066391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676820 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676820 SCANS=807 54.246917724609375 5029.158203125 54.25224685668945 6546.5205078125 54.255802154541016 6083.82861328125 54.25885772705078 15447.2509765625 54.26025390625 13020.5869140625 54.26359558105469 14511.5595703125 54.26676559448242 10696.1396484375 54.27247619628906 25115.828125 54.275840759277344 14135.8544921875 54.276947021484375 13845.560546875 54.280372619628906 11245.9384765625 54.28376388549805 20739.259765625 54.286624908447266 20434.84375 54.28891372680664 10764.65234375 54.29151153564453 15282.810546875 54.29399108886719 25883.27734375 54.29960632324219 6474.7607421875 54.304080963134766 16710.15234375 54.30718994140625 21161.12109375 54.30925369262695 18854.708984375 54.31267166137695 9709.0615234375 54.31748962402344 5746.56298828125 54.321903228759766 20187.775390625 54.32548141479492 8389.1572265625 54.32822036743164 10817.46484375 54.33042907714844 7816.453125 54.33352279663086 11482.4189453125 54.33885955810547 8502.171875 54.34223175048828 5720.7412109375 54.34743118286133 12681.849609375 54.35037612915039 10731.318359375 54.35908889770508 9425.71875 54.362030029296875 11524.3349609375 54.3709831237793 9232.34765625 54.37369155883789 10888.1533203125 54.38510513305664 4862.55322265625 54.3947639465332 5637.62255859375 54.39668273925781 4919.39111328125 62.62068557739258 3381.740234375 65.6588134765625 5426.783203125 68.59321594238281 3968.116943359375 69.6878433227539 5522.1630859375 69.69536590576172 8886.830078125 69.69950103759766 5403.56982421875 69.70503997802734 13557.7568359375 69.71269226074219 11974.0234375 69.72225952148438 14606.4716796875 69.72896575927734 14691.5927734375 69.73589324951172 8943.9765625 69.7391586303711 7444.86328125 69.74459838867188 10018.4306640625 69.74986267089844 10910.2080078125 69.755859375 9366.0546875 69.76348114013672 5542.380859375 69.76566314697266 8164.9912109375 69.77497100830078 7998.1630859375 69.78201293945312 9566.65234375 69.78636169433594 8145.59375 69.7972412109375 10410.982421875 69.80347442626953 5504.71484375 69.8143081665039 9347.1826171875 69.8310546875 6791.54150390625 73.02967071533203 6420.91796875 75.14530181884766 4352.76416015625 81.03482818603516 5462.44970703125 82.57579803466797 3911.137939453125 83.05045318603516 8397.640625 85.30638122558594 6434.18505859375 85.31307983398438 12999.208984375 85.32623291015625 3768.8603515625 92.77925109863281 4022.14111328125 92.78302001953125 3686.034912109375 92.78933715820312 4377.439453125 92.79898834228516 8286.3193359375 92.80435180664062 5228.37646484375 92.80960083007812 9175.46484375 92.81499481201172 9729.5244140625 92.82428741455078 11872.435546875 92.831787109375 4695.60986328125 92.83536529541016 7692.53125 92.85424041748047 13012.7197265625 92.87400817871094 5656.27880859375 92.88715362548828 11020.15234375 92.91394805908203 10432.900390625 92.93167877197266 5623.3203125 93.03470611572266 7089.92529296875 95.05073547363281 221937.78125 96.78850555419922 7955.263671875 96.80186462402344 5319.6787109375 96.80423736572266 5476.11669921875 96.89128875732422 7337.90478515625 96.89695739746094 7394.55908203125 96.89929962158203 4833.76123046875 96.90225982666016 4443.2509765625 96.90559387207031 6192.02294921875 96.90795135498047 4658.95849609375 96.91432189941406 7654.869140625 96.91998291015625 7652.8291015625 96.92272186279297 6494.29638671875 96.92558288574219 5989.07861328125 96.9281005859375 4966.15869140625 96.9316177368164 9881.8466796875 96.93738555908203 10486.0576171875 96.94266510009766 6771.43359375 96.94601440429688 11442.7041015625 96.94893646240234 9400.734375 96.95430755615234 7089.42041015625 96.95769500732422 10603.29296875 96.96343231201172 17138.2578125 96.96833038330078 7648.712890625 96.97206115722656 15316.470703125 96.9740219116211 9833.8515625 96.97723388671875 9454.7275390625 96.98075103759766 15690.9130859375 96.98614501953125 11110.9296875 96.9891128540039 12986.361328125 96.9920425415039 14871.9765625 96.99520874023438 16970.39453125 97.00089263916016 21033.880859375 97.00337982177734 15654.818359375 97.00653076171875 18433.787109375 97.00906372070312 16016.515625 97.01235961914062 21862.291015625 97.01500701904297 19154.4375 97.01795196533203 20796.794921875 97.0210189819336 24642.462890625 97.02348327636719 21418.62109375 97.02680969238281 29119.18359375 97.0295639038086 28237.287109375 97.03258514404297 30285.962890625 97.0350112915039 28872.81640625 97.03832244873047 38200.97265625 97.04096221923828 36609.51171875 97.0440673828125 49377.95703125 97.04720306396484 61431.16015625 97.05291748046875 72994.125 97.05502319335938 53167.69921875 97.06612396240234 10110196.0 97.07582092285156 50611.984375 97.0781478881836 48351.3671875 97.08182525634766 72631.71875 97.08727264404297 43940.39453125 97.09031677246094 48464.96875 97.09300994873047 38501.74609375 97.09606170654297 38413.99609375 97.0986099243164 29560.5546875 97.10171508789062 28037.580078125 97.10453033447266 25268.0390625 97.10774993896484 28242.380859375 97.10987854003906 21023.12890625 97.11344909667969 23874.275390625 97.11627197265625 21149.724609375 97.1187744140625 17067.173828125 97.12229919433594 23060.34765625 97.12792205810547 17360.302734375 97.13045501708984 14187.0830078125 97.13388061523438 20443.1171875 97.13907623291016 11318.298828125 97.14250946044922 16365.640625 97.1447982788086 11525.9794921875 97.14827728271484 13629.3720703125 97.15401458740234 12985.701171875 97.15692901611328 12097.4326171875 97.16259002685547 10818.5107421875 97.1657485961914 12111.375 97.1715316772461 14182.4306640625 97.17723846435547 10377.2314453125 97.17952728271484 7606.8896484375 97.18294525146484 8477.1923828125 97.18547058105469 6839.48046875 97.18852996826172 7165.62158203125 97.19160461425781 8114.3984375 97.1943130493164 6916.9013671875 97.1973648071289 7235.66455078125 97.20015716552734 6631.19677734375 97.20303344726562 6189.40625 97.20613098144531 7168.802734375 97.21196746826172 7346.2724609375 97.21450805664062 5645.45166015625 97.2177505493164 6611.48876953125 97.22010803222656 5207.318359375 97.22377014160156 8073.59130859375 97.22937774658203 6805.62109375 97.23175048828125 4906.07421875 97.2409896850586 6396.94677734375 97.24398040771484 5051.77783203125 97.34490966796875 9183.927734375 105.9081802368164 5127.3203125 115.07676696777344 1363476.0 115.08977508544922 8183.84521484375 127.069091796875 3833.254150390625 129.57424926757812 3966.58837890625 129.603271484375 5124.1396484375 129.62242126464844 10031.3818359375 129.62921142578125 8894.283203125 129.6476287841797 5292.466796875 129.67245483398438 6550.14501953125 129.68292236328125 5224.478515625 129.7084197998047 10229.501953125 129.73269653320312 4734.70703125 129.7435302734375 6093.1494140625 129.7795867919922 5104.900390625 129.78941345214844 6523.1337890625 141.05599975585938 37823.56640625 159.02716064453125 31036.31640625 159.0330352783203 19571.296875 159.03916931152344 34504.05859375 159.04522705078125 23460.908203125 159.0513153076172 14413.8017578125 159.06642150878906 4292024.5 159.0872344970703 25272.57421875 159.09988403320312 31481.6484375 159.10569763183594 21087.921875 167.21429443359375 5804.63330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676821 PEPMASS=319.140228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676821 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676821 SCANS=812 77.1491928100586 3778.446044921875 80.75799560546875 3433.028076171875 83.0655517578125 3588.259033203125 85.31196594238281 11777.98828125 86.99079895019531 4652.22802734375 88.58163452148438 4313.42529296875 92.59920501708984 4153.46435546875 92.7771224975586 4435.35498046875 92.78274536132812 3502.096435546875 92.79690551757812 3415.613037109375 92.80213165283203 7053.42626953125 92.80966186523438 10004.5283203125 92.81642150878906 8347.208984375 92.82451629638672 8911.44140625 92.84478759765625 6493.78466796875 92.84982299804688 9841.15234375 92.85576629638672 8519.892578125 92.86322021484375 6432.6572265625 92.87306213378906 5908.85693359375 92.88002014160156 6611.88330078125 92.887939453125 5937.74853515625 92.89158630371094 6432.0625 92.9070816040039 4044.64501953125 92.91170501708984 5549.53955078125 92.91909790039062 6352.318359375 92.93756866455078 4476.78271484375 92.9454116821289 6225.44140625 92.96321868896484 4156.18212890625 92.96818542480469 4030.902587890625 97.0657958984375 4196.59326171875 105.40010833740234 3581.1064453125 112.36859130859375 4245.53369140625 113.97826385498047 3431.608642578125 117.09762573242188 4061.413818359375 129.56968688964844 3920.955810546875 129.57803344726562 4323.0146484375 129.6116943359375 3512.380615234375 129.625732421875 6195.828125 129.63052368164062 7085.24169921875 129.65220642089844 4635.35546875 129.6697540283203 9835.6962890625 129.6800537109375 7110.90673828125 129.70359802246094 10310.787109375 129.71693420410156 6905.10107421875 129.7379608154297 5810.67333984375 129.78179931640625 6258.1171875 129.79527282714844 5608.21484375 138.2020721435547 4187.73486328125 140.12522888183594 4196.5732421875 147.2645721435547 3879.829833984375 159.06629943847656 280174.6875 160.84889221191406 3642.84765625 191.10581970214844 16302.9658203125 191.11920166015625 14607.4111328125 191.1468048095703 4882.48095703125 192.4144287109375 4029.744384765625 192.42234802246094 4425.564453125 193.5867919921875 4175.68994140625 193.60438537597656 6775.556640625 193.62374877929688 10095.3310546875 193.6585693359375 5094.6337890625 193.67872619628906 6298.341796875 193.69981384277344 10157.4990234375 193.73150634765625 5240.06103515625 193.756591796875 8326.3525390625 193.77854919433594 8350.0048828125 193.79884338378906 7733.00146484375 193.81874084472656 5616.48388671875 193.837890625 5382.04638671875 193.87954711914062 7103.63134765625 193.89788818359375 5740.20849609375 193.9589385986328 6211.73974609375 193.97471618652344 4389.84326171875 199.1055145263672 6948.37353515625 199.9339599609375 7686.70703125 206.44912719726562 5285.515625 214.38629150390625 5901.43896484375 215.83090209960938 4751.5126953125 228.0339813232422 3890.197998046875 250.17735290527344 3897.08349609375 261.22528076171875 4567.08203125 261.2877502441406 5905.25341796875 271.3432312011719 7470.0634765625 277.0664978027344 4369.759765625 278.7255859375 3874.83544921875 283.8634033203125 18023.3984375 320.04473876953125 4390.19140625 320.1783752441406 5893.3447265625 320.38671875 8043.1337890625 320.55230712890625 6200.79931640625 329.1805725097656 4512.30712890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676822 PEPMASS=341.119751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676822 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676822 SCANS=847 82.84519958496094 3455.29541015625 85.29515838623047 8720.1337890625 85.30194091796875 12410.30859375 85.31546783447266 4451.00927734375 88.58875274658203 4025.009033203125 90.14286041259766 3726.47705078125 92.81919860839844 7202.8603515625 92.8226547241211 6177.8955078125 92.83782958984375 8006.5966796875 92.84500122070312 11794.96484375 92.85124969482422 10155.2978515625 92.86249542236328 9954.244140625 92.87001037597656 9506.916015625 92.87686157226562 6298.34228515625 92.88422393798828 5330.392578125 92.89656829833984 7403.35595703125 92.90290832519531 5222.552734375 92.90892791748047 3270.48486328125 92.91063690185547 3304.633544921875 92.91649627685547 4976.65869140625 92.92286682128906 7986.32275390625 92.92695617675781 7525.40185546875 92.94596862792969 6932.36865234375 92.97140502929688 4568.2001953125 92.9898681640625 4416.08837890625 92.99773406982422 5146.7373046875 97.70142364501953 4518.841796875 111.79776000976562 3413.86474609375 116.37142944335938 3839.82421875 129.640380859375 3958.1689453125 129.66064453125 6946.3740234375 129.67262268066406 9039.9541015625 129.69863891601562 6290.8828125 129.7075653076172 7000.06982421875 129.72422790527344 6559.412109375 129.757568359375 11336.033203125 129.7830810546875 7071.552734375 129.80845642089844 4138.103515625 129.8511962890625 4803.6142578125 138.19638061523438 5277.9375 158.9392547607422 4390.48046875 161.00588989257812 3696.1787109375 161.5138702392578 4297.8935546875 173.64224243164062 3805.727783203125 181.04791259765625 279484.1875 187.9342803955078 3560.39208984375 192.39990234375 6707.849609375 193.65701293945312 4786.51025390625 193.68182373046875 5239.78271484375 193.69664001464844 9079.8876953125 193.7342987060547 8341.6005859375 193.77590942382812 8383.189453125 193.8133544921875 5795.19970703125 193.83457946777344 11813.9013671875 193.8678436279297 5539.1982421875 193.93148803710938 7458.76904296875 193.96380615234375 5386.9814453125 194.0094757080078 5636.80712890625 194.0583953857422 4149.4404296875 199.1055450439453 6451.76025390625 199.9318389892578 10333.384765625 206.4427490234375 6904.39306640625 234.2150421142578 5466.43896484375 257.2568359375 3758.041015625 261.2764587402344 5258.64892578125 271.31536865234375 10124.2373046875 273.6127014160156 4722.578125 279.1083984375 5589.25341796875 280.8248291015625 4159.3740234375 283.86297607421875 19072.236328125 320.16717529296875 4573.080078125 320.34844970703125 7101.21533203125 320.3999938964844 5556.2861328125 320.5716552734375 6655.03125 323.0962829589844 9087.484375 341.1553955078125 5373.38720703125 341.2084655761719 27364.939453125 354.3707275390625 10930.12109375 458.8306884765625 4277.34326171875 464.494873046875 7296.916015625 482.3369445800781 6862.94384765625 497.13958740234375 4824.75830078125 506.17681884765625 4994.71875 528.2435913085938 3887.872802734375 537.3927612304688 3964.632568359375 573.7417602539062 4648.14453125 574.0203857421875 16316.6962890625 594.2498779296875 4254.24951171875 613.89501953125 4475.986328125 627.8234252929688 5732.2333984375 627.8829956054688 6047.060546875 668.8739624023438 18510.875 845.2030029296875 10023.58984375 857.4832763671875 20858.09375 932.134765625 4023.6943359375 1045.115966796875 17660.486328125 1371.6102294921875 4424.759765625 1397.2081298828125 5590.40869140625 1417.4744873046875 25371.099609375 1429.1302490234375 4652.39306640625 1596.0665283203125 5849.39306640625 1744.002197265625 12052.0625 1744.2813720703125 9263.787109375 1744.8043212890625 8650.4951171875 1746.1334228515625 5640.8515625 1857.966796875 21213.712890625 1901.057861328125 4720.8427734375 1901.8245849609375 10433.421875 1929.3297119140625 16138.755859375 1959.635009765625 4706.05029296875 1999.4193115234375 6896.8623046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676823 PEPMASS=159.066406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676823 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676823 SCANS=823 53.71444320678711 3843.39794921875 54.22271728515625 4858.1513671875 54.22504806518555 8577.197265625 54.228981018066406 10302.2744140625 54.2316780090332 15195.14453125 54.23423767089844 14734.013671875 54.2365608215332 19468.271484375 54.24029541015625 11067.251953125 54.24343490600586 21798.0859375 54.24779510498047 24816.935546875 54.251441955566406 11950.6416015625 54.25421905517578 19135.3359375 54.25751495361328 22791.8984375 54.26142883300781 12133.78515625 54.2656364440918 17705.77734375 54.26961135864258 7307.3779296875 54.2723274230957 18339.884765625 54.27467346191406 16558.79296875 54.277706146240234 16030.771484375 54.2802848815918 13756.8017578125 54.283809661865234 14676.9208984375 54.28977966308594 11476.41796875 54.29137420654297 13175.888671875 54.29552459716797 19297.568359375 54.29828643798828 9286.169921875 54.30389404296875 12117.9853515625 54.306907653808594 14684.376953125 54.31008529663086 6798.42333984375 54.31547164916992 12349.4580078125 54.31780242919922 11236.677734375 54.32033157348633 3974.215087890625 54.32291793823242 4578.44140625 54.327186584472656 12302.7841796875 54.32923126220703 11262.5498046875 54.3369026184082 4486.2451171875 54.339324951171875 7038.28857421875 54.34086608886719 7623.50439453125 54.34995651245117 5911.7412109375 54.35264205932617 6789.92333984375 64.88931274414062 3962.251220703125 65.45307922363281 3367.446044921875 65.4940414428711 3851.453369140625 69.65786743164062 9582.763671875 69.66207885742188 8693.9248046875 69.6690673828125 11664.84765625 69.67455291748047 10775.9765625 69.67916107177734 12616.1845703125 69.68653106689453 16132.654296875 69.69298553466797 13293.4853515625 69.70556640625 11763.3974609375 69.71357727050781 11668.2216796875 69.7197036743164 8367.560546875 69.72653198242188 13571.3603515625 69.73067474365234 6836.1962890625 69.74386596679688 13074.267578125 69.75576782226562 6659.54638671875 69.76004791259766 6883.39208984375 69.76708221435547 4631.89013671875 69.77261352539062 5335.02490234375 69.77706146240234 3585.55615234375 69.78812408447266 5797.4365234375 69.78949737548828 6012.9111328125 78.5374755859375 3851.69921875 83.05093383789062 6156.14404296875 85.3112564086914 14683.68359375 85.32485961914062 5025.89697265625 92.74115753173828 6589.2412109375 92.74905395507812 4043.19189453125 92.76020812988281 10448.82421875 92.7663345336914 9310.494140625 92.77803802490234 7287.28759765625 92.80030059814453 6007.5439453125 92.80693054199219 3716.6982421875 92.8148422241211 7241.7607421875 92.8232192993164 5074.9833984375 92.83433532714844 7863.27490234375 92.83921813964844 7723.1416015625 92.85675811767578 5646.7607421875 92.86443328857422 7465.53515625 92.88258361816406 5940.41064453125 92.89051818847656 6168.40625 92.90690612792969 4482.8056640625 92.91629028320312 4799.4638671875 92.94078826904297 3874.061767578125 95.05062103271484 114000.34375 95.88980102539062 4510.044921875 96.79019165039062 7503.49853515625 96.95188903808594 7471.60009765625 96.95759582519531 6979.03466796875 96.96060943603516 6912.97705078125 96.96620178222656 7788.4765625 96.9685287475586 5642.29541015625 96.97174072265625 7223.00244140625 96.97486877441406 8351.6083984375 96.98040771484375 6237.27685546875 96.98338317871094 7073.62890625 96.98625946044922 8155.68896484375 96.98890686035156 7058.88623046875 96.99214935302734 9634.599609375 96.9950180053711 10783.681640625 97.0007095336914 10859.2333984375 97.00390625 13903.4501953125 97.00948333740234 12907.146484375 97.01225280761719 12290.3046875 97.01498413085938 11502.4208984375 97.01815032958984 13981.50390625 97.0208740234375 14831.994140625 97.02330017089844 12176.7099609375 97.02696228027344 21922.095703125 97.0289077758789 16093.3408203125 97.03243255615234 18326.474609375 97.03547668457031 23699.34765625 97.03815460205078 21392.828125 97.0409164428711 21666.796875 97.04427337646484 36282.34375 97.04615783691406 26250.994140625 97.0492935180664 26565.6015625 97.0529556274414 53014.796875 97.05506134033203 36102.1171875 97.06608581542969 6389676.5 97.0738296508789 31832.044921875 97.07842254638672 32190.189453125 97.08171844482422 45913.79296875 97.08428192138672 32765.314453125 97.09038543701172 30135.5390625 97.0927505493164 21797.705078125 97.0960464477539 22063.044921875 97.09870910644531 17946.21484375 97.1018295288086 18679.734375 97.10457611083984 16988.033203125 97.10773468017578 18372.728515625 97.1099853515625 13374.314453125 97.11344909667969 14208.3525390625 97.11604309082031 11318.4873046875 97.11892700195312 10352.056640625 97.1221923828125 13133.3828125 97.1249008178711 10349.568359375 97.12727355957031 7935.68603515625 97.13077545166016 10379.7490234375 97.13371276855469 9967.3203125 97.13627624511719 8066.544921875 97.13945770263672 9164.6279296875 97.14215850830078 7548.06494140625 97.14527130126953 8736.0693359375 97.14814758300781 8384.021484375 97.15049743652344 6033.5712890625 97.15394592285156 6799.0263671875 97.15647888183594 5411.67333984375 97.15982055664062 7503.55126953125 97.16281127929688 7147.1904296875 97.16868591308594 9263.7080078125 97.1772689819336 6918.466796875 97.18894958496094 6738.27099609375 114.97274017333984 4270.75390625 115.0679931640625 6660.89794921875 115.07672119140625 858719.125 118.9032974243164 3887.441650390625 129.5446014404297 5098.994140625 129.55751037597656 7858.8671875 129.5762176513672 8637.8779296875 129.60025024414062 8946.05859375 129.61813354492188 8065.50390625 129.6377410888672 8051.6767578125 129.66268920898438 5619.67041015625 129.67498779296875 6787.34326171875 129.71762084960938 5180.52490234375 129.72427368164062 3179.828369140625 131.4199676513672 6603.3427734375 133.95220947265625 4369.33349609375 138.2014617919922 4727.12744140625 139.34254455566406 3617.34912109375 141.05584716796875 103776.796875 159.06646728515625 12887.0068359375 167.2238311767578 4685.07080078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676824 PEPMASS=319.140137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676824 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676824 SCANS=801 75.11355590820312 3581.960693359375 79.97618103027344 3948.5576171875 85.31185150146484 14099.423828125 85.32449340820312 5018.4375 86.67731475830078 3306.0244140625 88.49494934082031 4784.955078125 92.7477798461914 5811.1787109375 92.75835418701172 5355.685546875 92.76690673828125 8243.615234375 92.77362823486328 15347.6962890625 92.78005981445312 11815.986328125 92.7879867553711 10692.4775390625 92.80108642578125 6243.083984375 92.80740356445312 6835.86962890625 92.81517028808594 8423.58984375 92.8250732421875 7702.81298828125 92.84203338623047 4737.49951171875 92.85221099853516 8333.2802734375 92.86911010742188 7632.509765625 92.87699127197266 5222.173828125 92.8967056274414 6921.97900390625 92.9029541015625 4887.6875 103.17302703857422 4338.20166015625 118.27278137207031 3963.573486328125 118.85977172851562 4574.27392578125 129.56497192382812 4914.1513671875 129.5760498046875 10855.857421875 129.59637451171875 7124.7060546875 129.6073760986328 5234.95556640625 129.613525390625 5597.4501953125 129.62014770507812 5797.96630859375 129.63272094726562 5609.24853515625 129.65101623535156 6490.3173828125 129.67953491210938 5059.21728515625 131.4358673095703 5812.04833984375 159.06639099121094 338662.1875 159.56434631347656 3968.980712890625 173.82254028320312 7063.8291015625 185.1201629638672 4148.89208984375 189.58480834960938 3480.55322265625 192.60289001464844 6671.01171875 193.50355529785156 3858.12255859375 193.5427703857422 9443.6611328125 193.5884552001953 6851.87646484375 193.6214599609375 10833.107421875 193.66990661621094 6834.8056640625 193.685791015625 6938.533203125 193.71449279785156 8334.1728515625 193.74224853515625 5568.95703125 193.7682647705078 6418.955078125 193.79568481445312 5934.6318359375 193.8219757080078 5037.904296875 193.87396240234375 5482.63818359375 199.11495971679688 5907.814453125 199.94503784179688 9924.7158203125 206.4469451904297 5710.23095703125 211.04383850097656 3886.264404296875 214.88963317871094 3984.318603515625 216.55596923828125 4897.41845703125 234.13070678710938 4297.69970703125 244.2519073486328 4105.998046875 261.28424072265625 7160.109375 271.60137939453125 11305.671875 282.0605773925781 4597.24267578125 283.86297607421875 13251.5517578125 320.04107666015625 5325.97265625 320.25250244140625 6020.16796875 322.0533752441406 3893.384033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676825 PEPMASS=341.122467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pimelic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pimelic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676825 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676825 SCANS=815 85.31037139892578 11458.3212890625 85.35005950927734 4063.77978515625 86.6881332397461 4193.46435546875 92.73959350585938 4992.40966796875 92.75326538085938 5836.89697265625 92.76901245117188 10774.3388671875 92.77690124511719 7605.31103515625 92.78816986083984 7553.1640625 92.79423522949219 14895.7978515625 92.81034851074219 8798.92578125 92.81718444824219 7313.9169921875 92.8267593383789 7158.27197265625 92.86012268066406 9375.404296875 92.88616943359375 9015.65234375 92.89458465576172 5778.71044921875 92.91194152832031 6306.4970703125 92.93770599365234 5970.2265625 92.94454956054688 4061.49072265625 114.1867904663086 4639.9765625 120.02464294433594 3547.9794921875 129.53147888183594 4108.03662109375 129.56283569335938 6299.349609375 129.57485961914062 6256.55419921875 129.58592224121094 4583.22119140625 129.5989532470703 9487.1943359375 129.61679077148438 5385.4111328125 129.63192749023438 6646.337890625 129.66476440429688 7450.76171875 129.68516540527344 5490.99072265625 129.70631408691406 7796.22998046875 129.7490692138672 4094.323486328125 131.43283081054688 4569.943359375 134.08905029296875 3772.8876953125 141.66709899902344 4636.39404296875 181.0142364501953 4473.0244140625 181.04815673828125 757064.125 192.5988311767578 6711.66552734375 193.514404296875 4991.29833984375 193.54295349121094 6720.44091796875 193.56192016601562 8650.009765625 193.5915985107422 8238.615234375 193.61521911621094 7347.4189453125 193.6466827392578 8578.5703125 193.70298767089844 7700.76806640625 193.78085327148438 9293.0966796875 193.860107421875 6225.5234375 194.5064697265625 4129.25732421875 199.04263305664062 5637.53515625 199.11721801757812 7318.462890625 199.9451446533203 7922.5810546875 206.4605712890625 4116.044921875 214.59658813476562 4891.2470703125 251.32716369628906 4714.04931640625 253.12286376953125 4428.81640625 261.29656982421875 7787.759765625 271.59588623046875 11521.6142578125 279.1069641113281 9223.7255859375 279.643798828125 4393.154296875 283.8634338378906 18244.515625 320.0339050292969 3976.444091796875 320.1829833984375 4236.525390625 323.09918212890625 27289.796875 341.24603271484375 24924.830078125 341.31146240234375 10360.681640625 341.3684387207031 7219.328125 354.73602294921875 10531.505859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676826 PEPMASS=204.981323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyrogallol_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyrogallol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)OS(=O)(=O)O)O)O INCHI=InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) INCHIAUX=NGVLEQPKHLWZLN-UHFFFAOYSA-N PUBMED=54110629.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676826 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676826 SCANS=524 54.86053466796875 6449.6123046875 54.863670349121094 5106.27490234375 54.865203857421875 6142.6103515625 54.86973190307617 14077.7490234375 54.872772216796875 16464.490234375 54.87599182128906 20946.625 54.88130187988281 18935.36328125 54.88482666015625 15574.013671875 54.88813781738281 20591.951171875 54.89214324951172 18865.96484375 54.89670944213867 22982.052734375 54.90045928955078 9882.4599609375 54.90205764770508 8794.376953125 54.90687942504883 13850.9697265625 54.90904998779297 15823.9326171875 54.911705017089844 12751.9501953125 54.91414260864258 8553.0927734375 54.91680145263672 13567.962890625 54.92161560058594 18254.806640625 54.92586898803711 8475.0517578125 54.92927551269531 7268.60302734375 54.93338394165039 19542.666015625 54.940181732177734 9101.978515625 54.94539260864258 12105.6474609375 54.95204544067383 11077.7744140625 54.95493698120117 11521.8291015625 54.95750427246094 6402.740234375 54.96401596069336 9334.765625 54.96657180786133 8815.400390625 54.97608184814453 7426.046875 54.9786376953125 7844.78369140625 54.98601150512695 4620.95703125 54.98720169067383 4782.91162109375 55.002262115478516 4580.4423828125 56.858009338378906 3965.9736328125 66.33980560302734 4445.583984375 70.47400665283203 8393.4931640625 70.47913360595703 10317.4404296875 70.486572265625 8143.9150390625 70.49115753173828 9915.7451171875 70.49623107910156 12859.552734375 70.49935150146484 14660.390625 70.50347900390625 8904.8291015625 70.50669860839844 5420.30810546875 70.51209259033203 12893.025390625 70.5169906616211 7487.369140625 70.52090454101562 5722.0947265625 70.52496337890625 5804.58349609375 70.5311050415039 11984.4541015625 70.5355224609375 5799.8037109375 70.53947448730469 5157.79443359375 70.5466079711914 14557.931640625 70.5634536743164 10608.30859375 70.56856536865234 5984.51171875 70.57255554199219 4695.96630859375 70.58602905273438 5387.59716796875 70.59030151367188 6742.765625 70.59520721435547 5324.89208984375 70.60305786132812 4714.205078125 70.60699462890625 4053.87109375 70.62024688720703 5401.71728515625 70.62564086914062 4457.1982421875 72.7757797241211 4192.8837890625 73.02340698242188 3932.318115234375 79.32026672363281 4017.286376953125 80.47554016113281 3640.51513671875 85.26644134521484 11063.8798828125 91.49967956542969 3776.38232421875 93.82221221923828 4446.51123046875 93.82791900634766 6272.12939453125 93.84143829345703 8241.0517578125 93.84852600097656 6869.078125 93.85491180419922 15576.916015625 93.86742401123047 10319.900390625 93.87528228759766 6684.50048828125 93.90260314941406 10690.658203125 93.91051483154297 4400.7880859375 93.91820526123047 4964.50927734375 93.92778015136719 9673.6787109375 93.95196533203125 5518.8291015625 93.96084594726562 5560.20703125 93.97167205810547 4455.78173828125 93.9853744506836 5173.29638671875 95.25704956054688 5706.8486328125 111.20801544189453 4015.717529296875 114.91461944580078 3557.513916015625 115.47245788574219 4202.89013671875 120.5603256225586 4541.478515625 123.00891876220703 155729.859375 125.02455139160156 314234.09375 131.03738403320312 4230.921875 131.0653839111328 4759.85498046875 131.07591247558594 9152.8349609375 131.098388671875 4761.890625 131.11016845703125 8426.7138671875 131.12120056152344 7325.67578125 131.14389038085938 5402.64013671875 131.1537628173828 9562.751953125 131.2029266357422 4032.64501953125 131.2481689453125 3568.5986328125 131.27005004882812 7970.8095703125 143.47190856933594 3713.080322265625 158.7961883544922 4431.17431640625 167.16897583007812 5185.65771484375 192.36192321777344 7697.4091796875 195.77902221679688 6359.0048828125 195.7960205078125 12411.2841796875 195.88279724121094 9730.4990234375 195.9068603515625 8029.369140625 195.9272003173828 5192.796875 195.9532928466797 11214.599609375 196.01516723632812 4349.26806640625 196.033447265625 6259.8876953125 196.05555725097656 5838.85693359375 196.0942840576172 4738.78515625 199.06777954101562 5683.404296875 199.87948608398438 9617.591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676827 PEPMASS=204.981232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyrogallol_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyrogallol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)OS(=O)(=O)O)O)O INCHI=InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) INCHIAUX=NGVLEQPKHLWZLN-UHFFFAOYSA-N PUBMED=54110629.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676827 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676827 SCANS=454 54.88039779663086 5943.361328125 54.88485336303711 10630.962890625 54.88971710205078 10224.8759765625 54.89639663696289 25010.029296875 54.90155792236328 16949.453125 54.903289794921875 12094.0400390625 54.90544891357422 12275.4951171875 54.908138275146484 19561.130859375 54.9140510559082 16594.765625 54.91731262207031 26965.076171875 54.92050552368164 11261.23828125 54.924747467041016 16008.64453125 54.92713928222656 14003.1513671875 54.9296989440918 14841.63671875 54.93244552612305 8867.232421875 54.93498229980469 7676.2509765625 54.93673324584961 7045.41455078125 54.93857955932617 4579.2470703125 54.9423828125 19152.1015625 54.947444915771484 9689.6982421875 54.95132827758789 11525.2744140625 54.954078674316406 21003.96484375 54.960243225097656 7745.3583984375 54.963470458984375 12986.3603515625 54.96562576293945 13670.490234375 54.9727668762207 6468.09326171875 54.975433349609375 13175.5634765625 54.9813232421875 5277.05029296875 54.98466110229492 7901.634765625 54.98736572265625 11166.349609375 54.99354934692383 7461.8623046875 54.99650573730469 6319.9052734375 54.99922180175781 8993.20703125 55.00498580932617 6666.07080078125 55.00834274291992 5617.6689453125 55.01108932495117 5015.22607421875 55.02312088012695 4602.685546875 60.09150695800781 4118.75830078125 62.74159240722656 3622.378662109375 66.47029876708984 4088.405517578125 67.16514587402344 4294.2822265625 70.49962615966797 6875.25 70.50860595703125 11510.6357421875 70.51639556884766 10360.755859375 70.52227020263672 13126.1298828125 70.525634765625 15819.92578125 70.53265380859375 10711.943359375 70.53778076171875 13352.849609375 70.54277801513672 10848.798828125 70.54704284667969 8169.0107421875 70.55075073242188 7343.97900390625 70.55767822265625 8135.04736328125 70.56249237060547 5226.55908203125 70.56388092041016 5346.75244140625 70.57279968261719 12466.3232421875 70.5759506225586 9673.87890625 70.5816879272461 5073.7041015625 70.58942413330078 12597.1904296875 70.59432220458984 6784.49267578125 70.6006851196289 3839.376220703125 70.60646057128906 9187.7568359375 70.61235046386719 5673.298828125 70.61713409423828 4569.8603515625 70.6234359741211 5399.08056640625 70.62950134277344 4910.5859375 70.63479614257812 5678.18017578125 73.98058319091797 3725.01416015625 79.95757293701172 13625.6630859375 81.71394348144531 3519.41748046875 82.58258819580078 3348.22705078125 83.3759765625 3880.34765625 83.4000244140625 3090.67041015625 83.40454864501953 4495.6513671875 84.8916244506836 4133.1943359375 85.26713562011719 8549.08984375 85.27572631835938 5924.1689453125 85.28074645996094 11192.046875 91.50233459472656 3825.7158203125 93.85623931884766 5235.70458984375 93.8631820678711 7262.638671875 93.87557220458984 5831.669921875 93.88294982910156 6747.0927734375 93.88964080810547 12300.8017578125 93.90155792236328 8963.53515625 93.90991973876953 8385.9833984375 93.91661071777344 5477.7333984375 93.93846130371094 10605.27734375 93.94908905029297 5020.4140625 93.96173095703125 4846.9423828125 93.96781158447266 8820.3056640625 93.99561309814453 9354.2060546875 94.01289367675781 4618.48095703125 94.0209732055664 4956.28369140625 94.0489273071289 4225.2216796875 96.38863372802734 3478.346435546875 97.79085540771484 3618.268310546875 98.77497100830078 4431.81103515625 116.06551361083984 4457.68359375 119.80477905273438 3554.22216796875 123.00900268554688 323667.6875 125.02462768554688 602984.9375 131.12615966796875 10417.5029296875 131.15042114257812 6624.998046875 131.15908813476562 6495.8486328125 131.1706085205078 4923.4716796875 131.20823669433594 9139.5517578125 131.2205352783203 8217.462890625 131.2511444091797 7761.16845703125 131.3057861328125 6532.86376953125 144.0498046875 3619.144287109375 148.08688354492188 3889.476806640625 167.17138671875 6065.90625 174.49720764160156 4405.18408203125 183.92901611328125 4216.06201171875 195.8679656982422 10903.677734375 195.9613037109375 6731.51611328125 195.97900390625 9659.56640625 196.00537109375 7892.234375 196.02574157714844 9990.0263671875 196.0489959716797 6637.7509765625 196.1066436767578 5992.90771484375 196.14535522460938 5219.42431640625 196.1844940185547 5935.77294921875 199.0586700439453 5136.01123046875 199.87583923339844 10000.1708984375 200.26327514648438 4615.7353515625 206.38348388671875 5936.5546875 210.51290893554688 4448.89453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676828 PEPMASS=204.981216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyrogallol_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyrogallol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)OS(=O)(=O)O)O)O INCHI=InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) INCHIAUX=NGVLEQPKHLWZLN-UHFFFAOYSA-N PUBMED=54110629.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676828 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676828 SCANS=401 50.656951904296875 3650.239501953125 54.91379928588867 7315.29443359375 54.91728210449219 4966.689453125 54.919803619384766 11151.3828125 54.92264938354492 8451.5283203125 54.926570892333984 10867.6748046875 54.93169403076172 25507.818359375 54.938377380371094 19838.44140625 54.943504333496094 30432.681640625 54.9483528137207 20400.984375 54.95357131958008 15175.42578125 54.95803451538086 18256.1640625 54.960777282714844 9433.8974609375 54.963722229003906 18715.876953125 54.9667854309082 15126.740234375 54.97307205200195 6450.77734375 54.97859573364258 18671.33984375 54.98115539550781 9287.6396484375 54.98542022705078 11887.974609375 54.98761749267578 13627.3935546875 54.99259567260742 13276.3544921875 54.99531555175781 4603.45751953125 54.999420166015625 13432.607421875 55.00407791137695 12919.02734375 55.01132583618164 12220.900390625 55.016204833984375 10748.7529296875 55.02109146118164 7353.57958984375 55.02305221557617 7545.681640625 55.02788162231445 8439.76171875 55.03495407104492 5947.384765625 55.03976058959961 6155.71337890625 60.00288772583008 3492.3525390625 63.453060150146484 3337.341552734375 67.34931182861328 4423.54150390625 70.53461456298828 6065.09326171875 70.5516357421875 12257.4189453125 70.55461120605469 10439.830078125 70.55899810791016 7426.36474609375 70.56147766113281 6173.06640625 70.56449890136719 6750.74169921875 70.57131958007812 20554.072265625 70.57598114013672 9769.7744140625 70.5821762084961 5239.412109375 70.59075164794922 13994.390625 70.59439086914062 6715.87841796875 70.59861755371094 10068.390625 70.6015396118164 11520.5078125 70.6124267578125 5738.3486328125 70.6182632446289 7382.4716796875 70.6233901977539 8181.255859375 70.6308822631836 11071.62890625 70.64032745361328 6211.54296875 70.64812469482422 7666.39111328125 70.6573257446289 4971.62548828125 70.66493225097656 4805.58935546875 70.667236328125 5177.080078125 70.68217468261719 6285.35595703125 70.68505096435547 5647.1318359375 74.11160278320312 4177.18603515625 77.83197021484375 3503.112060546875 79.9576416015625 13295.2255859375 85.27172088623047 5787.2939453125 85.27873229980469 13938.939453125 85.29257202148438 4475.7685546875 93.92288970947266 6213.67529296875 93.92585754394531 5961.0380859375 93.94023132324219 6806.82666015625 93.95154571533203 19221.55859375 93.96776580810547 5679.70654296875 93.98175048828125 8448.578125 93.99352264404297 4828.32861328125 93.99617767333984 4122.63037109375 94.0047378540039 6946.828125 94.01480865478516 6077.5693359375 94.03006744384766 4861.62939453125 94.0344009399414 5808.04443359375 94.0417251586914 6222.966796875 94.06130981445312 6266.98486328125 94.07058715820312 6547.36669921875 119.14776611328125 3990.471923828125 120.21265411376953 5581.7080078125 123.00897979736328 279085.78125 124.20880126953125 3858.859130859375 125.02461242675781 551964.0625 131.21292114257812 12544.7607421875 131.25587463378906 10117.7431640625 131.27999877929688 4878.35986328125 131.30569458007812 11266.916015625 131.35011291503906 6685.50732421875 131.3947296142578 5251.607421875 131.4364013671875 4636.8955078125 141.5234375 3951.31005859375 143.65701293945312 4291.97216796875 154.81613159179688 3846.336669921875 178.48146057128906 3935.6240234375 192.32858276367188 4493.23779296875 192.40135192871094 5116.02392578125 195.98936462402344 8413.244140625 196.0006866455078 8340.08984375 196.0464630126953 7267.1259765625 196.0660858154297 7762.0390625 196.11334228515625 4301.10400390625 196.16156005859375 11741.453125 196.24171447753906 9567.1357421875 196.31825256347656 4776.45361328125 196.40179443359375 5402.29443359375 199.00088500976562 4088.357177734375 199.05130004882812 7811.33056640625 199.86607360839844 8128.21337890625 206.37875366210938 8603.93359375 213.45635986328125 4336.37548828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676829 PEPMASS=87.00898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676829 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676829 SCANS=245 50.67473220825195 3187.585693359375 51.6016960144043 5315.62890625 51.6039924621582 3405.075927734375 54.095218658447266 4670.54638671875 54.09758377075195 5346.39404296875 54.100399017333984 5739.85009765625 54.10641860961914 10232.251953125 54.10926818847656 20243.146484375 54.11214065551758 18943.650390625 54.11371612548828 9640.9619140625 54.11592102050781 13248.80078125 54.117958068847656 14631.7138671875 54.12093734741211 20286.306640625 54.12366485595703 24078.0546875 54.1276969909668 13890.6728515625 54.13093566894531 13244.962890625 54.13677215576172 23901.984375 54.141258239746094 23080.546875 54.145599365234375 10115.6787109375 54.148277282714844 8181.62255859375 54.155338287353516 22922.134765625 54.16045379638672 17013.947265625 54.1633186340332 5218.646484375 54.166080474853516 12235.666015625 54.16935348510742 22281.990234375 54.17372131347656 8485.513671875 54.176212310791016 16312.1416015625 54.17946243286133 11109.2900390625 54.18305969238281 13037.578125 54.187931060791016 13551.3828125 54.19069290161133 9257.2861328125 54.19495391845703 16017.7490234375 54.20646667480469 12708.53125 54.210052490234375 8353.357421875 54.212825775146484 6309.51416015625 54.2157096862793 6010.64599609375 54.21836471557617 4067.27099609375 54.221534729003906 9391.455078125 54.224449157714844 7736.9287109375 54.22706604003906 6086.36376953125 54.23281478881836 4379.47314453125 54.23557662963867 4977.14697265625 54.23871994018555 4445.974609375 54.244483947753906 5660.162109375 54.247955322265625 3877.183837890625 54.25624084472656 6238.41796875 57.82750701904297 4321.48095703125 58.752925872802734 4306.02734375 59.014163970947266 17352.337890625 59.626426696777344 3784.78466796875 60.06744384765625 3446.12890625 65.16301727294922 4469.2373046875 66.55907440185547 4062.33056640625 69.49520874023438 8244.576171875 69.49951934814453 7715.708984375 69.50228118896484 8611.689453125 69.5083999633789 8237.966796875 69.51287078857422 10912.125 69.51631927490234 16018.833984375 69.52767944335938 7803.89599609375 69.5311508178711 3841.19873046875 69.53514862060547 12256.1396484375 69.5422134399414 11820.3427734375 69.54685974121094 6009.12109375 69.55239868164062 9799.5751953125 69.56185150146484 10235.2158203125 69.56639099121094 6668.04248046875 69.5699234008789 4441.4921875 69.57552337646484 12176.388671875 69.58112335205078 10257.25 69.58678436279297 12779.44140625 69.59046936035156 3290.65869140625 69.59912109375 6916.4306640625 69.6039810180664 7388.349609375 69.61615753173828 6561.1884765625 69.61936950683594 6627.615234375 69.63408660888672 7607.04638671875 69.65200805664062 4714.4599609375 69.66951751708984 5997.71728515625 69.68702697753906 4442.794921875 72.197509765625 4222.05224609375 74.29776000976562 3712.4169921875 76.25355529785156 4161.9423828125 85.32763671875 6902.146484375 85.34113311767578 13030.7529296875 92.06855010986328 4097.10986328125 92.53429412841797 5260.1904296875 92.54105377197266 11197.966796875 92.54640197753906 9945.609375 92.55191802978516 6936.07421875 92.55537414550781 6842.81787109375 92.57568359375 8821.162109375 92.58580780029297 5528.08984375 92.601806640625 7477.109375 92.61832427978516 6078.2158203125 92.62971496582031 12883.234375 92.64309692382812 7573.68017578125 92.64915466308594 6653.67578125 92.65583038330078 3701.2216796875 92.67987823486328 6120.94677734375 97.44584655761719 4013.2041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676830 PEPMASS=175.024765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676830 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676830 SCANS=559 52.10881042480469 4175.1328125 54.115840911865234 6200.8076171875 54.118865966796875 6326.828125 54.12446975708008 5600.1181640625 54.127201080322266 22064.04296875 54.12993240356445 17191.396484375 54.133567810058594 10218.7392578125 54.136383056640625 8837.380859375 54.138755798339844 33582.56640625 54.141075134277344 16263.767578125 54.14691162109375 16415.77734375 54.15068435668945 13954.390625 54.15562057495117 26290.05859375 54.15913772583008 20208.236328125 54.161354064941406 19839.884765625 54.164119720458984 14688.318359375 54.16690444946289 10718.509765625 54.169471740722656 13384.638671875 54.17196273803711 5545.39013671875 54.17395782470703 13216.4638671875 54.178977966308594 16804.30078125 54.1826057434082 9383.2470703125 54.184391021728516 10062.05859375 54.18757247924805 10968.5068359375 54.190433502197266 19387.62890625 54.19292068481445 6651.08642578125 54.19424057006836 7731.75439453125 54.196876525878906 4549.2783203125 54.199581146240234 10721.8466796875 54.201866149902344 14800.78515625 54.204227447509766 7647.2900390625 54.20624542236328 4814.646484375 54.208499908447266 7545.70947265625 54.211204528808594 11137.7314453125 54.213218688964844 11702.4990234375 54.21787643432617 6598.75927734375 54.219913482666016 7125.380859375 54.22367477416992 8138.57861328125 54.22990417480469 4404.39892578125 54.23167419433594 6097.90673828125 54.234657287597656 10296.1953125 54.238765716552734 4685.54296875 54.243595123291016 4238.865234375 54.24592590332031 5164.4384765625 54.24713134765625 5341.77001953125 54.252567291259766 4351.67138671875 54.258384704589844 5244.857421875 57.85374450683594 4724.37255859375 58.691505432128906 4292.68310546875 59.93742370605469 4626.4580078125 60.98283004760742 4103.36767578125 64.4837646484375 3628.23291015625 65.09563446044922 4268.2451171875 69.51654052734375 4912.65087890625 69.52079772949219 7510.4169921875 69.52434539794922 6715.19775390625 69.53353881835938 11820.599609375 69.53740692138672 17049.26953125 69.5425796508789 8666.2978515625 69.54596710205078 10281.865234375 69.55197143554688 7822.8515625 69.55899810791016 15320.046875 69.56402587890625 10697.515625 69.57077026367188 6915.447265625 69.57754516601562 10193.63671875 69.58208465576172 5708.6005859375 69.59245300292969 14160.0625 69.60882568359375 11550.8046875 69.61482238769531 6432.751953125 69.61865234375 5428.13818359375 69.6252670288086 8795.4208984375 69.64164733886719 6885.5595703125 69.64600372314453 6456.78173828125 69.76380157470703 3392.23828125 76.88946533203125 4211.74267578125 78.74090576171875 4803.54296875 80.44788360595703 4002.634033203125 80.85734558105469 4143.91650390625 81.14656829833984 4702.3642578125 81.24901580810547 3608.2138671875 82.60076904296875 4200.29541015625 83.0624008178711 4494.59375 85.32756805419922 5160.11865234375 85.33466339111328 15765.0439453125 87.00904083251953 13264.1015625 87.42438507080078 4310.96484375 88.59701538085938 5408.732421875 92.55226135253906 6220.94287109375 92.55990600585938 5284.931640625 92.57146453857422 12232.0009765625 92.57717895507812 8269.9130859375 92.5850830078125 10850.98046875 92.59793090820312 10925.9140625 92.6064224243164 13570.619140625 92.61333465576172 6313.65576171875 92.6330795288086 10476.8837890625 92.65958404541016 8071.41552734375 92.68177032470703 7304.673828125 92.68724060058594 8696.716796875 92.70618438720703 6228.2685546875 120.85355377197266 3450.8671875 129.28890991210938 8905.97265625 129.3016815185547 7775.28515625 129.32997131347656 9944.486328125 129.36978149414062 6204.76611328125 129.38397216796875 8676.365234375 129.39747619628906 4887.06982421875 129.42727661132812 6374.9990234375 129.5155487060547 4614.54443359375 130.9663543701172 6179.97509765625 144.3196258544922 3926.12353515625 146.96141052246094 14468.7119140625 148.4419403076172 4147.15478515625 156.95616149902344 3864.293212890625 193.1323699951172 4284.3798828125 193.14889526367188 8224.7392578125 193.18421936035156 13340.68359375 193.23770141601562 7928.16064453125 193.25718688964844 10977.220703125 193.28204345703125 9417.767578125 193.30276489257812 7398.45263671875 193.34255981445312 6404.37451171875 193.36016845703125 4772.3720703125 193.38084411621094 8338.91796875 193.46348571777344 3946.405517578125 193.4713592529297 4166.61376953125 195.25927734375 5059.50439453125 200.18238830566406 10213.6640625 215.2912139892578 4527.96533203125 232.12135314941406 3505.80224609375 247.08973693847656 4481.11767578125 255.42636108398438 3981.477783203125 261.244384765625 6527.74462890625 270.9729919433594 4728.13134765625 270.99432373046875 4490.93798828125 271.52374267578125 3898.622802734375 273.6102600097656 5416.1494140625 278.8741149902344 5137.779296875 280.6396484375 4599.12548828125 281.0174560546875 4987.5654296875 281.36322021484375 4902.2314453125 283.86395263671875 13929.2861328125 319.2655334472656 4413.6533203125 319.3672180175781 4531.486328125 319.4352722167969 5457.55615234375 319.5567321777344 4211.232421875 320.3778991699219 3408.283203125 341.2147216796875 6538.4150390625 341.3383483886719 27470.384765625 349.15277099609375 6358.7021484375 353.762939453125 5079.4345703125 353.83087158203125 6242.44921875 353.9299011230469 10162.3671875 367.66082763671875 4878.31298828125 437.6547546386719 4882.2529296875 464.4332275390625 12476.951171875 475.2351989746094 5778.3046875 481.58837890625 5001.193359375 481.7309265136719 6221.86376953125 573.1253051757812 4289.43505859375 573.3154907226562 11838.0244140625 611.0543212890625 4383.42529296875 626.0667724609375 7640.64892578125 668.7799072265625 18074.8828125 684.3265380859375 6298.25537109375 759.5548706054688 4051.216064453125 803.2673950195312 4672.33154296875 856.1297607421875 10298.0302734375 856.3106689453125 8405.2734375 856.4653930664062 13737.1650390625 877.2682495117188 4180.13671875 918.844482421875 4647.74755859375 939.9225463867188 4902.40576171875 945.0326538085938 4355.78125 1044.9752197265625 23435.876953125 1266.5916748046875 5353.796875 1326.020751953125 7673.3017578125 1329.6783447265625 4990.849609375 1376.6680908203125 5030.841796875 1415.510009765625 11853.2578125 1415.86279296875 14659.07421875 1517.2298583984375 4389.8134765625 1616.1456298828125 4890.5 1737.21142578125 5296.11083984375 1739.2940673828125 15048.4609375 1739.7313232421875 10133.5009765625 1740.1739501953125 5797.29541015625 1741.88720703125 5400.0390625 1805.52294921875 4646.08203125 1830.2156982421875 5103.27294921875 1857.7164306640625 19737.83203125 1867.52490234375 5009.50390625 1891.8623046875 4193.96630859375 1900.9293212890625 17126.6171875 1926.3486328125 9692.251953125 1926.9725341796875 7379.28173828125 1940.2987060546875 4491.70556640625 1954.7392578125 4329.01806640625 1969.1591796875 4197.15380859375 1983.408447265625 5037.42529296875 1999.3486328125 6937.46337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676831 PEPMASS=197.008026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676831 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676831 SCANS=269 51.36540603637695 3433.5888671875 54.086483001708984 7418.978515625 54.08956527709961 12073.6572265625 54.09192657470703 7095.8154296875 54.09466552734375 8991.31640625 54.10110855102539 27810.591796875 54.105587005615234 12281.1337890625 54.10837173461914 10032.634765625 54.11164855957031 26919.828125 54.11320114135742 33527.64453125 54.11529541015625 19834.6875 54.119380950927734 11402.4140625 54.12232971191406 22470.384765625 54.124637603759766 4568.2626953125 54.12735366821289 16165.9697265625 54.13068389892578 19086.609375 54.13465118408203 24539.720703125 54.138065338134766 13889.5400390625 54.14250183105469 12584.2666015625 54.14640808105469 16577.255859375 54.15216064453125 5416.1884765625 54.15411376953125 18211.498046875 54.1568717956543 8580.5048828125 54.16031265258789 10305.5068359375 54.165740966796875 17155.509765625 54.172080993652344 14912.3720703125 54.17618942260742 7959.27490234375 54.17776107788086 8623.43359375 54.18342208862305 11347.2607421875 54.187862396240234 6667.25634765625 54.189170837402344 5857.70166015625 54.19536209106445 9692.1015625 54.19895553588867 7387.02783203125 54.201839447021484 5677.00048828125 54.20742416381836 8908.4208984375 54.210697174072266 5888.2861328125 54.21845626831055 4843.201171875 54.222869873046875 5107.6044921875 54.22999954223633 5523.330078125 57.9551887512207 3644.3701171875 64.06529235839844 3743.01904296875 67.51622772216797 3673.8701171875 69.44697570800781 4688.3662109375 69.46797180175781 5515.794921875 69.48036193847656 3733.160888671875 69.48457336425781 14922.7958984375 69.49518585205078 5405.126953125 69.50215911865234 23958.330078125 69.51080322265625 8625.8671875 69.51498413085938 11214.97265625 69.5189437866211 7532.66259765625 69.52239227294922 12223.2919921875 69.52814483642578 8231.0732421875 69.53384399414062 14963.55078125 69.54161071777344 8623.3369140625 69.5448226928711 8373.8720703125 69.54936218261719 8332.43359375 69.55317687988281 6773.5 69.55757141113281 4828.1435546875 69.562255859375 11753.5439453125 69.571044921875 6726.619140625 69.57939147949219 8854.029296875 69.58711242675781 7840.14697265625 69.59693145751953 5512.5634765625 69.60311126708984 4935.38720703125 69.63127136230469 3915.7041015625 70.9646224975586 4168.0087890625 73.89147186279297 4333.33349609375 79.66207122802734 4028.225830078125 80.78117370605469 4087.278564453125 83.35801696777344 4278.69677734375 83.6415786743164 3773.11083984375 85.31966400146484 6073.4560546875 85.3333969116211 10859.6455078125 86.552978515625 3599.49267578125 87.00904846191406 25607.513671875 88.5999984741211 4951.7685546875 91.5174789428711 3940.411865234375 92.49989318847656 5633.83203125 92.5046615600586 7088.451171875 92.51113891601562 4192.482421875 92.52662658691406 16368.912109375 92.53380584716797 4984.9013671875 92.54551696777344 8554.7119140625 92.55248260498047 6240.85009765625 92.564453125 6714.04296875 92.57173919677734 6776.1298828125 92.5745620727539 6458.7646484375 92.58676147460938 8268.3623046875 92.59673309326172 5198.54052734375 92.61282348632812 6263.263671875 92.62078857421875 6890.51171875 92.62945556640625 5744.0283203125 92.63848114013672 3753.726806640625 92.64714813232422 6347.96533203125 92.6720199584961 5268.41650390625 92.6817398071289 5668.61328125 92.69818878173828 5741.28662109375 102.63162994384766 5088.85498046875 120.0452880859375 3586.260986328125 121.16061401367188 3490.021240234375 127.00165557861328 5933.79541015625 129.2277374267578 10720.7119140625 129.25399780273438 6894.5703125 129.26612854003906 9116.0810546875 129.2771759033203 5940.234375 129.29525756835938 5886.3759765625 129.30323791503906 4322.06396484375 129.319091796875 7454.9990234375 129.33534240722656 4549.98193359375 129.3768768310547 6525.5546875 129.46241760253906 4345.8291015625 131.1515655517578 5101.1484375 167.19847106933594 3906.7783203125 167.20823669433594 5051.0478515625 172.4324493408203 4446.96630859375 181.1532745361328 3892.808837890625 187.89486694335938 3622.8369140625 192.18687438964844 7763.77197265625 193.0231170654297 10064.7255859375 193.047607421875 6913.1875 193.07144165039062 6581.57861328125 193.097412109375 13216.4658203125 193.12799072265625 6576.63671875 193.1431427001953 6304.00830078125 193.15957641601562 3864.173583984375 193.19821166992188 7792.31591796875 193.21987915039062 7403.044921875 193.2728271484375 5657.17431640625 193.3469696044922 5243.5068359375 193.37538146972656 5104.8115234375 196.437744140625 4079.757080078125 200.18597412109375 9654.1455078125 206.428955078125 7113.2900390625 209.4042510986328 4329.92919921875 210.38319396972656 4329.9638671875 219.6425323486328 3885.863525390625 232.36268615722656 5947.052734375 261.260986328125 5782.1650390625 271.01495361328125 10189.9462890625 283.8620300292969 13355.474609375 287.80206298828125 5282.3935546875 291.001220703125 4431.52880859375 308.3521423339844 5213.69384765625 319.02264404296875 5324.259765625 319.0657043457031 4108.55859375 319.1947021484375 6520.4541015625 319.2451171875 5559.724609375 340.7689208984375 4833.80078125 341.2378845214844 11916.65234375 341.33404541015625 23728.4609375 353.9769287109375 12020.658203125 384.4934997558594 4578.83984375 410.5269775390625 4884.93212890625 464.3240661621094 4133.72509765625 464.46893310546875 13422.533203125 481.8013000488281 7999.90673828125 493.3793640136719 3712.260986328125 527.2098388671875 4321.2646484375 539.2315673828125 4437.38037109375 560.0549926757812 4637.40576171875 565.5181884765625 6149.87841796875 573.3807983398438 17694.068359375 574.0647583007812 3853.85107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676832 PEPMASS=87.008972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676832 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676832 SCANS=537 51.594505310058594 4637.458984375 52.96840286254883 4479.48779296875 54.2032585144043 6371.6376953125 54.206260681152344 6188.953125 54.212345123291016 11254.40625 54.214630126953125 11403.568359375 54.21791076660156 17083.908203125 54.220916748046875 9851.4892578125 54.22350311279297 17138.970703125 54.225791931152344 23200.369140625 54.23008346557617 21354.76953125 54.232666015625 16203.0390625 54.23683166503906 16573.41015625 54.242652893066406 11920.5283203125 54.246360778808594 26247.693359375 54.25032424926758 15196.2431640625 54.25309371948242 12785.208984375 54.2564697265625 8386.2431640625 54.26070785522461 24677.0546875 54.26832580566406 19081.796875 54.27159881591797 11121.458984375 54.27506637573242 10748.1904296875 54.27984619140625 14166.7412109375 54.283363342285156 16441.0 54.292720794677734 11084.0908203125 54.2948112487793 12897.6767578125 54.30012130737305 5908.83349609375 54.30460739135742 16649.537109375 54.31318283081055 10500.349609375 54.31596755981445 12327.44921875 54.32601547241211 8118.72412109375 54.327674865722656 10513.2607421875 54.336280822753906 6449.5390625 54.347843170166016 4122.2548828125 54.35128402709961 6435.25732421875 54.36332321166992 4108.53564453125 68.6639404296875 4269.533203125 69.63119506835938 3930.56005859375 69.63566589355469 7521.3349609375 69.63986206054688 5662.296875 69.64387512207031 12550.5048828125 69.64674377441406 9730.236328125 69.65237426757812 11052.138671875 69.65682220458984 5593.25146484375 69.6610107421875 12763.14453125 69.66326904296875 11917.3994140625 69.67135620117188 11991.712890625 69.685546875 8802.1005859375 69.69207763671875 14036.2177734375 69.69631958007812 7590.384765625 69.70037078857422 10049.169921875 69.70433807373047 9803.4326171875 69.71076202392578 10966.5068359375 69.71566009521484 7382.3154296875 69.72139739990234 6802.96533203125 69.72781372070312 12081.5458984375 69.7445297241211 6495.8564453125 69.75294494628906 6348.5771484375 69.76883697509766 5031.3505859375 69.7719497680664 3531.427734375 69.7791976928711 4581.81640625 69.78388214111328 5757.404296875 69.8035659790039 4817.31494140625 83.88727569580078 3709.707275390625 85.31686401367188 6476.931640625 85.3234634399414 11958.6494140625 87.28758239746094 3859.731201171875 88.57879638671875 3789.733642578125 89.24018096923828 4842.5751953125 91.1175537109375 4315.4287109375 92.7143325805664 6753.3046875 92.72045135498047 5956.57958984375 92.724609375 4596.20556640625 92.72882080078125 7036.1357421875 92.7357406616211 4172.00244140625 92.74114990234375 10803.3681640625 92.75389862060547 7446.3330078125 92.75990295410156 4090.7138671875 92.77437591552734 5115.95166015625 92.78050994873047 8860.9912109375 92.78379821777344 7813.71533203125 92.79456329345703 12047.3564453125 92.80213165283203 5357.08642578125 92.8092269897461 5016.83251953125 92.81200408935547 5409.0126953125 92.81925201416016 5088.16845703125 92.83528137207031 5599.3076171875 92.84349060058594 7942.59326171875 92.86959075927734 8015.79248046875 92.8954849243164 8316.03515625 92.9011001586914 4259.80419921875 92.92744445800781 4321.72412109375 94.04034423828125 4996.17724609375 95.93228912353516 3557.4833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676833 PEPMASS=175.026352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676833 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676833 SCANS=1033 54.32523727416992 5612.12109375 54.3277587890625 9413.2578125 54.331459045410156 10658.9912109375 54.33414840698242 15634.3369140625 54.336605072021484 15859.1572265625 54.339298248291016 15022.0703125 54.34228515625 15624.1181640625 54.345947265625 27678.767578125 54.34981155395508 12165.8583984375 54.35288619995117 16564.203125 54.35670852661133 16604.58984375 54.35846710205078 19920.5390625 54.360145568847656 18846.59375 54.362823486328125 23669.69921875 54.367496490478516 10573.615234375 54.37077331542969 19854.611328125 54.372657775878906 18544.509765625 54.37500762939453 17160.748046875 54.379817962646484 15795.1806640625 54.38558578491211 14311.201171875 54.391517639160156 14487.349609375 54.396812438964844 17809.9140625 54.40017318725586 7901.82275390625 54.402984619140625 5685.84130859375 54.4054069519043 9681.6884765625 54.408145904541016 10367.08984375 54.411949157714844 6519.93408203125 54.416988372802734 12220.3876953125 54.4184455871582 12743.5654296875 54.42125701904297 6034.375 54.4289436340332 10998.884765625 54.439979553222656 10334.373046875 54.45195770263672 5387.66845703125 54.45310592651367 5497.9521484375 69.78588104248047 7606.79638671875 69.78937530517578 5969.89892578125 69.79327392578125 9329.130859375 69.80001068115234 11904.4033203125 69.80255889892578 10982.2880859375 69.80646514892578 7242.8935546875 69.80989074707031 14094.0302734375 69.81749725341797 15563.056640625 69.8238754272461 11788.705078125 69.82997131347656 5744.28662109375 69.83525848388672 15033.9033203125 69.84359741210938 12737.044921875 69.85369110107422 4581.72607421875 69.85729217529297 13286.06640625 69.86148071289062 9137.32421875 69.86956024169922 6779.23876953125 69.87422180175781 11767.9345703125 69.88593292236328 7085.70556640625 69.8921127319336 8508.6435546875 69.89739227294922 4514.5458984375 69.9026870727539 6618.5185546875 69.90918731689453 5202.52197265625 69.91429901123047 4613.6455078125 69.91519927978516 4474.3203125 69.92694091796875 4786.21240234375 69.93217468261719 4228.0009765625 70.79283142089844 3607.707763671875 70.9656753540039 5448.091796875 79.11991119384766 3535.5126953125 85.32582092285156 3663.509765625 85.34651184082031 10834.630859375 88.95291137695312 4163.4521484375 92.9102783203125 5312.451171875 92.9169692993164 5333.076171875 92.9249038696289 7787.80517578125 92.9296646118164 5054.20849609375 92.93732452392578 10074.24609375 92.94058990478516 13061.5087890625 92.94886779785156 6652.1611328125 92.95235443115234 6750.32373046875 92.9624252319336 4806.923828125 92.96658325195312 7961.26220703125 92.97514343261719 8485.4560546875 92.98837280273438 9318.5400390625 92.99688720703125 6019.1435546875 93.01390838623047 9475.3974609375 93.02230072021484 5402.2451171875 93.03194427490234 7138.50439453125 93.06402587890625 5382.873046875 93.07328796386719 5060.66064453125 93.0879135131836 3742.03271484375 93.0996322631836 4374.16357421875 112.22772216796875 3208.71728515625 112.23233032226562 3439.54833984375 119.12847137451172 4165.29248046875 124.75604248046875 3884.339111328125 129.72421264648438 5072.68701171875 129.7903289794922 3894.671142578125 129.80047607421875 11525.3291015625 129.81942749023438 7242.62255859375 129.84226989746094 9495.3828125 129.8611602783203 4633.4873046875 129.87710571289062 8291.0703125 129.89268493652344 5394.71484375 129.90650939941406 7180.77734375 129.9186553955078 5538.22900390625 129.95179748535156 6994.85693359375 129.96038818359375 4132.4267578125 130.96669006347656 13790.3857421875 131.1936798095703 4241.1259765625 146.96160888671875 10478.9921875 170.70811462402344 4365.0712890625 192.248291015625 8368.744140625 193.6170196533203 3904.372314453125 193.87684631347656 9340.943359375 193.8917694091797 8829.0390625 193.9244384765625 7961.681640625 193.9434356689453 5573.33251953125 193.9569854736328 5417.81884765625 193.96853637695312 8770.970703125 194.0165557861328 8312.8291015625 194.0518341064453 10391.759765625 194.07212829589844 6026.439453125 194.09368896484375 4433.75927734375 194.10914611816406 5617.93115234375 194.1330108642578 8218.8994140625 194.15167236328125 5958.0869140625 194.189453125 5226.83056640625 199.3031768798828 5428.96875 200.14329528808594 8231.380859375 206.40187072753906 6223.4951171875 261.2281188964844 7186.8359375 271.0724182128906 4701.5 271.09820556640625 11157.572265625 283.8624572753906 17855.158203125 320.6245422363281 4342.81787109375 320.80584716796875 7738.34716796875 341.162353515625 4447.56494140625 341.1987609863281 9709.1943359375 341.2824401855469 8715.169921875 341.3381042480469 5346.9853515625 341.3861083984375 25676.080078125 350.7580261230469 4574.3017578125 354.08697509765625 11603.712890625 432.8426513671875 4357.07958984375 459.3727111816406 4554.703125 464.40899658203125 8803.0859375 481.9489440917969 8017.12841796875 527.9031372070312 4263.80859375 564.17333984375 4439.462890625 565.3414916992188 7298.8193359375 573.5652465820312 15087.9306640625 628.4841918945312 8725.7265625 628.7225952148438 4503.18701171875 668.7459716796875 18750.1640625 771.8861694335938 4689.7119140625 844.5285034179688 8179.33349609375 856.802978515625 21308.646484375 1044.9052734375 17401.236328125 1074.638427734375 3946.6103515625 1093.0382080078125 4546.21240234375 1343.4659423828125 4521.30712890625 1396.046875 9864.1337890625 1416.3446044921875 26106.396484375 1450.2384033203125 5168.1396484375 1743.482177734375 5360.82470703125 1745.613037109375 11807.8037109375 1745.9637451171875 12619.8291015625 1746.376953125 10358.833984375 1826.0230712890625 4926.62548828125 1857.6097412109375 20730.509765625 1894.2574462890625 6125.3837890625 1900.228515625 11535.57421875 1927.797607421875 19056.1875 1971.79052734375 5863.841796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676834 PEPMASS=87.008896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676834 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676834 SCANS=1157 54.482425689697266 6275.6357421875 54.487632751464844 15809.8427734375 54.490447998046875 18796.68359375 54.493404388427734 16838.361328125 54.499202728271484 23421.896484375 54.50187683105469 20429.060546875 54.50496292114258 12865.51953125 54.50896072387695 17178.1796875 54.5114631652832 18806.083984375 54.51579666137695 26248.02734375 54.52088928222656 23260.00390625 54.5230827331543 22999.033203125 54.525672912597656 12599.099609375 54.527976989746094 11475.8837890625 54.53084182739258 11753.0078125 54.536067962646484 12960.818359375 54.540504455566406 13413.037109375 54.54396438598633 8754.185546875 54.54896926879883 16330.443359375 54.55175018310547 14266.1962890625 54.55574035644531 7148.09228515625 54.55860900878906 7133.4404296875 54.56096267700195 10451.859375 54.56269073486328 12200.2607421875 54.570472717285156 6146.3583984375 54.57419967651367 13332.0302734375 54.58576965332031 13847.005859375 54.58935546875 7022.0078125 54.5921516418457 5167.65478515625 54.593894958496094 8134.9052734375 54.597686767578125 7553.22509765625 54.60915756225586 6948.6044921875 54.61321258544922 4547.31689453125 54.62080764770508 4811.1328125 64.61959838867188 3769.277099609375 65.65209197998047 4312.0419921875 67.77400970458984 4000.709716796875 69.97908782958984 4349.6953125 69.98309326171875 7733.650390625 69.98812103271484 7521.8583984375 69.9921875 5885.63623046875 69.99649047851562 8362.7275390625 70.00003051757812 16249.7744140625 70.00482940673828 12086.3349609375 70.01000213623047 10608.4853515625 70.01473999023438 11341.5341796875 70.02386474609375 12033.12109375 70.02799224853516 16630.0390625 70.03128051757812 10408.91796875 70.03498077392578 7520.59326171875 70.04246520996094 11854.52734375 70.05072021484375 4805.095703125 70.05815887451172 10418.4248046875 70.06185913085938 5610.30810546875 70.06487274169922 4442.744140625 70.07240295410156 8042.97119140625 70.07936096191406 5096.2099609375 70.08898162841797 10596.9384765625 70.10637664794922 6481.8681640625 76.25611114501953 3876.20556640625 85.32981872558594 4237.1015625 85.3381118774414 12037.041015625 93.16883087158203 4058.71533203125 93.17498016357422 5151.771484375 93.1875 6671.40771484375 93.19478607177734 9240.990234375 93.20194244384766 10804.263671875 93.21373748779297 7572.15673828125 93.22498321533203 11431.9423828125 93.23078918457031 11669.3017578125 93.24065399169922 5929.6611328125 93.25214385986328 8963.85546875 93.27840423583984 9632.578125 93.29871368408203 6116.9453125 93.30374145507812 6823.5908203125 93.31819152832031 4701.73779296875 93.34515380859375 3968.70654296875 93.35179901123047 5176.69189453125 95.22782897949219 4030.959716796875 107.56392669677734 3640.97802734375 109.21002197265625 4131.486328125 119.26278686523438 3901.51806640625 130.15121459960938 6092.4609375 130.16351318359375 8939.0673828125 130.17056274414062 8138.0244140625 130.1926727294922 7666.203125 130.20285034179688 6516.46826171875 130.22447204589844 4671.72900390625 130.24639892578125 12619.6962890625 130.29010009765625 5751.197265625 130.34866333007812 3648.647705078125 130.3553009033203 3655.3251953125 134.03733825683594 4019.374755859375 141.88284301757812 3869.275390625 147.14051818847656 4424.74609375 167.09649658203125 3895.866943359375 171.07408142089844 4360.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676835 PEPMASS=175.024796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676835 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676835 SCANS=733 51.59378433227539 4667.77734375 54.49024200439453 4507.2783203125 54.49286651611328 7354.5537109375 54.49827194213867 9261.390625 54.50108337402344 17507.60546875 54.504493713378906 20253.47265625 54.50774383544922 13082.4443359375 54.51013946533203 12332.7431640625 54.51247024536133 20232.1484375 54.514495849609375 18284.54296875 54.518272399902344 16546.78125 54.5198974609375 16402.091796875 54.52267074584961 12793.650390625 54.52662658691406 12201.728515625 54.53023147583008 27502.375 54.53477478027344 15494.208984375 54.53691482543945 29347.11328125 54.54262161254883 7038.55029296875 54.54486083984375 5995.88134765625 54.54729080200195 6967.81201171875 54.551334381103516 12737.673828125 54.55562210083008 6025.1630859375 54.55995178222656 16473.36328125 54.56397247314453 16362.830078125 54.568241119384766 4507.1904296875 54.5698356628418 6392.96337890625 54.57181930541992 10048.353515625 54.577022552490234 13016.4755859375 54.579872131347656 10470.5908203125 54.58385467529297 8473.494140625 54.58875274658203 12113.587890625 54.5915641784668 11275.205078125 54.5965576171875 5654.7744140625 54.600563049316406 9641.1875 54.6033821105957 8163.74609375 54.61227798461914 9168.5751953125 54.614837646484375 6189.783203125 54.62421417236328 5738.7236328125 58.03358459472656 4804.71533203125 67.76817321777344 4998.654296875 70.00118255615234 7215.70849609375 70.00624084472656 7668.8134765625 70.01347351074219 8082.45556640625 70.01778411865234 13616.4248046875 70.0197525024414 13889.341796875 70.02446746826172 12808.623046875 70.02941131591797 4305.17626953125 70.03478240966797 7281.68310546875 70.03949737548828 13159.6669921875 70.04208374023438 11935.4755859375 70.0456771850586 13095.7197265625 70.0489501953125 13500.6240234375 70.05547332763672 3984.923583984375 70.06048583984375 7720.39404296875 70.06536102294922 7515.18408203125 70.07238006591797 7907.55224609375 70.07586669921875 5169.75341796875 70.08000183105469 10726.447265625 70.0824966430664 7776.58935546875 70.09066772460938 12368.9208984375 70.10762023925781 9977.4658203125 70.1195297241211 5760.8779296875 70.12482452392578 6631.28955078125 70.1413803100586 6509.22021484375 70.81398010253906 3710.677001953125 79.0799560546875 4371.8779296875 85.3177261352539 5562.60107421875 85.33142852783203 9841.896484375 85.34574127197266 5354.60107421875 86.1080322265625 4023.7626953125 87.00904846191406 21287.751953125 88.56726837158203 4924.30224609375 93.19204711914062 5099.591796875 93.19859313964844 5924.27197265625 93.2109146118164 10471.67578125 93.21622467041016 8911.314453125 93.22348022460938 9473.3564453125 93.23733520507812 6738.74462890625 93.24124908447266 7752.82666015625 93.24871826171875 14214.8359375 93.25460052490234 8624.234375 93.265869140625 5063.27587890625 93.27643585205078 9467.8623046875 93.28450775146484 5231.01220703125 93.29560852050781 5683.642578125 93.30086517333984 5356.0791015625 93.30618286132812 5948.4501953125 93.31629180908203 4876.78759765625 93.32577514648438 5702.0693359375 93.34993743896484 5776.32373046875 93.37682342529297 4861.861328125 98.69605255126953 3800.373046875 102.18230438232422 3693.820068359375 103.17925262451172 3320.113037109375 130.1819610595703 5849.791015625 130.19459533691406 8177.345703125 130.20382690429688 3820.941162109375 130.2239990234375 7839.3544921875 130.23583984375 9207.6962890625 130.26901245117188 8498.2265625 130.27978515625 9974.4921875 130.3343505859375 5104.74462890625 130.34486389160156 6763.81982421875 130.9665985107422 7656.548828125 131.17880249023438 5636.18017578125 143.2897186279297 4514.5361328125 145.8666534423828 4487.83642578125 146.96127319335938 11852.6318359375 156.8491973876953 3914.713623046875 165.53408813476562 4649.45654296875 192.22607421875 9079.4189453125 194.46322631835938 7354.8974609375 194.4844207763672 8888.4619140625 194.50283813476562 4203.6015625 194.52044677734375 8827.5234375 194.55130004882812 5877.13818359375 194.5801544189453 5631.05615234375 194.59939575195312 8894.521484375 194.61904907226562 6314.97119140625 194.642333984375 11467.6318359375 194.68272399902344 5418.25341796875 194.69419860839844 5029.99267578125 194.7224884033203 9105.732421875 194.80393981933594 5140.15869140625 199.27362060546875 7952.708984375 200.09832763671875 9745.4423828125 206.37416076660156 7331.19775390625 227.8880615234375 3667.00390625 242.39292907714844 4099.0703125 256.4981994628906 4370.560546875 261.1940002441406 7849.884765625 271.0696105957031 11543.5712890625 278.9999694824219 3863.168212890625 280.77587890625 3892.7451171875 283.8619079589844 14459.8583984375 294.69512939453125 4833.2705078125 321.57879638671875 6435.32177734375 321.65234375 5867.69189453125 321.7803039550781 7369.73291015625 341.15240478515625 11302.3359375 341.2144775390625 7099.7451171875 341.32525634765625 27128.31640625 354.0497741699219 13658.2744140625 384.5200500488281 4997.5927734375 418.7554626464844 4140.62646484375 464.3471984863281 12192.845703125 481.9054260253906 9586.6435546875 573.5032958984375 17953.361328125 619.1567993164062 3896.57470703125 626.7188110351562 3880.662841796875 630.406005859375 8179.5439453125 668.0414428710938 4942.07177734375 668.656982421875 20979.36328125 701.5951538085938 4092.996826171875 703.0460205078125 3836.4619140625 757.853759765625 3548.44580078125 843.7053833007812 4190.99267578125 844.8098754882812 8998.4130859375 856.7167358398438 27117.38671875 1044.770751953125 18653.935546875 1084.2811279296875 5796.8525390625 1125.9617919921875 4071.921142578125 1242.9342041015625 3996.243896484375 1396.5087890625 8754.96484375 1416.1981201171875 27367.8828125 1734.865234375 4803.93408203125 1750.939208984375 9465.1767578125 1751.312255859375 14986.52734375 1751.8045654296875 7176.314453125 1753.3656005859375 5683.2158203125 1799.7535400390625 5426.09619140625 1857.3677978515625 22081.0546875 1899.8487548828125 3980.369140625 1900.8016357421875 8957.1875 1927.58984375 16952.37109375 1999.3228759765625 10159.1689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676836 PEPMASS=197.006561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676836 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676836 SCANS=160 53.534393310546875 4187.8671875 54.45502853393555 7326.12109375 54.45783233642578 11933.1787109375 54.46144485473633 5455.12451171875 54.46934127807617 26627.68359375 54.474185943603516 7354.17431640625 54.47685623168945 9217.982421875 54.47999954223633 23440.15625 54.481971740722656 29855.982421875 54.48438262939453 18233.171875 54.48831558227539 15270.8203125 54.490692138671875 15413.81640625 54.492679595947266 11565.7548828125 54.49556350708008 19632.88671875 54.4985237121582 15465.380859375 54.5030517578125 17824.83984375 54.507015228271484 6154.31982421875 54.51161575317383 12701.4013671875 54.51451873779297 16300.7724609375 54.51863098144531 6288.44970703125 54.52314376831055 17315.884765625 54.529632568359375 13550.001953125 54.5350341796875 15272.357421875 54.54126739501953 14766.791015625 54.5469856262207 12241.2236328125 54.550655364990234 4618.82763671875 54.55302429199219 13490.9521484375 54.558902740478516 8213.0830078125 54.56440353393555 10930.837890625 54.57076644897461 5884.75146484375 54.57649612426758 9646.78515625 54.582454681396484 5318.49609375 54.58786392211914 5263.271484375 65.5453109741211 4127.138671875 65.56099700927734 3938.83154296875 69.94102478027344 5737.36376953125 69.94466400146484 4399.82763671875 69.95796203613281 13528.3681640625 69.975830078125 24101.09375 69.98200225830078 4938.07763671875 69.98446655273438 5299.3388671875 69.98821258544922 11374.2001953125 69.99207305908203 9344.4931640625 69.99561309814453 11342.55078125 70.0028076171875 9488.4697265625 70.00605773925781 13003.9609375 70.01498413085938 5457.0419921875 70.01860046386719 7816.39892578125 70.0227279663086 9871.431640625 70.0280532836914 5982.3662109375 70.03646087646484 10407.5498046875 70.0448989868164 9733.572265625 70.05380249023438 7330.7392578125 70.05915832519531 5971.611328125 70.06175231933594 7840.9140625 70.070068359375 5562.13427734375 70.0788803100586 4401.220703125 70.13046264648438 4156.68505859375 70.91679382324219 3710.54833984375 84.2184066772461 4281.87158203125 85.32332611083984 5339.400390625 85.33051300048828 14502.576171875 86.96986389160156 12955.8251953125 87.00904083251953 423894.96875 93.12966918945312 4695.767578125 93.13556671142578 8572.068359375 93.14131927490234 4567.22216796875 93.15757751464844 14560.5556640625 93.16585540771484 7386.5107421875 93.17568969726562 9125.2333984375 93.18268585205078 8636.2333984375 93.19490051269531 8108.1728515625 93.20452880859375 6532.287109375 93.21483612060547 5516.369140625 93.23651123046875 5537.70458984375 93.24295806884766 5814.06201171875 93.25214385986328 8240.3681640625 93.27084350585938 5478.55908203125 93.27812957763672 4680.0361328125 93.29564666748047 4803.3232421875 93.69194030761719 4007.81103515625 95.17141723632812 3905.864990234375 96.99080657958984 13513.0458984375 97.37454223632812 3557.119140625 97.97237396240234 3876.82568359375 108.9910659790039 39943.390625 125.02223205566406 34909.53125 127.00162506103516 67290.0859375 130.10081481933594 7119.90185546875 130.110107421875 7676.85693359375 130.13192749023438 10734.0615234375 130.14483642578125 4466.36083984375 130.15904235839844 5870.24609375 130.1659393310547 5559.9951171875 130.1765899658203 6878.0341796875 130.19873046875 6352.03125 130.2170867919922 5844.5166015625 130.2432098388672 5621.4765625 131.1531524658203 3998.826416015625 144.27442932128906 3874.65869140625 164.1427459716797 4858.53125 167.1726837158203 5973.94091796875 185.55113220214844 4065.347412109375 194.2303924560547 3915.0078125 194.32447814941406 3225.63525390625 194.33953857421875 9761.162109375 194.36196899414062 7979.3955078125 194.38418579101562 7072.798828125 194.41629028320312 8669.2548828125 194.44528198242188 7094.3759765625 194.4605255126953 4174.10205078125 194.46885681152344 3879.26611328125 194.5051727294922 11659.72265625 194.5872802734375 8266.0849609375 194.61062622070312 5292.83740234375 194.6693878173828 4493.21337890625 199.27867126464844 6232.8857421875 200.10940551757812 7913.091796875 206.38619995117188 7195.7529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676837 PEPMASS=87.008949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676837 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676837 SCANS=578 54.638668060302734 4142.0712890625 54.641048431396484 8188.5341796875 54.64406204223633 9103.533203125 54.652381896972656 25122.953125 54.655879974365234 22577.81640625 54.658687591552734 11783.654296875 54.6612434387207 13856.81640625 54.663734436035156 24565.279296875 54.667335510253906 22229.759765625 54.67136001586914 18053.240234375 54.67574691772461 18592.068359375 54.67925262451172 20770.220703125 54.684268951416016 12109.5458984375 54.68684387207031 14158.5126953125 54.68910598754883 8421.5146484375 54.69168472290039 12979.0546875 54.69483947753906 20030.748046875 54.69868850708008 10595.8369140625 54.70258712768555 9205.2939453125 54.70724105834961 14337.484375 54.71063232421875 10089.033203125 54.71320724487305 9414.5751953125 54.71602249145508 7741.51953125 54.719444274902344 7445.71484375 54.724544525146484 14857.8515625 54.72773742675781 10327.7421875 54.736080169677734 12903.08203125 54.73938751220703 11254.646484375 54.743831634521484 5610.66748046875 54.748050689697266 9952.978515625 54.75138854980469 5859.32861328125 54.75564193725586 5110.0478515625 54.759788513183594 5155.6103515625 54.76307678222656 5768.8271484375 54.771121978759766 6026.10888671875 58.95127868652344 3504.535400390625 61.4677734375 4062.417724609375 64.79917907714844 3248.0048828125 70.19232940673828 11917.6826171875 70.1974105834961 15907.5673828125 70.20077514648438 4988.8359375 70.20486450195312 6867.46044921875 70.20867919921875 13438.8203125 70.21414947509766 17261.333984375 70.22225189208984 14527.06640625 70.22769927978516 8402.0341796875 70.23150634765625 8127.31640625 70.242431640625 9389.966796875 70.2493667602539 10844.1611328125 70.25483703613281 9738.3974609375 70.2598648071289 7601.1435546875 70.26415252685547 6064.98046875 70.27268981933594 7093.90185546875 70.28058624267578 12128.1064453125 70.29740142822266 10111.62890625 70.3019790649414 6792.76953125 70.31446075439453 5790.67041015625 70.3204345703125 3738.561767578125 70.3313980102539 6301.9736328125 70.33436584472656 4406.31103515625 70.96524810791016 5762.39990234375 78.53634643554688 3852.072265625 79.95742797851562 4671.01953125 85.2258529663086 4837.65966796875 85.28324127197266 5970.14404296875 85.2888412475586 7453.619140625 85.2929458618164 5664.21875 89.10047149658203 3715.2568359375 92.92796325683594 4195.890625 93.44296264648438 4603.94873046875 93.44796752929688 5125.05517578125 93.45437622070312 6427.45751953125 93.46647644042969 6236.255859375 93.4745101928711 11466.2685546875 93.48036193847656 10412.328125 93.48809051513672 9729.955078125 93.49640655517578 6712.517578125 93.5179443359375 8279.75 93.52952575683594 8837.9228515625 93.54048156738281 5713.6015625 93.55088806152344 4699.97216796875 93.55711364746094 6043.509765625 93.56458282470703 4720.55810546875 93.57749938964844 8416.84375 93.5906982421875 5804.1669921875 93.6032943725586 6568.4638671875 93.62936401367188 4297.44384765625 96.93439483642578 3600.0693359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676838 PEPMASS=175.025162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676838 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676838 SCANS=172 54.874000549316406 4359.29296875 54.87712478637695 7420.396484375 54.87992477416992 6587.9560546875 54.88233947753906 8212.7890625 54.886474609375 15372.44921875 54.88899612426758 13756.2080078125 54.890995025634766 17855.322265625 54.894287109375 16182.8427734375 54.8982048034668 27932.72265625 54.90042495727539 17527.826171875 54.90241241455078 21998.533203125 54.905311584472656 13073.798828125 54.90803146362305 9863.09375 54.90959167480469 11581.40625 54.91297149658203 24508.48828125 54.915687561035156 14093.208984375 54.91860580444336 15948.4140625 54.923397064208984 10609.2197265625 54.92599105834961 14776.0390625 54.928592681884766 8325.0693359375 54.93189239501953 7966.24267578125 54.934059143066406 8611.3056640625 54.93779754638672 18010.42578125 54.94245529174805 6119.962890625 54.9466438293457 12157.69140625 54.9487419128418 9872.7373046875 54.95102310180664 10384.7265625 54.95465850830078 7194.14697265625 54.958675384521484 18889.92578125 54.963218688964844 5882.6953125 54.9666748046875 8426.8154296875 54.970638275146484 16048.6201171875 54.97890853881836 9948.521484375 54.982486724853516 8637.5048828125 54.99031066894531 4423.75634765625 54.994388580322266 7473.65283203125 65.75358581542969 3463.266845703125 65.85948181152344 3634.495849609375 69.03498077392578 82455.078125 70.29743194580078 4242.0888671875 70.49212646484375 7608.7509765625 70.49732208251953 10715.9951171875 70.4997329711914 9400.1728515625 70.50936889648438 14478.294921875 70.51573944091797 17405.158203125 70.5202865600586 9064.734375 70.52393341064453 8275.814453125 70.52674102783203 10606.6328125 70.53160095214844 15386.2548828125 70.5361099243164 8401.787109375 70.5406723022461 4850.18017578125 70.55022430419922 13389.3828125 70.5667724609375 13830.5546875 70.57542419433594 4670.61279296875 70.57754516601562 5041.98876953125 70.58135986328125 9371.2802734375 70.58753967285156 6150.4072265625 70.59220886230469 6477.7763671875 70.5992202758789 6404.302734375 70.6095962524414 6660.96630859375 70.61551666259766 7089.06298828125 70.62740325927734 4588.09619140625 70.65025329589844 4906.021484375 70.69352722167969 4969.40869140625 85.02982330322266 13203.8662109375 85.28153991699219 6036.44677734375 85.28626251220703 12026.1513671875 85.29238891601562 6291.8125 86.97103881835938 7427.56494140625 86.972900390625 4275.93017578125 86.98078155517578 9269.73046875 86.98290252685547 6742.04833984375 86.98574829101562 11763.7119140625 86.98773956298828 7924.65966796875 86.99065399169922 14062.7470703125 86.99259185791016 9562.7431640625 86.99553680419922 19061.447265625 86.99771118164062 14363.4873046875 87.00041198730469 17428.375 87.00912475585938 2623004.75 87.01726531982422 9086.4521484375 87.0200424194336 17397.984375 87.02210998535156 12134.3037109375 87.02497863769531 17579.84375 87.02693939208984 9766.4228515625 87.03224182128906 10837.2421875 87.03466796875 8837.021484375 87.03693389892578 6382.8681640625 88.98815155029297 5749.3984375 93.84861755371094 4682.177734375 93.8540267944336 6419.45703125 93.86701965332031 10221.8486328125 93.87712860107422 12783.68359375 93.88362884521484 7513.857421875 93.89288330078125 8709.603515625 93.90206146240234 8262.29296875 93.90835571289062 5212.52197265625 93.91532897949219 6638.884765625 93.92919921875 7880.6044921875 93.94755554199219 5430.93115234375 93.95585632324219 7099.97412109375 93.95915985107422 7592.5625 93.97743225097656 3904.016845703125 93.99395751953125 4423.07177734375 94.03243255615234 3751.33349609375 111.00890350341797 18545.66796875 112.01687622070312 58813.59765625 113.0248031616211 275237.5625 117.21866607666016 3953.4033203125 126.51123046875 4250.31298828125 126.98995208740234 3774.302001953125 130.7333221435547 4220.1279296875 131.11317443847656 8759.40625 131.13328552246094 6473.40283203125 131.13900756835938 4926.60986328125 131.15069580078125 9916.578125 131.1959991455078 6031.37109375 131.20556640625 5721.94482421875 131.22576904296875 5460.87451171875 131.24716186523438 4876.2021484375 131.2898406982422 5242.00830078125 146.36497497558594 4234.82763671875 147.03024291992188 120800.9453125 154.8602294921875 4334.39208984375 157.01463317871094 1090612.0 157.05398559570312 3840.885986328125 157.0596923828125 5363.642578125 163.22174072265625 4455.58984375 165.78530883789062 3802.812744140625 167.07888793945312 4573.595703125 167.12464904785156 4363.6259765625 168.28863525390625 4171.369140625 173.6739044189453 3998.352294921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676839 PEPMASS=197.007141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676839 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676839 SCANS=168 54.88311004638672 12326.7880859375 54.88509750366211 6129.00244140625 54.892791748046875 18004.25390625 54.89492416381836 31744.001953125 54.90028381347656 16627.6953125 54.9067268371582 32681.55859375 54.90980529785156 5338.29833984375 54.91208267211914 19431.06640625 54.916011810302734 25620.59765625 54.921016693115234 11875.3173828125 54.923973083496094 13012.419921875 54.9262809753418 5173.8896484375 54.93608093261719 20514.330078125 54.94217300415039 6686.833984375 54.94459533691406 6002.66259765625 54.947757720947266 14052.763671875 54.951080322265625 16335.6142578125 54.9542236328125 6236.34521484375 54.95826721191406 5977.3671875 54.963253021240234 16321.66796875 54.966224670410156 8070.0869140625 54.969825744628906 10278.4130859375 54.975074768066406 16057.6318359375 54.977806091308594 3796.560791015625 54.981754302978516 6973.84619140625 54.98688888549805 13267.8427734375 54.9935188293457 7449.15966796875 54.99884033203125 9190.255859375 55.00547409057617 5349.37109375 55.01066589355469 6622.046875 55.01970291137695 5306.423828125 61.26519012451172 3599.26025390625 65.26667022705078 4825.87548828125 69.44206237792969 3866.976806640625 70.49928283691406 4972.61474609375 70.50398254394531 15104.806640625 70.51342010498047 6456.76806640625 70.52131652832031 18399.091796875 70.52896881103516 9445.72265625 70.53485107421875 18081.638671875 70.54205322265625 5843.44189453125 70.5505142211914 5036.7392578125 70.55326843261719 6217.10400390625 70.55842590332031 11420.08203125 70.56330108642578 11467.5126953125 70.56903076171875 10630.044921875 70.57215118408203 8355.544921875 70.5759506225586 4977.0859375 70.5869140625 5696.3623046875 70.58966064453125 10119.953125 70.60713195800781 8414.939453125 70.61279296875 4916.51416015625 70.62490844726562 5440.517578125 84.23362731933594 3673.599853515625 85.28541564941406 12974.62109375 87.00907897949219 73935.8828125 90.6382064819336 4064.26904296875 93.703369140625 4091.792724609375 93.856689453125 5373.57958984375 93.86065673828125 5734.74462890625 93.88310241699219 5030.2890625 93.8877182006836 14128.4501953125 93.89871978759766 10410.2333984375 93.9043197631836 7908.9970703125 93.92585754394531 6912.69384765625 93.93225860595703 6590.15576171875 93.94051361083984 9609.4775390625 93.94991302490234 4424.50634765625 93.96160888671875 8086.78564453125 93.98821258544922 8508.75390625 94.01490020751953 8103.2646484375 94.04096984863281 4077.3271484375 99.0098648071289 3720.27294921875 102.8864974975586 3775.780029296875 118.79668426513672 4144.73388671875 127.0020980834961 8418.474609375 127.43782043457031 3712.129150390625 129.029052734375 3889.258056640625 131.1216583251953 9317.4326171875 131.1312255859375 7895.3974609375 131.14108276367188 6383.75 131.18544006347656 8385.009765625 131.2102508544922 6011.5634765625 131.21823120117188 3712.2607421875 131.24365234375 8778.548828125 131.28738403320312 6125.43017578125 131.33494567871094 5844.5341796875 167.08197021484375 5942.66796875 173.69464111328125 5289.32275390625 192.45982360839844 6871.96435546875 195.86727905273438 13725.0703125 195.8971405029297 5289.6181640625 195.94827270507812 11493.8388671875 195.96688842773438 6771.080078125 196.00927734375 10137.97265625 196.02700805664062 4330.375 196.037841796875 5696.619140625 196.05551147460938 6253.96533203125 196.09071350097656 5427.75634765625 196.1375732421875 7687.443359375 196.15367126464844 4303.21142578125 200.048583984375 11172.9482421875 206.2751922607422 6297.1064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676840 PEPMASS=87.009155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676840 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676840 SCANS=89 55.1130485534668 5177.4892578125 55.11983871459961 4759.48974609375 55.125831604003906 13783.5498046875 55.129730224609375 14501.5556640625 55.1317138671875 15148.44140625 55.13710021972656 27791.34375 55.14170455932617 17966.228515625 55.144203186035156 18622.169921875 55.14887619018555 18349.341796875 55.15294647216797 14478.4501953125 55.159305572509766 8731.3916015625 55.162635803222656 22331.3828125 55.16881561279297 18946.88671875 55.17293930053711 11725.3115234375 55.17417526245117 12471.5859375 55.17833709716797 12499.583984375 55.182273864746094 8669.4716796875 55.18429183959961 13035.9697265625 55.18708801269531 17342.18359375 55.19377517700195 11196.1572265625 55.196685791015625 12191.78125 55.19966125488281 9521.5947265625 55.20478820800781 10150.181640625 55.20956802368164 12812.6865234375 55.215599060058594 7782.6201171875 55.22163772583008 15994.21875 55.23092269897461 5292.23193359375 55.233612060546875 10740.97265625 55.245689392089844 9746.271484375 55.257301330566406 7667.9443359375 56.609283447265625 3849.549072265625 60.029293060302734 3838.077880859375 65.45797729492188 3660.512939453125 70.79924011230469 4471.884765625 70.80110168457031 4319.46337890625 70.80730438232422 9927.0869140625 70.81736755371094 13711.125 70.82441711425781 15825.1904296875 70.82850646972656 12489.9052734375 70.83462524414062 12833.0400390625 70.83879852294922 6801.1767578125 70.84808349609375 7253.384765625 70.85903930664062 14359.712890625 70.86542510986328 6687.52685546875 70.86929321289062 5548.28857421875 70.8729248046875 7971.3984375 70.87921142578125 13524.6884765625 70.88906860351562 10615.392578125 70.89684295654297 9549.20703125 70.90621185302734 8041.92431640625 70.9104232788086 4958.31640625 70.9164047241211 5819.107421875 70.92279052734375 5391.99609375 70.93385314941406 7672.06884765625 70.93871307373047 5394.849609375 70.95195770263672 4646.39599609375 70.96560668945312 5160.8759765625 70.99004364013672 4354.27197265625 80.04550170898438 4166.595703125 83.06470489501953 3739.29150390625 83.35006713867188 4098.41748046875 84.14176940917969 4564.80419921875 85.28646850585938 13014.78515625 85.30087280273438 4897.5830078125 86.58987426757812 3932.67919921875 88.54460144042969 4292.09716796875 94.27674102783203 4651.67822265625 94.28417205810547 8485.447265625 94.28914642333984 11648.0146484375 94.29607391357422 7661.11767578125 94.30205535888672 6368.216796875 94.30474090576172 7462.15185546875 94.33645629882812 8546.173828125 94.35414123535156 6127.8115234375 94.3594970703125 6418.30322265625 94.3682632446289 7516.51904296875 94.3781509399414 4202.6015625 94.38550567626953 8575.66796875 94.39633178710938 3999.687255859375 94.40442657470703 6168.8515625 94.41100311279297 6032.25732421875 94.41578674316406 4856.0966796875 94.50540161132812 3842.274658203125 102.77255249023438 4348.47509765625 111.61087036132812 3496.242431640625 118.9542465209961 3935.218994140625 131.33273315429688 4596.08056640625 131.68783569335938 7000.33935546875 131.69741821289062 7375.07373046875 131.7049102783203 5538.55908203125 131.73365783691406 6362.5703125 131.7495880126953 6512.6455078125 131.76051330566406 5778.65380859375 131.78640747070312 9466.427734375 131.7982940673828 5456.99267578125 131.82188415527344 4860.169921875 131.84458923339844 7277.279296875 131.86572265625 8054.54541015625 150.01638793945312 4293.9267578125 154.92311096191406 3773.349853515625 167.07479858398438 5406.86669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676841 PEPMASS=175.025192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676841 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676841 SCANS=171 54.871299743652344 5222.625 54.87965774536133 8592.734375 54.88298034667969 14224.529296875 54.886314392089844 8114.47607421875 54.8922233581543 18391.794921875 54.8941650390625 21329.341796875 54.89632797241211 22795.9609375 54.89982604980469 19327.990234375 54.904563903808594 20392.7578125 54.90964126586914 16849.7265625 54.91246032714844 17895.9453125 54.91596603393555 14374.7060546875 54.9206428527832 31519.033203125 54.92375946044922 8643.6474609375 54.925682067871094 10386.673828125 54.92869567871094 14707.771484375 54.93366622924805 20995.908203125 54.936126708984375 8089.44287109375 54.938926696777344 10200.3505859375 54.946712493896484 9595.3544921875 54.949920654296875 14556.197265625 54.95673370361328 11097.9150390625 54.96127700805664 14577.482421875 54.968746185302734 10758.09765625 54.97283172607422 16061.9541015625 54.98068618774414 9052.4287109375 54.98442077636719 12177.900390625 54.996273040771484 10368.2431640625 55.01945877075195 5126.94189453125 55.03093719482422 4369.0908203125 57.911155700683594 4056.828369140625 62.035377502441406 4057.374267578125 63.07798767089844 3788.47607421875 64.1966781616211 3457.281982421875 64.99149322509766 3734.620849609375 67.35943603515625 3285.751953125 69.03500366210938 107818.4296875 70.48733520507812 6022.60009765625 70.49260711669922 4464.65234375 70.50019073486328 7562.06982421875 70.5043716430664 12479.35546875 70.5079345703125 10954.607421875 70.5123062133789 12078.03125 70.51820373535156 6283.744140625 70.52230834960938 9755.857421875 70.5302505493164 14815.240234375 70.5355224609375 7949.3642578125 70.54248046875 21441.583984375 70.55229949951172 8700.591796875 70.5609359741211 7259.50732421875 70.57246398925781 6256.8203125 70.58372497558594 8647.0390625 70.59487915039062 12133.9140625 70.60088348388672 8918.3154296875 70.60784912109375 6363.44482421875 70.61190795898438 5888.431640625 70.61717987060547 5863.8486328125 76.33296203613281 3535.542236328125 84.87641143798828 3635.559814453125 85.02986145019531 17207.7734375 85.28189849853516 13950.951171875 86.96859741210938 8855.5712890625 86.97035217285156 4798.72021484375 86.97830963134766 9147.1025390625 86.98063659667969 8326.4443359375 86.98565673828125 12018.53515625 86.98796844482422 11243.3291015625 86.99050903320312 14084.486328125 86.99308776855469 18035.490234375 86.99524688720703 14213.9892578125 86.99781799316406 16597.9609375 87.00023651123047 15743.970703125 87.0091552734375 3028801.75 87.01758575439453 16031.3642578125 87.01991271972656 20172.5546875 87.02243041992188 20133.7421875 87.02459716796875 13285.36328125 87.02729034423828 13587.6845703125 87.02967834472656 12238.62890625 87.03225708007812 12602.5263671875 87.03443145751953 8644.5703125 87.03729248046875 12881.791015625 88.5425796508789 4516.4140625 88.90864562988281 3940.427978515625 88.98857116699219 6259.56884765625 93.85919189453125 4522.83544921875 93.86558532714844 10534.6767578125 93.87139892578125 10664.14453125 93.89727020263672 10630.958984375 93.9092025756836 9027.783203125 93.91869354248047 12903.1181640625 93.93142700195312 5623.58349609375 93.934326171875 5053.8017578125 93.95709228515625 6276.48486328125 93.962646484375 7877.44921875 93.97209930419922 4435.2470703125 93.97914123535156 4887.341796875 93.98933410644531 7741.93408203125 93.99726867675781 6817.080078125 94.02397155761719 4588.92138671875 94.04328155517578 5610.84912109375 98.4825210571289 3790.37060546875 107.4168930053711 3751.85986328125 111.00914764404297 17521.32421875 112.01702880859375 69118.4921875 112.19074249267578 4090.468017578125 113.02484130859375 303148.8125 116.10344696044922 4099.92626953125 131.09893798828125 6718.025390625 131.1080322265625 4033.06103515625 131.1395263671875 9570.6650390625 131.14979553222656 4594.11181640625 131.17271423339844 7794.51416015625 131.19923400878906 8956.3408203125 131.2064666748047 7984.31591796875 132.179443359375 4725.02197265625 132.7518310546875 3773.092041015625 147.03028869628906 158868.640625 156.98397827148438 5406.6201171875 156.988525390625 6708.783203125 157.01470947265625 1248241.0 157.04278564453125 5676.2109375 157.04798889160156 6845.69970703125 157.3817901611328 4244.5439453125 167.0698699951172 6252.0048828125 169.4322967529297 3679.994384765625 173.51422119140625 5176.07470703125 180.04888916015625 4172.29150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676842 PEPMASS=197.007339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676842 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676842 SCANS=162 53.55057907104492 3936.3759765625 54.89408493041992 9787.6025390625 54.89731979370117 8394.365234375 54.902923583984375 12525.32421875 54.90650177001953 16895.583984375 54.909236907958984 20458.515625 54.91194534301758 13713.083984375 54.9145622253418 20363.712890625 54.91940689086914 18834.705078125 54.923606872558594 22571.388671875 54.92637252807617 20047.93359375 54.92973709106445 13969.5849609375 54.93281936645508 32684.8828125 54.93556594848633 19006.189453125 54.93792724609375 6882.4619140625 54.93995666503906 7131.009765625 54.94499206542969 6825.32470703125 54.94834899902344 8952.7490234375 54.95155715942383 11153.3583984375 54.95663070678711 20560.81640625 54.96017837524414 8466.5732421875 54.96564483642578 13913.1328125 54.96825408935547 17786.021484375 54.97142028808594 4746.28271484375 54.97502517700195 6989.451171875 54.97760772705078 17200.78515625 54.98015213012695 9066.7802734375 54.983646392822266 5107.16748046875 54.986915588378906 7304.62548828125 54.98941421508789 17723.220703125 54.9958610534668 4691.1845703125 54.99866485595703 8153.1396484375 55.001312255859375 12794.9599609375 55.012962341308594 9787.779296875 55.02251434326172 6287.46728515625 55.025028228759766 7703.60107421875 58.16090774536133 4398.10693359375 60.373748779296875 4155.90869140625 62.116878509521484 3823.983642578125 65.08902740478516 3639.704345703125 65.63300323486328 4877.310546875 68.24302673339844 4467.95458984375 69.60538482666016 3505.97021484375 70.51748657226562 9798.9873046875 70.52230072021484 11219.6630859375 70.52627563476562 11023.412109375 70.5299301147461 6268.14990234375 70.53437042236328 11564.314453125 70.53656768798828 11586.7294921875 70.54346466064453 17625.177734375 70.54727172851562 6967.7939453125 70.54997253417969 4656.46728515625 70.55670166015625 19090.880859375 70.5608139038086 5699.509765625 70.56666564941406 6069.185546875 70.57486724853516 8933.1865234375 70.57968139648438 4370.234375 70.59114837646484 15965.349609375 70.60479736328125 5871.77587890625 70.60844421386719 9325.0546875 70.62214660644531 8376.16015625 70.63169860839844 6587.55712890625 70.63894653320312 6443.95703125 70.65299987792969 5165.90673828125 80.09736633300781 3534.593505859375 85.28591918945312 15446.541015625 86.56488037109375 3969.687255859375 87.00912475585938 81250.8515625 87.27581787109375 4711.16455078125 90.5768051147461 3784.286376953125 93.87100982666016 3899.779052734375 93.88798522949219 7964.66845703125 93.89974975585938 6487.1376953125 93.90734100341797 6110.19140625 93.91400909423828 17366.169921875 93.9256820678711 8488.31640625 93.93390655517578 11235.99609375 93.9386215209961 4418.41162109375 93.94960021972656 5623.4853515625 93.96168518066406 8728.939453125 93.98726654052734 11328.7763671875 94.01373291015625 6246.15087890625 94.0202407836914 6159.6796875 101.23241424560547 4542.48876953125 108.99127960205078 7181.908203125 121.46438598632812 3637.33837890625 125.02220916748047 8695.9931640625 127.00128173828125 12716.4150390625 131.13368225097656 4244.8583984375 131.14662170410156 4046.360595703125 131.15890502929688 9702.431640625 131.177978515625 6562.921875 131.19229125976562 3671.35009765625 131.19850158691406 5822.5283203125 131.20872497558594 5129.427734375 131.21607971191406 3379.323486328125 131.2267303466797 4444.5654296875 131.2364959716797 6682.49755859375 131.246826171875 5464.98486328125 131.29299926757812 6315.94970703125 131.32327270507812 3689.589599609375 131.33047485351562 4553.18310546875 136.00579833984375 4407.68896484375 152.8598175048828 3529.215576171875 173.49879455566406 6631.798828125 175.09483337402344 4076.673828125 179.40536499023438 4121.63525390625 191.08848571777344 8437.2734375 191.10140991210938 7850.42236328125 191.11648559570312 9090.0830078125 191.13209533691406 5697.17822265625 191.1431427001953 3991.345703125 192.24343872070312 7455.251953125 195.88018798828125 4195.73779296875 195.9084930419922 9942.435546875 195.92666625976562 11750.3388671875 195.95968627929688 6139.57275390625 195.9794921875 5492.7412109375 196.00732421875 11058.0810546875 196.03150939941406 4969.88037109375 196.06597900390625 11265.1533203125 196.0858154296875 3471.60693359375 196.1413116455078 8314.3056640625 196.22421264648438 5163.10546875 199.21910095214844 6435.33740234375 200.0433807373047 9551.7197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676843 PEPMASS=87.00898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676843 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676843 SCANS=749 54.676204681396484 8479.44140625 54.67856216430664 8639.27734375 54.68180465698242 9912.2666015625 54.684181213378906 13863.876953125 54.68636703491211 11988.5498046875 54.6884880065918 10772.8837890625 54.690433502197266 22647.095703125 54.693241119384766 17918.873046875 54.6957893371582 9492.5537109375 54.69767761230469 17314.044921875 54.70240783691406 14467.7158203125 54.70690155029297 14978.181640625 54.7105712890625 12622.28125 54.71513748168945 19537.880859375 54.71962356567383 17523.642578125 54.723663330078125 11697.5400390625 54.72573471069336 9499.5166015625 54.7300910949707 22038.95703125 54.732425689697266 8865.82421875 54.735450744628906 15475.255859375 54.73849105834961 19568.62109375 54.741817474365234 9103.03125 54.746681213378906 7694.2744140625 54.75062942504883 12537.8662109375 54.755611419677734 7405.2626953125 54.759822845458984 12172.0595703125 54.76325225830078 10131.9462890625 54.767154693603516 9543.1552734375 54.77177429199219 14450.615234375 54.77809143066406 9442.9794921875 54.78352355957031 15757.033203125 54.786991119384766 8358.4580078125 54.790348052978516 6883.67138671875 54.79542541503906 9381.3828125 54.799102783203125 4266.74658203125 54.80351257324219 5825.86328125 54.807273864746094 7971.8447265625 54.8121337890625 4947.8935546875 54.8193244934082 4392.728515625 57.81056594848633 4575.3408203125 64.26536560058594 3822.528076171875 70.23492431640625 7044.96923828125 70.24050903320312 7211.330078125 70.24407958984375 9641.6796875 70.24807739257812 7363.234375 70.25172424316406 12803.826171875 70.25470733642578 9510.2001953125 70.26178741455078 12944.427734375 70.26870727539062 9007.9326171875 70.27729797363281 10268.701171875 70.28367614746094 11689.5146484375 70.28843688964844 5986.31787109375 70.29576110839844 12830.3720703125 70.3028335571289 9499.4814453125 70.31012725830078 7666.3095703125 70.31242370605469 7206.42724609375 70.32349395751953 5414.9091796875 70.32755279541016 6491.3505859375 70.33219146728516 7618.55859375 70.3408203125 10283.2197265625 70.34955596923828 6742.087890625 70.35820007324219 7579.7275390625 70.37565612792969 5286.1796875 70.40901947021484 4150.33544921875 74.40190887451172 4290.86669921875 85.28047943115234 7462.2197265625 85.28764343261719 8607.5078125 85.3000259399414 5425.12890625 87.73103332519531 3866.881591796875 93.48847198486328 4140.63330078125 93.4900894165039 3886.0751953125 93.50983428955078 8531.4873046875 93.51492309570312 7464.0595703125 93.52597045898438 7288.96484375 93.53499603271484 10740.3046875 93.53999328613281 13707.43359375 93.56034088134766 6095.32080078125 93.57203674316406 6448.24462890625 93.58753204345703 9978.28125 93.59589385986328 8176.52978515625 93.61714935302734 5446.35498046875 93.62849426269531 4036.692626953125 93.63763427734375 5297.40576171875 93.64490509033203 6587.6513671875 93.6520767211914 5570.41650390625 93.6630859375 4404.90087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676844 PEPMASS=175.02507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676844 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676844 SCANS=174 54.8345832824707 4130.01416015625 54.848575592041016 7161.3974609375 54.85316848754883 9083.6494140625 54.85652160644531 16365.0888671875 54.860313415527344 17401.44921875 54.86488342285156 15399.037109375 54.86832046508789 28755.37109375 54.871707916259766 10839.400390625 54.87513732910156 13643.0283203125 54.87930679321289 21066.32421875 54.88376998901367 28117.830078125 54.88752746582031 11562.5888671875 54.890560150146484 13357.7275390625 54.89241027832031 6972.69921875 54.894805908203125 11982.75390625 54.897552490234375 11268.416015625 54.900447845458984 20025.392578125 54.90294647216797 11025.3837890625 54.906822204589844 16971.96484375 54.911476135253906 9716.302734375 54.918914794921875 9999.6826171875 54.92068862915039 12783.2646484375 54.92403030395508 10754.3837890625 54.93033981323242 6629.9833984375 54.9326286315918 13679.841796875 54.9360237121582 14757.552734375 54.944454193115234 11869.2294921875 54.94784927368164 12323.67578125 54.95644760131836 8311.6435546875 54.95976257324219 9133.818359375 54.96826171875 7557.38623046875 64.4289779663086 3929.522705078125 65.36038208007812 4866.08056640625 69.03499603271484 56055.43359375 70.4428482055664 3866.669189453125 70.44573211669922 4982.4130859375 70.45343017578125 6087.234375 70.4594497680664 4989.279296875 70.4634017944336 6582.80859375 70.47098541259766 15635.412109375 70.47454071044922 8848.9892578125 70.47938537597656 10301.9521484375 70.4886474609375 15582.8125 70.49454498291016 13490.5498046875 70.50303649902344 6520.96923828125 70.50926208496094 15184.1533203125 70.51692199707031 7966.96875 70.52156829833984 6106.77001953125 70.52665710449219 6687.26513671875 70.53014373779297 9196.205078125 70.54070281982422 4940.9677734375 70.54788970947266 11263.9306640625 70.55267333984375 4969.65576171875 70.56480407714844 13437.494140625 70.56961059570312 6475.98291015625 70.5819320678711 7003.17626953125 70.6173095703125 3707.916748046875 76.71026611328125 3940.18115234375 78.95858764648438 4079.6630859375 80.93375396728516 3949.540771484375 84.451904296875 4879.4736328125 85.02969360351562 9963.4794921875 85.27680969238281 14986.5546875 86.88639068603516 5001.73291015625 86.99304962158203 7443.18310546875 86.99536895751953 7218.89453125 86.99778747558594 7127.69677734375 87.0003662109375 9469.4990234375 87.0091323852539 1516017.375 87.01695251464844 4250.015625 87.02005767822266 10557.1064453125 87.02233123779297 8062.34814453125 92.69246673583984 3552.154052734375 93.7872314453125 3733.234375 93.79314422607422 6138.68408203125 93.80101013183594 6497.1220703125 93.81413269042969 6811.283203125 93.82032775878906 9402.7119140625 93.82674407958984 11090.04296875 93.83464050292969 7705.2138671875 93.84236145019531 10349.236328125 93.85391235351562 4232.1005859375 93.8726806640625 10944.50390625 93.88542938232422 5752.07421875 93.9069595336914 8365.9677734375 93.933349609375 10345.591796875 93.95952606201172 6251.68408203125 93.98465728759766 4024.541748046875 94.11824035644531 3780.37646484375 111.00914764404297 8167.298828125 112.01702880859375 33170.890625 113.02479553222656 156731.328125 131.0356903076172 8659.5517578125 131.04933166503906 7771.02783203125 131.06826782226562 9499.2294921875 131.09515380859375 7714.1513671875 131.1075897216797 8117.623046875 131.1166534423828 5129.4326171875 131.1317138671875 5418.68603515625 131.16888427734375 4883.296875 131.2122344970703 5963.9404296875 141.38894653320312 5720.1845703125 147.03025817871094 61273.2578125 150.66140747070312 4241.00341796875 157.0146484375 609902.625 167.07460021972656 4791.8779296875 174.7678985595703 4006.64208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676845 PEPMASS=197.006927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676845 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676845 SCANS=141 52.95622634887695 4140.70849609375 54.920623779296875 7728.17333984375 54.92403030395508 8101.86279296875 54.92688751220703 7245.54345703125 54.92942810058594 9471.029296875 54.93204879760742 17239.08984375 54.9356689453125 20726.62109375 54.93876647949219 16800.3125 54.9438591003418 19794.615234375 54.94679260253906 24782.06640625 54.95119857788086 11261.3193359375 54.953575134277344 8871.3896484375 54.9562873840332 24387.6015625 54.95927810668945 21815.072265625 54.960994720458984 22934.470703125 54.966346740722656 20302.1640625 54.96984100341797 6736.22705078125 54.973838806152344 7598.15283203125 54.97761917114258 7089.62255859375 54.979793548583984 12518.765625 54.98489761352539 15262.5703125 54.98937225341797 4880.43798828125 54.99272537231445 9186.4697265625 54.996543884277344 9405.0537109375 54.99867248535156 10630.771484375 55.00193405151367 12326.0126953125 55.005313873291016 8744.4794921875 55.00775146484375 8156.23681640625 55.01047134399414 10880.0888671875 55.013633728027344 9433.154296875 55.0171012878418 8637.029296875 55.01972198486328 5421.99462890625 55.022491455078125 8031.423828125 55.02546310424805 5885.63916015625 55.028873443603516 6531.6650390625 55.031551361083984 4057.4326171875 55.03732681274414 4311.8427734375 55.04582977294922 4649.109375 55.049537658691406 6629.35791015625 56.469974517822266 4279.1669921875 65.2637710571289 3831.02490234375 65.74484252929688 4502.30224609375 69.51216125488281 3615.35400390625 70.55116271972656 7879.013671875 70.55625915527344 7813.7724609375 70.56105041503906 10248.6171875 70.5682373046875 11718.5576171875 70.5732421875 13378.318359375 70.58247375488281 5989.81201171875 70.58639526367188 17302.921875 70.59020233154297 12492.1162109375 70.5950698852539 10986.35546875 70.6011734008789 10410.970703125 70.61041259765625 6468.224609375 70.63066864013672 11149.7744140625 70.6368408203125 5669.4013671875 70.64122772216797 5837.00146484375 70.64818572998047 11208.69921875 70.65373229980469 5664.24951171875 70.66496276855469 8813.125 70.67027282714844 4167.109375 70.68174743652344 5346.5869140625 70.96568298339844 5104.583984375 83.55563354492188 4086.160888671875 84.41259002685547 4467.61474609375 85.27918243408203 6694.24951171875 85.28584289550781 14336.810546875 86.97047424316406 5052.3271484375 87.00910186767578 142464.09375 88.90640258789062 3614.972412109375 93.92572021484375 6312.2392578125 93.93408203125 6078.642578125 93.94483947753906 7305.90625 93.95323181152344 8063.30419921875 93.9583969116211 10708.5400390625 93.96625518798828 7431.9375 93.97268676757812 14364.8583984375 93.98694610595703 9125.3671875 93.99207305908203 6578.220703125 94.02543640136719 6046.072265625 94.04115295410156 10742.98046875 94.06658935546875 8209.7822265625 94.09302520751953 5762.35595703125 94.11981201171875 5985.3818359375 94.14604949951172 4426.01513671875 95.3962173461914 4140.2021484375 107.96992492675781 4000.267333984375 108.99138641357422 12793.9052734375 122.15628051757812 4194.67041015625 125.02237701416016 5683.84814453125 127.00182342529297 24774.173828125 131.20565795898438 5543.66357421875 131.2208709716797 6975.72314453125 131.23455810546875 5756.6357421875 131.24526977539062 6549.2099609375 131.26300048828125 8388.5888671875 131.2794647216797 5522.3857421875 131.31295776367188 7935.1650390625 131.35621643066406 6682.13330078125 131.40089416503906 6532.22607421875 163.14805603027344 3972.383544921875 167.07301330566406 7060.70849609375 169.03240966796875 4534.08251953125 169.94996643066406 4090.71337890625 191.08897399902344 8438.4091796875 191.10281372070312 10195.5048828125 191.11892700195312 8975.005859375 191.14089965820312 5082.37109375 194.05787658691406 3802.716796875 195.9963836669922 5672.00830078125 196.02407836914062 12158.5166015625 196.0547332763672 5614.89501953125 196.0714874267578 6210.88427734375 196.10694885253906 5576.7216796875 196.16860961914062 8531.4931640625 196.21554565429688 5278.5517578125 196.24693298339844 6936.17333984375 196.29696655273438 4869.75390625 199.21267700195312 5723.95263671875 200.03610229492188 9571.4462890625 206.26402282714844 8802.55859375 208.05934143066406 4081.409423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676846 PEPMASS=188.986221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676846 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676846 SCANS=290 54.70314407348633 8081.8310546875 54.70631408691406 11652.208984375 54.70875930786133 9751.8623046875 54.71133041381836 7197.5126953125 54.71509552001953 16704.830078125 54.71821975708008 22759.53515625 54.7240104675293 16799.228515625 54.727134704589844 17693.6796875 54.730255126953125 27752.447265625 54.73283767700195 6892.02294921875 54.735618591308594 28987.63671875 54.73970413208008 7900.181640625 54.74249267578125 25812.76953125 54.74635696411133 10235.556640625 54.749210357666016 8121.7294921875 54.75199508666992 7759.587890625 54.7545166015625 17163.3515625 54.75808334350586 16326.8408203125 54.763553619384766 9593.6923828125 54.76621627807617 14532.904296875 54.77060317993164 15322.845703125 54.77521514892578 12773.314453125 54.77743148803711 7742.2666015625 54.78028869628906 5509.14453125 54.78329849243164 15295.7216796875 54.78715133666992 9851.5908203125 54.79238510131836 10153.27734375 54.79535675048828 13610.5048828125 54.79853820800781 5520.21875 54.80014419555664 6004.40576171875 54.8041877746582 8937.802734375 54.80717849731445 10766.640625 54.80999755859375 5257.81787109375 54.81879425048828 8000.1748046875 54.830894470214844 4878.79345703125 57.857059478759766 4347.23681640625 58.01091384887695 3541.97705078125 64.68273162841797 3887.424560546875 64.88471221923828 4321.32666015625 66.9295425415039 4049.316650390625 69.47724151611328 3913.166259765625 70.27669525146484 11652.384765625 70.28005981445312 10579.9072265625 70.28422546386719 4476.7900390625 70.2858657836914 5431.54443359375 70.29121398925781 8830.7626953125 70.29460906982422 15245.912109375 70.29784393310547 14046.8251953125 70.3024673461914 14013.5712890625 70.30508422851562 7837.42724609375 70.30815124511719 6776.38671875 70.31217193603516 9732.1650390625 70.3177490234375 7926.921875 70.32992553710938 14777.7294921875 70.33541870117188 6484.61376953125 70.34031677246094 6371.03759765625 70.3465347290039 10376.0341796875 70.35360717773438 5291.17333984375 70.35688781738281 4643.57080078125 70.3623046875 7890.4248046875 70.36788940429688 6696.318359375 70.3726806640625 8005.20458984375 70.3790512084961 7738.6181640625 70.38525390625 6615.77392578125 70.401611328125 4694.02490234375 70.41972351074219 4512.3369140625 78.07441711425781 4262.6552734375 79.95793151855469 8308.818359375 85.26910400390625 6661.4306640625 85.27523040771484 12217.87890625 85.28081512451172 4407.91650390625 87.63040924072266 4525.28466796875 87.64069366455078 4618.79736328125 93.5589370727539 8618.1708984375 93.56498718261719 6822.8798828125 93.57686614990234 7973.08056640625 93.58598327636719 15231.4501953125 93.59754180908203 10934.9951171875 93.61420440673828 6537.109375 93.62079620361328 6743.85400390625 93.63005828857422 6815.80322265625 93.63540649414062 8357.3681640625 93.65047454833984 7270.68701171875 93.67755889892578 4139.87890625 93.68586730957031 7186.28955078125 93.71204376220703 5551.97119140625 93.72029876708984 4741.4306640625 93.73685455322266 4192.20068359375 100.98464965820312 3776.516357421875 101.62555694580078 4064.797607421875 109.02969360351562 238110.984375 115.65739440917969 3747.1533203125 125.02458953857422 125024.1015625 127.3382568359375 3840.7607421875 130.699951171875 8263.318359375 130.709228515625 9763.0419921875 130.74537658691406 4287.40234375 130.75682067871094 3991.566162109375 130.76304626464844 6560.36181640625 130.77178955078125 4374.3427734375 130.8583984375 3715.572509765625 130.8654327392578 3408.08447265625 131.3236846923828 5333.3251953125 167.174072265625 3928.08740234375 167.20443725585938 5252.24365234375 167.30467224121094 4303.3076171875 192.43792724609375 6643.083984375 192.4475860595703 5648.2041015625 195.21131896972656 5308.6357421875 195.2373046875 11197.9228515625 195.3149871826172 11268.9658203125 195.35440063476562 3787.5732421875 195.37557983398438 6440.08984375 195.40338134765625 10880.525390625 195.4273223876953 8506.3408203125 195.48451232910156 10504.6806640625 195.50624084472656 5069.5537109375 199.1109619140625 8659.27734375 199.93460083007812 7791.11328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676847 PEPMASS=188.986206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676847 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676847 SCANS=265 54.76856231689453 8833.6044921875 54.77145767211914 9521.0185546875 54.77571487426758 6338.80615234375 54.77995681762695 22315.26171875 54.782752990722656 17950.962890625 54.78858947753906 19067.939453125 54.79121017456055 22148.1484375 54.793617248535156 23916.75390625 54.80073928833008 29201.0546875 54.80353546142578 19842.794921875 54.80780792236328 16341.3154296875 54.81100845336914 15487.59375 54.815330505371094 11100.28515625 54.81804656982422 12084.26953125 54.820343017578125 13548.0302734375 54.823429107666016 16932.982421875 54.826507568359375 11081.126953125 54.83158493041992 9369.533203125 54.83546447753906 11201.0888671875 54.8382453918457 7262.4453125 54.841217041015625 11938.0146484375 54.843994140625 10158.916015625 54.847434997558594 9458.0859375 54.85307693481445 14891.3798828125 54.8558464050293 13199.08984375 54.85996627807617 4006.769775390625 54.864891052246094 12104.3125 54.86779022216797 12678.3349609375 54.87403106689453 5839.27001953125 54.87686538696289 8666.6474609375 54.87964630126953 8364.0283203125 54.88862991333008 5547.474609375 54.891361236572266 6124.671875 61.570926666259766 3909.081298828125 68.54391479492188 3594.16748046875 70.3487548828125 5829.0751953125 70.3573226928711 7722.3896484375 70.36023712158203 13292.0361328125 70.36526489257812 6864.07421875 70.36827087402344 7971.05224609375 70.3722152709961 11265.068359375 70.37599182128906 19023.033203125 70.38098907470703 7305.20703125 70.38621520996094 15696.2724609375 70.39232635498047 5743.32177734375 70.39713287353516 7151.5361328125 70.40095520019531 5129.9072265625 70.40603637695312 10337.55859375 70.4116439819336 7989.8349609375 70.4142074584961 8828.4833984375 70.41956329345703 6127.9365234375 70.42740631103516 6949.34423828125 70.43133544921875 8053.41455078125 70.44133758544922 4059.100830078125 70.4453353881836 10933.052734375 70.44893646240234 6330.70751953125 70.45909118652344 4882.48095703125 70.46257019042969 9135.7412109375 70.46656799316406 5420.44189453125 70.47972869873047 6034.412109375 70.49269104003906 4917.173828125 79.95783996582031 4857.1240234375 85.28440856933594 11014.54296875 89.31952667236328 4455.15234375 93.66708374023438 5994.99609375 93.67341613769531 6309.72802734375 93.68994903564453 12327.73828125 93.69818115234375 11351.2685546875 93.70645141601562 8859.5458984375 93.71636199951172 6305.119140625 93.72653198242188 5476.8828125 93.73332214355469 7909.5810546875 93.74784088134766 6533.3017578125 93.7579116821289 6261.33740234375 93.76545715332031 5489.37109375 93.7679214477539 5147.97802734375 93.7750244140625 5675.36962890625 93.7912826538086 7712.24658203125 93.79679107666016 5457.615234375 93.81757354736328 6380.4365234375 93.87545013427734 4627.876953125 102.13066101074219 4556.5703125 102.77925872802734 3969.3271484375 109.02969360351562 140336.96875 111.40380096435547 4059.617919921875 113.22822570800781 3275.52587890625 125.02458953857422 83870.984375 128.79437255859375 4188.8798828125 130.84280395507812 8469.673828125 130.8592529296875 9123.671875 130.87806701660156 4993.5458984375 130.90464782714844 7330.20263671875 130.91757202148438 8224.4248046875 130.94143676757812 7186.8193359375 130.9676513671875 6674.39013671875 130.97894287109375 5464.48193359375 131.01043701171875 4787.66845703125 131.3377227783203 6820.59814453125 157.542724609375 4873.95703125 169.15504455566406 3715.60205078125 173.69496154785156 5888.36572265625 186.12176513671875 3593.34423828125 192.45860290527344 8099.99658203125 195.46844482421875 9395.5869140625 195.49761962890625 6699.8583984375 195.5110321044922 4432.806640625 195.54476928710938 10599.404296875 195.57237243652344 5447.71142578125 195.608154296875 10126.0146484375 195.6326141357422 7240.61865234375 195.66188049316406 8063.32275390625 195.68678283691406 5873.1044921875 195.71722412109375 5826.3818359375 195.74082946777344 5432.49853515625 195.76536560058594 5240.63818359375 195.78965759277344 4903.9287109375 199.91937255859375 11315.0546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676848 PEPMASS=188.986343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676848 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676848 SCANS=271 54.76240539550781 4884.5908203125 54.76865005493164 4398.0458984375 54.77134704589844 14222.2158203125 54.77400588989258 13961.982421875 54.77735137939453 11784.0830078125 54.780635833740234 10259.5712890625 54.78416442871094 19219.412109375 54.789344787597656 22454.25 54.79153823852539 17666.79296875 54.79480743408203 21942.099609375 54.801151275634766 28489.443359375 54.80400848388672 12714.85546875 54.80651092529297 11720.19921875 54.8095588684082 11307.6484375 54.81397247314453 21462.189453125 54.81734085083008 14293.322265625 54.82181167602539 12394.8525390625 54.825584411621094 13013.798828125 54.83086013793945 6098.7626953125 54.83348846435547 16561.40625 54.83689498901367 6562.71142578125 54.840946197509766 9072.52734375 54.84383010864258 11730.0390625 54.849937438964844 5469.794921875 54.852821350097656 12882.9453125 54.85548400878906 14897.3232421875 54.86442947387695 10677.123046875 54.867225646972656 11219.0322265625 54.873870849609375 5590.48974609375 54.876304626464844 7875.46875 54.87917709350586 9359.994140625 54.88805389404297 6479.375 54.89077377319336 5053.9521484375 66.09284973144531 4614.0615234375 66.52489471435547 3586.897705078125 70.343994140625 5273.8974609375 70.34727478027344 7383.837890625 70.35279846191406 5889.1181640625 70.35672760009766 8390.5244140625 70.36469268798828 12573.1142578125 70.36973571777344 10900.4697265625 70.37377166748047 20150.958984375 70.3826675415039 8785.4345703125 70.38706970214844 12353.2275390625 70.3910903930664 8610.572265625 70.3952865600586 8277.96484375 70.40045928955078 6710.4111328125 70.40607452392578 16642.966796875 70.41011047363281 3784.32373046875 70.41702270507812 8979.873046875 70.4212875366211 8789.5576171875 70.43413543701172 10260.365234375 70.44513702392578 8474.9189453125 70.45149993896484 7582.19140625 70.4548110961914 5412.6630859375 70.45899200439453 5623.0947265625 70.46192169189453 8248.1240234375 70.46676635742188 4942.76416015625 70.47598266601562 4379.94677734375 70.47901153564453 4826.95458984375 70.51356506347656 4235.60205078125 82.2073974609375 3704.63037109375 85.06739044189453 4757.7646484375 85.27262115478516 5025.20166015625 85.27913665771484 14183.1396484375 93.66109466552734 6683.10107421875 93.67379760742188 10148.1259765625 93.6872329711914 13356.4853515625 93.70072937011719 10165.47265625 93.70711517333984 7180.0615234375 93.7131576538086 8968.837890625 93.73365020751953 10397.3056640625 93.747802734375 3969.26513671875 93.75323486328125 5142.63916015625 93.75904846191406 7265.23095703125 93.76638793945312 4039.968994140625 93.78023529052734 5070.19970703125 93.79119110107422 5608.57568359375 93.796142578125 5068.68994140625 93.81150817871094 7088.5830078125 93.81813049316406 4556.7626953125 93.82295989990234 5133.16650390625 93.86282348632812 4664.5869140625 102.77491760253906 4337.5478515625 106.68511199951172 3663.501220703125 106.9648666381836 4106.9296875 109.02970886230469 151084.578125 116.10765838623047 4258.46142578125 125.02467346191406 71137.859375 130.8409423828125 5729.86962890625 130.8853302001953 6267.63818359375 130.8971405029297 4966.9892578125 130.90704345703125 6144.1943359375 130.91941833496094 4174.57275390625 130.96917724609375 4720.07568359375 130.98570251464844 5758.20751953125 131.00299072265625 6307.2509765625 139.06341552734375 4015.482666015625 162.34535217285156 3752.863525390625 164.52047729492188 4471.19775390625 167.1914825439453 3866.95849609375 192.45179748535156 6930.07470703125 195.4296112060547 4611.1201171875 195.4484405517578 7390.95263671875 195.4656219482422 5548.4580078125 195.4885711669922 9908.1181640625 195.52171325683594 9349.6376953125 195.55393981933594 5523.751953125 195.58201599121094 6263.55224609375 195.61427307128906 7483.6630859375 195.64808654785156 9604.3369140625 195.658935546875 5296.42041015625 195.69744873046875 8351.2724609375 195.72613525390625 5641.51318359375 199.0889434814453 5078.9755859375 199.91091918945312 9972.6640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676849 PEPMASS=400.965668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676849 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676849 SCANS=297 102.76701354980469 4030.524658203125 113.22779083251953 3741.799072265625 115.719970703125 3965.52099609375 130.84271240234375 5260.97119140625 130.85400390625 8522.61328125 130.8640594482422 3745.270751953125 130.87637329101562 9269.724609375 130.8880157470703 6236.75341796875 130.92152404785156 4308.5615234375 130.93260192871094 7250.27490234375 130.95985412597656 3787.123291015625 130.9839324951172 4057.279296875 131.0122833251953 6889.81005859375 131.0252685546875 5204.25927734375 153.40664672851562 3843.16845703125 159.8331298828125 4654.9287109375 167.19448852539062 7344.291015625 173.67652893066406 4294.92529296875 188.98611450195312 52876.15234375 192.44004821777344 6930.60498046875 195.44808959960938 5317.8564453125 195.4689178466797 8445.6103515625 195.5001983642578 8685.21484375 195.55364990234375 10040.759765625 195.57437133789062 7737.9921875 195.6189727783203 10284.0283203125 195.66061401367188 8797.466796875 195.69825744628906 8305.6123046875 195.77084350585938 3904.828369140625 195.78404235839844 4465.4072265625 199.08966064453125 5866.779296875 199.90818786621094 8836.00390625 206.41294860839844 7023.24609375 208.7176513671875 3709.626220703125 214.41697692871094 4628.515625 223.96144104003906 4053.458740234375 261.2421875 10814.056640625 271.3694763183594 12208.705078125 273.613525390625 4538.80517578125 280.9117126464844 5246.07275390625 281.5147399902344 5159.56982421875 283.8612365722656 13098.2578125 323.0718994140625 4907.9306640625 323.100830078125 4253.05810546875 323.2336120605469 4234.4609375 341.1138000488281 27094.9296875 354.4422302246094 13131.234375 356.99993896484375 4506.115234375 383.2578125 4104.8564453125 411.5951843261719 3578.767578125 464.4324951171875 8096.736328125 475.5308532714844 6364.26123046875 482.43212890625 7977.1923828125 574.1422119140625 13447.43359375 633.5975341796875 6988.62890625 633.7655029296875 4887.419921875 668.7757568359375 21811.837890625 732.5709228515625 4694.52685546875 764.5128173828125 5191.6103515625 796.36083984375 6006.9150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676850 PEPMASS=188.986343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676850 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676850 SCANS=345 51.36785125732422 4012.92724609375 54.63882064819336 4846.060546875 54.6418571472168 4729.63623046875 54.64704513549805 8220.6611328125 54.65064239501953 13566.77734375 54.65329360961914 16995.017578125 54.6568489074707 9626.9921875 54.659786224365234 7778.80908203125 54.662017822265625 23464.7734375 54.664710998535156 25932.541015625 54.669857025146484 19771.4296875 54.67277526855469 20238.080078125 54.67818832397461 13405.1845703125 54.68180847167969 26942.25390625 54.684722900390625 22525.5390625 54.68807601928711 18059.044921875 54.69135284423828 18209.423828125 54.69440460205078 12134.09375 54.70218276977539 14282.0185546875 54.705509185791016 9255.53515625 54.71234130859375 5178.17626953125 54.715309143066406 16823.640625 54.720272064208984 7361.0927734375 54.7237434387207 7447.69091796875 54.72700119018555 17727.423828125 54.732059478759766 6402.86669921875 54.735267639160156 6651.30810546875 54.73869323730469 13867.6640625 54.74406051635742 5080.5703125 54.74687957763672 5768.48583984375 54.75044631958008 13375.96875 54.75869369506836 6939.716796875 54.762149810791016 8049.32470703125 54.77408218383789 6853.31982421875 65.93450927734375 3268.493408203125 66.21591186523438 4121.3798828125 68.6347885131836 4002.106201171875 70.18827819824219 4897.568359375 70.19341278076172 8461.6455078125 70.19628143310547 8102.68115234375 70.20561218261719 7536.94677734375 70.20948791503906 15808.361328125 70.2135009765625 10553.0439453125 70.21719360351562 11077.6357421875 70.22036743164062 6456.29931640625 70.22916412353516 6681.3251953125 70.234375 19234.021484375 70.23822021484375 7951.52978515625 70.24441528320312 14571.900390625 70.25257110595703 8110.87841796875 70.26478576660156 6670.208984375 70.268798828125 7850.6787109375 70.28305053710938 10830.7646484375 70.29545593261719 10219.228515625 70.2996826171875 7877.26025390625 70.3125991821289 6851.150390625 70.31607818603516 5480.89208984375 70.33422088623047 6921.56787109375 79.95780944824219 11842.798828125 83.98542785644531 5030.77587890625 85.28678131103516 14780.8525390625 86.28278350830078 3572.9580078125 89.48004150390625 3667.510009765625 89.50480651855469 3440.3017578125 93.44586944580078 4448.3896484375 93.46656036376953 7369.41845703125 93.47270202636719 11478.58984375 93.48210906982422 7213.99560546875 93.49850463867188 9524.3837890625 93.5052719116211 10098.822265625 93.5195083618164 10962.0380859375 93.53164672851562 6511.48193359375 93.55264282226562 3941.88525390625 93.55729675292969 7834.14208984375 93.5672607421875 5504.29150390625 93.57223510742188 5776.74462890625 93.59868621826172 7903.90966796875 93.60986328125 4236.36279296875 93.61903381347656 4333.1845703125 93.64588165283203 4359.27099609375 101.45709991455078 4282.39599609375 109.0296859741211 434356.53125 125.02460479736328 214212.421875 130.53929138183594 6569.74267578125 130.55291748046875 5708.59619140625 130.58224487304688 11740.7177734375 130.59779357910156 7816.7578125 130.61370849609375 7106.9833984375 130.62405395507812 5280.63134765625 130.6368865966797 7693.7626953125 130.64495849609375 4779.5546875 130.69326782226562 6206.298828125 130.70460510253906 4392.85498046875 131.31137084960938 8283.421875 167.2150421142578 4908.060546875 190.9456787109375 4926.97119140625 190.99464416503906 6031.14794921875 191.0342559814453 5476.56884765625 191.0503692626953 6770.70166015625 191.11172485351562 38589.73828125 191.17950439453125 8025.7802734375 191.19886779785156 5115.5791015625 191.23568725585938 4641.02294921875 192.42066955566406 7204.5517578125 194.97555541992188 5362.01953125 195.0012969970703 5827.5 195.0132293701172 6697.4326171875 195.03213500976562 3866.478515625 195.0552520751953 8506.8251953125 195.06654357910156 5637.6142578125 195.08470153808594 4874.314453125 195.1109161376953 7808.93359375 195.17628479003906 13146.697265625 195.2553253173828 9858.3525390625 195.29795837402344 4421.5205078125 195.33509826660156 5985.69189453125 199.1265869140625 8407.111328125 199.9556427001953 6715.39501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676851 PEPMASS=188.986343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676851 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676851 SCANS=368 54.67680358886719 3978.599853515625 54.6860237121582 4078.844482421875 54.688846588134766 11477.4853515625 54.69105529785156 11957.6103515625 54.693756103515625 8282.3447265625 54.69588851928711 4114.8486328125 54.700828552246094 24000.8515625 54.70656967163086 12809.6376953125 54.711002349853516 15390.8759765625 54.71321487426758 19805.849609375 54.715087890625 17019.53515625 54.71791076660156 22374.5234375 54.719879150390625 16482.263671875 54.72199630737305 15081.978515625 54.724979400634766 25500.296875 54.729251861572266 6750.44384765625 54.73207473754883 10535.8984375 54.73492431640625 11393.7626953125 54.737648010253906 15406.5498046875 54.740997314453125 17320.109375 54.74586868286133 8021.23046875 54.74884796142578 13104.099609375 54.75327682495117 10486.4541015625 54.755489349365234 7452.7763671875 54.759193420410156 12931.197265625 54.7629280090332 7161.02392578125 54.76655197143555 8820.3046875 54.77097702026367 13383.9765625 54.77482986450195 9780.60546875 54.77796173095703 10099.708984375 54.78254318237305 9828.9853515625 54.786231994628906 8931.2099609375 54.789955139160156 9022.7548828125 54.79429626464844 5411.9462890625 54.798309326171875 7248.79345703125 54.80613708496094 6636.72705078125 54.80953598022461 4651.80322265625 54.81375503540039 4551.8369140625 66.02017974853516 4025.9501953125 66.0354995727539 4036.147705078125 70.2527084350586 4933.375 70.25753784179688 16040.607421875 70.26956939697266 11157.0458984375 70.27442169189453 18791.814453125 70.28236389160156 17967.611328125 70.28933715820312 7023.10595703125 70.30078887939453 9063.580078125 70.30795288085938 14422.005859375 70.31697845458984 6200.90380859375 70.3240966796875 6133.85986328125 70.32695007324219 6489.705078125 70.3340835571289 8893.3271484375 70.33963775634766 9642.1513671875 70.34502410888672 6708.42919921875 70.35655212402344 6967.55224609375 70.3621597290039 6825.85498046875 70.37348937988281 7846.451171875 70.3910903930664 4881.82763671875 77.27763366699219 3727.792236328125 79.24272155761719 3894.150146484375 79.9577865600586 9917.5302734375 84.78553771972656 3692.240478515625 85.27533721923828 9213.4716796875 85.2825698852539 10362.8720703125 85.2909164428711 4515.486328125 88.49839782714844 3990.098876953125 89.64574432373047 3355.648681640625 93.52250671386719 5411.53759765625 93.52932739257812 8667.4580078125 93.53496551513672 5122.0166015625 93.55519104003906 13922.8515625 93.56060028076172 11612.9169921875 93.56736755371094 10639.314453125 93.59566497802734 6917.65869140625 93.6064682006836 8590.4951171875 93.61483764648438 5076.998046875 93.62008666992188 6657.97216796875 93.65082550048828 6875.64892578125 93.65460205078125 7746.4755859375 93.68030548095703 5477.5341796875 93.68897247314453 5389.0703125 93.70831298828125 4930.14111328125 93.74605560302734 4766.77392578125 109.0296630859375 531670.1875 112.9192123413086 4105.45166015625 123.99964904785156 3463.931884765625 125.02458953857422 267709.59375 126.5875244140625 4021.619140625 130.6663360595703 11251.8857421875 130.71124267578125 8267.8369140625 130.72189331054688 8888.8486328125 130.74630737304688 3836.760498046875 130.75579833984375 6406.283203125 130.77200317382812 4364.93310546875 132.99981689453125 3590.067626953125 142.16554260253906 4114.9013671875 165.02593994140625 4047.60986328125 167.20834350585938 4064.574462890625 190.98130798339844 4003.842041015625 190.99977111816406 4123.28955078125 191.02908325195312 7271.7080078125 191.0414276123047 6444.4033203125 191.1175537109375 34633.22265625 191.17933654785156 5942.38818359375 191.2731170654297 4238.44384765625 192.40101623535156 6219.3935546875 192.4178924560547 4909.4453125 195.1591033935547 5367.783203125 195.1737518310547 11404.650390625 195.24969482421875 13995.9638671875 195.3182373046875 7345.76611328125 195.3417205810547 8253.73828125 195.3651885986328 6775.267578125 195.3913116455078 6496.71826171875 195.4232940673828 5571.5185546875 195.4426727294922 5105.67578125 195.58251953125 4301.6611328125 199.1240997314453 5322.60693359375 199.94943237304688 10360.0908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676852 PEPMASS=378.976471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676852 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676852 SCANS=358 93.51790618896484 5192.091796875 93.52791595458984 6176.9248046875 93.54464721679688 13375.0185546875 93.55209350585938 13383.79296875 93.56234741210938 7195.91748046875 93.5698471069336 6960.556640625 93.58978271484375 9838.564453125 93.59918212890625 7691.18310546875 93.60240936279297 7673.8681640625 93.61564636230469 5927.21435546875 93.62982177734375 5224.62939453125 93.64999389648438 6022.7490234375 93.67079162597656 4112.0634765625 93.67633056640625 7018.8115234375 93.69730377197266 5397.20166015625 93.70237731933594 6332.013671875 93.72846984863281 4217.6572265625 97.49467468261719 3752.8779296875 109.14768981933594 4068.11767578125 124.76012420654297 3782.38720703125 130.60797119140625 3823.9462890625 130.64120483398438 6607.6171875 130.6553497314453 8890.8935546875 130.67420959472656 7224.609375 130.6997833251953 11123.9443359375 130.7136688232422 6868.72314453125 130.73770141601562 6669.8017578125 130.7499542236328 5593.40673828125 130.76283264160156 6537.015625 130.7732391357422 5597.79931640625 130.79254150390625 4147.92919921875 130.8057861328125 6039.54833984375 131.33364868164062 6056.455078125 139.30348205566406 3637.882568359375 153.42941284179688 3925.45458984375 164.79873657226562 3532.335205078125 167.92843627929688 3891.128173828125 188.98622131347656 80820.8515625 192.4513397216797 7614.97216796875 195.15489196777344 11162.2861328125 195.23731994628906 12699.908203125 195.26776123046875 6143.6083984375 195.3054962158203 7521.41650390625 195.32864379882812 7019.79150390625 195.35162353515625 5808.0029296875 195.3834686279297 6735.67822265625 195.40774536132812 4159.7509765625 195.4326934814453 6232.7275390625 195.46372985839844 5274.15478515625 199.12362670898438 5646.10986328125 206.44078063964844 6972.291015625 235.25259399414062 3827.917724609375 235.27740478515625 4459.26318359375 240.82363891601562 4544.62841796875 241.47084045410156 3996.865966796875 250.33241271972656 4832.24365234375 261.2757568359375 5680.267578125 268.9427490234375 30468.201171875 271.38775634765625 9575.0908203125 280.0702209472656 4099.4990234375 282.0614929199219 4134.4814453125 283.6693115234375 5510.134765625 283.8628845214844 15406.861328125 322.5758361816406 4663.056640625 322.7398376464844 7053.74853515625 322.9167785644531 5090.43798828125 341.10284423828125 9830.486328125 341.1425476074219 24764.05078125 341.18914794921875 5179.978515625 341.2589111328125 10437.984375 354.4632568359375 9064.119140625 440.6604919433594 4406.74169921875 464.490234375 10660.240234375 482.4631042480469 9695.541015625 532.2777099609375 5266.095703125 565.8743896484375 5671.12646484375 574.1724853515625 13575.7607421875 605.3447875976562 4356.74658203125 632.575927734375 5503.14990234375 632.64208984375 4707.90185546875 668.8621826171875 18602.740234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676853 PEPMASS=188.986343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_resorcinol_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=resorcinol_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)OS(=O)(=O)O)O INCHI=InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=QQOGTJREOAHYMT-UHFFFAOYSA-N PUBMED=20573881.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676853 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676853 SCANS=370 54.668800354003906 5448.41845703125 54.671295166015625 8100.4697265625 54.67479705810547 6684.99462890625 54.68019104003906 13924.58984375 54.682830810546875 16622.1328125 54.68690872192383 17040.001953125 54.691993713378906 23899.79296875 54.693702697753906 21133.19921875 54.697574615478516 16541.53125 54.69939041137695 19041.62109375 54.70134735107422 14297.6845703125 54.70418167114258 13199.9453125 54.70918655395508 25609.580078125 54.71371841430664 19051.822265625 54.71892166137695 14659.4521484375 54.7218017578125 20562.34765625 54.729434967041016 9973.947265625 54.73347091674805 16639.0234375 54.741981506347656 14315.1357421875 54.74469757080078 5541.59814453125 54.748863220214844 13463.9072265625 54.75123977661133 6676.3818359375 54.75431442260742 13570.9326171875 54.75717544555664 7922.24755859375 54.76013946533203 13013.654296875 54.76279830932617 6157.7705078125 54.76594924926758 11293.1865234375 54.769081115722656 7049.0302734375 54.771942138671875 11215.54296875 54.77439498901367 7899.03857421875 54.777950286865234 8791.6982421875 54.78083801269531 4612.55517578125 54.78386306762695 9656.59765625 54.78971862792969 5882.30126953125 54.7923469543457 5332.68896484375 54.79512405395508 5872.38916015625 61.87129211425781 4202.49169921875 66.16548156738281 4231.32666015625 70.00704956054688 4120.05419921875 70.23046875 6987.69970703125 70.23583984375 6608.86865234375 70.23941802978516 6502.73974609375 70.24382019042969 7902.9931640625 70.24740600585938 13459.369140625 70.25537109375 16918.068359375 70.26182556152344 5244.21875 70.26496124267578 10421.48046875 70.26903533935547 13374.208984375 70.27301025390625 7780.3837890625 70.27530670166016 9027.6201171875 70.2863998413086 13599.5556640625 70.29357147216797 5981.77978515625 70.29888916015625 4761.9091796875 70.30355834960938 9463.8525390625 70.30989837646484 7440.43896484375 70.31733703613281 10937.7119140625 70.32654571533203 9246.017578125 70.33473205566406 10938.7275390625 70.3394775390625 3395.705078125 70.34361267089844 6738.859375 70.3516845703125 8396.169921875 70.36023712158203 7493.09375 70.36893463134766 5120.60400390625 70.3773193359375 4427.77783203125 70.38642120361328 4131.64013671875 71.88887023925781 3420.597900390625 79.95760345458984 10153.4384765625 84.7327651977539 4131.943359375 85.28203582763672 13181.9365234375 86.74392700195312 4858.72412109375 93.50574493408203 6425.55126953125 93.51763153076172 6427.6982421875 93.52194213867188 9428.3271484375 93.52976989746094 11140.5048828125 93.5439224243164 9095.88671875 93.54988861083984 8738.8388671875 93.55458068847656 7628.59375 93.56332397460938 4406.078125 93.57542419433594 10277.041015625 93.58751678466797 6119.30419921875 93.60257720947266 5749.529296875 93.61360168457031 4293.755859375 93.61894226074219 5651.50439453125 93.62484741210938 6725.5439453125 93.63832092285156 6384.16748046875 93.64776611328125 3992.550048828125 93.6517562866211 3466.65869140625 93.67312622070312 4733.978515625 93.70453643798828 4885.20068359375 93.73065185546875 4035.83349609375 96.15612030029297 3925.562255859375 106.70313262939453 4044.14794921875 109.02967834472656 354815.3125 117.0019760131836 4057.492919921875 125.0246353149414 196815.203125 129.03802490234375 4097.88427734375 130.6215362548828 9378.673828125 130.63136291503906 6794.15478515625 130.67579650878906 7238.1650390625 130.6889190673828 6075.81201171875 130.6984405517578 4567.42138671875 130.72067260742188 5748.158203125 130.76718139648438 5091.6123046875 130.78431701660156 6003.05078125 130.80906677246094 5108.68310546875 131.33567810058594 4795.4326171875 142.11021423339844 3944.624755859375 191.0110321044922 4686.37451171875 191.04437255859375 7414.486328125 191.1060791015625 38779.9765625 191.1900634765625 5760.2236328125 191.21006774902344 5566.98779296875 191.23703002929688 4602.47021484375 191.2733154296875 4579.275390625 191.31390380859375 3878.727783203125 192.4593048095703 6968.46142578125 195.10487365722656 4815.4658203125 195.1227264404297 9609.767578125 195.13926696777344 5822.8017578125 195.1597442626953 7749.16259765625 195.19976806640625 10081.3212890625 195.22262573242188 8562.7822265625 195.24017333984375 6290.013671875 195.29244995117188 10195.6787109375 195.36448669433594 10573.2412109375 195.44581604003906 4931.55126953125 195.4525909423828 5061.74365234375 199.11419677734375 5295.41845703125 199.9385528564453 8297.0888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676854 PEPMASS=201.113174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep1_190413215529.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676854 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676854 SCANS=1160 55.198631286621094 6034.71533203125 55.201263427734375 4655.58544921875 55.20973205566406 16697.314453125 55.21388244628906 13499.759765625 55.21571731567383 12439.4638671875 55.22136688232422 27180.5546875 55.22481918334961 8929.09765625 55.22835922241211 16071.181640625 55.23307800292969 18935.912109375 55.23714065551758 27112.728515625 55.24227523803711 13199.6904296875 55.245235443115234 13369.046875 55.247867584228516 16478.19140625 55.25001907348633 17881.615234375 55.25324630737305 7855.29833984375 55.25824737548828 14486.9443359375 55.2621955871582 15898.9755859375 55.26644515991211 11876.978515625 55.27099609375 14222.3681640625 55.27394104003906 13662.0595703125 55.27772903442383 9530.896484375 55.28363800048828 13507.2998046875 55.285343170166016 9748.0751953125 55.29338455200195 6912.39697265625 55.296241760253906 13829.830078125 55.305423736572266 5987.49609375 55.30817413330078 12010.1513671875 55.31534957885742 5438.20703125 55.320167541503906 8637.357421875 55.332305908203125 5988.9521484375 57.0347785949707 8004.55908203125 69.3956069946289 3752.710693359375 70.90729522705078 6058.57373046875 70.91136932373047 6484.16796875 70.91570281982422 8370.201171875 70.9241714477539 14230.0556640625 70.92771911621094 12360.7685546875 70.9334945678711 9900.63671875 70.93740844726562 9775.7724609375 70.94139862060547 14419.732421875 70.94762420654297 10705.279296875 70.95092010498047 7513.259765625 70.9552001953125 12787.044921875 70.95884704589844 9524.001953125 70.96280670166016 10013.0400390625 70.96928405761719 7525.29150390625 70.9738540649414 6614.8662109375 70.98509216308594 13327.080078125 70.99034118652344 3186.5205078125 70.99313354492188 5691.95556640625 70.99632263183594 5590.794921875 71.0006103515625 9022.6943359375 71.01146697998047 5779.5322265625 71.01732635498047 8713.7021484375 71.02885437011719 5220.19482421875 71.0345230102539 6322.64501953125 71.05094909667969 7142.0419921875 78.16942596435547 3740.265380859375 78.43395233154297 3680.977783203125 85.25946807861328 3512.12744140625 85.26577758789062 13608.828125 94.4057388305664 6490.603515625 94.42215728759766 7560.1416015625 94.43040466308594 7326.560546875 94.43779754638672 11008.2841796875 94.44854736328125 7486.00048828125 94.45893096923828 8428.904296875 94.46536254882812 9215.7275390625 94.48542785644531 9389.611328125 94.51082611083984 12485.7138671875 94.53497314453125 6275.39208984375 94.56055450439453 6191.02392578125 94.5718765258789 4401.51953125 94.58744812011719 4136.83056640625 99.48707580566406 3815.27490234375 111.08177185058594 24138.794921875 124.54197692871094 4525.7998046875 124.76747131347656 3821.18505859375 131.3151397705078 6594.92431640625 131.8746337890625 5436.30322265625 131.88916015625 9321.796875 131.91676330566406 6914.00830078125 131.9354248046875 8051.185546875 131.9710235595703 10020.208984375 132.01614379882812 6679.57421875 138.84690856933594 4678.95849609375 138.860107421875 3378.747802734375 138.8634796142578 4670.37158203125 138.9085693359375 4911.0732421875 138.9133758544922 5546.87646484375 138.91822814941406 6289.236328125 138.9475860595703 10056.751953125 138.9567413330078 6324.93310546875 138.96241760253906 9884.064453125 138.97244262695312 8627.1318359375 138.97891235351562 6178.6953125 138.98709106445312 11609.251953125 138.99270629882812 9452.515625 138.99862670898438 8494.28515625 139.00233459472656 11011.828125 139.008056640625 8669.5234375 139.0169219970703 15607.1513671875 139.0234832763672 10575.12109375 139.02789306640625 13019.3359375 139.0370330810547 15569.970703125 139.0424346923828 15951.83203125 139.0472412109375 16921.716796875 139.05697631835938 21215.494140625 139.0622100830078 20992.611328125 139.0714874267578 32716.15625 139.077880859375 26630.42578125 139.0823211669922 31342.755859375 139.08688354492188 36788.83203125 139.09205627441406 34849.71875 139.11309814453125 6919839.0 139.13230895996094 33041.66015625 139.136474609375 34802.4453125 139.14112854003906 34457.09375 139.1463165283203 30685.33203125 139.15087890625 32218.375 139.16050720214844 25749.615234375 139.16583251953125 22596.12109375 139.17550659179688 21749.087890625 139.18118286132812 15709.44140625 139.18679809570312 13318.1259765625 139.19068908691406 14162.7548828125 139.19573974609375 13816.439453125 139.20181274414062 11485.3896484375 139.20542907714844 14726.4384765625 139.2152099609375 13233.333984375 139.2218780517578 8621.9716796875 139.2255859375 9554.61328125 139.2305145263672 10635.5556640625 139.23599243164062 7425.05859375 139.2451629638672 8601.478515625 139.2555389404297 8597.00390625 139.26004028320312 9727.0205078125 139.2747039794922 8506.9462890625 139.280517578125 5983.93017578125 139.28985595703125 7075.13916015625 139.2998046875 6061.4638671875 139.30955505371094 8131.68505859375 139.31898498535156 4333.35009765625 139.32498168945312 4322.345703125 139.33029174804688 4443.22021484375 139.3346710205078 6063.45068359375 145.22007751464844 3665.706787109375 157.12376403808594 19093.25390625 174.8865966796875 4580.716796875 176.1058807373047 4281.85400390625 183.05613708496094 5662.04931640625 183.06240844726562 9175.1865234375 183.0706024169922 7711.74755859375 183.07704162597656 9735.966796875 183.1029052734375 1529919.25 183.1312713623047 6624.63134765625 183.13706970214844 9311.1220703125 183.14527893066406 7051.7470703125 183.15219116210938 8601.5419921875 183.16873168945312 3951.25732421875 183.1747589111328 5737.82568359375 192.42523193359375 6693.7958984375 197.01205444335938 8729.1748046875 197.04641723632812 9411.8984375 197.07754516601562 4619.1083984375 197.09327697753906 6725.27734375 197.12294006347656 6830.97265625 197.14781188964844 6809.3828125 197.17149353027344 7066.55615234375 197.23255920410156 6005.041015625 197.25341796875 6233.71630859375 197.313232421875 6685.1708984375 198.9331817626953 7851.75439453125 199.74293518066406 7693.4951171875 201.1138153076172 9278.5830078125 206.1538543701172 3895.260986328125 206.30218505859375 8077.52734375 206.34266662597656 3849.12353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676855 PEPMASS=403.233978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep1_190413215529.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676855 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676855 SCANS=1169 105.06092071533203 4434.83447265625 131.31008911132812 6647.31884765625 131.88433837890625 5398.42431640625 131.93032836914062 10656.88671875 131.9637908935547 6807.56298828125 131.9823760986328 8984.078125 132.00303649902344 3991.137451171875 132.14694213867188 3608.69873046875 139.11109924316406 8151.2548828125 157.08717346191406 3837.417236328125 192.417236328125 5688.26904296875 197.00173950195312 7046.3759765625 197.0203857421875 9574.2861328125 197.05221557617188 8785.693359375 197.0778350830078 5964.59912109375 197.1341094970703 6315.5576171875 197.1499481201172 5985.33349609375 197.18014526367188 10897.5263671875 197.20095825195312 3955.27978515625 197.21310424804688 4895.83935546875 197.26336669921875 8940.9892578125 197.34254455566406 4208.60205078125 197.4250946044922 4343.8125 198.9327392578125 6035.12646484375 199.74264526367188 8803.83984375 201.11302185058594 206459.234375 253.41465759277344 3476.123046875 261.1021728515625 8466.759765625 271.3395690917969 13017.7392578125 273.6112976074219 6887.71875 279.05694580078125 5266.02978515625 280.2923889160156 4828.05419921875 281.11895751953125 5324.9169921875 283.864013671875 14130.66796875 303.43603515625 4481.93017578125 307.754150390625 4578.73388671875 325.76220703125 3785.7314453125 325.7906188964844 3759.837890625 325.8346252441406 4808.75 325.87750244140625 5266.16357421875 325.9713134765625 6135.5029296875 340.82275390625 4672.1083984375 340.9201965332031 7097.67529296875 341.0291442871094 29835.513671875 341.0683898925781 15500.2490234375 341.12152099609375 6917.58740234375 352.12127685546875 4384.97265625 354.401611328125 11138.8681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676856 PEPMASS=425.216278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep1_190413215529.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676856 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676856 SCANS=1170 109.49866485595703 4331.52001953125 117.68559265136719 4372.36474609375 131.888671875 6349.70751953125 131.89801025390625 7244.9951171875 131.92532348632812 5379.7939453125 131.9351043701172 7563.751953125 131.98561096191406 12391.111328125 132.06124877929688 4788.77392578125 132.09429931640625 4168.71826171875 167.11160278320312 5036.36376953125 185.17327880859375 3938.411376953125 192.4351806640625 4804.85693359375 195.09893798828125 12918.8984375 197.0117645263672 10236.2607421875 197.06092834472656 9989.0869140625 197.07711791992188 5082.5009765625 197.1394500732422 8239.396484375 197.16921997070312 9174.2470703125 197.18687438964844 8907.041015625 197.24090576171875 5266.04736328125 197.27001953125 6664.6806640625 197.34860229492188 5403.3056640625 197.38888549804688 4449.26611328125 197.43142700195312 5335.138671875 198.92898559570312 6338.23291015625 199.74095153808594 8107.55078125 201.1098175048828 4729.12353515625 209.5923614501953 4034.330810546875 212.263671875 3774.44580078125 222.79782104492188 6245.5615234375 222.85728454589844 5949.1513671875 222.8682403564453 7219.02099609375 222.88827514648438 7257.19921875 222.90789794921875 8241.2138671875 222.91766357421875 7402.93115234375 222.92547607421875 6034.2822265625 222.9378662109375 8841.5498046875 222.94786071777344 8947.6357421875 222.9564208984375 7894.875 222.9680938720703 10325.830078125 222.97763061523438 10410.2939453125 222.9869842529297 10323.8271484375 222.9984588623047 15809.6396484375 223.00733947753906 13526.328125 223.018310546875 17142.748046875 223.02862548828125 18324.48046875 223.03675842285156 16642.28515625 223.04840087890625 23393.005859375 223.05726623535156 19468.916015625 223.09506225585938 3958294.75 223.13037109375 16616.759765625 223.13845825195312 20968.859375 223.14923095703125 23607.0078125 223.1690216064453 17100.44140625 223.1781768798828 13799.96875 223.1895294189453 15108.3642578125 223.20947265625 12426.6474609375 223.21987915039062 12088.37890625 223.2400665283203 9985.3232421875 223.2487335205078 7486.61572265625 223.25802612304688 6136.552734375 223.27035522460938 8590.228515625 223.27931213378906 6192.328125 223.28857421875 5412.2265625 223.3102264404297 6187.75927734375 223.32058715820312 7570.14404296875 224.0685272216797 6605.849609375 237.80453491210938 4320.119140625 238.28436279296875 4392.08251953125 242.17579650878906 4506.91015625 261.10968017578125 7192.95068359375 271.35675048828125 7658.42724609375 273.6120910644531 5093.7236328125 281.11895751953125 4944.0 283.8629150390625 12539.982421875 325.8494873046875 6179.53564453125 325.8912048339844 6407.75732421875 325.9809875488281 4410.25 340.9493103027344 5770.6220703125 341.0477294921875 28347.74609375 354.43438720703125 9426.8564453125 400.4762268066406 3985.429931640625 407.1927795410156 46518.05078125 411.06207275390625 4456.369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676857 PEPMASS=201.113098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep2_190413221133.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676857 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676857 SCANS=1190 55.14104080200195 3464.922119140625 55.20986557006836 5268.28076171875 55.21281814575195 7932.43896484375 55.21666717529297 4407.18505859375 55.221595764160156 11347.3935546875 55.224525451660156 19631.71484375 55.22804641723633 9539.1220703125 55.23695755004883 29511.4609375 55.239768981933594 17093.1328125 55.243892669677734 11562.603515625 55.24690628051758 6259.67919921875 55.249176025390625 15076.5224609375 55.25236129760742 32876.19140625 55.25922393798828 18865.955078125 55.262489318847656 10575.0458984375 55.26507568359375 6973.9970703125 55.27041244506836 8577.5146484375 55.27290725708008 8070.5830078125 55.27642822265625 15214.50390625 55.286067962646484 10060.087890625 55.28807830810547 9513.58203125 55.295082092285156 11496.4169921875 55.29819869995117 14012.984375 55.303077697753906 5598.47509765625 55.307064056396484 12629.1015625 55.31012725830078 12660.412109375 55.31843948364258 6815.412109375 55.32215881347656 9611.650390625 55.33065414428711 4822.8369140625 55.33374786376953 7087.515625 57.034645080566406 7804.32568359375 65.27578735351562 4026.62939453125 70.92693328857422 10087.60546875 70.93123626708984 5208.10546875 70.93675231933594 7182.24951171875 70.94454956054688 16415.298828125 70.94913482666016 9015.7802734375 70.95479583740234 5767.78564453125 70.95960998535156 4989.62841796875 70.9627685546875 17185.1015625 70.9669418334961 15229.439453125 70.97753143310547 11086.9189453125 70.98211669921875 3890.05078125 70.98550415039062 10722.173828125 70.99334716796875 4347.3388671875 71.00193786621094 11994.2509765625 71.00691223144531 7397.63525390625 71.01242065429688 9242.4501953125 71.01651000976562 5222.994140625 71.01931762695312 7140.12548828125 71.02426147460938 5105.77587890625 71.02962493896484 6648.86083984375 71.0339584350586 5000.96484375 71.04181671142578 5476.0126953125 71.04694366455078 6467.5546875 71.06451416015625 5124.720703125 71.0693359375 4196.841796875 77.27777862548828 3107.910888671875 83.05918884277344 3778.773681640625 85.25011444091797 4088.090576171875 85.25701904296875 15560.974609375 85.27093505859375 5659.30078125 88.40941619873047 4766.18896484375 92.01165008544922 4147.27294921875 94.42621612548828 7173.49267578125 94.43161010742188 6471.95947265625 94.4463119506836 9157.1806640625 94.45265197753906 6734.24658203125 94.46211242675781 4862.07177734375 94.47390747070312 13679.7763671875 94.49541473388672 5552.36767578125 94.50798797607422 9578.3486328125 94.51362609863281 6119.44580078125 94.5338134765625 7927.99365234375 94.54129028320312 8555.6748046875 94.5681381225586 8099.07666015625 94.59555053710938 4368.5546875 102.76728057861328 4189.54296875 106.5680923461914 3873.818359375 111.08189392089844 22958.41015625 131.32553100585938 4930.58349609375 131.8872833251953 5471.310546875 131.91207885742188 5254.146484375 131.91998291015625 6712.3857421875 131.9306182861328 4247.28759765625 131.94444274902344 7419.61865234375 131.95999145507812 6587.060546875 131.97898864746094 6544.14208984375 132.0126190185547 6878.52978515625 132.05560302734375 5465.09912109375 137.39697265625 4131.08544921875 138.85244750976562 5423.79638671875 138.85850524902344 6131.37939453125 138.86715698242188 4995.18115234375 138.8732147216797 6714.50439453125 138.8882293701172 5058.93896484375 138.89334106445312 5517.671875 138.90203857421875 6084.9599609375 138.90805053710938 7191.46435546875 138.92193603515625 8803.0224609375 138.93267822265625 10945.40625 138.9400177001953 5147.162109375 138.94717407226562 9255.9052734375 138.95347595214844 6884.4443359375 138.95790100097656 7552.025390625 138.9674530029297 8935.3701171875 138.9771270751953 10965.623046875 138.9869842529297 15298.5419921875 138.99644470214844 10092.9990234375 139.00228881835938 11472.2548828125 139.0126953125 12131.2373046875 139.01724243164062 14826.5263671875 139.0234375 12035.775390625 139.02737426757812 13948.47265625 139.03273010253906 14516.8798828125 139.03733825683594 15991.208984375 139.04656982421875 20033.005859375 139.05308532714844 18915.34765625 139.05712890625 21942.654296875 139.06678771972656 28432.08984375 139.0767364501953 34416.67578125 139.0863037109375 55706.16796875 139.0936737060547 34327.828125 139.11302185058594 7726803.5 139.13587951660156 57716.9375 139.14527893066406 40286.85546875 139.1522979736328 27183.220703125 139.15565490722656 30355.9921875 139.1653289794922 27831.494140625 139.17236328125 18484.21484375 139.17544555664062 18969.94921875 139.18544006347656 20752.544921875 139.1913604736328 15011.4404296875 139.1968994140625 13920.0966796875 139.200439453125 16682.263671875 139.20704650878906 11942.978515625 139.2104034423828 14468.1748046875 139.21987915039062 13923.8037109375 139.22581481933594 10884.8837890625 139.2349853515625 13541.6474609375 139.24490356445312 11824.14453125 139.2548370361328 9761.572265625 139.2699432373047 11283.630859375 139.2791748046875 7127.90478515625 139.28968811035156 7850.75439453125 139.29965209960938 7739.1708984375 139.3055877685547 5226.26513671875 139.309814453125 6139.322265625 139.32945251464844 6066.888671875 139.3496856689453 5540.76708984375 139.3594207763672 5326.2587890625 139.36451721191406 4317.734375 139.3697052001953 4238.54638671875 139.59230041503906 9167.0703125 148.75527954101562 3675.868896484375 157.12347412109375 31906.9375 167.1070556640625 7195.5205078125 179.6460418701172 3893.87646484375 183.05496215820312 8528.408203125 183.06228637695312 11968.0126953125 183.07106018066406 6659.36083984375 183.07699584960938 6065.95556640625 183.10279846191406 1664698.375 183.13038635253906 7801.4990234375 183.13706970214844 11514.9638671875 183.1453399658203 7874.90283203125 183.15228271484375 8055.33154296875 183.18922424316406 7805.37548828125 192.44032287597656 7163.70068359375 197.03005981445312 3692.511962890625 197.04917907714844 7694.73193359375 197.06588745117188 11137.41796875 197.09197998046875 9552.607421875 197.1158905029297 6796.38330078125 197.15089416503906 10889.7099609375 197.21218872070312 10668.5576171875 197.23211669921875 4664.76220703125 197.2925262451172 6137.826171875 198.9210662841797 7370.46875 199.723388671875 10964.5927734375 201.11302185058594 10081.8359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676858 PEPMASS=403.233978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep2_190413221133.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676858 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676858 SCANS=1197 105.99161529541016 4125.79296875 117.14025115966797 4326.85107421875 131.1248779296875 3736.686767578125 131.3293914794922 6381.19482421875 131.87554931640625 4189.6015625 131.89309692382812 6753.55517578125 131.9043731689453 6099.3349609375 131.9198455810547 4916.4990234375 131.9363250732422 14139.0537109375 131.96693420410156 6253.51513671875 131.9800567626953 4347.19970703125 131.98968505859375 6836.0 132.00270080566406 6580.8916015625 132.03810119628906 6706.03662109375 132.04647827148438 5480.50927734375 132.45877075195312 3691.799560546875 138.22157287597656 3604.23046875 138.42237854003906 4234.328125 139.1141357421875 10962.7119140625 142.9727325439453 3895.604248046875 167.1033935546875 4929.6142578125 171.17872619628906 4160.34375 191.96653747558594 4532.4560546875 192.44664001464844 8082.86962890625 197.04937744140625 8353.1474609375 197.07737731933594 10919.0927734375 197.13174438476562 6783.51708984375 197.19541931152344 9133.9189453125 197.2223663330078 4737.2841796875 197.2416229248047 5780.66259765625 197.2737579345703 7029.99169921875 197.32125854492188 4428.73876953125 197.43650817871094 5245.61181640625 198.91847229003906 6200.35009765625 199.7239532470703 7150.2294921875 201.11309814453125 263835.25 205.005859375 3999.2998046875 217.4912567138672 4090.99169921875 225.17942810058594 4138.4677734375 250.31263732910156 3947.6513671875 261.105224609375 6449.22509765625 271.37872314453125 10307.521484375 273.61126708984375 4497.603515625 283.8624267578125 13053.732421875 302.0242614746094 4387.7255859375 325.6955871582031 4613.19970703125 325.7767028808594 4292.5615234375 325.87261962890625 6472.37353515625 325.98150634765625 5660.75048828125 326.1556396484375 4058.256103515625 340.885986328125 4723.81787109375 341.0055847167969 23951.029296875 341.04779052734375 6655.38427734375 343.92047119140625 4358.13671875 349.3434753417969 4208.35888671875 354.45538330078125 12863.59375 394.8514404296875 4115.7294921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676859 PEPMASS=425.216095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep2_190413221133.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676859 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676859 SCANS=1194 106.98018646240234 3579.121826171875 110.69092559814453 3808.806884765625 131.3257598876953 5589.30029296875 131.8529815673828 4602.39599609375 131.8889923095703 5889.03125 131.8979034423828 10919.220703125 131.9145965576172 5677.90966796875 131.9388427734375 6216.26318359375 131.96676635742188 6439.18798828125 131.98516845703125 7470.4140625 132.019287109375 10377.255859375 132.06275939941406 7442.0869140625 132.76377868652344 4038.245849609375 141.46531677246094 3870.82763671875 167.1030731201172 3779.667236328125 167.11032104492188 3960.69189453125 182.9649200439453 3312.393310546875 183.93115234375 4042.65185546875 192.4397735595703 4877.7724609375 195.0999298095703 8687.69921875 197.00479125976562 7935.1396484375 197.0247802734375 10980.150390625 197.08554077148438 6584.53955078125 197.10610961914062 13794.271484375 197.12445068359375 6530.39599609375 197.16787719726562 10266.765625 197.22523498535156 7664.84423828125 197.29556274414062 5695.09765625 197.31236267089844 6582.560546875 198.98037719726562 3466.12451171875 199.72361755371094 10352.4609375 206.29811096191406 5878.4326171875 222.83724975585938 5501.3046875 222.84771728515625 5538.39697265625 222.8673553466797 7854.5302734375 222.875732421875 5339.44189453125 222.8875732421875 7005.84423828125 222.89793395996094 6499.78271484375 222.9185333251953 10990.4609375 222.93685913085938 6918.7763671875 222.94833374023438 10799.3154296875 222.9564666748047 8737.484375 222.96766662597656 10165.697265625 222.9779052734375 11701.609375 222.98719787597656 11036.5009765625 222.9983673095703 14834.8798828125 223.0076904296875 14760.0791015625 223.01797485351562 16163.021484375 223.0284423828125 20313.32421875 223.03807067871094 19901.21484375 223.04808044433594 21331.46484375 223.0576934814453 20036.4609375 223.09512329101562 4047723.0 223.13067626953125 14446.7802734375 223.13926696777344 24176.5078125 223.14637756347656 18382.90234375 223.15872192382812 19386.740234375 223.16920471191406 18702.716796875 223.18992614746094 17676.109375 223.20968627929688 12893.7138671875 223.2186279296875 9891.611328125 223.22930908203125 9700.6484375 223.23895263671875 8536.90234375 223.25001525878906 8934.2890625 223.25851440429688 7230.1611328125 223.2703857421875 8374.99609375 223.2909393310547 8884.94140625 223.32080078125 6291.88623046875 238.44825744628906 4136.8798828125 261.097412109375 8422.224609375 271.3707275390625 11399.642578125 280.07354736328125 4821.8759765625 281.4822998046875 4666.04833984375 282.25482177734375 5087.40625 282.524658203125 5127.384765625 283.86358642578125 16612.13671875 325.64398193359375 5138.8193359375 325.8084411621094 9024.220703125 325.9482116699219 5155.96240234375 326.00079345703125 5013.765625 332.6036071777344 4084.47265625 341.0327453613281 31105.365234375 341.1396484375 4688.74169921875 349.32659912109375 5805.287109375 354.443603515625 9041.9736328125 360.47760009765625 4516.8486328125 405.8932189941406 3969.020751953125 407.1932678222656 49759.828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676860 PEPMASS=201.113297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep3_190413222736.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676860 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676860 SCANS=1209 55.24201583862305 69913.5703125 55.2457275390625 109900.1796875 55.24852752685547 103258.5 55.254486083984375 178831.828125 55.25762176513672 282332.15625 55.260555267333984 257765.890625 55.26455307006836 101836.890625 55.266990661621094 312296.84375 55.269287109375 540859.5 55.27191925048828 269380.9375 55.27653121948242 261060.453125 55.280738830566406 469712.15625 55.284725189208984 344255.59375 55.28944778442383 232398.328125 55.290443420410156 232767.484375 55.29361343383789 340984.5625 55.297061920166016 163862.765625 55.29936218261719 176908.328125 55.30099868774414 103841.046875 55.30555725097656 160222.234375 55.30819320678711 216960.046875 55.310298919677734 110024.640625 55.31533432006836 112029.671875 55.32082748413086 344662.21875 55.327247619628906 152575.359375 55.332786560058594 321094.34375 55.33713150024414 68931.296875 55.33902359008789 84895.5234375 55.3448486328125 253741.421875 55.35689926147461 209429.9375 55.36867904663086 108824.6171875 55.38056564331055 110277.078125 57.03485870361328 130560.1875 61.44816970825195 69499.3203125 70.14868927001953 75498.6875 70.96952819824219 111542.875 70.97354125976562 118613.2578125 70.97915649414062 86089.453125 70.98654174804688 335616.8125 70.99034881591797 229244.234375 70.99630737304688 205019.75 71.00341033935547 263574.71875 71.01010131835938 183310.90625 71.01525115966797 167200.375 71.01720428466797 164413.40625 71.02197265625 202573.484375 71.02970886230469 93969.3671875 71.03784942626953 104601.6875 71.04407501220703 198019.828125 71.04598999023438 193343.765625 71.06137084960938 233309.09375 71.07022857666016 110129.5 71.07921600341797 141155.34375 71.0962905883789 129182.1015625 71.13125610351562 70868.0859375 79.82905578613281 84113.421875 85.23556518554688 85925.8359375 85.24842071533203 211498.75 85.5767822265625 71998.5 87.50346374511719 71982.8828125 88.0720443725586 64832.64453125 94.48152923583984 72997.1796875 94.50178527832031 171863.546875 94.50736999511719 191274.28125 94.5160903930664 196688.640625 94.5288314819336 130730.4921875 94.53886413574219 175240.671875 94.54460906982422 109473.3359375 94.54911041259766 119692.65625 94.55648803710938 87624.984375 94.56755065917969 118551.6953125 94.59302520751953 184727.484375 94.6189193725586 153353.9375 94.64533996582031 95583.7734375 111.08161163330078 405220.25 117.78068542480469 70845.8359375 131.308837890625 122022.703125 131.98573303222656 158954.265625 131.9990692138672 101747.2421875 132.0086669921875 122405.15625 132.0286865234375 185634.6875 132.04995727539062 92645.8046875 132.083740234375 162819.875 132.10043334960938 111259.4609375 132.11378479003906 97777.5 132.12698364257812 125941.5234375 135.94017028808594 77132.1875 138.6391143798828 112844.875 138.86720275878906 71110.296875 138.87327575683594 116986.9296875 138.88217163085938 113088.875 138.88839721679688 93698.0546875 138.89337158203125 75923.40625 138.91136169433594 83233.03125 138.91758728027344 110872.6171875 138.9231414794922 108086.7265625 138.93186950683594 126756.5703125 138.94244384765625 167576.71875 138.96163940429688 147534.46875 138.97219848632812 184188.46875 138.98143005371094 227898.140625 138.98773193359375 152815.171875 138.99449157714844 129043.1640625 139.0017547607422 193827.921875 139.0120391845703 208628.46875 139.02098083496094 246178.34375 139.02708435058594 253513.53125 139.03305053710938 220062.390625 139.03726196289062 240754.125 139.04653930664062 310293.28125 139.0564727783203 405636.03125 139.06581115722656 414802.5625 139.07164001464844 511147.25 139.08151245117188 672842.125 139.0869903564453 602808.5625 139.0941619873047 593828.375 139.11297607421875 123732232.0 139.13568115234375 737277.1875 139.14134216308594 580143.375 139.14642333984375 512639.96875 139.15576171875 399197.34375 139.16526794433594 446487.75 139.1750946044922 339368.40625 139.1847686767578 261000.796875 139.19033813476562 271572.65625 139.19615173339844 220311.625 139.20201110839844 191820.203125 139.2101287841797 217187.890625 139.21998596191406 234857.75 139.22926330566406 215418.0625 139.24005126953125 152273.0 139.24986267089844 178974.53125 139.25924682617188 165913.40625 139.26927185058594 159547.328125 139.2796173095703 119093.875 139.28912353515625 94483.53125 139.29974365234375 106531.4609375 139.30526733398438 97636.5078125 139.3121795654297 79279.328125 139.31907653808594 100227.5859375 139.32513427734375 80605.4296875 139.3330841064453 74786.8671875 139.34437561035156 83737.21875 139.3543701171875 80127.3515625 139.36314392089844 72929.8203125 139.36936950683594 95614.796875 143.5180206298828 89931.9375 157.12330627441406 426347.3125 183.04176330566406 73270.0078125 183.0471954345703 133482.625 183.05625915527344 97583.8828125 183.06222534179688 163332.96875 183.0708465576172 115542.0234375 183.076904296875 135601.078125 183.10276794433594 26603662.0 183.1370086669922 176921.71875 183.1593780517578 132742.5625 192.4137420654297 110466.234375 197.16232299804688 149079.59375 197.18031311035156 155137.140625 197.21751403808594 236525.390625 197.2589569091797 151078.3125 197.31866455078125 177689.78125 197.3463897705078 113558.75 197.3977508544922 116981.078125 198.91061401367188 122110.375 199.7106170654297 176363.234375 201.11338806152344 222479.828125 206.2892608642578 114630.875 END IONS BEGIN IONS TITLE=CCMSLIB00006676861 PEPMASS=403.234039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep3_190413222736.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676861 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676861 SCANS=1216 108.68439483642578 3461.999267578125 116.54641723632812 4241.31005859375 131.3304901123047 3509.713623046875 131.34298706054688 4285.39306640625 131.99171447753906 8412.451171875 132.00051879882812 8937.390625 132.04794311523438 5714.77294921875 132.05435180664062 7344.53515625 132.07945251464844 6166.10107421875 132.1055908203125 6189.89208984375 132.1498260498047 6129.15234375 132.51905822753906 4184.53955078125 154.29696655273438 3849.341796875 167.0572052001953 3653.271728515625 167.0925750732422 4399.10693359375 173.66566467285156 4059.78173828125 192.43035888671875 4155.02880859375 197.16195678710938 11257.7529296875 197.24603271484375 11116.5732421875 197.30569458007812 6090.64599609375 197.34121704101562 7406.71630859375 197.3577880859375 9098.7421875 197.38455200195312 3839.426025390625 197.41952514648438 6367.70361328125 197.43948364257812 6516.79150390625 197.46609497070312 4405.92236328125 197.5194854736328 4273.0234375 198.90789794921875 6151.45166015625 199.71128845214844 9082.5908203125 201.11314392089844 53614.5625 210.4336700439453 3764.0263671875 214.41287231445312 3416.8193359375 227.14031982421875 4321.69970703125 261.0814514160156 8177.65625 271.35272216796875 4748.1494140625 271.3682861328125 7094.62451171875 271.390380859375 4590.56298828125 280.9049072265625 5467.21728515625 281.4485168457031 4222.58056640625 283.8642578125 10909.2568359375 286.67041015625 5328.28076171875 298.43438720703125 3891.885009765625 301.6341247558594 4547.1357421875 325.8709411621094 4328.32958984375 325.89495849609375 4468.02001953125 326.0377197265625 5698.32080078125 326.0692138671875 5965.41650390625 340.9683532714844 6187.26123046875 341.01507568359375 31995.580078125 341.119140625 6384.79931640625 354.4134521484375 6259.705078125 354.4400634765625 8106.603515625 387.5781555175781 4986.88427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676862 PEPMASS=425.215271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_plasma_neg_rep3_190413222736.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676862 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676862 SCANS=1204 111.41342163085938 4046.619873046875 114.81623077392578 3918.78515625 123.77986907958984 5129.57080078125 131.2438201904297 4145.93798828125 131.32347106933594 5301.6728515625 131.9928741455078 7384.51318359375 132.00021362304688 8522.4296875 132.0186309814453 6205.30859375 132.02969360351562 6646.55078125 132.04095458984375 4497.0712890625 132.0550994873047 5912.3505859375 132.06997680664062 8664.7734375 132.08656311035156 5651.18359375 132.09786987304688 3953.6103515625 132.14585876464844 4287.505859375 132.18057250976562 4040.026611328125 155.10743713378906 6894.8515625 173.67361450195312 5858.76220703125 179.071533203125 4704.36767578125 192.43701171875 5231.1728515625 195.09864807128906 5023.32958984375 197.00877380371094 3922.10302734375 197.0803985595703 4341.41845703125 197.1450958251953 6651.15576171875 197.16551208496094 12516.0048828125 197.1986083984375 8375.548828125 197.22377014160156 4060.433349609375 197.2430877685547 9551.060546875 197.26361083984375 5575.0078125 197.281982421875 9546.3837890625 197.32984924316406 10722.2333984375 197.38938903808594 3829.078125 197.41244506835938 10928.0439453125 197.5720977783203 7014.17822265625 198.90802001953125 6707.99072265625 199.71156311035156 10648.6943359375 220.89157104492188 3928.3720703125 220.90493774414062 3403.12548828125 222.80809020996094 6158.5791015625 222.8174591064453 5248.99853515625 222.83766174316406 4664.0087890625 222.84512329101562 4709.63330078125 222.88819885253906 6737.82568359375 222.91766357421875 6565.158203125 222.92897033691406 7162.13818359375 222.94802856445312 9003.9267578125 222.95822143554688 9030.3740234375 222.97781372070312 8970.8505859375 222.98876953125 11316.291015625 223.00877380371094 13599.876953125 223.016357421875 11261.8095703125 223.02850341796875 16512.451171875 223.0380096435547 16413.666015625 223.04864501953125 19246.646484375 223.09519958496094 3399218.25 223.13096618652344 17192.07421875 223.1490936279297 18848.52734375 223.15858459472656 16265.6552734375 223.1695098876953 15879.12109375 223.1900177001953 14303.05859375 223.21022033691406 12368.427734375 223.22952270507812 7893.78271484375 223.23980712890625 7679.4033203125 223.24761962890625 5950.22216796875 223.2599334716797 6498.23388671875 223.26918029785156 5517.4423828125 223.28041076660156 5686.35107421875 223.43310546875 4085.215576171875 241.0914764404297 5200.84716796875 261.0832214355469 9552.1689453125 271.3679504394531 13493.4873046875 279.407958984375 4974.93798828125 281.1044616699219 4115.63525390625 282.5539855957031 3850.330078125 283.8641662597656 12420.5966796875 325.8766784667969 6525.2724609375 325.8993225097656 5235.16015625 326.03240966796875 5857.8671875 329.4530944824219 4299.84912109375 341.0361022949219 27189.9453125 354.4393310546875 15775.78125 407.19287109375 50375.41796875 429.2160949707031 4045.88037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676863 PEPMASS=201.11322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep1_190413123441.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676863 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676863 SCANS=1302 52.39308166503906 4655.61669921875 54.522003173828125 5066.73193359375 54.524497985839844 6316.6044921875 54.530860900878906 13810.34765625 54.53361129760742 16650.09375 54.53662109375 16504.7109375 54.542442321777344 23680.724609375 54.54495620727539 21549.6484375 54.548736572265625 20128.9765625 54.5538444519043 16593.728515625 54.55825424194336 14760.314453125 54.562252044677734 18765.298828125 54.565025329589844 11866.4892578125 54.568580627441406 21296.1796875 54.57169723510742 19685.59765625 54.57488250732422 13470.939453125 54.57731628417969 8657.2060546875 54.57994842529297 14710.8671875 54.583648681640625 22334.533203125 54.588802337646484 8563.69921875 54.59138870239258 7429.06201171875 54.595306396484375 18386.76171875 54.601253509521484 10124.7158203125 54.608070373535156 12118.1904296875 54.61081314086914 7930.83349609375 54.6129150390625 6404.4912109375 54.6137809753418 6172.30078125 54.620426177978516 16198.12109375 54.62239456176758 8683.7666015625 54.62578201293945 4988.7041015625 54.628665924072266 7411.14208984375 54.63203048706055 12061.556640625 54.634033203125 8562.890625 54.637672424316406 5656.83837890625 54.64379119873047 8577.732421875 54.64598846435547 6026.2353515625 54.65545654296875 5616.5009765625 54.65788650512695 4945.24365234375 54.6673698425293 4485.55078125 70.03803253173828 7063.27783203125 70.04202270507812 8057.68359375 70.04620361328125 4402.3427734375 70.05211639404297 6614.47802734375 70.05487823486328 12196.140625 70.05900573730469 16254.2412109375 70.06400299072266 14094.6708984375 70.0693130493164 8641.55078125 70.07511901855469 8366.166015625 70.08074951171875 11603.7724609375 70.08639526367188 10959.923828125 70.09034729003906 15234.4599609375 70.09788513183594 6652.58447265625 70.10205078125 5932.41552734375 70.10542297363281 6151.91552734375 70.11097717285156 11106.9560546875 70.11944580078125 7807.9931640625 70.12416076660156 6462.55908203125 70.12981414794922 11718.806640625 70.13642883300781 5267.845703125 70.14208221435547 5411.0576171875 70.14781188964844 5480.41162109375 70.1531982421875 5971.056640625 70.16011047363281 4948.412109375 70.16529846191406 7835.97021484375 70.17716979980469 4424.861328125 70.18145751953125 4418.32763671875 70.19527435302734 3505.186279296875 85.28236389160156 6046.0458984375 85.28915405273438 11223.599609375 85.30208587646484 6126.5068359375 93.23824310302734 3564.46533203125 93.26486206054688 10747.10546875 93.27220916748047 10068.013671875 93.27764892578125 6099.4560546875 93.28369140625 4666.67822265625 93.29142761230469 5734.81494140625 93.30228424072266 9412.998046875 93.30908966064453 5244.64453125 93.31407165527344 6594.48046875 93.33140563964844 7270.8681640625 93.339111328125 4612.74853515625 93.34623718261719 6166.1650390625 93.35572052001953 4899.95947265625 93.36083984375 5173.2890625 93.37953186035156 8039.060546875 93.39468383789062 3776.88623046875 93.40591430664062 6658.74560546875 93.43031311035156 5416.916015625 110.8907699584961 3640.79638671875 111.08187103271484 25793.732421875 114.93160247802734 3584.25634765625 122.08252716064453 3190.864501953125 130.26806640625 6415.658203125 130.27694702148438 6003.1884765625 130.29893493652344 5628.55810546875 130.3115997314453 11300.2412109375 130.34396362304688 6477.91162109375 130.36227416992188 8301.1845703125 130.38206481933594 4843.38671875 130.40794372558594 5333.4814453125 130.42315673828125 5599.11669921875 130.43597412109375 5188.0654296875 130.45240783691406 4082.250244140625 131.3257293701172 5085.0830078125 138.6387481689453 7715.677734375 138.853271484375 4061.604248046875 138.86830139160156 4978.7138671875 138.89707946777344 5745.0986328125 138.90318298339844 5126.7060546875 138.9128875732422 6458.791015625 138.9234619140625 4988.71826171875 138.93206787109375 5150.93798828125 138.93760681152344 6629.71728515625 138.94725036621094 9466.2470703125 138.95321655273438 6363.80517578125 138.961181640625 8458.7646484375 138.972412109375 11528.064453125 138.9812469482422 9763.56640625 138.98748779296875 10628.5517578125 138.99205017089844 11175.4482421875 139.00209045410156 10806.4541015625 139.01712036132812 12741.7353515625 139.0229949951172 11750.5732421875 139.0316619873047 18444.912109375 139.03775024414062 14292.107421875 139.04647827148438 22331.048828125 139.05641174316406 22537.1171875 139.06283569335938 21627.421875 139.0764617919922 35612.8828125 139.0865020751953 39810.66015625 139.09510803222656 43769.171875 139.1129608154297 7534975.5 139.13491821289062 45407.32421875 139.1456298828125 38134.109375 139.15444946289062 26873.91015625 139.1604461669922 24143.853515625 139.16578674316406 21066.021484375 139.1709747314453 19080.82421875 139.17556762695312 20689.626953125 139.18475341796875 19888.64453125 139.19052124023438 17708.787109375 139.1997528076172 13585.296875 139.21038818359375 11938.9970703125 139.21533203125 11360.6357421875 139.22039794921875 10470.650390625 139.22964477539062 10599.6171875 139.23529052734375 10395.3662109375 139.24322509765625 7217.607421875 139.24969482421875 10021.537109375 139.25595092773438 6866.71240234375 139.2635040283203 6433.4296875 139.2700958251953 7545.20458984375 139.27496337890625 6188.37548828125 139.28004455566406 6262.52197265625 139.28939819335938 6770.50634765625 139.29949951171875 6015.3623046875 139.3050994873047 5983.8046875 139.314453125 5233.94384765625 139.32077026367188 5279.763671875 139.32455444335938 5771.15576171875 139.35101318359375 3670.467529296875 139.3545684814453 4250.1162109375 139.36441040039062 4012.2275390625 143.62835693359375 4385.16455078125 157.12355041503906 23455.29296875 167.17025756835938 6049.5625 173.67543029785156 7043.3359375 183.04054260253906 5423.35888671875 183.04747009277344 7394.93798828125 183.06277465820312 8314.5 183.07017517089844 8728.15234375 183.07704162597656 8074.1591796875 183.10276794433594 1615998.5 183.12998962402344 9825.3193359375 183.13780212402344 7592.037109375 183.14453125 9928.08203125 183.1681365966797 4701.98046875 183.1743927001953 6285.3212890625 191.08584594726562 6423.90234375 191.1011505126953 8752.9970703125 191.11143493652344 7122.00048828125 191.1251220703125 7926.5400390625 191.13546752929688 6828.73681640625 192.4403076171875 4684.2841796875 194.5742645263672 6015.1474609375 194.59024047851562 7154.60546875 194.63143920898438 9628.080078125 194.65406799316406 7686.01318359375 194.66806030273438 6126.6240234375 194.6948699951172 6100.25927734375 194.7125701904297 9564.0009765625 194.74557495117188 6983.68017578125 194.76412963867188 6810.54638671875 194.78305053710938 5782.84716796875 194.83270263671875 5897.03125 194.83859252929688 5870.88818359375 194.85745239257812 5292.22802734375 194.9048614501953 4511.23486328125 194.93553161621094 5635.4501953125 199.84976196289062 7572.486328125 201.11329650878906 14183.666015625 206.3856658935547 4738.16943359375 214.41148376464844 4124.4287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676864 PEPMASS=403.23349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep1_190413123441.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676864 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676864 SCANS=1311 103.88166809082031 3369.348388671875 108.17383575439453 4278.11767578125 112.30615234375 4064.766845703125 130.28323364257812 3938.55224609375 130.29681396484375 5314.861328125 130.30589294433594 7851.5703125 130.32791137695312 6895.70751953125 130.345703125 8359.767578125 130.364990234375 5948.48681640625 130.38528442382812 7525.3232421875 130.39581298828125 3949.904052734375 130.44288635253906 6110.2685546875 130.44923400878906 4470.63720703125 130.49440002441406 4397.7890625 139.11277770996094 16975.3359375 154.41351318359375 4090.2958984375 157.8189697265625 4436.3603515625 158.6943817138672 4070.346923828125 160.01377868652344 3605.68505859375 175.99713134765625 4016.671142578125 180.4307098388672 4305.16455078125 191.08245849609375 9797.2451171875 191.10520935058594 15502.91015625 191.1218719482422 16431.755859375 191.14195251464844 8824.341796875 192.4086151123047 7082.671875 192.42010498046875 3404.609130859375 192.9793243408203 4248.36572265625 194.61489868164062 5107.2041015625 194.63270568847656 6461.904296875 194.65570068359375 5284.46923828125 194.6824951171875 9142.767578125 194.7080841064453 10629.2421875 194.75360107421875 8181.0517578125 194.77200317382812 7255.35888671875 194.80111694335938 8075.58056640625 194.86471557617188 6494.0927734375 194.8813934326172 7554.2412109375 199.03594970703125 5675.86181640625 199.84962463378906 8924.7314453125 199.93284606933594 4336.4453125 201.11294555664062 394822.40625 206.37583923339844 7758.3994140625 212.66909790039062 4650.06494140625 227.58106994628906 4185.203125 239.26368713378906 4582.61279296875 246.97994995117188 3868.475341796875 261.1966857910156 7191.21826171875 270.9073486328125 5041.728515625 271.32330322265625 7344.05029296875 271.3489074707031 4911.412109375 271.49603271484375 4417.61669921875 283.8646240234375 18578.298828125 308.4339294433594 4370.68603515625 321.7273254394531 4176.349609375 321.7986755371094 4871.8642578125 321.904541015625 5304.3720703125 322.0158386230469 5674.87255859375 322.04693603515625 4316.94189453125 322.1768493652344 4356.1201171875 341.1464538574219 11466.564453125 341.2012939453125 23687.884765625 341.2567138671875 6366.970703125 341.3117980957031 5001.740234375 344.7158508300781 4495.30029296875 354.38323974609375 10881.9853515625 382.4983215332031 3998.70458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676865 PEPMASS=425.215973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep1_190413123441.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676865 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676865 SCANS=1314 130.2835235595703 4857.89501953125 130.2975616455078 9022.3154296875 130.32369995117188 7709.25341796875 130.33314514160156 7320.32861328125 130.36595153808594 4694.185546875 130.37998962402344 9795.974609375 130.42379760742188 5391.70703125 141.47561645507812 5566.22900390625 153.57672119140625 4421.7099609375 157.66331481933594 4188.15625 177.09054565429688 5083.51513671875 192.41717529296875 5328.1650390625 194.6143035888672 7754.234375 194.6339569091797 10305.99609375 194.6689453125 9349.541015625 194.68203735351562 5221.1962890625 194.69708251953125 6052.2958984375 194.716064453125 8373.357421875 194.74476623535156 12466.8642578125 194.7672576904297 5127.32080078125 194.79270935058594 10835.34765625 194.84921264648438 7210.79736328125 194.86949157714844 8230.7685546875 195.10023498535156 10437.6435546875 199.03338623046875 6908.7978515625 199.8503875732422 7996.63623046875 206.38067626953125 7424.708984375 222.83743286132812 3979.274658203125 222.8446807861328 3943.416259765625 222.89768981933594 6860.8701171875 222.90652465820312 5989.71044921875 222.9170684814453 6440.1015625 222.92745971679688 7496.05712890625 222.93800354003906 7990.8623046875 222.94749450683594 7789.3837890625 222.95811462402344 11116.345703125 222.9650421142578 8959.5478515625 222.97853088378906 13447.0234375 222.98562622070312 9594.998046875 222.99819946289062 13678.7607421875 223.00718688964844 12625.00390625 223.01864624023438 18917.259765625 223.02755737304688 16385.697265625 223.0377197265625 17571.25390625 223.04830932617188 22855.767578125 223.0582733154297 21259.337890625 223.094970703125 3771886.0 223.1293487548828 15341.455078125 223.13809204101562 18685.26953125 223.1489715576172 21917.173828125 223.15895080566406 19726.126953125 223.16781616210938 15061.6591796875 223.17849731445312 13641.2783203125 223.188720703125 12702.6650390625 223.1996612548828 14701.173828125 223.2081756591797 10361.193359375 223.21856689453125 8938.9755859375 223.22976684570312 10098.7607421875 223.23849487304688 7570.0185546875 223.2502899169922 10015.859375 223.27061462402344 9677.78515625 223.28848266601562 4627.81982421875 223.30044555664062 6918.56396484375 223.30987548828125 5406.99853515625 226.73870849609375 4078.3466796875 241.0943145751953 5170.97119140625 255.3275604248047 4456.53564453125 260.2061462402344 4033.9482421875 261.1988220214844 6938.7763671875 271.3431701660156 7615.90087890625 283.8630065917969 18600.357421875 321.7264404296875 5524.1220703125 341.1900634765625 26020.47265625 343.07427978515625 3730.2431640625 354.37939453125 6437.47265625 354.4200134277344 8039.7353515625 366.48046875 4135.63818359375 375.4527282714844 3732.71337890625 398.80975341796875 3755.26171875 407.1927795410156 49078.49609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676866 PEPMASS=201.113144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep2_190413124746.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676866 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676866 SCANS=1328 54.469459533691406 5014.47998046875 54.471397399902344 4919.56689453125 54.478660583496094 5240.91455078125 54.481719970703125 16266.23046875 54.483306884765625 14540.044921875 54.48527145385742 14640.6044921875 54.48789978027344 10114.033203125 54.48978805541992 7187.93359375 54.49392318725586 28776.421875 54.4993782043457 16081.701171875 54.502933502197266 12250.1455078125 54.50632095336914 15308.2783203125 54.51150894165039 29543.896484375 54.51416778564453 18638.59375 54.517494201660156 13153.7373046875 54.521968841552734 11177.298828125 54.52427291870117 13686.240234375 54.527259826660156 24295.01171875 54.53084945678711 11727.92578125 54.53456497192383 9295.6328125 54.53886413574219 7905.07958984375 54.54636764526367 11048.9091796875 54.55086135864258 11425.2373046875 54.55379867553711 6586.884765625 54.55818557739258 11744.9658203125 54.562889099121094 12535.7353515625 54.56983947753906 10651.04296875 54.574310302734375 10558.515625 54.58143997192383 6093.181640625 54.58586883544922 6502.53466796875 54.593353271484375 5096.75341796875 54.594573974609375 5353.22802734375 54.59743881225586 5550.1279296875 54.600196838378906 4737.01123046875 54.60905456542969 4380.4501953125 54.61231994628906 4197.5322265625 57.0348014831543 6156.95263671875 58.19582748413086 4151.96337890625 61.52396774291992 3656.556640625 69.9642333984375 4909.4482421875 69.97772979736328 6690.6376953125 69.98138427734375 6221.7890625 69.98920440673828 10706.369140625 69.99295043945312 19950.033203125 69.99759674072266 9505.109375 70.0032730102539 8142.25244140625 70.01111602783203 13093.3876953125 70.01622009277344 15847.69140625 70.02212524414062 5761.47021484375 70.0253677368164 4317.796875 70.03084564208984 13062.9892578125 70.03809356689453 13205.76171875 70.04977416992188 9346.173828125 70.06810760498047 11486.36328125 70.0728988647461 5949.12353515625 70.08565521240234 8628.0302734375 70.08920288085938 6001.02685546875 70.10265350341797 7355.92138671875 70.10607147216797 4851.84130859375 70.11935424804688 4240.0458984375 70.121826171875 4117.6142578125 85.30372619628906 14811.796875 87.17687225341797 4329.9765625 87.2237319946289 4603.767578125 88.37109375 3885.792236328125 93.15796661376953 4167.0908203125 93.17781829833984 9177.9619140625 93.18397521972656 11015.4140625 93.19512939453125 4740.6650390625 93.20626831054688 10089.74609375 93.21495819091797 8677.587890625 93.22673034667969 4040.846923828125 93.23649597167969 12556.2607421875 93.24735260009766 5202.6357421875 93.26175689697266 4075.821044921875 93.26775360107422 10936.962890625 93.29447937011719 8694.9150390625 93.32083129882812 7558.55615234375 93.3742904663086 5994.794921875 95.13631439208984 3907.16845703125 99.16597747802734 3620.517822265625 102.7706298828125 4304.544921875 111.08206939697266 28246.15234375 117.79431915283203 3996.0185546875 126.827392578125 4399.21923828125 128.20791625976562 4486.306640625 130.13705444335938 8826.5556640625 130.14561462402344 3275.510009765625 130.1605224609375 8389.8798828125 130.1696014404297 5611.322265625 130.17904663085938 11333.673828125 130.2052001953125 7365.68017578125 130.21922302246094 8026.8330078125 130.24169921875 4070.974609375 130.27589416503906 7039.51318359375 130.31053161621094 5942.2802734375 130.3197021484375 6098.36767578125 131.31472778320312 4121.4208984375 133.09881591796875 3849.65185546875 133.11997985839844 4427.5595703125 138.63999938964844 8618.8798828125 138.87240600585938 4209.982421875 138.87838745117188 4927.15087890625 138.90664672851562 3633.661376953125 138.91282653808594 6815.4267578125 138.92291259765625 5350.6640625 138.93255615234375 6114.53466796875 138.94183349609375 9390.541015625 138.94857788085938 5261.4150390625 138.95745849609375 10788.908203125 138.97702026367188 12489.431640625 138.98648071289062 8712.998046875 138.9922637939453 10935.2666015625 139.00181579589844 10593.37890625 139.00836181640625 8419.1875 139.01699829101562 11802.8251953125 139.02645874023438 14724.6396484375 139.0325469970703 12571.6728515625 139.04165649414062 23497.552734375 139.0509490966797 19965.97265625 139.05801391601562 17790.853515625 139.06700134277344 24372.0859375 139.07176208496094 28891.443359375 139.08151245117188 33019.59765625 139.0911102294922 38114.46875 139.0961151123047 36777.72265625 139.11306762695312 6653941.5 139.13246154785156 30928.384765625 139.14035034179688 34464.13671875 139.14706420898438 27937.212890625 139.1507110595703 31611.275390625 139.1564178466797 21897.71875 139.16122436523438 19857.90234375 139.1657257080078 19531.23828125 139.17138671875 16333.3828125 139.18051147460938 21312.423828125 139.189453125 13536.318359375 139.19540405273438 13634.0224609375 139.20497131347656 12922.7255859375 139.21084594726562 10599.2490234375 139.21603393554688 8976.6142578125 139.2207794189453 8723.7412109375 139.22573852539062 8572.216796875 139.2306365966797 8880.703125 139.23597717285156 8813.66015625 139.2401885986328 9378.03515625 139.24560546875 7272.04931640625 139.2547607421875 9004.8134765625 139.26463317871094 11748.7041015625 139.27491760253906 6386.11279296875 139.28945922851562 7307.37060546875 139.2995147705078 7121.8291015625 139.31419372558594 5210.646484375 139.32281494140625 3856.68212890625 139.3293914794922 8363.91015625 139.34947204589844 4908.9169921875 141.46726989746094 4409.84814453125 157.12330627441406 20738.443359375 173.67974853515625 4449.28564453125 183.05612182617188 5127.50146484375 183.06272888183594 7466.62744140625 183.06976318359375 10120.8798828125 183.1028594970703 1467112.25 183.1309356689453 5327.35693359375 183.13876342773438 7031.16796875 183.14430236816406 11267.111328125 184.6472930908203 4950.958984375 190.3802490234375 4126.927734375 190.9867706298828 4130.0693359375 191.03004455566406 4861.25634765625 191.04498291015625 7433.9169921875 191.1074981689453 38494.1640625 191.18756103515625 7171.1494140625 191.21766662597656 3880.830078125 191.23463439941406 3696.73779296875 192.44467163085938 6668.84814453125 194.4148406982422 9570.25390625 194.45242309570312 11187.3017578125 194.48121643066406 5251.62060546875 194.49708557128906 8064.08251953125 194.56610107421875 7930.17724609375 194.59304809570312 7031.71484375 194.61033630371094 5743.580078125 194.6434326171875 6600.318359375 194.67068481445312 6261.6328125 194.79490661621094 3575.246826171875 199.0520782470703 6858.591796875 199.870849609375 8367.349609375 199.95126342773438 4525.5322265625 201.1143341064453 13997.2587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676867 PEPMASS=403.233643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep2_190413124746.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676867 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676867 SCANS=1314 120.00847625732422 3952.755859375 124.9021224975586 4244.2548828125 130.11648559570312 5654.416015625 130.15737915039062 8906.6201171875 130.2111053466797 9652.845703125 130.2616729736328 5960.7880859375 130.30831909179688 5589.89501953125 134.0198974609375 4050.580322265625 134.7628936767578 4207.07177734375 139.11341857910156 9992.287109375 145.18898010253906 4022.484130859375 155.21275329589844 3847.121826171875 191.086181640625 9398.8359375 191.1124267578125 12705.48828125 191.13516235351562 9619.5849609375 194.3577880859375 3216.1806640625 194.3739776611328 7115.21826171875 194.39305114746094 6965.5380859375 194.4232177734375 12863.7392578125 194.47581481933594 8079.34326171875 194.49801635742188 6654.62451171875 194.51641845703125 7059.80810546875 194.54598999023438 7998.69580078125 194.6050262451172 7135.1298828125 194.64752197265625 6086.3154296875 194.66473388671875 4128.02587890625 194.69403076171875 3256.54443359375 199.0533905029297 6490.65283203125 199.86936950683594 7554.3720703125 201.11305236816406 310905.28125 206.4055938720703 5973.546875 207.5923614501953 3440.64208984375 220.47686767578125 3536.33251953125 239.94102478027344 4813.494140625 261.23040771484375 6879.81103515625 266.93060302734375 3849.945556640625 271.2960510253906 6487.8564453125 271.3769836425781 4611.1787109375 279.8798522949219 4221.89990234375 282.08575439453125 3871.41162109375 282.21270751953125 4397.67431640625 283.86138916015625 17083.009765625 320.8699645996094 4531.4970703125 321.4747009277344 5430.81103515625 321.5237731933594 6830.4970703125 340.9815368652344 5238.08544921875 341.1186218261719 5412.01416015625 341.16339111328125 27310.26171875 341.205322265625 10538.248046875 341.2666931152344 5668.75048828125 354.34283447265625 9196.0791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676868 PEPMASS=425.215118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep2_190413124746.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676868 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676868 SCANS=1307 122.17374420166016 4477.646484375 130.1511688232422 6699.255859375 130.15496826171875 6765.60546875 130.1613311767578 9188.3486328125 130.20135498046875 7988.595703125 130.21205139160156 5029.8154296875 130.2348175048828 5174.03466796875 130.2489776611328 6762.92041015625 130.27426147460938 3500.44482421875 130.48309326171875 3224.80712890625 131.3125 4472.1357421875 148.16346740722656 4627.2529296875 155.10755920410156 6315.08447265625 167.1613311767578 5014.29296875 175.32395935058594 4028.806884765625 192.42483520507812 4460.63232421875 194.40109252929688 7292.3330078125 194.42337036132812 13037.42578125 194.4564666748047 4841.74658203125 194.49468994140625 11134.30078125 194.55372619628906 8348.6640625 194.58230590820312 10421.73046875 194.60284423828125 7339.40771484375 194.63143920898438 7657.15966796875 194.6610565185547 8900.01953125 194.71298217773438 6147.78955078125 194.74063110351562 5426.02978515625 195.1002197265625 12915.037109375 199.05133056640625 5713.7880859375 199.868408203125 9441.0078125 205.4977264404297 3909.395751953125 206.3961181640625 4231.64404296875 222.90806579589844 10286.376953125 222.9280242919922 10058.3154296875 222.93621826171875 7588.66455078125 222.94842529296875 11125.95703125 222.96852111816406 12489.0048828125 222.98855590820312 15663.0732421875 222.99609375 12037.9599609375 223.0087127685547 18369.7109375 223.01573181152344 14105.10546875 223.0290985107422 24618.689453125 223.0487823486328 28649.701171875 223.0581512451172 24006.263671875 223.09506225585938 4149909.0 223.12973022460938 14144.5546875 223.1383819580078 20796.84765625 223.1495361328125 27812.052734375 223.16944885253906 20273.75 223.17767333984375 14882.6337890625 223.18951416015625 16014.7275390625 223.1972198486328 11517.3623046875 223.20968627929688 14696.845703125 223.21910095214844 11352.6376953125 223.22813415527344 9144.01953125 223.24005126953125 10861.1328125 223.2474822998047 7580.8046875 223.2600555419922 9395.0732421875 223.26966857910156 7569.82666015625 223.27838134765625 6311.1259765625 223.2906036376953 8533.3095703125 223.3106231689453 7552.30810546875 223.31991577148438 5520.38525390625 223.33090209960938 5714.640625 241.0947265625 9173.859375 269.2238464355469 3844.35107421875 270.43377685546875 4896.3447265625 271.3479309082031 9419.0908203125 278.3143310546875 4276.158203125 283.63470458984375 4158.71923828125 283.8634948730469 15976.052734375 308.7388916015625 4614.46435546875 321.3133850097656 4321.91650390625 321.3503112792969 9473.1025390625 321.51043701171875 5441.44189453125 321.68341064453125 5422.23828125 341.1839904785156 27069.126953125 341.2916564941406 5983.30615234375 354.413818359375 12406.2822265625 407.1932067871094 50451.47265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676869 PEPMASS=201.113098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep3_190413130051.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676869 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676869 SCANS=1315 54.4033088684082 110252.2421875 54.40632247924805 110128.390625 54.41223907470703 143592.875 54.4149284362793 290874.15625 54.41826248168945 322957.6875 54.42082214355469 328465.46875 54.426326751708984 449625.75 54.4309196472168 459725.21875 54.43584060668945 263122.78125 54.43716049194336 250149.984375 54.44272994995117 369988.6875 54.44484329223633 272321.21875 54.44718933105469 409261.0625 54.45011520385742 226394.09375 54.4551887512207 472847.15625 54.462528228759766 190617.984375 54.46753692626953 340117.96875 54.471004486083984 140972.34375 54.47446060180664 225857.046875 54.47544860839844 231246.625 54.478240966796875 80209.96875 54.48136901855469 141360.859375 54.48481369018555 198623.03125 54.48765563964844 251003.03125 54.49013900756836 123213.625 54.49275207519531 227309.375 54.49625778198242 228254.90625 54.49939727783203 137045.21875 54.501930236816406 151295.25 54.50456237792969 229687.90625 54.50784683227539 209907.65625 54.5113639831543 177927.546875 54.516197204589844 162581.859375 54.51957702636719 147614.25 54.52313995361328 86635.96875 54.527862548828125 116940.84375 54.539756774902344 104901.25 57.143402099609375 71560.609375 65.7752914428711 73381.9453125 69.88587188720703 106667.96875 69.8905258178711 123218.703125 69.8951644897461 160011.921875 69.89786529541016 121558.6640625 69.90281677246094 152447.84375 69.90730285644531 193046.890625 69.91205596923828 351375.65625 69.92151641845703 213781.3125 69.92684173583984 276004.1875 69.9300765991211 127513.09375 69.93316650390625 205483.578125 69.94467163085938 286861.1875 69.95559692382812 123943.96875 69.95697021484375 115464.46875 69.96210479736328 159652.140625 69.9630355834961 162539.765625 69.96723175048828 85785.5859375 69.97488403320312 140552.3125 69.98370361328125 171040.71875 69.99222564697266 201137.640625 69.9962158203125 78030.640625 70.00029754638672 138336.140625 70.01006317138672 105165.671875 70.01728820800781 89448.703125 75.17987060546875 84561.2421875 84.5466079711914 71411.1171875 85.27792358398438 64848.21484375 85.30091857910156 135068.65625 85.30725860595703 227383.484375 85.32014465332031 74379.2578125 88.47573852539062 82228.171875 93.02490234375 76182.7734375 93.0516128540039 84502.6953125 93.05814361572266 62793.65234375 93.06291198730469 157878.96875 93.07300567626953 206499.734375 93.075927734375 205430.390625 93.0873031616211 158197.40625 93.099365234375 163759.75 93.10909271240234 93939.1015625 93.1133804321289 82733.328125 93.1199951171875 162571.609375 93.13368225097656 77872.4296875 93.14239501953125 81048.59375 93.16876983642578 147822.03125 93.18191528320312 100161.546875 93.19488525390625 142379.65625 93.2225570678711 121131.28125 98.14249420166016 71707.8125 100.93755340576172 72240.265625 111.08206939697266 438021.03125 126.57894134521484 79330.34375 129.98788452148438 165642.25 129.9981689453125 83787.5078125 130.0078582763672 121542.2578125 130.0276336669922 157475.796875 130.04031372070312 168000.5625 130.05087280273438 123446.59375 130.06240844726562 104076.5078125 130.08477783203125 134839.828125 130.10040283203125 131320.1875 130.12754821777344 77283.375 130.13519287109375 77790.1484375 130.14515686035156 77250.6953125 130.16102600097656 127116.7890625 130.17605590820312 87851.09375 138.8203582763672 67543.09375 138.82351684570312 73047.3515625 138.90821838378906 67158.3203125 138.9180145263672 79954.578125 138.93185424804688 125360.6796875 138.93777465820312 123709.609375 138.94650268554688 85345.078125 138.95199584960938 114353.28125 138.95773315429688 125985.96875 138.96731567382812 143642.84375 138.9765167236328 140940.125 138.98699951171875 213249.953125 138.99609375 163812.21875 139.0020294189453 206710.53125 139.01177978515625 182798.46875 139.0178680419922 191005.078125 139.0220184326172 193571.171875 139.03175354003906 230112.234375 139.0377197265625 233902.625 139.0419158935547 281818.875 139.05157470703125 336001.59375 139.06158447265625 378022.25 139.07138061523438 502154.09375 139.08267211914062 518815.15625 139.0870819091797 591243.9375 139.09133911132812 690694.0 139.11297607421875 116376248.0 139.13116455078125 699483.125 139.1366729736328 570687.9375 139.1415557861328 509709.34375 139.150634765625 501654.875 139.1603240966797 440418.34375 139.17018127441406 361578.25 139.18028259277344 301909.59375 139.185791015625 252283.921875 139.19483947753906 211357.90625 139.20054626464844 177896.734375 139.210205078125 219101.25 139.21676635742188 149841.328125 139.2204132080078 152583.203125 139.22523498535156 149128.46875 139.23480224609375 194554.984375 139.243896484375 105726.484375 139.25494384765625 131214.390625 139.26470947265625 140674.484375 139.27122497558594 87619.984375 139.27548217773438 94577.875 139.2845001220703 119057.828125 139.29019165039062 87476.4296875 139.299560546875 115653.28125 139.3124237060547 68084.4296875 139.31971740722656 94796.0625 139.5917510986328 128733.84375 157.12313842773438 408535.125 173.65863037109375 115702.421875 181.3832244873047 74691.53125 183.0481719970703 99492.875 183.0546875 166016.1875 183.06336975097656 109806.3203125 183.06982421875 152708.359375 183.102783203125 26836350.0 183.13885498046875 116452.5859375 183.1444091796875 171887.484375 183.1604461669922 102363.4296875 183.1668701171875 125241.3984375 191.08474731445312 104752.796875 191.10546875 147359.234375 191.11709594726562 167262.0 192.41720581054688 109208.6015625 194.1554412841797 106815.1171875 194.17535400390625 190059.078125 194.19076538085938 101842.2734375 194.25010681152344 170655.765625 194.2703399658203 94964.5234375 194.2913055419922 119031.453125 194.33395385742188 167395.40625 194.3711395263672 113816.15625 194.41250610351562 125096.640625 194.49436950683594 100347.5546875 199.06948852539062 134375.046875 199.89637756347656 177823.625 201.11366271972656 290037.59375 206.42303466796875 85223.4375 END IONS BEGIN IONS TITLE=CCMSLIB00006676870 PEPMASS=403.233917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep3_190413130051.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676870 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676870 SCANS=1319 119.0343017578125 4405.85205078125 120.115966796875 3930.3310546875 126.1006851196289 4286.2705078125 130.00582885742188 9172.5302734375 130.02053833007812 7429.07763671875 130.0264892578125 4937.4814453125 130.0528564453125 9215.470703125 130.06304931640625 5257.02099609375 130.0830078125 4067.55322265625 130.097412109375 3596.79296875 130.1127166748047 8523.8076171875 130.15567016601562 5056.8056640625 139.11126708984375 4585.50439453125 141.7933807373047 3509.647705078125 167.20468139648438 5457.35888671875 173.65504455566406 5308.58203125 178.09674072265625 4128.76123046875 183.1034698486328 4837.16650390625 192.4129180908203 6298.189453125 194.1649627685547 5682.935546875 194.18603515625 12198.6474609375 194.2684783935547 12425.009765625 194.32440185546875 5825.28125 194.36158752441406 7884.619140625 194.38128662109375 5419.15625 194.41249084472656 5922.6162109375 194.4583740234375 7066.69677734375 194.52020263671875 4213.7587890625 199.06739807128906 7095.23828125 199.8941650390625 10949.5166015625 201.11293029785156 177785.578125 206.42369079589844 6345.931640625 207.87855529785156 3950.886962890625 247.50758361816406 4051.412109375 250.29592895507812 4915.9580078125 255.60092163085938 3937.48681640625 261.25933837890625 6180.65673828125 271.3372497558594 7770.83740234375 279.4799499511719 4930.4970703125 279.81707763671875 4887.51513671875 279.90106201171875 4503.58642578125 282.4443054199219 4756.08544921875 283.86334228515625 12749.80859375 320.9855651855469 4946.2958984375 321.1189880371094 8861.5458984375 341.13995361328125 6931.224609375 341.17584228515625 4048.912841796875 341.2279968261719 11208.0830078125 341.2753601074219 21094.375 341.3199157714844 9558.1875 354.39697265625 11246.19921875 363.18365478515625 3723.92431640625 411.03985595703125 4164.6435546875 413.5552978515625 3670.1103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676871 PEPMASS=425.216675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_sebacic_acid_urine_neg_rep3_190413130051.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676871 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676871 SCANS=1309 117.78997802734375 4300.61669921875 121.38301849365234 3893.406005859375 123.26850891113281 4388.80810546875 129.9742431640625 4533.88720703125 130.01852416992188 10712.4755859375 130.05471801757812 7560.21484375 130.0620574951172 8123.94140625 130.0904998779297 3549.256591796875 130.09860229492188 5806.87744140625 130.10922241210938 8872.0009765625 130.1240997314453 4534.25390625 130.1527557373047 6224.07763671875 130.2654266357422 4073.331787109375 144.96102905273438 3288.370849609375 151.11830139160156 4533.28515625 169.23924255371094 3525.662109375 172.34620666503906 4436.67724609375 173.6615447998047 6104.13232421875 181.28004455566406 4074.326904296875 191.93382263183594 4051.571044921875 192.42250061035156 7155.9345703125 194.19847106933594 8333.783203125 194.21957397460938 12793.9677734375 194.2548828125 4797.88916015625 194.27389526367188 10328.8193359375 194.29502868652344 6328.70751953125 194.3260955810547 5637.72216796875 194.3732452392578 12469.8037109375 194.42018127441406 4844.224609375 194.45260620117188 9426.5791015625 194.5307159423828 7034.8232421875 195.1007537841797 12234.3212890625 197.11692810058594 5516.8447265625 199.0706024169922 6234.5439453125 199.8971405029297 10443.2421875 222.1289825439453 5164.56103515625 222.86770629882812 6518.06640625 222.877197265625 5226.28564453125 222.8847198486328 4011.928955078125 222.89761352539062 6970.41943359375 222.90731811523438 6551.5439453125 222.9178466796875 6725.15625 222.93801879882812 9494.6142578125 222.94615173339844 6778.794921875 222.95741271972656 9316.3798828125 222.96835327148438 12038.1865234375 222.97592163085938 8861.236328125 222.98760986328125 10975.1357421875 222.9986114501953 14596.279296875 223.006591796875 11959.1640625 223.0179443359375 15106.3681640625 223.02841186523438 18818.146484375 223.03732299804688 17201.3671875 223.0489044189453 25373.130859375 223.094970703125 3731987.5 223.13021850585938 20199.103515625 223.13705444335938 17510.748046875 223.1492919921875 23596.123046875 223.15794372558594 17082.7890625 223.16873168945312 16057.404296875 223.17897033691406 14559.05859375 223.18751525878906 10982.099609375 223.1991424560547 12432.9111328125 223.21018981933594 14037.79296875 223.22933959960938 8794.2470703125 223.2403564453125 10942.837890625 223.2598876953125 7762.333984375 223.2703399658203 7470.84716796875 223.2908935546875 9276.5986328125 223.3095245361328 5014.779296875 223.32054138183594 5467.501953125 223.33058166503906 6214.1494140625 223.34132385253906 4951.7041015625 223.36129760742188 7096.482421875 223.36978149414062 3734.60400390625 231.06101989746094 3588.45849609375 271.34039306640625 8775.62109375 281.410888671875 5789.6142578125 281.46435546875 3692.829833984375 283.86309814453125 14039.2353515625 321.0061950683594 6535.638671875 321.14239501953125 4480.13671875 321.1755676269531 4616.81298828125 321.34197998046875 6483.91259765625 341.1786804199219 7251.37939453125 341.2420349121094 28514.841796875 349.3623046875 7921.1630859375 354.4079284667969 8958.849609375 397.4430847167969 4082.006591796875 407.1925354003906 48806.33203125 411.0270080566406 4538.966796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676872 PEPMASS=112.051697 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Creatinine_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Creatinine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1CC(=O)NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=588.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676872 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676872 SCANS=118 53.58041000366211 4140.76611328125 56.646080017089844 3226.969970703125 58.55318069458008 3763.314208984375 63.13373565673828 3686.783203125 64.71025848388672 3083.142578125 65.25828552246094 3188.3525390625 66.70600891113281 3433.22119140625 66.9401626586914 3218.170654296875 70.53216552734375 3789.271484375 73.7095718383789 3396.837890625 73.715087890625 3741.60009765625 73.72650146484375 8195.740234375 73.7374267578125 5053.38623046875 90.87983703613281 3874.6279296875 102.06918334960938 3694.744384765625 117.48678588867188 3245.336181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676873 PEPMASS=112.051903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Creatinine_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Creatinine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1CC(=O)NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=588.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676873 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676873 SCANS=114 53.497901916503906 3626.387451171875 54.76069259643555 4067.23876953125 56.45267868041992 2939.767578125 58.65925979614258 3790.9150390625 61.3447265625 4320.4638671875 70.69669342041016 4148.43212890625 73.70954132080078 6118.70458984375 73.72296142578125 9023.234375 73.72727966308594 3470.692626953125 73.73263549804688 6314.39306640625 73.74281311035156 4334.09423828125 74.92524719238281 3493.81640625 75.08291625976562 3314.762451171875 89.035400390625 3403.009033203125 123.10861206054688 3600.799072265625 124.50482940673828 3858.341552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676874 PEPMASS=171.138657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DecanoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DecanoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCC(=O)O INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N PUBMED=2969.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676874 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676874 SCANS=1430 51.95943069458008 2714.433837890625 56.368770599365234 3188.811767578125 59.807621002197266 3142.084228515625 59.882904052734375 3087.959228515625 64.8105697631836 3160.376953125 68.16058349609375 3244.97412109375 70.9211654663086 2607.891845703125 73.70111083984375 7018.2294921875 73.70831298828125 5905.66845703125 73.71372985839844 5306.23046875 73.71784210205078 3201.487060546875 73.72618103027344 5572.056640625 76.81724548339844 3482.72265625 87.12877655029297 2976.6689453125 97.43143463134766 3056.733642578125 107.28143310546875 3362.332763671875 108.22122192382812 3767.102294921875 112.92330169677734 3666.2138671875 129.2001495361328 2721.331787109375 144.3280029296875 3107.727294921875 145.87123107910156 3030.185546875 147.3526153564453 3546.400634765625 155.30679321289062 3181.1328125 163.62423706054688 2829.13037109375 165.7931365966797 3429.127685546875 165.81039428710938 3448.114501953125 165.82269287109375 5152.36962890625 165.84344482421875 8410.3349609375 165.8657684326172 6287.87109375 165.88755798339844 4899.95458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676875 PEPMASS=343.283905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DecanoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DecanoicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCC(=O)O INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N PUBMED=2969.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676875 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676875 SCANS=1436 100.56828308105469 3560.760498046875 102.33287811279297 3557.14892578125 105.10255432128906 3422.69580078125 122.06210327148438 3379.864990234375 131.9858856201172 3074.115478515625 139.31065368652344 3914.514404296875 155.14251708984375 3265.30224609375 156.93685913085938 2850.48681640625 159.2297821044922 2921.318359375 159.23709106445312 2678.002197265625 165.90867614746094 6132.1396484375 165.935791015625 10207.3154296875 165.95205688476562 3520.996826171875 213.37973022460938 3202.975341796875 236.5264129638672 3713.853515625 261.9198303222656 3753.142578125 263.05682373046875 3122.502197265625 270.744140625 3576.8515625 294.9839172363281 3458.085693359375 314.646240234375 3478.38720703125 334.54644775390625 3131.661865234375 338.70147705078125 7743.3076171875 352.2632751464844 4666.1962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676876 PEPMASS=391.283966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676876 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676876 SCANS=1402 95.53217315673828 5900.341796875 100.06842041015625 7067.58349609375 120.26073455810547 6526.2138671875 124.0765380859375 6103.19580078125 124.11552429199219 6543.052734375 134.35984802246094 5538.361328125 139.91610717773438 7798.69287109375 141.3411865234375 7205.57470703125 141.47573852539062 7842.92626953125 143.66053771972656 7006.396484375 143.71620178222656 6381.39892578125 143.7286376953125 7112.24365234375 145.02870178222656 6942.68798828125 145.79464721679688 6834.74169921875 145.9651336669922 7176.00537109375 146.65182495117188 7250.53466796875 147.02342224121094 7149.8818359375 166.07089233398438 10419.96875 169.6911163330078 7511.10400390625 170.97520446777344 6738.09423828125 201.08059692382812 7433.53173828125 226.22689819335938 7390.166015625 252.97286987304688 7246.34912109375 265.1265563964844 7119.8212890625 285.7218017578125 6683.12646484375 293.0091247558594 7157.5302734375 293.5399169921875 12013.8515625 296.1629943847656 7754.0380859375 299.60736083984375 8881.251953125 299.7448425292969 7152.955078125 301.643798828125 6839.51904296875 302.5576477050781 9028.7666015625 305.2450866699219 7084.271484375 305.99072265625 7253.05908203125 306.28375244140625 8068.89306640625 306.3664245605469 7264.2607421875 306.4138488769531 7162.11328125 306.74505615234375 6936.0595703125 306.9623107910156 10796.4423828125 307.0591735839844 9707.4111328125 308.0813903808594 9922.4091796875 308.5473327636719 6723.24560546875 308.6687316894531 13658.6630859375 309.23480224609375 18377.125 309.43292236328125 9475.236328125 309.5369567871094 8965.8798828125 309.6050109863281 7677.3876953125 309.7793273925781 9270.6015625 309.9880676269531 11756.74609375 310.1065368652344 12079.4150390625 310.8392028808594 8225.619140625 311.2408752441406 20513.951171875 311.36767578125 10885.1865234375 311.5943298339844 7124.140625 312.030029296875 7153.33056640625 312.09130859375 7726.92919921875 312.25042724609375 8055.7861328125 312.60992431640625 6928.4404296875 312.8323974609375 9928.5322265625 312.91058349609375 6458.83837890625 313.338134765625 9504.41015625 313.505859375 8934.1767578125 313.8546142578125 6963.2529296875 313.92010498046875 9232.7001953125 314.07440185546875 11762.259765625 314.305908203125 12225.626953125 314.3935241699219 6313.578125 315.37030029296875 19881.96875 315.4156188964844 15504.8671875 315.4802551269531 10241.1875 315.6331787109375 9984.0615234375 316.0118103027344 8854.8583984375 316.0424499511719 9347.068359375 317.171875 8774.2841796875 317.244140625 10417.6005859375 317.2856750488281 31018.78125 317.91046142578125 9739.2275390625 319.37017822265625 9674.4296875 319.3962707519531 10113.8623046875 320.4176940917969 7905.1787109375 321.2951965332031 10244.1689453125 321.4676208496094 8399.1708984375 321.5627746582031 8947.16015625 322.34375 9916.6318359375 323.05609130859375 8405.470703125 323.99127197265625 11548.568359375 324.03399658203125 9959.5830078125 324.0877685546875 8068.72705078125 324.1336975097656 7845.01708984375 324.15240478515625 7164.15283203125 324.3398132324219 8739.4638671875 324.7085266113281 8983.123046875 324.7489013671875 11080.548828125 325.25341796875 65891.4140625 325.3670959472656 8354.794921875 326.486572265625 11666.306640625 326.52227783203125 9602.3828125 327.2689208984375 1753478.0 327.3848876953125 15093.7421875 327.4153747558594 8860.966796875 327.4809265136719 13145.3486328125 327.5017395019531 13249.9697265625 327.5224914550781 10265.7265625 328.3858947753906 7919.80419921875 328.4439697265625 10034.9931640625 328.8271179199219 12021.9345703125 328.8540954589844 10892.900390625 328.8757629394531 14120.9677734375 329.28472900390625 1747428.0 330.0694580078125 10159.3564453125 330.1942138671875 10554.7001953125 330.629638671875 9945.828125 330.8474426269531 8770.041015625 333.0685729980469 9880.3623046875 335.7587890625 8900.21484375 340.2405700683594 9101.8798828125 343.2005615234375 11844.5869140625 343.2640380859375 350076.4375 343.3460388183594 10303.134765625 343.37799072265625 13648.0693359375 343.4522705078125 12371.6455078125 343.4994812011719 12395.3798828125 343.5325012207031 10709.484375 343.5903625488281 13059.7119140625 344.32489013671875 12128.62890625 344.3568115234375 11490.1162109375 344.5943298339844 13045.6396484375 344.6154479980469 10792.564453125 344.6510925292969 14600.1669921875 344.69158935546875 15260.498046875 344.7147521972656 12039.189453125 344.7320556640625 12176.51953125 344.7466735839844 13573.306640625 344.849853515625 10093.009765625 344.86431884765625 13070.5869140625 345.05303955078125 19310.349609375 345.07781982421875 25906.98046875 345.09906005859375 22221.11328125 345.1213073730469 17268.3046875 345.146728515625 25331.6328125 345.1743469238281 59099.15625 345.27972412109375 5954080.5 345.3312683105469 78038.8828125 345.3701171875 34693.65234375 345.40606689453125 50502.76953125 345.44354248046875 26319.333984375 345.4746398925781 13353.751953125 345.5009460449219 19590.83984375 345.5257263183594 13127.3720703125 345.5626525878906 20384.3046875 345.5986328125 14174.798828125 345.62005615234375 15017.1064453125 345.6600646972656 16036.8779296875 345.6957092285156 10114.3798828125 345.8308410644531 9574.6875 345.8537902832031 15583.1923828125 346.1420593261719 13289.39453125 346.92010498046875 9956.99609375 347.0240783691406 13059.0029296875 347.0476379394531 11273.07421875 347.17474365234375 22455.50390625 347.2951354980469 2838630.25 347.3520812988281 28253.44140625 347.3882751464844 14570.056640625 347.46002197265625 17272.380859375 347.5577392578125 13904.060546875 347.9083557128906 12359.80859375 353.2522888183594 14460.94921875 355.1944580078125 21833.34765625 355.26361083984375 1898963.625 355.3280334472656 17601.515625 359.5093078613281 8634.375 359.6751403808594 8641.88671875 359.7069091796875 9004.1533203125 360.8816223144531 8070.40087890625 361.4292297363281 9433.2783203125 361.7199401855469 9104.67578125 361.7613830566406 9230.810546875 362.9537353515625 9542.494140625 362.99163818359375 12448.7109375 363.2864685058594 11744.408203125 363.443603515625 9429.794921875 363.74969482421875 10050.7919921875 364.5675048828125 15134.953125 364.74462890625 12853.08203125 365.2322998046875 9435.833984375 365.2486267089844 8687.5322265625 365.3058166503906 247679.4375 365.3659973144531 10997.0400390625 365.4093322753906 10647.89453125 365.6145324707031 10982.3388671875 365.65814208984375 13141.2900390625 365.70111083984375 16510.490234375 366.5228271484375 9070.7255859375 367.7995300292969 10165.3056640625 368.093994140625 9830.6923828125 368.3719787597656 10305.1064453125 368.6037292480469 9159.83203125 368.7330627441406 13372.02734375 368.7794494628906 14591.896484375 369.68719482421875 18721.171875 369.8211975097656 15969.9609375 370.4422607421875 8552.86328125 370.5513000488281 14878.8017578125 370.8747253417969 11807.537109375 371.2569274902344 26635.423828125 371.71722412109375 7789.7353515625 372.1133117675781 12201.853515625 372.7384338378906 8061.64990234375 372.7901611328125 8261.7265625 373.27447509765625 89799.7734375 374.3699035644531 8909.81640625 374.4576110839844 7565.22705078125 374.488525390625 7029.263671875 375.002685546875 9380.2548828125 376.40948486328125 10142.7099609375 376.5314025878906 15209.7529296875 376.58843994140625 7578.70458984375 377.21331787109375 9129.6455078125 377.2552490234375 11190.955078125 377.7541198730469 8449.453125 379.5720520019531 8263.7939453125 379.6089782714844 8828.2119140625 379.69061279296875 7997.05078125 379.8415832519531 11362.0029296875 380.9888916015625 8320.44140625 381.09759521484375 11302.1337890625 381.3283996582031 10034.8837890625 381.8756103515625 9251.140625 381.9708557128906 9803.98046875 382.5141906738281 10651.7177734375 382.5493469238281 9725.3916015625 383.07843017578125 7909.791015625 383.1961364746094 8583.154296875 383.3299560546875 8679.7451171875 383.3929748535156 8666.634765625 385.394775390625 11969.447265625 385.46478271484375 7006.1103515625 385.8435363769531 9123.13671875 385.88897705078125 8606.5107421875 388.7882995605469 14568.923828125 388.86773681640625 9574.244140625 388.9404602050781 14528.9365234375 388.99267578125 14929.3740234375 389.02398681640625 11868.2939453125 389.0854187011719 12556.275390625 389.13311767578125 13842.1123046875 389.1679992675781 10427.4296875 389.6420593261719 13375.556640625 389.6871032714844 16691.259765625 389.72125244140625 7432.1650390625 390.364990234375 15428.2421875 390.4077453613281 15170.970703125 390.4564208984375 15718.3115234375 390.5774230957031 11426.404296875 390.5953674316406 11202.640625 391.0198974609375 11955.822265625 391.040771484375 21014.548828125 391.0871276855469 24813.689453125 391.1349792480469 23310.669921875 391.1583557128906 30610.9609375 391.2344055175781 122398.4453125 391.28521728515625 4504721.0 391.3922119140625 37859.1640625 391.436767578125 45897.68359375 391.46673583984375 14894.2001953125 391.4844970703125 18769.794921875 391.766357421875 17141.15234375 392.0242004394531 16728.39453125 392.092041015625 10792.9384765625 392.2882080078125 141610.765625 392.3711853027344 12727.0771484375 392.5663146972656 10003.4619140625 393.3919677734375 12142.8837890625 393.4771423339844 9345.6484375 393.6119384765625 17894.2578125 393.7706298828125 17896.966796875 393.8504943847656 8333.1142578125 403.25616455078125 8115.1640625 403.4372253417969 7942.8330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676877 PEPMASS=783.57605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676877 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676877 SCANS=1407 221.7806854248047 3791.1142578125 265.6020812988281 4249.72412109375 275.9495849609375 3293.115478515625 325.8540344238281 3470.275634765625 340.1432189941406 8942.28515625 402.3382568359375 3617.897705078125 412.5773010253906 4085.083251953125 442.7413330078125 3994.788818359375 474.9349365234375 6096.6171875 571.6214599609375 6893.1328125 610.7476196289062 3777.996826171875 652.5995483398438 3955.336181640625 664.0546264648438 15344.7509765625 664.1796264648438 13474.6845703125 673.4732666015625 7613.72265625 673.7125854492188 3926.7138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676878 PEPMASS=805.556702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676878 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676878 SCANS=1408 249.8490753173828 3506.019287109375 263.0693054199219 3868.098388671875 277.0987243652344 4070.549072265625 325.2542724609375 5648.26318359375 327.26861572265625 60496.0546875 329.28460693359375 29652.1328125 340.13800048828125 6320.4501953125 343.2631530761719 83977.5546875 343.6018371582031 6613.13818359375 345.2792663574219 166040.453125 347.29541015625 54072.2109375 353.2468566894531 5151.46923828125 355.263916015625 54541.2890625 365.3074951171875 6138.97265625 368.38714599609375 4699.27001953125 368.67889404296875 4491.38232421875 368.9625244140625 3922.583984375 369.0339050292969 4485.12548828125 370.70904541015625 3767.774169921875 371.26287841796875 6205.52880859375 371.3426513671875 7576.154296875 371.47021484375 6145.44482421875 371.51580810546875 7970.435546875 372.7859191894531 5692.44970703125 373.2459411621094 3940.9677734375 373.3148498535156 5560.392578125 389.0430603027344 7947.4931640625 389.0818176269531 12255.669921875 389.1341247558594 4992.21826171875 389.1889953613281 9968.169921875 389.2586364746094 9425.697265625 390.2671813964844 5234.75927734375 390.2928161621094 3948.800048828125 390.3380432128906 6294.69140625 390.92254638671875 10391.1611328125 390.9489440917969 5455.18310546875 390.97235107421875 9832.5791015625 390.9940490722656 6063.2197265625 391.0399169921875 11963.712890625 391.0653381347656 12291.919921875 391.0914306640625 7740.14794921875 391.1138000488281 13386.341796875 391.1333312988281 12531.1591796875 391.1595458984375 12429.822265625 391.2109069824219 47200.94921875 391.2341613769531 65664.46875 391.28485107421875 2354492.5 391.3552551269531 58721.80078125 391.401611328125 23449.845703125 391.4368591308594 24484.68359375 391.4833068847656 21029.134765625 391.5285339355469 13347.2451171875 391.5627136230469 4812.74462890625 391.6050109863281 11236.185546875 391.6215515136719 9690.5009765625 391.6700134277344 11577.3544921875 392.03070068359375 4070.34814453125 392.05340576171875 6146.69970703125 392.08026123046875 5131.08984375 392.17010498046875 5679.14453125 392.20318603515625 7534.14794921875 392.2625427246094 4861.50048828125 392.4172668457031 4777.62548828125 392.8264465332031 4374.23095703125 392.8661193847656 6204.73828125 393.2359313964844 7041.53955078125 393.48919677734375 8260.478515625 393.5888977050781 6404.0966796875 393.6250305175781 6186.3046875 393.66796875 7425.99755859375 394.01995849609375 4770.1982421875 395.2538146972656 6752.06396484375 408.43658447265625 4100.78564453125 409.9584655761719 5587.9140625 410.05609130859375 4154.77783203125 410.1476135253906 5215.412109375 410.2242736816406 4491.154296875 410.7133483886719 6301.06103515625 410.7865295410156 3972.7119140625 410.92681884765625 4012.701416015625 411.0764465332031 6459.642578125 411.099365234375 6274.05712890625 411.2511901855469 239632.0625 412.05194091796875 4123.4033203125 412.6487121582031 4841.1875 412.7052307128906 6902.36279296875 412.8190612792969 13646.9130859375 413.00091552734375 5566.54052734375 413.18182373046875 4139.29248046875 413.2664489746094 372730.59375 413.34417724609375 5320.01953125 413.5584411621094 5125.759765625 414.05609130859375 4270.7802734375 414.1087341308594 4689.70556640625 415.368408203125 4530.31787109375 415.4598388671875 5487.13427734375 415.7038879394531 4741.24072265625 416.46661376953125 4551.90234375 418.8853759765625 4467.6025390625 431.2781982421875 12232.04296875 433.1543273925781 4345.57421875 571.60302734375 9089.5869140625 582.2935180664062 4395.041015625 603.447998046875 3855.8369140625 663.73681640625 11066.5703125 663.9609985351562 13153.1669921875 673.467529296875 9153.708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676879 PEPMASS=391.284668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676879 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676879 SCANS=1632 95.45313262939453 8313.4365234375 95.46685791015625 9061.8779296875 103.92855834960938 8862.03125 111.95278930664062 8555.44140625 131.9195098876953 9287.2041015625 134.5858612060547 8500.0322265625 165.88360595703125 15747.01171875 165.9098663330078 21814.271484375 165.92572021484375 19179.576171875 241.61968994140625 8345.4228515625 247.17144775390625 12942.1865234375 263.75860595703125 12227.1875 264.2879333496094 10356.896484375 274.1799621582031 9442.681640625 276.3660583496094 9672.9599609375 282.238525390625 9901.6484375 282.75738525390625 8821.8310546875 287.6812744140625 10434.0966796875 290.7254333496094 10220.134765625 291.61541748046875 13583.591796875 291.650146484375 12637.7236328125 295.01239013671875 8829.609375 295.78997802734375 14357.7314453125 296.51708984375 8584.5810546875 296.8189392089844 10145.921875 297.2181701660156 9734.916015625 297.5113220214844 11888.359375 297.9324951171875 13175.93359375 298.03753662109375 10430.0009765625 298.1660461425781 11996.392578125 298.2516174316406 11795.642578125 298.6327209472656 12424.302734375 299.49578857421875 10440.1044921875 299.8789978027344 15385.275390625 300.2978210449219 12087.6875 300.9687805175781 10291.75 300.9949951171875 8830.68359375 301.2549743652344 10502.822265625 301.58770751953125 10277.4375 302.07330322265625 11213.703125 302.11566162109375 10965.7861328125 302.4557800292969 10643.8115234375 302.69427490234375 16313.60546875 302.72894287109375 10063.0087890625 303.0016784667969 8606.9013671875 303.5439147949219 13279.861328125 303.5765380859375 11940.8896484375 303.930419921875 9039.1689453125 304.1904296875 13789.0634765625 304.2285461425781 15391.083984375 304.3444519042969 8353.76953125 304.41009521484375 13119.7607421875 305.38433837890625 15462.4453125 305.5324401855469 10787.19140625 305.9433898925781 10116.7138671875 306.0901184082031 16105.7060546875 306.1254577636719 7779.9404296875 306.161865234375 11042.982421875 306.6741943359375 8881.6787109375 306.7032470703125 8810.8330078125 306.9117431640625 13303.8291015625 306.9651184082031 9745.57421875 307.9340515136719 9722.8427734375 307.9631042480469 9708.7890625 308.51629638671875 11432.62890625 308.5694274902344 8848.822265625 309.05535888671875 12040.4794921875 309.22149658203125 20732.716796875 309.3390808105469 12888.248046875 310.2461853027344 12130.1796875 310.6424560546875 8326.4619140625 311.00933837890625 12719.9384765625 311.0343322753906 12260.69921875 311.09625244140625 10793.458984375 311.2002258300781 15011.8642578125 311.2386169433594 33849.72265625 311.5901184082031 10762.568359375 311.69952392578125 11713.283203125 311.9992980957031 10347.7275390625 312.03863525390625 14032.69921875 312.33197021484375 14388.2021484375 312.4210510253906 19895.419921875 312.471923828125 14033.3095703125 312.5829772949219 15478.94921875 312.7922058105469 11248.0634765625 312.84478759765625 19447.55078125 312.97564697265625 8992.787109375 313.164794921875 10417.19140625 313.25323486328125 17034.861328125 313.50335693359375 10291.421875 313.68328857421875 18781.212890625 313.74798583984375 18611.400390625 313.84783935546875 18520.392578125 314.0256652832031 8409.0634765625 314.1570739746094 15254.478515625 314.21282958984375 15353.2822265625 314.2938232421875 10059.931640625 315.08306884765625 11547.197265625 315.6015625 25177.921875 316.31219482421875 14678.6943359375 317.28515625 91660.671875 317.77764892578125 11715.8671875 317.8625793457031 16493.095703125 318.09051513671875 14565.9365234375 318.36737060546875 13082.3232421875 318.47705078125 15309.984375 318.6507568359375 24230.771484375 318.7007141113281 17363.373046875 319.1943359375 11186.4677734375 319.29779052734375 18968.822265625 319.64434814453125 12799.236328125 320.34368896484375 18852.029296875 320.3680725097656 18172.328125 320.42333984375 17416.234375 320.46551513671875 14133.236328125 321.4443664550781 11368.693359375 321.49853515625 14936.8271484375 322.0382080078125 12469.955078125 323.18084716796875 12359.6162109375 325.25396728515625 132526.9375 325.3500061035156 19067.638671875 325.4089050292969 12740.5263671875 325.85614013671875 15786.779296875 325.88818359375 12314.9814453125 326.8509521484375 15503.0205078125 326.8820495605469 17053.26171875 327.12109375 25077.453125 327.26953125 3756704.0 327.318603515625 41391.02734375 327.34783935546875 34496.49609375 327.3716125488281 18753.533203125 327.4035949707031 38925.87109375 328.7362365722656 16777.41796875 328.77301025390625 31556.115234375 328.802001953125 25907.048828125 328.843017578125 24758.689453125 328.8764343261719 19500.7890625 329.13360595703125 23532.2890625 329.1933288574219 18647.818359375 329.2295227050781 53778.96484375 329.24267578125 86861.3125 329.2852783203125 3338513.0 329.3292236328125 35826.97265625 329.36474609375 33770.33984375 329.4010314941406 17698.6328125 329.42144775390625 42771.84765625 331.601806640625 11871.966796875 332.320068359375 13180.263671875 333.959228515625 11965.0224609375 334.1045227050781 11980.8115234375 334.2937316894531 11091.6240234375 335.761474609375 12425.5009765625 338.10614013671875 15400.166015625 340.639892578125 23389.83984375 342.49298095703125 12544.1884765625 342.515380859375 15679.279296875 343.26458740234375 710455.75 343.60931396484375 12765.1845703125 344.20819091796875 17043.720703125 344.4214172363281 13693.83984375 344.438720703125 14739.7734375 344.5656433105469 22036.220703125 344.5957336425781 22271.03515625 344.6346740722656 39401.33203125 344.6631774902344 20783.16015625 344.8108825683594 29232.5234375 344.8438720703125 34105.4609375 344.8844299316406 28097.9296875 344.917724609375 21669.33984375 344.9424133300781 35317.734375 344.98126220703125 34050.39453125 345.001953125 23248.228515625 345.02435302734375 36273.41796875 345.0545654296875 30849.849609375 345.07794189453125 56210.41015625 345.11614990234375 76299.5234375 345.1546936035156 77651.109375 345.1799011230469 89084.90625 345.2181396484375 215706.03125 345.2334899902344 294790.96875 345.2802429199219 10699877.0 345.33282470703125 173437.84375 345.3652648925781 162335.125 345.4041442871094 82200.7578125 345.42681884765625 97800.4375 345.5004577636719 24747.259765625 345.5236511230469 33922.44921875 345.54962158203125 23438.162109375 345.56298828125 31200.40625 345.6018371582031 25727.416015625 345.6391296386719 21150.990234375 345.6599426269531 26180.82421875 345.73724365234375 28957.46875 345.7748107910156 33360.9453125 345.8497009277344 18230.62109375 345.8744812011719 18295.349609375 345.9152526855469 17650.146484375 345.95025634765625 36343.03125 345.9895935058594 34777.0625 346.02471923828125 19026.373046875 346.27557373046875 16569.91796875 346.3035583496094 15892.6220703125 346.34124755859375 15046.1572265625 346.3929443359375 12871.123046875 346.4190368652344 12677.1845703125 346.72723388671875 18700.451171875 346.81439208984375 24796.2421875 346.8460388183594 22244.330078125 347.16656494140625 27552.42578125 347.1920471191406 31272.5 347.2342834472656 97458.8125 347.24951171875 125627.9140625 347.2956237792969 4493225.5 347.3487548828125 62813.04296875 347.3813171386719 61515.60546875 347.4197692871094 36133.97265625 347.4452819824219 26023.0078125 347.48272705078125 15548.3994140625 348.3662414550781 19807.818359375 348.39666748046875 14600.0625 348.44049072265625 17806.943359375 352.0933532714844 11220.2080078125 352.6741638183594 11497.9921875 352.7059326171875 12857.8994140625 352.8464660644531 16050.2119140625 352.94573974609375 12685.5361328125 353.1676025390625 15356.2578125 353.17987060546875 15107.404296875 354.665771484375 15865.0107421875 355.13092041015625 17560.306640625 355.1673278808594 16788.2421875 355.2640380859375 3296264.75 355.3209533691406 32897.77734375 355.3528747558594 34236.65625 356.62091064453125 18142.998046875 356.64080810546875 18054.087890625 358.2107238769531 11886.4462890625 359.3211364746094 13107.7138671875 360.58642578125 10436.6005859375 360.613525390625 12925.857421875 360.7673034667969 12647.916015625 360.9349670410156 15254.326171875 361.20953369140625 11375.9951171875 361.3623046875 14124.9521484375 361.8181457519531 9758.2548828125 361.85247802734375 11076.283203125 362.3454895019531 11080.9736328125 362.4844055175781 13206.66015625 362.545654296875 19145.283203125 362.5853576660156 18754.6953125 362.6873779296875 13309.1220703125 363.0690002441406 19294.921875 363.1160583496094 19733.416015625 363.2909240722656 43495.6328125 363.79730224609375 10342.67578125 364.273193359375 14298.7333984375 364.53759765625 12179.9306640625 364.6318054199219 15278.7822265625 364.6739501953125 17569.13671875 364.80426025390625 10405.4541015625 364.8314208984375 10668.0009765625 365.30609130859375 543558.5625 365.4278259277344 13756.7724609375 365.4618835449219 14096.541015625 365.85382080078125 12158.0625 365.88201904296875 12280.2685546875 366.4264831542969 14722.09765625 367.0798034667969 20259.9140625 367.13201904296875 19232.615234375 367.14697265625 19710.11328125 367.9967346191406 11550.1533203125 368.2364501953125 12083.4931640625 369.2458801269531 17605.205078125 369.51214599609375 12223.546875 370.3987121582031 12058.3671875 370.6233215332031 16088.55859375 370.6932067871094 11074.7197265625 370.9470520019531 16426.48828125 371.0094299316406 11836.0888671875 371.0821838378906 16603.533203125 371.2572937011719 48143.13671875 372.42144775390625 11616.728515625 373.0458679199219 11891.5322265625 373.1086730957031 18254.818359375 373.1624755859375 12776.2255859375 373.27490234375 168869.21875 373.3629455566406 11386.9384765625 373.4658508300781 12837.6708984375 373.6083984375 10890.408203125 373.8464660644531 24802.8125 373.9794616699219 15721.3603515625 374.0666198730469 15584.1787109375 374.12664794921875 21061.951171875 374.67718505859375 10607.0126953125 374.81341552734375 12513.5771484375 375.41796875 21193.62109375 375.74139404296875 11892.294921875 376.1044921875 13925.7626953125 376.56097412109375 11551.7529296875 377.02239990234375 11968.6796875 377.17413330078125 10923.654296875 377.3497009277344 12658.7890625 377.66595458984375 19444.75 378.03839111328125 11824.068359375 378.4172668457031 16315.0859375 378.49725341796875 14513.40625 378.6746520996094 10216.087890625 378.75341796875 11769.734375 378.7940673828125 12372.5478515625 379.02880859375 11770.779296875 379.2999267578125 16177.9521484375 379.37530517578125 19123.755859375 379.5815124511719 13933.0498046875 379.9809875488281 9828.6162109375 381.1213684082031 20320.78125 381.2536315917969 15145.158203125 381.5029296875 14751.0771484375 381.6343078613281 14366.404296875 381.7696533203125 12963.78515625 382.0198974609375 10331.2255859375 382.0918273925781 16638.123046875 382.1483154296875 11422.115234375 382.3193359375 12309.2705078125 382.52276611328125 11045.451171875 382.7345275878906 14387.0673828125 382.8130798339844 12939.443359375 382.9836120605469 10986.54296875 383.5377502441406 13022.5419921875 383.5874328613281 13809.205078125 383.8743896484375 11353.177734375 383.9381408691406 10459.076171875 384.2325134277344 10571.5 384.2692565917969 10799.2236328125 384.406005859375 13105.044921875 384.4457702636719 13196.3134765625 384.6749572753906 10113.4921875 385.27423095703125 11690.314453125 385.3472900390625 12325.126953125 385.3871154785156 13800.921875 386.39385986328125 12753.4736328125 386.7760314941406 13385.470703125 386.9290771484375 11792.3486328125 387.52972412109375 11005.8505859375 390.1102600097656 14073.9990234375 390.36822509765625 12527.302734375 390.4914245605469 12585.98828125 391.28570556640625 80502.5 391.7463684082031 10308.580078125 394.14263916015625 13923.6767578125 395.2239685058594 14142.46875 395.3122863769531 11955.01953125 396.3300476074219 10241.6064453125 397.9471435546875 12859.78125 399.6719055175781 11758.4423828125 400.3224792480469 15791.150390625 400.4390869140625 11407.814453125 401.1927795410156 14558.1796875 402.40240478515625 11778.7568359375 403.5204162597656 12439.3603515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676880 PEPMASS=783.576904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676880 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676880 SCANS=1631 207.6563262939453 3779.44677734375 210.48829650878906 2901.70849609375 210.50186157226562 2812.708984375 217.7865447998047 3365.318359375 218.58218383789062 3376.099365234375 220.47372436523438 3320.891845703125 228.38938903808594 3576.957275390625 263.752197265625 4474.99462890625 340.6192626953125 8100.07861328125 352.9029846191406 5762.765625 367.15606689453125 4215.185546875 419.03961181640625 3664.88427734375 468.9142150878906 5734.828125 480.34088134765625 7170.732421875 490.7818908691406 3843.54931640625 525.7091674804688 5404.89697265625 562.1507568359375 3553.1201171875 580.7476196289062 3596.568115234375 588.8508911132812 3773.48095703125 647.887451171875 3683.69384765625 663.612548828125 7753.1376953125 663.9109497070312 13878.5869140625 675.2361450195312 11211.513671875 691.6881103515625 5975.7265625 757.7470703125 3817.160888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676881 PEPMASS=805.5578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676881 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676881 SCANS=1636 256.2955322265625 3403.35693359375 263.0177001953125 4138.09716796875 324.44708251953125 3480.645751953125 325.2546691894531 4810.015625 327.2691345214844 39118.3203125 329.283935546875 19390.08203125 331.9705810546875 3479.78857421875 340.668701171875 4902.05810546875 343.2639465332031 37449.66796875 345.2798767089844 77412.875 347.2951354980469 24410.3046875 352.9009094238281 7366.60791015625 355.2642517089844 28317.35546875 367.52325439453125 4037.357177734375 373.24200439453125 4321.8525390625 373.3603515625 4118.47998046875 378.45721435546875 4442.79931640625 382.9192810058594 3279.298583984375 387.70391845703125 4655.15283203125 389.05029296875 4144.00341796875 389.21697998046875 3883.02978515625 389.27032470703125 6445.83837890625 390.3188171386719 5153.46533203125 390.5001525878906 5611.42529296875 391.018798828125 5265.2470703125 391.041259765625 5206.39404296875 391.203369140625 29756.955078125 391.2268371582031 31026.740234375 391.285400390625 1199372.5 391.35107421875 32227.326171875 391.3884582519531 30580.779296875 391.4329833984375 19332.064453125 391.4631042480469 12514.18359375 391.50726318359375 12428.4677734375 391.5547790527344 8772.013671875 391.5922546386719 4041.140869140625 392.236328125 4833.49462890625 392.3492126464844 4375.57861328125 393.2332763671875 6123.5703125 393.5086364746094 4653.0185546875 393.6875 4662.32568359375 395.2593078613281 4115.015625 398.27191162109375 3622.504638671875 405.64532470703125 5493.9228515625 407.9559020996094 3768.5078125 410.57440185546875 4038.623291015625 410.62066650390625 3954.2197265625 410.755859375 5239.6865234375 411.2514343261719 124871.5859375 413.26690673828125 184609.5625 431.27850341796875 10952.2119140625 468.40496826171875 4139.29052734375 468.9019470214844 8093.3935546875 480.3357238769531 9955.087890625 663.695556640625 20351.986328125 665.8447875976562 3457.792724609375 675.2230224609375 14234.46484375 691.6754150390625 9651.8583984375 754.0101928710938 3896.6572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676882 PEPMASS=195.066345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DiHydroFerulicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676882 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676882 SCANS=433 51.58388137817383 53098.84765625 53.89690017700195 59696.32421875 54.35149383544922 47473.5078125 55.75989532470703 62495.09765625 57.40662384033203 125775.0390625 57.418373107910156 173694.515625 57.42496871948242 89778.71875 57.43473434448242 77178.109375 57.4382209777832 102996.84375 57.443084716796875 133006.890625 57.45226287841797 73486.0625 57.45686721801758 53264.51953125 57.478782653808594 72834.8125 59.01445388793945 458340.53125 64.09160614013672 70429.9296875 73.7269515991211 59091.71484375 73.74726104736328 129749.8671875 73.76593780517578 89384.7890625 73.78305053710938 123016.0078125 73.81537628173828 108190.0546875 76.80675506591797 64283.96484375 76.8917465209961 72208.6875 77.66449737548828 58540.6171875 85.2375259399414 67049.796875 98.17724609375 94136.15625 98.20634460449219 72255.53125 98.21637725830078 69987.375 98.23274993896484 87334.0703125 98.27055358886719 72278.421875 98.28290557861328 57901.84375 98.31202697753906 67013.9453125 99.66184997558594 66661.4296875 108.02226257324219 604138.0625 109.06727600097656 67388.1953125 111.29973602294922 56772.25390625 119.05084228515625 2774329.25 120.1424789428711 93994.0078125 121.0303726196289 119618.7578125 122.037841796875 116632.1875 123.04576110839844 6041641.0 123.08226013183594 111566.6875 124.01713562011719 219778.921875 125.0259017944336 81995.7421875 133.06651306152344 228755.046875 134.03794860839844 2020229.75 135.04571533203125 20755682.0 135.06192016601562 147799.015625 136.00408935546875 73540.9375 136.00875854492188 98283.1171875 136.01605224609375 74410.765625 136.02273559570312 184047.109375 136.03219604492188 202565.484375 136.05348205566406 31918338.0 136.07058715820312 188252.71875 136.07986450195312 133730.453125 136.0888214111328 107772.125 136.09506225585938 84846.6640625 136.0994110107422 98083.5625 136.1169891357422 64615.33984375 137.12490844726562 88029.484375 137.22579956054688 91052.78125 142.98114013671875 67566.09375 149.06143188476562 854687.8125 150.0326385498047 272160.40625 151.03785705566406 418391.84375 151.0426025390625 377051.6875 151.0523223876953 188249.109375 151.05770874023438 70604.3203125 151.07701110839844 27095800.0 151.0968017578125 147422.390625 151.10302734375 137605.046875 151.10816955566406 165027.4375 151.11509704589844 73973.453125 151.11941528320312 117616.5546875 162.03269958496094 304783.75 167.11184692382812 81540.2578125 177.05625915527344 6208512.0 180.0430908203125 406608.375 191.6951904296875 79190.8984375 195.06680297851562 3208787.25 198.98471069335938 124401.671875 201.24603271484375 61069.14453125 204.86277770996094 73961.40625 204.89549255371094 95533.1171875 205.129150390625 70319.78125 206.0738525390625 71175.2734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676883 PEPMASS=391.13974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DiHydroFerulicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676883 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676883 SCANS=438 98.18566131591797 3594.759033203125 98.19325256347656 6690.81201171875 98.2058334350586 5005.45458984375 98.2491226196289 5612.708984375 98.3288803100586 3333.6806640625 112.23497009277344 2976.1748046875 136.05201721191406 3240.850341796875 137.14356994628906 3631.45849609375 137.15762329101562 3734.405029296875 137.20326232910156 4598.484375 138.09231567382812 2810.4462890625 142.97311401367188 3893.621826171875 163.21502685546875 3373.519287109375 167.1006317138672 6294.73779296875 198.2303466796875 3416.1337890625 198.9868927001953 5214.52490234375 204.84666442871094 4843.212890625 204.86827087402344 2622.734619140625 204.93263244628906 4131.71630859375 205.1180877685547 3944.8134765625 206.29808044433594 3719.128662109375 261.093994140625 4220.77197265625 264.1963195800781 3649.0791015625 270.7940673828125 3411.278564453125 278.014404296875 3000.6943359375 283.84307861328125 7429.2158203125 286.1210021972656 8171.09814453125 287.12371826171875 7111.12158203125 288.1265869140625 15357.234375 307.5543212890625 5116.46533203125 331.111083984375 11785.4208984375 332.11724853515625 10818.21484375 338.7546691894531 5578.5224609375 339.9598388671875 16198.4970703125 341.02294921875 6921.01220703125 373.1194152832031 42979.234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676884 PEPMASS=413.122162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DiHydroFerulicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676884 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676884 SCANS=454 102.36824035644531 2828.90771484375 104.44720458984375 3010.795166015625 106.90381622314453 3004.133056640625 112.00961303710938 3248.367431640625 115.9681396484375 3860.418701171875 120.13683319091797 4307.3193359375 128.56849670410156 3721.9892578125 137.13563537597656 3245.480224609375 137.14646911621094 3757.314208984375 137.17918395996094 3404.075927734375 137.2372589111328 4262.58642578125 142.97584533691406 3807.326171875 168.3270721435547 3351.369873046875 170.5979461669922 3011.597900390625 180.79144287109375 3472.76513671875 181.2242889404297 3248.8720703125 195.0666046142578 93557.40625 198.9860382080078 6357.39599609375 202.02513122558594 41581.41015625 204.0020294189453 3170.970703125 204.84413146972656 4550.08251953125 204.8712921142578 3818.30615234375 204.90760803222656 4232.13720703125 204.93496704101562 5933.353515625 204.96400451660156 4250.130859375 205.03720092773438 4396.4462890625 206.2842559814453 3294.395751953125 206.30343627929688 4460.474609375 212.99020385742188 2955.04833984375 217.04856872558594 185803.25 223.5299530029297 3661.1533203125 261.0757141113281 3112.40576171875 273.41943359375 3660.074951171875 283.84185791015625 6598.7890625 338.8215637207031 5499.4345703125 339.9914855957031 17905.244140625 340.0965270996094 3651.594482421875 340.9669189453125 4320.623046875 345.7718505859375 3890.88916015625 353.054931640625 4347.2919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676885 PEPMASS=195.06636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DiHydroFerulicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676885 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676885 SCANS=481 55.307838439941406 35899.3828125 55.311737060546875 80142.140625 55.32345962524414 129771.984375 55.32958221435547 69631.5 55.33298110961914 84336.40625 55.338661193847656 67659.15625 55.34184646606445 51735.91015625 55.34651565551758 49659.22265625 55.356903076171875 32280.53125 55.359188079833984 28687.716796875 55.36799240112305 47153.2421875 55.380027770996094 44892.69921875 55.3917236328125 40606.87109375 55.40341567993164 48417.796875 59.014366149902344 247397.0 65.4314193725586 35889.3671875 70.9610595703125 35577.1171875 71.05667114257812 115603.890625 71.06105041503906 53980.015625 71.09030151367188 33820.41796875 80.5833511352539 39038.44140625 85.16529846191406 57394.11328125 90.8045883178711 32171.0234375 94.595703125 45363.38671875 94.60308837890625 59266.86328125 94.6698989868164 31858.1171875 94.6915512084961 36469.0546875 100.59593963623047 30385.4140625 108.02220916748047 494154.0625 109.06633758544922 48262.265625 118.51748657226562 41601.28515625 119.05077362060547 1765819.25 121.02996063232422 68571.59375 121.11323547363281 32615.19921875 123.04573059082031 3993957.0 124.01702880859375 176964.640625 125.02498626708984 85582.3515625 132.21408081054688 41281.88671875 132.22178649902344 36813.9921875 132.2297821044922 31747.64453125 132.25733947753906 35133.21875 133.06602478027344 113674.03125 134.03793334960938 1185455.125 135.01976013183594 80210.234375 135.02386474609375 49751.171875 135.045654296875 12795478.0 135.0570068359375 62636.04296875 135.06692504882812 102944.1328125 135.07102966308594 44450.26171875 135.6499481201172 41716.98828125 135.98379516601562 42129.62890625 135.98947143554688 41779.30859375 135.99887084960938 54056.65234375 136.00830078125 73066.765625 136.0174560546875 102146.0703125 136.0275115966797 132122.296875 136.03585815429688 88021.1875 136.0534210205078 20362394.0 136.07479858398438 142049.546875 136.08416748046875 71594.9765625 136.09375 67139.265625 136.10128784179688 51223.75 136.10386657714844 53418.47265625 136.10935974121094 48725.79296875 138.4151611328125 32070.666015625 138.4313201904297 35587.4453125 139.78465270996094 39180.765625 142.98594665527344 40837.22265625 149.06134033203125 415900.46875 150.0325164794922 161624.015625 151.03936767578125 297511.1875 151.04306030273438 312183.25 151.05307006835938 57631.69140625 151.05862426757812 75336.125 151.0769500732422 16653316.0 151.0985870361328 73399.90625 151.10235595703125 127893.65625 151.10926818847656 52080.08203125 151.11386108398438 77936.1953125 151.1527862548828 58303.03515625 162.03321838378906 224718.734375 162.81808471679688 44793.484375 177.05613708496094 3719742.0 177.8960418701172 29704.30078125 180.04296875 205859.59375 191.69638061523438 41609.61328125 195.06251525878906 59081.2578125 197.36204528808594 47386.0546875 197.41738891601562 52767.04296875 197.4767303466797 44406.54296875 197.51414489746094 52612.14453125 197.56015014648438 45532.6328125 199.79107666015625 55797.6953125 206.79420471191406 45672.6640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676886 PEPMASS=391.140228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DiHydroFerulicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dihydroferulic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=1(C=C(C(=CC1)O)OC)CCC(=O)O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=14340.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676886 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676886 SCANS=496 98.29277801513672 3312.817138671875 110.86772155761719 3717.83154296875 117.3186264038086 2930.9384765625 118.10086059570312 2968.173828125 125.23417663574219 4228.37548828125 131.13763427734375 3514.013916015625 132.17897033691406 3598.65283203125 132.24441528320312 2782.288330078125 132.29403686523438 2879.10107421875 135.0381317138672 3248.658203125 162.18606567382812 3244.37841796875 190.81402587890625 2951.63525390625 191.6914825439453 3967.515869140625 197.42965698242188 6577.17236328125 197.51483154296875 6571.25341796875 197.5277862548828 4258.59716796875 197.57476806640625 2607.28759765625 197.58355712890625 2630.0078125 198.99559020996094 3214.2978515625 199.04702758789062 3187.44873046875 199.7923583984375 4820.59716796875 237.9810028076172 3524.97802734375 239.45108032226562 6039.6220703125 261.7445068359375 3273.497314453125 273.59710693359375 3406.769287109375 273.9855651855469 2736.894775390625 274.06103515625 3392.752685546875 280.7516784667969 3360.68896484375 283.8444519042969 10744.859375 284.2952880859375 3723.99853515625 307.5527648925781 3941.0517578125 326.49114990234375 5085.17724609375 331.244140625 3267.18115234375 334.2747802734375 3748.1865234375 339.0813903808594 3858.085693359375 340.6203308105469 16890.4296875 341.8582763671875 5916.16357421875 341.9065856933594 3412.444091796875 343.0815124511719 3120.547119140625 348.54998779296875 4732.48193359375 353.0482482910156 3728.469970703125 353.08489990234375 2869.251220703125 399.7377624511719 2788.96826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676887 PEPMASS=337.31012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DocosenoicAcid_Erucic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DocosenoicAcid_Erucic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCC=CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- INCHIAUX=DPUOLQHDNGRHBS-KTKRTIGZSA-N PUBMED=5281116.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676887 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676887 SCANS=2218 89.62894439697266 4006.480712890625 91.07642364501953 3400.349609375 91.66597747802734 3184.22021484375 94.6833724975586 2867.192138671875 95.62580108642578 3864.040283203125 101.71929168701172 3129.482421875 108.7986068725586 3317.67724609375 116.47954559326172 3635.444580078125 126.97190856933594 3465.40234375 135.00656127929688 3480.366943359375 137.02047729492188 3408.6640625 137.0879364013672 3667.365966796875 139.11964416503906 3588.280029296875 140.35696411132812 3976.294921875 141.3177490234375 4061.22509765625 144.33558654785156 3502.376953125 148.3038330078125 3927.32958984375 148.99642944335938 3404.399169921875 149.30747985839844 5076.02783203125 149.84136962890625 3454.841796875 149.85781860351562 3474.830322265625 150.01568603515625 3881.877197265625 150.5673065185547 3610.10986328125 151.24256896972656 3827.611328125 151.2528839111328 3977.56005859375 151.43458557128906 3835.609375 152.28102111816406 4044.106201171875 153.2904510498047 3893.180419921875 154.25311279296875 3399.504638671875 154.52801513671875 3632.179931640625 154.73733520507812 4415.36376953125 155.0811309814453 3301.450439453125 157.7239227294922 3489.7333984375 160.3275909423828 4387.20458984375 165.93563842773438 5235.4208984375 165.97850036621094 9656.6923828125 166.0086212158203 4659.71923828125 166.0197296142578 4699.38330078125 166.03648376464844 4576.5517578125 189.0436553955078 4770.75830078125 210.41038513183594 4096.99267578125 255.87452697753906 4086.887939453125 269.1432189941406 4021.923095703125 340.4653625488281 3925.247314453125 340.56866455078125 6818.3974609375 344.5847473144531 6424.154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676888 PEPMASS=675.627747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DocosenoicAcid_Erucic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=DocosenoicAcid_Erucic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCC=CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- INCHIAUX=DPUOLQHDNGRHBS-KTKRTIGZSA-N PUBMED=5281116.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676888 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676888 SCANS=2219 217.73062133789062 3989.776611328125 263.8229675292969 6721.634765625 265.5424499511719 3472.087158203125 298.83087158203125 3341.38720703125 340.54833984375 6456.88818359375 344.5836486816406 6927.30224609375 447.5684509277344 3729.311767578125 469.0144958496094 6129.173828125 474.98394775390625 5126.49658203125 480.3023681640625 9762.6748046875 663.3635864257812 4130.9619140625 663.5824584960938 14463.9482421875 663.7387084960938 9767.7119140625 675.3831787109375 15672.5556640625 677.9135131835938 3777.43115234375 683.9583129882812 4065.8515625 END IONS BEGIN IONS TITLE=CCMSLIB00006676889 PEPMASS=167.035339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676889 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676889 SCANS=446 56.15477752685547 4697.60400390625 56.1600456237793 5375.9638671875 56.165470123291016 8444.05078125 56.16827392578125 5329.72802734375 56.17230987548828 7681.4716796875 56.17768859863281 5214.810546875 56.18232727050781 9351.9580078125 56.19005584716797 5836.06884765625 56.199832916259766 4077.923828125 56.20295715332031 3525.31787109375 56.20539093017578 6071.2275390625 56.218353271484375 4487.40869140625 56.225677490234375 3519.945556640625 56.255950927734375 4070.96142578125 56.329071044921875 3649.8271484375 56.66029739379883 3339.136474609375 58.455726623535156 3419.195556640625 60.624359130859375 3373.2294921875 61.111846923828125 3912.657470703125 64.52814483642578 3592.008056640625 72.12884521484375 4976.3759765625 72.13847351074219 3929.361572265625 72.14724731445312 3601.8544921875 72.14940643310547 4196.32568359375 72.15728759765625 4041.904052734375 72.16088104248047 4989.01904296875 72.18074035644531 5382.45703125 72.2377700805664 3427.515869140625 72.24311828613281 4682.52099609375 90.07951354980469 2915.444580078125 92.50216674804688 3470.247802734375 94.92511749267578 4063.527099609375 95.85131072998047 3174.523193359375 96.03592681884766 4052.720703125 96.05166625976562 4710.1611328125 96.06392669677734 6903.30712890625 96.07424926757812 3692.41357421875 96.09831237792969 4717.533203125 96.10725402832031 3757.07275390625 96.12688446044922 4033.694091796875 110.72050476074219 4833.486328125 119.06224060058594 3721.672119140625 124.70977020263672 4258.33447265625 134.15306091308594 5629.64794921875 134.19796752929688 3604.950439453125 134.2122039794922 5306.37841796875 138.48736572265625 4276.810546875 145.330078125 3611.033203125 148.2749481201172 3483.5966796875 149.00230407714844 3669.610107421875 149.01333618164062 3306.779541015625 149.4654541015625 3487.22119140625 150.1342315673828 4047.245849609375 151.95838928222656 3592.03515625 153.32217407226562 3982.71728515625 155.11181640625 3365.9814453125 155.4344940185547 3844.35693359375 160.06195068359375 3337.50244140625 164.84266662597656 4281.08740234375 165.58120727539062 3549.66845703125 174.48199462890625 3817.518798828125 175.50738525390625 3289.527099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676890 PEPMASS=335.077484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676890 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676890 SCANS=274 85.07205963134766 5184.1298828125 87.61234283447266 3592.650390625 93.6270751953125 3239.00537109375 95.87023162841797 3341.56298828125 95.87694549560547 4768.48388671875 95.89025115966797 5861.6640625 99.96949768066406 3384.33203125 116.27178955078125 3704.8447265625 116.3894271850586 3264.291748046875 123.86229705810547 4545.36865234375 133.43203735351562 3449.700439453125 133.9556121826172 3870.949951171875 134.03892517089844 3351.259765625 146.4628143310547 3459.377685546875 146.65419006347656 3324.60986328125 147.96347045898438 3306.074462890625 149.8997344970703 3335.246337890625 150.18397521972656 4265.400390625 153.85154724121094 3885.59375 156.48382568359375 3398.17138671875 156.9357452392578 4755.12158203125 158.78933715820312 3545.966796875 158.9435272216797 3557.360107421875 160.08087158203125 5719.25390625 160.2263946533203 3872.669921875 167.4585418701172 4286.7783203125 200.02392578125 4790.11572265625 200.05653381347656 3528.765869140625 200.09829711914062 6878.82666015625 200.16111755371094 4547.619140625 200.24110412597656 5728.0419921875 200.3218231201172 3952.745849609375 206.73988342285156 5856.07470703125 239.47732543945312 4767.38671875 261.6513366699219 6171.2958984375 263.5120849609375 3906.515380859375 267.9590148925781 3533.82275390625 277.3058776855469 3555.245361328125 282.3060302734375 3607.825439453125 283.84332275390625 12418.0009765625 307.5907897949219 6168.96826171875 322.02862548828125 3447.844970703125 330.608642578125 3473.685546875 340.2878723144531 19010.927734375 341.327392578125 3547.78759765625 341.7563171386719 7047.681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676891 PEPMASS=357.059326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676891 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676891 SCANS=284 85.07345581054688 2728.988037109375 85.08003234863281 4803.60498046875 88.35336303710938 3146.961669921875 92.95259857177734 3201.35498046875 95.84597778320312 3551.8623046875 95.85635375976562 6700.9755859375 95.86717224121094 3523.588623046875 95.90513610839844 2948.5439453125 100.80523681640625 2930.823974609375 108.42890167236328 3168.978271484375 122.0372085571289 15993.2333984375 123.0455551147461 175973.78125 133.87319946289062 4046.115966796875 133.8920440673828 4781.22900390625 133.92044067382812 3893.285400390625 133.93472290039062 4092.114990234375 141.29080200195312 3249.4169921875 167.0353240966797 43515.9765625 172.7664794921875 3518.85791015625 189.00013732910156 7052.12060546875 189.01724243164062 964409.9375 191.7028045654297 6354.46875 199.560791015625 5299.00048828125 199.9655303955078 4107.3212890625 199.9791717529297 4076.256103515625 200.0457763671875 3622.419921875 200.1417236328125 5343.1591796875 206.74630737304688 4082.194091796875 219.1304473876953 3097.7529296875 235.83511352539062 3180.287841796875 261.6629333496094 3573.813720703125 269.0799560546875 4529.27392578125 283.8442077636719 8829.1865234375 307.5755920410156 4644.72998046875 308.3431091308594 3310.907958984375 313.069091796875 19640.427734375 330.5244140625 4108.80859375 330.890869140625 4659.45263671875 340.2884521484375 4092.162109375 340.3201904296875 16708.951171875 341.7669982910156 8158.50439453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676892 PEPMASS=167.035522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676892 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676892 SCANS=270 56.298160552978516 4660.322265625 56.30085372924805 6061.103515625 56.31055450439453 6875.14111328125 56.32344436645508 6609.26123046875 56.328163146972656 6286.36474609375 56.330963134765625 5308.35107421875 56.35169219970703 6846.51220703125 56.35612869262695 5184.8232421875 56.36316680908203 4528.77099609375 56.38589096069336 4588.05224609375 56.406524658203125 3202.73876953125 56.463653564453125 3119.507080078125 58.85936737060547 3432.3427734375 62.11904525756836 3987.773193359375 67.070556640625 4532.03076171875 72.04776763916016 3804.109619140625 72.322265625 2843.076171875 72.32816314697266 4398.4951171875 72.33232116699219 3293.0439453125 72.3493423461914 6248.5673828125 72.36539459228516 5764.15576171875 72.38400268554688 4357.98046875 75.70519256591797 3897.164306640625 83.6431655883789 3605.793212890625 85.10530090332031 7609.61767578125 85.26116180419922 3341.72705078125 88.27648162841797 3958.43603515625 90.3267822265625 4708.7890625 91.2785415649414 3725.216796875 96.27305603027344 4140.7275390625 96.30021667480469 3477.759765625 96.31192016601562 3511.02001953125 96.3211441040039 5432.78466796875 96.358642578125 3230.5205078125 96.37723541259766 4354.23486328125 96.43400573730469 3284.80908203125 101.83097839355469 3874.594970703125 108.08882141113281 3669.269775390625 112.31268310546875 3343.166015625 123.0452880859375 12908.9970703125 129.8738555908203 4345.091796875 131.03616333007812 3006.93994140625 134.26918029785156 3920.771484375 134.47059631347656 3283.877685546875 134.5163116455078 5407.1923828125 144.3679962158203 3750.919189453125 146.1149444580078 3815.973388671875 148.26803588867188 3300.827880859375 148.32235717773438 3949.34375 150.36163330078125 4039.54150390625 151.2544403076172 4716.73193359375 152.35238647460938 3704.675537109375 152.36614990234375 4094.3876953125 152.3767547607422 3380.060791015625 152.82029724121094 3776.892822265625 154.87220764160156 4678.8046875 156.67715454101562 3594.031982421875 157.27101135253906 3511.2958984375 159.5039825439453 3805.974365234375 160.49749755859375 4037.909423828125 162.2700653076172 4297.01904296875 162.3515625 3786.291015625 162.36573791503906 3089.25341796875 162.3749542236328 3333.732666015625 162.40029907226562 3491.400146484375 166.9258270263672 4189.01220703125 167.32298278808594 5833.98095703125 173.021728515625 8411.2333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676893 PEPMASS=335.077576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676893 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676893 SCANS=307 86.18394470214844 3091.64892578125 96.262451171875 6497.52685546875 96.28128051757812 4340.2255859375 96.35230255126953 4008.921630859375 96.38980865478516 3596.36181640625 122.24974060058594 3159.570068359375 123.03878021240234 5052.79638671875 134.5343780517578 4623.501953125 141.2191619873047 3589.515625 141.88623046875 3594.703125 142.98622131347656 6237.66748046875 143.8317413330078 3457.76904296875 146.24557495117188 4281.98583984375 150.65757751464844 4396.15380859375 151.3413543701172 3081.78662109375 154.34315490722656 3381.794189453125 157.13121032714844 3556.95166015625 157.9395751953125 3412.072509765625 158.2107696533203 3060.025146484375 158.8372802734375 3098.1435546875 158.9409637451172 3834.468505859375 159.00743103027344 4237.1025390625 160.19137573242188 4764.509765625 160.2018280029297 4470.45947265625 163.3697967529297 3645.275634765625 168.89535522460938 4441.966796875 191.7052001953125 7017.00634765625 199.44216918945312 7631.65673828125 200.837890625 5032.05078125 200.88645935058594 3320.003662109375 201.07882690429688 4336.81005859375 201.1658935546875 4592.90380859375 206.58837890625 4910.02783203125 239.46324157714844 5220.33740234375 261.4654541015625 7073.36474609375 278.76849365234375 4540.2021484375 283.84405517578125 8676.5888671875 290.7724914550781 3827.3203125 307.5793151855469 7933.9736328125 309.1772155761719 3861.04736328125 318.4322509765625 3148.15869140625 332.2731628417969 4765.95556640625 340.400634765625 18634.171875 340.5129089355469 4258.34033203125 341.4062194824219 3643.776123046875 341.51031494140625 6713.4921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676894 PEPMASS=357.05957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/DOPAC_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_4_dihydroxyphenyl_acetic_acid_DOPAC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676894 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676894 SCANS=286 87.09664154052734 3572.279296875 89.24626922607422 3953.38037109375 93.95536804199219 3400.741455078125 96.26438903808594 3793.862548828125 96.27442169189453 4239.79833984375 96.29418182373047 4706.14990234375 96.30394744873047 4057.343994140625 96.3712387084961 4236.44189453125 97.37183380126953 4160.36279296875 102.34952545166016 3268.750732421875 105.90650939941406 3941.2587890625 112.87419128417969 3397.902099609375 113.01557922363281 3649.30029296875 116.19534301757812 4064.2265625 122.03770446777344 21286.876953125 122.49151611328125 4181.33544921875 123.03558349609375 6734.57421875 123.04582977294922 191476.78125 129.62283325195312 3155.325439453125 134.4444122314453 2977.267333984375 134.49221801757812 5756.46875 137.10581970214844 4233.66357421875 143.00018310546875 3453.040771484375 150.94473266601562 3956.93359375 152.4926300048828 4699.09619140625 155.56735229492188 3967.733154296875 159.43629455566406 3202.37451171875 166.8975830078125 3110.40234375 166.9122314453125 3689.651611328125 167.0355682373047 47603.60546875 169.95814514160156 3581.984375 175.36614990234375 3372.13623046875 186.2067413330078 4454.9404296875 187.47946166992188 3433.117431640625 187.52493286132812 4837.16162109375 188.2469482421875 5419.28955078125 188.27401733398438 7818.3125 188.974609375 9012.8759765625 189.01747131347656 1041058.6875 189.0435791015625 12086.572265625 189.0599365234375 11990.4765625 189.0675048828125 7125.77587890625 189.7614288330078 10257.134765625 189.78858947753906 7973.5263671875 199.44369506835938 6541.56591796875 200.8623046875 7587.068359375 200.90077209472656 5468.4931640625 200.96849060058594 5021.880859375 201.04942321777344 6305.1279296875 206.5757598876953 4190.42041015625 261.45123291015625 5536.37109375 280.5040283203125 3867.200927734375 283.8446044921875 10421.296875 310.650390625 3474.89208984375 313.0703430175781 25500.861328125 331.234130859375 3502.640380859375 331.9145812988281 4449.84619140625 332.1008605957031 5497.9541015625 332.2326354980469 4842.7880859375 340.3988342285156 18157.505859375 341.4866943359375 5888.0498046875 341.5784912109375 4062.40185546875 346.5271301269531 3387.34619140625 353.10040283203125 5160.6298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676895 PEPMASS=303.232513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/EicosatetraenoicAcid_Arachidonic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=EicosatetraenoicAcid_Arachidonic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCC=CCC=CCC=CCC=CCCCC(=O)O INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N PUBMED=444899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676895 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676895 SCANS=1886 73.75725555419922 3841.751953125 73.76585388183594 3632.276123046875 73.78546142578125 6970.33935546875 74.90569305419922 3921.196044921875 100.05208587646484 3781.7685546875 105.84571075439453 3729.119384765625 115.63581085205078 3505.430908203125 115.70775604248047 3174.94482421875 116.8641357421875 3341.723876953125 118.98487854003906 3159.637939453125 121.13935089111328 3307.142822265625 132.9288330078125 3928.328857421875 138.05661010742188 3234.48095703125 146.4088897705078 3290.99169921875 150.9737091064453 3906.325439453125 162.6324920654297 3479.46533203125 166.00433349609375 7460.59130859375 166.0258026123047 6488.6552734375 166.0670928955078 5422.13818359375 178.87059020996094 3241.63330078125 197.87237548828125 3472.71875 202.3299560546875 3022.259765625 205.19590759277344 33179.59765625 231.20980834960938 5310.4248046875 251.73553466796875 3602.697509765625 259.2103271484375 3836.9267578125 259.2424621582031 205313.0625 267.2101745605469 15460.1767578125 285.2218017578125 97518.03125 303.22735595703125 4838.25146484375 305.5965576171875 4149.30419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676896 PEPMASS=629.453186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/EicosatetraenoicAcid_Arachidonic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=EicosatetraenoicAcid_Arachidonic [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCC=CCC=CCC=CCC=CCCCC(=O)O INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N PUBMED=444899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676896 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676896 SCANS=1894 162.40744018554688 3359.8583984375 165.97842407226562 6174.8642578125 165.9936065673828 10292.927734375 166.00845336914062 3210.65380859375 168.54380798339844 4302.70361328125 178.4132080078125 3837.534423828125 214.764892578125 3276.17431640625 238.98904418945312 5264.73291015625 257.0273742675781 3645.28955078125 280.3623352050781 4037.87548828125 300.08331298828125 3493.470947265625 303.2301025390625 12757.005859375 339.1700134277344 3759.80029296875 340.16363525390625 5597.41015625 343.9710998535156 6963.6494140625 355.836669921875 4058.268310546875 411.7004089355469 4191.66064453125 480.7710876464844 3770.92333984375 571.6959838867188 8868.2646484375 580.7735595703125 3757.68408203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676897 PEPMASS=199.170425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FA_C12_0_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Lauric acid - FA_C12_0 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHIAUX=POULHZVOKOAJMA-UHFFFAOYSA-N PUBMED=3893.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676897 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676897 SCANS=1119 50.67436599731445 2613.259521484375 56.58835220336914 4022.796875 56.590492248535156 4716.74267578125 56.59401321411133 3336.643798828125 56.59666061401367 5535.61669921875 56.6012077331543 8237.9677734375 56.61155700683594 5897.814453125 56.616477966308594 6807.3046875 56.62179946899414 5565.92431640625 56.62480545043945 4404.99462890625 56.63650894165039 4347.31103515625 56.641761779785156 3598.296630859375 56.65333557128906 3707.861572265625 56.6654052734375 3768.58447265625 56.671512603759766 5497.7177734375 56.67715835571289 4084.168701171875 60.011131286621094 2935.533935546875 60.351932525634766 2598.980712890625 68.84110260009766 2953.838134765625 72.33512878417969 2891.78271484375 72.69963836669922 6738.5625 72.7076187133789 3294.489501953125 72.71212768554688 4697.87353515625 72.71634674072266 3421.87451171875 72.71967315673828 4097.6298828125 72.73069763183594 4559.892578125 72.7388916015625 3059.23388671875 72.7554702758789 2686.315673828125 72.78240203857422 3909.77880859375 85.0887451171875 7265.3974609375 96.79597473144531 3612.434814453125 96.81839752197266 3883.379150390625 96.9031982421875 4605.20849609375 104.68468475341797 3228.50732421875 112.11140441894531 3567.773681640625 116.13861083984375 3369.29052734375 120.14639282226562 5117.953125 121.6108627319336 2788.625732421875 135.1611785888672 3699.578125 135.17633056640625 3553.57373046875 135.2340850830078 2942.7177734375 135.26902770996094 4282.95703125 140.35585021972656 2910.43408203125 152.22091674804688 3006.34228515625 156.92213439941406 3608.92578125 167.25230407714844 4058.55859375 168.95530700683594 3188.615234375 171.5957489013672 3218.236328125 181.1602783203125 21800.005859375 191.70082092285156 4625.5703125 195.2812042236328 3511.584716796875 199.3175048828125 5080.22216796875 201.9436492919922 4359.00537109375 201.9766387939453 5602.529296875 202.074951171875 5597.9189453125 203.7887420654297 4024.3134765625 206.48475646972656 6129.96484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676898 PEPMASS=277.217438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FA_C18_3_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Linolenic acid - FA_C18_3 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC=CCC=CCC=CCCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- INCHIAUX=DTOSIQBPPRVQHS-PDBXOOCHSA-N PUBMED=5280934.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676898 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676898 SCANS=1292 70.4674072265625 4067.6298828125 72.56241607666016 3606.691650390625 72.56751251220703 5135.279296875 72.5770263671875 4096.4423828125 72.60284423828125 3941.51708984375 72.62257385253906 4466.48291015625 75.49503326416016 3170.9658203125 80.95185089111328 3393.09033203125 81.46250915527344 3479.695556640625 85.08935546875 6528.7236328125 94.47908020019531 3205.5361328125 96.60781860351562 3862.9873046875 96.6155014038086 3728.350830078125 96.6980209350586 4303.40087890625 96.75225830078125 4344.17138671875 133.11549377441406 3318.6953125 134.9199981689453 4769.99755859375 134.96751403808594 4707.76904296875 135.01991271972656 3811.91650390625 135.53353881835938 3801.542236328125 137.2294158935547 3256.444580078125 142.98873901367188 3289.835693359375 144.63685607910156 4710.251953125 147.57737731933594 3339.279541015625 147.5850830078125 3458.974853515625 150.10836791992188 4194.62109375 150.4011993408203 3529.8408203125 150.6566619873047 4008.5859375 150.79953002929688 4456.97802734375 151.24986267089844 3529.26123046875 154.42787170410156 3927.5302734375 155.11082458496094 3378.349365234375 159.58270263671875 3835.607421875 160.44772338867188 3578.36279296875 163.41758728027344 3347.60693359375 163.58963012695312 3621.46923828125 165.11410522460938 3901.600341796875 174.80029296875 4166.18505859375 179.65020751953125 4992.412109375 191.70962524414062 5052.60693359375 195.40228271484375 4006.572998046875 199.3397674560547 4286.193359375 201.5467987060547 6493.24853515625 201.6064453125 5218.23193359375 201.6302032470703 3993.63623046875 201.695556640625 4528.458984375 201.79031372070312 4586.96875 206.55715942382812 4457.14990234375 233.2295684814453 4130.88330078125 239.4622344970703 6360.7705078125 261.3788146972656 5446.1259765625 273.12628173828125 3138.15966796875 273.1467590332031 3177.477783203125 273.59539794921875 5162.5146484375 278.3893127441406 5789.7197265625 283.8455810546875 10354.181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676899 PEPMASS=115.002922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676899 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676899 SCANS=202 51.08866882324219 3263.049560546875 53.09663391113281 2735.84375 53.367919921875 2697.343017578125 58.036705017089844 2507.152587890625 58.68651580810547 3453.31005859375 58.700775146484375 6940.41162109375 58.704795837402344 3608.849853515625 58.70914077758789 3303.763916015625 58.72343063354492 2984.505859375 58.72916030883789 3575.12353515625 58.73244094848633 3123.18408203125 58.788818359375 2801.21875 59.05751419067383 2994.655029296875 66.7061996459961 2923.3271484375 71.00202941894531 4238.4921875 71.00765228271484 5397.87744140625 71.01371765136719 954552.6875 71.0206527709961 4545.54736328125 71.02185821533203 4924.91162109375 71.02774810791016 3604.802978515625 71.02913665771484 4443.95263671875 72.32884979248047 2796.837890625 72.58504486083984 2951.30859375 73.76182556152344 6957.29296875 73.76514434814453 3032.57080078125 73.76974487304688 3853.900146484375 73.77965545654297 5729.08740234375 73.78899383544922 3414.89453125 73.80200958251953 3240.648193359375 74.83887481689453 2820.63232421875 75.39278411865234 4063.58740234375 75.39877319335938 4452.85595703125 75.40764617919922 3281.19482421875 75.41549682617188 4079.781005859375 75.46589660644531 2561.4755859375 84.90213775634766 3684.900390625 87.19435119628906 2864.232421875 87.25852966308594 4095.820068359375 90.03071594238281 3042.282958984375 90.61451721191406 3173.4248046875 92.53245544433594 3060.80419921875 94.71012115478516 3777.5244140625 95.61967468261719 3152.15869140625 100.3818359375 3367.01708984375 115.00316619873047 29778.794921875 116.56690979003906 3547.063720703125 118.50188446044922 3165.0556640625 119.57559967041016 3229.029296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676900 PEPMASS=231.012604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676900 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676900 SCANS=339 56.5833854675293 3277.92724609375 58.705772399902344 4563.4892578125 58.709144592285156 4807.7685546875 58.71356964111328 7129.6025390625 58.7187614440918 4408.9736328125 58.72417449951172 4467.5615234375 58.73637008666992 3488.4150390625 58.75790023803711 4514.11181640625 59.08808517456055 3753.630126953125 63.43698501586914 3184.781005859375 66.45784759521484 3033.8876953125 70.70433044433594 3162.58935546875 71.19251251220703 3306.818359375 73.73212432861328 5031.6689453125 73.73960876464844 6983.43505859375 73.7497329711914 10887.7529296875 75.40846252441406 3904.412353515625 75.41166687011719 4566.6943359375 75.44525146484375 3315.775634765625 78.27802276611328 3951.37353515625 87.91754150390625 3512.364990234375 88.16239929199219 4114.755859375 92.3306655883789 3754.037841796875 95.08512878417969 3705.49658203125 100.47777557373047 3165.1015625 106.92269134521484 4085.26611328125 107.44527435302734 3527.97021484375 109.86249542236328 3806.4072265625 122.00666809082031 4352.14013671875 134.7486114501953 3891.1064453125 140.2177734375 3522.143798828125 165.9082489013672 6618.18017578125 165.92601013183594 7520.81396484375 165.942626953125 10741.41015625 176.7573699951172 3584.326904296875 180.61924743652344 3612.708251953125 198.77911376953125 4861.86669921875 207.07330322265625 7241.83203125 209.51522827148438 4343.12158203125 215.12774658203125 3717.034912109375 219.46597290039062 3450.939208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676901 PEPMASS=252.99469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676901 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676901 SCANS=200 57.837459564208984 2612.07421875 57.86234664916992 2653.929931640625 58.36064910888672 3013.067626953125 58.68677520751953 4101.8828125 58.689231872558594 4224.64892578125 58.69518280029297 5191.1796875 58.70389175415039 3363.016845703125 58.71245193481445 4102.19384765625 58.72394943237305 2831.48828125 58.7303352355957 3972.95068359375 58.75336837768555 3060.86962890625 58.76609802246094 3296.744140625 58.780086517333984 3102.651611328125 59.35358428955078 3098.569580078125 68.9219970703125 2975.811279296875 71.01375579833984 28152.513671875 73.7447738647461 6610.52490234375 73.75247192382812 5334.89111328125 73.7605972290039 4359.71533203125 74.4575424194336 2985.406494140625 75.40618133544922 4084.63916015625 75.43653869628906 4601.84716796875 75.47150421142578 4065.6162109375 80.48744201660156 3410.54736328125 87.18363189697266 2952.182861328125 89.82301330566406 3441.722412109375 96.69207000732422 3083.24267578125 100.34436798095703 2690.11962890625 110.01033020019531 3286.35546875 111.19247436523438 3296.65625 113.80735778808594 3235.654296875 115.00318145751953 455507.625 120.05166625976562 3423.0654296875 136.9848175048828 22412.96875 140.2547149658203 3104.438720703125 140.36141967773438 3385.891357421875 142.87051391601562 4184.70849609375 144.18890380859375 2998.496337890625 165.92388916015625 8408.8623046875 165.9539337158203 5657.6943359375 167.7251739501953 3102.979248046875 172.02944946289062 2935.09033203125 198.77304077148438 4658.3662109375 209.39404296875 2929.865966796875 209.40676879882812 3290.38134765625 209.65419006347656 4124.05810546875 241.6642303466797 3104.98046875 257.4145202636719 3225.6689453125 262.06927490234375 4361.7900390625 262.5919494628906 3714.36279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676902 PEPMASS=115.002907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676902 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676902 SCANS=199 50.16230392456055 2686.266357421875 50.43496322631836 2833.74609375 50.75532913208008 3001.729736328125 52.38692092895508 3070.423828125 52.882328033447266 2797.683349609375 53.400184631347656 2730.12255859375 53.82205581665039 2760.349853515625 58.417388916015625 4997.24560546875 58.426761627197266 3376.8642578125 58.42985916137695 6170.65869140625 58.45143127441406 4130.8291015625 58.46554946899414 3231.200439453125 58.470603942871094 4683.89501953125 58.47435760498047 3848.013916015625 61.29248809814453 3814.42724609375 64.6563720703125 2942.844482421875 71.01371002197266 946037.4375 71.02581024169922 3420.653076171875 71.02738952636719 4805.38330078125 73.79373168945312 4198.33447265625 73.80392456054688 3478.944580078125 73.8186264038086 5653.03271484375 73.82947540283203 7862.97802734375 73.83617401123047 4030.561767578125 75.02509307861328 2965.15283203125 75.04408264160156 3224.05419921875 75.04811096191406 3723.754150390625 75.111083984375 3375.45556640625 88.5091781616211 4167.61181640625 98.28063201904297 3320.55078125 115.00301361083984 29178.1328125 117.42574310302734 3185.76708984375 129.56028747558594 3385.16748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676903 PEPMASS=231.012817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676903 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676903 SCANS=200 52.43526077270508 3043.32421875 58.41193389892578 4466.18505859375 58.42538070678711 5790.66455078125 58.43144989013672 4444.42822265625 58.43416213989258 3837.362060546875 58.45128631591797 3556.46875 58.46038055419922 4036.241455078125 58.47315216064453 3570.581298828125 59.33357620239258 3544.868408203125 59.84890365600586 4057.4970703125 62.20588684082031 3871.03173828125 71.84618377685547 4540.94775390625 73.82142639160156 5737.51171875 73.82743072509766 4725.16455078125 73.85128021240234 5691.76611328125 73.85527801513672 3341.502685546875 75.04350280761719 5262.8466796875 75.06018829345703 4627.86083984375 75.07820129394531 4804.28515625 75.1104507446289 4123.7646484375 75.12995147705078 4125.0029296875 89.47371673583984 3456.412841796875 96.46611022949219 3323.1044921875 99.91889190673828 4172.0244140625 106.21993255615234 3365.147705078125 114.45774841308594 3734.69189453125 115.00316619873047 88814.6953125 125.18645477294922 3883.307373046875 142.75437927246094 3158.13330078125 146.14759826660156 3631.373046875 159.94189453125 3630.44677734375 166.02981567382812 3672.019287109375 166.0577392578125 3616.06689453125 166.08392333984375 3422.76416015625 166.1055908203125 6410.822265625 166.14413452148438 4835.7265625 166.1645965576172 4767.3388671875 166.17723083496094 3780.5087890625 179.31863403320312 3488.96826171875 191.5595703125 4872.5478515625 198.80941772460938 6484.63671875 208.41232299804688 4126.1015625 208.4989776611328 4341.4677734375 214.68341064453125 3721.926025390625 239.28033447265625 6216.6494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676904 PEPMASS=252.99469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676904 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676904 SCANS=197 55.38035583496094 3590.264404296875 55.881710052490234 3214.760009765625 57.13668441772461 2939.80859375 57.78273010253906 2600.814453125 58.41779327392578 4237.09423828125 58.421356201171875 3942.452392578125 58.43394470214844 3735.095703125 58.43894577026367 3743.03466796875 58.449954986572266 3741.2421875 58.45481491088867 3825.791748046875 58.47890090942383 3580.48486328125 58.90604782104492 2979.694580078125 59.19204330444336 2788.220703125 61.05275344848633 2957.528076171875 61.142181396484375 3165.955810546875 61.409210205078125 3159.377197265625 71.01371002197266 33652.2421875 73.73652648925781 3330.226318359375 73.76966857910156 4149.82275390625 73.7891616821289 6066.78662109375 73.79839324951172 8774.3544921875 75.03248596191406 3992.843505859375 75.04938507080078 2846.924560546875 75.05460357666016 2997.009521484375 75.07427215576172 3042.724609375 75.12013244628906 2738.4833984375 75.14779663085938 3002.462646484375 80.01764678955078 3447.36376953125 93.53437805175781 3084.137939453125 93.53684997558594 2899.481201171875 100.68395233154297 3326.59423828125 101.17003631591797 3360.127685546875 114.30567932128906 3250.710693359375 115.00312042236328 563984.125 116.15927124023438 3240.962646484375 136.98464965820312 29745.193359375 139.55482482910156 3645.189208984375 142.87644958496094 3781.930419921875 146.3702850341797 3372.76611328125 158.3839874267578 3313.145751953125 160.98324584960938 3632.20556640625 165.00436401367188 5270.7919921875 165.94398498535156 3671.21533203125 165.96267700195312 4413.07666015625 165.99256896972656 3278.31494140625 166.0259552001953 5717.5439453125 166.03518676757812 6062.83056640625 166.0472869873047 7595.01513671875 166.05870056152344 4556.0126953125 167.72996520996094 3662.1484375 172.88613891601562 3330.3095703125 188.62478637695312 3826.609619140625 191.5582733154297 3370.8212890625 207.0441436767578 4086.10009765625 207.56655883789062 3266.448486328125 208.44976806640625 3454.00732421875 226.486083984375 3064.3115234375 239.28280639648438 4868.7421875 262.07696533203125 4512.3779296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676905 PEPMASS=115.002945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676905 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676905 SCANS=212 59.072391510009766 47490.3046875 59.08314514160156 77078.421875 59.085205078125 63671.10546875 59.092525482177734 55130.94921875 59.10944747924805 66433.125 59.12608337402344 54610.91015625 70.57916259765625 44067.38671875 70.99518585205078 57419.27734375 70.99695587158203 55231.8828125 70.99853515625 105606.25 71.00055694580078 62005.9140625 71.00216674804688 96306.5546875 71.00431060791016 82320.3984375 71.00603485107422 108519.953125 71.00745391845703 138575.640625 71.01375579833984 21647604.0 71.02213287353516 94255.671875 71.02384185791016 112226.671875 71.02576446533203 96655.265625 71.02921295166016 114891.3828125 73.7472152709961 55197.6015625 73.76245880126953 147320.421875 73.76905822753906 73281.1953125 73.78131866455078 53544.12109375 75.88872528076172 58696.4609375 75.94805145263672 52572.00390625 81.13949584960938 51280.25 82.49420166015625 44114.82421875 88.4819107055664 46234.26171875 95.74481964111328 45878.80078125 97.31796264648438 47432.51953125 100.50493621826172 52955.8671875 101.02945709228516 54254.125 101.09498596191406 40654.1953125 101.12635040283203 52226.796875 109.28778076171875 44222.99609375 114.94678497314453 65425.875 114.9493408203125 108110.65625 114.95745086669922 83029.21875 114.9606704711914 106815.921875 114.96466827392578 104640.1875 114.96836853027344 112093.1796875 114.9721450805664 123286.3125 114.97593688964844 127624.8359375 114.97956085205078 151285.78125 114.98324584960938 172856.578125 114.99028778076172 216677.390625 115.00320434570312 34410296.0 115.01521301269531 83301.90625 115.02014923095703 209499.265625 115.02427673339844 158648.40625 115.02812194824219 152138.765625 115.03153228759766 133164.3125 115.03524017333984 149586.296875 115.03939056396484 91898.3203125 115.0429458618164 94830.6640625 115.04633331298828 122337.15625 115.0582275390625 56080.19921875 115.06139373779297 75933.15625 115.06868743896484 75959.4453125 117.85588836669922 46313.859375 128.6021270751953 42595.08984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676906 PEPMASS=231.012894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676906 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676906 SCANS=213 50.270755767822266 3439.87890625 53.11003112792969 3269.897705078125 59.07685089111328 4978.06494140625 59.093807220458984 3775.432373046875 59.11243438720703 4964.412109375 59.121849060058594 4356.68359375 59.14574432373047 4907.4853515625 66.96851348876953 3562.86083984375 71.01372528076172 361370.0625 72.46871948242188 3290.729736328125 73.7496109008789 3202.823486328125 73.75444793701172 3699.56884765625 73.75914001464844 4817.37255859375 73.77082824707031 5239.21435546875 73.7761459350586 7962.38671875 73.77996063232422 6502.8701171875 75.88627624511719 3645.47705078125 75.89678955078125 4170.560546875 77.2345962524414 3616.314697265625 78.40567779541016 2919.9599609375 84.6392822265625 3358.023681640625 88.82913208007812 3965.616943359375 101.14043426513672 4021.3056640625 103.64800262451172 4426.61474609375 103.95063781738281 4113.41943359375 103.95539855957031 3269.004638671875 104.2159652709961 3927.95703125 104.24961853027344 4151.4736328125 104.25891876220703 4363.6123046875 105.91349792480469 4250.1416015625 105.97439575195312 4277.43310546875 106.23101806640625 7461.87939453125 106.2486572265625 3521.177490234375 106.27430725097656 3617.462890625 106.287353515625 5055.1220703125 106.45597076416016 3828.2802734375 106.5521469116211 13093.623046875 106.56348419189453 9248.4560546875 106.85638427734375 5093.37939453125 106.87124633789062 11217.509765625 106.88015747070312 4528.6259765625 106.88369750976562 3406.273193359375 106.90418243408203 4670.29833984375 107.19202423095703 4004.460205078125 108.60266876220703 4254.7841796875 108.89744567871094 3854.092529296875 108.92805480957031 13533.283203125 108.94170379638672 4164.58349609375 108.95022583007812 5437.81201171875 108.95582580566406 5493.00634765625 108.97720336914062 7639.58251953125 108.98564147949219 13451.763671875 109.21353149414062 4937.64892578125 109.23837280273438 4226.923828125 109.26036071777344 34560.60546875 109.26714324951172 47192.66015625 109.27629852294922 9007.6015625 109.30783081054688 5143.32470703125 109.5523452758789 7092.48828125 109.57760620117188 6741.66650390625 109.59172058105469 15578.1435546875 109.6032485961914 9886.3955078125 109.70813751220703 4771.8154296875 109.73799896240234 3578.354736328125 109.82910919189453 4612.8076171875 109.90971374511719 6601.28125 109.9292221069336 4482.75537109375 110.1397705078125 3693.05712890625 111.386474609375 4868.99072265625 111.55970764160156 4123.1474609375 111.5664291381836 6203.248046875 111.62925720214844 3506.73291015625 111.72608184814453 15592.6220703125 111.73614501953125 25110.02734375 111.7529067993164 9640.662109375 111.76025390625 4355.22412109375 111.7802734375 7266.01953125 111.78921508789062 11145.6884765625 111.99888610839844 4780.9443359375 112.07296752929688 63924.86328125 112.08174896240234 88874.2421875 112.09104919433594 11564.2958984375 112.1030502319336 5222.2998046875 112.37989044189453 6012.59716796875 112.40292358398438 8503.466796875 112.41830444335938 18742.2578125 112.42729187011719 14773.78125 112.7505874633789 6526.2978515625 112.79009246826172 3983.895263671875 113.74676513671875 5253.56201171875 114.4615707397461 4504.3232421875 114.46770477294922 7056.0048828125 114.57927703857422 5339.69921875 114.63056945800781 5046.93798828125 114.63675689697266 7464.111328125 114.64762115478516 32366.9375 114.66511535644531 11200.103515625 114.6920394897461 7883.1611328125 114.6973648071289 8837.607421875 114.82765197753906 3911.092041015625 114.830322265625 7400.765625 114.8494644165039 5606.42333984375 114.85289001464844 7710.2919921875 114.85624694824219 6963.45751953125 114.86113739013672 6054.52783203125 114.86741638183594 8084.23291015625 114.88253021240234 11427.6640625 114.89010620117188 6536.7548828125 114.89363098144531 8581.6689453125 114.89788055419922 7065.1005859375 114.9010238647461 10595.18359375 114.91693115234375 7191.7890625 114.92024993896484 9118.7236328125 114.92337799072266 14296.9921875 114.93421173095703 13450.7412109375 114.93927001953125 12366.4609375 114.94207763671875 19355.150390625 114.94599914550781 15051.6796875 114.94976806640625 21232.521484375 114.96063232421875 24356.0703125 114.96444702148438 26135.763671875 114.96857452392578 22914.69921875 114.97196960449219 31585.595703125 114.97953033447266 28420.337890625 114.98353576660156 32218.212890625 114.98674774169922 41665.44921875 115.00315856933594 6696542.5 115.0168685913086 43577.58203125 115.02363586425781 43671.33203125 115.02790832519531 34460.83203125 115.03155517578125 33073.7578125 115.03548431396484 25110.20703125 115.03923034667969 21219.50390625 115.04307556152344 22465.3203125 115.05000305175781 28164.18359375 115.05449676513672 16770.796875 115.0574951171875 18812.537109375 115.06149291992188 14115.005859375 115.06586456298828 12386.763671875 115.06854248046875 12349.302734375 115.07313537597656 10618.494140625 115.07625579833984 12450.9814453125 115.08001708984375 13029.8173828125 115.08404541015625 9634.5625 115.08853149414062 6616.70849609375 115.09215545654297 7565.70556640625 115.09485626220703 10539.517578125 115.09879302978516 10283.912109375 115.10265350341797 8277.939453125 115.10614776611328 10380.0498046875 115.1126708984375 9185.0986328125 115.11723327636719 10805.8515625 115.12459564208984 9056.8310546875 115.12849426269531 5637.17333984375 115.1328353881836 7156.205078125 115.13959503173828 8262.5810546875 115.1513442993164 5258.529296875 115.1550521850586 5034.0029296875 115.15850067138672 6994.79736328125 115.16600036621094 5664.27587890625 115.29705047607422 6009.6044921875 115.30355072021484 8938.654296875 115.3092269897461 6823.37744140625 115.31353759765625 6806.35791015625 115.3348159790039 5412.29248046875 115.34073638916016 11492.0927734375 115.35813903808594 29056.287109375 115.36567687988281 19769.056640625 115.42839813232422 6469.26171875 115.53685760498047 6467.96728515625 115.54710388183594 4756.40966796875 115.7359390258789 5725.65625 115.74250030517578 5351.1064453125 116.54761505126953 3825.869873046875 116.9958724975586 4263.62646484375 117.27815246582031 3879.20751953125 117.48759460449219 5430.056640625 117.64379119873047 4416.3564453125 117.67198181152344 21655.076171875 117.6900405883789 10325.4150390625 117.72042846679688 6214.35205078125 118.0373764038086 92969.1328125 118.04634094238281 62828.4609375 118.05726623535156 12752.4140625 118.09349822998047 4682.703125 118.17035675048828 4257.541015625 118.3555908203125 13246.7451171875 118.36458587646484 7851.89990234375 118.3941421508789 8787.3095703125 118.40361785888672 5435.55908203125 118.41214752197266 21890.880859375 118.42137145996094 14247.1787109375 118.59855651855469 4745.869140625 118.60926818847656 4382.373046875 118.70890045166016 5331.25439453125 118.79698944091797 4799.2763671875 120.74893951416016 4109.52783203125 120.82173156738281 14746.6015625 121.19921875 43664.00390625 121.20794677734375 27236.060546875 121.22299194335938 5390.51806640625 121.2425537109375 4975.18115234375 121.52958679199219 12602.28515625 121.53837585449219 3919.199951171875 121.58746337890625 10850.0185546875 121.59751892089844 12146.525390625 121.78221130371094 4157.1455078125 122.00041961669922 5490.24365234375 124.08299255371094 5893.6455078125 124.09793090820312 10769.888671875 124.49049377441406 22993.908203125 124.83443450927734 10053.8037109375 124.89141082763672 5522.67431640625 124.90595245361328 11004.3544921875 124.91801452636719 4206.91357421875 125.29718017578125 4574.48779296875 125.3140869140625 5484.6318359375 126.03629302978516 4225.4091796875 127.4974365234375 4832.49560546875 127.51449584960938 5460.42138671875 127.91541290283203 8581.904296875 127.92628479003906 7854.49853515625 128.27719116210938 5007.380859375 128.34799194335938 5488.7685546875 142.86192321777344 4768.43701171875 152.871826171875 4073.38720703125 165.98770141601562 7419.46923828125 166.000732421875 12090.4580078125 209.238525390625 3550.865966796875 210.7991485595703 4397.93994140625 210.8502197265625 4877.146484375 213.801025390625 3365.03466796875 213.8160400390625 3853.21337890625 239.2544403076172 5749.80517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676907 PEPMASS=252.99472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676907 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676907 SCANS=218 58.79950714111328 2350.423583984375 58.800743103027344 2306.228271484375 59.08745574951172 3814.952392578125 59.0905876159668 3362.6650390625 59.09398651123047 3777.802734375 59.09498977661133 3900.843017578125 59.1303825378418 3684.595947265625 59.135467529296875 3198.030517578125 59.13935852050781 4317.5634765625 59.15264892578125 2909.1787109375 70.6868896484375 3093.0546875 71.01367950439453 55231.75390625 71.3535385131836 2765.612548828125 73.63507843017578 3324.26318359375 73.79203033447266 5444.00732421875 73.79999542236328 4336.3359375 73.80400085449219 5335.7880859375 75.74407958984375 3332.336669921875 75.89652252197266 4875.509765625 84.78805541992188 3108.7109375 85.249755859375 2891.22021484375 86.24491882324219 3031.463134765625 90.36746215820312 3077.33740234375 94.68267059326172 3111.780029296875 100.16233825683594 3051.816162109375 101.04357147216797 4357.4052734375 102.83455657958984 3650.316162109375 113.15249633789062 3145.799072265625 113.85025787353516 3667.869873046875 114.98661041259766 5386.17919921875 115.00315856933594 1073022.375 115.01620483398438 7237.2890625 115.02862548828125 3165.653564453125 115.0316390991211 5010.8076171875 124.65956115722656 3474.65673828125 134.53529357910156 3143.83740234375 136.942626953125 3535.376708984375 136.98477172851562 52731.12890625 141.2500457763672 2974.849853515625 145.24884033203125 3333.664794921875 165.00318908691406 7860.498046875 166.0284423828125 6317.2177734375 166.05038452148438 8312.5947265625 166.06280517578125 5752.50439453125 166.0998077392578 3524.96728515625 166.1056365966797 3273.6201171875 166.12355041503906 4630.36572265625 167.62538146972656 5361.634765625 173.3459014892578 3779.9814453125 174.1149444580078 3729.351318359375 178.14956665039062 3477.358642578125 181.55532836914062 3617.347900390625 191.5300750732422 4700.50390625 198.20343017578125 3536.946044921875 206.94140625 4044.8701171875 208.99273681640625 4180.708984375 210.89552307128906 3454.711669921875 210.92892456054688 3748.464111328125 211.19515991210938 3397.151611328125 218.3545684814453 3480.224609375 230.04379272460938 2890.980712890625 244.21446228027344 3075.656982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676908 PEPMASS=115.002975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676908 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676908 SCANS=214 51.001033782958984 42072.1328125 51.721595764160156 41878.67578125 52.23847961425781 39171.26171875 57.118595123291016 50779.93359375 59.281097412109375 58847.59765625 59.28561019897461 55770.6640625 59.2886962890625 47751.9765625 59.29050064086914 41431.40234375 59.29730224609375 51801.29296875 59.31122589111328 48050.29296875 59.31535339355469 47381.16015625 62.17043685913086 40676.42578125 65.74723052978516 42472.43359375 70.99713897705078 61256.0625 70.9985122680664 98266.7265625 71.00057983398438 76263.5390625 71.0022201538086 114086.25 71.00406646728516 149033.4375 71.00579833984375 109872.546875 71.00782775878906 110894.828125 71.0137939453125 23896540.0 71.02044677734375 116195.8203125 71.02202606201172 125616.1328125 71.02399444580078 102820.5390625 71.02571868896484 110345.5234375 71.02754974365234 89876.546875 71.02935028076172 102180.96875 73.75532531738281 61193.05859375 73.76622009277344 57777.5859375 73.7707748413086 35769.1875 73.77787780761719 47703.95703125 73.78961181640625 58768.4375 73.79263305664062 58372.02734375 73.80125427246094 58566.03125 73.80577850341797 49123.9375 74.23841094970703 38697.546875 76.1452865600586 55473.578125 76.18260192871094 59739.08984375 76.21802520751953 55574.51171875 77.22736358642578 40132.81640625 78.98616790771484 37799.58984375 81.72523498535156 39661.49609375 84.90604400634766 43801.25390625 90.22571563720703 39704.25390625 91.94834899902344 37784.03515625 94.73954010009766 42584.0078125 99.38725280761719 46053.546875 101.3700942993164 62225.36328125 109.06092071533203 41806.13671875 113.34786987304688 46198.203125 114.87498474121094 65266.7265625 114.87926483154297 57191.41015625 114.88335418701172 51775.90234375 114.8860855102539 96103.2421875 114.90104675292969 91469.1640625 114.91228485107422 118777.46875 114.9200668334961 78804.40625 114.92378234863281 91373.6328125 114.92716217041016 125469.859375 114.93146514892578 98563.671875 114.93482208251953 106165.609375 114.93850708007812 133619.625 114.94236755371094 127795.84375 114.94578552246094 177297.625 114.95323181152344 177011.453125 114.95706939697266 190603.0625 114.96134185791016 170074.265625 114.96440887451172 238649.703125 114.96868133544922 196691.625 114.97195434570312 273559.09375 114.97930908203125 358203.53125 114.98331451416016 356591.15625 114.9870376586914 302777.46875 114.99087524414062 308952.4375 115.00325012207031 63441148.0 115.01741027832031 295608.28125 115.02025604248047 390509.09375 115.02437591552734 296303.03125 115.02796173095703 277598.875 115.03160095214844 273538.28125 115.03558349609375 233557.296875 115.0389633178711 239667.46875 115.04293060302734 201369.8125 115.04652404785156 190580.15625 115.05052185058594 144949.65625 115.05419921875 146902.953125 115.05767822265625 189076.78125 115.06155395507812 120808.25 115.06523132324219 124775.890625 115.0693588256836 120625.953125 115.07254791259766 118636.9765625 115.07621765136719 140783.265625 115.08058166503906 83775.2109375 115.08390045166016 89728.703125 115.08804321289062 79646.15625 115.09109497070312 125886.28125 115.09851837158203 127637.0078125 115.10603332519531 85518.9453125 115.11457061767578 46127.06640625 115.11734008789062 74190.59375 115.12837219238281 88889.5703125 115.13585662841797 83768.140625 120.04645538330078 45802.68359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676909 PEPMASS=231.012848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676909 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676909 SCANS=211 53.68571090698242 3601.52197265625 59.2972526550293 5097.58447265625 59.312782287597656 3832.005615234375 59.33783721923828 3805.712890625 71.0137710571289 485381.75 71.96793365478516 3497.100341796875 73.72806549072266 4195.7724609375 73.73162078857422 5861.75830078125 73.73770141601562 3960.82421875 73.74506378173828 6812.55224609375 73.75618743896484 3369.404296875 73.77967834472656 4952.28564453125 75.3372573852539 3351.638671875 76.14669036865234 3766.17578125 76.1611328125 5486.81689453125 96.17951202392578 4360.02197265625 96.49320220947266 3343.054443359375 96.93099212646484 5566.0703125 101.402587890625 4736.8095703125 101.45184326171875 4118.65087890625 102.96495056152344 4613.05078125 103.59361267089844 4318.9404296875 103.90414428710938 4866.08740234375 104.20951843261719 5269.25634765625 104.29314422607422 4486.07666015625 104.53522491455078 4738.8896484375 105.04247283935547 4901.34814453125 105.25315856933594 4761.142578125 105.30904388427734 4998.5966796875 105.84745025634766 4562.48974609375 106.02143859863281 3732.718505859375 106.06237030029297 4269.12353515625 106.2776107788086 3568.9208984375 106.28227996826172 4527.9326171875 106.91287994384766 4067.539306640625 107.16828918457031 3843.4091796875 107.91378784179688 4303.26123046875 108.14619445800781 5115.98291015625 108.56900787353516 5128.71142578125 109.97545623779297 3770.99072265625 110.98432922363281 6530.8046875 111.44498443603516 5604.30810546875 111.73685455322266 4288.64501953125 111.77938079833984 15211.4169921875 111.78767395019531 16418.78125 112.07271575927734 18184.59375 112.080810546875 16845.650390625 112.1226577758789 6882.6748046875 112.41814422607422 4440.89794921875 114.27410888671875 5058.73095703125 114.29756927490234 4055.3310546875 114.30008697509766 4055.523193359375 114.46753692626953 11069.9052734375 114.4855728149414 4903.76123046875 114.48832702636719 4915.197265625 114.62694549560547 5183.25048828125 114.6301498413086 6010.48388671875 114.63719177246094 23754.30078125 114.6468734741211 40359.21875 114.6553726196289 21511.662109375 114.72062683105469 5463.28125 114.77069091796875 10697.060546875 114.80789184570312 5843.24560546875 114.81256866455078 5579.869140625 114.81552124023438 9276.87109375 114.83373260498047 10566.7451171875 114.84188842773438 9702.2529296875 114.84524536132812 6903.591796875 114.8563003540039 16907.3671875 114.86382293701172 10030.8876953125 114.86833190917969 13827.23046875 114.87517547607422 9367.1005859375 114.88237762451172 14222.7744140625 114.8863754272461 16413.287109375 114.90100860595703 17267.650390625 114.90495300292969 15931.6123046875 114.90866088867188 18566.458984375 114.91617584228516 13211.5205078125 114.91996765136719 16485.890625 114.92353820800781 18630.76171875 114.92720031738281 22471.81640625 114.93169403076172 14711.2021484375 114.93496704101562 19869.142578125 114.94193267822266 30689.21875 114.94599151611328 26526.2109375 114.94978332519531 28088.087890625 114.95367431640625 22285.466796875 114.95711517333984 25846.703125 114.96455383300781 37254.86328125 114.96817016601562 48582.57421875 114.97217559814453 43155.44921875 114.97601318359375 51098.203125 114.98301696777344 59479.359375 114.98686218261719 66615.9921875 114.99140930175781 45418.77734375 115.00318908691406 10114884.0 115.01704406738281 57961.328125 115.02375793457031 59680.19140625 115.02769470214844 73876.5078125 115.03178405761719 43328.83984375 115.03544616699219 42382.53125 115.03966522216797 27260.517578125 115.04283142089844 30160.9453125 115.04641723632812 33997.625 115.0504379272461 29042.716796875 115.05388641357422 32545.04296875 115.05799102783203 23529.251953125 115.06147766113281 20942.3359375 115.06605529785156 16753.041015625 115.06880950927734 21551.201171875 115.0732650756836 17017.33984375 115.07612609863281 27667.431640625 115.08097076416016 15402.353515625 115.08375549316406 18112.302734375 115.08788299560547 13514.064453125 115.09123992919922 17695.71875 115.09497833251953 19502.2265625 115.0990982055664 13499.19140625 115.10242462158203 13888.2294921875 115.11029815673828 14011.3447265625 115.11335754394531 16191.0849609375 115.11732482910156 16374.0732421875 115.12132263183594 12345.23046875 115.12811279296875 11561.060546875 115.13214874267578 16896.755859375 115.13969421386719 12613.1162109375 115.14389038085938 14328.22265625 115.14665222167969 9390.654296875 115.1510238647461 8690.4951171875 115.15514373779297 8267.5751953125 115.15886688232422 10465.9248046875 115.16212463378906 10737.765625 115.16582489013672 10187.2568359375 115.17391967773438 8191.8759765625 115.1768569946289 10510.345703125 115.18155670166016 6177.93359375 115.18463897705078 11733.634765625 115.19513702392578 10052.4091796875 115.20049285888672 5107.6162109375 115.20318603515625 9704.8359375 115.24421691894531 9020.544921875 115.25907135009766 6682.40185546875 115.28584289550781 5852.33349609375 115.28916931152344 4921.5400390625 115.29788970947266 6322.38623046875 115.30409240722656 7879.408203125 115.31163787841797 8125.2958984375 115.32959747314453 4324.919921875 115.33409881591797 7164.62060546875 115.34195709228516 4832.8466796875 115.34558868408203 7224.07470703125 115.35765838623047 56181.3203125 115.36457061767578 33414.2890625 115.37532043457031 13873.40234375 115.3868408203125 7836.8203125 115.38971710205078 5317.42724609375 115.4307861328125 10523.537109375 115.51740264892578 4794.564453125 115.53739166259766 16273.2861328125 115.54364013671875 9976.55859375 115.73438262939453 6820.80859375 116.007080078125 8179.125 118.03759002685547 27609.84765625 118.04652404785156 11450.3203125 118.05512237548828 7243.21875 118.35641479492188 28654.779296875 118.36494445800781 10466.3095703125 118.41287231445312 4965.103515625 118.73220825195312 6268.84619140625 119.23993682861328 7404.25341796875 125.25419616699219 4938.029296875 125.51335906982422 5606.107421875 126.27576446533203 4684.89111328125 126.78379821777344 5656.0751953125 138.64016723632812 5848.408203125 139.5676727294922 4697.15771484375 141.66879272460938 4185.12109375 141.71432495117188 4403.0146484375 158.0393829345703 3712.653564453125 165.91603088378906 8940.830078125 165.92840576171875 6659.142578125 165.97349548339844 4626.3564453125 170.4821014404297 4241.67626953125 191.54493713378906 4725.244140625 198.5898895263672 6588.18505859375 211.5922393798828 4806.072265625 211.71243286132812 4899.1103515625 230.40834045410156 3892.6796875 231.0130615234375 126723.0625 232.01683044433594 19056.53515625 239.2613067626953 4945.8955078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676910 PEPMASS=252.99469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FumaricAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FumaricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(=CC(=O)O)C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676910 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676910 SCANS=226 58.381080627441406 2605.08447265625 59.27446365356445 3370.371826171875 59.2835693359375 4878.92626953125 59.29246139526367 2693.79833984375 59.29745864868164 4217.11669921875 59.301815032958984 3954.00341796875 59.3099250793457 2907.838623046875 59.31391143798828 3042.96826171875 59.32662582397461 2774.50439453125 59.34395217895508 4348.748046875 59.35623550415039 3985.818359375 61.074337005615234 2938.855712890625 61.6716423034668 3385.272216796875 63.7275276184082 2956.81884765625 67.79723358154297 3292.6298828125 70.07743835449219 2731.20947265625 71.0136947631836 45506.19921875 73.13710021972656 3112.798583984375 73.750244140625 2877.265869140625 73.7552261352539 3291.7255859375 73.7680435180664 5504.0078125 73.7737045288086 4993.2978515625 73.77925109863281 6333.21240234375 75.02900695800781 2787.099853515625 76.1460952758789 2825.987548828125 76.16321563720703 3728.066650390625 76.18888854980469 3201.300537109375 76.19847106933594 4184.20068359375 79.9140853881836 3184.62548828125 95.23931121826172 3506.541748046875 101.38763427734375 5495.0849609375 101.47164916992188 3142.556396484375 108.61866760253906 3351.408935546875 114.98658752441406 6313.328125 115.00318908691406 934337.625 115.01716613769531 4369.24853515625 115.02008056640625 4876.77734375 136.98480224609375 51267.03515625 141.64877319335938 3563.74658203125 141.68971252441406 4001.63623046875 142.8640899658203 5580.10546875 149.44723510742188 4269.154296875 160.10836791992188 3662.291259765625 165.0030975341797 5881.81005859375 165.94960021972656 4084.25830078125 165.9674835205078 3135.673583984375 165.9900665283203 8994.6533203125 166.01275634765625 4967.6865234375 170.7786407470703 3070.22265625 172.02296447753906 3220.16943359375 185.38204956054688 3338.444091796875 191.5028533935547 3813.802001953125 196.8693084716797 3010.208251953125 198.59071350097656 5213.533203125 206.8976287841797 3590.866455078125 211.5136260986328 4997.90625 239.26260375976562 4586.12451171875 261.8522644042969 5669.62158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676911 PEPMASS=253.119995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FUROSINE-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FUROSINE [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N INCHI=InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17) INCHIAUX=YQHPCDPFXQXCMV-UHFFFAOYSA-N PUBMED=14497053.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676911 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676911 SCANS=8 65.64045715332031 2050.540771484375 65.73725891113281 1785.2994384765625 65.88593292236328 1629.81640625 66.0743637084961 2452.577880859375 66.56996154785156 1675.392822265625 67.58065795898438 1869.30126953125 68.4461669921875 1970.0439453125 68.59017181396484 2529.688720703125 68.59142303466797 2763.770751953125 68.5937271118164 3764.52490234375 68.59590148925781 3068.509033203125 68.59886169433594 3528.79638671875 68.60005187988281 4715.34375 68.6009292602539 5078.01220703125 68.60224151611328 2985.5 68.60337829589844 6180.19970703125 68.60502624511719 5467.7578125 68.60665893554688 6576.98779296875 68.6079330444336 8843.7998046875 68.61029052734375 10187.6474609375 68.6114501953125 3110.4228515625 68.61236572265625 7224.865234375 68.6129379272461 6406.20458984375 68.61380004882812 10085.9765625 68.61515045166016 8458.6748046875 68.61651611328125 9113.7373046875 68.6174087524414 8196.33984375 68.61878204345703 7846.47607421875 68.61978912353516 10236.5830078125 68.62150573730469 9677.7900390625 68.62290954589844 3657.354248046875 68.62446594238281 14047.1728515625 68.62670135498047 12478.8955078125 68.6279525756836 7802.76171875 68.63020324707031 12468.3486328125 68.6314926147461 7375.58544921875 68.63211059570312 5845.28076171875 68.63304901123047 6620.919921875 68.63456726074219 5783.07177734375 68.63594055175781 5032.5654296875 68.63755798339844 7288.74560546875 68.63883209228516 6667.3193359375 68.63960266113281 8304.8837890625 68.64045715332031 4428.9453125 68.64151763916016 3905.78466796875 68.64261627197266 6764.68701171875 68.64521026611328 2514.158935546875 68.64618682861328 2912.347412109375 68.64681243896484 3191.4736328125 68.64849853515625 3831.99658203125 68.6495361328125 4594.71923828125 68.650390625 3435.588134765625 68.65282440185547 4462.94482421875 68.65447998046875 3561.46728515625 68.65545654296875 2988.55078125 68.65753936767578 5819.85546875 68.65936279296875 3347.21435546875 68.66087341308594 2910.41455078125 68.66299438476562 5456.14892578125 68.66373443603516 4494.767578125 68.6673355102539 4374.17578125 68.66960144042969 5642.5986328125 68.67079162597656 4188.38037109375 68.67267608642578 6369.69921875 68.67404174804688 5155.01416015625 68.67469787597656 3777.60693359375 68.67562103271484 7549.7529296875 68.67642974853516 4930.00341796875 68.67800903320312 3375.60595703125 68.67960357666016 6797.154296875 68.68009185791016 7037.6337890625 68.68096160888672 4145.82373046875 68.6817855834961 2670.46142578125 68.68405151367188 4349.548828125 68.685546875 3395.903564453125 68.68639373779297 5278.92626953125 68.68722534179688 5052.42529296875 68.68836975097656 2180.131103515625 68.68922424316406 6104.52197265625 68.69059753417969 2624.67919921875 68.69122314453125 4397.7158203125 68.69214630126953 4645.12109375 68.69403839111328 3823.585693359375 68.69612884521484 5524.9658203125 68.6966552734375 5979.79150390625 68.69741821289062 3226.75537109375 68.69914245605469 3160.411865234375 68.70040893554688 2578.3818359375 68.70208740234375 3303.970947265625 68.70296478271484 2859.716064453125 68.70378875732422 3773.910888671875 68.7056884765625 4430.123046875 68.7076187133789 4056.486572265625 68.70867156982422 4059.6318359375 68.70960235595703 2257.480712890625 68.71098327636719 2973.90966796875 68.71304321289062 4230.12841796875 68.71392059326172 1815.4527587890625 68.71959686279297 2831.47314453125 68.72014617919922 3058.830322265625 68.72127532958984 1873.8770751953125 68.72230529785156 3265.285888671875 68.72510528564453 2683.61865234375 68.72694396972656 2385.031982421875 68.72925567626953 2401.473876953125 68.72965240478516 2547.315185546875 68.74085235595703 1796.3087158203125 68.74188995361328 2264.58984375 68.74620819091797 1980.9306640625 68.8831558227539 1999.723876953125 69.0000228881836 2017.6142578125 69.44134521484375 2272.947998046875 69.53435516357422 1756.7764892578125 69.6669692993164 2538.672119140625 70.48919677734375 1854.30322265625 70.80309295654297 1744.8570556640625 71.89653778076172 1839.604248046875 72.45637512207031 1624.0601806640625 72.90965270996094 1843.4100341796875 73.2023696899414 1836.125244140625 73.83016967773438 1616.7484130859375 73.85858917236328 1839.7474365234375 77.70136260986328 2017.3458251953125 82.36998748779297 2019.2919921875 82.54137420654297 2058.67333984375 82.55125427246094 1921.9764404296875 82.6277084350586 1979.94189453125 82.65557098388672 1819.548583984375 83.92220306396484 2076.32958984375 84.00592041015625 2016.033447265625 84.61952209472656 1959.58984375 85.3174057006836 1788.1614990234375 85.32166290283203 2267.910888671875 85.32585906982422 4834.42626953125 85.32759094238281 1980.239013671875 85.3297348022461 5662.9404296875 85.33120727539062 6281.78955078125 85.3328857421875 6659.9208984375 85.3347396850586 3417.504150390625 85.3362045288086 2730.314453125 85.33670043945312 2321.698974609375 85.33831787109375 3713.410888671875 85.33983612060547 4347.03857421875 85.3449478149414 2804.906982421875 85.34673309326172 2344.6982421875 85.34760284423828 2197.000732421875 86.426025390625 1667.444580078125 87.88253784179688 1920.9188232421875 88.08223724365234 1765.6568603515625 88.66239166259766 4942.5 89.04531860351562 2075.76123046875 91.32209014892578 1890.7239990234375 91.32878875732422 2230.7880859375 91.3299560546875 1974.383544921875 91.33426666259766 5081.52490234375 91.33805084228516 6295.587890625 91.33937072753906 3156.406982421875 91.34090423583984 4956.7646484375 91.34326934814453 4374.83642578125 91.34463500976562 2828.660888671875 91.34619140625 3927.58544921875 91.34771728515625 5145.76318359375 91.34944152832031 4591.9033203125 91.35091400146484 6778.83349609375 91.35257720947266 4018.080078125 91.3539810180664 5723.73291015625 91.35478973388672 6154.193359375 91.3575210571289 4182.57421875 91.359619140625 8018.42822265625 91.3632583618164 10670.1220703125 91.36589050292969 10346.1640625 91.36846160888672 8549.1181640625 91.37017059326172 7235.17626953125 91.37158203125 6401.845703125 91.37293243408203 5675.47900390625 91.37506866455078 2448.003662109375 91.37670135498047 5849.08642578125 91.37904357910156 4501.333984375 91.38008880615234 3151.102783203125 91.38176727294922 2914.7236328125 91.38310241699219 4066.529052734375 91.38451385498047 3250.954345703125 91.39851379394531 2082.514404296875 91.40528106689453 3351.88134765625 91.40812683105469 2617.343994140625 91.41038513183594 4506.14453125 91.41268157958984 1987.7474365234375 91.41405487060547 3896.193115234375 91.41665649414062 4063.451416015625 91.41928100585938 3320.697265625 91.42052459716797 3584.794189453125 91.42230987548828 2940.50146484375 91.4286117553711 3230.946533203125 91.4294204711914 3194.84375 91.43092346191406 2121.312255859375 91.43206787109375 2488.62060546875 91.43370056152344 5132.099609375 91.43925476074219 5328.38427734375 91.44192504882812 6404.13525390625 91.44449615478516 5566.02392578125 91.44625091552734 5729.65625 91.44766235351562 3180.052490234375 91.4534912109375 3403.401611328125 91.45503234863281 3541.281982421875 91.4560775756836 1530.039794921875 91.4578857421875 2215.72021484375 91.45928192138672 2815.544677734375 91.46088409423828 2560.92041015625 91.46353912353516 2519.2158203125 91.46464538574219 3123.295654296875 91.46735382080078 5001.8984375 91.46987915039062 3569.942626953125 91.47164916992188 3042.37890625 91.47827911376953 2127.90576171875 91.47921752929688 2088.629638671875 91.48172760009766 2275.9150390625 91.48460388183594 2430.71044921875 91.49168395996094 2553.792236328125 91.492919921875 3432.33349609375 91.50987243652344 3101.22900390625 91.51765441894531 2091.60791015625 91.5426254272461 1607.468505859375 91.54348754882812 1532.8150634765625 91.54659271240234 2214.43310546875 91.55941009521484 1830.2852783203125 91.77124786376953 2085.152587890625 102.70580291748047 1750.003662109375 103.24605560302734 2083.67041015625 106.28707122802734 1674.6632080078125 107.27959442138672 1759.0328369140625 107.97901916503906 1915.416259765625 111.22222137451172 1693.5994873046875 111.22344207763672 1676.158203125 112.16146850585938 1985.1795654296875 112.64509582519531 1641.4954833984375 115.72630310058594 2148.75048828125 117.1323471069336 1650.6900634765625 119.05841064453125 2445.0888671875 123.70221710205078 1742.5838623046875 126.05613708496094 28244.00390625 126.49724578857422 1876.25341796875 127.54256439208984 1690.8831787109375 127.5458755493164 1771.7352294921875 127.56011199951172 1921.1763916015625 127.56137084960938 3325.480224609375 127.56892395019531 2449.4755859375 127.57706451416016 3129.830078125 127.58358001708984 3901.085205078125 127.58731842041016 3132.891357421875 127.58998107910156 2505.22119140625 127.59268188476562 4327.607421875 127.59461212158203 3248.58251953125 127.59706115722656 5000.8671875 127.59931945800781 6818.0654296875 127.6012191772461 4331.50439453125 127.60356140136719 9318.142578125 127.61050415039062 7211.1904296875 127.61334991455078 2995.0703125 127.61730194091797 4567.2197265625 127.61849975585938 5463.81298828125 127.62100219726562 3787.90087890625 127.62437438964844 1931.026611328125 127.62718963623047 3690.433349609375 127.64125061035156 3144.877197265625 127.6453628540039 3235.173583984375 127.65278625488281 3105.8701171875 127.66629791259766 2420.5078125 127.67133331298828 2488.0185546875 127.67363739013672 1989.179931640625 127.687255859375 7710.22265625 127.69097137451172 2414.056396484375 127.69445037841797 4706.0556640625 127.70207214355469 2607.221435546875 127.70621490478516 3567.117431640625 127.71636962890625 3707.33837890625 127.72538757324219 2414.501220703125 127.72940826416016 5077.28662109375 127.736328125 3831.0205078125 127.74268341064453 2084.785888671875 127.745849609375 1818.1192626953125 127.74737548828125 1802.740966796875 127.78985595703125 1962.5606689453125 131.4615936279297 3717.5478515625 132.5013427734375 2068.670654296875 133.15032958984375 2035.5394287109375 139.0957489013672 2045.9234619140625 143.08255004882812 3836.512451171875 145.0982666015625 32236.54296875 146.46128845214844 1811.580322265625 152.90133666992188 1763.1258544921875 154.76351928710938 1946.3074951171875 157.09825134277344 2495.76318359375 157.52267456054688 1867.237548828125 159.56939697265625 1876.14697265625 160.79226684570312 2208.026123046875 161.64410400390625 1789.77734375 164.58473205566406 1841.6083984375 168.30560302734375 2005.4849853515625 168.47357177734375 1672.313232421875 169.31436157226562 1959.4527587890625 170.576416015625 1908.1456298828125 173.8597412109375 2074.265380859375 177.0165252685547 2318.3525390625 177.33982849121094 1750.542724609375 182.09263610839844 2128.16357421875 187.52053833007812 2230.883056640625 190.2864532470703 1985.5347900390625 190.51800537109375 2182.134521484375 190.56729125976562 3017.44384765625 190.5709991455078 2745.151123046875 190.57469177246094 3330.793212890625 190.58340454101562 4414.85888671875 190.5878448486328 5882.1611328125 190.59413146972656 5277.83349609375 190.59901428222656 5337.60986328125 190.6031036376953 10209.23828125 190.60838317871094 8585.595703125 190.616455078125 4875.46728515625 190.6239776611328 4145.89208984375 190.62841796875 5820.9736328125 190.6311492919922 5992.763671875 190.6436309814453 3859.832275390625 190.64781188964844 2197.74853515625 190.66049194335938 2654.244140625 190.66510009765625 2597.54150390625 190.66900634765625 2963.176025390625 190.67543029785156 3188.96337890625 190.67958068847656 4162.72509765625 190.68399047851562 5460.39501953125 190.6932830810547 2059.7080078125 190.69593811035156 2691.710205078125 190.7142333984375 2949.848876953125 190.72837829589844 2989.745849609375 190.73426818847656 3504.95947265625 190.7408447265625 3228.091552734375 190.7470245361328 4834.31298828125 190.75173950195312 3183.349853515625 190.7557373046875 6947.48974609375 190.7600860595703 6736.15234375 190.7695770263672 3429.01318359375 190.77606201171875 2329.958740234375 190.78091430664062 4143.33154296875 190.78916931152344 2987.407470703125 190.8050079345703 2500.352783203125 190.81175231933594 3096.281494140625 190.8221893310547 2657.60302734375 190.828369140625 3532.6357421875 190.8323211669922 3870.876708984375 190.83628845214844 3551.31103515625 190.85797119140625 2383.390625 190.86753845214844 2275.612060546875 190.89996337890625 1930.4083251953125 190.9141082763672 1805.7747802734375 191.2063751220703 1909.311767578125 192.615234375 1670.364501953125 192.61953735351562 2431.131103515625 192.6253662109375 2848.879150390625 192.63522338867188 2587.258544921875 192.64230346679688 3247.848876953125 199.47767639160156 2084.9482421875 199.4905242919922 8638.9169921875 200.35179138183594 9409.6689453125 203.14401245117188 2042.38916015625 207.78392028808594 5484.869140625 207.81639099121094 1844.5751953125 211.10079956054688 2175.151123046875 214.6409454345703 2376.69580078125 219.96127319335938 2149.953125 229.2330322265625 2047.658447265625 229.2501220703125 2794.8046875 229.39862060546875 1866.417724609375 229.47311401367188 2886.283203125 235.10862731933594 6686.99462890625 240.42982482910156 1908.9281005859375 242.80233764648438 2457.452392578125 252.83042907714844 2293.297607421875 253.1187286376953 5501.02392578125 258.89239501953125 2077.320068359375 260.96435546875 2174.646240234375 262.97723388671875 5376.77099609375 263.0032958984375 2146.380615234375 264.6130676269531 1849.22265625 264.61767578125 1834.4456787109375 266.77716064453125 2123.16259765625 271.6208801269531 2283.0986328125 271.63330078125 4133.93310546875 271.651123046875 4559.787109375 271.6578674316406 4641.1328125 273.6121520996094 4210.68603515625 275.5143127441406 2067.92431640625 278.16217041015625 1951.51806640625 279.0526123046875 2455.907958984375 279.5600891113281 2303.049560546875 281.68316650390625 2638.1904296875 281.81671142578125 2526.175048828125 282.02691650390625 2030.1630859375 282.1649475097656 2148.815185546875 282.2508850097656 2222.92333984375 282.3055419921875 1829.1634521484375 283.1416931152344 1747.3297119140625 283.145751953125 1638.9556884765625 283.76776123046875 2395.7353515625 283.8642578125 21183.044921875 283.9617919921875 3349.087158203125 284.352294921875 2312.171875 285.7181396484375 2124.65185546875 286.15069580078125 1900.3870849609375 294.7030334472656 2383.5029296875 295.35992431640625 1928.9842529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676912 PEPMASS=253.119995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=0.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FUROSINE-neg2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=FUROSINE [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N INCHI=InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17) INCHIAUX=YQHPCDPFXQXCMV-UHFFFAOYSA-N PUBMED=14497053.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676912 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676912 SCANS=28 65.7421875 1985.433837890625 65.74279022216797 1618.6558837890625 66.0743179321289 2340.6005859375 68.04779815673828 1732.83447265625 68.62081909179688 2416.715576171875 68.62144470214844 1838.6409912109375 68.62236785888672 1732.969482421875 68.62625885009766 3025.1513671875 68.6288070678711 4323.55712890625 68.63151550292969 2731.205078125 68.63642120361328 5935.40185546875 68.63721466064453 8108.97216796875 68.63800048828125 5521.279296875 68.63871002197266 5649.64453125 68.6400146484375 6041.521484375 68.64160919189453 4383.01953125 68.64276885986328 8299.7744140625 68.64380645751953 2542.203125 68.64478302001953 8214.431640625 68.6455078125 12114.2802734375 68.64639282226562 6877.12890625 68.64808654785156 7728.7412109375 68.64932250976562 3993.62841796875 68.65028381347656 5149.4326171875 68.6506576538086 5294.06640625 68.65166473388672 3223.568603515625 68.6536636352539 14499.138671875 68.6550521850586 6779.28515625 68.65645599365234 8396.634765625 68.65802764892578 5118.3173828125 68.65934753417969 10580.060546875 68.66122436523438 11668.5107421875 68.66212463378906 14523.1865234375 68.6627426147461 11959.865234375 68.66411590576172 7855.26806640625 68.66535949707031 5012.14501953125 68.66681671142578 4275.4052734375 68.66848754882812 10053.0615234375 68.66918182373047 9602.5283203125 68.67007446289062 7157.7568359375 68.67113494873047 4393.9208984375 68.67201232910156 6535.27099609375 68.6732406616211 4070.989990234375 68.67546081542969 2446.178955078125 68.67616271972656 1869.9874267578125 68.67769622802734 5529.72802734375 68.67848205566406 5430.52880859375 68.67957305908203 3494.89990234375 68.68102264404297 3442.22509765625 68.683349609375 3067.203125 68.6853256225586 4351.17919921875 68.68603515625 5790.154296875 68.68679809570312 7488.087890625 68.68807220458984 3937.10107421875 68.68962097167969 3478.05029296875 68.6924057006836 4026.644287109375 68.69422149658203 3841.09423828125 68.69525909423828 3357.515380859375 68.69580078125 3955.566162109375 68.6965560913086 3741.7197265625 68.69686126708984 3220.822509765625 68.69830322265625 3954.889404296875 68.69918823242188 1803.39794921875 68.70138549804688 3796.799560546875 68.7022476196289 4718.828125 68.70500183105469 5467.41259765625 68.70614624023438 4393.37939453125 68.70893859863281 5211.650390625 68.71077728271484 5864.70166015625 68.71162414550781 8179.8134765625 68.71234893798828 4311.7587890625 68.7129135131836 3805.9375 68.71356964111328 3503.710205078125 68.71504974365234 5003.037109375 68.71783447265625 5696.2666015625 68.71861267089844 4531.072265625 68.72061157226562 4827.6142578125 68.72166442871094 5120.4443359375 68.72207641601562 5150.7314453125 68.72514343261719 3271.1552734375 68.72645568847656 1815.2904052734375 68.7273178100586 5263.33154296875 68.72814178466797 6724.93359375 68.72875213623047 3076.677734375 68.72941589355469 3317.46240234375 68.73029327392578 3756.09814453125 68.73161315917969 3279.55029296875 68.73445129394531 3967.690673828125 68.73526763916016 3354.315185546875 68.73624420166016 2323.439208984375 68.73715209960938 4335.29833984375 68.73812866210938 4400.9091796875 68.73925018310547 2626.615966796875 68.74116516113281 2263.266357421875 68.74237823486328 2499.968017578125 68.74382019042969 3138.29443359375 68.74468231201172 4909.9326171875 68.74539184570312 2620.2705078125 68.75122833251953 3215.232421875 68.75379943847656 2196.53466796875 68.75477600097656 2618.305908203125 68.75527954101562 2664.6962890625 68.76044464111328 2982.75537109375 68.7612075805664 4605.1455078125 68.7620849609375 2700.35107421875 68.7675552368164 2607.927734375 68.7681884765625 2583.367431640625 68.770263671875 2300.1435546875 68.77116394042969 1929.0723876953125 68.78467559814453 2276.47265625 68.79122161865234 1690.7685546875 68.79436492919922 2789.193115234375 69.41094207763672 1771.228515625 69.57024383544922 1674.56787109375 69.58496856689453 1893.1824951171875 69.66693115234375 2615.0712890625 70.36971282958984 1794.7122802734375 70.96607208251953 7235.521484375 72.02906799316406 1928.2296142578125 72.26077270507812 2122.10693359375 72.81517028808594 2143.952880859375 73.54588317871094 1833.403076171875 77.94029235839844 1836.656494140625 78.51254272460938 1740.5198974609375 78.800537109375 1708.3955078125 78.8367919921875 1752.820556640625 79.31590270996094 1682.465087890625 82.72883605957031 2389.067138671875 82.74066925048828 2479.5126953125 82.74205780029297 2195.00439453125 83.51717376708984 2429.751953125 84.73880004882812 1959.4853515625 85.32186889648438 2738.959228515625 85.32477569580078 3968.8740234375 85.32634735107422 8748.2548828125 85.32874298095703 6316.68896484375 85.329833984375 7747.1904296875 85.3310546875 1692.12255859375 85.33301544189453 4038.172119140625 85.33684539794922 1941.5238037109375 85.34017181396484 2109.95654296875 85.60708618164062 2323.40283203125 88.66314697265625 5185.9755859375 88.68739318847656 2345.726806640625 88.70478820800781 2616.970703125 89.04806518554688 2907.91455078125 90.37129974365234 2010.66796875 90.6402816772461 1808.7509765625 91.34593963623047 2099.596435546875 91.37466430664062 2751.602783203125 91.37670135498047 2774.264404296875 91.37907409667969 2723.880126953125 91.38069152832031 4357.20068359375 91.38420867919922 5122.2939453125 91.38482666015625 5381.1669921875 91.38642120361328 4208.8125 91.3887939453125 3892.364501953125 91.39299011230469 3251.114501953125 91.39447021484375 2992.21533203125 91.3953857421875 4066.60302734375 91.39665222167969 5507.31640625 91.39799499511719 6991.40869140625 91.39996337890625 5764.68359375 91.40198516845703 7534.2685546875 91.40415954589844 5238.84765625 91.40619659423828 5130.755859375 91.40760040283203 4014.185791015625 91.40945434570312 9308.9140625 91.41031646728516 11878.9794921875 91.41170501708984 9911.2744140625 91.41362762451172 7319.02490234375 91.41552734375 4481.197265625 91.4178237915039 6017.20849609375 91.4189682006836 6542.98291015625 91.42028045654297 8569.625 91.42169952392578 5374.25048828125 91.42304229736328 3522.796142578125 91.4280014038086 2177.193603515625 91.43215942382812 2700.27734375 91.43424224853516 2394.032958984375 91.44597625732422 2050.7255859375 91.447509765625 2311.155029296875 91.450927734375 2867.3759765625 91.45276641845703 3647.38232421875 91.45467376708984 2599.623046875 91.45582580566406 1807.3372802734375 91.45696258544922 3311.347900390625 91.45819854736328 2924.6806640625 91.46105194091797 5452.2158203125 91.46240234375 4111.66650390625 91.46418762207031 3707.12646484375 91.4697036743164 4298.57763671875 91.47096252441406 2915.811279296875 91.47675323486328 4336.93310546875 91.48387145996094 3083.568359375 91.48640441894531 7379.8359375 91.48792266845703 5139.67919921875 91.48969268798828 3922.74365234375 91.49388122558594 3836.756103515625 91.4951400756836 4865.7431640625 91.49623107910156 5338.8671875 91.49760437011719 2376.735107421875 91.50062561035156 2329.6005859375 91.50264739990234 1617.3739013671875 91.50435638427734 3480.66162109375 91.50605010986328 1742.067138671875 91.5091323852539 2674.21728515625 91.51176452636719 5302.0830078125 91.51329040527344 3585.547119140625 91.51520538330078 3112.032958984375 91.5194091796875 3801.74658203125 91.52159881591797 4653.93505859375 91.52307891845703 2333.04443359375 91.52605438232422 2482.905517578125 91.5278091430664 2474.623779296875 91.5363540649414 2610.033935546875 91.53741455078125 3640.440185546875 91.5386962890625 2466.9482421875 91.54279327392578 2055.017578125 91.54717254638672 2404.69677734375 91.55448150634766 2536.2802734375 91.5626220703125 2269.3251953125 91.5875473022461 1914.36279296875 91.6391830444336 2480.8076171875 94.76205444335938 1873.4427490234375 95.39703369140625 3855.302734375 100.20828247070312 1926.3553466796875 102.87662506103516 3215.154052734375 105.95651245117188 1736.435546875 107.04702758789062 1590.4666748046875 115.5914077758789 1705.2713623046875 116.75985717773438 2063.39794921875 118.7810287475586 1798.01611328125 119.33541107177734 2021.680908203125 127.5686264038086 2052.85107421875 127.61261749267578 2174.250732421875 127.62362670898438 4166.68896484375 127.62931823730469 2492.24365234375 127.63573455810547 2183.38134765625 127.63959503173828 2414.810302734375 127.6432876586914 2383.751220703125 127.64620208740234 3360.286865234375 127.6489028930664 4127.48876953125 127.6516342163086 4466.3955078125 127.6539077758789 3459.772705078125 127.6581039428711 5005.55712890625 127.66555786132812 11916.8291015625 127.66781616210938 5714.470703125 127.67140197753906 5777.7197265625 127.67359161376953 3019.90625 127.67796325683594 5430.521484375 127.68241119384766 4338.46044921875 127.68478393554688 2876.738037109375 127.6873779296875 3203.962158203125 127.69061279296875 3066.372314453125 127.70692443847656 3276.60302734375 127.70974731445312 3398.648193359375 127.71978759765625 2951.22216796875 127.72161865234375 1986.82568359375 127.73632049560547 3755.345703125 127.73992156982422 3157.354736328125 127.74925994873047 6893.22216796875 127.75139617919922 4317.587890625 127.75523376464844 4769.7421875 127.75753021240234 1710.8201904296875 127.76173400878906 5913.18017578125 127.76580047607422 3967.594970703125 127.77642822265625 2245.88671875 127.78173065185547 2176.36572265625 127.78352355957031 2158.623779296875 127.79137420654297 5475.42626953125 127.79358673095703 2076.88916015625 127.79730224609375 2668.495361328125 127.80384063720703 2816.519775390625 127.80535125732422 1946.2620849609375 127.84605407714844 2571.139404296875 131.46400451660156 6084.90771484375 139.092529296875 3447.69873046875 139.7686004638672 1875.7412109375 140.68850708007812 1890.1094970703125 143.7057647705078 2099.13671875 144.10218811035156 1837.4144287109375 144.22161865234375 1863.994384765625 149.82472229003906 2009.6717529296875 150.2136688232422 2103.58837890625 154.80377197265625 1808.31591796875 154.9609832763672 2018.301025390625 156.28750610351562 2125.932373046875 157.6978302001953 2855.68359375 168.29905700683594 1900.0440673828125 168.30238342285156 2507.54296875 172.78004455566406 1862.0447998046875 173.86117553710938 3468.136962890625 174.61514282226562 2341.8515625 180.25477600097656 1920.29296875 183.57736206054688 1870.751708984375 190.3668212890625 2145.84423828125 190.58816528320312 1813.167236328125 190.607177734375 2076.99072265625 190.6665496826172 2969.75439453125 190.6708221435547 3522.193359375 190.6754608154297 5839.07470703125 190.6818084716797 5670.38134765625 190.69583129882812 11013.6875 190.69947814941406 10574.9296875 190.70323181152344 2281.97607421875 190.70611572265625 3416.7060546875 190.71060180664062 6081.990234375 190.71401977539062 5104.9501953125 190.7180633544922 5513.13916015625 190.73817443847656 2024.832275390625 190.75283813476562 3174.088134765625 190.7598876953125 3418.88671875 190.77218627929688 6382.71728515625 190.77565002441406 6328.5810546875 190.7809295654297 1881.1947021484375 190.7875213623047 3706.092041015625 190.794677734375 2608.8564453125 190.79873657226562 2447.520263671875 190.8289031982422 4414.7314453125 190.834228515625 5719.58251953125 190.84877014160156 7389.46142578125 190.85223388671875 7266.671875 190.8565673828125 2412.666748046875 190.8594970703125 2604.139404296875 190.863525390625 3042.0078125 190.8658447265625 2940.976806640625 190.8711700439453 4534.07373046875 190.875 3014.30859375 190.9106903076172 3509.2255859375 190.92529296875 4825.455078125 190.92919921875 5251.51904296875 190.93577575683594 2225.765625 190.93995666503906 2905.632568359375 190.94400024414062 2955.832275390625 190.94818115234375 3262.716552734375 190.95230102539062 2252.002197265625 190.95614624023438 2214.465576171875 191.0024871826172 2459.744873046875 191.0057830810547 1934.9451904296875 191.102294921875 2374.561767578125 192.6438446044922 5578.70068359375 193.14988708496094 1967.8929443359375 199.49205017089844 6226.490234375 200.35789489746094 7727.6318359375 201.67266845703125 1834.839599609375 204.21810913085938 1930.969482421875 207.76931762695312 2520.134765625 207.78033447265625 5541.29345703125 214.6431884765625 4122.04296875 229.64764404296875 1763.172119140625 229.72906494140625 2281.059326171875 236.53953552246094 2033.6290283203125 237.84275817871094 2004.010986328125 238.9322967529297 1999.0531005859375 244.76055908203125 1952.8875732421875 245.5654296875 1844.7728271484375 253.11903381347656 100901.4453125 253.2174530029297 4399.8251953125 256.756103515625 2456.59033203125 262.9713439941406 5802.939453125 263.80010986328125 1858.3935546875 271.65789794921875 10218.4716796875 273.6120300292969 5272.9384765625 279.53839111328125 2189.236083984375 280.4674072265625 2032.6158447265625 282.0918273925781 2481.44384765625 283.47552490234375 2282.4541015625 283.6697998046875 2854.536376953125 283.86431884765625 22161.763671875 288.2671203613281 1726.2843017578125 292.0700378417969 1833.877685546875 294.489501953125 2054.975830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676913 PEPMASS=168.030045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FuroylGlycine_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676913 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676913 SCANS=234 51.66729736328125 2724.433349609375 56.5428581237793 4880.26123046875 56.89871597290039 3845.97900390625 56.902191162109375 8460.4814453125 56.907962799072266 6267.35546875 56.91126251220703 12811.8515625 56.914642333984375 18373.69921875 56.91728210449219 12700.2919921875 56.920536041259766 9422.8935546875 56.9237060546875 16785.462890625 56.92902374267578 19478.48828125 56.933284759521484 11076.8828125 56.936222076416016 7481.6025390625 56.93892288208008 29550.330078125 56.94661331176758 9350.234375 56.94960021972656 10277.322265625 56.951904296875 12575.2646484375 56.955692291259766 10535.4755859375 56.95846176147461 7052.72265625 56.963836669921875 17676.45703125 56.97065353393555 7659.73095703125 56.9765739440918 14335.2587890625 56.9798583984375 3864.478271484375 56.983360290527344 7231.68798828125 56.98694610595703 8308.5029296875 56.98951721191406 9114.453125 56.99230194091797 3423.029541015625 56.99599838256836 7859.72314453125 56.99894332885742 5207.8271484375 57.00196075439453 8240.7451171875 57.00518035888672 2969.91357421875 57.008384704589844 5727.22900390625 57.01184844970703 4830.35546875 57.014705657958984 4520.86669921875 57.01796340942383 3018.468994140625 57.021873474121094 2801.887939453125 57.033714294433594 4255.052734375 57.046451568603516 3146.372314453125 62.0729866027832 2779.919921875 63.60431671142578 3548.961181640625 67.0191650390625 110215.640625 67.6418228149414 3525.791259765625 69.08101654052734 3140.519775390625 73.09830474853516 8624.4248046875 73.10213470458984 10383.8623046875 73.11096954345703 9329.0419921875 73.11975860595703 12564.1904296875 73.12915802001953 10828.9873046875 73.13333892822266 15585.5302734375 73.140380859375 6709.6474609375 73.14459228515625 6418.48486328125 73.15139770507812 9308.708984375 73.15776062011719 5347.380859375 73.16975402832031 12064.4990234375 73.17619323730469 4138.44580078125 73.17965698242188 5975.2392578125 73.18863677978516 8310.654296875 73.19422912597656 6020.03173828125 73.19865417480469 3944.579833984375 73.2078857421875 5394.27978515625 73.21177673339844 3392.08935546875 73.21671295166016 4895.41357421875 73.226318359375 3418.452880859375 73.23130798339844 2648.860595703125 78.49696350097656 3776.28173828125 79.79084777832031 3572.099609375 81.08810424804688 3109.859375 84.9976577758789 4096.17724609375 85.00453186035156 12924.796875 85.0304946899414 3602.044677734375 88.72483825683594 4251.97119140625 92.01382446289062 5985.35595703125 94.41191101074219 2820.711181640625 96.93950653076172 3157.519287109375 97.30975341796875 3190.47998046875 97.3163833618164 7488.14892578125 97.32880401611328 5998.158203125 97.3347396850586 4761.60693359375 97.34439849853516 9331.7900390625 97.3575668334961 9819.791015625 97.3642349243164 4903.68798828125 97.37525939941406 8684.6484375 97.39219665527344 6413.42041015625 97.40118408203125 4018.766357421875 97.42449188232422 6208.87841796875 97.42874145507812 7034.17236328125 97.4512939453125 5855.56591796875 97.45724487304688 4283.97216796875 97.48350524902344 3051.153076171875 97.50777435302734 4039.832275390625 100.0040512084961 45641.17578125 105.67532348632812 2873.058837890625 118.00301361083984 3156.3017578125 120.25174713134766 10597.4580078125 124.04045867919922 533127.3125 130.04177856445312 3212.3173828125 130.1197967529297 3243.566162109375 131.86874389648438 2941.815185546875 135.9541015625 5784.49365234375 135.9720458984375 5867.01904296875 135.98953247070312 5849.78466796875 136.00198364257812 6995.453125 136.01083374023438 4062.731689453125 136.0189666748047 6261.765625 136.02880859375 3691.5029296875 136.0412139892578 7200.54638671875 136.08302307128906 6276.44677734375 136.12899780273438 5750.70751953125 136.17544555664062 3002.799072265625 138.01971435546875 12937.3056640625 143.110107421875 8530.015625 144.19906616210938 3497.772705078125 146.554443359375 2909.223388671875 149.93495178222656 3507.091064453125 150.01881408691406 7726.2353515625 157.06373596191406 4854.046875 163.945556640625 3516.3359375 168.10260009765625 5122.28955078125 172.4279022216797 3143.26611328125 176.7090301513672 3102.470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676914 PEPMASS=359.049164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FuroylGlycine_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676914 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676914 SCANS=244 85.0137939453125 12460.10546875 85.02672576904297 3458.510986328125 85.10394287109375 2709.149658203125 85.49454498291016 3152.67724609375 88.73533630371094 3752.19775390625 97.02254486083984 4007.097900390625 97.30445098876953 4379.43603515625 97.31135559082031 4301.71435546875 97.31800842285156 4296.7978515625 97.33073425292969 12396.6689453125 97.34467315673828 5666.67333984375 97.35680389404297 6190.98095703125 97.36329650878906 8482.525390625 97.36930847167969 5441.2880859375 97.37554168701172 4656.416015625 97.38691711425781 5104.80615234375 97.39129638671875 6268.63427734375 97.40371704101562 4146.67919921875 97.41363525390625 4038.7607421875 97.42000579833984 8385.5205078125 97.4488296508789 4574.65771484375 105.1226577758789 2941.513671875 113.88127136230469 2773.583740234375 118.25447082519531 3784.694091796875 120.25175476074219 4744.65625 135.93121337890625 5311.45703125 135.9423065185547 7622.5908203125 135.97462463378906 7194.04052734375 135.98574829101562 7521.06640625 136.0320281982422 6000.107421875 136.077880859375 4596.33837890625 136.14422607421875 3444.68603515625 143.0997772216797 4303.2421875 143.10891723632812 5625.78857421875 166.33038330078125 3134.890869140625 167.84115600585938 3771.281982421875 168.02989196777344 375737.71875 168.11029052734375 4062.824951171875 179.27696228027344 4159.591796875 191.87060546875 7852.1962890625 198.60606384277344 3443.519775390625 198.69317626953125 6942.3701171875 199.3557586669922 11300.615234375 203.02996826171875 4047.330810546875 203.05621337890625 6848.06103515625 203.09506225585938 4447.02880859375 203.11300659179688 8628.0009765625 203.1383514404297 4335.04345703125 203.2237548828125 9075.9560546875 203.26390075683594 5074.2353515625 203.3130340576172 5141.32421875 207.54046630859375 5632.47412109375 212.03321838378906 3106.045166015625 239.6705780029297 5947.9189453125 248.8967742919922 3325.33984375 262.6707458496094 6333.94677734375 271.6644287109375 2974.891845703125 280.9046325683594 3578.69580078125 283.846435546875 12372.732421875 307.8404541015625 3866.072998046875 335.79937744140625 4655.255859375 335.87298583984375 3492.33349609375 340.0062561035156 6088.85888671875 340.0542907714844 26849.232421875 340.10516357421875 6216.79150390625 340.1723937988281 3605.78466796875 343.0770263671875 9752.88671875 343.4302062988281 3861.691162109375 353.3963317871094 4295.74755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676915 PEPMASS=168.030167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FuroylGlycine_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676915 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676915 SCANS=255 54.964080810546875 3432.954833984375 57.117462158203125 4877.14501953125 57.120887756347656 8726.3984375 57.12446594238281 9628.390625 57.129146575927734 10036.5068359375 57.133445739746094 18463.359375 57.13681411743164 16112.3193359375 57.13907241821289 8477.990234375 57.14168930053711 10361.8671875 57.14659118652344 23322.568359375 57.15349578857422 9538.203125 57.156036376953125 10362.9892578125 57.160545349121094 16792.90234375 57.16733932495117 14675.7470703125 57.17277145385742 15126.873046875 57.17780303955078 7378.5703125 57.18629455566406 11744.5830078125 57.19071578979492 6854.9990234375 57.19577407836914 7420.04638671875 57.199092864990234 15930.830078125 57.202842712402344 7056.08203125 57.20478820800781 6058.3740234375 57.20830535888672 6724.85693359375 57.211692810058594 12673.4296875 57.22066116333008 4413.03369140625 57.2242431640625 10509.81640625 57.23712158203125 8047.26318359375 57.24100112915039 3937.2548828125 57.24275207519531 2544.28369140625 57.249488830566406 5062.78759765625 58.6594123840332 2856.460205078125 60.114261627197266 3139.138427734375 67.01921081542969 98244.203125 70.90357208251953 3437.717529296875 72.94976043701172 2559.345703125 73.36101531982422 4633.28662109375 73.3791732788086 6877.06689453125 73.38214111328125 8599.27734375 73.39076232910156 6538.47705078125 73.3975601196289 12111.2333984375 73.4000015258789 14329.03125 73.40694427490234 5406.3271484375 73.41156005859375 7925.6064453125 73.41567993164062 8368.7216796875 73.4170150756836 8797.310546875 73.42298889160156 8637.404296875 73.4272689819336 8858.1083984375 73.4310302734375 5489.27685546875 73.43539428710938 9086.080078125 73.45075988769531 4485.83203125 73.45642852783203 8466.87109375 73.46118927001953 8002.45556640625 73.4690170288086 5619.96875 73.47513580322266 9155.9638671875 73.47958374023438 5197.3896484375 73.48758697509766 4769.89111328125 73.49269104003906 5558.556640625 73.50501251220703 4009.224853515625 73.5129623413086 3266.47998046875 75.61688995361328 3257.81787109375 77.3838882446289 2974.542724609375 84.97148132324219 4443.05810546875 84.9775161743164 16240.40234375 84.9825668334961 4010.27001953125 85.53514099121094 2984.28369140625 87.14557647705078 3289.323974609375 89.39612579345703 3742.2138671875 92.01419830322266 9016.13671875 97.68953704833984 6210.16357421875 97.69634246826172 3970.6474609375 97.7071762084961 5798.7783203125 97.71663665771484 10835.677734375 97.72312927246094 7227.94921875 97.73612213134766 5181.4853515625 97.75159454345703 8488.482421875 97.75851440429688 5974.74462890625 97.77882385253906 5457.08154296875 97.79428100585938 4481.498046875 97.8065414428711 8357.3759765625 97.82228088378906 5203.28759765625 97.83393859863281 5682.66162109375 97.85049438476562 4294.89892578125 97.86343383789062 3935.31494140625 97.89175415039062 3196.03271484375 99.72463989257812 2914.206787109375 100.0041275024414 37662.11328125 102.26603698730469 3117.177978515625 105.39200592041016 2625.200927734375 109.48613739013672 3004.884765625 120.26567077636719 8532.4921875 121.23712921142578 3827.059326171875 122.92736053466797 2896.017333984375 124.04051971435547 444719.71875 126.97343444824219 3592.166748046875 127.4901123046875 3190.654541015625 127.78465270996094 3788.411376953125 131.66558837890625 3505.84423828125 136.469482421875 8591.509765625 136.47622680664062 6062.1298828125 136.4903106689453 5957.544921875 136.49974060058594 3863.659912109375 136.51864624023438 5204.50830078125 136.57049560546875 9224.580078125 136.59225463867188 4303.79931640625 136.6168212890625 6278.8251953125 136.63719177246094 3333.79296875 136.66110229492188 3951.840087890625 136.71070861816406 3455.69287109375 138.0196075439453 11980.77734375 143.12628173828125 7804.62841796875 150.01974487304688 6378.490234375 151.84536743164062 3057.574951171875 154.6275634765625 3409.100341796875 163.6892547607422 3336.70654296875 164.26719665527344 3603.188232421875 168.09637451171875 5223.07568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676916 PEPMASS=359.049469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/FuroylGlycine_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=furoylglycine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=COC(=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=21863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676916 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676916 SCANS=259 87.24783325195312 3141.421142578125 89.27523803710938 3071.009033203125 91.82737731933594 3303.814697265625 96.38864135742188 2801.379638671875 97.68462371826172 2607.0986328125 97.69084930419922 2589.138916015625 97.69342041015625 2855.51611328125 97.69935607910156 6729.27978515625 97.70584869384766 9945.49609375 97.72152709960938 10186.978515625 97.73210144042969 4390.47119140625 97.75077819824219 7519.86767578125 97.76197052001953 9665.734375 97.78153228759766 5332.00439453125 97.78679656982422 5471.68408203125 97.80964660644531 5435.8232421875 97.81509399414062 7577.22607421875 97.8373031616211 5045.171875 97.84297180175781 5672.21044921875 97.86494445800781 3551.614990234375 97.87089538574219 3801.84912109375 116.24970245361328 3686.46044921875 118.60279846191406 3648.20458984375 120.25096893310547 2944.781494140625 120.2754898071289 6086.7685546875 124.0410385131836 4798.361328125 134.93057250976562 3046.70654296875 136.46524047851562 7045.30859375 136.48703002929688 5798.17431640625 136.49713134765625 4275.10693359375 136.51194763183594 6251.95947265625 136.5260467529297 6588.92236328125 136.54782104492188 6727.421875 136.56056213378906 4572.1044921875 136.5777587890625 5439.05615234375 136.5876007080078 4695.3779296875 136.61143493652344 4240.638671875 136.6240692138672 4230.5068359375 136.71510314941406 3312.648193359375 136.8983612060547 3669.014404296875 143.1330108642578 6213.96044921875 168.0301971435547 424264.375 175.52557373046875 2905.46484375 191.88507080078125 3571.2802734375 191.90188598632812 7048.087890625 198.5980224609375 4521.8134765625 199.25352478027344 10081.7646484375 203.8095245361328 5302.30224609375 203.83157348632812 9182.4990234375 203.84812927246094 3142.47607421875 203.87374877929688 8247.900390625 203.91873168945312 11322.5458984375 203.95907592773438 4490.091796875 203.98495483398438 6412.54443359375 204.01812744140625 6674.46337890625 204.04086303710938 6961.2001953125 204.07049560546875 4004.322021484375 204.10443115234375 4412.73095703125 204.125244140625 5613.59912109375 204.187744140625 4164.31494140625 207.513916015625 7435.64306640625 215.97756958007812 3307.43212890625 216.0078887939453 3253.39501953125 239.7003173828125 3335.900390625 239.7172393798828 4890.3759765625 252.02923583984375 5084.04638671875 262.63641357421875 8549.546875 273.5946044921875 5389.37109375 277.3421630859375 3727.67919921875 278.8812561035156 4546.85986328125 279.7810363769531 3971.414306640625 280.25390625 4421.64892578125 280.5653381347656 3284.30615234375 280.68780517578125 3470.45458984375 283.8479919433594 11589.490234375 291.010986328125 3963.019775390625 294.1402282714844 3036.053955078125 307.9017028808594 4402.72998046875 336.8940124511719 4566.88671875 336.92718505859375 3893.775634765625 336.9891052246094 3477.6044921875 337.2892150878906 4931.60205078125 339.9092712402344 27124.775390625 339.9504699707031 3681.69384765625 343.0331726074219 11824.8828125 348.98358154296875 5016.66064453125 350.0871276855469 3263.042236328125 360.7914123535156 4132.533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676917 PEPMASS=193.033875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676917 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676917 SCANS=114 51.78135681152344 2734.82666015625 53.68885040283203 3625.752197265625 57.94899368286133 2833.004150390625 57.96121597290039 3771.48974609375 57.963783264160156 5951.71337890625 57.970428466796875 2894.19970703125 57.974098205566406 4603.49365234375 57.98478317260742 3047.287109375 57.99897384643555 2880.729736328125 58.038917541503906 3482.72216796875 59.01384353637695 145612.265625 59.01734924316406 2616.01171875 60.535945892333984 2803.05908203125 67.64743041992188 3830.041748046875 69.0340347290039 3200.56591796875 71.01374053955078 132881.6875 71.83409118652344 3087.272705078125 72.9929428100586 55922.703125 73.02938842773438 43295.50390625 73.69728088378906 5206.6787109375 73.70647430419922 3298.694580078125 73.71000671386719 3022.582275390625 73.71575927734375 4652.1787109375 73.72102355957031 5467.27587890625 73.72471618652344 5992.3076171875 74.43933868408203 3184.500732421875 74.44831848144531 4260.1787109375 80.07646179199219 3255.164794921875 81.38666534423828 3195.41259765625 84.94760131835938 2901.87451171875 84.95132446289062 4960.5458984375 85.02919006347656 97216.0078125 89.02413940429688 219164.8125 95.01337432861328 5480.83837890625 99.00849151611328 6947.7685546875 99.11314392089844 3204.261474609375 101.02397155761719 172222.453125 103.00325012207031 57419.53515625 103.0393295288086 5437.1044921875 108.98168182373047 3145.893310546875 110.3729248046875 3112.350341796875 112.3692398071289 3410.41064453125 113.02391815185547 484692.46875 119.03427124023438 14257.234375 120.05199432373047 4609.72998046875 131.0343017578125 445709.125 133.0135955810547 34779.234375 138.4519500732422 3233.58984375 139.9859161376953 3939.822509765625 142.27456665039062 3090.643798828125 149.04458618164062 49520.4140625 157.01319885253906 34183.87109375 162.56568908691406 4212.8232421875 163.0238494873047 41264.44140625 165.8074951171875 4611.21435546875 165.84384155273438 5170.52490234375 165.86044311523438 7170.3544921875 165.87750244140625 5853.15771484375 165.88868713378906 5151.392578125 175.02374267578125 133080.828125 184.87059020996094 3305.08544921875 188.60110473632812 3193.141845703125 191.55030822753906 5757.78759765625 198.34613037109375 3999.32275390625 200.04537963867188 3461.711669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676918 PEPMASS=387.075073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676918 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676918 SCANS=115 99.1107406616211 3534.43701171875 99.181396484375 3323.615478515625 99.1909408569336 3306.460205078125 116.85137176513672 2842.1123046875 120.43997955322266 2909.123291015625 123.46096801757812 3099.502685546875 137.00347900390625 3011.869384765625 138.1311798095703 2900.189453125 142.86732482910156 4101.61181640625 165.87437438964844 5151.513671875 165.89988708496094 4783.18017578125 165.93310546875 7907.5185546875 165.9591064453125 4844.537109375 167.7698516845703 4703.91015625 194.94943237304688 3222.576171875 196.4017333984375 3640.516845703125 198.34854125976562 5749.78466796875 199.00807189941406 4887.21728515625 206.7595672607422 4381.025390625 206.85125732421875 5067.22509765625 206.97239685058594 3281.7744140625 207.12237548828125 6572.931640625 213.1400909423828 3369.6318359375 219.82984924316406 3286.510009765625 239.2683563232422 3458.7060546875 244.8357391357422 2901.54541015625 256.0260314941406 3143.7119140625 262.1412353515625 6349.919921875 277.1423034667969 4288.76611328125 317.59417724609375 2942.117919921875 335.9737548828125 3464.234375 339.80657958984375 11981.2646484375 342.3842468261719 6018.24609375 354.3005676269531 3406.766357421875 371.55999755859375 4423.56396484375 377.3249206542969 3600.051513671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676919 PEPMASS=409.056885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676919 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676919 SCANS=138 102.14092254638672 4446.353515625 106.83035278320312 3226.388427734375 107.8292007446289 3370.9443359375 108.3026123046875 3030.994873046875 115.95100402832031 2807.772705078125 124.0997543334961 3167.919189453125 127.44288635253906 3096.3173828125 127.68971252441406 3238.931640625 129.62515258789062 3177.83447265625 131.03466796875 5124.9267578125 138.4716796875 3836.466064453125 145.32241821289062 3333.493896484375 153.0160675048828 25691.99609375 154.99563598632812 4161.251953125 165.8892364501953 4254.4658203125 165.93727111816406 4491.4482421875 165.95156860351562 8293.822265625 165.96620178222656 5365.48779296875 172.85401916503906 6305.95751953125 175.02401733398438 5166.69775390625 193.0339813232422 260231.984375 198.3441925048828 5501.94384765625 199.0072784423828 5987.103515625 206.76907348632812 4132.849609375 206.77427673339844 4164.1787109375 206.84835815429688 3709.656494140625 207.12588500976562 6248.8701171875 215.01556396484375 60822.3828125 262.1411437988281 5660.29931640625 289.0152587890625 21845.6875 308.95025634765625 2959.408447265625 329.04656982421875 8243.29296875 339.8119812011719 13935.173828125 341.93304443359375 3360.671630859375 341.9451904296875 3382.178466796875 342.3920593261719 6059.13720703125 349.0349426269531 26375.052734375 352.7626037597656 9142.0068359375 391.0470886230469 48463.79296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676920 PEPMASS=193.033844 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676920 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676920 SCANS=114 51.70556640625 2917.26513671875 51.85054016113281 2356.162353515625 51.851409912109375 2220.750732421875 54.18931579589844 2640.82958984375 57.8729133605957 3039.333740234375 57.88230514526367 3678.468994140625 57.88505554199219 3449.570068359375 57.89939498901367 5853.2373046875 57.92521286010742 5498.3818359375 57.93770980834961 3569.41748046875 59.01381301879883 145090.921875 59.14902877807617 3005.42041015625 63.07054901123047 3004.6044921875 63.47575759887695 3285.4697265625 63.54994201660156 3799.4150390625 67.65743255615234 3183.037109375 68.99288940429688 3085.4912109375 71.01372528076172 154508.5625 72.99290466308594 62710.65234375 73.02935028076172 51251.28515625 73.75791931152344 3747.760009765625 73.76695251464844 3479.781005859375 73.77230072021484 7760.673828125 73.78791809082031 5022.8505859375 73.79237365722656 4084.498779296875 74.34429168701172 3307.4580078125 74.35355377197266 3460.73583984375 74.36192321777344 4164.69287109375 74.40547943115234 3216.281982421875 77.56916046142578 2949.24609375 78.37630462646484 2940.8037109375 82.14729309082031 2803.8623046875 83.0140151977539 5133.2099609375 83.5469970703125 2815.744384765625 85.02923583984375 99540.703125 86.94071197509766 3278.62744140625 89.02411651611328 229424.234375 95.01346588134766 9702.9736328125 99.00814819335938 5285.89404296875 99.12657928466797 3460.1669921875 101.02396392822266 175311.4375 103.003173828125 58981.4609375 103.0265121459961 4552.48486328125 103.03958129882812 8900.9052734375 103.1666488647461 3370.22802734375 108.00712585449219 3043.980712890625 109.04815673828125 3076.1015625 110.0367202758789 3293.671142578125 113.02389526367188 494384.53125 113.82733154296875 3052.953369140625 119.0342788696289 16085.9150390625 124.29640197753906 2834.2421875 129.487548828125 3961.068115234375 129.7907257080078 3719.293701171875 131.03428649902344 482114.59375 131.38775634765625 3004.506103515625 133.0136260986328 26131.515625 134.07528686523438 3290.48193359375 137.57037353515625 3967.897705078125 138.29954528808594 3219.873291015625 138.65530395507812 3809.84228515625 140.46066284179688 2763.2080078125 142.8654327392578 3984.06396484375 143.3109130859375 3257.135986328125 149.04478454589844 48139.66015625 157.01336669921875 31795.36328125 161.20494079589844 3453.983154296875 163.02389526367188 43172.97265625 165.967529296875 4536.310546875 165.986328125 9289.8330078125 166.0172882080078 4787.7734375 166.0318603515625 4665.68896484375 175.02365112304688 137410.796875 175.35594177246094 3262.2578125 181.37815856933594 3640.2607421875 184.19268798828125 3206.170654296875 192.87330627441406 3060.851806640625 199.0482635498047 4450.94873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676921 PEPMASS=387.074951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676921 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676921 SCANS=119 96.45474243164062 2846.074462890625 98.5891342163086 3499.39111328125 98.84717559814453 3478.982177734375 99.0111312866211 4133.326171875 99.10720825195312 3757.0615234375 99.32658386230469 3166.9453125 101.83270263671875 2836.612548828125 106.18511962890625 4146.46142578125 109.15276336669922 2845.232421875 112.6871566772461 2858.377685546875 117.1952133178711 3114.728515625 120.04367065429688 3016.779296875 121.03170013427734 2771.44384765625 127.25495910644531 2896.174560546875 165.88711547851562 4197.1982421875 165.94552612304688 7063.6748046875 165.9573516845703 7174.21826171875 166.1290283203125 3053.051025390625 191.5391845703125 4699.31689453125 199.0489044189453 5563.6064453125 205.6350555419922 3232.637451171875 206.6438751220703 4797.21142578125 206.67889404296875 4404.32763671875 206.69940185546875 3404.394287109375 206.8005828857422 3413.357421875 206.8702392578125 3113.72607421875 216.7093963623047 2954.45849609375 230.63912963867188 3748.6015625 233.30752563476562 2931.084716796875 236.58389282226562 3058.843017578125 239.25926208496094 5732.67578125 252.803466796875 3321.35791015625 262.1526794433594 6217.58056640625 310.465576171875 3755.19287109375 339.8537292480469 12739.4306640625 339.90301513671875 3792.32470703125 342.4107666015625 5444.4638671875 348.7987060546875 4282.82470703125 355.15625 3088.859619140625 373.41290283203125 4274.53857421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676922 PEPMASS=409.056824 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676922 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676922 SCANS=134 117.60114288330078 3583.82177734375 131.0345001220703 6713.40380859375 135.87608337402344 3405.044677734375 142.84788513183594 5505.978515625 150.6732940673828 2994.2880859375 153.01600646972656 20538.8828125 154.9953155517578 5246.57763671875 165.83155822753906 2954.008056640625 165.84945678710938 6667.84375 165.86790466308594 5614.19677734375 165.91014099121094 3450.586669921875 165.9412078857422 5221.1357421875 167.77700805664062 3632.35498046875 175.02430725097656 4322.38427734375 193.01513671875 3820.71435546875 193.03408813476562 245624.28125 206.56922912597656 5091.46044921875 206.81199645996094 4456.0693359375 207.1300048828125 4555.36083984375 207.91876220703125 3002.964599609375 215.01609802246094 47896.6796875 244.48834228515625 2792.65234375 247.8822784423828 3257.672119140625 262.15130615234375 4556.89794921875 266.49749755859375 3566.17236328125 271.000244140625 3479.18505859375 289.0160827636719 21505.3203125 310.30517578125 3705.19873046875 329.0483703613281 4368.63134765625 339.83856201171875 13555.2529296875 341.4664306640625 5206.21826171875 342.40191650390625 6543.44580078125 349.03607177734375 21564.83984375 352.7436828613281 7135.8798828125 355.66973876953125 4002.927490234375 373.03973388671875 3930.268798828125 384.9638366699219 3280.150146484375 391.0470886230469 51296.55078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676923 PEPMASS=193.03389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676923 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676923 SCANS=122 51.61443328857422 39376.51953125 57.03458786010742 126701.484375 59.01386260986328 5721370.0 59.644309997558594 55472.7421875 59.6545524597168 41288.37890625 59.66427993774414 67167.703125 59.66740798950195 67161.5 59.68169021606445 48672.33984375 59.690879821777344 55780.17578125 59.69453811645508 61234.703125 59.7048454284668 50946.39453125 60.7181282043457 49338.53125 62.402076721191406 47161.25 67.0752944946289 55025.78515625 67.2588882446289 40952.8671875 67.48443603515625 42134.4609375 69.03424072265625 160817.75 71.01376342773438 5870673.5 72.99296569824219 2317398.75 73.02938842773438 2049101.5 73.75299072265625 98804.59375 73.75555419921875 134424.5625 73.7656021118164 48368.0859375 74.56075286865234 43435.9609375 75.00813293457031 51123.59375 76.61909484863281 71084.5 76.6377182006836 60127.47265625 76.658203125 52546.44921875 80.36210632324219 54339.28515625 83.0135498046875 225179.5625 83.99585723876953 48592.39453125 85.02924346923828 4095568.5 89.01859283447266 48877.55859375 89.02415466308594 8000424.0 95.01339721679688 409720.75 99.00849151611328 200547.8125 101.02400207519531 8075463.5 102.00936126708984 75062.7734375 102.03364562988281 52806.0859375 102.59342193603516 45196.22265625 103.00326538085938 2807672.0 103.03971862792969 460218.28125 106.30056762695312 47846.046875 106.50589752197266 43734.69140625 113.00411224365234 119871.5859375 113.00739288330078 124476.3671875 113.02393341064453 20759024.0 113.03276062011719 75276.140625 113.03622436523438 74605.40625 115.00399780273438 56217.27734375 115.52655792236328 49102.34375 116.56928253173828 51127.2734375 119.03443908691406 687968.5 123.13410186767578 51661.19921875 126.11560821533203 44429.01953125 129.01864624023438 201789.8125 129.41690063476562 54818.10546875 130.99725341796875 44271.81640625 131.0005645751953 96941.796875 131.00970458984375 88559.09375 131.03433227539062 16999726.0 131.05108642578125 52133.59375 131.0552978515625 76015.53125 131.05960083007812 100670.078125 133.0134735107422 1608155.875 139.81268310546875 56981.18359375 142.49351501464844 61761.9453125 148.89755249023438 50160.265625 149.04476928710938 1239626.375 150.35507202148438 51331.234375 157.01336669921875 1406629.0 163.02386474609375 1629082.25 165.95115661621094 193923.921875 175.00877380371094 58514.14453125 175.02377319335938 4628906.0 197.09347534179688 45111.08984375 204.03512573242188 50178.8671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676924 PEPMASS=387.075043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676924 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676924 SCANS=123 97.25569915771484 2831.324951171875 98.46894836425781 3345.85400390625 101.02381134033203 17887.19140625 101.46074676513672 3552.81787109375 103.00343322753906 12225.0419921875 113.02388000488281 95930.234375 120.04900360107422 4279.30908203125 122.19931030273438 2979.818359375 131.03428649902344 122214.625 131.35015869140625 3166.02734375 133.01373291015625 15496.2724609375 142.51089477539062 2852.45556640625 142.86679077148438 3984.21533203125 149.04495239257812 22416.240234375 153.3576202392578 3371.995361328125 157.01382446289062 12907.798828125 163.02401733398438 14843.4140625 163.2797393798828 3315.1318359375 165.9266815185547 9206.4580078125 165.95021057128906 7105.0087890625 165.96920776367188 7201.51171875 166.67344665527344 3145.22119140625 175.02386474609375 52364.45703125 191.541259765625 4310.64208984375 192.48890686035156 5384.3388671875 192.49513244628906 3884.55419921875 192.71585083007812 4619.46435546875 192.72251892089844 7139.2578125 192.7564239501953 5230.22509765625 192.7628631591797 8406.9697265625 192.79647827148438 6219.01220703125 192.8036346435547 8220.107421875 192.81166076660156 9776.216796875 192.82022094726562 9772.9541015625 192.82835388183594 8774.78515625 192.83595275878906 11448.4345703125 192.84408569335938 11178.099609375 192.852783203125 9621.8525390625 192.86009216308594 13024.36328125 192.86920166015625 8894.1181640625 192.87765502929688 11981.5234375 192.88406372070312 18755.869140625 192.8931427001953 13084.50390625 192.90115356445312 14205.1455078125 192.90887451171875 17260.630859375 192.9174041748047 15788.212890625 192.92510986328125 20098.947265625 192.93345642089844 21082.74609375 192.94168090820312 19034.76953125 192.9493408203125 24999.8046875 192.9577178955078 25881.021484375 192.96597290039062 25762.7578125 192.9739227294922 34518.50390625 192.98171997070312 34978.69921875 192.99063110351562 31719.158203125 192.9979705810547 44052.33203125 193.00619506835938 29009.78515625 193.03399658203125 6603498.5 193.06285095214844 37138.671875 193.07179260253906 31834.380859375 193.07891845703125 42522.86328125 193.08718872070312 34138.109375 193.09591674804688 27519.7421875 193.10313415527344 30882.10546875 193.11204528808594 23927.8125 193.11959838867188 22576.5390625 193.12774658203125 23217.87890625 193.13612365722656 21366.56640625 193.1440887451172 16021.294921875 193.15208435058594 17192.87890625 193.1603240966797 16207.8330078125 193.1688995361328 12544.6943359375 193.1761474609375 17616.296875 193.18539428710938 9711.2353515625 193.19273376464844 12255.89453125 193.20101928710938 13506.4296875 193.20872497558594 11625.7744140625 193.2905731201172 6348.1796875 193.2983856201172 8916.6171875 193.3062286376953 6392.322265625 193.3646240234375 4052.023193359375 193.37110900878906 8005.6728515625 193.45217895507812 6895.744140625 194.03749084472656 113109.203125 197.77871704101562 4103.35009765625 198.41761779785156 4139.91748046875 212.8788604736328 3683.77490234375 212.91995239257812 4766.587890625 223.68893432617188 3731.47216796875 261.70379638671875 5643.56494140625 274.7455139160156 3618.302490234375 275.7683410644531 3952.7353515625 339.55584716796875 11257.4130859375 343.21368408203125 3777.905517578125 352.1180114746094 3557.422119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006676925 PEPMASS=409.056763 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676925 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676925 SCANS=120 101.26665496826172 2913.51171875 102.00906372070312 3557.2724609375 102.04890441894531 3871.370849609375 102.0893783569336 3567.053466796875 102.10352325439453 3179.60302734375 106.35169219970703 2556.892578125 109.88865661621094 2871.12158203125 113.02383422851562 22394.841796875 120.04383087158203 3072.0439453125 122.71080780029297 3336.47412109375 131.03428649902344 28852.9140625 133.0131378173828 9154.6376953125 147.3214569091797 3379.340087890625 149.0450897216797 11004.5712890625 153.01600646972656 94816.6484375 154.99513244628906 23148.46484375 163.02349853515625 5759.05322265625 165.9647979736328 3932.542724609375 165.99122619628906 4820.265625 166.01475524902344 8898.25 171.0246124267578 4072.448486328125 175.02389526367188 25336.5625 184.6065216064453 3063.860595703125 185.43545532226562 4157.8291015625 190.59910583496094 3220.960693359375 190.61651611328125 4479.7431640625 190.63421630859375 4315.86962890625 190.68975830078125 22817.966796875 190.7822723388672 3735.014892578125 192.99935913085938 4121.9658203125 193.00535583496094 4818.8095703125 193.03399658203125 1065335.25 193.0614776611328 4608.5166015625 193.9980010986328 3372.916015625 195.34242248535156 3289.344970703125 197.00514221191406 11024.904296875 197.7825927734375 4761.68359375 198.41885375976562 3775.89501953125 212.88768005371094 4459.6513671875 213.01217651367188 3579.14013671875 215.01573181152344 235507.296875 239.25315856933594 4520.4697265625 257.0220947265625 3447.97900390625 271.00335693359375 6720.65478515625 289.0155944824219 71241.59375 300.0530700683594 3358.9287109375 329.04669189453125 38245.69921875 331.0260925292969 10142.357421875 339.53582763671875 12881.310546875 341.76177978515625 4320.46533203125 341.80499267578125 5563.89697265625 349.03631591796875 108304.515625 351.90313720703125 3342.455078125 356.87823486328125 3609.277099609375 373.035400390625 17723.953125 379.91925048828125 2979.685546875 391.0469055175781 208087.53125 397.1916809082031 3884.6015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676926 PEPMASS=193.033905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676926 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676926 SCANS=122 51.28355407714844 57908.06640625 57.034812927246094 110922.46875 59.010135650634766 61789.64453125 59.01387023925781 5168284.0 59.018009185791016 71136.140625 59.55128479003906 79689.296875 59.56357955932617 59618.45703125 59.567325592041016 67460.6875 59.57938766479492 60383.15625 59.59389114379883 86959.1328125 59.62664031982422 53486.4609375 69.0344467163086 187113.15625 69.68689727783203 55344.55859375 69.73236083984375 50086.3984375 70.84356689453125 64966.02734375 71.01377868652344 5757115.0 72.99298858642578 2430514.25 73.02941131591797 1766147.625 73.71359252929688 75991.546875 73.7192153930664 75143.546875 73.73311614990234 158673.578125 73.7413330078125 101650.6484375 73.74479675292969 77597.671875 76.48369598388672 93327.2109375 76.50364685058594 88989.1875 76.55083465576172 67149.1640625 83.0135498046875 199489.28125 85.02925872802734 3587421.5 85.53631591796875 61286.765625 86.08968353271484 57294.6015625 89.024169921875 7691923.0 95.01348114013672 359016.375 99.00845336914062 223715.46875 100.02286529541016 61920.1171875 101.0240478515625 7235994.0 101.8802719116211 63763.16796875 101.92359924316406 48755.4609375 103.0032730102539 2583096.0 103.03971099853516 385176.75 113.02397155761719 19856632.0 113.0327377319336 150780.421875 113.03628540039062 127982.3515625 119.03450775146484 680387.5 121.01443481445312 58726.22265625 129.0189208984375 174384.203125 131.03439331054688 16239316.0 131.04989624023438 123929.765625 133.01351928710938 1541183.625 142.3177490234375 76642.4453125 149.04483032226562 1318712.375 156.5787811279297 55768.80859375 157.0133514404297 1202034.5 163.02395629882812 1680881.875 165.88729858398438 137939.90625 165.90512084960938 137714.953125 165.92527770996094 83239.625 174.2300567626953 56570.96875 175.02378845214844 4525263.5 193.02902221679688 110000.65625 198.38555908203125 80720.0234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676927 PEPMASS=387.074951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676927 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676927 SCANS=127 98.14775848388672 3124.244384765625 101.02384185791016 18038.880859375 101.83525085449219 4721.66845703125 103.00322723388672 10329.5078125 113.02391815185547 81034.2109375 119.03424072265625 5887.7841796875 122.2452621459961 3200.82763671875 131.03433227539062 103609.8828125 133.013671875 16166.056640625 142.2696533203125 3626.36572265625 149.04493713378906 20297.376953125 157.01319885253906 14443.306640625 162.59521484375 3330.036865234375 163.02342224121094 11929.228515625 165.9500274658203 4641.6591796875 165.96824645996094 5184.6025390625 165.9862823486328 10399.740234375 166.008544921875 4202.5986328125 175.02369689941406 47376.8671875 192.75662231445312 3771.052978515625 192.7628631591797 7655.57666015625 192.77220153808594 4878.05908203125 192.77969360351562 6579.52685546875 192.7873077392578 10340.576171875 192.79638671875 4722.7265625 192.8035430908203 7962.3935546875 192.8203582763672 6711.6650390625 192.8279571533203 8878.181640625 192.83639526367188 8066.26611328125 192.8439178466797 11180.8046875 192.85377502441406 8346.3857421875 192.85984802246094 13987.6494140625 192.8760528564453 15576.669921875 192.89324951171875 11129.51171875 192.90061950683594 15438.4765625 192.90982055664062 11852.697265625 192.9169464111328 16459.703125 192.9250946044922 18658.66015625 192.9335479736328 17330.7265625 192.9416961669922 17384.470703125 192.94944763183594 22887.748046875 192.95751953125 26100.439453125 192.9661865234375 23190.12890625 192.97366333007812 29795.40234375 192.9824981689453 30007.693359375 192.98960876464844 43103.52734375 192.9994659423828 26355.326171875 193.00534057617188 30062.158203125 193.0339813232422 6068847.5 193.06326293945312 26037.748046875 193.07081604003906 45405.87109375 193.07928466796875 29844.865234375 193.0875244140625 29298.67578125 193.09515380859375 29149.52734375 193.1036834716797 24414.02734375 193.11151123046875 23583.0546875 193.11996459960938 18755.591796875 193.1278076171875 19286.54296875 193.13589477539062 19588.052734375 193.14422607421875 15044.9326171875 193.15249633789062 13481.662109375 193.1600799560547 17406.66796875 193.16851806640625 12228.8857421875 193.17681884765625 12020.31640625 193.18438720703125 14157.8349609375 193.1935272216797 8857.3408203125 193.20062255859375 13850.4755859375 193.2105712890625 6734.23095703125 193.21661376953125 12849.546875 193.2258758544922 7348.939453125 193.23318481445312 9305.890625 193.2417755126953 8057.58251953125 193.24974060058594 7503.216796875 193.25741577148438 9829.162109375 193.3645477294922 3742.775146484375 193.37106323242188 7328.5234375 193.38710021972656 6033.1513671875 194.03729248046875 59632.0625 198.3870086669922 4527.51171875 200.3334197998047 2981.342529296875 212.45225524902344 4353.83154296875 212.51968383789062 4575.958984375 261.7240905761719 5606.728515625 339.6073913574219 11105.5107421875 341.842041015625 6606.44775390625 355.6263732910156 3215.9052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676928 PEPMASS=409.057007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GalacturonicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GalacturonicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1(C(C(OC(C1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-YMDCURPLSA-N PUBMED=439215.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676928 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676928 SCANS=120 101.86888885498047 4418.888671875 102.07722473144531 3564.787841796875 109.9302978515625 3112.3232421875 112.98593139648438 3673.4365234375 113.0237808227539 26844.35546875 114.06857299804688 2884.25390625 131.0341339111328 46946.21875 133.0133056640625 14459.6787109375 142.2804412841797 3444.783935546875 148.0130615234375 3520.241455078125 149.04432678222656 8643.8251953125 152.63748168945312 3099.932861328125 153.0159149169922 156316.765625 154.99549865722656 34717.203125 157.01315307617188 4321.43701171875 162.65232849121094 2942.673828125 165.9170684814453 5845.2568359375 165.9209442138672 6027.375 165.93643188476562 6115.53271484375 165.94509887695312 7758.43017578125 165.9661407470703 4703.28271484375 165.98402404785156 3544.09814453125 166.99461364746094 5137.7744140625 168.15695190429688 3131.149658203125 171.0253448486328 5125.33447265625 175.0236053466797 38507.79296875 190.53701782226562 3330.0302734375 190.62396240234375 3229.671875 190.6968536376953 19642.78125 190.76658630371094 3843.508056640625 190.80438232421875 4793.70263671875 192.982421875 6718.619140625 192.9898223876953 9175.6455078125 193.0338897705078 1639793.875 193.06289672851562 5785.39599609375 193.0708465576172 10219.8251953125 193.1047821044922 3862.35546875 193.11122131347656 6213.7626953125 197.00567626953125 11995.787109375 198.38624572753906 4380.478515625 212.6100616455078 6471.05322265625 212.69517517089844 3768.042236328125 212.71514892578125 3495.607666015625 212.77767944335938 3590.14990234375 215.01560974121094 336319.96875 254.0197296142578 3153.006591796875 261.02099609375 3906.586669921875 271.00482177734375 8115.12060546875 287.033447265625 5015.0673828125 289.01531982421875 108953.6953125 291.0337829589844 4302.15087890625 303.0322570800781 4064.229736328125 329.0466003417969 59346.72265625 331.02593994140625 18143.388671875 339.58135986328125 13254.185546875 340.8820495605469 3278.467529296875 341.830322265625 4069.546630859375 341.88885498046875 4230.05615234375 343.0291442871094 6476.7890625 349.03582763671875 186728.296875 361.0372619628906 5392.2998046875 373.03619384765625 25422.71484375 379.05029296875 4746.611328125 379.4501953125 4361.74658203125 391.04656982421875 315457.78125 END IONS BEGIN IONS TITLE=CCMSLIB00006676929 PEPMASS=169.012985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676929 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676929 SCANS=318 52.43574142456055 3392.431884765625 57.96308135986328 2949.57958984375 59.36952209472656 4106.01123046875 59.37187576293945 4647.4765625 59.39753341674805 2799.193603515625 59.40601348876953 2911.29150390625 68.38590240478516 2988.2900390625 68.66620635986328 3345.68212890625 70.5120849609375 3272.012451171875 73.72807312011719 3028.929931640625 73.75263977050781 5978.30810546875 73.7606201171875 4564.0322265625 73.76795196533203 7917.8564453125 73.7742691040039 4127.203125 73.88239288330078 2734.922607421875 76.25652313232422 3849.248779296875 76.29488372802734 3531.672119140625 81.0343017578125 7538.44970703125 82.16996765136719 3983.260498046875 84.84205627441406 5548.40380859375 89.81805419921875 2644.2529296875 97.02947235107422 4709.3818359375 101.5185317993164 3728.61669921875 101.523681640625 2861.35107421875 113.48779296875 3555.458984375 121.71290588378906 4588.00146484375 124.833251953125 2831.05859375 124.83622741699219 4969.388671875 124.85343170166016 5127.66943359375 124.85729217529297 4961.1259765625 124.86237335205078 4633.162109375 124.86576080322266 8578.66796875 124.8875732421875 5190.73974609375 124.89102935791016 8336.51171875 124.90357208251953 10399.20703125 124.91194915771484 11991.556640625 124.9206771850586 9330.5244140625 124.92556762695312 7134.90380859375 124.92900085449219 12044.5947265625 124.93400573730469 8169.47216796875 124.93745422363281 13272.21484375 124.94588470458984 14381.5576171875 124.95101165771484 9432.0048828125 124.95442199707031 14832.876953125 124.95886993408203 13515.5 124.96308135986328 14178.546875 124.96734619140625 16026.3984375 124.97157287597656 16065.93359375 124.97574615478516 17507.208984375 124.97997283935547 21879.423828125 124.98419952392578 20490.626953125 124.9883804321289 24983.908203125 124.9929428100586 24626.46875 124.99662780761719 35598.5 125.00120544433594 29436.62109375 125.00540924072266 33029.22265625 125.01217651367188 22304.138671875 125.02381896972656 5892833.5 125.03854370117188 32170.76953125 125.0433349609375 36708.3203125 125.04740905761719 34841.9765625 125.05194854736328 23167.1171875 125.0558853149414 26575.365234375 125.06029510498047 22729.890625 125.06427001953125 22858.921875 125.0688247680664 18867.85546875 125.07270812988281 19586.244140625 125.07742309570312 14393.634765625 125.08116912841797 19140.357421875 125.08578491210938 11951.7197265625 125.08973693847656 13604.4267578125 125.09410858154297 11620.8994140625 125.09815216064453 12866.01171875 125.10284423828125 9801.3037109375 125.10650634765625 12074.1083984375 125.11100006103516 9667.5146484375 125.11518096923828 9535.521484375 125.1195068359375 7957.27880859375 125.1236801147461 8116.38427734375 125.12787628173828 8337.005859375 125.1320571899414 8053.06201171875 125.13665771484375 6541.6298828125 125.14031219482422 9909.587890625 125.14862823486328 9683.2978515625 125.15765380859375 5316.57080078125 125.16158294677734 6940.94921875 125.16651153564453 4634.23095703125 125.16997528076172 6232.498046875 125.1910400390625 6916.04296875 125.19623565673828 3810.9130859375 125.19957733154297 6245.42431640625 125.21226501464844 5076.7099609375 125.24732971191406 3266.05615234375 125.25023651123047 4692.31689453125 133.322509765625 3877.288818359375 141.8140869140625 3454.2734375 155.12493896484375 2993.169921875 164.8946533203125 2990.282958984375 165.94598388671875 3929.0810546875 165.97731018066406 9030.3583984375 166.0432891845703 3233.8896484375 169.01324462890625 506861.15625 END IONS BEGIN IONS TITLE=CCMSLIB00006676930 PEPMASS=339.03241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676930 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676930 SCANS=370 85.44046783447266 3186.710205078125 86.08483123779297 3147.775146484375 88.30724334716797 2912.429443359375 88.68243408203125 2747.16015625 94.24952697753906 2829.78271484375 96.62464141845703 3423.4140625 98.21588134765625 3066.484619140625 124.34337615966797 3700.17138671875 141.83445739746094 3002.8505859375 141.9108428955078 3589.236572265625 145.17071533203125 3089.87841796875 152.10853576660156 3040.293701171875 166.02597045898438 7515.23388671875 166.0439910888672 6289.15625 166.06959533691406 4717.97314453125 169.33575439453125 3239.923828125 172.2718963623047 3582.533203125 197.84788513183594 4328.75341796875 211.9408721923828 2894.6904296875 212.09359741210938 3384.825927734375 213.11383056640625 3711.607666015625 269.9268493652344 6954.07080078125 272.4532470703125 3098.96728515625 304.9538269042969 3629.6669921875 328.9610900878906 3378.037841796875 331.0766296386719 3782.10595703125 339.3453674316406 4814.39794921875 339.3851013183594 8528.6728515625 341.9371337890625 4561.48974609375 350.5796813964844 3057.3232421875 352.5572509765625 7247.4775390625 380.2157897949219 3487.490478515625 450.82861328125 3216.825439453125 465.42388916015625 6668.783203125 473.48468017578125 4032.75439453125 474.7220153808594 5355.68798828125 571.0838012695312 12535.015625 575.1677856445312 3621.340576171875 664.1143188476562 17591.11328125 664.22900390625 7920.11572265625 664.3677368164062 4720.3203125 664.411865234375 5027.58203125 669.9356689453125 3434.115478515625 670.2046508789062 14087.67578125 728.0745239257812 3977.978515625 791.3900756835938 5440.34228515625 793.8392333984375 3849.607666015625 853.0973510742188 25297.96484375 881.850830078125 3553.136474609375 888.5374145507812 3616.478271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676931 PEPMASS=361.01474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676931 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676931 SCANS=303 86.98072814941406 2791.577880859375 87.96739959716797 3564.181884765625 92.76053619384766 3398.6533203125 96.0487289428711 3092.93212890625 96.67908477783203 3117.748779296875 101.52828216552734 3776.56396484375 101.54671478271484 2948.36767578125 101.62484741210938 3598.552978515625 111.37145233154297 2782.86572265625 125.01686096191406 12672.138671875 128.48977661132812 3064.15869140625 141.90106201171875 4601.68505859375 141.91653442382812 2717.529541015625 165.9899139404297 6543.27734375 166.01712036132812 9673.6474609375 166.03775024414062 5944.36669921875 172.59713745117188 3265.26513671875 193.69778442382812 3384.447998046875 198.46543884277344 5565.7666015625 206.86297607421875 4080.3095703125 211.95062255859375 4002.842529296875 261.80810546875 6140.578125 269.91064453125 7039.04541015625 275.01190185546875 30164.73046875 302.89764404296875 3257.71533203125 313.71441650390625 4236.05712890625 319.00146484375 87651.15625 338.6250915527344 3542.926513671875 339.4117736816406 14640.341796875 341.9515686035156 4929.58154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676932 PEPMASS=169.012924 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676932 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676932 SCANS=322 50.596656799316406 4132.2734375 52.68830108642578 3104.810791015625 58.43159484863281 2883.027099609375 59.17879104614258 3254.099365234375 59.1845703125 6328.55810546875 59.189579010009766 2697.96435546875 59.19159698486328 2955.80078125 59.195350646972656 3824.83544921875 59.222042083740234 4313.53564453125 61.926509857177734 3051.3056640625 62.11888885498047 3179.549072265625 62.39311599731445 3507.479736328125 66.75143432617188 3159.5244140625 72.87850952148438 2873.17919921875 73.67039489746094 4814.263671875 73.67625427246094 3485.3662109375 73.68504333496094 6249.2021484375 73.70028686523438 7367.73681640625 76.01636505126953 3916.8896484375 81.0345230102539 5346.87158203125 84.84657287597656 3794.130615234375 85.65230560302734 3042.740478515625 91.33151245117188 3156.577880859375 92.04729461669922 3514.053955078125 93.59069061279297 3291.86181640625 97.02918243408203 4595.90380859375 101.2079849243164 4276.20849609375 108.614990234375 3064.392333984375 112.643798828125 3713.96240234375 114.15229797363281 3428.345703125 123.28560638427734 3346.156494140625 124.81613159179688 3286.189453125 124.81917572021484 3473.216064453125 124.85778045654297 4310.7490234375 124.8616943359375 5613.5537109375 124.8740234375 8094.9052734375 124.88360595703125 4303.28466796875 124.88682556152344 6954.81982421875 124.90362548828125 12308.1923828125 124.9120101928711 11126.734375 124.91751098632812 6005.2880859375 124.92054748535156 9113.515625 124.92538452148438 7891.47412109375 124.92906951904297 10993.7509765625 124.93384552001953 9510.251953125 124.93745422363281 10914.5732421875 124.94234466552734 9379.384765625 124.94593811035156 12654.7666015625 124.95055389404297 10334.55859375 124.95470428466797 12124.0615234375 124.95877838134766 14695.568359375 124.96306610107422 14550.3154296875 124.96717071533203 17054.68359375 124.97196960449219 13515.6259765625 124.9755630493164 20989.275390625 124.9803466796875 15691.259765625 124.98429107666016 22775.15625 124.98820495605469 27431.822265625 124.99262237548828 29135.423828125 124.99726867675781 22777.521484375 125.00129699707031 28458.25390625 125.00499725341797 41444.9453125 125.00967407226562 20339.421875 125.02381896972656 5795730.5 125.03892517089844 33735.36328125 125.04363250732422 25830.583984375 125.0474624633789 29954.572265625 125.05155181884766 33772.6796875 125.05610656738281 24095.0078125 125.06011199951172 22586.8046875 125.06501007080078 17273.275390625 125.06837463378906 23618.47265625 125.07289123535156 18973.640625 125.07727813720703 14401.689453125 125.08126068115234 16946.296875 125.08570861816406 12327.0576171875 125.0896987915039 13924.8740234375 125.09404754638672 12368.4013671875 125.09857177734375 10171.509765625 125.10226440429688 13182.6826171875 125.10699462890625 9791.5947265625 125.11078643798828 11182.58984375 125.1153793334961 9532.0634765625 125.1192855834961 8444.4248046875 125.1237564086914 8760.091796875 125.12773132324219 8256.453125 125.14029693603516 11740.0947265625 125.1618881225586 4933.08935546875 125.1657943725586 6465.466796875 125.1748046875 4340.49462890625 125.1785659790039 5435.78955078125 125.19102478027344 6250.25830078125 141.3456268310547 4274.25927734375 141.43751525878906 4193.42919921875 143.45352172851562 3678.32470703125 143.4727325439453 3582.0185546875 153.126953125 3323.135009765625 165.7458038330078 4912.88671875 165.79641723632812 7180.65966796875 165.83413696289062 6438.72509765625 169.0132598876953 279656.9375 END IONS BEGIN IONS TITLE=CCMSLIB00006676933 PEPMASS=339.032715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676933 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676933 SCANS=275 91.7623291015625 2979.506591796875 93.00689697265625 3583.29638671875 95.31868743896484 3457.4658203125 98.36162567138672 3553.697265625 101.19505310058594 4221.7841796875 101.58784484863281 3380.197265625 108.6884536743164 3600.041259765625 120.624755859375 3092.46875 125.01573944091797 4011.38427734375 131.60324096679688 2630.448974609375 132.61105346679688 3331.2021484375 141.31260681152344 3606.412109375 141.3655242919922 3384.20654296875 164.51300048828125 2967.47412109375 165.83807373046875 3817.02880859375 165.84852600097656 4586.70703125 165.8781280517578 6015.6142578125 165.91403198242188 5088.46728515625 165.9805145263672 3313.53271484375 184.20579528808594 2693.7568359375 184.2163543701172 2731.32470703125 186.45425415039062 2928.02783203125 191.1085968017578 3919.170166015625 195.3145751953125 2940.38427734375 197.87860107421875 5244.45068359375 198.5072021484375 4456.95654296875 200.2479705810547 3354.716064453125 211.00009155273438 4463.38671875 211.0875701904297 4409.40283203125 211.1849822998047 5154.85693359375 211.28021240234375 4773.2021484375 261.88311767578125 5616.44287109375 270.12646484375 4868.6591796875 303.1515808105469 3258.591552734375 332.23974609375 3892.13818359375 339.3636169433594 3404.4091796875 339.41204833984375 14103.583984375 342.0514221191406 5657.40478515625 348.7790222167969 5764.89892578125 348.937255859375 3199.354248046875 348.97113037109375 2876.24072265625 352.81561279296875 5720.2529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676934 PEPMASS=361.015045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676934 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676934 SCANS=286 86.40322875976562 3399.220458984375 86.49117279052734 2965.52783203125 86.79566192626953 2883.7314453125 87.69697570800781 3121.650390625 95.28422546386719 3486.372314453125 96.9869384765625 3485.837158203125 98.9281234741211 3146.652587890625 101.14896392822266 3902.217529296875 105.4503402709961 3420.118408203125 106.30523681640625 2946.173583984375 121.2104721069336 3743.581298828125 125.0195083618164 3681.519287109375 141.2230682373047 4714.09130859375 162.3681640625 3164.1513671875 165.787353515625 7234.95556640625 165.8262939453125 6584.60546875 165.84735107421875 6816.1298828125 165.87823486328125 4759.5458984375 167.13626098632812 3349.894775390625 169.012939453125 30039.03125 170.34854125976562 3175.512939453125 181.13165283203125 3073.110595703125 191.73251342773438 3223.28466796875 198.5044708251953 7159.84326171875 208.2659912109375 3110.4169921875 208.99183654785156 4256.45703125 211.02183532714844 4733.4736328125 211.15817260742188 3438.8662109375 211.24386596679688 3102.648681640625 240.99147033691406 3171.09033203125 241.0133514404297 3029.3720703125 261.881103515625 4392.82763671875 270.1163330078125 5315.53466796875 317.0128173828125 26459.353515625 331.22833251953125 2835.09033203125 339.40814208984375 14137.390625 342.0491027832031 7419.728515625 348.860595703125 3323.092529296875 348.8831481933594 3054.7822265625 352.8069152832031 8381.845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676935 PEPMASS=169.014404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676935 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676935 SCANS=156 51.56718826293945 7255.162109375 57.13526916503906 8145.16650390625 57.15038299560547 10490.4423828125 57.15797805786133 12266.6787109375 57.16285705566406 17424.451171875 57.16600036621094 20453.5 57.17032241821289 14354.0537109375 57.17311096191406 13447.51953125 57.1788215637207 8333.14453125 57.18247604370117 13374.6875 57.18614196777344 11401.94140625 57.18865966796875 12047.9150390625 57.20221710205078 12893.041015625 57.20721435546875 9115.01171875 57.21049499511719 8869.06640625 57.21457290649414 13176.4404296875 57.223690032958984 12734.935546875 57.23931884765625 9292.546875 63.5152702331543 8081.4345703125 65.51073455810547 8704.515625 69.40657806396484 8257.3447265625 71.4051284790039 7882.4072265625 73.40133666992188 8542.666015625 73.41285705566406 8373.5498046875 73.41996765136719 14279.384765625 73.42434692382812 14629.5341796875 73.42977142333984 12108.287109375 73.43567657470703 8712.185546875 73.44278717041016 8576.140625 73.46234893798828 8007.48681640625 73.47531127929688 12103.1171875 73.96871185302734 10539.232421875 78.81634521484375 8609.4208984375 81.0353012084961 24751.525390625 85.01311492919922 12092.146484375 85.6575927734375 8544.09765625 88.44683837890625 8155.18115234375 95.5977554321289 8337.5771484375 97.03028106689453 22279.2109375 97.74761962890625 12860.1845703125 97.77661895751953 10200.9521484375 97.79080963134766 9473.8740234375 99.58048248291016 8185.72412109375 102.20228576660156 7769.77197265625 103.98533630371094 8824.37109375 105.99810028076172 10807.4169921875 109.84864044189453 8181.57421875 120.14290618896484 12728.4833984375 124.00757598876953 12329.322265625 124.01509857177734 17887.107421875 124.0226058959961 7944.8642578125 124.73680114746094 11772.283203125 124.73994445800781 11537.009765625 124.83715057373047 20747.0 124.84632110595703 13144.4296875 124.85000610351562 24651.712890625 124.86711883544922 26046.625 124.87081909179688 19015.662109375 124.8796615600586 26991.17578125 124.8836669921875 19084.408203125 124.89684295654297 20049.54296875 124.90057373046875 28960.345703125 124.90950012207031 20208.7734375 124.91326904296875 29038.59765625 124.92621612548828 26503.890625 124.93013000488281 38140.265625 124.93458557128906 38216.76171875 124.93888854980469 24168.287109375 124.94300079345703 40376.90625 124.94696807861328 45311.19140625 124.96083068847656 32744.447265625 124.96383666992188 74422.7109375 124.96861267089844 45254.3984375 124.97229766845703 65961.4296875 124.97674560546875 67005.296875 124.98117065429688 56347.078125 124.9850082397461 87803.3515625 124.98979187011719 71943.953125 124.99344635009766 108491.4765625 124.99813079833984 79982.3828125 125.00193786621094 133752.359375 125.00642395019531 102432.8125 125.01069641113281 81367.984375 125.02510833740234 19087146.0 125.03987884521484 112942.8515625 125.04435729980469 128412.40625 125.04876708984375 83819.4140625 125.05259704589844 125692.796875 125.05723571777344 70981.640625 125.06111907958984 102343.640625 125.06556701660156 60472.34375 125.06958770751953 76953.6015625 125.07394409179688 65503.55859375 125.07821655273438 50800.18359375 125.08234405517578 66165.6796875 125.08673095703125 35802.30078125 125.0906982421875 54356.94921875 125.09507751464844 48311.1484375 125.09918975830078 42413.46875 125.1036376953125 35495.3984375 125.10780334472656 36316.2109375 125.11189270019531 37264.953125 125.11632537841797 38988.88671875 125.120361328125 27374.8203125 125.12460327148438 34463.71484375 125.13338470458984 23747.654296875 125.13721466064453 30981.021484375 125.158935546875 13299.0419921875 125.16254425048828 28074.001953125 125.43013763427734 13295.3662109375 125.43351745605469 8693.9892578125 129.3400115966797 8076.146484375 136.5147705078125 12595.2685546875 136.5940704345703 13838.2333984375 136.65457153320312 9172.8291015625 136.66140747070312 10767.404296875 138.07997131347656 9199.7587890625 142.9779815673828 10945.572265625 149.29714965820312 8485.5390625 152.5028076171875 8908.466796875 158.10317993164062 9026.40234375 168.59461975097656 11995.1142578125 168.6004638671875 13383.0888671875 168.73956298828125 26224.1953125 168.78689575195312 20282.25 168.79295349121094 17866.54296875 168.814208984375 16338.912109375 168.8191680908203 26564.26953125 168.83999633789062 20504.21484375 168.84619140625 25869.19921875 168.8527069091797 32493.2890625 168.85987854003906 23152.490234375 168.86590576171875 33406.19140625 168.8799285888672 23068.693359375 168.88604736328125 36971.8203125 168.89244079589844 39551.96484375 168.89923095703125 40759.796875 168.9060516357422 37970.921875 168.9132843017578 36007.2890625 168.91876220703125 62690.71484375 168.9265594482422 45746.8046875 168.9321746826172 61216.3046875 168.93914794921875 61838.03125 168.9459991455078 55414.30078125 168.95211791992188 80170.203125 168.95989990234375 64311.1640625 168.9652557373047 105117.7578125 168.97317504882812 73720.28125 168.9786376953125 126857.515625 168.98573303222656 96372.6328125 168.9923858642578 66825.0 169.01492309570312 18057584.0 169.0384521484375 104474.1640625 169.0452880859375 117648.640625 169.05262756347656 78594.5625 169.05821228027344 117092.46875 169.06578063964844 66809.6015625 169.07168579101562 89085.078125 169.07882690429688 58051.328125 169.0850067138672 71221.5546875 169.0919647216797 58735.39453125 169.0985107421875 50321.59765625 169.10501098632812 57710.79296875 169.11224365234375 35656.421875 169.11814880371094 50750.51953125 169.12518310546875 41095.34375 169.13177490234375 35437.76953125 169.1385040283203 35010.71875 169.14492797851562 37168.21484375 169.1516876220703 32095.998046875 169.1582794189453 32838.1328125 169.1652374267578 25941.767578125 169.17140197753906 32444.279296875 169.17869567871094 23236.359375 169.1847686767578 27008.439453125 169.21844482421875 21110.798828125 169.22488403320312 18565.123046875 169.23141479492188 25687.95703125 169.2454833984375 14915.783203125 169.25120544433594 22008.736328125 169.3192901611328 12818.3916015625 169.32412719726562 18488.849609375 169.4508056640625 14760.875 END IONS BEGIN IONS TITLE=CCMSLIB00006676936 PEPMASS=339.035858 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676936 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676936 SCANS=138 80.836181640625 3625.095458984375 85.02272033691406 5282.611328125 86.53492736816406 3503.88818359375 92.28166961669922 2995.735595703125 96.23247528076172 3003.464111328125 97.70452117919922 3567.26953125 97.72776794433594 4405.95361328125 97.7956314086914 3502.34814453125 112.38871002197266 3890.859130859375 120.15182495117188 3421.51318359375 121.27490997314453 2912.03466796875 121.52950286865234 3100.455322265625 124.00892639160156 3610.316162109375 125.01200866699219 3928.597412109375 125.05536651611328 3241.943603515625 136.4937744140625 4079.794189453125 136.53648376464844 3266.836181640625 140.67843627929688 3207.651611328125 160.2326202392578 3872.731201171875 167.6158905029297 3029.382080078125 169.0120849609375 5493.34912109375 191.7106170654297 6804.65966796875 199.01400756835938 4628.697265625 203.880615234375 5901.09814453125 203.95501708984375 3882.83154296875 204.10983276367188 3188.989013671875 219.44500732421875 3272.832763671875 234.0266876220703 3097.451171875 239.4725341796875 4596.93701171875 247.5635986328125 4547.61474609375 262.186767578125 4121.68115234375 278.0828552246094 3617.161376953125 279.943115234375 3327.906494140625 283.8417663574219 6324.822265625 337.155029296875 6070.3974609375 339.98248291015625 3442.411865234375 340.0724792480469 12336.18359375 340.10650634765625 8968.734375 340.13555908203125 8287.50390625 340.9664306640625 6769.63671875 348.53387451171875 5837.8046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676937 PEPMASS=361.018036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676937 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676937 SCANS=157 87.67762756347656 3596.449951171875 88.3873291015625 3023.10009765625 94.94522857666016 2797.34765625 97.76644134521484 4296.71240234375 97.81752014160156 4324.35498046875 106.32783508300781 2898.658935546875 107.86078643798828 3544.799560546875 108.23880004882812 2538.389404296875 111.24126434326172 2818.026123046875 115.65843963623047 3087.896728515625 125.02471923828125 7022.20849609375 136.5454864501953 5646.68310546875 136.65692138671875 5148.2724609375 142.97911071777344 5446.65234375 163.6939697265625 3118.698974609375 167.07058715820312 3874.760009765625 169.01470947265625 98429.453125 191.69586181640625 4892.03125 194.41812133789062 3707.772705078125 198.2875213623047 4644.78662109375 199.0110626220703 6982.00927734375 203.95846557617188 5296.455078125 204.0234832763672 3655.824462890625 204.04237365722656 4517.8515625 204.13291931152344 5470.951171875 204.326171875 3347.281982421875 208.99497985839844 9999.9013671875 239.45433044433594 6527.96240234375 261.0482482910156 5077.486328125 261.34014892578125 3088.095947265625 275.4589538574219 3261.363525390625 280.14569091796875 3980.109375 280.77490234375 3740.439453125 283.84625244140625 6730.49951171875 294.7264404296875 3223.94921875 301.86859130859375 3093.725341796875 307.5648193359375 5654.69580078125 317.015625 22474.3671875 323.51837158203125 4613.46533203125 337.3006286621094 4383.65625 340.04656982421875 19939.423828125 340.9637756347656 6568.79052734375 342.9961853027344 5190.23876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006676938 PEPMASS=169.013077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676938 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676938 SCANS=353 51.80139923095703 3078.865966796875 52.00208282470703 2852.703857421875 52.47175979614258 2509.237548828125 52.47395324707031 2675.80908203125 54.82315444946289 2863.2783203125 56.74323654174805 3293.66015625 56.884979248046875 3642.484130859375 57.875606536865234 3111.74951171875 57.888465881347656 4826.99853515625 57.89072036743164 5664.93798828125 57.89404296875 3988.91162109375 57.9015998840332 4026.302978515625 57.9301643371582 4814.380859375 73.33814239501953 2753.550537109375 73.69252014160156 3019.674560546875 73.78336334228516 3187.424560546875 73.78919982910156 5726.4716796875 73.79248046875 6505.8232421875 73.797119140625 3232.65234375 73.79967498779297 4430.02392578125 73.80469512939453 3618.883544921875 74.33787536621094 3603.724609375 74.365234375 3595.041259765625 75.52872467041016 2621.822021484375 78.2057113647461 3310.62451171875 80.00940704345703 3234.762451171875 83.57012939453125 3286.645263671875 94.86640930175781 2815.05517578125 97.02883911132812 5839.6103515625 99.04576873779297 2994.486328125 99.3654556274414 3213.20654296875 99.37187194824219 2996.7578125 104.31094360351562 3232.0810546875 112.16228485107422 3265.4931640625 120.91983795166016 3409.494873046875 124.9212417602539 4609.38134765625 124.92520141601562 7783.09130859375 124.92903900146484 7537.35302734375 124.93777465820312 7609.0771484375 124.94190216064453 7600.2998046875 124.94619750976562 8462.1005859375 124.9502182006836 9730.0029296875 124.95853424072266 14192.013671875 124.96375274658203 7605.7197265625 124.967041015625 13990.6787109375 124.9718017578125 11871.5546875 124.97547912597656 15806.806640625 124.98065948486328 11731.9716796875 124.98397064208984 18914.51953125 124.9883804321289 18842.990234375 124.9927749633789 17832.193359375 124.99675750732422 23833.255859375 125.00125885009766 21589.267578125 125.00543975830078 22462.337890625 125.00923156738281 22989.22265625 125.02386474609375 4337087.0 125.03893280029297 18288.015625 125.04327392578125 24118.783203125 125.04740905761719 26527.01171875 125.05205535888672 18075.5 125.05577087402344 22846.470703125 125.0602798461914 16902.8125 125.06459045410156 13534.3310546875 125.0685806274414 16390.685546875 125.0727767944336 14118.2001953125 125.0772933959961 10731.9814453125 125.08148956298828 11089.2451171875 125.08533477783203 12632.123046875 125.0904312133789 7904.6923828125 125.09375762939453 11077.83203125 125.102783203125 7984.1318359375 125.1064453125 9810.6953125 125.11480712890625 10343.3974609375 125.14923095703125 4793.2119140625 125.15303802490234 6599.0009765625 125.16566467285156 6286.0712890625 138.3486328125 3770.536376953125 156.31967163085938 3059.333984375 164.7548065185547 3605.459228515625 166.0062713623047 4558.77490234375 166.0191650390625 4702.0869140625 166.0355224609375 9261.25 166.0548858642578 6362.53369140625 169.0133819580078 88129.0390625 172.14056396484375 3889.460693359375 176.92276000976562 3766.1435546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676939 PEPMASS=339.033325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676939 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676939 SCANS=281 81.23370361328125 2735.211181640625 96.6167221069336 2827.329345703125 98.82987976074219 4385.0322265625 98.9189453125 3265.79150390625 122.71308898925781 3065.0654296875 125.01441955566406 3389.37890625 125.02386474609375 288383.625 138.06736755371094 3515.679443359375 163.4718017578125 3183.614990234375 166.0270233154297 2646.9111328125 166.03599548339844 3853.510986328125 166.0511474609375 9218.6875 166.08029174804688 5891.60107421875 168.60577392578125 5487.162109375 168.62738037109375 3742.120849609375 168.6322784423828 6379.87841796875 168.6653289794922 7123.62060546875 168.67994689941406 3755.8779296875 168.6857452392578 5442.21337890625 168.692138671875 6620.1923828125 168.70494079589844 8517.5390625 168.72019958496094 4567.025390625 168.72532653808594 7555.31103515625 168.73202514648438 6406.81689453125 168.73895263671875 6313.380859375 168.7454071044922 6587.005859375 168.75204467773438 8182.61181640625 168.7587127685547 5996.0 168.7650146484375 7692.9130859375 168.7779998779297 9211.451171875 168.7852325439453 8633.271484375 168.79225158691406 6561.5947265625 168.79840087890625 8568.9853515625 168.8048553466797 9856.53515625 168.81228637695312 7939.42822265625 168.81797790527344 11750.912109375 168.82618713378906 7552.15673828125 168.8316192626953 10730.44140625 168.83790588378906 14067.958984375 168.84579467773438 8191.11767578125 168.85147094726562 12112.791015625 168.8580780029297 12314.626953125 168.86451721191406 14672.9169921875 168.87225341796875 10623.1767578125 168.8778076171875 15016.2314453125 168.88475036621094 14446.5625 168.89126586914062 15219.830078125 168.8983612060547 14936.490234375 168.9043426513672 18836.541015625 168.9115753173828 17922.439453125 168.91773986816406 22071.986328125 168.9242706298828 24010.603515625 168.93157958984375 20566.947265625 168.93785095214844 24382.818359375 168.94422912597656 29176.73046875 168.9512939453125 28402.330078125 168.95835876464844 28814.12109375 168.96395874023438 43786.06640625 168.97152709960938 36457.23046875 168.97743225097656 51823.6328125 168.98458862304688 36919.328125 168.99032592773438 40376.11328125 169.01319885253906 8130408.5 169.0388946533203 36280.8671875 169.04344177246094 55736.07421875 169.05142211914062 35502.96875 169.0568084716797 45062.609375 169.06509399414062 27788.0703125 169.07005310058594 36217.87890625 169.0773162841797 28837.3046875 169.08364868164062 27638.49609375 169.09083557128906 22389.978515625 169.09678649902344 27069.091796875 169.10423278808594 17966.59375 169.1101531982422 21539.45703125 169.11727905273438 16955.6015625 169.1237030029297 16888.345703125 169.1303253173828 16395.513671875 169.1370391845703 15118.6015625 169.14358520507812 15763.84375 169.1504669189453 13151.3916015625 169.15672302246094 14508.857421875 169.164306640625 10295.8408203125 169.16986083984375 14199.65234375 169.18296813964844 13979.2568359375 169.1904296875 10435.1884765625 169.19723510742188 8887.220703125 169.203125 12339.6787109375 169.21128845214844 7074.54736328125 169.2165069580078 10000.505859375 169.22384643554688 7395.20703125 169.2303924560547 8785.9140625 169.23634338378906 10022.1943359375 169.2440948486328 6844.41748046875 169.24996948242188 7344.29638671875 169.256591796875 8205.9677734375 169.2640380859375 6110.306640625 169.26974487304688 7985.89599609375 169.2843017578125 5196.77978515625 169.28981018066406 6715.89892578125 169.29649353027344 7065.2822265625 169.3043212890625 5000.86865234375 169.30955505371094 7124.650390625 169.31764221191406 4411.623046875 169.3230743408203 5998.86767578125 169.3573455810547 4102.78662109375 169.3628692626953 6326.39599609375 169.3838653564453 3990.259765625 169.38949584960938 5803.31201171875 169.4107208251953 3807.79833984375 169.41647338867188 3820.299560546875 170.01478576660156 4582.21142578125 170.02102661132812 5297.35205078125 170.6713104248047 3414.572265625 184.12501525878906 2774.212890625 199.10092163085938 6549.435546875 206.32244873046875 4021.0400390625 220.84791564941406 3591.703369140625 234.76791381835938 3412.837890625 239.2450714111328 4185.59423828125 262.2459411621094 6619.224609375 277.9395751953125 3684.10400390625 312.4292297363281 3316.6669921875 339.9888916015625 14878.2841796875 340.896240234375 3762.5654296875 342.5273132324219 6258.8154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676940 PEPMASS=361.015015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676940 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676940 SCANS=302 86.36024475097656 2546.60400390625 93.13238525390625 2947.69921875 93.85154724121094 3097.58642578125 98.8799819946289 3013.20556640625 98.92774963378906 4531.99560546875 100.72502136230469 3181.956298828125 103.64124298095703 3442.6884765625 111.03992462158203 2894.10107421875 119.23436737060547 3216.15966796875 124.0069808959961 4071.324462890625 125.02387237548828 61375.98828125 138.16952514648438 4396.7763671875 140.1830291748047 3487.7001953125 141.53878784179688 2900.994384765625 144.70436096191406 3153.317626953125 146.8343048095703 3214.229248046875 165.97503662109375 12567.90625 169.01321411132812 805366.8125 176.05812072753906 3660.14990234375 186.88546752929688 4015.393310546875 199.09669494628906 6482.36474609375 206.31301879882812 3787.4892578125 206.4620819091797 4941.06298828125 206.55152893066406 5479.84912109375 208.9918212890625 4763.1220703125 232.4464111328125 3234.71435546875 235.25572204589844 2700.8671875 239.25392150878906 5571.0830078125 242.48995971679688 3295.66943359375 259.9435119628906 3781.6591796875 262.2427673339844 4495.90380859375 263.355224609375 3367.434326171875 273.0234680175781 5133.97998046875 299.4153137207031 2809.941162109375 307.3114929199219 4980.04052734375 317.0126037597656 35121.63671875 325.1208190917969 3338.215576171875 339.9439697265625 12845.345703125 342.5180969238281 6128.01416015625 342.989501953125 4178.70166015625 368.7383728027344 3261.427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676941 PEPMASS=169.012955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676941 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676941 SCANS=354 51.86351013183594 2838.7197265625 55.754302978515625 3350.80126953125 58.22187423706055 3352.281494140625 58.230003356933594 4310.63671875 58.236507415771484 5054.9306640625 58.24222183227539 3410.75537109375 58.2454833984375 5046.69677734375 58.25946807861328 4797.03857421875 58.26704025268555 4212.33740234375 59.864097595214844 3327.57958984375 61.4037971496582 3296.009033203125 65.95159149169922 2525.8115234375 71.8880844116211 3557.392333984375 72.63638305664062 2802.353515625 73.71781921386719 3364.49365234375 73.74449920654297 4067.623046875 73.75166320800781 5695.7666015625 73.75942993164062 4253.93701171875 73.76335906982422 4239.3837890625 73.76812744140625 3880.21337890625 74.77449798583984 2496.702880859375 74.7945785522461 3149.044921875 74.79920959472656 3154.05126953125 74.806396484375 3303.79150390625 74.8280258178711 3026.080810546875 74.87098693847656 3323.91064453125 76.1015853881836 2572.48388671875 76.10501861572266 2788.556396484375 81.03487396240234 4361.85693359375 89.6930160522461 3597.3076171875 97.46026611328125 3040.797119140625 99.57728576660156 4262.7265625 124.87905883789062 3544.625244140625 124.88253784179688 4275.14501953125 124.90065002441406 3489.429443359375 124.9036636352539 6919.79541015625 124.91685485839844 4612.90966796875 124.9207992553711 7163.56689453125 124.92493438720703 6930.01904296875 124.93772888183594 7990.00341796875 124.94203186035156 7173.22607421875 124.946044921875 10021.412109375 124.95059967041016 7195.802734375 124.95466613769531 9220.7314453125 124.95862579345703 12617.6904296875 124.96695709228516 15276.26953125 124.971923828125 12389.259765625 124.97551727294922 13854.3779296875 124.97998046875 14553.1826171875 124.9841079711914 17476.845703125 124.98851776123047 18453.150390625 124.99264526367188 17830.0 124.99700927734375 21399.009765625 125.00096130371094 26798.03515625 125.0052490234375 25339.1328125 125.00963592529297 19599.6328125 125.02388000488281 4411448.5 125.0392837524414 20675.322265625 125.0431900024414 24335.806640625 125.04756164550781 21874.5546875 125.05177307128906 21127.716796875 125.05599975585938 18426.10546875 125.06004333496094 20989.98828125 125.06468963623047 13993.5009765625 125.06849670410156 16405.234375 125.07315826416016 11757.28515625 125.07701110839844 15288.94921875 125.08171844482422 8110.48291015625 125.08544158935547 11980.6044921875 125.08966827392578 11365.2177734375 125.09465026855469 6764.177734375 125.09803771972656 10199.1142578125 125.10260009765625 8071.59326171875 125.10661315917969 8343.310546875 125.11121368408203 6195.00830078125 125.11522674560547 6494.69873046875 125.11936950683594 8164.3603515625 125.1324691772461 5089.25634765625 125.13610076904297 6978.140625 125.1699447631836 6716.59033203125 139.14260864257812 3879.2529296875 143.98477172851562 3173.056640625 154.77005004882812 2922.40478515625 163.5215606689453 3646.02734375 165.85166931152344 3614.66796875 165.9324493408203 6248.390625 165.958251953125 8748.630859375 169.0132598876953 103210.0859375 177.8721923828125 3797.165283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676942 PEPMASS=339.03302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676942 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676942 SCANS=290 84.96832275390625 4416.92333984375 99.5419692993164 3714.89404296875 99.59458923339844 3814.234375 118.60179138183594 4697.90869140625 120.04534149169922 3750.843505859375 122.85892486572266 2760.655517578125 125.02381896972656 344948.53125 139.11282348632812 3919.00537109375 139.541748046875 3675.2470703125 165.9253387451172 4995.478515625 165.93125915527344 4468.6669921875 165.94557189941406 3099.81494140625 165.95596313476562 3467.793701171875 165.9730682373047 6071.93603515625 166.00245666503906 7785.11083984375 167.73046875 4052.235595703125 168.0863037109375 2984.1328125 168.37637329101562 4966.5244140625 168.59918212890625 6394.49853515625 168.62567138671875 5823.3671875 168.6470947265625 3808.57470703125 168.65219116210938 5942.80419921875 168.665283203125 7210.77734375 168.67935180664062 5710.740234375 168.68685913085938 4180.54931640625 168.6925506591797 6553.595703125 168.69851684570312 7281.83251953125 168.70640563964844 5710.9326171875 168.71237182617188 5437.91162109375 168.71852111816406 7701.78515625 168.7323760986328 5708.4609375 168.7387237548828 6731.5986328125 168.74700927734375 5227.3994140625 168.75196838378906 7285.353515625 168.7582244873047 10892.384765625 168.77113342285156 12787.640625 168.78436279296875 11027.861328125 168.79254150390625 7306.73388671875 168.798095703125 10208.8212890625 168.80535888671875 8078.646484375 168.8121337890625 8559.26171875 168.81802368164062 11669.9443359375 168.8250274658203 9571.240234375 168.83279418945312 9094.91796875 168.83782958984375 12739.0166015625 168.84474182128906 12564.177734375 168.85220336914062 10502.630859375 168.85772705078125 15907.4072265625 168.86611938476562 10141.5576171875 168.87115478515625 14871.49609375 168.87818908691406 15142.1533203125 168.88446044921875 16946.6015625 168.8920135498047 13987.056640625 168.89784240722656 19525.474609375 168.90431213378906 22283.12890625 168.91757202148438 28096.197265625 168.9306182861328 31972.751953125 168.93832397460938 22921.208984375 168.94436645507812 29596.267578125 168.950927734375 32618.54296875 168.9583282470703 30195.88671875 168.96409606933594 41413.125 168.97113037109375 42126.2109375 168.97825622558594 41319.66796875 168.98385620117188 62926.07421875 168.99119567871094 23925.119140625 169.01316833496094 8559800.0 169.03688049316406 53274.4140625 169.04507446289062 38915.59375 169.05020141601562 47308.17578125 169.05734252929688 41773.47265625 169.06394958496094 33342.6640625 169.07025146484375 37571.47265625 169.0772705078125 29282.623046875 169.0839385986328 26648.42578125 169.0901336669922 29592.078125 169.09812927246094 19816.224609375 169.10333251953125 25207.16796875 169.1110076904297 19507.12890625 169.11660766601562 22278.62890625 169.12384033203125 17441.107421875 169.1306610107422 15766.93359375 169.13673400878906 19166.26953125 169.14398193359375 13324.466796875 169.15017700195312 14832.5107421875 169.15721130371094 13098.978515625 169.163330078125 15587.509765625 169.1707763671875 10729.556640625 169.17662048339844 13323.744140625 169.1840057373047 9923.9599609375 169.1904296875 9891.89453125 169.19664001464844 12011.494140625 169.20346069335938 10601.0322265625 169.2106170654297 9056.6142578125 169.2165985107422 10950.830078125 169.223388671875 9659.4423828125 169.23179626464844 6332.52294921875 169.23651123046875 9489.951171875 169.24330139160156 8926.046875 169.25018310546875 8103.5263671875 169.2583465576172 6433.1708984375 169.26290893554688 10560.4140625 169.2710723876953 6656.0048828125 169.27618408203125 7784.033203125 169.28390502929688 6004.52490234375 169.289794921875 7941.77978515625 169.29713439941406 5837.07421875 169.3031463623047 7132.40478515625 169.31765747070312 4706.90576171875 169.3229217529297 7519.2255859375 169.33726501464844 4518.126953125 169.343017578125 6392.197265625 169.37088012695312 4311.068359375 169.376220703125 5643.9580078125 169.40269470214844 6510.9208984375 169.51602172851562 5071.904296875 169.60498046875 2813.63623046875 169.6098175048828 4777.65234375 170.01507568359375 12701.4091796875 191.52194213867188 3621.69091796875 202.02850341796875 3097.258056640625 203.84889221191406 3230.539794921875 207.66836547851562 3700.111083984375 207.754638671875 5341.8671875 207.84022521972656 3336.92919921875 212.99197387695312 3745.655029296875 223.0470733642578 3255.733154296875 307.73895263671875 3601.72412109375 332.9330139160156 3291.157470703125 338.377197265625 3545.416748046875 339.87261962890625 12376.4736328125 342.31988525390625 6741.30712890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676943 PEPMASS=361.015076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676943 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676943 SCANS=303 99.54590606689453 4099.3740234375 111.73672485351562 2830.64453125 114.07758331298828 3245.529296875 120.04126739501953 2819.447509765625 123.15863800048828 3116.90869140625 123.181884765625 3580.474853515625 124.00952911376953 4223.84375 125.02381896972656 65553.65625 139.0243377685547 3314.1904296875 139.1167755126953 2926.302490234375 143.69822692871094 3608.718994140625 148.47027587890625 3727.85498046875 156.76913452148438 3484.715087890625 165.8275146484375 8524.794921875 165.85353088378906 5273.5556640625 169.0132293701172 813835.375 170.8824462890625 4101.53076171875 175.59356689453125 3539.490478515625 191.50608825683594 3804.739501953125 191.5341796875 3769.6416015625 198.95948791503906 5665.47412109375 207.76339721679688 3800.647705078125 208.25535583496094 3657.948974609375 208.99331665039062 5544.3828125 239.25167846679688 3819.36669921875 246.89129638671875 3847.010009765625 254.0469207763672 3769.035888671875 262.0919189453125 5042.048828125 273.02325439453125 7941.94921875 280.7702941894531 2765.600830078125 307.3072204589844 5610.75732421875 317.0123291015625 24735.33203125 327.60614013671875 3849.34033203125 339.89178466796875 13110.0625 340.5758361816406 3773.5068359375 342.32177734375 7000.990234375 342.99029541015625 4325.33154296875 343.4394836425781 4212.14697265625 372.6514587402344 3019.6669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676944 PEPMASS=169.014435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676944 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676944 SCANS=155 51.71978759765625 4797.25439453125 52.10018539428711 3826.22705078125 55.311981201171875 4101.8818359375 55.32017135620117 6624.7705078125 55.32358932495117 8886.283203125 55.330238342285156 6303.2861328125 55.3336181640625 6293.330078125 55.33668899536133 9278.9873046875 55.33910369873047 6092.630859375 55.34248352050781 7181.1796875 55.347198486328125 7986.3125 55.3518180847168 7704.02685546875 55.35413360595703 9301.4775390625 55.36585235595703 5278.14013671875 55.3786735534668 4253.76953125 55.3909797668457 6075.017578125 55.42707824707031 4778.103515625 60.316463470458984 4160.24609375 61.07204055786133 3750.189208984375 69.87557220458984 3748.693115234375 71.05953216552734 5722.6201171875 71.07479858398438 7575.0439453125 71.09012603759766 4173.9072265625 71.48670196533203 4915.2421875 74.6399917602539 3996.9140625 79.01858520507812 6758.3115234375 81.03517150878906 14714.6845703125 81.22530364990234 3597.069091796875 82.04540252685547 4704.7275390625 85.15194702148438 4916.70703125 94.61734771728516 4339.8798828125 94.64411163330078 5657.32177734375 94.67996978759766 4454.70068359375 94.7045669555664 5654.951171875 97.03047180175781 14605.54296875 103.66131591796875 3571.423828125 107.01383972167969 6492.97705078125 124.80011749267578 5259.11279296875 124.80355834960938 10744.9990234375 124.81261444091797 6175.2255859375 124.8161849975586 11157.5029296875 124.83366394042969 7420.1748046875 124.83723449707031 11476.994140625 124.84258270263672 8275.27734375 124.84556579589844 14620.6201171875 124.86277770996094 13131.7451171875 124.86692810058594 11530.90625 124.8800277709961 11232.61328125 124.88369750976562 14261.3046875 124.88814544677734 17132.458984375 124.89219665527344 12046.2216796875 124.90560150146484 12458.2880859375 124.90892791748047 21552.421875 124.91357421875 17984.701171875 124.9175033569336 17237.18359375 124.92193603515625 17154.359375 124.92595672607422 22552.806640625 124.93477630615234 17550.79296875 124.9386978149414 22363.1640625 124.94290924072266 27489.888671875 124.94715118408203 22582.658203125 124.95133209228516 26822.609375 124.95588684082031 26790.193359375 124.95965576171875 37402.015625 124.96440887451172 24120.26171875 124.96822357177734 41117.16015625 124.97244262695312 37008.9375 124.97669219970703 44740.6015625 124.9810791015625 38774.25390625 124.98514556884766 46585.29296875 124.98947143554688 54660.89453125 124.99349975585938 59939.76171875 124.99801635742188 57856.6875 125.00213623046875 66933.5234375 125.0062484741211 86127.8046875 125.01065063476562 52929.0546875 125.02505493164062 11963796.0 125.03990173339844 66351.75 125.04461669921875 58654.58203125 125.0484390258789 72572.90625 125.05277252197266 67440.3671875 125.05693054199219 55876.515625 125.0613021850586 49033.48828125 125.06539154052734 48571.5703125 125.06966400146484 44424.6328125 125.07398986816406 39967.265625 125.0780029296875 37855.64453125 125.08290100097656 27884.642578125 125.08631896972656 41485.2578125 125.09105682373047 23886.908203125 125.09501647949219 30324.580078125 125.0992202758789 27039.400390625 125.10352325439453 24449.12109375 125.10785675048828 23850.234375 125.11186218261719 23096.998046875 125.11614990234375 23450.775390625 125.12052917480469 17896.65625 125.1247329711914 17921.763671875 125.12882995605469 19193.505859375 125.14196014404297 11554.5087890625 125.145751953125 17327.2421875 125.14996337890625 16241.9443359375 125.15447998046875 14568.96484375 125.15835571289062 15667.5986328125 125.1675033569336 8677.6943359375 125.17106628417969 15776.0908203125 125.18414306640625 9232.28125 125.18798828125 13961.87890625 125.22681427001953 8933.36328125 125.2302474975586 12500.1630859375 125.23944091796875 5514.5048828125 125.24298858642578 10539.4423828125 125.40902709960938 4815.60400390625 125.41233825683594 5070.07373046875 125.42561340332031 8081.240234375 143.0000457763672 5662.833984375 156.0294189453125 4396.7666015625 159.36094665527344 4313.82763671875 168.90704345703125 8329.947265625 168.91221618652344 14159.2763671875 168.9194793701172 9399.45703125 168.92579650878906 13267.685546875 168.9323272705078 14379.47265625 168.9528045654297 14401.6884765625 168.95880126953125 22177.955078125 168.96572875976562 20115.509765625 168.97251892089844 20920.689453125 168.9789581298828 25126.359375 168.985595703125 29901.783203125 168.99212646484375 20725.96875 169.01492309570312 4585668.5 169.0384063720703 25452.556640625 169.0457305908203 21043.982421875 169.05203247070312 23671.666015625 169.05845642089844 26916.255859375 169.06517028808594 19896.71875 169.07205200195312 17076.796875 169.0784912109375 17598.97265625 169.08511352539062 15887.2275390625 169.092041015625 14859.005859375 169.09817504882812 13360.0751953125 169.11126708984375 16775.1015625 173.03012084960938 6953.9580078125 174.31411743164062 4481.591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006676945 PEPMASS=339.036102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676945 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676945 SCANS=146 85.147705078125 6132.03466796875 88.1942367553711 3520.38916015625 94.60808563232422 5069.22216796875 94.64173889160156 4120.208984375 94.65864562988281 4530.67431640625 94.76210021972656 3653.46435546875 94.77249908447266 3430.841796875 102.71025085449219 3238.724853515625 116.46424865722656 3338.07666015625 119.50824737548828 3424.750732421875 124.69441223144531 3288.193603515625 125.01898193359375 5899.58740234375 130.39724731445312 3088.564697265625 132.13674926757812 4125.2919921875 132.20909118652344 5073.52490234375 132.2460174560547 3750.53125 135.6262664794922 3526.232421875 140.86758422851562 3296.11962890625 140.8748321533203 2892.779296875 143.8065948486328 3472.28662109375 144.5123748779297 3166.92822265625 146.02664184570312 3850.410400390625 146.33944702148438 3231.8232421875 147.54690551757812 3249.11767578125 148.43528747558594 3303.607177734375 149.0449981689453 3941.65380859375 151.3052215576172 3532.313720703125 151.98190307617188 3929.909912109375 153.75723266601562 3371.500244140625 154.2108612060547 4565.67138671875 155.20462036132812 3463.998291015625 155.86477661132812 3937.900634765625 157.2410125732422 3865.88623046875 158.62091064453125 3862.859375 159.81570434570312 2751.21923828125 159.82254028320312 3068.669677734375 160.2689666748047 3662.350341796875 163.16012573242188 4062.29443359375 169.0103302001953 11103.1025390625 173.03257751464844 5729.482421875 197.3643341064453 4454.1455078125 197.3836212158203 3875.798095703125 197.41793823242188 3504.580078125 197.54983520507812 5025.60888671875 197.62631225585938 3428.805908203125 198.98727416992188 4567.8486328125 199.7831268310547 5201.15869140625 206.88198852539062 3861.45361328125 218.25794982910156 3667.07177734375 225.3472442626953 3571.18994140625 249.6889190673828 3785.22021484375 253.92044067382812 3807.9931640625 261.835205078125 6241.439453125 265.94287109375 3400.220703125 283.8440856933594 13386.861328125 291.9143371582031 4541.82421875 340.5952453613281 19220.564453125 341.9910583496094 8837.2568359375 353.12860107421875 9578.6806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676946 PEPMASS=361.017975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GallicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GallicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=370.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676946 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676946 SCANS=131 85.14678192138672 6537.19921875 90.21241760253906 3337.833984375 94.58525085449219 5026.7255859375 94.59065246582031 7965.99951171875 94.67840576171875 5341.0615234375 121.68577575683594 3375.535400390625 125.02532958984375 15663.1591796875 128.13845825195312 3529.77490234375 131.83387756347656 3995.182373046875 132.1052703857422 4904.2802734375 132.14866638183594 5535.44189453125 141.6869659423828 3422.787353515625 143.00108337402344 4447.025390625 143.33277893066406 5328.12353515625 146.35491943359375 3403.9150390625 146.51744079589844 3811.59130859375 147.7156524658203 3091.172607421875 153.5270233154297 3304.52197265625 153.80357360839844 3842.232666015625 158.1974639892578 3257.579345703125 158.2322540283203 3886.136962890625 162.29856872558594 4418.41796875 162.5350341796875 3350.17431640625 163.88735961914062 3612.62158203125 165.0035858154297 4222.306640625 167.22337341308594 3423.42822265625 167.97772216796875 4570.6953125 169.0149383544922 169609.0 173.03009033203125 5673.8837890625 196.1436004638672 3300.49462890625 197.40040588378906 6942.27197265625 197.49822998046875 5480.43310546875 199.7830352783203 3936.178466796875 206.8871307373047 5412.7216796875 213.62026977539062 4886.1953125 229.4596405029297 3417.854248046875 273.0294189453125 6816.43212890625 283.8451843261719 15323.837890625 317.0158996582031 42812.70703125 340.58831787109375 18326.958984375 342.001708984375 10028.525390625 342.9989929199219 5598.095703125 353.12249755859375 10407.25 END IONS BEGIN IONS TITLE=CCMSLIB00006676947 PEPMASS=213.100006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GH1-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GH1 - glyoxal hydroimidazolone 1 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(=O)NC(=N1)NCCCC(C(=O)O)N INCHI=InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13)/t5-/m0/s1 INCHIAUX=HNPMYKAKAHPOGD-YFKPBYRVSA-N PUBMED=101942492.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676947 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676947 SCANS=325 56.60831069946289 1465.907470703125 57.275474548339844 1567.5814208984375 57.27861404418945 2017.5367431640625 57.333927154541016 1791.3426513671875 57.405799865722656 2015.04638671875 57.551841735839844 1677.1597900390625 58.21994400024414 1547.5849609375 58.237754821777344 2307.603515625 58.23948287963867 1877.93505859375 58.49798583984375 1754.1844482421875 58.54974365234375 1640.6517333984375 58.57625961303711 1885.5535888671875 59.322654724121094 1646.377685546875 59.70150375366211 1848.3348388671875 60.354766845703125 2337.92529296875 60.459659576416016 2114.69287109375 60.540645599365234 1411.257080078125 60.92277908325195 1760.157470703125 61.88054656982422 1738.0794677734375 62.203453063964844 1646.9185791015625 62.59278106689453 1687.8173828125 63.348018646240234 1820.902587890625 64.2740707397461 1620.8956298828125 64.325439453125 2594.913818359375 64.33058166503906 2543.95849609375 64.34815979003906 2105.781982421875 64.34874725341797 1826.724365234375 64.36056518554688 1978.1563720703125 64.39109802246094 1974.517578125 65.11554718017578 2092.167724609375 65.73950958251953 2617.537353515625 66.0744400024414 3667.22998046875 66.70112609863281 1989.427001953125 67.45762634277344 2078.686279296875 68.5727767944336 1632.179443359375 68.61263275146484 2132.776611328125 68.62808227539062 2667.73974609375 68.62918853759766 4794.20556640625 68.63077545166016 4275.57080078125 68.63154602050781 4091.335205078125 68.63230895996094 3297.15869140625 68.63385772705078 4680.970703125 68.63514709472656 3535.57373046875 68.63843536376953 4408.619140625 68.63910675048828 1975.7066650390625 68.64098358154297 4584.65625 68.64224243164062 7054.9755859375 68.64567565917969 12568.060546875 68.64707946777344 10417.666015625 68.64805603027344 10354.3125 68.64888000488281 9392.6015625 68.65021514892578 9543.693359375 68.65158081054688 7649.154296875 68.65250396728516 4084.720458984375 68.65281677246094 4347.234375 68.65433502197266 6451.47900390625 68.6556625366211 4433.0986328125 68.6575698852539 6520.96533203125 68.65873718261719 11110.1689453125 68.66092681884766 3009.928466796875 68.66226959228516 16385.701171875 68.66349029541016 9716.34375 68.6645278930664 9000.3505859375 68.66545867919922 13739.744140625 68.6666030883789 7969.8720703125 68.66796875 10834.2236328125 68.66940307617188 7210.6884765625 68.67088317871094 4450.4990234375 68.67231750488281 3721.904296875 68.6731948852539 3860.4208984375 68.67439270019531 4341.462890625 68.6767578125 6773.85205078125 68.67884826660156 2904.21044921875 68.68002319335938 8039.693359375 68.681884765625 6602.72509765625 68.68318939208984 4185.158203125 68.68733215332031 3321.892822265625 68.69072723388672 2797.962890625 68.692626953125 6021.3154296875 68.69409942626953 4092.906982421875 68.69549560546875 4639.69921875 68.69718170166016 3333.5283203125 68.69862365722656 6902.93603515625 68.70098114013672 5333.90234375 68.70217895507812 4964.1083984375 68.70636749267578 3614.7197265625 68.707275390625 4491.9853515625 68.70819091796875 2674.545166015625 68.70904541015625 4551.392578125 68.71094512939453 2241.299560546875 68.71195220947266 4437.66796875 68.71302032470703 7521.80419921875 68.71393585205078 5570.48974609375 68.71508026123047 9446.9375 68.71610260009766 2672.609375 68.71751403808594 4580.56298828125 68.71871948242188 4959.19091796875 68.7199935913086 1868.484619140625 68.72074127197266 2724.85302734375 68.72157287597656 1708.697021484375 68.7220458984375 1837.706787109375 68.72296142578125 3297.927978515625 68.7238998413086 4831.3291015625 68.72553253173828 3381.09423828125 68.72657012939453 2806.974609375 68.72749328613281 3190.822021484375 68.72948455810547 6184.20703125 68.73058319091797 3713.0712890625 68.73167419433594 7935.00146484375 68.7340316772461 4541.31787109375 68.73521423339844 3438.1943359375 68.739501953125 3096.916015625 68.74046325683594 2524.260498046875 68.74198913574219 2517.5595703125 68.74300384521484 3176.81005859375 68.7440185546875 3134.6884765625 68.74502563476562 1896.2332763671875 68.74603271484375 5760.609375 68.74703216552734 3002.568359375 68.7481460571289 6256.18408203125 68.75049591064453 3189.393310546875 68.75188446044922 2516.4306640625 68.75608825683594 1993.21435546875 68.7569351196289 2255.171630859375 68.76044464111328 3174.08740234375 68.76262664794922 4391.466796875 68.763671875 2683.162109375 68.76473999023438 3438.29443359375 68.76677703857422 1862.48681640625 68.77342987060547 2195.990966796875 68.77519226074219 2177.32421875 68.7790756225586 1977.7213134765625 68.78018951416016 3247.416259765625 68.78132629394531 2752.751708984375 68.79586029052734 2609.06591796875 68.80023956298828 2040.829833984375 69.488525390625 2061.457275390625 70.48136901855469 1897.795654296875 70.61064910888672 1976.135009765625 70.96611785888672 5996.18994140625 71.85382843017578 1784.0555419921875 72.1042251586914 1973.137939453125 72.64366149902344 2070.21923828125 74.92858123779297 2353.455810546875 76.12228393554688 1797.789794921875 78.63803100585938 2243.318115234375 79.0130386352539 1721.9884033203125 79.03289794921875 1988.963623046875 79.62408447265625 1845.6177978515625 80.26272583007812 1813.3260498046875 80.28585052490234 1816.208251953125 82.83797454833984 1781.18212890625 85.18297576904297 1922.4517822265625 85.30866241455078 2586.427978515625 85.3106689453125 2093.242919921875 85.31440734863281 2617.905517578125 85.31887817382812 7262.92626953125 85.32072448730469 5393.3916015625 85.32185363769531 6589.45751953125 85.32466125488281 2433.255615234375 85.32936096191406 2556.704345703125 85.33037567138672 1916.7757568359375 85.3315658569336 2310.035888671875 85.3326644897461 1973.7569580078125 85.64025115966797 1824.8565673828125 88.56692504882812 1946.44580078125 88.6660385131836 4865.08447265625 88.69635009765625 1562.119140625 90.1898422241211 2003.8201904296875 91.36654663085938 2123.10595703125 91.3797378540039 4045.887451171875 91.38514709472656 5573.8486328125 91.38726806640625 6841.046875 91.38888549804688 8446.455078125 91.39017486572266 3222.437255859375 91.39197540283203 7188.46435546875 91.39390563964844 2868.746826171875 91.39524841308594 4618.77685546875 91.39830017089844 4800.599609375 91.40034484863281 2941.3544921875 91.40509033203125 9426.8662109375 91.40751647949219 4972.31201171875 91.41063690185547 9750.9365234375 91.41249084472656 9492.5888671875 91.41421508789062 6814.9951171875 91.41545867919922 10723.1728515625 91.41709899902344 7161.90966796875 91.41930389404297 7993.119140625 91.42285919189453 3780.408935546875 91.4249267578125 2897.728271484375 91.42731475830078 3827.093017578125 91.42942810058594 4118.7099609375 91.43269348144531 3574.3408203125 91.43437194824219 3070.509765625 91.4378890991211 3113.246826171875 91.43953704833984 3215.646728515625 91.44258117675781 2330.61279296875 91.45582580566406 3041.12060546875 91.45677947998047 2886.475830078125 91.4594955444336 2554.634521484375 91.46151733398438 4210.048828125 91.46329498291016 3778.4931640625 91.46632385253906 6919.12890625 91.46794128417969 2809.41796875 91.47005462646484 4386.26904296875 91.47374725341797 2355.80908203125 91.47455596923828 2201.16845703125 91.47642517089844 2419.110595703125 91.47823333740234 3417.18212890625 91.4800033569336 2209.2353515625 91.48120880126953 2244.77783203125 91.48230743408203 2668.33935546875 91.48375701904297 2319.788818359375 91.48516082763672 2232.752197265625 91.4869613647461 5900.46435546875 91.48877716064453 5383.75439453125 91.49061584472656 3714.963134765625 91.4916763305664 5832.94580078125 91.49317932128906 2635.79541015625 91.49546813964844 3088.93115234375 91.49703979492188 1590.649658203125 91.49872589111328 2205.06298828125 91.50357818603516 3053.242919921875 91.50777435302734 2784.84130859375 91.51070404052734 2318.799560546875 91.51213073730469 4548.0029296875 91.51422882080078 2394.9560546875 91.51567840576172 2872.6337890625 91.51693725585938 3478.45458984375 91.51869201660156 2518.857421875 91.520751953125 3150.3427734375 91.52439880371094 2373.410400390625 91.53067779541016 2813.490478515625 91.53311920166016 2437.751953125 91.53423309326172 1566.568115234375 91.53780364990234 1649.0086669921875 91.5399398803711 2162.694091796875 91.54095458984375 2755.166015625 91.54248809814453 2823.771728515625 91.56502532958984 2518.842529296875 91.56807708740234 2416.733154296875 91.59011840820312 2256.02783203125 92.69667053222656 1785.2645263671875 99.83921813964844 2198.5498046875 102.36043548583984 2120.6767578125 103.34458923339844 2018.6817626953125 103.74136352539062 1921.1510009765625 106.3135757446289 1712.269287109375 107.59602355957031 1951.4654541015625 109.21733093261719 1964.0155029296875 109.97064971923828 1927.195556640625 110.17185974121094 1951.6279296875 113.77658081054688 2033.886474609375 117.94038391113281 2120.564697265625 120.9156494140625 1879.155029296875 121.75082397460938 2012.890380859375 121.95926666259766 1924.8463134765625 123.51493072509766 1762.3193359375 123.53299713134766 1947.704833984375 123.63819122314453 1986.28955078125 127.61437225341797 2978.45263671875 127.62332153320312 2914.463134765625 127.6275863647461 2469.409423828125 127.62994384765625 2620.685791015625 127.63481903076172 3621.582763671875 127.6404800415039 3073.296142578125 127.6422348022461 3509.656005859375 127.65033721923828 2165.80615234375 127.65384674072266 4714.8994140625 127.6563491821289 4764.75146484375 127.66033172607422 2870.864013671875 127.66557312011719 8046.59814453125 127.66899871826172 6978.89013671875 127.67228698730469 5964.81591796875 127.67373657226562 9361.7861328125 127.6759262084961 6616.95263671875 127.6843032836914 2682.394287109375 127.69287109375 3275.08056640625 127.69556427001953 4647.248046875 127.69874572753906 3410.7861328125 127.70446014404297 2299.81005859375 127.71058654785156 3375.074951171875 127.71566772460938 4294.26123046875 127.72637939453125 2362.140869140625 127.72933959960938 3232.654052734375 127.73796844482422 2652.63330078125 127.74948120117188 5807.21435546875 127.7529525756836 5175.91552734375 127.75752258300781 5992.17724609375 127.76873779296875 2597.045166015625 127.77193450927734 2153.463623046875 127.77493286132812 2261.023193359375 127.783935546875 2302.540771484375 127.7864761352539 2418.43505859375 127.79119110107422 3713.58837890625 127.79505157470703 3439.128662109375 127.79920196533203 3587.14404296875 127.83308410644531 2478.826904296875 129.96249389648438 1849.7354736328125 131.08273315429688 2047.38427734375 131.45433044433594 2506.5107421875 134.82275390625 1768.2781982421875 135.2047576904297 1925.5262451171875 135.37814331054688 2112.025634765625 136.08078002929688 2234.295166015625 136.5006866455078 1883.580078125 136.6819610595703 2020.1075439453125 137.0072021484375 2016.5272216796875 137.6485137939453 1873.8009033203125 139.0879669189453 2217.18505859375 142.54803466796875 1768.2476806640625 143.67539978027344 2648.229736328125 144.12881469726562 1893.0760498046875 148.8959503173828 2025.029541015625 149.4132537841797 2253.286376953125 151.7939453125 1884.099365234375 152.37086486816406 2037.564208984375 153.58193969726562 2032.1456298828125 154.93556213378906 2545.218017578125 155.2779083251953 2136.61865234375 157.09425354003906 1868.592041015625 157.68002319335938 2005.5599365234375 160.2060546875 2502.1865234375 168.0558319091797 2042.59033203125 168.2972412109375 2394.891357421875 168.30003356933594 2000.721923828125 168.30458068847656 2270.65234375 169.1093292236328 4407.86669921875 173.8467559814453 2762.853271484375 182.10353088378906 1877.1685791015625 190.6255645751953 2526.428466796875 190.6334991455078 2487.199462890625 190.64447021484375 1867.204833984375 190.64901733398438 1878.95166015625 190.65216064453125 2356.481689453125 190.6576385498047 3129.21044921875 190.66204833984375 3820.0380859375 190.6674346923828 4084.768310546875 190.67178344726562 3575.368408203125 190.68167114257812 3828.317626953125 190.69491577148438 7347.16357421875 190.70167541503906 10819.1220703125 190.7072296142578 4200.0126953125 190.71005249023438 10118.916015625 190.71372985839844 2044.98046875 190.72076416015625 4019.32373046875 190.7280731201172 3692.95263671875 190.73373413085938 3747.14990234375 190.745361328125 4948.0703125 190.75022888183594 5347.3798828125 190.76661682128906 2678.9404296875 190.7711944580078 2673.593017578125 190.77838134765625 7516.1171875 190.78662109375 5232.8134765625 190.8060760498047 2148.5048828125 190.8132781982422 2716.341796875 190.816162109375 2688.385986328125 190.83438110351562 3398.296630859375 190.84812927246094 6328.7216796875 190.854736328125 7432.12548828125 190.8629913330078 8703.095703125 190.86741638183594 2609.564208984375 190.87379455566406 3209.77880859375 190.88914489746094 3450.610107421875 190.8935546875 2713.7841796875 190.89674377441406 2344.88671875 190.91075134277344 3176.594482421875 190.9241943359375 3702.395751953125 190.93130493164062 5602.9658203125 190.9395751953125 4245.80517578125 190.95001220703125 2663.632080078125 190.96722412109375 2735.074951171875 190.9870147705078 2756.965087890625 191.0012969970703 2436.915771484375 191.00845336914062 3396.57763671875 191.04161071777344 2141.561279296875 191.04624938964844 2034.5357666015625 191.0845184326172 2766.061767578125 191.16162109375 2320.032958984375 192.6273193359375 4056.59521484375 193.0626678466797 2138.436767578125 195.08859252929688 177840.078125 197.76596069335938 1958.6031494140625 199.49839782714844 8080.341796875 199.54905700683594 2751.317138671875 200.35574340820312 9037.52734375 200.68783569335938 2318.739501953125 207.77442932128906 2579.286376953125 207.78189086914062 2858.274658203125 212.2886962890625 1915.0875244140625 213.09906005859375 121385.4140625 213.149169921875 3327.990966796875 213.18572998046875 11911.3515625 214.62442016601562 2845.517578125 224.84674072265625 1938.8753662109375 229.55908203125 2332.011474609375 229.58834838867188 1953.0770263671875 229.6068878173828 2276.90234375 229.66114807128906 2157.31787109375 236.55308532714844 1872.9503173828125 239.9440460205078 2131.2265625 242.9878387451172 1815.44580078125 244.7609405517578 2426.5537109375 250.41981506347656 2124.19580078125 255.86593627929688 1975.7330322265625 257.2963562011719 2384.026611328125 261.1566467285156 1743.111572265625 262.0768127441406 2061.688232421875 262.95068359375 2443.730712890625 262.96405029296875 3637.101318359375 262.9752197265625 2913.27734375 265.4605407714844 1734.69873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676948 PEPMASS=213.100006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GH2-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GH2 - glyoxal hydroimidazolone 2 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(=O)NC(=N1)NCCCC(C(=O)O)N INCHI=InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13)/t5-/m0/s1 INCHIAUX=HNPMYKAKAHPOGD-YFKPBYRVSA-N PUBMED=101942492.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676948 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676948 SCANS=55 55.13645935058594 1877.48388671875 56.708683013916016 1653.84814453125 57.412288665771484 1938.677490234375 58.22758483886719 2373.510986328125 58.230098724365234 1724.9373779296875 58.23232650756836 2385.15087890625 58.326087951660156 1601.8238525390625 58.875526428222656 1662.197021484375 59.00452423095703 1517.8209228515625 60.40584945678711 1747.2733154296875 61.141109466552734 1946.41748046875 63.868019104003906 2359.604736328125 64.28104400634766 1866.1463623046875 64.28717041015625 1865.5059814453125 64.3095474243164 2275.970703125 64.3516616821289 2350.1083984375 64.35762786865234 2294.112060546875 64.36662292480469 2734.990478515625 64.3963394165039 1977.6263427734375 64.8102798461914 1901.3192138671875 65.53670501708984 1738.5712890625 65.91485595703125 1863.1689453125 66.03314208984375 1974.447265625 66.22608184814453 1847.10107421875 67.08949279785156 2018.3338623046875 67.84442138671875 1944.7125244140625 68.58219146728516 1722.375244140625 68.59891510009766 1678.2667236328125 68.61034393310547 3879.218505859375 68.61140441894531 3141.672119140625 68.61222076416016 3726.899658203125 68.61375427246094 2747.14990234375 68.615478515625 4310.19775390625 68.61603546142578 4730.09912109375 68.61743927001953 2577.1103515625 68.61856842041016 4456.32568359375 68.62273406982422 5205.7890625 68.623779296875 2391.82861328125 68.62521362304688 3661.632080078125 68.62584686279297 4422.86181640625 68.62677001953125 6609.00146484375 68.62796783447266 6325.060546875 68.62886047363281 9247.67578125 68.63053894042969 9083.8759765625 68.63185119628906 8243.4716796875 68.63394165039062 7940.125 68.63521575927734 8104.72265625 68.63658905029297 4831.56396484375 68.63739776611328 3725.879638671875 68.63919830322266 7978.349609375 68.64049530029297 4806.51171875 68.64236450195312 12501.2158203125 68.64318084716797 4987.23046875 68.64388275146484 3013.648193359375 68.64469146728516 7229.8662109375 68.64543914794922 9481.9208984375 68.64570617675781 9930.2666015625 68.64705657958984 10821.216796875 68.64825439453125 13406.177734375 68.64959716796875 7009.01953125 68.6502685546875 5405.3515625 68.6512222290039 4027.78369140625 68.65208435058594 9849.7451171875 68.65345764160156 4666.8701171875 68.65385437011719 3547.4189453125 68.65579223632812 6654.9638671875 68.65753173828125 8302.0361328125 68.65843200683594 10460.638671875 68.6599349975586 8498.0283203125 68.66165924072266 7732.7666015625 68.66336822509766 6493.54443359375 68.6650619506836 6709.34619140625 68.66651916503906 6907.234375 68.6683120727539 5696.33740234375 68.6694107055664 4561.72412109375 68.6703109741211 2770.35107421875 68.67123413085938 1918.087646484375 68.67196655273438 2106.1806640625 68.67256927490234 1838.4537353515625 68.67364501953125 3566.9326171875 68.67539978027344 6775.7373046875 68.6766357421875 2634.716064453125 68.67884826660156 4042.31396484375 68.68124389648438 7476.24462890625 68.68234252929688 4993.16796875 68.68311309814453 2797.46337890625 68.68513488769531 3417.7763671875 68.68656921386719 2690.800537109375 68.68780517578125 1977.7763671875 68.69049835205078 6095.7265625 68.69290161132812 5395.9169921875 68.69540405273438 4928.6572265625 68.69629669189453 3993.677734375 68.69728088378906 6464.158203125 68.69920349121094 5046.72509765625 68.70051574707031 2794.546142578125 68.701416015625 4963.033203125 68.70243072509766 3580.568603515625 68.7070541381836 7347.73828125 68.70809936523438 3946.46240234375 68.7093505859375 7020.74267578125 68.71111297607422 3491.994140625 68.71197509765625 3034.3212890625 68.7127914428711 3951.40869140625 68.71376037597656 4823.2587890625 68.71582794189453 6339.162109375 68.7168960571289 2131.232421875 68.71788024902344 5195.6689453125 68.72362518310547 5559.23291015625 68.72444152832031 4291.7998046875 68.72590637207031 6163.29443359375 68.72859954833984 3474.850341796875 68.72929382324219 3517.7880859375 68.7303466796875 3916.528564453125 68.7322998046875 3778.0927734375 68.73340606689453 1743.2828369140625 68.73439025878906 3361.5927734375 68.73544311523438 2821.07373046875 68.74015808105469 3283.0185546875 68.74239349365234 5212.880859375 68.74496459960938 2003.498291015625 68.7458267211914 2220.10302734375 68.74886322021484 3524.313232421875 68.75653076171875 3140.77880859375 68.75896453857422 2577.6875 68.76533508300781 2803.130859375 68.77307891845703 2587.212890625 68.77637481689453 2329.261962890625 68.7821044921875 2036.3499755859375 68.78966522216797 2487.619384765625 68.97052764892578 1745.4422607421875 69.01273345947266 1795.6943359375 69.19993591308594 2146.1455078125 70.04634094238281 1870.6434326171875 70.07120513916016 1955.4049072265625 70.76119232177734 1877.1376953125 70.81573486328125 1747.344970703125 70.94664764404297 1677.21826171875 70.94761657714844 2027.71728515625 70.95437622070312 1763.4691162109375 70.96611022949219 7298.81298828125 70.96864318847656 1820.62744140625 71.40248107910156 2117.33642578125 71.4273452758789 1705.292236328125 73.17460632324219 1842.4444580078125 73.2266616821289 1802.6151123046875 74.13685607910156 1766.0792236328125 76.7493896484375 2466.5849609375 77.83230590820312 1839.397705078125 79.1488265991211 1943.1693115234375 80.02117919921875 1783.5465087890625 81.11609649658203 1971.762451171875 82.36937713623047 2163.865234375 82.55239868164062 1841.4263916015625 82.66055297851562 2414.311767578125 82.6618423461914 2190.72265625 82.75725555419922 2042.55859375 85.31482696533203 2440.36767578125 85.31647491455078 2123.548583984375 85.32474517822266 2333.61181640625 85.32682800292969 4540.3486328125 85.32901000976562 9848.2578125 85.33056640625 6947.02001953125 85.33190155029297 5743.0185546875 85.3334732055664 4321.833984375 85.33475494384766 4068.85205078125 85.34300231933594 3627.465087890625 85.34548950195312 2155.107666015625 85.35629272460938 2270.26904296875 85.38443756103516 1817.4320068359375 86.59088134765625 2379.853759765625 88.66447448730469 5892.4873046875 89.04883575439453 2469.4111328125 89.44088745117188 2162.672119140625 89.47897338867188 2416.32666015625 89.89468383789062 1999.6026611328125 91.34458923339844 2115.233154296875 91.34942626953125 2670.8779296875 91.35759735107422 3705.988037109375 91.3608169555664 2876.923583984375 91.36129760742188 2648.65380859375 91.36272430419922 2696.11865234375 91.36457061767578 5897.2578125 91.36676025390625 6234.53369140625 91.36797332763672 3055.562744140625 91.36978912353516 5597.40087890625 91.37168884277344 6211.54345703125 91.37355041503906 3960.807373046875 91.37479400634766 3095.40869140625 91.37596130371094 4148.3740234375 91.37831115722656 2390.302490234375 91.3799819946289 6301.158203125 91.38276672363281 8161.29931640625 91.38496398925781 4614.451171875 91.3868408203125 3066.531005859375 91.38813018798828 5826.1044921875 91.39029693603516 14175.3779296875 91.39189910888672 6399.61474609375 91.39395141601562 4089.232421875 91.39517211914062 3782.421875 91.39584350585938 4971.498046875 91.3979721069336 4990.416015625 91.40069580078125 3352.645263671875 91.40335083007812 5167.8623046875 91.40531921386719 8780.4775390625 91.40747833251953 6856.5859375 91.40978240966797 2312.40673828125 91.41048431396484 2563.09375 91.41301727294922 5968.23583984375 91.41494750976562 6981.7255859375 91.41763305664062 5620.70556640625 91.42012023925781 2607.865234375 91.42362213134766 2128.651123046875 91.42498016357422 3186.735595703125 91.43355560302734 2503.08984375 91.43563842773438 3179.45703125 91.43872833251953 2898.42138671875 91.44099426269531 5579.44873046875 91.44640350341797 4210.8427734375 91.44879913330078 4194.85498046875 91.45625305175781 2715.145263671875 91.45866394042969 5462.2421875 91.46105194091797 3875.40869140625 91.46392059326172 3919.6591796875 91.4654312133789 2802.440673828125 91.46670532226562 4779.55615234375 91.46847534179688 2074.12548828125 91.47114562988281 3544.302490234375 91.47210693359375 3307.796142578125 91.47406768798828 3102.9208984375 91.47921752929688 2681.96337890625 91.48126983642578 4341.5986328125 91.48387145996094 3899.724609375 91.48666381835938 3075.373046875 91.48928833007812 4109.7431640625 91.49217224121094 4042.119384765625 91.49372100830078 2957.66650390625 91.4958724975586 3188.927978515625 91.49742889404297 2401.83935546875 91.49940490722656 2212.052490234375 91.50716400146484 3211.447265625 91.50897216796875 3717.728759765625 91.51176452636719 2348.403564453125 91.51471710205078 2069.88134765625 91.51920318603516 3106.378662109375 91.52125549316406 2379.83984375 91.53266906738281 2691.019775390625 91.53458404541016 2938.465087890625 91.5596923828125 1890.6923828125 91.59708404541016 1782.6153564453125 92.93229675292969 1800.30712890625 93.01609802246094 2041.1031494140625 94.3420639038086 1676.404541015625 94.65338897705078 2282.248291015625 95.28235626220703 2181.80712890625 96.17253875732422 1829.9346923828125 97.01728820800781 1626.281494140625 97.92189025878906 2534.479736328125 100.14469146728516 1882.1732177734375 102.73246765136719 2286.780029296875 105.1829833984375 2134.573486328125 112.18807983398438 2156.58251953125 116.864990234375 2401.7958984375 117.63655853271484 1962.288330078125 119.66254425048828 2248.14208984375 120.48399353027344 2248.29052734375 123.13524627685547 1762.39453125 123.53727722167969 1777.4580078125 125.99262237548828 1960.5450439453125 127.59819793701172 3439.572021484375 127.60289001464844 1978.951416015625 127.60612487792969 2703.955322265625 127.61002349853516 3314.470458984375 127.61416625976562 4354.2841796875 127.61634826660156 4411.31396484375 127.6243667602539 2957.8310546875 127.62751007080078 3053.563720703125 127.63109588623047 4550.5009765625 127.63435363769531 2798.326904296875 127.63655853271484 7796.10400390625 127.64065551757812 7195.95703125 127.6475601196289 3823.2158203125 127.6495590209961 3402.917724609375 127.65422821044922 3183.031494140625 127.65718078613281 6823.25830078125 127.66202545166016 4619.85595703125 127.6668472290039 2792.439453125 127.67090606689453 3510.902099609375 127.673583984375 5599.50341796875 127.6781005859375 2774.44287109375 127.6943359375 3074.600341796875 127.6966781616211 2321.234619140625 127.69981384277344 2414.032958984375 127.70332336425781 2355.404052734375 127.71214294433594 4622.1923828125 127.7183609008789 3200.162841796875 127.72173309326172 1839.411865234375 127.72437286376953 4737.56982421875 127.73310852050781 4257.25634765625 127.7369155883789 2325.797607421875 127.74105072021484 4735.99169921875 127.74522399902344 4553.7783203125 127.75098419189453 2864.78857421875 127.7536392211914 4110.58056640625 127.7662353515625 4141.1650390625 127.77519989013672 3336.404541015625 127.77914428710938 3005.946044921875 127.78277587890625 1981.3148193359375 127.7888412475586 2840.346435546875 127.79544830322266 2419.465576171875 127.79679107666016 1630.01171875 127.82502746582031 2548.31884765625 131.07127380371094 1860.024169921875 131.46023559570312 3480.730224609375 136.8018035888672 1985.2352294921875 137.51210021972656 2287.8720703125 139.08450317382812 2114.72412109375 140.325927734375 1895.075927734375 146.9931640625 1946.607421875 147.02293395996094 1706.098388671875 149.65708923339844 2078.2451171875 152.56520080566406 2063.8330078125 154.49703979492188 2401.5322265625 155.4093780517578 1943.8006591796875 156.85601806640625 2184.795166015625 157.06480407714844 2534.892333984375 168.27517700195312 2476.83203125 168.28939819335938 5259.7705078125 173.85401916503906 3367.781005859375 181.6942901611328 1884.571044921875 182.10125732421875 1997.498291015625 183.19729614257812 1866.6126708984375 184.2001953125 2231.809814453125 190.57797241210938 1928.366455078125 190.60997009277344 4556.736328125 190.61373901367188 4420.8388671875 190.61949157714844 2808.124267578125 190.62232971191406 2671.6220703125 190.62693786621094 1900.276611328125 190.63336181640625 6527.59228515625 190.64060974121094 2797.111572265625 190.64598083496094 5089.70654296875 190.65357971191406 6785.19091796875 190.65774536132812 7619.71484375 190.66741943359375 5183.45458984375 190.67306518554688 3177.83984375 190.6819305419922 5234.6298828125 190.68789672851562 7270.58642578125 190.69866943359375 5831.13818359375 190.7060089111328 3301.7685546875 190.70997619628906 4543.6513671875 190.71340942382812 4255.67626953125 190.72048950195312 4545.77685546875 190.72950744628906 4569.54833984375 190.7342071533203 4466.87548828125 190.75802612304688 5112.56005859375 190.7667999267578 3928.771240234375 190.7725067138672 3872.1669921875 190.78045654296875 4234.02880859375 190.7834930419922 2580.58056640625 190.7886962890625 3150.456787109375 190.799072265625 4685.98974609375 190.80654907226562 6345.19970703125 190.81004333496094 3941.185546875 190.81973266601562 3421.990234375 190.8345489501953 7059.42333984375 190.84226989746094 3844.04443359375 190.8467559814453 4436.48583984375 190.8533935546875 4355.62841796875 190.85943603515625 2826.278564453125 190.8647003173828 2962.4560546875 190.8831787109375 3317.012939453125 190.88612365722656 3021.413330078125 190.89669799804688 3298.17822265625 190.91143798828125 5781.14990234375 190.91683959960938 2506.921630859375 190.92312622070312 2509.68115234375 190.92788696289062 2526.87939453125 190.93609619140625 2080.03369140625 190.9877471923828 3171.5302734375 191.08973693847656 2294.913330078125 192.6089630126953 1967.587158203125 192.6208038330078 2188.119873046875 192.63697814941406 3969.927978515625 192.6417236328125 2541.095458984375 199.49505615234375 7487.341796875 200.36004638671875 9090.2177734375 203.2888946533203 1729.8009033203125 207.76437377929688 4568.84814453125 207.7682342529297 3109.1494140625 210.99513244628906 1699.0443115234375 213.09906005859375 240974.75 213.18597412109375 4204.6708984375 229.27967834472656 2434.47705078125 229.34408569335938 1986.213623046875 229.40455627441406 2810.116943359375 229.4332733154297 2441.670654296875 229.5980682373047 2302.029052734375 238.49916076660156 1861.3173828125 240.7190399169922 2354.227294921875 241.96302795410156 2177.231689453125 246.7605438232422 1868.398193359375 247.72006225585938 2589.9306640625 251.91180419921875 2067.9189453125 255.77687072753906 2080.385498046875 262.8299560546875 2214.425048828125 262.95147705078125 6138.14306640625 262.9573669433594 2696.228759765625 267.5169372558594 1744.3787841796875 271.55908203125 1676.2874755859375 271.6158752441406 5252.7744140625 271.6317443847656 3720.906982421875 271.65155029296875 5278.24853515625 271.65948486328125 2695.4208984375 271.669677734375 3127.9560546875 273.61187744140625 4541.06298828125 279.35186767578125 3196.451416015625 280.109130859375 2009.961181640625 281.42498779296875 2058.501220703125 282.4055480957031 1935.592529296875 282.4693298339844 3038.94140625 282.712890625 1929.7001953125 283.4756164550781 2258.408935546875 283.7657470703125 2673.73583984375 283.84185791015625 2223.995849609375 283.8643798828125 21894.2890625 283.9612731933594 2584.7685546875 294.852783203125 1880.6483154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676949 PEPMASS=213.100006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GH3-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GH3 - glyoxal hydroimidazolone 3 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(=O)NC(=N1)NCCCC(C(=O)O)N INCHI=InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13)/t5-/m0/s1 INCHIAUX=HNPMYKAKAHPOGD-YFKPBYRVSA-N PUBMED=101942492.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676949 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676949 SCANS=60 56.6021614074707 1594.5614013671875 56.754390716552734 1667.309814453125 56.79948806762695 1761.8853759765625 57.109375 1720.9677734375 58.12315368652344 1902.7078857421875 58.2296028137207 1832.8460693359375 58.234317779541016 2149.718994140625 58.460472106933594 1817.015869140625 58.79467010498047 1760.34716796875 60.16518020629883 2201.051025390625 60.22943115234375 1677.623046875 60.349403381347656 1729.61962890625 60.372920989990234 1663.3758544921875 60.718021392822266 1904.687744140625 60.89761734008789 1747.634765625 64.06237030029297 1958.124755859375 64.08039093017578 2187.963134765625 64.09223175048828 1885.8006591796875 64.09413146972656 2181.701416015625 64.09806060791016 1823.271728515625 64.10914611816406 2353.24951171875 64.1133041381836 1801.209716796875 64.14604187011719 1849.6422119140625 65.90055084228516 1873.9610595703125 66.0743179321289 3333.90673828125 67.92107391357422 2040.289306640625 68.44422912597656 3725.58447265625 68.44606018066406 2549.711181640625 68.44695281982422 4334.62109375 68.44889831542969 2295.06396484375 68.45162200927734 2690.96630859375 68.45231628417969 3681.4345703125 68.45366668701172 3583.052001953125 68.45630645751953 5928.45556640625 68.45802307128906 7024.822265625 68.46065521240234 10819.9873046875 68.46238708496094 7072.26708984375 68.46343231201172 10214.9873046875 68.46436309814453 4801.759765625 68.4653549194336 9161.44921875 68.46629333496094 4207.06005859375 68.46794891357422 8588.0048828125 68.46875762939453 6157.33984375 68.4701156616211 6262.1748046875 68.4711685180664 3328.674560546875 68.47286224365234 8580.3369140625 68.4745864868164 12083.6513671875 68.47640991210938 6302.9951171875 68.47708129882812 13592.1708984375 68.47852325439453 8759.662109375 68.47988891601562 11903.8896484375 68.4817123413086 12172.822265625 68.48280334472656 4458.42578125 68.48419189453125 9011.6201171875 68.48573303222656 5092.5009765625 68.48667907714844 5792.28466796875 68.48753356933594 9018.599609375 68.4888916015625 8641.232421875 68.49027252197266 5300.96435546875 68.49114227294922 6545.6044921875 68.4942855834961 5640.52685546875 68.49629974365234 9388.099609375 68.50074768066406 2563.18115234375 68.50151062011719 3437.72705078125 68.50231170654297 2589.86767578125 68.50276947021484 2311.545654296875 68.5040054321289 7487.15869140625 68.50479125976562 7468.8671875 68.50576782226562 7152.04296875 68.50703430175781 5324.078125 68.50817108154297 4217.2724609375 68.50885772705078 2285.12548828125 68.51001739501953 5867.50927734375 68.5125503540039 7550.17333984375 68.51378631591797 2764.833740234375 68.5155029296875 4956.681640625 68.51665496826172 4857.9453125 68.51753997802734 5078.4482421875 68.51821899414062 4958.50634765625 68.51864624023438 4936.865234375 68.52030181884766 4915.84228515625 68.52108764648438 4007.26171875 68.52176666259766 4402.880859375 68.52299499511719 2959.499755859375 68.52404022216797 3620.058837890625 68.52650451660156 8488.2568359375 68.5290756225586 10039.3662109375 68.53030395507812 4971.7783203125 68.53108215332031 5128.91796875 68.53347778320312 5340.30078125 68.53520965576172 4975.77685546875 68.53679656982422 4565.681640625 68.53838348388672 4924.97998046875 68.53943634033203 5779.32080078125 68.54217529296875 2552.17236328125 68.54304504394531 3479.688232421875 68.54561614990234 5209.89892578125 68.54683685302734 5042.28076171875 68.54753112792969 7516.6337890625 68.54985046386719 3826.068115234375 68.55167388916016 2751.932861328125 68.5532455444336 3318.816650390625 68.55382537841797 1770.4610595703125 68.55484771728516 2841.17431640625 68.55598449707031 4443.72900390625 68.55870819091797 2687.828369140625 68.56001281738281 3657.789794921875 68.56092834472656 3603.630615234375 68.56220245361328 3334.294921875 68.56391143798828 6441.908203125 68.56544494628906 3030.999755859375 68.56976318359375 3127.85888671875 68.5723648071289 4642.7529296875 68.57645416259766 2809.35498046875 68.5775146484375 2669.015625 68.57861328125 3081.08984375 68.57971954345703 4060.7265625 68.58059692382812 4087.5341796875 68.58185577392578 3429.7421875 68.5888671875 2179.3837890625 68.59306335449219 2522.789794921875 68.59613037109375 2422.610107421875 68.59695434570312 3523.87109375 68.59847259521484 3001.21484375 68.61381530761719 1925.5001220703125 68.6158676147461 1837.0357666015625 68.6259994506836 2110.147705078125 68.62971496582031 1679.041015625 68.66454315185547 1968.0845947265625 69.66680908203125 2629.42333984375 70.96611785888672 9018.9150390625 74.33892822265625 1841.4288330078125 75.74781036376953 1949.58154296875 75.88970947265625 1915.2613525390625 76.61505889892578 1727.175537109375 76.7647933959961 1943.2862548828125 78.45452117919922 1947.016357421875 79.11377716064453 1939.1131591796875 80.81360626220703 2154.0380859375 81.27249145507812 2049.029296875 81.28197479248047 2354.514892578125 81.80165100097656 2024.279052734375 82.32939147949219 2326.066650390625 82.40209197998047 2324.988037109375 84.71952819824219 1989.14892578125 84.99478149414062 1733.583740234375 85.32423400878906 2139.996337890625 85.33033752441406 2025.7386474609375 85.33187103271484 3627.998779296875 85.33257293701172 3175.83837890625 85.33818817138672 9046.49609375 85.34046936035156 5418.7900390625 85.34169006347656 4504.7138671875 85.34415435791016 3217.493408203125 85.34603118896484 4187.662109375 85.3489990234375 2330.960205078125 85.35092163085938 3623.16162109375 85.35233306884766 2273.183837890625 85.61573791503906 1791.5771484375 85.95704650878906 1946.0057373046875 88.66984558105469 5514.80615234375 90.73738861083984 2073.1875 91.11776733398438 2516.267333984375 91.1270980834961 1867.371337890625 91.13236999511719 2868.83984375 91.1346664428711 2969.41015625 91.13866424560547 4728.0576171875 91.1412582397461 4410.650390625 91.14293670654297 6767.4541015625 91.14430236816406 4464.537109375 91.14588165283203 4953.9814453125 91.14971923828125 5242.892578125 91.15093994140625 3732.390869140625 91.1529769897461 4033.46435546875 91.15713500976562 5102.021484375 91.16017150878906 7446.62109375 91.16104125976562 6214.68994140625 91.16217803955078 3175.220947265625 91.1639175415039 9953.455078125 91.16641998291016 5566.71142578125 91.16803741455078 9163.6171875 91.16959381103516 8405.5830078125 91.17118072509766 7143.77978515625 91.17292022705078 3997.08935546875 91.17496490478516 5132.951171875 91.17581939697266 5880.94384765625 91.17721557617188 4284.64306640625 91.1784896850586 3650.845947265625 91.17964172363281 4915.20263671875 91.1819076538086 3448.7490234375 91.1842041015625 5484.36279296875 91.18562316894531 5000.92236328125 91.18687438964844 3615.71826171875 91.18836975097656 3900.66015625 91.19332885742188 1915.4862060546875 91.19669342041016 3009.11669921875 91.19805908203125 3221.35009765625 91.20030975341797 4298.0439453125 91.20162963867188 2969.906982421875 91.20333099365234 5339.4423828125 91.2079849243164 4108.10009765625 91.21171569824219 4971.7919921875 91.21379852294922 5626.59765625 91.21729278564453 3362.478271484375 91.22015380859375 5326.6064453125 91.22123718261719 3791.275146484375 91.22539520263672 1867.921142578125 91.22625732421875 2108.964599609375 91.23246002197266 2964.304931640625 91.23436737060547 3122.608154296875 91.23694610595703 3711.791748046875 91.23965454101562 4714.22216796875 91.2423324584961 2875.8603515625 91.24393463134766 6037.6416015625 91.24565887451172 4079.785400390625 91.24677276611328 4035.7919921875 91.2505111694336 3988.261474609375 91.25421905517578 2995.445068359375 91.25550842285156 2971.474853515625 91.25981140136719 2642.190185546875 91.26615142822266 4319.30810546875 91.26915740966797 6001.041015625 91.2756118774414 3075.26806640625 91.27935791015625 2307.88427734375 91.28086853027344 2671.403076171875 91.28435516357422 3114.296875 91.28511047363281 3615.800048828125 91.29156494140625 3480.411376953125 91.29454040527344 4151.73095703125 91.30107879638672 1927.97216796875 91.30609893798828 2153.30078125 91.31016540527344 3195.60546875 91.3115005493164 1662.83154296875 91.31666564941406 4007.401611328125 91.31983947753906 2838.665771484375 91.34519958496094 2125.735595703125 91.36698150634766 2560.10791015625 92.77342987060547 1782.6480712890625 93.61368560791016 2084.079345703125 93.93830871582031 2146.5205078125 94.51686096191406 1822.045166015625 96.17286682128906 1867.3585205078125 97.83296966552734 1869.308837890625 102.8868408203125 2166.140869140625 104.47378540039062 2034.0098876953125 109.3561019897461 1963.281005859375 109.36389923095703 1718.630126953125 110.12240600585938 1866.4342041015625 113.29666137695312 1948.5040283203125 113.56503295898438 2047.98291015625 116.21754455566406 1711.6673583984375 119.05184173583984 2376.764892578125 119.9583740234375 1969.08447265625 121.29576110839844 2448.5322265625 126.47919464111328 1956.1492919921875 127.27859497070312 2548.93408203125 127.28594970703125 2993.205322265625 127.31011199951172 2674.9873046875 127.31483459472656 3451.8642578125 127.31623077392578 3978.670654296875 127.3203353881836 5660.0244140625 127.32476043701172 5718.90966796875 127.32757568359375 6686.23583984375 127.33016967773438 7899.30126953125 127.33287048339844 6363.05078125 127.33647918701172 3059.783447265625 127.33832550048828 1849.0677490234375 127.34049987792969 4775.8681640625 127.34479522705078 3614.49951171875 127.34700775146484 3712.6982421875 127.34901428222656 3562.559326171875 127.35111236572266 2715.474609375 127.35458374023438 3695.256103515625 127.35723876953125 3050.283203125 127.36257934570312 3144.505615234375 127.36785125732422 2231.79443359375 127.37179565429688 4974.001953125 127.38196563720703 4010.582763671875 127.38802337646484 4248.39013671875 127.39129638671875 2460.95458984375 127.39633178710938 3735.356689453125 127.40544891357422 3410.5341796875 127.4083023071289 3632.228271484375 127.41110229492188 4542.09521484375 127.4134750366211 2774.806640625 127.41634368896484 2205.072509765625 127.41914367675781 2951.5458984375 127.42168426513672 2234.813720703125 127.42367553710938 3277.45947265625 127.4354476928711 3409.5380859375 127.44889831542969 3299.462158203125 127.45282745361328 3291.676513671875 127.46761322021484 3277.68359375 127.46974182128906 3595.728515625 127.47843933105469 2253.6943359375 127.48686981201172 2269.97705078125 127.52853393554688 2419.563232421875 129.2676544189453 2096.755126953125 129.2899169921875 1829.13232421875 131.47564697265625 3767.279296875 131.4774932861328 2369.43408203125 139.08863830566406 2460.04150390625 144.42994689941406 1731.70947265625 144.7414093017578 1726.5123291015625 145.297119140625 2226.43310546875 149.84121704101562 1997.748046875 152.22732543945312 1970.859375 152.7665557861328 1725.1180419921875 155.25502014160156 2001.0186767578125 157.7023162841797 2220.14306640625 162.07838439941406 1699.472900390625 163.6279754638672 2213.39794921875 164.80474853515625 2052.2373046875 166.99224853515625 2040.8892822265625 167.37753295898438 2232.35693359375 168.2972869873047 3112.110595703125 173.8765869140625 4002.952880859375 176.03253173828125 2047.4202880859375 185.76211547851562 1908.6005859375 186.3498077392578 2119.98681640625 186.56204223632812 2248.13134765625 190.11024475097656 2153.236083984375 190.12010192871094 2711.05517578125 190.1253662109375 2545.72705078125 190.1607208251953 2410.5673828125 190.16506958007812 2471.376708984375 190.1698455810547 4341.0576171875 190.1812286376953 6939.9052734375 190.1861572265625 9304.302734375 190.19190979003906 7693.91552734375 190.1971893310547 5595.72509765625 190.2013397216797 6947.2509765625 190.20582580566406 4289.50634765625 190.20726013183594 4356.66943359375 190.21450805664062 5529.0927734375 190.2181396484375 2516.60791015625 190.22238159179688 2687.059814453125 190.24110412597656 2786.084716796875 190.24636840820312 5863.75634765625 190.25076293945312 4269.9365234375 190.2576446533203 4229.146484375 190.26181030273438 4121.5302734375 190.26795959472656 3830.181640625 190.273193359375 5972.1748046875 190.27767944335938 3038.5703125 190.2822265625 4295.04443359375 190.28453063964844 3993.681396484375 190.29043579101562 3332.19287109375 190.29393005371094 2385.977294921875 190.31338500976562 2011.20654296875 190.32540893554688 3107.128662109375 190.33079528808594 5156.3515625 190.3331756591797 5645.32763671875 190.33853149414062 4834.13623046875 190.34422302246094 4079.57177734375 190.3492889404297 4285.0048828125 190.3534698486328 5547.638671875 190.35861206054688 3241.6435546875 190.36740112304688 3517.9765625 190.37525939941406 3135.85693359375 190.38365173339844 2779.757080078125 190.38839721679688 1996.9486083984375 190.39231872558594 3023.697265625 190.4020233154297 2480.815673828125 190.40638732910156 3616.592529296875 190.410400390625 2153.30419921875 190.4146270751953 3791.306640625 190.42105102539062 2336.642822265625 190.42506408691406 2518.164794921875 190.43020629882812 3325.1708984375 190.43438720703125 2791.955078125 190.43955993652344 3323.72998046875 190.44346618652344 2318.19970703125 190.45068359375 3324.21435546875 190.4607391357422 2880.8173828125 190.49093627929688 3225.81396484375 190.49722290039062 2857.24755859375 190.506591796875 2655.8798828125 190.51907348632812 2290.253662109375 190.55917358398438 1678.26806640625 190.56170654296875 1784.9483642578125 190.64353942871094 2077.631103515625 192.6526336669922 1733.5963134765625 192.65525817871094 2521.868408203125 192.66165161132812 5670.326171875 192.7685089111328 2218.4775390625 199.5071563720703 7956.384765625 200.3822479248047 8266.078125 207.64434814453125 1658.2447509765625 207.76669311523438 2460.995849609375 207.77464294433594 4365.63916015625 213.0992431640625 67954.9296875 213.14926147460938 3524.57958984375 213.18588256835938 10538.7822265625 214.65516662597656 3303.9169921875 228.47938537597656 2366.811279296875 228.8711700439453 2727.225341796875 230.81585693359375 1880.244873046875 232.05572509765625 1964.8946533203125 247.9486083984375 2032.0152587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676950 PEPMASS=213.100006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GH3-neg2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GH3 - glyoxal hydroimidazolone 3 [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(=O)NC(=N1)NCCCC(C(=O)O)N INCHI=InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13)/t5-/m0/s1 INCHIAUX=HNPMYKAKAHPOGD-YFKPBYRVSA-N PUBMED=101942492.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676950 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676950 SCANS=6 55.36830520629883 1616.611083984375 55.45265197753906 1666.369140625 56.614463806152344 1655.51953125 56.77527618408203 1805.4559326171875 56.78427505493164 1598.091796875 56.87978744506836 1731.1082763671875 57.194618225097656 1742.1102294921875 58.23731231689453 2117.16259765625 59.89944076538086 1680.8804931640625 60.16462326049805 1979.9534912109375 60.18574142456055 1640.783447265625 60.229469299316406 1574.0086669921875 60.244632720947266 1816.89794921875 60.27265930175781 1966.4696044921875 60.46270751953125 1626.4652099609375 62.41359329223633 1701.98193359375 63.225379943847656 1824.6181640625 63.50807571411133 2221.551513671875 64.04490661621094 2745.6748046875 64.05172729492188 3045.49658203125 64.05396270751953 1909.349609375 64.07884979248047 2452.427001953125 64.08130645751953 2028.2767333984375 64.0868148803711 2106.43310546875 64.08953857421875 2462.3828125 64.39692687988281 2024.6878662109375 65.72576904296875 1828.3167724609375 65.7443618774414 3208.484619140625 66.1901626586914 1802.732666015625 66.82518005371094 1772.4530029296875 67.89957427978516 2094.93212890625 68.08888244628906 1790.2967529296875 68.4294204711914 2230.816650390625 68.43013000488281 2944.671142578125 68.43355560302734 3503.99462890625 68.43679809570312 1549.1048583984375 68.43733978271484 1947.0126953125 68.44092559814453 3011.154052734375 68.44274139404297 4179.365234375 68.44353485107422 1791.589599609375 68.44425964355469 2605.675537109375 68.44500732421875 6686.8564453125 68.44583129882812 5726.2158203125 68.44650268554688 7565.31640625 68.4473876953125 3861.64892578125 68.44802856445312 5530.37548828125 68.44999694824219 9577.919921875 68.4518051147461 7138.9111328125 68.45341491699219 5446.109375 68.4543685913086 6830.59814453125 68.45636749267578 3598.487060546875 68.45747375488281 6686.53759765625 68.45846557617188 4328.46435546875 68.45922088623047 9993.03125 68.46012878417969 6086.85693359375 68.46136474609375 13319.978515625 68.46283721923828 11177.97265625 68.46405792236328 6673.78076171875 68.46489715576172 5374.4140625 68.4665298461914 12275.92578125 68.46831512451172 6935.90869140625 68.4697036743164 10451.8740234375 68.47086334228516 8662.994140625 68.47154998779297 6190.58544921875 68.47256469726562 5570.81494140625 68.47386169433594 7565.61474609375 68.47529602050781 7504.93017578125 68.47632598876953 6426.224609375 68.4782485961914 9556.978515625 68.48084259033203 7969.5546875 68.48257446289062 4568.3525390625 68.48356628417969 6861.7099609375 68.4848403930664 5349.9921875 68.48573303222656 2678.15625 68.48779296875 8650.9013671875 68.48988342285156 7350.798828125 68.491455078125 5622.21142578125 68.4928207397461 2261.161376953125 68.49420166015625 5143.53125 68.49552154541016 3628.052001953125 68.4970932006836 5740.8291015625 68.49832916259766 5020.427734375 68.49940490722656 4545.30859375 68.50082397460938 5913.044921875 68.50270080566406 5549.94091796875 68.5052719116211 3108.98193359375 68.50826263427734 2681.288818359375 68.5086898803711 2626.53125 68.51029205322266 2309.322998046875 68.51139068603516 7842.3251953125 68.51372528076172 6884.00390625 68.51566314697266 2928.31591796875 68.51656341552734 3556.4599609375 68.51795196533203 8397.6591796875 68.51908874511719 3726.74755859375 68.52111053466797 6340.279296875 68.52262878417969 4080.07763671875 68.52352142333984 4173.6708984375 68.52687072753906 3781.37890625 68.5277099609375 6270.0966796875 68.52898406982422 2527.8818359375 68.53022003173828 3268.26025390625 68.531982421875 6834.5341796875 68.53314971923828 5019.4130859375 68.53431701660156 6302.423828125 68.53754425048828 4228.076171875 68.5391845703125 4082.8583984375 68.53999328613281 4199.837890625 68.54411315917969 5061.4931640625 68.54535675048828 2662.51025390625 68.54633331298828 2248.75732421875 68.54837036132812 5515.3232421875 68.54984283447266 4607.17724609375 68.5506820678711 5045.80908203125 68.5519790649414 3119.6083984375 68.55369567871094 3637.86572265625 68.55549621582031 2686.4072265625 68.55677032470703 3448.7001953125 68.56058502197266 4096.99755859375 68.56195831298828 3203.77880859375 68.56494140625 5644.8642578125 68.56633758544922 4029.267333984375 68.56820678710938 2044.6585693359375 68.57012939453125 2139.40380859375 68.57520294189453 1876.875244140625 68.57711791992188 2863.859375 68.58078002929688 2075.26416015625 68.58154296875 3098.853759765625 68.58267974853516 2546.731201171875 68.58377838134766 2398.47119140625 68.5949935913086 1838.572265625 68.59812927246094 1998.3634033203125 68.59961700439453 1693.30517578125 68.60302734375 1889.2935791015625 68.63202667236328 1881.052734375 68.79119110107422 1889.02294921875 70.9660873413086 9349.0107421875 72.54401397705078 2041.6488037109375 73.32077026367188 1882.3651123046875 74.18098449707031 1914.6099853515625 74.36634063720703 1749.7470703125 75.62163543701172 1677.3182373046875 77.92940521240234 1878.9364013671875 78.31074523925781 2001.52783203125 82.30587005615234 2939.208984375 82.38774871826172 2006.0533447265625 84.83181762695312 1962.0540771484375 85.21073150634766 2043.414794921875 85.22078704833984 1793.1929931640625 85.31147766113281 1590.5745849609375 85.33181762695312 3449.93212890625 85.33257293701172 3287.63330078125 85.33837127685547 8210.416015625 85.3405990600586 6576.66845703125 85.34185791015625 6777.30029296875 85.34313201904297 2359.94091796875 85.34432983398438 4531.3935546875 85.34968566894531 1804.96875 85.3580322265625 2161.4140625 85.9426498413086 1754.7030029296875 85.95075988769531 1627.6768798828125 87.5764389038086 2187.08642578125 87.98402404785156 1579.3369140625 87.98499298095703 1743.1356201171875 88.66983032226562 5049.626953125 88.69376373291016 2078.186279296875 89.05862426757812 3859.717041015625 90.76947021484375 1963.08544921875 90.86652374267578 1950.79345703125 91.11113739013672 1883.216064453125 91.11441040039062 2684.6171875 91.11945343017578 3423.045654296875 91.1217041015625 3200.294189453125 91.1225357055664 2528.901123046875 91.12561798095703 5843.5830078125 91.1268310546875 3815.23095703125 91.1284408569336 4923.744140625 91.13227081298828 5521.23779296875 91.1363296508789 3653.234130859375 91.13972473144531 8697.2900390625 91.14299774169922 4843.88525390625 91.14427185058594 7614.9365234375 91.14541625976562 7697.90283203125 91.1474609375 7839.08935546875 91.14942169189453 3617.0869140625 91.15089416503906 7112.79345703125 91.15214538574219 5752.935546875 91.1539306640625 8175.80224609375 91.15753173828125 8372.759765625 91.15875244140625 4528.66748046875 91.16163635253906 3524.00146484375 91.16496276855469 9074.7099609375 91.16901397705078 3772.72314453125 91.17194366455078 4060.493896484375 91.17386627197266 3974.700439453125 91.17604064941406 5780.458984375 91.17972564697266 5456.0693359375 91.18185424804688 4155.3330078125 91.1868896484375 3204.288330078125 91.19151306152344 3646.871337890625 91.19337463378906 5147.24365234375 91.19570922851562 5885.05908203125 91.19947052001953 2059.80078125 91.201171875 4525.2705078125 91.20453643798828 4628.91015625 91.20767974853516 1947.649169921875 91.20954132080078 1851.812744140625 91.21174621582031 3175.845947265625 91.21477508544922 4662.2705078125 91.2164077758789 2689.201171875 91.21883392333984 2606.08544921875 91.22075653076172 4250.77197265625 91.22288513183594 4670.57421875 91.2242660522461 2681.29248046875 91.2265396118164 5944.30712890625 91.22807312011719 1889.1973876953125 91.2301254272461 4858.14990234375 91.23143768310547 3218.456787109375 91.23332977294922 3216.30859375 91.23491668701172 2124.30712890625 91.2430419921875 2590.4599609375 91.24481201171875 5050.54736328125 91.24590301513672 2430.37255859375 91.248046875 4871.3583984375 91.24958801269531 2868.077392578125 91.25189971923828 4848.529296875 91.25518798828125 3516.18701171875 91.25684356689453 2649.163330078125 91.2586898803711 3542.574462890625 91.26359558105469 2414.1943359375 91.26874542236328 2590.99755859375 91.2701187133789 4458.66259765625 91.273193359375 4434.89404296875 91.27717590332031 2796.18798828125 91.2807388305664 2090.552490234375 91.28494262695312 2664.47265625 91.28765106201172 1626.65869140625 91.28927612304688 2472.71240234375 91.29542541503906 3051.648193359375 91.29840850830078 3098.8154296875 91.31437683105469 2085.355712890625 91.32398986816406 2048.086181640625 91.93762969970703 1778.0133056640625 95.40491485595703 1881.404052734375 95.76931762695312 1926.738037109375 98.03626251220703 60697.38671875 99.94276428222656 1621.7861328125 99.94361114501953 1844.4140625 101.04993438720703 2105.30126953125 114.05628204345703 13801.6796875 115.73892974853516 2131.0498046875 116.8791732788086 2376.8857421875 125.0978775024414 2111.8779296875 127.27335357666016 2176.49462890625 127.2803955078125 2945.348876953125 127.28624725341797 3429.29736328125 127.29450988769531 5844.39111328125 127.29700469970703 3445.565185546875 127.29876708984375 4246.40283203125 127.301025390625 4345.07666015625 127.30438995361328 6487.294921875 127.30685424804688 3753.9462890625 127.30980682373047 5496.0322265625 127.31588745117188 6412.20458984375 127.32176208496094 4869.02490234375 127.32805633544922 6268.22265625 127.33177947998047 2101.77734375 127.33653259277344 7000.623046875 127.34242248535156 4429.91796875 127.34571838378906 3250.1279296875 127.35230255126953 3332.55859375 127.35786437988281 4746.8115234375 127.36051177978516 2233.695556640625 127.3628921508789 2556.909912109375 127.36561584472656 2687.65234375 127.37677001953125 3550.794189453125 127.37983703613281 3107.096923828125 127.3822021484375 4519.60498046875 127.38481903076172 3064.28271484375 127.38795471191406 3115.337646484375 127.39412689208984 4575.93505859375 127.39925384521484 3370.058837890625 127.40922546386719 2757.3193359375 127.41854095458984 3907.937255859375 127.42113494873047 2988.02734375 127.42420196533203 3561.429931640625 127.42980194091797 2895.993896484375 127.43501281738281 3261.269287109375 127.44172668457031 2296.880126953125 127.449951171875 2603.593994140625 127.48368072509766 2084.477294921875 127.49229431152344 2391.6962890625 127.57608032226562 2212.98876953125 131.47454833984375 3442.4462890625 131.47894287109375 2020.4783935546875 134.40093994140625 2320.639892578125 137.549072265625 2078.667236328125 141.8404083251953 2224.145751953125 144.78472900390625 2150.44287109375 151.71885681152344 2305.363525390625 153.0196533203125 2706.068115234375 155.25315856933594 2075.253173828125 168.30601501464844 2965.345703125 169.10948181152344 8909.3642578125 170.9525146484375 2334.85888671875 173.8754425048828 3124.427978515625 174.8505096435547 2055.203857421875 179.85914611816406 2205.741943359375 180.44259643554688 2040.780517578125 190.1424102783203 4658.83349609375 190.145751953125 6319.34814453125 190.14889526367188 5160.8955078125 190.15396118164062 4165.8017578125 190.15940856933594 4292.15576171875 190.16461181640625 5042.1162109375 190.169677734375 6098.5673828125 190.17794799804688 5919.52734375 190.18850708007812 3153.944091796875 190.19821166992188 6992.14697265625 190.20628356933594 5383.26171875 190.21507263183594 2821.451904296875 190.22293090820312 2537.7919921875 190.22547912597656 2842.21923828125 190.2302703857422 4063.28369140625 190.23524475097656 2440.48486328125 190.24111938476562 5804.9130859375 190.2459259033203 6291.43701171875 190.2579803466797 2082.854736328125 190.2724609375 3168.109375 190.28150939941406 2889.2841796875 190.2928466796875 5601.71240234375 190.2977294921875 5095.36767578125 190.3014678955078 2843.418212890625 190.30592346191406 3862.755859375 190.3118133544922 5673.54296875 190.31703186035156 1995.0255126953125 190.32229614257812 3036.651123046875 190.32952880859375 4277.400390625 190.3434600830078 2777.409423828125 190.35069274902344 3870.327880859375 190.3583984375 2873.03125 190.35983276367188 2969.564697265625 190.3698272705078 3900.270751953125 190.37393188476562 3673.871826171875 190.38229370117188 2812.14599609375 190.3882293701172 4750.6357421875 190.40631103515625 3759.536376953125 190.41940307617188 2853.88134765625 190.42918395996094 2466.48388671875 190.43394470214844 2530.689697265625 190.44573974609375 2839.08837890625 190.4503936767578 2360.6689453125 190.46414184570312 3006.553955078125 190.48333740234375 1958.5919189453125 190.5259246826172 2802.970947265625 192.65223693847656 1834.67431640625 192.66000366210938 3810.169921875 192.66819763183594 2108.291259765625 193.9650115966797 2036.3994140625 195.08871459960938 44208.72265625 196.6841278076172 2152.7255859375 197.7042999267578 2179.798828125 199.50721740722656 7832.11767578125 200.3819122314453 8207.837890625 207.77572631835938 3200.622314453125 207.78306579589844 4316.82763671875 207.78565979003906 5052.1845703125 213.0758819580078 1951.3133544921875 213.0841064453125 2944.47509765625 213.08909606933594 2705.430419921875 213.09112548828125 2324.202392578125 213.0991973876953 438601.5625 213.10804748535156 4063.674072265625 213.1129913330078 4824.53515625 213.14956665039062 12305.5703125 213.1859893798828 6653.916015625 217.36973571777344 1783.66162109375 221.2996368408203 1801.233154296875 223.18121337890625 1942.54052734375 228.60736083984375 2104.556396484375 228.61492919921875 1868.7694091796875 228.70652770996094 2017.2523193359375 228.74221801757812 2070.889892578125 228.74505615234375 2042.947265625 235.90997314453125 2046.5206298828125 238.5857391357422 1956.9981689453125 245.7410888671875 2176.489013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006676951 PEPMASS=105.018608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676951 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676951 SCANS=194 51.24982452392578 3530.556396484375 57.950199127197266 3029.7470703125 59.08564758300781 3043.145263671875 59.09349060058594 4166.83642578125 59.09650421142578 3563.262939453125 59.109039306640625 3326.875244140625 59.11199188232422 3080.052490234375 59.11769485473633 4638.2216796875 59.133541107177734 3116.060546875 70.33415222167969 3046.64599609375 71.3938980102539 3082.9501953125 71.40428161621094 3107.2197265625 72.33261108398438 2842.046875 73.75643920898438 6048.921875 73.76316833496094 4472.06494140625 73.77019500732422 3846.879638671875 73.77423095703125 3386.91064453125 73.77831268310547 3839.678955078125 73.78608703613281 3876.54931640625 74.41201782226562 2961.42431640625 75.32482147216797 3285.767822265625 75.94586181640625 3954.458740234375 89.42994689941406 2940.229736328125 93.5787582397461 2942.19482421875 99.55484771728516 3612.090576171875 101.05716705322266 3619.03564453125 101.11389923095703 5015.59912109375 103.79151916503906 4205.5693359375 107.92511749267578 3087.768798828125 111.37512969970703 3350.786865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676952 PEPMASS=211.044388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676952 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676952 SCANS=132 51.703739166259766 3252.815673828125 53.28363037109375 2867.122802734375 59.07686996459961 2798.379638671875 59.08228302001953 5401.56884765625 59.08686447143555 2675.20068359375 59.088993072509766 3083.474609375 59.092063903808594 4098.95947265625 59.09538650512695 4713.6103515625 59.1277961730957 3197.483154296875 59.14193344116211 2601.321533203125 60.69316864013672 3469.4453125 64.49226379394531 3331.114990234375 69.07598114013672 4001.568115234375 71.2770004272461 2798.22802734375 73.41474914550781 3659.674560546875 73.72445678710938 3955.463623046875 73.72747802734375 4200.3154296875 73.73880004882812 4721.33203125 73.74220275878906 2750.9541015625 73.7471694946289 6604.59423828125 73.75180053710938 4949.23779296875 75.89360046386719 2936.48779296875 75.8979721069336 4538.14013671875 75.90486907958984 3112.6875 75.9686050415039 3143.243896484375 86.14306640625 3058.2626953125 87.47708129882812 3358.380126953125 87.90782165527344 3442.941650390625 95.70890045166016 2964.108642578125 101.04180145263672 4772.7900390625 101.09852600097656 3022.923828125 101.65443420410156 3218.550048828125 104.58721923828125 3016.899658203125 105.01790618896484 3960.799072265625 116.08502197265625 2815.3369140625 116.57649230957031 3391.2490234375 126.2316665649414 3546.1689453125 142.86415100097656 3821.92529296875 159.68777465820312 3119.481201171875 165.8785858154297 4368.37939453125 165.90496826171875 6021.453125 165.91494750976562 4849.13818359375 165.93345642089844 9114.2216796875 165.9512176513672 5763.03125 165.96673583984375 3379.285400390625 172.15884399414062 3407.445556640625 195.08265686035156 3682.03857421875 208.55506896972656 2707.234375 210.78411865234375 3571.90576171875 210.87107849121094 4055.416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676953 PEPMASS=233.026093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676953 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676953 SCANS=138 56.87203598022461 2832.227783203125 59.09040832519531 3951.7568359375 59.097225189208984 4687.39013671875 59.10348892211914 3582.06982421875 59.10697937011719 5035.5576171875 59.11868667602539 2886.664306640625 59.13340377807617 3931.17919921875 59.147499084472656 3395.2587890625 59.173561096191406 3483.537109375 67.66645050048828 3198.563232421875 67.83289337158203 3013.277099609375 68.6927490234375 2981.75390625 69.88212585449219 3534.80517578125 70.60941314697266 2970.962646484375 73.2054672241211 3153.772705078125 73.70838928222656 3086.378173828125 73.72266387939453 3608.7412109375 73.72742462158203 5090.037109375 73.73299407958984 6325.33154296875 73.73706817626953 4415.39794921875 73.74177551269531 4338.3447265625 73.75601959228516 5465.6171875 75.9040756225586 3981.0546875 84.9144515991211 4523.62109375 96.43746185302734 3115.8837890625 101.02420043945312 3314.89501953125 101.05296325683594 3787.867431640625 101.06550598144531 3732.7607421875 101.08181762695312 3354.2880859375 105.018798828125 356745.90625 111.24537658691406 3193.662353515625 124.04830169677734 3329.884521484375 133.54885864257812 3504.68359375 133.64013671875 2963.201416015625 137.60475158691406 2842.47705078125 157.66378784179688 3794.04541015625 160.72824096679688 4433.73388671875 164.72386169433594 3591.9755859375 165.88121032714844 4586.46630859375 165.89776611328125 8531.4541015625 165.91859436035156 4166.04248046875 165.9390869140625 4441.05908203125 165.96051025390625 4039.86767578125 184.78125 3954.356201171875 187.0085906982422 13436.1953125 197.79429626464844 5210.16796875 198.4449005126953 6286.1328125 201.3343963623047 3582.568115234375 206.794921875 6014.7353515625 210.80690002441406 4929.59326171875 210.8919219970703 4654.19677734375 210.90863037109375 3203.839599609375 221.4790802001953 3612.604248046875 233.78138732910156 3548.69189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006676954 PEPMASS=105.018661 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676954 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676954 SCANS=290 50.01890563964844 2642.549560546875 50.50907516479492 3107.538818359375 50.605430603027344 2834.496826171875 52.24454879760742 2720.493896484375 52.86972427368164 2999.908935546875 59.06145095825195 6099.595703125 59.065643310546875 4835.15673828125 59.0700569152832 3769.61767578125 69.14765930175781 3516.2236328125 73.68595123291016 4695.1826171875 73.69436645507812 4797.18408203125 73.6981201171875 2909.009033203125 73.70942687988281 4618.73828125 73.72423553466797 3697.50341796875 73.7872085571289 2727.549560546875 75.91156768798828 4177.357421875 84.8895492553711 3894.01318359375 100.99256896972656 4146.357421875 104.48674774169922 3134.919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006676955 PEPMASS=211.044403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676955 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676955 SCANS=147 50.03561782836914 2812.19775390625 51.571311950683594 3703.259521484375 56.07291030883789 2950.98046875 59.06566619873047 3441.422607421875 59.07815170288086 4334.94970703125 59.08041000366211 4852.15380859375 59.08744812011719 7288.2041015625 59.107017517089844 4772.9716796875 59.12112045288086 2871.830078125 59.12915802001953 3379.259765625 59.49942398071289 2889.687744140625 61.95598602294922 3041.7958984375 64.9759292602539 3013.12646484375 65.51036834716797 3318.391357421875 70.64291381835938 3085.455078125 70.72098541259766 2881.898193359375 73.72075653076172 4606.36181640625 73.7240982055664 3861.91259765625 73.72676086425781 3220.5126953125 73.74111938476562 7163.48876953125 73.74490356445312 5249.69970703125 75.70594024658203 3625.565673828125 75.8800048828125 3965.05322265625 75.88694763183594 5676.8125 75.89257049560547 3979.189208984375 75.9529037475586 3233.115966796875 80.97633361816406 3046.642578125 85.0887680053711 3183.49365234375 88.90015411376953 2848.671875 98.59111022949219 3247.791259765625 99.70873260498047 3767.42333984375 101.02694702148438 3583.89111328125 107.1737060546875 2932.9951171875 134.1042938232422 3235.169921875 136.6525115966797 3233.86279296875 141.1394805908203 3328.02685546875 145.4872283935547 3282.75439453125 157.31752014160156 2920.774169921875 165.8765106201172 7006.357421875 165.91329956054688 6558.83154296875 165.9246063232422 7187.57568359375 169.6498565673828 3682.354736328125 197.7947998046875 4378.50244140625 210.83004760742188 5465.47998046875 210.94171142578125 4130.927734375 211.03091430664062 4195.45654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676956 PEPMASS=233.026215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676956 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676956 SCANS=132 51.9317741394043 2651.1962890625 52.87752914428711 2462.25048828125 57.96565628051758 2976.765625 59.06752014160156 5017.75830078125 59.08143997192383 4657.36181640625 59.08554458618164 3397.99609375 59.10032653808594 3043.546875 59.10222244262695 2624.505126953125 59.12996292114258 3335.87646484375 64.62191009521484 3133.7333984375 69.03114318847656 3001.229736328125 73.73026275634766 6519.74560546875 73.73883056640625 5974.498046875 73.74601745605469 3908.533935546875 73.75372314453125 5988.42578125 75.88410949707031 4099.15771484375 81.53209686279297 3192.198486328125 84.91864776611328 4261.95166015625 86.08540344238281 3066.75732421875 86.54253387451172 3199.47021484375 98.60252380371094 3719.435791015625 101.02587127685547 4557.28466796875 105.01883697509766 390122.5625 112.17115020751953 3337.841552734375 119.79508209228516 3228.860107421875 132.9130096435547 3095.592529296875 133.30374145507812 3323.989013671875 134.9138946533203 3205.7978515625 141.09451293945312 3384.115234375 154.3972625732422 3038.01416015625 155.84275817871094 3245.9501953125 160.41969299316406 3222.412109375 165.9094696044922 6001.4091796875 165.9222869873047 6940.3193359375 165.9519805908203 7252.76025390625 182.49240112304688 3696.149169921875 183.895751953125 4031.512939453125 187.0084228515625 10475.240234375 196.83543395996094 3062.05712890625 198.42758178710938 3915.96435546875 206.81663513183594 4070.784912109375 210.7509002685547 4221.7021484375 222.52352905273438 3495.004638671875 224.60726928710938 3147.796630859375 243.4194793701172 4149.7822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676957 PEPMASS=211.044174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676957 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676957 SCANS=135 51.1361198425293 3564.1796875 57.99531555175781 3245.106201171875 59.73530578613281 3661.37548828125 59.745609283447266 5575.06884765625 59.75304412841797 3544.70068359375 59.759090423583984 4577.396484375 59.762855529785156 4649.37109375 59.7851448059082 3100.274169921875 59.788978576660156 3356.5634765625 60.645179748535156 3370.66748046875 62.91851806640625 2869.209716796875 67.47355651855469 2915.1142578125 71.42057800292969 3156.447509765625 73.76899719238281 3519.4873046875 73.77291870117188 3733.0078125 73.78173065185547 4099.201171875 73.78826904296875 5659.17431640625 73.79437255859375 3381.04638671875 73.79801177978516 6711.8251953125 73.8079605102539 4118.7529296875 74.98016357421875 4103.30029296875 75.6417007446289 2964.9033203125 76.75425720214844 3930.238525390625 76.7615966796875 4046.531982421875 76.80216217041016 3511.43603515625 91.28887176513672 3069.580322265625 93.1417465209961 2949.63427734375 93.14569091796875 2511.57421875 97.8738784790039 3113.175048828125 102.16852569580078 3594.443115234375 105.00391387939453 5719.2158203125 105.00788879394531 3160.188232421875 105.018798828125 1017647.875 105.03020477294922 4865.68701171875 105.03626251220703 4896.1162109375 110.18854522705078 3975.312255859375 113.10193634033203 3311.364501953125 124.33910369873047 3083.3271484375 129.24644470214844 2961.883056640625 142.7174072265625 2925.074462890625 142.74777221679688 3479.450927734375 146.93161010742188 3332.273193359375 147.0202178955078 2796.5927734375 156.8769989013672 3388.26171875 157.7741241455078 3756.83056640625 166.01710510253906 7232.19287109375 166.0360565185547 9280.6669921875 166.05014038085938 7462.96728515625 166.0861358642578 4093.9921875 189.06973266601562 3119.805908203125 191.20285034179688 2972.96826171875 191.6277313232422 3624.051025390625 194.53897094726562 2776.562744140625 197.74588012695312 4844.53173828125 198.36883544921875 4712.51318359375 199.8123779296875 3765.80517578125 201.84474182128906 3407.97021484375 206.74160766601562 3221.312255859375 213.22940063476562 4503.34912109375 213.3004913330078 4426.0732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676958 PEPMASS=233.026184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676958 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676958 SCANS=145 51.091617584228516 2458.8037109375 57.08060073852539 2982.70166015625 59.76629638671875 6201.515625 59.77375793457031 3335.87548828125 59.78382873535156 3832.835693359375 59.80751419067383 3467.053466796875 63.3192138671875 3281.541259765625 65.88611602783203 2719.0986328125 71.2005386352539 2969.745361328125 71.37532806396484 2832.603271484375 73.79073333740234 4083.351806640625 73.80237579345703 6743.81298828125 73.812255859375 3273.4931640625 73.81578826904297 3891.750732421875 73.86088562011719 2755.36669921875 76.7628173828125 3999.016845703125 76.76646423339844 3680.281982421875 76.77393341064453 3423.4091796875 76.85323333740234 2869.5517578125 82.55742645263672 3331.01708984375 87.52742767333984 2813.41015625 100.17918395996094 3802.015869140625 102.1938705444336 4620.20166015625 102.22395324707031 3242.258544921875 102.2510757446289 3071.781982421875 102.27227783203125 3348.383544921875 104.99727630615234 4226.73095703125 105.00340270996094 5628.6220703125 105.01881408691406 1043309.0 105.0328369140625 5602.396484375 105.03656768798828 4749.84423828125 105.04617309570312 2974.61376953125 105.04827117919922 2738.9921875 107.99185180664062 3680.1337890625 114.74665069580078 3406.490234375 140.71746826171875 3157.818115234375 141.6352081298828 3015.87646484375 144.15638732910156 3550.478759765625 145.79896545410156 3345.20458984375 165.5814971923828 3173.55419921875 165.9872283935547 3449.74072265625 166.0607147216797 8035.43408203125 166.0870819091797 5632.5419921875 174.1588134765625 3559.892822265625 185.59228515625 4399.52197265625 187.00851440429688 21523.533203125 188.96212768554688 3322.80322265625 190.67681884765625 5783.72265625 190.69305419921875 5466.67431640625 190.70433044433594 6619.3935546875 198.3720703125 5756.84521484375 206.73081970214844 4088.78076171875 210.9944305419922 3365.475830078125 213.39727783203125 3009.5302734375 213.4313201904297 3311.501220703125 214.8474578857422 3418.419189453125 218.29177856445312 3054.5146484375 243.3719482421875 3189.882080078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676959 PEPMASS=211.044373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676959 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676959 SCANS=140 51.68269729614258 3199.01513671875 54.742740631103516 2973.499267578125 55.04090118408203 2627.4716796875 56.38426971435547 2978.30078125 59.829383850097656 4145.95947265625 59.8523063659668 3244.0146484375 59.860355377197266 3546.509033203125 59.86751174926758 3411.08837890625 59.885345458984375 3521.4814453125 62.53789520263672 3051.007568359375 65.48828887939453 3307.57861328125 73.68074035644531 3956.229248046875 73.68812561035156 3474.1162109375 73.69229888916016 7285.87451171875 73.69873046875 4221.06103515625 73.70842742919922 4265.02392578125 73.71159362792969 3513.839599609375 76.87124633789062 3323.650146484375 84.89057159423828 3747.710205078125 85.03376770019531 3169.26806640625 86.92806243896484 3570.957763671875 89.30563354492188 3115.143798828125 92.40493774414062 3011.3564453125 102.30361938476562 3307.823974609375 102.33345794677734 3156.0400390625 105.01876068115234 1054711.75 105.03318786621094 4850.046875 105.03968811035156 5681.66650390625 105.6583023071289 3363.700439453125 106.45926666259766 3241.277099609375 119.4433822631836 2850.228271484375 133.49610900878906 3576.6708984375 134.53472900390625 3237.98193359375 143.04432678222656 3914.154296875 151.03109741210938 3282.468505859375 154.36744689941406 3212.906494140625 159.89244079589844 3145.949951171875 162.11636352539062 3185.572265625 165.80712890625 9699.9482421875 165.8343963623047 6234.94873046875 165.8551788330078 5872.24462890625 197.7366180419922 5427.57861328125 213.6175994873047 5608.6298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006676960 PEPMASS=233.026184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycericAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) INCHIAUX=RBNPOMFGQQGHHO-UHFFFAOYSA-N PUBMED=752.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676960 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676960 SCANS=146 59.83415985107422 3460.664794921875 59.83576202392578 4123.35009765625 59.84099578857422 5064.69384765625 59.85198974609375 4850.10498046875 59.856201171875 3554.950439453125 59.87940979003906 2771.977294921875 59.893890380859375 3725.82763671875 62.20216751098633 2870.07373046875 68.21151733398438 3090.783203125 70.01597595214844 2991.804443359375 72.30670928955078 3252.188720703125 72.42520904541016 3245.73974609375 73.71923828125 3294.480224609375 73.73047637939453 4013.094970703125 73.73592376708984 4911.8330078125 75.90105438232422 3129.5830078125 76.85208892822266 3817.596435546875 76.8591079711914 5741.4013671875 76.86305236816406 3616.71044921875 76.91645050048828 2957.44384765625 79.41544342041016 2907.583984375 82.16754913330078 2941.992919921875 84.88860321044922 4041.6494140625 88.45196533203125 2956.11767578125 92.60400390625 3260.84521484375 98.91138458251953 3297.454833984375 102.3226089477539 3168.57861328125 103.7977066040039 3238.71923828125 105.00055694580078 4451.64453125 105.00331115722656 3947.72021484375 105.01879119873047 989604.9375 105.03631591796875 4232.11474609375 105.03890228271484 3493.512939453125 107.1966323852539 3076.042236328125 125.67018127441406 3536.396240234375 126.70380401611328 2934.496826171875 139.8980712890625 3794.472900390625 140.73580932617188 3679.875244140625 165.88133239746094 4046.790771484375 165.89959716796875 5144.78955078125 165.9212646484375 7595.65234375 165.9595947265625 3859.77978515625 167.3265380859375 2825.27880859375 167.46360778808594 2915.723388671875 172.8919677734375 3384.752197265625 176.41885375976562 3170.3212890625 187.00836181640625 14128.9140625 198.36061096191406 5811.8720703125 206.7378692626953 4274.9921875 208.19943237304688 3298.004150390625 209.9647674560547 3375.7998046875 213.13002014160156 3259.24658203125 213.47438049316406 4711.0830078125 213.56300354003906 3402.647216796875 213.62811279296875 5693.9755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006676961 PEPMASS=464.300354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676961 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676961 SCANS=1006 141.9337921142578 4346.74560546875 145.24209594726562 4004.2587890625 147.8388214111328 4495.373046875 148.1478729248047 4253.70068359375 151.42779541015625 3653.363525390625 152.59140014648438 3914.808837890625 165.9041290283203 5649.56201171875 165.9344482421875 9577.166015625 165.94851684570312 12473.6689453125 165.99273681640625 5475.77099609375 172.9127655029297 5680.10498046875 222.4968719482422 4607.34326171875 312.78094482421875 5093.85205078125 340.4291076660156 9311.8203125 344.1144714355469 6926.13330078125 352.8841552734375 6670.48681640625 353.2485656738281 12169.51171875 382.2742004394531 14562.4853515625 384.2901611328125 52180.05859375 388.2359619140625 5318.49658203125 398.26776123046875 7339.64599609375 398.4234924316406 4428.1005859375 398.4853515625 4687.783203125 400.166259765625 4891.43505859375 400.2851867675781 133046.359375 402.1703796386719 17351.75390625 402.2162170410156 31520.556640625 402.2419128417969 30462.57421875 402.3010559082031 1139532.0 402.3710632324219 35359.2578125 402.4062805175781 26609.74609375 402.4578552246094 16419.966796875 402.5393981933594 5147.96923828125 402.55426025390625 5872.86767578125 409.5727233886719 4353.4228515625 418.2955322265625 16005.6181640625 420.22760009765625 4636.6767578125 420.2462158203125 6197.02783203125 420.31158447265625 216950.96875 420.3786926269531 4071.372314453125 420.4317932128906 5678.224609375 431.14544677734375 4302.37353515625 446.19183349609375 6625.40771484375 446.2271423339844 5957.54931640625 446.29071044921875 293171.25 446.3742370605469 8048.64013671875 464.1473388671875 4863.57275390625 464.19647216796875 11516.818359375 464.3009338378906 434121.84375 464.3857116699219 12767.8017578125 464.43182373046875 8907.310546875 464.4974670410156 7932.2333984375 465.3052062988281 71288.1875 474.9378967285156 4822.5732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676962 PEPMASS=929.607605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676962 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676962 SCANS=1012 249.6681365966797 3553.761474609375 263.4580383300781 4869.16552734375 276.9921569824219 3372.8525390625 297.219482421875 4239.681640625 304.6053466796875 3890.712890625 340.41864013671875 7751.15673828125 344.1107177734375 3743.77197265625 352.873046875 6378.02001953125 441.8970031738281 4146.6708984375 473.3167419433594 4210.3525390625 480.3048400878906 6898.5107421875 628.1718139648438 4638.12646484375 634.8267822265625 4248.98193359375 644.72021484375 4331.43212890625 663.7468872070312 4190.7724609375 663.8518676757812 14300.2314453125 664.0177612304688 13919.67578125 674.4638061523438 13227.4912109375 677.45263671875 4161.41943359375 691.6353759765625 8885.3271484375 850.8782958984375 3838.5546875 898.1952514648438 4178.93310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006676963 PEPMASS=951.588257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676963 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676963 SCANS=1020 263.4649658203125 5056.640625 264.2747802734375 3027.677490234375 310.2827453613281 4107.27587890625 334.22015380859375 3464.361083984375 340.4390563964844 5507.62841796875 344.11590576171875 6204.923828125 352.8712158203125 4460.85400390625 369.5629577636719 3880.1669921875 464.29925537109375 8585.541015625 468.3684387207031 5288.17041015625 480.2957763671875 7338.166015625 663.6780395507812 20790.5078125 663.7744140625 8801.88671875 674.4705200195312 11860.5810546875 691.6303100585938 8209.6025390625 722.3436279296875 3392.242431640625 817.1888427734375 3850.315673828125 904.4375 5307.11181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006676964 PEPMASS=464.300842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676964 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676964 SCANS=1320 135.5718231201172 46711.55859375 145.99868774414062 44849.34765625 152.42184448242188 54809.65234375 163.19012451171875 47776.375 165.9300537109375 141833.546875 165.98471069335938 44539.3125 165.99913024902344 67290.59375 166.01573181152344 47048.15625 168.80589294433594 56114.6484375 179.51380920410156 39421.89453125 206.55198669433594 42314.30859375 208.89964294433594 47869.0234375 220.4174346923828 47104.953125 241.8056640625 52870.6953125 249.13092041015625 46007.48046875 268.5176086425781 42720.28125 331.9266052246094 47505.859375 340.6163024902344 76190.0078125 366.65765380859375 50363.2890625 381.54302978515625 40543.7265625 382.27777099609375 86997.8984375 384.28924560546875 241616.6875 400.2857666015625 641969.5 402.1461181640625 56530.03515625 402.19305419921875 87410.9296875 402.216552734375 88339.15625 402.2418212890625 111829.6796875 402.3013916015625 5184470.0 402.37310791015625 110309.625 402.4092712402344 141974.375 417.50201416015625 46556.2421875 420.3119201660156 971040.8125 446.29144287109375 1294663.125 468.89996337890625 75817.265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676965 PEPMASS=929.608704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676965 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676965 SCANS=1318 340.62762451171875 5096.857421875 352.91552734375 5591.49853515625 364.2422180175781 3430.10546875 386.173095703125 5793.31005859375 391.2418518066406 3113.2783203125 439.4251403808594 4135.51318359375 468.8901062011719 5389.6416015625 474.94403076171875 4706.26953125 480.3618469238281 10994.6376953125 553.9004516601562 3827.170166015625 663.4297485351562 5334.0751953125 663.5472412109375 5173.12353515625 663.6992797851562 17756.8203125 663.8318481445312 7079.02197265625 674.92626953125 4417.33544921875 675.1919555664062 12588.447265625 691.7212524414062 6964.5595703125 707.0283813476562 3703.115478515625 718.19580078125 3586.32861328125 830.601806640625 3571.293212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006676966 PEPMASS=951.590271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Glycocholate_hydrate_sodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Glycocholate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676966 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676966 SCANS=1327 268.4764099121094 3428.246337890625 322.8741455078125 3457.79345703125 340.5911865234375 7258.869140625 368.5091247558594 4202.654296875 423.9366760253906 3728.139404296875 464.2333984375 6121.916015625 464.3013916015625 223444.71875 464.38763427734375 4967.33642578125 464.4350280761719 6555.986328125 464.5349426269531 4287.2763671875 538.6753540039062 3525.31396484375 663.7484130859375 12218.7265625 663.8247680664062 14218.68359375 663.9349365234375 9080.107421875 675.2169189453125 12310.21484375 853.8960571289062 6806.09765625 869.2438354492188 3642.245361328125 920.1909790039062 3942.260009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006676967 PEPMASS=432.310883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycolithocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycolithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=XBSQTYHEGZTYJE-OETIFKLTSA-N PUBMED=115245.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676967 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676967 SCANS=1394 106.90568542480469 5053.1005859375 117.29046630859375 5815.41259765625 123.86083984375 5116.931640625 134.46026611328125 5322.46533203125 136.306396484375 6211.02099609375 142.89341735839844 6646.42529296875 149.7253875732422 6545.93212890625 162.55685424804688 5419.8486328125 165.90444946289062 7739.302734375 165.93707275390625 14327.38671875 165.9729766845703 12285.1826171875 165.9847412109375 8734.7421875 197.76943969726562 5791.08935546875 198.49746704101562 6791.0205078125 212.42535400390625 6113.77099609375 323.4691467285156 5436.4873046875 340.5001525878906 10791.79296875 352.8639831542969 12490.6884765625 375.0249938964844 6012.64892578125 388.1990051269531 12271.4921875 388.2386474609375 17702.603515625 388.2680358886719 16093.33203125 388.32171630859375 727132.0625 388.3905334472656 23906.060546875 388.4209289550781 20183.033203125 388.47003173828125 11390.1982421875 388.4958801269531 7397.328125 389.4019470214844 5788.85595703125 414.3007507324219 35668.24609375 432.1687927246094 7004.91064453125 432.2153015136719 12278.0712890625 432.2475891113281 14291.4775390625 432.31146240234375 606856.5 432.3962097167969 17477.943359375 432.4296569824219 18981.248046875 432.4842224121094 8760.3984375 433.3155517578125 14538.90234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676968 PEPMASS=865.628479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycolithocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycolithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=XBSQTYHEGZTYJE-OETIFKLTSA-N PUBMED=115245.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676968 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676968 SCANS=1400 233.2326202392578 3178.892578125 244.20753479003906 3848.86572265625 247.62144470214844 3679.102783203125 276.1086730957031 3417.96044921875 285.8321838378906 3703.967529296875 317.8284912109375 3725.999267578125 338.94012451171875 4238.50830078125 340.50213623046875 7131.29541015625 358.70111083984375 3703.494140625 378.5386047363281 3265.46044921875 389.6737976074219 4612.8486328125 480.3092041015625 10104.0048828125 487.7476806640625 4931.9091796875 494.0826416015625 4256.8828125 537.8946533203125 4053.621826171875 606.8320922851562 3613.3037109375 663.7053833007812 6512.89697265625 663.8134155273438 16847.392578125 674.6983642578125 8429.8203125 691.649658203125 8624.0576171875 753.7987060546875 4313.17919921875 835.5267333984375 3471.362548828125 869.3418579101562 3894.12451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006676969 PEPMASS=887.609497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycolithocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycolithocholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=XBSQTYHEGZTYJE-OETIFKLTSA-N PUBMED=115245.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676969 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676969 SCANS=1407 263.5482177734375 4536.625 288.5849304199219 3586.742431640625 308.0997314453125 3715.578125 340.47979736328125 10098.853515625 388.32305908203125 4399.1826171875 412.9476623535156 3965.64794921875 414.8247985839844 3962.467041015625 429.8956604003906 4060.82177734375 432.167724609375 6525.90087890625 432.2184143066406 8322.30078125 432.2457580566406 10734.9892578125 432.3112487792969 408699.0 432.39093017578125 10283.3115234375 465.5806579589844 3289.533447265625 468.5318603515625 5175.4638671875 480.2839660644531 8077.8095703125 618.205322265625 4220.771484375 663.7396850585938 13084.0380859375 663.9295654296875 13320.376953125 664.0158081054688 5203.5888671875 674.6871948242188 13273.783203125 691.60302734375 7037.32373046875 696.5611572265625 3843.9072265625 711.06884765625 4293.626953125 749.6373901367188 3879.198974609375 861.607421875 3633.110107421875 875.025634765625 3511.7529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006676970 PEPMASS=432.311249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycolithocholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycolithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=XBSQTYHEGZTYJE-OETIFKLTSA-N PUBMED=115245.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676970 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676970 SCANS=1655 145.06256103515625 14605.7685546875 151.40750122070312 15191.3583984375 154.67752075195312 15095.9599609375 158.61404418945312 18133.01171875 160.7457733154297 15820.9833984375 165.9611358642578 31576.2578125 165.99746704101562 34066.90625 166.0337677001953 19212.501953125 194.89535522460938 18422.255859375 198.51339721679688 14555.4990234375 198.52447509765625 15825.748046875 199.4967498779297 17134.228515625 202.07994079589844 16663.029296875 208.3812713623047 18773.353515625 215.35812377929688 13564.3984375 272.67877197265625 15932.5166015625 276.177978515625 18000.8046875 312.0323181152344 16803.494140625 340.6756896972656 31857.11328125 352.8807678222656 25954.416015625 370.56463623046875 20907.880859375 386.3121337890625 20693.087890625 388.17138671875 46531.8984375 388.2183532714844 49959.125 388.2428283691406 54906.015625 388.2626647949219 55807.02734375 388.32208251953125 2785159.5 388.3896179199219 67543.09375 388.4240417480469 72638.0078125 388.4646301269531 42175.02734375 388.4959411621094 37566.76953125 388.5381774902344 22658.4140625 388.85723876953125 14825.71875 388.87921142578125 14943.9462890625 414.3009338378906 107702.46875 432.3117370605469 292433.125 433.31591796875 358400.40625 END IONS BEGIN IONS TITLE=CCMSLIB00006676971 PEPMASS=865.629822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycolithocholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycolithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=XBSQTYHEGZTYJE-OETIFKLTSA-N PUBMED=115245.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676971 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676971 SCANS=1660 226.6923370361328 3526.74951171875 228.99002075195312 3496.610595703125 250.4783172607422 3080.30029296875 324.3583068847656 3399.172607421875 333.74658203125 4232.5986328125 340.6647644042969 6207.53466796875 352.87896728515625 8460.060546875 371.8938903808594 3282.198974609375 402.0423278808594 4013.0078125 403.9252014160156 4184.81005859375 409.958984375 3374.936279296875 416.66119384765625 3503.8818359375 467.51873779296875 3806.28759765625 468.8655700683594 5839.73779296875 480.3069763183594 7503.6337890625 663.5987548828125 21018.041015625 663.8593139648438 4205.10107421875 675.1602172851562 8080.78564453125 691.6412353515625 7934.96337890625 695.620849609375 4213.333984375 765.0789184570312 3733.82568359375 783.7767333984375 3619.77001953125 878.2071533203125 3644.33447265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676972 PEPMASS=448.305328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676972 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676972 SCANS=1038 115.75299072265625 3345.67529296875 116.61970520019531 3382.197998046875 127.4982681274414 3380.72705078125 128.88601684570312 3654.283447265625 135.4434356689453 3226.723876953125 138.9114990234375 3787.35546875 144.27528381347656 3765.2138671875 145.49606323242188 3198.478759765625 149.00387573242188 3284.081298828125 154.10577392578125 3074.076416015625 165.87608337402344 6241.357421875 165.91598510742188 4348.048828125 165.9396209716797 9054.2822265625 165.95350646972656 5737.13623046875 165.97158813476562 4412.85595703125 182.40512084960938 3185.416748046875 197.49874877929688 4261.998046875 206.34091186523438 3858.198486328125 208.34498596191406 3860.55322265625 281.3537292480469 3706.520263671875 292.7033386230469 5125.46435546875 306.0302429199219 4017.4091796875 309.1001281738281 3911.32958984375 340.53033447265625 8064.0048828125 352.8864440917969 5146.16845703125 386.30987548828125 8066.35986328125 387.22723388671875 4497.94775390625 387.3094482421875 171271.28125 387.3774719238281 5031.4111328125 387.4093322753906 5658.1142578125 403.30413818359375 8123.23388671875 405.3198547363281 89576.4609375 431.302734375 10006.58203125 449.5213928222656 3819.004638671875 458.1369934082031 4041.57373046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676973 PEPMASS=897.618286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676973 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676973 SCANS=1042 237.24276733398438 4039.083984375 244.72145080566406 3860.62939453125 287.5555725097656 3643.726806640625 297.9426574707031 3562.554443359375 302.2373352050781 3358.37841796875 313.8985595703125 4647.31103515625 339.6258850097656 3756.373779296875 340.51776123046875 6335.33349609375 352.8627624511719 6473.2275390625 353.0694885253906 4252.5166015625 364.8209228515625 3836.80078125 448.3011474609375 3519.85791015625 468.7846374511719 5535.10546875 480.2794494628906 10681.0087890625 485.2399597167969 3370.68896484375 524.3823852539062 3646.85546875 524.4650268554688 3071.358154296875 586.5878295898438 4429.978515625 629.9007568359375 3702.8984375 663.7696533203125 19433.568359375 663.8849487304688 6118.275390625 669.4853515625 4571.666015625 675.0411987304688 12029.111328125 691.6036376953125 7265.81298828125 827.372314453125 3746.916748046875 854.1279296875 3708.93603515625 860.4156494140625 4050.572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006676974 PEPMASS=919.599243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676974 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676974 SCANS=1052 240.74908447265625 3787.2431640625 263.6936950683594 3988.625244140625 313.05059814453125 3391.57666015625 340.5162658691406 8511.0341796875 344.422119140625 3862.939453125 365.6439514160156 3472.7587890625 448.3065490722656 31907.318359375 468.7894592285156 5620.02978515625 470.3721618652344 3761.096435546875 480.3255615234375 9165.107421875 481.887451171875 4251.41796875 503.8893127441406 3907.639404296875 522.70947265625 3407.374755859375 663.3820190429688 7473.24560546875 663.4802856445312 11350.5556640625 663.6232299804688 8910.029296875 663.7229614257812 10881.0205078125 675.0604858398438 9499.4794921875 691.6578369140625 7157.44677734375 719.6270141601562 4325.79248046875 771.0359497070312 3488.0224609375 END IONS BEGIN IONS TITLE=CCMSLIB00006676975 PEPMASS=448.306122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676975 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676975 SCANS=1348 120.86184692382812 41154.140625 156.33819580078125 44201.9296875 158.93106079101562 40680.0390625 159.16065979003906 44279.4375 165.86489868164062 47374.31640625 165.9114532470703 101872.0859375 165.92001342773438 99856.296875 236.3273162841797 48391.46484375 252.1581573486328 42783.8984375 258.3964538574219 49161.4453125 317.2532043457031 57634.19921875 340.4355163574219 93557.734375 344.360107421875 50253.34765625 386.2174072265625 48995.97265625 386.3067626953125 1751127.125 402.1378173828125 48606.6875 404.3171691894531 897024.4375 429.0361633300781 43673.9375 430.2980041503906 131771.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006676976 PEPMASS=897.619446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676976 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676976 SCANS=1350 248.1369171142578 3083.614501953125 311.8349609375 3241.2314453125 340.4072265625 6905.2900390625 344.3751525878906 5479.0986328125 382.5228576660156 3909.34375 395.8034973144531 3354.353515625 441.47503662109375 4332.77685546875 468.7300720214844 6764.353515625 534.85986328125 3962.599609375 571.5658569335938 6153.76220703125 577.841796875 3943.064208984375 637.4375610351562 4284.7509765625 656.3212280273438 4117.95654296875 663.159423828125 4732.33349609375 663.3374633789062 18681.328125 663.4483032226562 8750.0849609375 674.9661865234375 13023.73828125 691.6112060546875 3910.958984375 706.9779663085938 3467.2705078125 742.2348022460938 3593.875 770.8368530273438 3786.6806640625 787.0474243164062 3932.979248046875 787.3519897460938 4276.1181640625 853.8169555664062 7885.66162109375 900.5734252929688 3892.18359375 904.5936279296875 3733.24658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676977 PEPMASS=919.600586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GlycoursodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GlycoursodeoxycholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=12310288.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676977 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676977 SCANS=1356 249.27377319335938 3707.817626953125 327.1236572265625 3761.607421875 336.1350402832031 4056.421875 340.4185791015625 8140.74169921875 340.8932189941406 3446.33056640625 341.6981506347656 3769.018798828125 344.3756103515625 5735.880859375 349.1371154785156 3452.4951171875 350.3526611328125 3624.052734375 352.9114990234375 5497.6142578125 389.8512268066406 3901.630126953125 428.4927978515625 3386.5947265625 428.7294921875 4725.0517578125 448.21087646484375 5145.626953125 448.3072814941406 101038.4765625 448.4219055175781 4821.26611328125 463.36456298828125 4083.6708984375 468.73150634765625 4951.55419921875 472.8462219238281 3991.31103515625 480.3458251953125 11381.7783203125 500.0771179199219 3474.037353515625 531.3744506835938 3986.948486328125 541.4801635742188 3428.866455078125 648.8583374023438 4441.33349609375 663.578857421875 16468.36328125 663.6818237304688 9102.220703125 663.7738647460938 4984.7998046875 674.974365234375 11665.2392578125 691.6971435546875 7039.9345703125 799.405517578125 3858.88671875 836.9999389648438 4367.55517578125 859.4895629882812 4385.8642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006676978 PEPMASS=331.200012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=0.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/GOLA-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=GOLA_N6_2_5-amino-5-carboxypentyl amino -2-oxoethyl lysine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=NC(CCCCNCC(=O)NCCCCC(N)C(O)=O)C(O)=O INCHI=InChI=1S/C14H28N4O5/c15-10(13(20)21)5-1-3-7-17-9-12(19)18-8-4-2-6-11(16)14(22)23/h10-11,17H,1-9,15-16H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=DHLXQJRATUXKKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676978 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676978 SCANS=85 91.16832733154297 2524.9375 91.17376708984375 1896.1015625 91.17638397216797 2968.22705078125 91.17782592773438 3254.04736328125 91.17903137207031 2881.590576171875 91.1801986694336 4278.48046875 91.18443298339844 5855.1513671875 91.18692016601562 6973.10791015625 91.19026947021484 6034.9072265625 91.192138671875 3556.00244140625 91.19361877441406 3159.189453125 91.19625091552734 3392.047119140625 91.1989974975586 8144.095703125 91.20206451416016 5844.87255859375 91.20407104492188 5564.46142578125 91.20565032958984 6528.9169921875 91.20829010009766 2630.571044921875 91.20972442626953 8376.2880859375 91.21237182617188 11405.1494140625 91.21526336669922 12372.9609375 91.2177505493164 5396.87353515625 91.22056579589844 3690.729736328125 91.22203063964844 4924.888671875 91.2238998413086 5902.56787109375 91.22570037841797 5364.54443359375 91.22689056396484 3635.42919921875 91.2300033569336 2186.286865234375 91.23735046386719 2523.640380859375 91.24612426757812 1765.9632568359375 91.24955749511719 3161.13427734375 91.25236511230469 3105.328857421875 91.2536392211914 2409.632568359375 91.25455474853516 2482.588623046875 91.25654602050781 2540.4287109375 91.26065826416016 2817.25244140625 91.26304626464844 5201.6513671875 91.26561737060547 4915.3955078125 91.27268981933594 3326.4931640625 91.27400970458984 3122.49560546875 91.27651977539062 2951.36328125 91.27904510498047 3335.647705078125 91.28026580810547 2658.3935546875 91.28134155273438 2218.845947265625 91.28565216064453 4067.03076171875 91.28641510009766 3879.367431640625 91.28826904296875 4839.4208984375 91.29109954833984 6226.0986328125 91.29361724853516 3448.577880859375 91.29804992675781 4522.94140625 91.30184936523438 4395.21484375 91.30484008789062 2195.086669921875 91.30628967285156 1813.842041015625 91.3072738647461 2055.180419921875 91.31348419189453 4938.41796875 91.31539154052734 2852.8046875 91.31631469726562 5018.81298828125 91.31893157958984 3113.881591796875 91.32341766357422 2416.554931640625 91.32714080810547 2781.323974609375 91.33602905273438 2246.0986328125 91.33863830566406 2965.192626953125 91.34040832519531 2086.201416015625 91.3418960571289 4251.341796875 91.34864044189453 3557.23486328125 91.36427307128906 2790.61328125 91.36724090576172 1961.7969970703125 91.37825012207031 1912.5013427734375 91.38954162597656 2255.788330078125 91.39257049560547 1726.129150390625 91.91602325439453 1760.6260986328125 91.99073028564453 1889.5174560546875 92.6587905883789 1836.9063720703125 93.05386352539062 1782.419677734375 95.6680679321289 1853.8897705078125 96.8330307006836 1774.9078369140625 96.93595123291016 2326.866943359375 98.4789047241211 2366.344482421875 100.21050262451172 2052.896484375 101.28997039794922 1885.8800048828125 102.88207244873047 2711.293701171875 103.03827667236328 1948.4635009765625 104.5877914428711 2050.968017578125 109.62755584716797 1946.843017578125 109.6783447265625 2212.053955078125 111.2775650024414 2359.2578125 116.46771240234375 2328.85400390625 117.6529541015625 2536.6611328125 120.6756362915039 2078.828125 121.43013763427734 1754.050537109375 122.5774154663086 1812.2918701171875 123.5693130493164 2064.3271484375 127.15428161621094 1809.793701171875 127.33602905273438 2132.17041015625 127.34768676757812 4206.3544921875 127.35295867919922 2472.801513671875 127.36006164550781 4036.841064453125 127.36524963378906 2640.664306640625 127.36749267578125 3329.234375 127.37190246582031 3985.556884765625 127.3738784790039 4717.4306640625 127.37775421142578 7085.68359375 127.38179779052734 3714.61083984375 127.38653564453125 4797.9755859375 127.38948822021484 11091.0537109375 127.39109802246094 5582.34912109375 127.39470672607422 7791.7900390625 127.39845275878906 3068.63427734375 127.40226745605469 4018.15478515625 127.40516662597656 2995.8955078125 127.40773010253906 4212.22216796875 127.41383361816406 3005.741943359375 127.41925048828125 2598.381591796875 127.43133544921875 3704.612548828125 127.4334487915039 1991.2969970703125 127.43626403808594 3853.39990234375 127.44735717773438 1901.876708984375 127.45504760742188 2710.8076171875 127.45758056640625 2342.366455078125 127.46106719970703 4404.68994140625 127.46466827392578 2559.791015625 127.46642303466797 2098.318359375 127.47025299072266 3259.704345703125 127.4730453491211 5694.5654296875 127.4777603149414 5648.01953125 127.48638916015625 3294.70703125 127.48925018310547 3763.06298828125 127.49400329589844 2996.146728515625 127.50304412841797 3409.81494140625 127.51221466064453 2544.6708984375 127.5149154663086 5089.3515625 127.51980590820312 2929.545166015625 127.53136444091797 2251.924560546875 127.57260131835938 2154.12353515625 130.73890686035156 1948.271728515625 131.46604919433594 2079.2998046875 131.47149658203125 4644.69873046875 133.46864318847656 2293.521240234375 136.8877410888672 2445.462890625 139.09921264648438 1750.3486328125 139.1221923828125 1942.650390625 141.40313720703125 2224.22900390625 144.0979461669922 1815.81494140625 148.47769165039062 1738.5330810546875 148.87997436523438 1968.875 150.63287353515625 2001.44091796875 157.70680236816406 3391.61865234375 159.20889282226562 1858.365478515625 166.1307373046875 1658.1107177734375 166.13441467285156 2273.247314453125 168.31076049804688 2835.47119140625 173.87110900878906 2599.44921875 173.87509155273438 1823.5408935546875 175.97117614746094 1998.5093994140625 177.19851684570312 2220.939208984375 178.91831970214844 1884.7646484375 190.21006774902344 3285.21240234375 190.24542236328125 2098.5234375 190.24664306640625 1998.4295654296875 190.2544403076172 4343.6103515625 190.26272583007812 7822.28173828125 190.26951599121094 6966.89697265625 190.2754364013672 5426.8544921875 190.2867889404297 12503.142578125 190.2925262451172 2863.9921875 190.29666137695312 5011.29296875 190.30284118652344 3394.14892578125 190.3067626953125 5876.896484375 190.31192016601562 3137.762451171875 190.31802368164062 3580.958740234375 190.32911682128906 2253.943359375 190.33880615234375 2208.4248046875 190.34609985351562 4522.6015625 190.35226440429688 3092.587158203125 190.36358642578125 4559.28955078125 190.36875915527344 2057.610595703125 190.3728790283203 2093.261474609375 190.37620544433594 1862.059326171875 190.3811492919922 3333.702880859375 190.39027404785156 2837.947265625 190.39883422851562 2435.9228515625 190.4069366455078 3140.798828125 190.41522216796875 4696.34130859375 190.42196655273438 4801.1875 190.4281005859375 4507.44970703125 190.4395294189453 8547.4794921875 190.44862365722656 3903.89208984375 190.45347595214844 3710.94921875 190.45785522460938 2529.65234375 190.4608917236328 2555.459228515625 190.46669006347656 3089.244140625 190.4750518798828 2826.386962890625 190.49179077148438 3362.275634765625 190.498291015625 4303.3291015625 190.50413513183594 3853.2294921875 190.51596069335938 5991.3447265625 190.5236358642578 3223.33251953125 190.531005859375 2898.183837890625 190.53758239746094 2491.978271484375 190.56893920898438 2716.231689453125 190.57472229003906 3214.333251953125 190.59226989746094 3888.200927734375 190.66680908203125 1576.222412109375 192.65452575683594 6216.02685546875 199.5088653564453 8047.52001953125 200.37588500976562 8030.41748046875 207.79177856445312 4623.65771484375 207.83502197265625 1889.6734619140625 214.6553955078125 2995.9599609375 228.6688690185547 2027.4315185546875 228.8022918701172 1973.92431640625 228.85804748535156 2152.409423828125 237.84243774414062 1898.72265625 241.01864624023438 2405.7880859375 246.38119506835938 2139.906494140625 250.38792419433594 2067.575439453125 262.9857482910156 5659.01904296875 270.77069091796875 1983.48193359375 271.6730041503906 9680.17578125 273.36578369140625 2072.1103515625 273.6119689941406 4594.7998046875 278.685791015625 2182.811767578125 280.97991943359375 2003.3359375 281.61627197265625 2250.0146484375 282.06317138671875 2203.753173828125 282.3423767089844 2776.35498046875 282.7411804199219 2512.65087890625 283.8643493652344 20216.521484375 314.4895935058594 2410.803955078125 314.50726318359375 2654.16796875 314.52276611328125 3507.60400390625 314.53948974609375 2490.42724609375 314.5640869140625 2959.123291015625 314.6540222167969 4183.38330078125 314.6603088378906 2410.581787109375 314.66900634765625 2177.561767578125 314.6845397949219 6112.49267578125 314.70196533203125 2290.71826171875 314.8002014160156 2535.351318359375 314.8468322753906 3364.160888671875 331.1983947753906 561393.25 331.3484802246094 2189.4755859375 341.2191162109375 2422.60009765625 341.2483215332031 2483.45361328125 341.2666931152344 4095.33203125 341.281005859375 6669.85791015625 341.290283203125 6948.01806640625 341.3001708984375 8261.4169921875 341.30889892578125 21097.6875 341.4179992675781 3700.431396484375 343.4773254394531 3131.83642578125 343.4917297363281 9783.4404296875 346.91162109375 2172.470458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676979 PEPMASS=269.247131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HeptadecanoicAcid_Margaric_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HeptadecanoicAcid_Margaric [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) INCHIAUX=KEMQGTRYUADPNZ-UHFFFAOYSA-N PUBMED=10465.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676979 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676979 SCANS=2040 73.25993347167969 2676.3740234375 73.67485809326172 4378.22705078125 73.67901611328125 3808.171875 73.68365478515625 5896.845703125 73.69161987304688 6316.23779296875 73.6983642578125 3945.64794921875 75.96656799316406 3060.81689453125 80.00253295898438 2867.191650390625 80.31181335449219 3554.90478515625 80.99258422851562 2874.723388671875 82.11422729492188 2920.379150390625 84.64665985107422 3009.279052734375 86.84806823730469 3104.8291015625 88.018798828125 2976.875732421875 126.22403717041016 3198.741943359375 133.50003051757812 3109.970703125 146.63116455078125 3574.7314453125 161.54074096679688 3396.240966796875 165.7667236328125 5643.1962890625 165.7852020263672 8801.716796875 165.80955505371094 8109.7265625 172.43304443359375 3440.185791015625 197.3470916748047 3258.674072265625 211.55517578125 3001.24169921875 215.7181854248047 3049.917724609375 216.60067749023438 2969.7392578125 221.48167419433594 3182.173583984375 237.34100341796875 3078.794677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006676980 PEPMASS=253.216248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HexadecenoicAcid_Palmitoleic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HexadecenoicAcid_Palmitoleic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHIAUX=SECPZKHBENQXJG-FPLPWBNLSA-N PUBMED=445638.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676980 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676980 SCANS=1854 56.6377067565918 2564.316162109375 58.577274322509766 4295.9892578125 59.15104675292969 2455.93115234375 61.293094635009766 3010.84521484375 62.58679962158203 2909.2548828125 66.10468292236328 2795.595703125 66.42839050292969 3028.37255859375 66.9212417602539 2799.0361328125 66.92953491210938 2900.175048828125 67.7454833984375 2865.70947265625 68.29676818847656 3111.75048828125 73.29976654052734 2824.712158203125 73.6797866821289 5301.87646484375 73.69005584716797 6815.671875 73.69709777832031 6110.44287109375 73.70462036132812 5951.2392578125 74.68633270263672 2960.54833984375 75.73912811279297 3237.260986328125 77.13282775878906 3356.964599609375 98.43971252441406 3369.728271484375 99.52040100097656 3186.6201171875 101.64646911621094 3012.482177734375 102.24710083007812 2812.419921875 109.07523345947266 3051.7333984375 110.25209045410156 3392.213134765625 112.87405395507812 3349.987060546875 112.97333526611328 3565.599365234375 132.11996459960938 3500.928466796875 156.6668243408203 3234.514404296875 159.46290588378906 3243.63037109375 165.75819396972656 2926.79931640625 165.80581665039062 9086.572265625 165.82176208496094 5270.92919921875 165.8479766845703 4656.1044921875 167.98487854003906 3536.34326171875 170.7527618408203 3165.428955078125 174.99497985839844 3394.21875 205.484619140625 3012.4150390625 206.8235321044922 4736.9306640625 211.2668914794922 2904.57470703125 220.30699157714844 3172.474853515625 253.21498107910156 4249.6533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006676981 PEPMASS=507.439362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HexadecenoicAcid_Palmitoleic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HexadecenoicAcid_Palmitoleic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHIAUX=SECPZKHBENQXJG-FPLPWBNLSA-N PUBMED=445638.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676981 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676981 SCANS=1860 128.83120727539062 3138.147216796875 131.2415771484375 3229.704345703125 143.65716552734375 2785.21826171875 144.75341796875 3058.2724609375 159.2756805419922 2617.035400390625 165.50717163085938 3349.84716796875 165.5908966064453 8712.244140625 165.60650634765625 7466.994140625 165.62474060058594 4267.810546875 165.6318817138672 3138.7314453125 165.68048095703125 3694.45263671875 196.58628845214844 3284.501708984375 197.27383422851562 3282.220947265625 214.41787719726562 4084.948974609375 251.62173461914062 3041.220703125 255.79052734375 3451.26220703125 268.2871398925781 3454.860595703125 320.673583984375 3349.80908203125 326.56256103515625 3525.83203125 326.73095703125 3477.36328125 338.64276123046875 5811.71630859375 341.9151916503906 3255.19189453125 352.181640625 5509.1396484375 393.17584228515625 3100.37890625 465.3772888183594 8291.0927734375 475.00518798828125 6345.72802734375 476.8094177246094 3441.611083984375 495.4131164550781 3503.795166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006676982 PEPMASS=255.231949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HexcadecanoicAcid_Palmitic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HexcadecanoicAcid_Palmitic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=985.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676982 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676982 SCANS=1966 60.06941604614258 2963.06591796875 60.368106842041016 2981.9482421875 67.48844909667969 2950.53076171875 73.11286926269531 2802.028076171875 73.7109603881836 5558.51708984375 73.7224349975586 3808.813232421875 73.75768280029297 3525.296142578125 75.08793640136719 3069.92626953125 82.08784484863281 2962.67578125 84.7578353881836 3406.9765625 85.2948226928711 3202.909912109375 88.62669372558594 3028.317626953125 97.48673248291016 3172.24267578125 103.56005096435547 3409.79150390625 141.06640625 3568.157958984375 141.09483337402344 3427.906005859375 144.6063232421875 2759.821533203125 146.2814483642578 3406.852783203125 154.423583984375 3078.80810546875 157.84986877441406 3082.810302734375 165.8419647216797 7777.728515625 165.86219787597656 7498.560546875 165.87847900390625 4957.81298828125 165.904541015625 5132.6083984375 165.91859436035156 3943.605712890625 165.9585418701172 4270.70263671875 167.20892333984375 3180.140625 191.59201049804688 3214.372802734375 206.83111572265625 4268.87646484375 233.55255126953125 3347.0283203125 255.1712188720703 3054.3359375 263.5319519042969 3108.83056640625 269.66534423828125 3411.54833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676983 PEPMASS=511.471069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HexcadecanoicAcid_Palmitic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HexcadecanoicAcid_Palmitic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=985.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676983 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676983 SCANS=1968 133.6071014404297 3205.893310546875 165.79518127441406 7184.06640625 165.8091278076172 5799.12255859375 165.82452392578125 7208.0439453125 165.84512329101562 6744.08056640625 165.86044311523438 4955.91552734375 174.96188354492188 3557.201416015625 214.4628143310547 3230.86865234375 279.8538818359375 3482.178955078125 299.13702392578125 3199.686767578125 299.33880615234375 3658.762451171875 305.6075134277344 4731.44677734375 338.64453125 7216.689453125 341.8918151855469 5863.9873046875 352.2232360839844 4748.12353515625 389.1399230957031 4491.15283203125 465.35736083984375 8361.8984375 474.9945068359375 4079.44970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006676984 PEPMASS=178.050476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676984 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676984 SCANS=542 54.40351486206055 3725.638916015625 59.28289794921875 3438.741943359375 66.7961654663086 3227.228515625 71.957275390625 3469.803466796875 73.72490692138672 8719.248046875 73.72872924804688 5825.2353515625 75.92103576660156 4155.56787109375 77.03981018066406 62935.5078125 77.07443237304688 3291.8818359375 84.6458511352539 2932.7490234375 93.03575134277344 4572.2470703125 95.14936065673828 3330.81884765625 96.87957000732422 3288.985595703125 102.03504943847656 69257.9453125 104.28089904785156 3801.15478515625 106.50526428222656 4052.778076171875 110.54125213623047 5297.72900390625 112.99336242675781 4748.2578125 120.85299682617188 5287.07275390625 121.02986907958984 5264.62890625 121.12701416015625 3874.108642578125 121.15010833740234 4302.74365234375 121.38929748535156 3676.6298828125 121.48904418945312 3583.673583984375 121.86299133300781 4092.208251953125 121.87379455566406 3980.290283203125 122.33306121826172 4450.19580078125 122.34244537353516 5238.42431640625 122.36457824707031 3383.242431640625 122.70156860351562 5188.86279296875 122.99205017089844 5144.32080078125 123.01436614990234 5366.3466796875 123.22840881347656 4669.5224609375 123.2453842163086 4631.21630859375 123.74962615966797 3374.31396484375 123.90267944335938 3716.551025390625 123.96980285644531 5209.0478515625 123.98050689697266 4730.72265625 123.99419403076172 4326.10107421875 124.29859924316406 3141.619873046875 124.49937438964844 5172.5478515625 124.51077270507812 4244.58642578125 124.54741668701172 3711.466552734375 124.78697204589844 4443.44140625 124.79988098144531 3961.921875 124.92704772949219 4808.318359375 125.15946197509766 7678.56298828125 125.16990661621094 4692.76806640625 125.28048706054688 3891.043701171875 125.33538818359375 4347.97314453125 125.44803619384766 4441.4599609375 125.47782897949219 3367.81689453125 125.5030746459961 4203.66162109375 125.6501235961914 3462.5693359375 125.66878509521484 3878.289794921875 125.69890594482422 4043.110595703125 125.82097625732422 4140.0654296875 125.85262298583984 3860.387451171875 126.02448272705078 5742.2958984375 126.25382232666016 4472.3515625 126.2662124633789 4625.68798828125 126.30492401123047 5953.18212890625 126.31566619873047 4867.31689453125 126.38253784179688 3862.07470703125 126.40907287597656 4039.062255859375 126.4336929321289 4494.1337890625 126.43851470947266 4183.8681640625 126.48698425292969 6071.06201171875 126.49730682373047 7783.1005859375 126.63353729248047 5096.875 126.64666748046875 6329.0849609375 126.65575408935547 4318.57568359375 126.66666412353516 4223.2587890625 126.68553924560547 3667.32373046875 126.72444152832031 4456.91357421875 126.75360870361328 3426.52587890625 126.77349853515625 3805.302001953125 126.82098388671875 5401.63232421875 126.85492706298828 5866.75732421875 126.86595916748047 3928.388671875 126.89254760742188 4660.99462890625 126.92012023925781 6765.1806640625 126.99169921875 4135.27734375 127.01376342773438 3894.131103515625 127.05989837646484 3651.13330078125 127.07551574707031 4375.9267578125 127.14403533935547 5496.40771484375 127.15928649902344 6496.32470703125 127.1713638305664 7282.21826171875 127.20977020263672 3996.202392578125 127.21912384033203 4556.578125 127.25180053710938 9014.5068359375 127.27139282226562 7355.80029296875 127.29669189453125 3714.800048828125 127.30863189697266 4994.21533203125 127.33323669433594 13415.6982421875 127.4102783203125 4349.39892578125 127.44722747802734 3829.74267578125 127.52041625976562 8760.8857421875 127.60184478759766 6990.853515625 127.61703491210938 5221.787109375 127.63568878173828 10069.3623046875 127.6610336303711 4604.57958984375 127.73857879638672 4764.90283203125 127.78893280029297 11024.5830078125 127.80618286132812 9714.5205078125 127.88230895996094 14320.6162109375 127.90300750732422 9815.8857421875 127.92579650878906 6005.56640625 127.9455337524414 5203.4140625 127.95278930664062 4042.812255859375 127.9777603149414 12583.109375 128.01580810546875 10220.1201171875 128.0293426513672 9668.2158203125 128.0582275390625 6771.50927734375 128.06561279296875 6954.74462890625 128.07559204101562 5796.96826171875 128.09397888183594 8023.02783203125 128.12779235839844 10774.6875 128.1431884765625 5446.01513671875 128.16119384765625 10315.9228515625 128.17083740234375 9639.9833984375 128.20101928710938 8922.703125 128.247802734375 11885.3310546875 128.2588653564453 5026.26611328125 128.2964630126953 6384.36328125 128.30520629882812 5857.9609375 128.3271484375 4588.21923828125 128.33888244628906 4510.30712890625 128.39089965820312 5083.13916015625 128.4137725830078 6158.0732421875 128.42657470703125 5052.86572265625 128.44540405273438 4825.0498046875 128.4566650390625 6065.14501953125 128.47158813476562 4129.88330078125 128.48886108398438 10083.5322265625 128.52377319335938 4745.1279296875 128.5352020263672 5456.2724609375 128.5425567626953 5266.83056640625 128.57374572753906 7428.45361328125 128.5916290283203 9147.244140625 128.6058807373047 4013.98046875 128.66595458984375 5704.404296875 128.743896484375 4843.17236328125 128.75511169433594 5987.0458984375 128.786865234375 5385.6484375 128.80691528320312 10462.255859375 128.81761169433594 10763.298828125 128.95138549804688 7291.17431640625 128.9623260498047 4669.63671875 128.9817657470703 4209.75390625 129.07711791992188 4809.06591796875 129.19183349609375 4842.25830078125 129.2764892578125 4797.6259765625 129.36573791503906 6924.4970703125 129.3748779296875 6724.65966796875 129.43861389160156 6209.7080078125 129.44642639160156 6585.6796875 129.46815490722656 4288.37158203125 129.50587463378906 5178.04052734375 129.5478057861328 4414.4560546875 129.63568115234375 4646.87451171875 129.6679229736328 4572.89892578125 129.79505920410156 4056.12744140625 129.85218811035156 5554.29541015625 130.00701904296875 7108.52734375 130.01779174804688 9640.0673828125 130.06515502929688 4247.70849609375 130.29898071289062 4477.48779296875 130.3966827392578 5799.95166015625 130.53170776367188 4056.569091796875 130.68368530273438 4766.90576171875 130.7111358642578 4759.90869140625 130.7927703857422 6246.62353515625 131.06304931640625 4713.720703125 131.5072479248047 5037.38037109375 131.93983459472656 5215.6103515625 132.04563903808594 10127.4189453125 133.12989807128906 5781.00830078125 133.1483154296875 7601.8408203125 133.15673828125 5660.841796875 133.17550659179688 4989.15576171875 133.2981414794922 6406.14697265625 133.30731201171875 9077.3564453125 133.31460571289062 8273.7763671875 133.325927734375 14786.1396484375 133.33326721191406 14716.669921875 133.36343383789062 5383.26416015625 133.3708953857422 7475.4560546875 133.59898376464844 5539.18798828125 133.60997009277344 9401.1630859375 133.61865234375 13130.2451171875 133.62791442871094 7179.57763671875 133.6377716064453 10113.1201171875 133.68914794921875 6187.85693359375 133.6982421875 8123.80712890625 133.70724487304688 7818.84423828125 133.71580505371094 4741.2314453125 133.78216552734375 10760.9501953125 133.79116821289062 10238.6220703125 133.8196258544922 10145.37890625 133.8241424560547 7237.8154296875 133.8473358154297 11823.349609375 133.8949737548828 19166.36328125 133.90365600585938 22823.322265625 133.9130096435547 14918.6123046875 133.92735290527344 12951.0009765625 133.9314422607422 5833.69580078125 133.93711853027344 10138.65234375 133.94247436523438 9703.0654296875 133.9501495361328 20134.708984375 133.9602813720703 20326.267578125 133.96365356445312 10934.982421875 133.96958923339844 10155.357421875 133.97384643554688 8461.6845703125 133.97886657714844 12323.8671875 133.9834747314453 14177.8427734375 133.98828125 16843.275390625 133.9931640625 17244.861328125 133.99658203125 8770.86328125 134.00294494628906 27501.853515625 134.00616455078125 23625.552734375 134.01145935058594 22816.5 134.01683044433594 36537.55859375 134.0259246826172 29316.833984375 134.03109741210938 18441.841796875 134.0353240966797 49977.52734375 134.06117248535156 5657117.5 134.07460021972656 105524.296875 134.081787109375 54600.8359375 134.09133911132812 58302.953125 134.10079956054688 32442.94921875 134.1100616455078 26087.826171875 134.1155548095703 16322.3935546875 134.1196746826172 27274.53125 134.12452697753906 30892.4765625 134.13392639160156 16524.203125 134.1383056640625 20674.43359375 134.14759826660156 12666.4248046875 134.15296936035156 22635.96875 134.16664123535156 22775.830078125 134.17596435546875 22824.982421875 134.18994140625 11590.671875 134.1942901611328 7561.3525390625 134.20950317382812 17531.671875 134.222900390625 21409.0078125 134.23236083984375 19601.119140625 134.2461700439453 12379.0322265625 134.25042724609375 6205.35009765625 134.26077270507812 11315.9521484375 134.29449462890625 6207.80712890625 134.3033905029297 6660.03857421875 134.307373046875 8848.734375 134.32652282714844 8659.349609375 134.3363037109375 13917.3759765625 134.34457397460938 9055.4951171875 134.3843231201172 5624.36962890625 134.391845703125 8387.7802734375 134.4134521484375 10296.4248046875 134.43116760253906 9847.9501953125 134.43856811523438 4506.8046875 134.4868927001953 6329.09765625 134.49078369140625 5853.2138671875 134.5001678466797 7196.23193359375 134.5099334716797 7111.2802734375 134.51962280273438 12350.3984375 134.52792358398438 4649.0576171875 134.7940216064453 18128.521484375 134.81076049804688 22027.130859375 134.82650756835938 5498.0302734375 134.87139892578125 4462.56591796875 134.97682189941406 4898.87109375 134.9971160888672 7786.3017578125 135.00643920898438 7750.45556640625 135.01573181152344 6625.408203125 135.21592712402344 5962.1806640625 135.35450744628906 5040.79541015625 135.48605346679688 5601.8212890625 135.7719268798828 4816.830078125 136.8159637451172 4361.19384765625 137.27178955078125 5464.17236328125 137.45513916015625 7376.1337890625 137.53668212890625 5885.39501953125 137.54762268066406 7599.88232421875 137.88015747070312 4017.124755859375 137.88658142089844 3720.81103515625 137.9263153076172 6259.5712890625 137.94747924804688 6725.7197265625 138.1078338623047 5794.72412109375 138.15554809570312 4115.8623046875 138.2881622314453 6264.02001953125 138.30198669433594 12685.8203125 138.35592651367188 4060.4931640625 138.48416137695312 6915.6962890625 138.65635681152344 7282.78857421875 138.77734375 4159.90673828125 138.80747985839844 5445.71533203125 138.8184051513672 5784.41357421875 138.86488342285156 7170.658203125 138.88131713867188 5006.47705078125 138.9043426513672 4900.91943359375 138.91744995117188 6507.30126953125 138.97628784179688 5724.20361328125 139.0101318359375 6171.080078125 139.02587890625 9533.53125 139.12115478515625 5269.9091796875 139.1318359375 5450.37939453125 139.1635284423828 4743.11767578125 139.20260620117188 5202.18310546875 139.2217254638672 4482.52197265625 139.3299102783203 4908.21533203125 139.46163940429688 5770.990234375 139.49575805664062 7979.0166015625 139.5382080078125 4938.1943359375 139.59616088867188 5050.28271484375 139.63343811035156 10887.138671875 139.64697265625 10081.4296875 139.70437622070312 7549.5537109375 139.8603057861328 4530.3212890625 139.87490844726562 8164.8916015625 139.8896942138672 7237.669921875 139.93948364257812 5083.18603515625 140.00270080566406 8335.8232421875 140.0472412109375 6826.94091796875 140.08177185058594 6124.85888671875 140.17047119140625 5572.7744140625 140.22157287597656 5462.51953125 140.23406982421875 4648.32421875 140.27867126464844 10863.626953125 140.33941650390625 11614.4423828125 140.36671447753906 11277.2060546875 140.40797424316406 7598.419921875 140.4218292236328 8865.4833984375 140.4496612548828 6598.49951171875 140.48434448242188 8890.193359375 140.5253448486328 8781.4951171875 140.55044555664062 12303.3916015625 140.5892333984375 11908.7939453125 140.64231872558594 4210.23193359375 140.6709442138672 8371.9453125 140.69618225097656 13069.9130859375 140.70672607421875 11481.1025390625 140.7377166748047 4150.8603515625 140.78453063964844 9315.6552734375 140.7958221435547 10191.3740234375 140.81301879882812 9954.376953125 140.83314514160156 6504.95751953125 140.8443603515625 5986.41259765625 140.95628356933594 7204.82958984375 140.9773406982422 9096.896484375 140.98721313476562 8743.4580078125 141.00393676757812 7094.451171875 141.02578735351562 7205.03076171875 141.1201629638672 6499.76953125 141.2064971923828 4293.6767578125 141.33193969726562 14887.0400390625 141.40184020996094 7135.31396484375 141.41476440429688 6542.0634765625 141.43841552734375 9028.21875 141.4588623046875 4982.26904296875 141.47178649902344 4685.15625 141.5211639404297 7114.796875 141.5359649658203 6333.0419921875 141.55712890625 4084.275390625 141.57150268554688 5453.5869140625 141.7389373779297 3860.444091796875 141.74972534179688 4022.965576171875 141.8179473876953 8398.9267578125 141.8267364501953 8422.5849609375 141.8478240966797 4435.751953125 141.8913116455078 4356.287109375 141.92727661132812 8059.0283203125 141.96563720703125 6034.77294921875 142.0352020263672 5148.1201171875 142.12692260742188 6023.9287109375 142.1419219970703 6594.60498046875 142.17311096191406 6787.44677734375 142.21852111816406 5378.42138671875 142.23623657226562 4619.31298828125 142.32980346679688 6698.490234375 142.42623901367188 7729.09228515625 142.4511260986328 5925.45068359375 142.5071258544922 6443.22216796875 142.5380096435547 4068.86181640625 142.54908752441406 4966.94189453125 142.5644989013672 5381.69140625 142.60675048828125 6305.58984375 142.62525939941406 6979.02294921875 142.89886474609375 5855.9521484375 142.9204559326172 4480.0966796875 143.06886291503906 5017.16357421875 143.08212280273438 6189.9091796875 143.10813903808594 5826.5107421875 143.1400909423828 4602.1015625 143.52137756347656 6436.9521484375 143.57676696777344 5069.65576171875 143.6015625 4697.900390625 143.74021911621094 4631.99951171875 143.9423828125 4267.4208984375 143.99703979492188 6101.30126953125 144.233154296875 5136.86865234375 144.33615112304688 4048.75927734375 144.36122131347656 4202.95263671875 144.37338256835938 4445.341796875 144.40394592285156 5930.5341796875 144.43992614746094 4320.02734375 144.73614501953125 4372.88330078125 144.76902770996094 5593.03271484375 145.44390869140625 5004.68505859375 145.70594787597656 4363.2880859375 145.7461395263672 4502.8818359375 146.1110076904297 4178.64599609375 146.36083984375 4858.37060546875 146.6705780029297 4913.830078125 146.67897033691406 5165.38525390625 146.947509765625 4309.86279296875 148.0406494140625 30271.884765625 149.96017456054688 4567.0322265625 151.07968139648438 4851.09375 152.88307189941406 4884.32861328125 160.0404052734375 28916.431640625 161.21728515625 4533.04443359375 161.62823486328125 5383.1953125 165.88125610351562 11920.337890625 165.89346313476562 6473.57421875 178.05079650878906 54731.15234375 END IONS BEGIN IONS TITLE=CCMSLIB00006676985 PEPMASS=357.108398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676985 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676985 SCANS=552 91.9978256225586 3647.559814453125 92.87489318847656 3301.57470703125 96.85254669189453 3483.886962890625 101.2596664428711 2974.8076171875 103.03282928466797 3162.022216796875 113.00215911865234 3319.091552734375 120.61475372314453 3566.47216796875 124.96530151367188 3653.89990234375 144.544189453125 3999.70751953125 146.66224670410156 3394.68408203125 147.90235900878906 4750.64111328125 152.99420166015625 4114.875 165.89849853515625 4098.546875 165.91024780273438 6886.619140625 165.92572021484375 9090.0400390625 165.967529296875 5866.08642578125 197.178955078125 3683.808837890625 198.67819213867188 3479.405517578125 206.52650451660156 4064.178955078125 231.6310272216797 3582.365478515625 237.98829650878906 3752.728759765625 292.6309814453125 3593.746826171875 339.75531005859375 5124.01513671875 343.7395935058594 4350.73779296875 360.0001220703125 4301.41162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676986 PEPMASS=379.090454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676986 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676986 SCANS=547 96.43787384033203 3380.548095703125 99.63832092285156 3193.3349609375 100.89803314208984 3273.425048828125 112.57817077636719 3960.873291015625 122.07492065429688 3416.634033203125 126.23925018310547 3831.822021484375 133.0469512939453 5446.03466796875 134.06114196777344 113138.15625 140.7698974609375 4415.92724609375 144.69921875 3876.1552734375 158.18637084960938 3526.551513671875 158.71585083007812 3308.46337890625 165.84799194335938 3934.65478515625 165.88351440429688 4554.07861328125 165.8991241455078 6334.83056640625 165.9289093017578 8445.7958984375 172.44839477539062 4209.05517578125 172.46485900878906 5653.45654296875 176.89169311523438 4625.767578125 176.9091339111328 4046.978515625 176.9266815185547 6612.345703125 176.93783569335938 5866.69189453125 177.41102600097656 4896.36083984375 177.42173767089844 3187.551025390625 177.78118896484375 4237.8046875 177.79690551757812 6795.6201171875 177.96075439453125 10825.2861328125 177.9753875732422 13769.7236328125 177.98818969726562 9663.9599609375 178.0113067626953 11159.470703125 178.0260772705078 32677.75390625 178.05076599121094 1584137.75 178.07093811035156 37785.28515625 178.0970916748047 21246.671875 178.11083984375 9240.7060546875 178.1220703125 7914.5087890625 178.13134765625 6633.0078125 178.13858032226562 5445.11328125 178.1490020751953 9936.6767578125 178.1616973876953 11006.0244140625 178.17568969726562 8151.890625 178.2190704345703 9800.5751953125 178.31256103515625 5206.1181640625 178.3285675048828 3878.628173828125 178.34786987304688 6071.7265625 178.4501953125 3904.103271484375 178.61195373535156 3410.051513671875 178.6171875 3287.785400390625 178.6826934814453 5216.505859375 178.72470092773438 8241.8505859375 178.7646484375 5220.84619140625 178.86764526367188 4665.92333984375 179.17909240722656 3912.340576171875 179.20053100585938 8676.013671875 179.22503662109375 4684.78759765625 183.26449584960938 4961.51513671875 183.29380798339844 4407.78271484375 183.66929626464844 4979.90087890625 183.89773559570312 4112.18212890625 183.93435668945312 3513.802001953125 183.9497528076172 4016.311767578125 183.9868927001953 3890.21728515625 184.23675537109375 3833.763671875 184.56396484375 4252.482421875 184.71832275390625 4668.47119140625 184.7310333251953 5072.1142578125 184.8267364501953 4270.89453125 185.02064514160156 4827.46728515625 185.4158935546875 4083.5732421875 187.71044921875 3512.736328125 188.996826171875 3833.277587890625 200.03297424316406 12549.240234375 201.00994873046875 4407.06494140625 202.10411071777344 5215.7958984375 218.0299072265625 10618.162109375 239.33155822753906 3902.1181640625 263.1845703125 4136.408203125 324.0161437988281 3474.727294921875 335.0882263183594 7023.6279296875 339.7204895019531 7207.6787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006676987 PEPMASS=178.050888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676987 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676987 SCANS=586 51.44676208496094 3816.81005859375 51.799034118652344 3134.4267578125 56.20671463012695 3100.93017578125 56.2303581237793 4107.04736328125 63.30177307128906 3633.1123046875 68.97615051269531 3668.082275390625 69.74966430664062 3806.851806640625 70.72710418701172 3551.177734375 72.26766967773438 4642.56396484375 73.71009826660156 5005.60205078125 73.71519470214844 4190.29638671875 73.7201919555664 4761.2177734375 73.72842407226562 5944.4521484375 73.73252868652344 5664.5703125 74.66348266601562 3913.96826171875 77.0400390625 77446.7421875 97.44074249267578 3819.46923828125 99.24630737304688 3923.039794921875 102.03534698486328 86385.8125 102.30738067626953 3914.335205078125 102.5934066772461 3772.735595703125 105.81761169433594 3844.176513671875 108.26884460449219 3775.851318359375 109.48570251464844 3734.5205078125 109.6383285522461 3567.22119140625 111.41973876953125 3890.166015625 111.67671203613281 3805.50537109375 112.99874114990234 4175.576171875 113.01419067382812 4952.48486328125 117.74905395507812 3616.8154296875 117.79197692871094 3896.21875 117.84171295166016 3572.948486328125 118.34696960449219 5040.25537109375 118.41366577148438 5614.57275390625 118.4645767211914 4319.6064453125 118.96067810058594 3505.5068359375 118.98936462402344 4048.130126953125 119.00336456298828 4128.19189453125 119.22342681884766 3477.8798828125 119.53289794921875 4250.5205078125 119.66893005371094 3659.15234375 119.69342803955078 3491.367919921875 119.70116424560547 3958.007080078125 119.8224105834961 4446.216796875 120.03763580322266 3927.327392578125 120.04560089111328 4615.220703125 120.11974334716797 4388.74560546875 120.30148315429688 3661.24951171875 120.45592498779297 5262.33642578125 120.69104766845703 4942.7294921875 120.8335189819336 5500.1328125 121.0110092163086 5236.28369140625 121.02928161621094 5127.5888671875 121.04117584228516 4255.2890625 121.05610656738281 3733.8759765625 121.06786346435547 3612.9814453125 121.21493530273438 4010.71923828125 121.2882080078125 4833.56640625 121.31249237060547 4437.16064453125 121.3425521850586 3707.5302734375 121.50439453125 4754.689453125 121.63338470458984 3959.262451171875 121.6894302368164 3972.560546875 121.80074310302734 4069.57958984375 121.85115814208984 5393.494140625 121.88311004638672 5062.7958984375 121.89794158935547 5338.3154296875 121.95303344726562 3953.89208984375 122.06717681884766 4579.7373046875 122.07672119140625 5440.53369140625 122.10645294189453 5319.33984375 122.23820495605469 4573.767578125 122.34262084960938 4054.320068359375 122.65065002441406 5104.634765625 122.68569946289062 3232.3720703125 122.69134521484375 3443.882568359375 122.7950439453125 5064.1435546875 122.95425415039062 4319.30712890625 123.06114959716797 4949.70751953125 123.07247161865234 3699.3427734375 123.08594512939453 3291.344970703125 123.09257507324219 3708.467041015625 123.18135833740234 4941.0693359375 123.20399475097656 3655.425537109375 123.31644439697266 4736.94091796875 123.35942840576172 3382.010498046875 123.36924743652344 4699.5986328125 123.40580749511719 3883.63134765625 123.55399322509766 4462.931640625 123.5969467163086 4778.0029296875 123.63101959228516 7542.6455078125 123.76891326904297 4395.65869140625 123.78083801269531 7143.8798828125 123.78805541992188 5911.38037109375 123.9337387084961 4132.26220703125 123.94499969482422 4697.44482421875 124.0006332397461 5622.11962890625 124.01103210449219 5916.779296875 124.07630920410156 4816.98046875 124.1264419555664 8500.220703125 124.13912200927734 10491.1953125 124.162353515625 4069.626708984375 124.2208023071289 8172.91162109375 124.24091339111328 3243.541015625 124.24727630615234 3951.55419921875 124.2720718383789 6132.18603515625 124.3134765625 4881.39111328125 124.32766723632812 3936.14404296875 124.33905792236328 4978.36865234375 124.37101745605469 4934.8564453125 124.37726593017578 4906.50732421875 124.38894653320312 6044.62890625 124.45032501220703 6906.83740234375 124.45755004882812 6257.86083984375 124.47040557861328 6017.359375 124.5030517578125 9826.197265625 124.5162582397461 6664.0673828125 124.53504943847656 3528.837890625 124.57445526123047 3961.108642578125 124.59164428710938 4498.11279296875 124.64336395263672 4588.0380859375 124.65069580078125 4986.32861328125 124.72901916503906 9367.2373046875 124.77151489257812 6682.43896484375 124.78687286376953 7119.63427734375 124.91709899902344 6816.61474609375 124.93421936035156 6369.794921875 124.94952392578125 5172.3408203125 124.98347473144531 7598.5146484375 125.03382873535156 4250.01171875 125.04783630371094 5540.53955078125 125.07583618164062 6133.35546875 125.10025787353516 4547.65869140625 125.1201171875 6750.71875 125.13141632080078 3173.1416015625 125.151611328125 6937.31591796875 125.16817474365234 9801.623046875 125.18482971191406 11950.4462890625 125.19865417480469 14503.5224609375 125.2596206665039 7370.00048828125 125.26493072509766 7497.005859375 125.28128814697266 9749.59375 125.29183197021484 10014.1845703125 125.32211303710938 5488.029296875 125.34724426269531 9944.9716796875 125.36140441894531 7874.15380859375 125.39522552490234 12451.3759765625 125.40457153320312 13093.68359375 125.432373046875 6641.4814453125 125.45700073242188 3825.383544921875 125.46841430664062 6448.3154296875 125.52506256103516 5224.75146484375 125.59769439697266 12422.7001953125 125.6022720336914 12682.697265625 125.62680053710938 16430.533203125 125.66817474365234 8629.87109375 125.68311309814453 11376.3740234375 125.69253540039062 9885.052734375 125.71720886230469 17277.5859375 125.75959777832031 8400.109375 125.83124542236328 3952.7109375 125.83454895019531 3838.9990234375 125.88410949707031 8427.271484375 125.90087127685547 4932.8994140625 125.97352600097656 14762.7880859375 126.00801849365234 15395.6171875 126.0455322265625 9917.4384765625 126.06700897216797 9914.4658203125 126.07196044921875 10146.6943359375 126.14585876464844 6589.38671875 126.15602111816406 6772.97998046875 126.18365478515625 5926.0 126.19381713867188 7178.39111328125 126.25650787353516 8855.607421875 126.26435089111328 8395.2373046875 126.30064392089844 13705.9501953125 126.33899688720703 9757.8125 126.36742401123047 6382.9287109375 126.38086700439453 5442.25048828125 126.42047882080078 5003.5224609375 126.44353485107422 10661.380859375 126.47359466552734 4101.001953125 126.48793029785156 4379.88671875 126.5079116821289 10069.4443359375 126.5209732055664 8700.6142578125 126.54297637939453 8631.3427734375 126.54912567138672 9144.5283203125 126.56906127929688 5060.4638671875 126.57957458496094 4000.708251953125 126.60633850097656 10781.50390625 126.66339111328125 10727.9013671875 126.69723510742188 6886.1435546875 126.71839904785156 13064.896484375 126.76825714111328 11349.091796875 126.79875946044922 9744.21875 126.8173599243164 6040.68115234375 126.8513412475586 9460.2744140625 126.93136596679688 8446.8671875 126.94232940673828 6512.64208984375 126.96746063232422 7752.19140625 126.99414825439453 5320.611328125 127.03910827636719 4824.21044921875 127.07603454589844 7871.11474609375 127.08476257324219 7450.654296875 127.10330963134766 6764.27734375 127.16444396972656 5889.5361328125 127.17569732666016 9050.9912109375 127.2061538696289 4175.00830078125 127.21746826171875 7468.9287109375 127.29235076904297 6471.001953125 127.34964752197266 5705.3193359375 127.36079406738281 6860.98193359375 127.37262725830078 7211.3115234375 127.4167709350586 3781.926025390625 127.47528076171875 8702.77734375 127.48822021484375 5553.57080078125 127.50752258300781 3953.91357421875 127.60530090332031 5811.5234375 127.72457885742188 5648.45703125 127.8896713256836 8707.685546875 127.90538024902344 9613.4853515625 127.92814636230469 9287.3173828125 127.93968963623047 5750.8974609375 127.9534912109375 9056.8544921875 127.96651458740234 6245.29443359375 128.01014709472656 4095.022705078125 128.034423828125 5583.8505859375 128.04443359375 5910.35888671875 128.13523864746094 6257.197265625 128.2583465576172 4823.6083984375 128.37396240234375 8578.91796875 128.38821411132812 5482.0205078125 128.39710998535156 5222.7978515625 128.4141387939453 5940.6904296875 128.42259216308594 7485.68603515625 128.5019073486328 6031.27685546875 128.54568481445312 7124.828125 128.64125061035156 4601.1962890625 128.64938354492188 4069.14892578125 128.73814392089844 5465.6328125 128.83233642578125 4877.5380859375 128.845458984375 5103.80712890625 129.00607299804688 6921.6435546875 129.02542114257812 5518.34423828125 129.03189086914062 5882.99072265625 129.08734130859375 5310.79931640625 129.17626953125 7745.42822265625 129.21141052246094 6593.73046875 129.2622528076172 4469.9580078125 129.28286743164062 6089.06787109375 129.33053588867188 4773.46533203125 129.42501831054688 4207.52783203125 129.530029296875 4191.36279296875 129.5330352783203 4200.3369140625 129.62660217285156 5372.587890625 129.81732177734375 4352.63330078125 129.84437561035156 5711.05224609375 129.86964416503906 6370.42578125 129.90878295898438 4977.4462890625 130.018798828125 6233.39794921875 130.0387420654297 6674.2578125 130.0548858642578 4535.80615234375 130.06336975097656 6004.74365234375 130.34768676757812 4944.98876953125 130.35313415527344 4683.88720703125 130.3726043701172 5101.24853515625 130.38973999023438 6005.1435546875 130.40472412109375 7660.02783203125 132.045654296875 10472.2861328125 132.307373046875 5641.81005859375 132.71835327148438 6743.26123046875 132.72622680664062 4378.568359375 133.12454223632812 5369.30908203125 133.21530151367188 5677.41748046875 133.38052368164062 7312.17431640625 133.3849334716797 6910.736328125 133.4557342529297 5470.0732421875 133.4640655517578 7243.4873046875 133.5165557861328 6789.09423828125 133.60028076171875 10312.4912109375 133.6301727294922 21601.3046875 133.6458740234375 25814.96875 133.65484619140625 7637.53076171875 133.67044067382812 10172.6884765625 133.69381713867188 9809.7421875 133.70277404785156 8077.9189453125 133.8046875 9707.1123046875 133.82017517089844 8449.029296875 133.82473754882812 8051.03759765625 133.84365844726562 9835.859375 133.84788513183594 11711.5283203125 133.8576202392578 8808.568359375 133.86122131347656 7988.92333984375 133.86724853515625 8743.59375 133.8717498779297 11065.4150390625 133.88052368164062 11102.6455078125 133.8891143798828 8964.2373046875 133.8949432373047 13149.52734375 133.90403747558594 12884.6552734375 133.90826416015625 7106.0908203125 133.91343688964844 6438.49755859375 133.91763305664062 10317.2861328125 133.92312622070312 10911.0625 133.93258666992188 28437.8984375 133.94131469726562 21606.3515625 133.95077514648438 27326.06640625 133.96051025390625 15470.1845703125 133.96469116210938 14218.3291015625 133.970458984375 14750.8505859375 133.97348022460938 18255.0859375 133.98402404785156 26085.166015625 133.98924255371094 17863.44140625 133.99313354492188 33229.40234375 134.00254821777344 27907.25390625 134.0065460205078 15685.3203125 134.01205444335938 48106.828125 134.02073669433594 29006.9765625 134.02676391601562 45666.58984375 134.02978515625 43323.73046875 134.0355682373047 84596.0625 134.06143188476562 7688232.0 134.07424926757812 108536.5859375 134.08213806152344 74146.46875 134.0917510986328 86970.046875 134.10586547851562 32824.828125 134.11509704589844 42377.25 134.1248321533203 39119.8671875 134.13394165039062 30773.576171875 134.143310546875 21625.6328125 134.14767456054688 13906.982421875 134.1529541015625 26822.00390625 134.16224670410156 16866.30078125 134.1656951904297 13343.8251953125 134.17178344726562 6773.306640625 134.17660522460938 28501.013671875 134.1859893798828 31225.484375 134.19467163085938 23291.02734375 134.209228515625 13442.6044921875 134.2131805419922 8796.291015625 134.2232666015625 15431.5048828125 134.23233032226562 15737.830078125 134.23757934570312 8753.859375 134.2479248046875 13807.9677734375 134.2556610107422 18560.970703125 134.25961303710938 11785.68359375 134.2708282470703 13737.0771484375 134.2793426513672 11234.8857421875 134.28407287597656 8153.98681640625 134.28831481933594 6976.30908203125 134.3228759765625 7076.03466796875 134.3883056640625 10157.515625 134.39724731445312 10658.0869140625 134.40737915039062 8829.947265625 134.4149169921875 8827.9130859375 134.4353790283203 10446.0625 134.45895385742188 11838.783203125 134.48228454589844 31589.259765625 134.50286865234375 26064.935546875 134.5281524658203 14525.55859375 134.55264282226562 7067.39208984375 134.6134490966797 6854.54345703125 134.6376190185547 6963.03857421875 134.65403747558594 7861.47705078125 134.6615447998047 12446.650390625 134.67019653320312 7067.9501953125 134.7279510498047 7189.34521484375 134.73695373535156 6117.88330078125 134.74697875976562 6729.29150390625 134.7555389404297 5771.10107421875 134.93603515625 5446.62158203125 134.99351501464844 6001.755859375 135.4113311767578 6600.033203125 135.42999267578125 6221.39697265625 135.8566131591797 5378.529296875 136.3544158935547 5610.708984375 136.51980590820312 5420.6875 136.74722290039062 4218.611328125 137.22984313964844 4654.22607421875 137.8752899169922 7848.7841796875 137.89776611328125 7325.3896484375 138.2515869140625 6740.07421875 138.27853393554688 6345.302734375 138.296142578125 9338.3583984375 138.42674255371094 6315.05908203125 138.45391845703125 5176.724609375 138.4602508544922 5218.24462890625 138.49205017089844 6244.720703125 138.55291748046875 5440.30517578125 139.00721740722656 4208.61962890625 139.01206970214844 3925.23046875 139.06036376953125 5520.75341796875 139.10012817382812 6460.06103515625 139.18655395507812 4222.515625 139.2257537841797 5477.04638671875 139.33883666992188 4973.76171875 139.3475341796875 6044.73095703125 139.40350341796875 5229.17431640625 139.41445922851562 5251.81201171875 139.5310821533203 5077.13232421875 139.6123809814453 5686.53076171875 139.93856811523438 6804.2822265625 139.9898223876953 5732.546875 140.0833282470703 6882.01220703125 140.0996551513672 5759.9658203125 140.1132354736328 7132.474609375 140.1241455078125 9342.0166015625 140.19851684570312 5387.3388671875 140.20639038085938 5175.0185546875 140.2641143798828 6182.81005859375 140.3466796875 5609.71484375 140.41278076171875 5514.767578125 140.5399169921875 6003.1533203125 140.55320739746094 5575.24169921875 140.61013793945312 7205.3427734375 140.62179565429688 8943.9501953125 140.63427734375 7581.560546875 140.6464385986328 9005.744140625 140.65438842773438 7710.083984375 140.6659698486328 8616.5712890625 140.680908203125 10664.041015625 140.6916961669922 10954.3486328125 140.94525146484375 5139.4169921875 141.02212524414062 7343.2998046875 141.10598754882812 4329.5498046875 141.11697387695312 4624.970703125 141.14210510253906 5231.56982421875 141.17486572265625 10031.0146484375 141.2415313720703 4862.37646484375 141.26007080078125 5145.48388671875 141.29278564453125 5766.7587890625 141.3134307861328 8218.03515625 141.380615234375 6000.01416015625 141.47409057617188 3937.198486328125 141.4821014404297 4520.52294921875 141.5233612060547 9331.06640625 141.53121948242188 9747.0380859375 141.6022491455078 9132.728515625 141.61207580566406 8637.470703125 141.64639282226562 7498.693359375 141.6773223876953 6245.376953125 141.73976135253906 6631.92041015625 141.77088928222656 5671.517578125 141.78102111816406 5122.2431640625 141.8013153076172 5631.2451171875 141.81703186035156 8027.4365234375 141.89988708496094 5450.54736328125 141.90806579589844 5756.2587890625 141.9579620361328 11097.2861328125 141.96937561035156 9483.30078125 141.9829864501953 6118.4736328125 141.99868774414062 11735.9951171875 142.04183959960938 5131.0712890625 142.06666564941406 12278.1376953125 142.13156127929688 13194.279296875 142.191162109375 13106.4013671875 142.2263641357422 5744.5380859375 142.2611083984375 12173.154296875 142.302490234375 13674.9560546875 142.33538818359375 6715.90380859375 142.39537048339844 12188.4921875 142.4712677001953 8571.3662109375 142.50172424316406 12330.7763671875 142.56002807617188 13509.2724609375 142.5758514404297 14762.4814453125 142.59576416015625 9252.138671875 142.6161651611328 10138.6279296875 142.67918395996094 10333.7529296875 142.72349548339844 4691.44775390625 142.74456787109375 8604.880859375 142.7988739013672 6600.12890625 142.81494140625 6550.14794921875 142.83731079101562 13579.326171875 142.87103271484375 9874.5859375 142.922119140625 17567.62890625 142.94793701171875 18180.2421875 142.9605255126953 18364.916015625 143.06341552734375 8072.49951171875 143.1527557373047 5371.7529296875 143.22311401367188 10075.1103515625 143.26853942871094 18677.369140625 143.30148315429688 10760.3037109375 143.31163024902344 12091.962890625 143.32907104492188 7307.66796875 143.38516235351562 18435.720703125 143.4171142578125 15491.9638671875 143.50604248046875 5027.373046875 143.56332397460938 5227.3466796875 143.57308959960938 4920.86767578125 143.58851623535156 4592.2119140625 143.6060791015625 8137.0556640625 143.6461181640625 15851.4736328125 143.658935546875 13742.2255859375 143.68638610839844 12438.6982421875 143.71690368652344 7130.96337890625 143.73570251464844 6773.46044921875 143.7924041748047 12600.1455078125 143.82325744628906 8717.6279296875 143.90924072265625 14032.435546875 143.93389892578125 9843.8828125 143.94471740722656 11163.7255859375 143.98451232910156 5234.41552734375 144.00689697265625 8506.9775390625 144.02816772460938 8006.08447265625 144.06141662597656 8856.9462890625 144.0928497314453 6278.0390625 144.10997009277344 5570.03759765625 144.1562957763672 6567.43408203125 144.17318725585938 9562.759765625 144.21075439453125 6419.09326171875 144.22897338867188 5999.34814453125 144.24789428710938 7674.2783203125 144.37353515625 4642.95654296875 144.41065979003906 6940.90673828125 144.47886657714844 7908.68994140625 144.48687744140625 7885.7353515625 144.55300903320312 4763.5478515625 144.57876586914062 5348.22314453125 144.60598754882812 4821.8828125 144.64573669433594 5747.380859375 144.75869750976562 11537.1083984375 144.79830932617188 4751.7314453125 144.8103485107422 5406.2861328125 144.82810974121094 8702.12109375 144.84617614746094 8043.4453125 144.9048614501953 6488.6728515625 144.92771911621094 6078.08056640625 144.9483184814453 6913.0712890625 144.95620727539062 6739.33935546875 144.97499084472656 4617.28076171875 145.04852294921875 7213.70263671875 145.07334899902344 4529.4384765625 145.09091186523438 4591.021484375 145.1070556640625 4809.9912109375 145.1208038330078 4845.83642578125 145.20436096191406 6487.216796875 145.21873474121094 8770.9482421875 145.23585510253906 7977.029296875 145.25181579589844 5113.7373046875 145.29627990722656 5055.8583984375 145.4777374267578 6766.36279296875 145.68234252929688 6113.27880859375 145.85890197753906 5144.31201171875 145.8755340576172 7213.77783203125 146.03988647460938 4771.02978515625 146.0815887451172 5130.14013671875 146.35595703125 5057.56689453125 147.38026428222656 6357.23193359375 147.6956787109375 6329.990234375 147.9111328125 5836.04736328125 148.0406951904297 40443.921875 148.1488494873047 7148.1484375 148.68179321289062 4749.89599609375 149.2276611328125 5798.82958984375 149.2785186767578 5667.6171875 149.58934020996094 5453.54736328125 150.01138305664062 5291.39453125 150.20188903808594 5468.81298828125 152.18194580078125 5009.0126953125 152.197021484375 6441.1484375 152.9517059326172 5625.798828125 153.14268493652344 6258.5068359375 153.5437774658203 6288.26025390625 153.68777465820312 5838.1142578125 160.04074096679688 47551.1640625 165.8457489013672 6777.64892578125 165.86355590820312 8068.75341796875 165.87818908691406 6077.8515625 165.89349365234375 6658.455078125 177.943359375 5249.72216796875 178.05120849609375 132369.71875 END IONS BEGIN IONS TITLE=CCMSLIB00006676988 PEPMASS=357.109131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676988 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676988 SCANS=595 96.96131896972656 3804.42578125 112.4759750366211 3198.46337890625 119.33137512207031 3721.97314453125 120.89301300048828 3423.891357421875 122.37176513671875 3704.603271484375 123.83272552490234 3727.098388671875 134.05409240722656 5568.86181640625 143.692138671875 3804.6640625 164.19189453125 4441.22314453125 165.83596801757812 4889.7568359375 165.85171508789062 3569.313232421875 165.8833770751953 7632.72900390625 175.5628662109375 3997.60791015625 184.9713134765625 3332.644775390625 188.499267578125 3814.50390625 238.89910888671875 3657.0771484375 242.12925720214844 4614.18212890625 267.1403503417969 3611.256103515625 307.3693542480469 3855.336669921875 331.64080810546875 4033.3447265625 340.31390380859375 8541.5087890625 341.25311279296875 4264.69482421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676989 PEPMASS=379.091034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HippuricAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HippuricAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=464.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676989 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676989 SCANS=594 115.95295715332031 3385.4599609375 117.17407989501953 3292.064453125 119.1084976196289 3308.04833984375 131.7937774658203 4486.3681640625 132.04576110839844 4966.0244140625 132.3186492919922 3654.6953125 134.06143188476562 417338.90625 134.07421875 6181.47314453125 146.40138244628906 5295.52490234375 146.41603088378906 4455.962890625 146.42430114746094 4051.669921875 146.74554443359375 3455.191650390625 146.7620391845703 4295.83203125 151.07931518554688 3815.85498046875 153.41952514648438 3889.027099609375 155.2706756591797 3655.64208984375 155.29461669921875 4126.47412109375 156.56141662597656 3835.376708984375 158.1687469482422 3642.485595703125 158.1859588623047 3726.14990234375 158.3731689453125 4485.25146484375 158.38638305664062 3087.537109375 158.41151428222656 3611.260009765625 159.47023010253906 3682.4697265625 159.75857543945312 3615.229736328125 160.04026794433594 6337.59765625 160.15182495117188 3930.490966796875 160.5077362060547 4833.96826171875 161.06918334960938 3752.367431640625 161.1375732421875 3539.475341796875 161.8183135986328 6448.07275390625 161.8423614501953 3922.944580078125 162.42767333984375 4766.7236328125 162.66050720214844 6096.90478515625 162.69281005859375 6337.890625 162.7609100341797 4562.13818359375 162.91139221191406 3931.560302734375 163.17111206054688 4905.41162109375 163.3331298828125 4311.45166015625 163.59332275390625 4137.0546875 163.6133575439453 4172.236328125 163.88540649414062 3908.577392578125 164.22079467773438 3699.802490234375 164.24514770507812 4040.8310546875 164.32508850097656 6787.07080078125 164.55178833007812 4348.30908203125 164.5767059326172 4680.18212890625 165.00128173828125 6287.37109375 165.01585388183594 6350.443359375 165.05686950683594 4848.603515625 165.3213653564453 3524.37353515625 165.34141540527344 4072.883544921875 165.37294006347656 6481.35888671875 165.40794372558594 7829.73876953125 165.4314727783203 5561.49560546875 165.45565795898438 5737.0283203125 165.47000122070312 5163.96240234375 165.52780151367188 3822.577392578125 165.5532684326172 4417.40087890625 165.56787109375 6273.09814453125 165.579833984375 5313.62353515625 165.62240600585938 5247.10107421875 165.66798400878906 5107.380859375 165.7025604248047 7781.677734375 165.7532196044922 5217.59912109375 165.7734832763672 5830.705078125 165.80682373046875 4766.09619140625 165.82260131835938 5486.51904296875 165.83770751953125 8115.0078125 165.95028686523438 10558.66796875 165.9651641845703 10569.865234375 165.98867797851562 6183.6123046875 166.01998901367188 5338.80810546875 166.0277099609375 5237.83544921875 166.05873107910156 7456.4453125 166.07656860351562 6946.31396484375 166.14573669433594 6035.05712890625 166.19732666015625 3860.386962890625 166.2340850830078 4616.666015625 166.24267578125 4604.384765625 166.3048858642578 5190.55078125 166.3148193359375 5214.20166015625 166.35006713867188 5848.681640625 166.36878967285156 4754.56689453125 166.39503479003906 3709.362060546875 166.4415283203125 4137.15478515625 166.45205688476562 4652.30615234375 166.48580932617188 4035.738525390625 166.5097198486328 4263.1005859375 166.55697631835938 6368.46533203125 166.58937072753906 11430.0380859375 166.61314392089844 5654.56884765625 166.63168334960938 5750.9912109375 166.65638732910156 11473.0 166.677490234375 8810.46484375 166.6916046142578 8221.1669921875 166.70797729492188 6935.60107421875 166.71786499023438 7533.13720703125 166.7478485107422 4979.66552734375 166.77273559570312 9033.546875 166.80677795410156 8374.90234375 166.8452911376953 10481.6982421875 166.8623504638672 7323.26904296875 167.01837158203125 13629.6162109375 167.06333923339844 7388.64990234375 167.07089233398438 7042.7177734375 167.13685607910156 10454.7451171875 167.20086669921875 8237.72265625 167.2623291015625 9142.2216796875 167.27017211914062 8877.474609375 167.510498046875 3932.77978515625 167.5369415283203 3729.736572265625 167.56504821777344 5147.71875 167.57972717285156 4210.12744140625 167.59239196777344 4052.082275390625 167.64300537109375 7487.53857421875 167.6620635986328 7199.88525390625 167.794189453125 5124.39599609375 167.80294799804688 5550.453125 167.82835388183594 3915.26806640625 167.853515625 4571.625 167.87637329101562 4251.00732421875 167.8831329345703 4156.224609375 167.9354248046875 7369.68896484375 167.94882202148438 7973.4072265625 168.0887451171875 7748.5078125 168.19033813476562 3795.736328125 168.24085998535156 5277.669921875 168.2561492919922 3995.7451171875 168.30563354492188 9147.81640625 168.32884216308594 10531.732421875 168.35693359375 7862.56640625 168.3905029296875 8566.2822265625 168.447509765625 6522.1083984375 168.4861297607422 8734.748046875 168.52284240722656 8469.419921875 168.55250549316406 7913.82421875 168.60504150390625 4911.2080078125 168.63723754882812 11840.0517578125 168.7150421142578 4313.3486328125 168.80613708496094 4932.76806640625 168.82000732421875 5091.02294921875 168.9121551513672 10396.1015625 168.923583984375 11321.4404296875 168.94717407226562 5529.0791015625 168.99513244628906 9884.78125 169.03050231933594 4848.21484375 169.22804260253906 6037.0302734375 169.242919921875 6740.7080078125 169.34219360351562 4959.53759765625 169.35568237304688 3386.63916015625 169.41989135742188 5639.05029296875 169.4476776123047 3673.347412109375 169.46405029296875 3644.105712890625 169.62744140625 5567.3369140625 169.6395263671875 5391.58984375 169.7443084716797 5022.10595703125 169.83091735839844 6917.67578125 169.87246704101562 3886.677490234375 170.06576538085938 4607.326171875 170.15992736816406 3610.4140625 170.2136993408203 4517.638671875 170.3286895751953 4335.90966796875 170.3424072265625 4377.89501953125 170.3546905517578 4260.8525390625 170.37905883789062 5787.97705078125 170.41195678710938 5920.67724609375 170.8556671142578 6388.7626953125 170.88841247558594 3536.068603515625 170.91075134277344 3977.685302734375 170.92562866210938 3717.97119140625 170.9429168701172 4215.97265625 170.98704528808594 6897.5546875 171.00030517578125 5391.9638671875 171.0150909423828 4278.96435546875 171.07974243164062 4416.84765625 171.08851623535156 4028.8642578125 171.32733154296875 4198.3095703125 171.3397979736328 3839.02490234375 171.51336669921875 3817.214111328125 171.57684326171875 5974.806640625 171.5998992919922 5196.2412109375 171.65603637695312 4048.614990234375 171.74961853027344 3679.294189453125 171.88943481445312 5724.0009765625 171.91195678710938 5070.30517578125 172.45838928222656 4528.00537109375 172.4780731201172 3459.34765625 176.91162109375 5854.19482421875 176.92344665527344 6987.1015625 176.95237731933594 7086.23193359375 176.97731018066406 4887.115234375 177.24435424804688 7090.2421875 177.34811401367188 5348.52392578125 177.36129760742188 11236.115234375 177.37440490722656 7918.48876953125 177.3901824951172 14103.2783203125 177.41444396972656 10078.58203125 177.45933532714844 10414.337890625 177.51744079589844 6053.83935546875 177.53182983398438 5637.53271484375 177.53622436523438 6181.2958984375 177.55307006835938 7439.50634765625 177.58839416503906 9348.11328125 177.61766052246094 6987.2431640625 177.6311798095703 7916.6796875 177.6381072998047 6683.875 177.6661376953125 8527.4345703125 177.70298767089844 4972.26611328125 177.70904541015625 5473.171875 177.71629333496094 5295.01904296875 177.7526397705078 6300.31298828125 177.7600555419922 7420.36181640625 177.7699432373047 4896.3251953125 177.78115844726562 5965.33837890625 177.78663635253906 5042.78564453125 177.79550170898438 7676.21923828125 177.8067169189453 9397.73828125 177.8115234375 9823.5205078125 177.8192596435547 7706.83447265625 177.8314208984375 7620.38134765625 177.83792114257812 11171.5498046875 177.84658813476562 8807.3798828125 177.86297607421875 8569.12109375 177.8741912841797 24520.73828125 177.88926696777344 20663.431640625 177.90322875976562 17881.48046875 177.91647338867188 10699.7041015625 177.9243927001953 15477.0556640625 177.9323272705078 17833.103515625 177.9409637451172 15372.9306640625 177.95416259765625 27086.861328125 177.9673614501953 27569.142578125 177.9760284423828 32831.640625 177.98980712890625 33800.56640625 178.0033416748047 41979.9765625 178.01185607910156 34367.25390625 178.05116271972656 6187792.0 178.0706329345703 120783.3671875 178.0820770263672 70334.6953125 178.09677124023438 42387.9140625 178.10574340820312 47361.859375 178.11886596679688 37152.484375 178.13262939453125 22768.373046875 178.14071655273438 26587.888671875 178.15504455566406 18673.330078125 178.1688232421875 15203.134765625 178.17530822753906 14388.37890625 178.18324279785156 12625.0244140625 178.1916961669922 12504.2890625 178.20651245117188 19539.380859375 178.21923828125 21870.642578125 178.23464965820312 18571.93359375 178.2552947998047 7104.03759765625 178.26148986816406 9339.0537109375 178.26951599121094 7793.0791015625 178.27857971191406 9211.2412109375 178.28997802734375 8776.8427734375 178.2975311279297 7090.72607421875 178.30369567871094 7432.3828125 178.32798767089844 8643.0068359375 178.34095764160156 7988.16796875 178.3487091064453 6655.70947265625 178.363525390625 6429.9619140625 178.37693786621094 7242.72900390625 178.3912811279297 6508.48681640625 178.39903259277344 5976.4970703125 178.44374084472656 9055.4091796875 178.45880126953125 8171.44091796875 178.4716033935547 7603.69482421875 178.47909545898438 8686.107421875 178.493896484375 12087.0546875 178.50747680664062 10063.6630859375 178.52183532714844 11098.037109375 178.53631591796875 5278.31591796875 178.5756072998047 4829.3447265625 178.5879669189453 11695.0126953125 178.6239776611328 8103.90185546875 178.63742065429688 7729.9443359375 178.6976318359375 17077.140625 178.72518920898438 15845.8212890625 178.73684692382812 12809.6845703125 178.75363159179688 8939.62109375 179.07791137695312 4487.9921875 179.1013946533203 5442.70068359375 179.1146697998047 5732.4111328125 179.1673126220703 6182.88525390625 179.18040466308594 6867.9287109375 179.19464111328125 7564.9453125 179.2076416015625 5796.43115234375 179.4891815185547 5431.7734375 179.49830627441406 7196.22998046875 179.6248779296875 3720.69287109375 180.17282104492188 4114.75830078125 182.53575134277344 4316.27587890625 183.31732177734375 3889.741943359375 183.89559936523438 4062.20703125 183.91973876953125 4573.08056640625 183.9945526123047 5648.58154296875 184.53524780273438 9552.38671875 184.57508850097656 5165.05712890625 184.6741485595703 4670.27880859375 184.69259643554688 4619.63916015625 184.76663208007812 4084.551513671875 184.77642822265625 3711.3896484375 184.79762268066406 4997.70361328125 184.83717346191406 3983.130859375 184.84901428222656 3933.967041015625 184.86549377441406 3772.021484375 184.89166259765625 7037.2548828125 184.973876953125 4144.7890625 185.17965698242188 3785.565185546875 185.45570373535156 5122.130859375 185.47679138183594 5972.50048828125 185.53892517089844 5838.48876953125 185.55511474609375 7541.6708984375 185.63795471191406 5002.6513671875 185.70982360839844 5261.2666015625 185.88206481933594 4136.6533203125 186.010009765625 5447.18310546875 186.09092712402344 4879.70751953125 186.2059783935547 5868.7744140625 186.28941345214844 6079.955078125 186.31906127929688 3277.317626953125 186.4899444580078 3856.992919921875 186.50128173828125 3514.729248046875 186.56288146972656 4674.060546875 186.81829833984375 4281.1923828125 186.8585662841797 5036.3955078125 186.890625 5884.01171875 186.89991760253906 5939.453125 186.96380615234375 5316.72607421875 187.12200927734375 6190.09814453125 187.3636016845703 3512.43896484375 187.38323974609375 4100.02001953125 187.44126892089844 7603.53271484375 187.46734619140625 7026.08056640625 187.57785034179688 6473.458984375 187.59156799316406 8037.29443359375 187.67359924316406 5077.5712890625 187.76287841796875 3734.741455078125 187.77833557128906 4300.068359375 187.849853515625 9092.626953125 187.87831115722656 3632.63623046875 187.9259490966797 12702.388671875 187.95672607421875 10297.69921875 188.05270385742188 5837.2861328125 188.07032775878906 5061.95849609375 188.08834838867188 6187.8076171875 188.15066528320312 5881.9736328125 188.19691467285156 4557.27783203125 188.2060546875 4335.7626953125 188.2806396484375 11258.4072265625 188.36936950683594 7750.28271484375 188.39459228515625 6563.8173828125 188.42843627929688 8876.3623046875 188.45989990234375 4291.28662109375 188.488037109375 5901.34814453125 188.52438354492188 3855.5361328125 188.54818725585938 4527.1240234375 188.57864379882812 7892.72314453125 188.64453125 11039.7099609375 188.6947021484375 4819.41455078125 188.72743225097656 3342.689453125 188.74114990234375 3637.79833984375 188.76400756835938 4450.8955078125 188.93072509765625 8948.064453125 189.08743286132812 8401.2587890625 189.13658142089844 6056.724609375 189.20309448242188 6821.23095703125 189.22003173828125 6999.072265625 189.2722930908203 9159.177734375 189.28900146484375 7849.822265625 189.3068389892578 7349.37255859375 189.4496612548828 10331.5244140625 189.48501586914062 6355.0361328125 189.5260467529297 5631.2490234375 189.5520477294922 7094.53955078125 189.58895874023438 5992.54931640625 189.61184692382812 7136.7939453125 189.62640380859375 5309.517578125 189.91122436523438 7807.6875 189.97702026367188 6134.330078125 189.99928283691406 6478.380859375 190.05572509765625 7249.443359375 190.0753936767578 9863.8134765625 190.1734161376953 10466.7470703125 190.20680236816406 13604.1435546875 190.24505615234375 10338.681640625 190.4309844970703 11210.0478515625 190.44851684570312 10320.7978515625 190.51226806640625 9761.0947265625 190.52793884277344 11144.1728515625 190.5580596923828 7245.83837890625 190.6151123046875 10349.5869140625 190.64788818359375 9452.689453125 190.75624084472656 10751.28125 190.7843780517578 5845.06103515625 190.91513061523438 6675.1748046875 190.99400329589844 8588.123046875 191.02049255371094 8433.3681640625 191.06192016601562 8029.197265625 191.09202575683594 4665.6220703125 191.15748596191406 5129.0693359375 191.28805541992188 7028.77978515625 191.3521270751953 5658.6767578125 191.3726043701172 4352.08935546875 191.4154815673828 5868.33837890625 191.45370483398438 4496.4716796875 191.4925537109375 10487.4716796875 191.52032470703125 10572.185546875 191.5352325439453 10870.65625 191.74850463867188 4387.720703125 191.7783966064453 6667.2880859375 191.8238983154297 5889.568359375 191.84706115722656 6904.54052734375 191.8842315673828 5729.81103515625 191.9342041015625 5991.02294921875 191.9676971435547 7106.201171875 191.98574829101562 8346.2802734375 192.0293426513672 7914.8095703125 192.15785217285156 7670.2529296875 192.19223022460938 7412.18212890625 192.53970336914062 4382.39306640625 192.61968994140625 4648.396484375 192.64654541015625 4253.60009765625 192.66558837890625 4656.52978515625 192.70704650878906 10328.1708984375 192.72637939453125 6023.2412109375 193.26939392089844 5450.1943359375 193.57522583007812 4931.7666015625 194.49586486816406 5478.09765625 194.93502807617188 4806.44970703125 195.212158203125 4702.82861328125 196.85214233398438 4623.3037109375 197.13328552246094 4230.31396484375 197.14791870117188 5139.59619140625 198.3102264404297 5284.24658203125 198.33694458007812 5265.23193359375 198.61863708496094 4434.00048828125 199.02267456054688 4886.70166015625 199.7190704345703 4233.1328125 200.0333251953125 56298.8203125 200.7159881591797 4315.68896484375 218.0318145751953 16377.8017578125 220.56027221679688 4663.7568359375 260.7972106933594 5629.17236328125 325.3485107421875 3938.925048828125 335.0875549316406 15827.3349609375 340.31817626953125 9426.7119140625 344.1113586425781 5235.4931640625 352.89154052734375 4753.54541015625 356.946533203125 4384.53271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676990 PEPMASS=181.049026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676990 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676990 SCANS=674 57.93962097167969 6253.42822265625 57.94907760620117 5080.4189453125 57.95439147949219 3522.974853515625 57.95759582519531 4397.818359375 57.97743606567383 3801.28076171875 57.98774719238281 4352.36669921875 58.00082015991211 3473.007080078125 58.64749526977539 3784.859375 60.256141662597656 2996.249755859375 62.57498550415039 2897.628662109375 63.62308883666992 2923.203857421875 70.99603271484375 2770.874267578125 73.47789001464844 3650.985107421875 73.74372100830078 9023.7294921875 73.74864196777344 6314.71875 73.75752258300781 3292.560791015625 73.76084899902344 4218.00439453125 73.7755355834961 3403.953857421875 74.41948699951172 4723.091796875 74.4374771118164 4514.1708984375 75.080078125 3696.0078125 77.03923034667969 4419.4677734375 77.96923065185547 2959.310302734375 81.03480529785156 5728.6259765625 88.9283676147461 3661.233642578125 90.3540267944336 3309.42431640625 91.17171478271484 3017.784912109375 93.03425598144531 4347.13525390625 101.82166290283203 3234.513427734375 105.03416442871094 68794.953125 105.10917663574219 2923.4052734375 107.04976654052734 92128.890625 108.02107238769531 11045.056640625 109.02915954589844 13785.6279296875 109.27950286865234 3689.656494140625 118.99525451660156 3388.113037109375 119.01335906982422 7259.708984375 120.04774475097656 3922.892578125 120.3127212524414 3663.615234375 121.02925872802734 24665.794921875 122.03675842285156 429232.875 122.04592895507812 3928.266357421875 123.0058364868164 3600.152099609375 123.04463958740234 26526.908203125 124.01611328125 17375.173828125 133.09466552734375 3129.2236328125 136.01577758789062 80605.71875 136.05284118652344 11157.68359375 136.9456329345703 4808.54736328125 136.94937133789062 3041.181884765625 136.96961975097656 5027.2275390625 136.97434997558594 5468.60595703125 136.9791717529297 5200.72705078125 136.98443603515625 6331.94921875 136.9943084716797 9796.912109375 137.00367736816406 8948.1171875 137.00856018066406 9779.5703125 137.0126190185547 8120.92236328125 137.0185546875 11396.16015625 137.02288818359375 14485.869140625 137.02711486816406 11414.7822265625 137.03286743164062 18526.78125 137.03692626953125 13885.1181640625 137.04302978515625 12552.2861328125 137.0599822998047 3034171.25 137.07684326171875 13005.603515625 137.0810546875 15587.7646484375 137.0853271484375 13566.087890625 137.09080505371094 15021.7783203125 137.09576416015625 13942.857421875 137.09983825683594 10137.951171875 137.1053924560547 10799.8125 137.109619140625 7993.61376953125 137.11517333984375 10047.1279296875 137.12013244628906 8671.16796875 137.13011169433594 9994.537109375 137.13955688476562 6178.76171875 137.14414978027344 6043.2314453125 137.1485595703125 4176.3388671875 137.1886749267578 2796.07568359375 137.19247436523438 3983.841064453125 138.36085510253906 4014.219970703125 138.374267578125 4729.474609375 138.4720001220703 3834.98779296875 138.64122009277344 4541.57080078125 141.57009887695312 3666.997314453125 142.86680603027344 3383.797607421875 145.20559692382812 2835.068115234375 148.55694580078125 4344.611328125 151.03912353515625 35251.65234375 159.22789001464844 3495.0888671875 162.70059204101562 3021.26708984375 165.92918395996094 8835.0380859375 165.9404296875 6627.0517578125 165.97227478027344 3758.595947265625 166.0259552001953 27314.3671875 191.54139709472656 5345.89208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006676991 PEPMASS=363.105774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676991 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676991 SCANS=699 93.91633605957031 3426.0634765625 99.125244140625 3336.76171875 99.1324234008789 3079.298095703125 99.20990753173828 3520.858642578125 100.84669494628906 3353.29443359375 102.49609375 3435.1484375 105.23356628417969 3082.843017578125 111.87428283691406 3707.041015625 119.72105407714844 3031.7333984375 120.04827117919922 4676.9091796875 122.956298828125 3264.314208984375 130.55059814453125 3134.547119140625 138.44700622558594 3939.52783203125 138.4678192138672 4185.3515625 138.63442993164062 2918.2705078125 158.8855438232422 3164.572021484375 165.8258056640625 7123.298828125 165.857177734375 6957.04345703125 165.87637329101562 4536.23193359375 191.54681396484375 3640.398193359375 197.40859985351562 3077.596435546875 198.30599975585938 4433.255859375 198.97042846679688 6402.31298828125 204.24246215820312 2856.088134765625 206.88255310058594 4239.6337890625 206.96051025390625 3814.33447265625 206.98361206054688 3696.6337890625 207.09896850585938 4740.9921875 207.2172393798828 4165.6796875 208.6407928466797 3185.645751953125 209.81007385253906 4036.42529296875 234.27072143554688 2937.63525390625 247.5624237060547 3398.56201171875 262.1125183105469 4249.03857421875 264.9163513183594 3462.55810546875 276.1783752441406 3035.708740234375 307.3257141113281 4228.57080078125 339.8729553222656 13356.78515625 342.0005187988281 3537.272216796875 342.3490905761719 5804.203125 374.09075927734375 3857.610107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006676992 PEPMASS=385.087524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676992 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676992 SCANS=696 99.13868713378906 4305.96484375 99.26287841796875 2959.8193359375 104.8363037109375 2812.936279296875 105.88077545166016 4004.781494140625 120.04759216308594 3449.572509765625 138.44076538085938 3059.786376953125 138.4658966064453 4626.72265625 157.93348693847656 3071.489990234375 165.8870849609375 3512.8935546875 165.91351318359375 7159.28857421875 165.92813110351562 7498.27587890625 165.941650390625 4165.75830078125 173.51231384277344 3180.4755859375 181.048828125 34131.6875 191.5452880859375 4501.95654296875 198.97189331054688 3990.354248046875 203.03099060058594 49248.72265625 206.7942657470703 3477.09716796875 206.8324432373047 4126.10107421875 207.1461639404297 3494.091064453125 233.96615600585938 3507.211669921875 239.26512145996094 4067.38232421875 254.23719787597656 4022.758544921875 261.8515625 3181.301025390625 262.1157531738281 4023.387939453125 310.83013916015625 3369.560302734375 337.3736267089844 4024.2646484375 339.87091064453125 12773.21484375 342.405029296875 3033.877685546875 369.4195556640625 3220.63671875 377.822998046875 3384.65771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676993 PEPMASS=181.049057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676993 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676993 SCANS=693 55.165130615234375 2415.794921875 55.44023513793945 3258.295654296875 56.60392379760742 2888.202392578125 58.40980911254883 4080.718505859375 58.41196823120117 4811.57763671875 58.42470932006836 5952.30029296875 58.434898376464844 3976.65966796875 58.4604606628418 2755.00830078125 66.19679260253906 2825.651123046875 68.30618286132812 3009.62841796875 71.38796997070312 3132.05029296875 72.27806854248047 3092.655029296875 73.74900817871094 2541.405517578125 73.7585220336914 4751.181640625 73.77482604980469 4849.94580078125 73.78018951416016 4107.49462890625 73.78412628173828 7784.2978515625 73.9266128540039 2972.093994140625 75.02218627929688 3052.653564453125 75.032958984375 3818.01171875 75.04159545898438 4570.48291015625 75.09366607666016 3049.912109375 75.1165542602539 3149.158203125 81.03480529785156 4151.333984375 84.26708984375 3090.84228515625 86.43389129638672 3242.11767578125 91.81924438476562 3237.68017578125 93.03376770019531 4401.619140625 99.98928833007812 3385.147216796875 101.95880126953125 3605.204345703125 103.92047119140625 2863.56884765625 105.03417205810547 62828.8125 107.04975128173828 89510.5078125 108.02107238769531 9861.3095703125 109.0288314819336 8040.3291015625 119.0136489868164 7059.00244140625 120.04331970214844 3869.4755859375 121.02910614013672 22004.5546875 122.03670501708984 407419.21875 123.0445327758789 28601.82421875 124.01561737060547 16132.689453125 136.01589965820312 80084.484375 136.052490234375 12587.6572265625 136.90199279785156 4959.337890625 136.90757751464844 3845.005859375 136.9457550048828 4966.97314453125 136.96505737304688 5725.76904296875 136.9693603515625 4672.07958984375 136.98448181152344 7114.310546875 136.98875427246094 7381.60498046875 136.99365234375 6627.18017578125 136.99908447265625 7966.38671875 137.00875854492188 10855.359375 137.0124053955078 7329.27880859375 137.01812744140625 11460.2001953125 137.02296447753906 12891.076171875 137.02755737304688 12012.2548828125 137.0328369140625 15477.2734375 137.0369873046875 12115.22265625 137.04185485839844 15060.787109375 137.05992126464844 2919856.25 137.0760498046875 14961.6201171875 137.08140563964844 18728.0859375 137.09048461914062 13702.7275390625 137.09591674804688 14654.3330078125 137.09922790527344 9402.9248046875 137.10568237304688 12194.166015625 137.10903930664062 7906.8037109375 137.11514282226562 8743.029296875 137.1197509765625 7102.283203125 137.12478637695312 7196.84619140625 137.12879943847656 4993.04150390625 137.1346435546875 6797.72021484375 137.13919067382812 5380.61181640625 137.14405822753906 5288.9921875 137.16387939453125 5376.1806640625 137.16783142089844 3173.207763671875 142.8631591796875 3485.020751953125 151.03924560546875 36151.34375 165.9486541748047 4388.11474609375 165.97177124023438 6496.50244140625 166.00930786132812 10681.3017578125 166.0255584716797 23708.00390625 166.23228454589844 2936.311767578125 167.69313049316406 3494.246826171875 172.869384765625 3930.716552734375 191.5396728515625 5715.7861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006676994 PEPMASS=363.105682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676994 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676994 SCANS=699 94.24442291259766 3817.9560546875 96.98663330078125 3038.734619140625 97.40807342529297 2998.86767578125 99.94879150390625 3336.843017578125 103.06936645507812 3170.24853515625 105.41338348388672 4413.10009765625 132.08433532714844 3063.562255859375 139.5296173095703 4693.14013671875 139.56251525878906 3461.959228515625 139.612548828125 4072.399169921875 143.6832275390625 3016.347900390625 166.0048370361328 3680.366943359375 166.02989196777344 6391.705078125 166.03408813476562 6435.10791015625 166.07334899902344 4625.1337890625 166.16342163085938 3935.5234375 174.22584533691406 3124.14453125 185.43075561523438 3077.903076171875 191.5397186279297 6004.57666015625 198.1708526611328 4150.216796875 198.83140563964844 5403.61962890625 208.3959197998047 5157.4814453125 239.25794982910156 5496.21435546875 240.8985137939453 3126.4169921875 262.0203857421875 6111.35595703125 262.07684326171875 3325.708251953125 314.377197265625 3634.022705078125 315.1139221191406 3358.954345703125 321.6507568359375 3345.0693359375 339.9306640625 12271.125 342.2295837402344 8002.83740234375 344.6185607910156 3657.798828125 368.87506103515625 3152.587646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006676995 PEPMASS=385.08728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676995 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676995 SCANS=727 100.2087173461914 2679.568115234375 106.29902648925781 3014.490966796875 119.28990936279297 3582.25927734375 125.7284927368164 3396.533447265625 138.5795440673828 3734.6865234375 139.47500610351562 3858.608642578125 139.52061462402344 4354.70361328125 139.90098571777344 3349.590576171875 142.8643798828125 3807.52490234375 166.02687072753906 10647.3828125 167.6835479736328 3622.910888671875 170.65093994140625 4080.245849609375 175.6167755126953 3022.063232421875 181.0465087890625 3310.82470703125 203.031494140625 6140.72705078125 205.26878356933594 3861.386474609375 208.41305541992188 5183.931640625 208.48158264160156 4011.18408203125 218.89779663085938 3819.059814453125 227.34225463867188 3149.596435546875 262.0050964355469 6413.52978515625 331.17010498046875 3437.142822265625 339.88482666015625 13396.10546875 342.2063903808594 7518.1533203125 344.5141296386719 3266.890869140625 344.7406311035156 3654.85498046875 376.311767578125 3838.866455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006676996 PEPMASS=181.049179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676996 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676996 SCANS=777 50.77679443359375 5629.93359375 51.36870574951172 5967.484375 54.39532470703125 5476.88427734375 59.59389877319336 6494.9130859375 59.70049285888672 6558.9619140625 59.70374298095703 6926.27880859375 59.71316146850586 9237.1552734375 59.7192268371582 10522.58984375 59.73681640625 8428.572265625 59.74411392211914 8566.9033203125 63.32861328125 5779.76220703125 63.58304214477539 6022.81396484375 67.01881408691406 10319.6591796875 67.58867645263672 7112.12451171875 72.12794494628906 5904.42138671875 73.7569808959961 7348.59423828125 73.7703857421875 8111.4462890625 73.78502655029297 11061.478515625 73.79947662353516 8004.67236328125 73.81317901611328 7798.55126953125 76.05438232421875 6985.41748046875 77.7720947265625 6071.83056640625 81.034423828125 57560.12109375 91.01864624023438 41322.3984375 92.02649688720703 58171.07421875 93.03436279296875 136255.703125 93.81405639648438 6554.2275390625 95.26637268066406 6757.27734375 102.10881805419922 6738.22021484375 102.9132080078125 7810.6376953125 105.03425598144531 119120.9140625 107.01428985595703 9819.6279296875 107.0498275756836 150782.484375 108.02131652832031 214040.171875 109.02910614013672 246198.921875 110.00059509277344 31714.60546875 114.74129486083984 6294.56298828125 119.01345825195312 176645.234375 121.02909088134766 336155.8125 122.03684997558594 908361.25 123.0084457397461 30645.6484375 123.04475402832031 81270.640625 124.0161361694336 351472.3125 125.02396392822266 45350.05859375 128.4943084716797 6913.79541015625 135.99234008789062 6734.875 136.0160675048828 1287896.5 136.05252075195312 186206.9375 136.8199920654297 11399.099609375 136.88284301757812 13787.4404296875 136.89234924316406 10548.0908203125 136.9019775390625 11879.6357421875 136.9068145751953 12920.888671875 136.910888671875 9587.4609375 136.91586303710938 9042.396484375 136.92132568359375 13982.365234375 136.9258575439453 11623.9208984375 136.93069458007812 12905.076171875 136.93565368652344 14568.1923828125 136.9409637451172 17133.849609375 136.9507293701172 18988.263671875 136.9601593017578 21112.31640625 136.96514892578125 21755.3359375 136.97476196289062 26292.9375 136.97909545898438 20138.53125 136.9838409423828 22527.580078125 136.98936462402344 30835.69921875 136.99319458007812 22652.96875 136.9981231689453 24596.755859375 137.00389099121094 35862.15625 137.01353454589844 50168.18359375 137.02317810058594 77096.015625 137.03211975097656 48790.671875 137.0378875732422 62512.03125 137.06004333496094 10947314.0 137.07638549804688 65651.9140625 137.08062744140625 50573.71875 137.0858612060547 63014.62109375 137.09072875976562 52016.9375 137.09463500976562 38210.3984375 137.10057067871094 44039.5703125 137.10467529296875 33423.1015625 137.1105499267578 44358.859375 137.11997985839844 32645.88671875 137.12464904785156 26059.6015625 137.12850952148438 20276.380859375 137.1348114013672 30084.08203125 137.1438446044922 19212.845703125 137.1492462158203 21495.392578125 137.15322875976562 16428.474609375 137.15879821777344 17567.96484375 137.1633758544922 15934.1904296875 137.16854858398438 16121.6494140625 137.1734161376953 17412.078125 137.1823272705078 9961.9697265625 137.1883087158203 19453.494140625 137.20278930664062 15929.0009765625 137.20748901367188 11552.5859375 137.22210693359375 11320.8505859375 137.2267303466797 10919.2490234375 137.23193359375 9679.7900390625 137.27627563476562 7905.27734375 137.28018188476562 11234.0849609375 137.30221557617188 6572.0 138.0303192138672 15331.958984375 142.64515686035156 8011.56982421875 144.17633056640625 6622.509765625 144.40769958496094 6961.21826171875 151.039306640625 768008.0 154.02664184570312 8123.96484375 160.4845428466797 7031.71484375 163.85379028320312 7859.12890625 165.1820526123047 5823.82861328125 165.99087524414062 18212.615234375 166.02468872070312 28969.64453125 166.04165649414062 13273.4443359375 166.09039306640625 7874.7841796875 167.52481079101562 8449.916015625 181.04946899414062 2032393.75 191.1277618408203 6411.7900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006676997 PEPMASS=363.105927 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676997 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676997 SCANS=783 87.90373992919922 3170.425048828125 99.54883575439453 3637.537109375 101.9325942993164 3548.29833984375 102.08292388916016 3921.397216796875 108.02228546142578 5097.94580078125 109.02933502197266 5124.13232421875 112.0234146118164 3546.47900390625 118.9591064453125 3349.614013671875 121.0284423828125 9066.6943359375 122.03641510009766 11470.93359375 124.01634216308594 6754.13134765625 132.71725463867188 3007.15576171875 136.0156707763672 34053.22265625 136.0529022216797 4065.793701171875 137.05999755859375 180131.8125 142.62820434570312 3886.73974609375 151.0392608642578 20412.373046875 158.4263916015625 2857.78369140625 165.1558380126953 3101.436767578125 165.86636352539062 3543.472412109375 165.9473419189453 7574.95654296875 165.958740234375 8285.953125 165.9845733642578 7384.65966796875 172.85906982421875 5219.1650390625 180.92794799804688 7162.4365234375 180.93350219726562 4172.0927734375 180.9792938232422 9363.0244140625 180.98556518554688 8047.77001953125 181.00863647460938 12780.8544921875 181.0155029296875 14412.7294921875 181.02359008789062 12851.7197265625 181.04930114746094 2350978.0 181.07537841796875 9322.908203125 181.08126831054688 12248.2763671875 181.089599609375 13518.087890625 181.09654235839844 12207.4033203125 198.45118713378906 4298.61328125 212.95887756347656 3266.455322265625 213.05682373046875 5583.54541015625 213.1273651123047 4207.6142578125 257.0854797363281 3779.867919921875 261.76300048828125 3465.87744140625 289.46533203125 3467.0908203125 318.1042175292969 29450.771484375 319.105712890625 11700.369140625 339.5498046875 13704.2158203125 341.8909912109375 6516.302734375 344.6952819824219 3672.480712890625 352.19781494140625 4606.63720703125 352.7727355957031 11305.6748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006676998 PEPMASS=181.049011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676998 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676998 SCANS=785 51.04257583618164 6304.8369140625 56.86140823364258 5228.08740234375 59.286190032958984 6083.947265625 59.505218505859375 11466.32421875 61.62131118774414 6368.6123046875 65.03981018066406 15016.87109375 70.04998779296875 5248.05322265625 73.33438873291016 6493.99462890625 73.7964859008789 21822.59375 73.80210876464844 5822.205078125 73.92990112304688 5830.32958984375 74.65647888183594 6498.82275390625 76.42828369140625 6451.7177734375 76.50016784667969 6272.65380859375 77.15851593017578 5188.4404296875 81.03434753417969 47289.296875 86.69184875488281 5488.5205078125 91.01875305175781 38931.375 92.02642059326172 63665.2421875 93.03429412841797 119126.3828125 96.99408721923828 5920.72607421875 105.03419494628906 99462.6171875 107.01299285888672 10923.3515625 107.04981231689453 156012.828125 108.02125549316406 196877.921875 109.02904510498047 223393.140625 110.0004653930664 26672.509765625 113.79235076904297 5828.6572265625 118.73556518554688 6452.12548828125 119.01331329345703 160582.359375 120.47438049316406 5181.310546875 121.0290298461914 319384.125 122.03678894042969 837174.0 123.00826263427734 29474.970703125 123.04457092285156 77723.796875 124.01605987548828 327912.625 125.0238265991211 54766.67578125 127.37879943847656 5977.33349609375 136.01600646972656 1175188.875 136.052490234375 179122.09375 136.83456420898438 9318.3779296875 136.83804321289062 7561.21142578125 136.872802734375 7792.18896484375 136.8765869140625 5345.44091796875 136.88739013671875 9206.8916015625 136.89183044433594 6272.92431640625 136.8970184326172 13990.8310546875 136.90101623535156 8317.361328125 136.9064483642578 9023.26953125 136.91175842285156 12079.634765625 136.92137145996094 13983.7958984375 136.92611694335938 13590.2333984375 136.92971801757812 9440.646484375 136.9359893798828 13778.4658203125 136.9397430419922 11115.0458984375 136.94580078125 18330.716796875 136.95526123046875 15768.517578125 136.9597930908203 16786.537109375 136.9645233154297 15314.369140625 136.9697265625 18321.181640625 136.97439575195312 21031.90625 136.9793701171875 19694.01171875 136.98423767089844 24964.453125 136.9941864013672 28719.130859375 136.9980010986328 23118.61328125 137.00379943847656 33686.359375 137.00772094726562 25592.603515625 137.0133514404297 38131.7421875 137.0231170654297 71710.015625 137.02679443359375 61175.49609375 137.03758239746094 58041.2578125 137.04202270507812 39250.6640625 137.05996704101562 9940854.0 137.07656860351562 59737.37890625 137.08018493652344 48203.8203125 137.0861358642578 59530.01953125 137.0901336669922 42020.01171875 137.0957489013672 48983.51171875 137.10008239746094 36289.9765625 137.10482788085938 30095.541015625 137.11053466796875 37592.890625 137.1200408935547 29300.283203125 137.12445068359375 23643.37109375 137.12986755371094 27994.986328125 137.1332550048828 18696.859375 137.1393585205078 18848.302734375 137.14390563964844 19166.814453125 137.14920043945312 18827.87890625 137.15379333496094 19892.162109375 137.1580047607422 13623.658203125 137.16390991210938 18438.1640625 137.16741943359375 12373.314453125 137.1737060546875 17008.2265625 137.1833038330078 15510.333984375 137.1878662109375 12763.0146484375 137.19241333007812 10309.48828125 137.19691467285156 8365.794921875 137.2026824951172 13660.484375 137.20730590820312 10154.6162109375 137.21131896972656 7673.578125 137.2167205810547 9204.2431640625 137.22232055664062 11769.611328125 137.2319793701172 12280.8232421875 137.2355194091797 7137.1416015625 137.24134826660156 7255.72412109375 137.24551391601562 5926.92822265625 137.2562255859375 9055.5185546875 137.26052856445312 7210.21337890625 137.2659149169922 10834.484375 137.27557373046875 9706.345703125 137.279541015625 5462.07666015625 138.03074645996094 21073.1640625 142.86676025390625 7492.7607421875 151.03924560546875 695149.0625 155.7802734375 6840.388671875 159.9066162109375 5998.14111328125 160.22056579589844 5196.09765625 160.97657775878906 5211.384765625 166.02565002441406 31881.6015625 166.04220581054688 25242.439453125 166.07102966308594 5495.68212890625 167.0330047607422 9941.65625 181.00137329101562 14878.3232421875 181.00682067871094 7066.11083984375 181.02362060546875 8960.7509765625 181.04942321777344 2360223.0 181.07492065429688 15759.4833984375 181.08041381835938 9490.7587890625 191.31971740722656 5341.8671875 191.5446319580078 7006.6318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006676999 PEPMASS=363.105316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomoVanilicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006676999 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006676999 SCANS=786 92.72744750976562 3549.326416015625 97.25031280517578 3253.645751953125 100.56120300292969 2870.8720703125 101.76435089111328 3212.580322265625 101.78018188476562 3856.52734375 101.8319091796875 3412.57666015625 101.85797119140625 2927.849853515625 108.02130889892578 7420.42333984375 109.02857971191406 5466.2392578125 116.44412994384766 3478.093994140625 120.18131256103516 3288.874755859375 121.02912902832031 14650.1171875 122.03631591796875 16302.8544921875 124.01608276367188 13298.3505859375 126.20780181884766 4151.154296875 136.015625 52176.703125 136.05194091796875 12949.671875 137.05982971191406 300317.25 142.16897583007812 4133.33447265625 142.22996520996094 4307.58251953125 142.87130737304688 3683.744140625 151.0391387939453 36143.078125 151.19949340820312 3442.302001953125 152.34445190429688 2846.459228515625 165.85841369628906 3671.21240234375 165.93472290039062 7899.3232421875 165.9800262451172 7553.67578125 166.01417541503906 5163.0458984375 168.6331329345703 3269.51708984375 180.9496612548828 12220.87890625 180.95657348632812 11313.892578125 180.96437072753906 13494.12890625 180.97134399414062 13438.8125 180.98634338378906 18256.072265625 180.99363708496094 18935.529296875 181.00103759765625 20771.998046875 181.00808715820312 18611.546875 181.0161590576172 33931.15625 181.0491485595703 4005710.0 181.06715393066406 30407.634765625 181.07484436035156 26898.09375 181.08905029296875 27428.0078125 181.0967559814453 21602.75390625 181.10397338867188 19027.349609375 181.111328125 15709.9814453125 181.118896484375 14186.212890625 181.1261444091797 16316.8671875 181.1334686279297 11072.6826171875 181.1633758544922 9138.0380859375 181.17010498046875 10205.1875 181.1780548095703 9534.046875 181.1845703125 7361.98681640625 181.27420043945312 6126.296875 181.28077697753906 4879.54541015625 186.9095916748047 2874.744384765625 191.90036010742188 2883.329345703125 198.45933532714844 5008.279296875 212.3895721435547 3759.35986328125 212.47474670410156 3429.404296875 212.7445068359375 3474.66552734375 235.41165161132812 3364.8251953125 246.59190368652344 3583.590576171875 254.959228515625 2982.841064453125 261.73309326171875 4119.01416015625 269.9490051269531 4015.8828125 317.0112609863281 6379.6943359375 318.1040344238281 8160.2099609375 318.57550048828125 3834.528564453125 319.10369873046875 4394.88232421875 339.62628173828125 13008.0263671875 341.8599853515625 7212.05419921875 348.7695617675781 3688.623779296875 351.0254821777344 3563.2958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677000 PEPMASS=181.050964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomovanillicAcid_neg_plasma_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677000 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677000 SCANS=357 51.62315368652344 2770.78759765625 56.60110092163086 5923.3955078125 56.61237716674805 8560.953125 56.61904525756836 4007.774169921875 56.62178421020508 5421.0380859375 56.629173278808594 4891.98486328125 56.63106155395508 6044.78662109375 56.65015411376953 3321.12890625 56.65702819824219 5006.50341796875 56.663787841796875 3909.45556640625 56.67676544189453 4373.24951171875 56.68936538696289 3280.27392578125 56.70104217529297 3173.29931640625 57.92597961425781 2795.000732421875 60.55860137939453 2856.063720703125 63.84262466430664 3554.786376953125 72.03083038330078 3343.86572265625 72.71488952636719 4557.8203125 72.73548126220703 4842.89111328125 72.74553680419922 3097.29833984375 72.75439453125 3099.20751953125 72.77178192138672 3278.982666015625 72.80619812011719 3402.632568359375 76.14215850830078 2985.968017578125 77.34668731689453 2660.759765625 77.64813995361328 3138.56787109375 81.03508758544922 4232.56689453125 82.22036743164062 2978.333740234375 85.05406951904297 6301.1474609375 88.41885375976562 3153.707275390625 91.01968383789062 3482.392578125 91.85325622558594 2802.349853515625 92.0271987915039 8515.9951171875 93.03502655029297 5401.3564453125 93.72607421875 2910.591796875 94.0875473022461 3213.1591796875 96.79871368408203 4612.61376953125 96.80543518066406 5172.6943359375 96.8123779296875 2944.32666015625 96.85009002685547 2951.921875 96.8543701171875 2951.042236328125 96.8634033203125 3192.139404296875 96.90248107910156 4146.70458984375 105.03511810302734 54354.5859375 107.05074310302734 68855.796875 108.02230834960938 21672.001953125 108.05501556396484 2632.868408203125 109.03030395507812 13907.177734375 119.01451873779297 11825.6171875 121.03015899658203 28929.634765625 122.03787231445312 314371.5625 123.04583740234375 19693.8984375 123.91564178466797 3737.26904296875 124.01698303222656 25961.01953125 135.20150756835938 4350.779296875 135.3015594482422 4361.71630859375 136.0171661376953 109574.9765625 136.05368041992188 14436.111328125 136.97091674804688 4167.89794921875 136.98532104492188 4440.13037109375 136.9907989501953 5964.982421875 137.0005340576172 8409.5859375 137.0096893310547 6376.53125 137.01441955566406 7186.9794921875 137.02406311035156 12862.9208984375 137.0294647216797 11760.8896484375 137.03892517089844 13677.9140625 137.04290771484375 11791.7822265625 137.0612335205078 2415347.25 137.07757568359375 9914.9638671875 137.0814666748047 9324.90625 137.08734130859375 13775.2607421875 137.09661865234375 9579.80078125 137.1016845703125 8823.517578125 137.11154174804688 7697.236328125 137.11508178710938 5462.87744140625 137.12109375 5903.8349609375 137.1262664794922 7117.029296875 137.13595581054688 4891.98193359375 137.14039611816406 5062.57568359375 137.15049743652344 3284.386474609375 137.15438842773438 3268.814453125 140.57203674316406 3600.45458984375 141.1736602783203 3356.813232421875 141.9429931640625 3029.105224609375 142.99143981933594 3274.430419921875 151.0404510498047 49785.8515625 151.3280792236328 3156.10400390625 166.0276336669922 16274.400390625 167.26817321777344 4049.701904296875 170.6591796875 2986.119384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677001 PEPMASS=363.108429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomovanillicAcid_neg_plasma_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677001 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677001 SCANS=362 85.05532836914062 5154.81201171875 93.7694091796875 3222.0224609375 96.76703643798828 3139.11962890625 96.79375457763672 5027.08447265625 96.82145690917969 3745.1220703125 96.89232635498047 3660.131591796875 102.86663818359375 3308.986328125 108.7071762084961 3067.463623046875 109.78790283203125 2924.8984375 122.7852554321289 3288.5 129.12171936035156 2590.596923828125 129.1273193359375 2772.17236328125 131.24253845214844 3681.3232421875 134.45489501953125 3347.5126953125 135.18356323242188 2877.052001953125 135.19210815429688 3491.978515625 135.31658935546875 3907.632080078125 137.05299377441406 3987.413330078125 137.5839080810547 3081.0751953125 142.98403930664062 3557.144287109375 142.9945831298828 2970.466796875 156.38040161132812 3077.5419921875 167.2776336669922 3787.887451171875 173.0106964111328 6709.85791015625 173.51385498046875 3322.154052734375 174.16468811035156 2944.13330078125 179.2109375 3007.433837890625 199.2433319091797 4200.66748046875 201.91793823242188 2855.0654296875 201.9390411376953 6323.8984375 202.104736328125 6355.87451171875 202.189453125 5786.44970703125 213.59413146972656 3699.102294921875 230.2305908203125 3243.549072265625 283.844970703125 10097.4912109375 302.9613342285156 3500.8203125 304.4185485839844 2806.460205078125 306.9533386230469 3214.587890625 340.2183532714844 16962.412109375 341.3793029785156 8170.896484375 353.0796203613281 12730.09765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677002 PEPMASS=181.050842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomovanillicAcid_neg_urina_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677002 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677002 SCANS=393 51.66801071166992 2979.27587890625 51.66901779174805 2908.193359375 54.416404724121094 2830.03857421875 55.76850509643555 4088.7109375 55.771690368652344 5764.37353515625 55.77477264404297 4523.11767578125 55.7806282043457 9163.7470703125 55.7880859375 5697.76611328125 55.79252243041992 3020.28857421875 55.79639434814453 7693.6123046875 55.804527282714844 4103.31396484375 55.81349563598633 3574.525634765625 55.819820404052734 2921.951904296875 55.82191848754883 3394.535888671875 55.83193588256836 3865.250244140625 55.833984375 2905.08251953125 55.8468132019043 3270.396240234375 61.26560974121094 3154.830810546875 69.04924011230469 2745.389404296875 71.64246368408203 3162.2431640625 71.65243530273438 3703.365966796875 71.66144561767578 5002.94873046875 71.6659927368164 5520.69970703125 71.68291473388672 3317.226806640625 71.68509674072266 3472.60546875 71.70146942138672 4165.9052734375 71.71915435791016 3536.41357421875 72.05149841308594 2799.375244140625 75.62474822998047 2782.01318359375 76.36089324951172 3473.475830078125 76.89432525634766 3359.58447265625 81.03532409667969 4047.3466796875 83.24049377441406 2768.661865234375 85.13121032714844 3167.876220703125 85.21765899658203 3359.6162109375 85.56645202636719 3272.264404296875 85.6827621459961 2780.217041015625 87.70201873779297 3234.400390625 87.89822387695312 2968.48486328125 88.27088928222656 2879.686279296875 88.2730712890625 3276.091796875 91.01902770996094 4685.66357421875 92.02729797363281 5085.20068359375 92.8530044555664 3403.2890625 93.03496551513672 10695.9755859375 95.36847686767578 3470.2333984375 95.37924194335938 3025.01025390625 95.39117431640625 2857.892822265625 95.40545654296875 3416.848876953125 95.42362213134766 3040.036376953125 95.42674255371094 2490.951904296875 95.43601989746094 3888.627197265625 95.44689178466797 2824.113525390625 95.46688079833984 3842.7841796875 105.03509521484375 60965.81640625 107.05073547363281 81824.8125 108.02228546142578 23524.533203125 109.02997589111328 13221.9736328125 113.68894958496094 2675.3955078125 119.01447296142578 11771.865234375 121.03034973144531 30032.65625 121.96430969238281 3389.454833984375 122.0378189086914 376485.90625 123.04562377929688 20605.66796875 123.63174438476562 2806.189697265625 124.01717376708984 27621.810546875 124.61798858642578 2910.799072265625 126.36822509765625 2813.468994140625 133.2457275390625 4400.3359375 133.27943420410156 4368.41748046875 133.75039672851562 2896.459228515625 136.01710510253906 114483.8515625 136.0535888671875 20287.646484375 136.937255859375 4486.19384765625 136.94175720214844 3267.867431640625 136.9459686279297 3405.56103515625 136.95159912109375 3318.455322265625 136.96627807617188 5080.17041015625 136.98104858398438 5677.50048828125 136.9904022216797 7299.37109375 136.99530029296875 6404.5712890625 137.0046844482422 7110.7822265625 137.00912475585938 6605.3505859375 137.01463317871094 10853.88671875 137.02317810058594 10958.18359375 137.02894592285156 12276.4228515625 137.033935546875 16173.0703125 137.04319763183594 11408.1103515625 137.0612030029297 2770647.25 137.0819091796875 12520.66015625 137.08705139160156 14139.0830078125 137.09095764160156 10328.3759765625 137.0970458984375 12771.318359375 137.1007537841797 9276.3876953125 137.10568237304688 7241.85009765625 137.11158752441406 8740.0556640625 137.1157684326172 7860.68212890625 137.12100219726562 7139.82080078125 137.12567138671875 5897.10595703125 137.13040161132812 5146.13525390625 137.1346435546875 4113.0361328125 137.1406707763672 5664.7744140625 137.1448974609375 4084.691162109375 142.99029541015625 6336.1728515625 151.04051208496094 54029.2890625 166.02740478515625 20629.51953125 167.109375 3110.82568359375 173.0174560546875 4795.28759765625 173.76315307617188 2773.35009765625 181.04473876953125 3954.81640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677003 PEPMASS=363.108887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HomovanillicAcid_neg_urina_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HomoVanilicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677003 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677003 SCANS=394 95.36290740966797 3862.611572265625 95.36786651611328 3952.121337890625 95.37615966796875 6004.03662109375 95.39372253417969 4294.38916015625 95.49888610839844 4462.38720703125 112.16477966308594 3907.7763671875 114.42452239990234 4492.7373046875 115.88220977783203 3470.26025390625 130.0416717529297 3670.80419921875 131.63975524902344 3162.126953125 131.64273071289062 3242.2177734375 133.20082092285156 4243.7275390625 133.3845672607422 3123.41845703125 147.89736938476562 3425.041259765625 160.9800567626953 3318.814453125 161.30166625976562 3502.154541015625 162.62960815429688 3412.897216796875 167.3256378173828 3325.906494140625 167.4051513671875 5304.7861328125 170.27369689941406 3408.642333984375 171.10476684570312 4325.6435546875 173.017333984375 7752.13916015625 178.33546447753906 3904.759765625 180.93887329101562 3632.938232421875 192.32159423828125 3932.406494140625 199.0096893310547 5146.7333984375 199.0684356689453 4615.57958984375 199.13685607910156 5926.91064453125 199.60279846191406 4971.5078125 206.67138671875 6216.4560546875 261.5677490234375 4974.23095703125 283.84478759765625 11205.7939453125 324.24334716796875 3906.7734375 329.07861328125 3897.909912109375 330.6687316894531 3422.4140625 340.50469970703125 20806.63671875 341.63995361328125 7590.31982421875 344.295166015625 3258.3046875 353.095458984375 12000.8291015625 374.0443115234375 3834.033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677004 PEPMASS=391.284027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HyodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HyodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-SIBKNCMHSA-N PUBMED=5283820.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677004 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677004 SCANS=1187 95.26762390136719 4458.14892578125 95.52639770507812 5562.3251953125 97.36247253417969 7197.40673828125 97.37274169921875 6641.9423828125 97.55306243896484 5229.49169921875 98.10554504394531 4599.72900390625 98.27384185791016 5385.05859375 98.2861557006836 7977.52978515625 98.2947998046875 4992.130859375 100.3382339477539 5317.82763671875 102.18719482421875 4333.427734375 103.84048461914062 4932.943359375 104.2485122680664 3988.216552734375 104.2539291381836 3613.6552734375 104.45166778564453 4900.04296875 104.47676849365234 4719.40771484375 130.99400329589844 5213.412109375 138.6875 5245.67333984375 140.7787322998047 5574.72705078125 143.06051635742188 4369.85888671875 143.6561737060547 5399.32421875 144.86241149902344 4482.3564453125 145.7332305908203 5366.7275390625 163.07737731933594 5210.74560546875 165.9355926513672 5337.9775390625 165.98150634765625 8140.84228515625 165.99327087402344 9430.1630859375 166.0267791748047 7286.80419921875 172.78677368164062 5078.44140625 194.83937072753906 4958.5078125 196.11720275878906 5031.8447265625 199.09323120117188 6045.82470703125 210.33712768554688 4856.50390625 254.72103881835938 4569.4013671875 255.52810668945312 5207.16259765625 256.52484130859375 4472.77490234375 292.8705749511719 4967.4453125 294.1913757324219 4368.76220703125 294.6357727050781 4952.21435546875 294.65948486328125 5768.52294921875 305.0318908691406 5159.56396484375 311.1141662597656 5209.4765625 311.3605041503906 4807.5791015625 312.6233215332031 4465.77587890625 315.8320007324219 5896.75927734375 317.4068603515625 5407.0791015625 317.43701171875 5170.15771484375 318.9883117675781 5186.966796875 322.25054931640625 6619.5361328125 322.4302978515625 5404.77587890625 322.5679931640625 4893.6328125 323.8446044921875 5445.03759765625 324.8908996582031 4512.9169921875 324.92498779296875 5268.439453125 326.5167541503906 5564.6015625 327.2677001953125 9603.4541015625 329.2843933105469 45939.6953125 330.5508728027344 5284.56884765625 331.5452575683594 6392.3271484375 331.6112976074219 7983.74560546875 333.8797302246094 5170.06591796875 333.9244079589844 5216.5625 335.3781433105469 5984.8076171875 336.0689697265625 6714.7060546875 336.998779296875 8156.19482421875 337.2466735839844 5706.1083984375 337.42340087890625 5531.1162109375 338.0973205566406 5568.904296875 339.6109313964844 6909.4150390625 339.6565856933594 6011.96044921875 339.8980407714844 8321.9072265625 340.2342834472656 7934.55615234375 341.16973876953125 4753.87744140625 341.37841796875 7214.068359375 341.5722351074219 5882.4931640625 342.3447570800781 4894.58935546875 342.7944030761719 7439.09130859375 342.8565368652344 8491.884765625 342.9307861328125 9095.7001953125 343.0360107421875 15439.90234375 343.1020812988281 9159.5380859375 343.1710205078125 11085.8828125 343.26220703125 5615.2177734375 343.48638916015625 8660.4931640625 343.7358703613281 7494.7021484375 343.7904052734375 6494.88818359375 343.85064697265625 5447.58935546875 344.02862548828125 14692.443359375 344.1112060546875 10175.3271484375 344.781494140625 9355.337890625 344.9465026855469 7376.54443359375 344.970458984375 7739.482421875 345.1061096191406 9802.3525390625 345.22125244140625 4967.62255859375 345.33642578125 12419.87890625 345.4021301269531 9586.4794921875 345.6828308105469 7040.013671875 345.8411560058594 4701.48193359375 345.9019775390625 7724.16015625 345.9657287597656 10135.666015625 346.38409423828125 8185.9560546875 346.4161071777344 9039.248046875 346.5216064453125 10734.3623046875 346.5700988769531 10439.6005859375 346.68048095703125 14777.0048828125 346.9299621582031 10105.876953125 347.2065124511719 5495.98681640625 347.333740234375 6117.1953125 347.385986328125 11034.787109375 347.56134033203125 6599.43359375 347.806640625 13576.591796875 347.8661804199219 12222.9267578125 347.9981384277344 6083.66943359375 348.2080078125 8473.537109375 348.2843017578125 11213.6201171875 348.3321838378906 7474.22412109375 348.4041748046875 6350.33642578125 348.66876220703125 6444.25146484375 348.72589111328125 9436.63671875 348.7945251464844 8215.4052734375 348.8673095703125 6266.646484375 348.9114685058594 8062.5810546875 348.9723815917969 7112.15869140625 349.0174560546875 7783.49951171875 349.04608154296875 8359.173828125 349.1800842285156 8292.22265625 349.3165588378906 8964.6962890625 349.4212951660156 8660.248046875 349.6317138671875 5053.3359375 349.6569519042969 4814.853515625 349.747314453125 9342.236328125 349.8171691894531 8873.916015625 349.8745422363281 5773.396484375 349.9582214355469 6190.23388671875 350.0840148925781 13019.5380859375 350.3024597167969 9197.0712890625 350.4172058105469 7158.328125 350.4722900390625 5589.0927734375 350.8013916015625 5115.71826171875 351.0788269042969 8494.8017578125 351.15118408203125 10674.55859375 351.53253173828125 5275.54443359375 351.6353454589844 10206.318359375 351.6608581542969 9675.873046875 351.7660827636719 9121.3271484375 351.846923828125 5759.8271484375 352.10345458984375 9228.75390625 352.17047119140625 11491.6845703125 352.2210693359375 9404.48046875 352.74639892578125 5969.01513671875 352.80322265625 6742.07373046875 352.8456726074219 5918.87841796875 352.91400146484375 5163.28857421875 353.1465148925781 11608.4951171875 353.247802734375 7990.419921875 353.3182067871094 7240.970703125 353.36419677734375 8713.6640625 353.6941833496094 12125.2763671875 353.89990234375 7667.92822265625 354.5839538574219 5413.59375 355.2641906738281 57667.87109375 355.39569091796875 5759.18017578125 355.4375 6674.49267578125 355.7820129394531 5443.2724609375 355.9482116699219 4660.24609375 356.4101867675781 6108.0458984375 356.5411376953125 5791.90087890625 357.3211975097656 5774.5458984375 357.40643310546875 6101.5068359375 357.53216552734375 6268.34375 358.2170104980469 6066.84765625 358.28875732421875 6350.7509765625 358.49993896484375 5193.7509765625 358.8272399902344 7082.51220703125 358.9958801269531 6290.58642578125 359.05657958984375 6304.97607421875 359.1579284667969 4994.490234375 359.3498229980469 6045.283203125 359.5032043457031 5432.11865234375 359.79583740234375 5118.98876953125 359.9430847167969 6901.13427734375 360.8914489746094 6528.861328125 361.4060974121094 6493.64111328125 361.7965393066406 5219.22216796875 361.9369812011719 5358.3271484375 362.1018371582031 6263.42626953125 362.8168640136719 6957.8515625 362.8793640136719 5529.43505859375 363.25177001953125 9805.390625 363.7142639160156 6955.1572265625 363.8123779296875 5860.5615234375 364.04827880859375 7772.01611328125 365.3610534667969 6864.20361328125 365.5399169921875 6611.75439453125 366.79278564453125 6175.4970703125 366.9952697753906 5501.853515625 370.612060546875 5146.60205078125 371.5014953613281 8382.439453125 373.1995849609375 7064.83984375 373.21685791015625 5964.50244140625 373.274658203125 476261.1875 376.6600341796875 5369.37939453125 384.6824645996094 5219.77978515625 386.54913330078125 5974.64013671875 386.5859375 7070.48046875 387.5644836425781 5186.109375 387.6114807128906 17032.056640625 387.6913146972656 6650.62451171875 387.7123718261719 8142.31298828125 388.6148376464844 6870.66455078125 389.1305847167969 19779.77734375 389.1634521484375 9312.5146484375 389.22906494140625 9935.6357421875 389.71209716796875 11726.8232421875 390.1309814453125 10631.0458984375 390.17840576171875 7856.89453125 390.2236022949219 12636.095703125 390.3202819824219 7032.70068359375 390.34075927734375 9955.7939453125 390.3919677734375 14385.9296875 390.4072265625 14051.302734375 390.4559326171875 14792.001953125 390.4820861816406 11055.01953125 390.5062255859375 10782.0888671875 390.526611328125 12651.1259765625 390.5725402832031 16873.140625 390.5956726074219 9970.490234375 390.6212158203125 11699.4052734375 390.67376708984375 8520.05859375 390.69091796875 16159.607421875 390.78375244140625 19925.345703125 390.80914306640625 13942.60546875 390.8312683105469 16357.9873046875 390.8570556640625 12474.849609375 390.8996887207031 29910.365234375 390.9266052246094 17082.1875 390.949951171875 21945.482421875 390.97113037109375 23771.408203125 391.0172424316406 31499.052734375 391.0406188964844 44437.29296875 391.0861511230469 50977.37890625 391.13470458984375 48143.078125 391.15838623046875 62158.51171875 391.21026611328125 147589.671875 391.2297058105469 203420.515625 391.2850646972656 8118913.5 391.35150146484375 97844.6328125 391.390625 76068.9609375 391.43719482421875 66450.890625 391.4642028808594 44848.34375 391.4905090332031 26983.138671875 391.5090026855469 42467.4453125 391.5555114746094 27463.26953125 391.5811767578125 24332.287109375 391.6026611328125 27401.4765625 391.6314392089844 18079.796875 391.6483459472656 24942.8203125 391.6944580078125 23758.69140625 391.7228088378906 14137.869140625 391.7435607910156 18104.328125 391.7690734863281 10851.1826171875 391.7947998046875 10744.6318359375 391.81304931640625 15688.2255859375 391.8591613769531 18961.787109375 391.9070129394531 13657.7734375 391.9580993652344 7323.19580078125 391.9774475097656 11115.2138671875 392.0249328613281 20137.01953125 392.0926818847656 16311.0263671875 392.16741943359375 10899.1884765625 392.21026611328125 17239.900390625 392.2884826660156 89548.046875 392.3789367675781 8133.8115234375 392.42236328125 15306.5283203125 392.84722900390625 9166.6328125 392.8941955566406 10105.44140625 393.3860168457031 12059.248046875 393.4974060058594 18898.966796875 394.0259094238281 6929.62451171875 394.73944091796875 6498.1123046875 394.9406433105469 13897.5048828125 394.9998474121094 7925.05859375 395.0434875488281 16818.892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677005 PEPMASS=783.575317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HyodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HyodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-SIBKNCMHSA-N PUBMED=5283820.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677005 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677005 SCANS=1188 205.46548461914062 3436.0576171875 207.92245483398438 3524.50634765625 209.42262268066406 3505.3291015625 221.736572265625 3354.22119140625 230.74977111816406 3185.429931640625 254.51914978027344 3688.52880859375 264.77874755859375 4103.6767578125 321.9871826171875 3594.17578125 326.1955261230469 3574.034912109375 340.2416076660156 7679.4443359375 341.01953125 3286.794189453125 385.8317565917969 3334.0966796875 468.2614440917969 4879.6904296875 480.242431640625 6041.08984375 571.5353393554688 4688.03857421875 663.8173217773438 4529.267578125 663.9244995117188 10289.4580078125 664.0391235351562 11040.033203125 664.1611328125 15510.5283203125 664.3016967773438 4941.92822265625 674.2989501953125 12026.6142578125 677.1060180664062 3406.763427734375 691.5703125 5320.12939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677006 PEPMASS=391.284851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HyodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HyodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-SIBKNCMHSA-N PUBMED=5283820.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677006 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677006 SCANS=1535 95.33892059326172 5940.310546875 95.54176330566406 7014.79296875 106.44291687011719 5459.91162109375 114.0091323852539 6162.3408203125 143.84490966796875 5442.38330078125 144.01788330078125 6551.5849609375 145.26109313964844 5880.62890625 149.162353515625 8131.96044921875 150.30230712890625 8166.01708984375 165.89212036132812 12540.4384765625 165.9181365966797 6618.8115234375 176.4574432373047 7696.82373046875 177.2677001953125 6652.1357421875 182.78890991210938 5625.8369140625 194.54006958007812 5867.93603515625 199.5403289794922 6150.45849609375 205.52108764648438 6070.38916015625 208.39630126953125 6656.49658203125 302.1755676269531 6450.94384765625 327.2715148925781 17389.927734375 329.28472900390625 72757.625 340.6186218261719 11332.375 355.2635192871094 87011.7578125 367.714599609375 6582.19091796875 367.832275390625 5919.98095703125 367.8703918457031 6315.349609375 372.3649597167969 11206.3408203125 372.437744140625 6868.60205078125 373.11187744140625 13744.427734375 373.1548767089844 17084.40625 373.20343017578125 26360.029296875 373.2199401855469 30608.505859375 373.2747497558594 892458.6875 373.339599609375 25947.42578125 373.3702392578125 21515.591796875 373.41290283203125 12777.9599609375 373.4388732910156 10014.0712890625 375.4323425292969 6004.8388671875 376.34405517578125 6666.98828125 377.722900390625 6959.595703125 381.995849609375 5733.36767578125 387.50054931640625 8974.447265625 387.71051025390625 7661.31005859375 387.9931640625 10089.1357421875 388.0683288574219 7166.62890625 389.32073974609375 8354.0390625 390.5322265625 8657.7265625 390.5486755371094 9631.5361328125 390.64862060546875 11314.0048828125 390.6640625 10522.865234375 390.71197509765625 8103.1162109375 390.8089904785156 15034.904296875 390.8465881347656 13445.166015625 390.974365234375 13902.2001953125 391.01434326171875 21650.923828125 391.04669189453125 9525.466796875 391.06658935546875 15222.044921875 391.08734130859375 12663.3330078125 391.16424560546875 48225.09765625 391.205322265625 84209.5078125 391.22674560546875 92391.65625 391.2855224609375 3150356.75 391.3531799316406 81661.5234375 391.38836669921875 84744.1328125 391.4325256347656 48689.7734375 391.4639892578125 30111.349609375 391.535888671875 13347.47265625 391.57989501953125 20124.02734375 391.6246032714844 15851.900390625 391.7206726074219 8600.6162109375 391.7504577636719 6601.8408203125 391.8389587402344 13257.619140625 391.88201904296875 15075.06640625 392.0276184082031 8053.86669921875 392.0605773925781 8837.4482421875 392.20904541015625 12051.5283203125 392.2884826660156 371030.625 392.35455322265625 6822.4228515625 392.392333984375 10236.1279296875 392.8965148925781 8117.81982421875 393.2718200683594 7918.9794921875 395.1141357421875 7242.6591796875 395.7345886230469 7137.3896484375 396.2498474121094 6561.27099609375 399.838623046875 7567.142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677007 PEPMASS=783.577026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/HyodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=HyodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-SIBKNCMHSA-N PUBMED=5283820.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677007 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677007 SCANS=1534 211.08518981933594 3345.81982421875 242.78530883789062 3761.505615234375 247.86973571777344 3533.012451171875 248.9525909423828 3413.425048828125 259.1862487792969 4034.6044921875 298.96044921875 3527.73681640625 340.59979248046875 8153.564453125 344.5107421875 5408.3173828125 352.90093994140625 5925.359375 389.8290100097656 3189.482421875 389.85919189453125 3092.625244140625 410.4196472167969 3523.7880859375 468.915771484375 6653.07080078125 480.339111328125 9835.3916015625 541.498779296875 4329.7958984375 577.75048828125 3566.006591796875 643.6493530273438 3955.984130859375 662.896484375 4236.00341796875 663.4408569335938 6115.51416015625 663.5781860351562 19100.12890625 675.24072265625 10227.5908203125 691.6898193359375 9378.9912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677008 PEPMASS=174.055969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_aceticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_aceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677008 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677008 SCANS=625 51.857322692871094 3368.740478515625 51.89580154418945 3194.161376953125 56.21427917480469 2809.6982421875 56.54765701293945 3362.74365234375 56.90733337402344 3796.264892578125 56.91581344604492 4142.94287109375 56.92030334472656 6003.197265625 56.92271423339844 13818.826171875 56.92795181274414 11827.1787109375 56.93519592285156 26345.15625 56.9385986328125 4858.24169921875 56.9420280456543 21012.6640625 56.94743728637695 16166.1640625 56.95081329345703 18265.888671875 56.95507049560547 10027.9541015625 56.95964431762695 11444.525390625 56.964656829833984 7492.53466796875 56.96955871582031 11718.728515625 56.97244644165039 10138.38671875 56.975032806396484 18577.271484375 56.97881317138672 7996.02978515625 56.98140335083008 4129.90185546875 56.98478317260742 7288.99072265625 56.98820114135742 11164.8916015625 56.99125671386719 4778.95068359375 56.99386978149414 4997.3017578125 56.996177673339844 6404.8505859375 56.99882507324219 5654.0029296875 57.00171661376953 12728.1103515625 57.00851821899414 9185.8349609375 57.01127624511719 6650.88525390625 57.01443862915039 11882.2177734375 57.02117919921875 6744.93212890625 57.02665710449219 5928.37158203125 57.03343963623047 5104.37548828125 57.036014556884766 3351.32958984375 57.03919982910156 4898.3408203125 57.05210876464844 4113.27197265625 59.90158462524414 3043.30712890625 62.4201545715332 2582.16748046875 64.39256286621094 2845.8681640625 65.94786834716797 2712.502685546875 73.09300994873047 3717.885498046875 73.10747528076172 4039.0400390625 73.11080169677734 6809.7001953125 73.11592864990234 7000.97998046875 73.12551879882812 15104.3564453125 73.13533020019531 11453.619140625 73.13905334472656 3223.468994140625 73.14350128173828 13415.6533203125 73.14997863769531 14069.79296875 73.16757202148438 8598.224609375 73.17527770996094 10026.0302734375 73.17963409423828 8062.36279296875 73.1883544921875 8339.287109375 73.20362854003906 7471.33154296875 73.20777893066406 6351.41455078125 73.21456909179688 4417.02099609375 73.22235870361328 4222.7958984375 73.22645568847656 5138.79052734375 73.24019622802734 4098.57421875 73.26543426513672 2873.04345703125 73.26817321777344 3157.158203125 73.55525970458984 2891.275634765625 77.00879669189453 3247.9619140625 82.3339614868164 3301.313720703125 84.99781036376953 14921.3623046875 85.0115966796875 3776.62109375 90.2762222290039 2743.212646484375 95.02175903320312 3545.042236328125 96.0765380859375 3447.819580078125 97.33255767822266 3117.434814453125 97.34803771972656 5879.189453125 97.35302734375 7417.78662109375 97.365234375 7612.83349609375 97.37887573242188 12088.205078125 97.38545989990234 5595.89599609375 97.396484375 4972.51220703125 97.41163635253906 5696.24609375 97.42298889160156 9370.01953125 97.44378662109375 7051.15869140625 97.4575424194336 4658.8349609375 97.4734878540039 7577.0556640625 97.50274658203125 5318.57958984375 97.55724334716797 3215.8447265625 109.51187133789062 3169.0546875 114.28804779052734 3276.81982421875 120.26288604736328 8535.71484375 126.23820495605469 3356.560791015625 130.06613159179688 178053.015625 132.4335479736328 2715.590087890625 135.01312255859375 2975.738037109375 135.95741271972656 4227.88427734375 135.9695587158203 3731.965087890625 135.98219299316406 6384.32080078125 136.0025634765625 9112.7431640625 136.0172119140625 3135.137451171875 136.02871704101562 4424.6123046875 136.03793334960938 5815.13427734375 136.04827880859375 5656.91552734375 136.05935668945312 4405.21826171875 136.07473754882812 5398.091796875 136.10972595214844 6289.66259765625 136.15623474121094 5255.10791015625 136.1993408203125 3131.681396484375 138.93618774414062 3674.917236328125 143.12294006347656 12120.1982421875 157.07920837402344 5207.31884765625 168.10995483398438 4056.08203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677009 PEPMASS=174.05603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_aceticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_aceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677009 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677009 SCANS=821 50.61268615722656 4453.0380859375 56.32753372192383 7470.67138671875 56.33098602294922 8565.939453125 56.336952209472656 7515.2021484375 56.34004211425781 15318.845703125 56.34326171875 24148.666015625 56.34886932373047 12573.232421875 56.352439880371094 8172.462890625 56.35506820678711 22036.955078125 56.36087417602539 18516.712890625 56.364322662353516 23512.61328125 56.36773681640625 12136.9111328125 56.37189865112305 10021.4482421875 56.374786376953125 13440.744140625 56.37717056274414 8097.6640625 56.3808708190918 9319.236328125 56.3837890625 4740.6767578125 56.3861198425293 4519.12060546875 56.38862228393555 13812.4833984375 56.392967224121094 7159.59033203125 56.396728515625 7002.20556640625 56.398902893066406 4931.3564453125 56.401832580566406 14194.2822265625 56.40877151489258 8175.2958984375 56.41436004638672 13264.296875 56.421077728271484 7109.5703125 56.42380142211914 7880.42578125 56.4268913269043 9671.337890625 56.43318176269531 4608.5380859375 56.43595504760742 4200.1650390625 56.4393424987793 6889.2021484375 56.4510383605957 5054.630859375 56.56143569946289 4462.31396484375 61.30546188354492 3004.9716796875 65.80321502685547 2625.2509765625 65.80670928955078 2994.216796875 68.38887786865234 2832.19482421875 70.96229553222656 3721.8857421875 71.31546783447266 2768.88232421875 72.32918548583984 2985.93798828125 72.34661865234375 4619.830078125 72.3599624633789 5775.93896484375 72.36479949951172 14315.2724609375 72.36924743652344 3707.447998046875 72.37293243408203 7953.75732421875 72.37759399414062 6172.75634765625 72.38301086425781 16425.162109375 72.39095306396484 12907.513671875 72.3955078125 11687.5224609375 72.4061279296875 5719.78857421875 72.41168975830078 7171.4599609375 72.41954040527344 6709.71630859375 72.42729187011719 7319.31787109375 72.4310302734375 6957.5419921875 72.43553924560547 7776.32763671875 72.4419937133789 4734.90576171875 72.4456787109375 6152.7822265625 72.4496841430664 5730.16357421875 72.4534912109375 5599.57763671875 72.45987701416016 5033.68896484375 72.4687271118164 8077.57958984375 72.48794555664062 2695.91650390625 72.50389862060547 3677.322021484375 75.13467407226562 2955.19384765625 81.58967590332031 2775.44140625 83.15605163574219 2754.1748046875 85.04934692382812 16476.580078125 88.36465454101562 4384.716796875 95.04496002197266 4014.751708984375 96.3350830078125 5572.890625 96.34117889404297 5330.57666015625 96.36316680908203 14141.1162109375 96.37532043457031 6272.0263671875 96.39311218261719 7123.87060546875 96.39767456054688 6029.01416015625 96.40512084960938 4294.8369140625 96.41778564453125 6222.46630859375 96.44357299804688 8430.3125 96.45311737060547 4771.15234375 96.45909118652344 3905.982666015625 96.47000122070312 6552.47607421875 96.48098754882812 4773.15380859375 110.6561508178711 3583.3837890625 114.92951202392578 2759.493896484375 116.82572937011719 3464.80322265625 116.93720245361328 3485.9384765625 119.86445617675781 3763.45068359375 120.29293823242188 8769.53125 124.2069320678711 3256.555419921875 130.0662384033203 160449.625 134.5337371826172 4249.9892578125 134.57936096191406 6099.29296875 134.58975219726562 9970.833984375 134.6315460205078 6732.03515625 134.64744567871094 4643.8037109375 134.667724609375 5347.23095703125 134.68377685546875 5711.623046875 134.70921325683594 5450.5537109375 134.79847717285156 3212.96923828125 143.15625 8055.86572265625 143.46595764160156 3832.421630859375 150.6195068359375 2926.073486328125 157.1167755126953 4200.92333984375 160.88253784179688 3305.489501953125 175.11817932128906 2943.126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677010 PEPMASS=188.071442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_PropionicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_PropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677010 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677010 SCANS=709 50.60414505004883 3422.21435546875 52.77962112426758 3202.46923828125 56.55263137817383 4332.41796875 56.86906433105469 2613.05810546875 56.872276306152344 8565.33203125 56.87542724609375 7274.109375 56.88081359863281 11496.3759765625 56.884521484375 21465.51953125 56.89029312133789 9387.02734375 56.893795013427734 16698.466796875 56.8979606628418 23254.06640625 56.90279769897461 18973.12109375 56.90595626831055 4582.55908203125 56.908634185791016 15338.6201171875 56.91200256347656 10368.544921875 56.91326904296875 10483.033203125 56.916446685791016 13079.580078125 56.919368743896484 7875.31005859375 56.92272186279297 9818.880859375 56.927825927734375 10603.44140625 56.9341926574707 11647.7109375 56.937862396240234 4307.49365234375 56.941070556640625 12447.697265625 56.94468307495117 9764.2255859375 56.95002365112305 4874.408203125 56.953521728515625 11762.5234375 56.95671463012695 8091.6005859375 56.96283721923828 4516.70751953125 56.966182708740234 9648.494140625 56.96908187866211 7364.90087890625 56.97528076171875 3708.19189453125 56.978885650634766 5808.7568359375 56.98147964477539 5778.41650390625 56.98762130737305 3657.030029296875 56.99125671386719 3680.33740234375 56.99528121948242 4045.306396484375 58.24091720581055 2895.45458984375 59.01410675048828 16449.95703125 59.11376953125 2658.64501953125 63.60317611694336 2764.65185546875 69.04346466064453 3573.099609375 69.06287384033203 2853.24462890625 69.0969009399414 3075.491455078125 70.78583526611328 2778.7841796875 70.96187591552734 2913.79443359375 73.03946685791016 2513.894287109375 73.04256439208984 3619.220947265625 73.05074310302734 2819.1416015625 73.05350494384766 3377.067626953125 73.05947875976562 9897.4892578125 73.06319427490234 8322.443359375 73.0745849609375 7594.49658203125 73.0799331665039 18525.39453125 73.08715057373047 10983.48828125 73.0944595336914 9428.6435546875 73.09890747070312 9541.033203125 73.10186767578125 7912.02294921875 73.11048889160156 4718.3017578125 73.11502075195312 8393.576171875 73.12370300292969 9352.5 73.13201141357422 8736.8447265625 73.13796997070312 7886.7431640625 73.14244842529297 10015.8818359375 73.14750671386719 5387.38623046875 73.1552505493164 3446.778076171875 73.16053771972656 5854.39599609375 73.16683197021484 4985.66796875 73.17347717285156 4430.94287109375 73.17866516113281 4867.5615234375 73.18513488769531 4413.32763671875 73.2029800415039 3988.433349609375 75.4426040649414 3016.792724609375 77.23273468017578 3377.58984375 80.67578887939453 2688.16796875 81.10845947265625 3614.411865234375 84.99736022949219 12767.0 85.00260162353516 5515.38916015625 87.74982452392578 3232.19677734375 88.31068420410156 3346.93994140625 88.67040252685547 3627.308349609375 88.68146514892578 5640.0830078125 91.06366729736328 2599.873779296875 91.5359878540039 3072.35498046875 92.193359375 3368.43408203125 97.25949096679688 3875.19189453125 97.26548767089844 6168.23291015625 97.28406524658203 5313.9111328125 97.29141998291016 10670.2568359375 97.3017807006836 5322.8310546875 97.31361389160156 7147.67041015625 97.31996154785156 7049.24951171875 97.34474182128906 5894.6513671875 97.35176086425781 4235.0400390625 97.36858367919922 5327.490234375 97.37908172607422 5037.3427734375 97.38648986816406 4852.638671875 97.39715576171875 4703.1083984375 97.40715789794922 5472.4375 97.4151840209961 5392.822265625 97.4243392944336 3867.58056640625 97.43574523925781 3221.426025390625 99.14557647705078 3365.275634765625 103.1934585571289 3505.459716796875 114.62113189697266 3656.995361328125 116.0506362915039 227503.40625 120.27262878417969 10920.3134765625 130.74786376953125 3042.309814453125 135.83285522460938 3449.858154296875 135.84506225585938 3968.280029296875 135.87899780273438 11264.3388671875 135.92225646972656 8583.6416015625 135.95779418945312 5590.5771484375 135.97622680664062 5108.9462890625 135.9907989501953 2667.590087890625 136.02346801757812 4141.25830078125 136.0506591796875 3477.5009765625 142.0661163330078 244061.453125 142.76084899902344 3202.735107421875 143.0107421875 3354.854248046875 143.13441467285156 10107.3134765625 144.08172607421875 271870.6875 157.09152221679688 4733.8037109375 191.9038543701172 9818.8232421875 198.6980743408203 6142.70947265625 199.36053466796875 7147.63330078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677011 PEPMASS=188.071503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_PropionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_PropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677011 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677011 SCANS=960 51.890987396240234 3291.867431640625 51.897499084472656 2692.087646484375 56.90906524658203 5596.556640625 56.91276168823242 8578.28125 56.91586685180664 4398.0634765625 56.92160415649414 10718.6005859375 56.92551803588867 20819.91015625 56.931846618652344 14096.7119140625 56.93476867675781 8473.8134765625 56.93852233886719 22438.330078125 56.944393157958984 21777.091796875 56.947181701660156 21053.0390625 56.949684143066406 11639.7236328125 56.9548454284668 10637.2802734375 56.957855224609375 11299.333984375 56.961116790771484 6542.91015625 56.96384811401367 9649.826171875 56.96929168701172 8102.0078125 56.9724235534668 12497.3779296875 56.975807189941406 11885.21875 56.97892761230469 4040.953125 56.98237228393555 5036.7841796875 56.98567199707031 12268.939453125 56.9918212890625 7055.11572265625 56.995147705078125 6897.82568359375 56.9984130859375 11151.2080078125 57.002010345458984 3774.278564453125 57.004337310791016 4658.423828125 57.010826110839844 8447.541015625 57.01675796508789 4439.59326171875 57.02369689941406 6640.9736328125 57.03664016723633 4953.3984375 57.054954528808594 3296.646484375 59.014129638671875 27090.6875 64.37957000732422 2970.213134765625 64.72051239013672 3121.5361328125 67.84391784667969 3207.8876953125 68.05194854736328 3447.360107421875 68.1598892211914 3147.024169921875 69.25916290283203 2907.044677734375 72.10871124267578 3307.74267578125 73.11190032958984 9075.1044921875 73.11541748046875 9991.0537109375 73.12203979492188 5780.37158203125 73.1325912475586 14758.6279296875 73.13992309570312 12401.8935546875 73.147216796875 7405.75537109375 73.15113830566406 5303.00146484375 73.15582275390625 8169.3896484375 73.16792297363281 8568.119140625 73.17594909667969 5628.86767578125 73.18511962890625 9726.369140625 73.19532775878906 5890.50732421875 73.20199584960938 7220.69677734375 73.2067642211914 3508.763671875 73.20938873291016 4943.9814453125 73.21957397460938 4530.53662109375 73.22740936279297 4144.69482421875 73.23200988769531 3535.58154296875 73.23622131347656 3583.78173828125 73.23828125 3792.23779296875 79.84210968017578 3143.075927734375 80.00116729736328 3339.871337890625 82.3755874633789 3118.790283203125 84.99629211425781 5387.45703125 85.0022201538086 15037.9560546875 85.01532745361328 4851.9873046875 88.29531860351562 3960.71240234375 88.9310302734375 3182.576904296875 89.05006408691406 3647.412109375 94.87271881103516 3126.0888671875 97.32939147949219 6384.5556640625 97.33556365966797 5454.30712890625 97.34912109375 4928.73388671875 97.36211395263672 11086.6005859375 97.37272644042969 8494.9169921875 97.38336181640625 6894.31494140625 97.38969421386719 5894.23291015625 97.39691162109375 6550.04150390625 97.41484069824219 6773.23876953125 97.44151306152344 8301.1005859375 97.45667266845703 3480.274169921875 97.46929931640625 8035.87841796875 97.5524673461914 3808.27734375 99.64566802978516 3583.310546875 112.59430694580078 2768.26123046875 116.0506362915039 273547.5625 120.27360534667969 6905.2978515625 130.4014129638672 3192.240234375 135.97738647460938 8417.57421875 135.99888610839844 3197.428955078125 136.0218963623047 7568.21728515625 136.06044006347656 5008.76220703125 136.07415771484375 5769.3330078125 136.0859832763672 4786.9130859375 136.10304260253906 3689.0771484375 142.06613159179688 283083.1875 143.1351318359375 7896.93701171875 143.161865234375 4149.8544921875 144.0817413330078 300378.03125 149.35934448242188 2953.503173828125 155.795166015625 3113.05029296875 156.8143768310547 2860.8134765625 168.1272430419922 5568.47705078125 191.90423583984375 5993.03466796875 198.66265869140625 4919.4951171875 199.32325744628906 10448.599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677012 PEPMASS=399.13208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_PropionicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_PropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677012 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677012 SCANS=966 97.33927917480469 3973.07373046875 97.34542846679688 4124.1591796875 97.3576889038086 3319.137939453125 97.36231994628906 5455.1953125 97.36778259277344 10605.0146484375 97.3739242553711 11416.1591796875 97.38507080078125 5888.0400390625 97.3911361694336 4534.1689453125 97.4007568359375 4408.6337890625 97.42732238769531 7040.5703125 97.43455505371094 4461.98828125 97.4404296875 5559.884765625 97.45182037353516 5591.38720703125 97.45744323730469 9491.3876953125 97.47728729248047 3510.614990234375 97.48591613769531 8327.9365234375 97.50509643554688 3939.57666015625 97.51422119140625 4671.0849609375 97.576904296875 3353.8818359375 105.07672119140625 2908.094970703125 106.76703643798828 3082.1689453125 114.02970123291016 3064.413818359375 120.27045440673828 8488.4130859375 135.97955322265625 5950.22998046875 135.9920654296875 10605.3955078125 136.02545166015625 9228.27734375 136.04324340820312 4804.03759765625 136.05909729003906 3203.222900390625 136.08164978027344 9400.4873046875 136.12953186035156 5828.27490234375 136.15606689453125 3694.188720703125 143.1318817138672 9149.1552734375 145.0010986328125 3576.87548828125 168.13055419921875 3995.374755859375 191.89976501464844 9936.572265625 198.6135711669922 3245.093017578125 198.66360473632812 7490.4736328125 199.3240966796875 10165.484375 203.11968994140625 5468.17919921875 203.13870239257812 10128.3896484375 203.1712188720703 4960.56787109375 203.18612670898438 5060.93408203125 203.22775268554688 6610.2841796875 203.2471466064453 5909.40283203125 203.28045654296875 4439.01513671875 203.30599975585938 10796.806640625 203.3885955810547 7302.87744140625 203.47105407714844 5218.95849609375 207.56883239746094 5854.26806640625 239.70896911621094 8144.8056640625 246.99542236328125 2839.038818359375 249.68609619140625 4128.11865234375 262.7068786621094 5792.39404296875 278.55035400390625 4393.6240234375 278.605712890625 4664.45166015625 278.76776123046875 4592.2373046875 280.700927734375 3501.38525390625 280.76104736328125 4209.08642578125 283.84735107421875 12149.6416015625 294.2394104003906 3782.150146484375 300.2409973144531 3976.446044921875 307.8912658691406 7937.85546875 335.9416809082031 4112.36328125 336.100830078125 6589.8603515625 340.00927734375 27519.212890625 343.1266174316406 7942.4619140625 353.4455261230469 5629.08935546875 384.19317626953125 3526.001708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677013 PEPMASS=202.050751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_pyruvicAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_pyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677013 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677013 SCANS=507 56.51620101928711 2671.046630859375 56.54487609863281 3713.724609375 57.20490646362305 4290.330078125 57.21731185913086 13965.51171875 57.22118377685547 13140.3251953125 57.224021911621094 9188.69921875 57.226593017578125 13696.1796875 57.229331970214844 18516.0625 57.23302459716797 18580.521484375 57.23701858520508 12938.955078125 57.2413215637207 7535.9423828125 57.24302673339844 9026.7890625 57.246089935302734 14238.357421875 57.24949264526367 15790.7197265625 57.25163269042969 15938.9248046875 57.257320404052734 9936.505859375 57.26032638549805 13809.3017578125 57.26307678222656 6530.57666015625 57.26775360107422 13512.83984375 57.27350616455078 10401.2861328125 57.27614212036133 7485.28662109375 57.28030776977539 6623.29638671875 57.28263854980469 14428.123046875 57.28997802734375 8012.15673828125 57.29526901245117 17097.787109375 57.30029296875 2577.03515625 57.30215072631836 3442.73291015625 57.30305099487305 3505.203369140625 57.30775451660156 10822.931640625 57.31431579589844 3489.818115234375 57.31595230102539 3806.9931640625 57.32027053833008 8303.2861328125 57.3278923034668 3431.70703125 57.33272171020508 6434.89306640625 57.34553909301758 4011.476806640625 64.68333435058594 3189.59765625 67.1731185913086 3185.43701171875 69.5660400390625 2853.63427734375 69.84416198730469 2626.8486328125 73.48562622070312 7368.85205078125 73.49116516113281 6061.64501953125 73.49522399902344 4095.928955078125 73.49927520751953 5211.451171875 73.50344848632812 12869.7783203125 73.50950622558594 15367.279296875 73.51412200927734 6788.05908203125 73.5217056274414 9420.2333984375 73.52819061279297 12319.513671875 73.53270721435547 11817.572265625 73.54066467285156 7135.12548828125 73.5483169555664 11304.822265625 73.55926513671875 5697.611328125 73.56300354003906 5311.28955078125 73.56803894042969 9254.4326171875 73.57650756835938 6779.97998046875 73.58099365234375 9593.6953125 73.58702850341797 5792.748046875 73.59477996826172 4546.55908203125 73.59911346435547 7685.50390625 73.61727142333984 6306.22998046875 73.65445709228516 3478.234375 76.30220031738281 3092.85693359375 82.28406524658203 3820.4580078125 84.03900146484375 3028.165283203125 84.96595001220703 4800.4677734375 84.97259521484375 4920.90576171875 84.97919464111328 15363.5283203125 88.2517318725586 3868.79248046875 89.3134994506836 2673.36962890625 89.35704803466797 2680.21875 89.36196899414062 3522.835205078125 89.3900375366211 3921.15478515625 91.14906311035156 3615.522705078125 97.8396224975586 4321.4228515625 97.85177612304688 5929.3369140625 97.86016082763672 9068.7109375 97.86506652832031 7765.9384765625 97.87352752685547 3007.71435546875 97.87974548339844 5862.3837890625 97.88357543945312 6897.4013671875 97.89059448242188 9171.142578125 97.90730285644531 7933.1015625 97.9210205078125 7702.9033203125 97.94280242919922 3256.512451171875 97.94967651367188 7181.8212890625 97.96463775634766 4551.80615234375 97.9833755493164 3513.398681640625 97.99208068847656 5799.40966796875 97.99984741210938 4532.052734375 98.01130676269531 3034.651611328125 98.21220397949219 3428.81298828125 101.14691925048828 2924.195068359375 109.41421508789062 2933.338134765625 120.25164794921875 7298.68505859375 122.15628814697266 2789.80615234375 136.61004638671875 3342.445556640625 136.66278076171875 4999.18115234375 136.67877197265625 5808.802734375 136.6988983154297 3443.802001953125 136.70751953125 7809.94140625 136.72250366210938 4051.7412109375 136.74154663085938 5111.99072265625 136.75250244140625 5547.330078125 136.76657104492188 6157.77685546875 136.77784729003906 6242.6220703125 136.82533264160156 3982.967529296875 136.8395538330078 4300.4833984375 139.53477478027344 3011.325927734375 143.1095428466797 8854.4677734375 143.11766052246094 6871.2783203125 145.85720825195312 2949.51513671875 147.66355895996094 3006.411865234375 151.28384399414062 3295.764892578125 168.0491485595703 4248.0322265625 171.08787536621094 2790.2802734375 174.05770874023438 4151.111328125 180.36485290527344 3526.067138671875 191.87020874023438 7081.5634765625 191.88217163085938 6410.375 198.5669403076172 7265.05078125 199.2130584716797 10362.759765625 204.07798767089844 3774.924072265625 204.1442108154297 4436.41650390625 204.16249084472656 5664.8544921875 204.18377685546875 4773.1640625 204.2050018310547 9167.92578125 204.23321533203125 5678.58203125 204.26605224609375 7870.25439453125 204.2863006591797 6866.88720703125 204.30874633789062 4412.44482421875 204.333740234375 9864.3251953125 204.37551879882812 4134.17236328125 204.41766357421875 8593.6982421875 204.50636291503906 6461.5126953125 204.5872039794922 3974.267822265625 207.46690368652344 4597.02294921875 211.08912658691406 3432.853271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677014 PEPMASS=202.050842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Indole_3_pyruvicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Indole_3_pyruvicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677014 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677014 SCANS=652 56.31626510620117 5017.7294921875 56.31978988647461 4443.732421875 56.32499313354492 8290.46875 56.32823944091797 11805.6923828125 56.33177947998047 16052.37109375 56.337547302246094 17111.97265625 56.34018325805664 15521.916015625 56.3441162109375 20692.251953125 56.34482955932617 20545.076171875 56.3501091003418 13117.6123046875 56.355262756347656 17845.080078125 56.3581428527832 7619.60400390625 56.36002731323242 19150.673828125 56.36323928833008 13295.119140625 56.368194580078125 15704.3447265625 56.37120056152344 5009.36962890625 56.37375259399414 6481.15673828125 56.3763427734375 5877.9599609375 56.379722595214844 14098.89453125 56.38496017456055 8256.5 56.38951873779297 10336.5810546875 56.3925666809082 9986.6240234375 56.396568298339844 7801.8408203125 56.39936065673828 6741.41845703125 56.402183532714844 10491.9755859375 56.40522766113281 9309.6298828125 56.40788650512695 9654.9638671875 56.411399841308594 7352.5029296875 56.41465377807617 8328.17578125 56.41771697998047 7473.67822265625 56.42023849487305 7966.01318359375 56.42379379272461 4210.23779296875 56.427120208740234 6044.95263671875 56.4300537109375 3957.32177734375 56.43244552612305 3739.365478515625 56.4356689453125 3286.099853515625 59.863521575927734 3029.761962890625 61.05459976196289 3163.9580078125 65.76913452148438 3860.3369140625 66.0807113647461 3404.783203125 67.32501220703125 2928.763916015625 68.4551773071289 2859.533203125 68.47156524658203 2930.030517578125 70.63218688964844 3461.2578125 72.34355926513672 4009.495361328125 72.34902954101562 5776.0947265625 72.35227966308594 4842.2021484375 72.35746002197266 6346.20751953125 72.36146545410156 10988.361328125 72.36910247802734 14362.1201171875 72.37596130371094 5768.41357421875 72.37954711914062 7564.701171875 72.38321685791016 9491.1318359375 72.38700866699219 9408.3818359375 72.38972473144531 8933.234375 72.40187072753906 10388.9736328125 72.40899658203125 9275.9248046875 72.41522979736328 5113.27001953125 72.41917419433594 9770.5146484375 72.42586517333984 7189.90966796875 72.43375396728516 8093.4873046875 72.43907928466797 4177.4306640625 72.44293975830078 6327.150390625 72.45207214355469 7004.9150390625 72.45697021484375 4390.96435546875 72.46041870117188 4683.369140625 72.4697265625 5636.322265625 72.477783203125 4520.552734375 72.4947280883789 3396.152099609375 76.98444366455078 4876.9853515625 78.79293823242188 3411.3056640625 85.0408706665039 3649.262939453125 85.0538558959961 16230.470703125 87.94757080078125 3750.875 88.40343475341797 3762.849365234375 93.60873413085938 3333.35498046875 96.33150482177734 7070.54248046875 96.33602905273438 5045.91162109375 96.3441390991211 10576.58984375 96.35255432128906 4825.64404296875 96.36406707763672 7868.65869140625 96.37034606933594 8621.595703125 96.39161682128906 7572.310546875 96.40300750732422 8403.8095703125 96.41505432128906 3722.081298828125 96.41913604736328 7458.169921875 96.42893981933594 4372.38720703125 96.43423461914062 3235.82861328125 96.44354248046875 4762.580078125 96.45693969726562 4350.30126953125 96.46311950683594 4835.82666015625 96.47062683105469 5276.39013671875 96.47884368896484 3455.601318359375 96.49830627441406 3976.396728515625 102.03036499023438 3090.42724609375 103.59414672851562 3628.78759765625 120.28849029541016 10869.1015625 120.35194396972656 3040.6982421875 134.55235290527344 6446.041015625 134.5631866455078 6521.61962890625 134.5841827392578 7730.12060546875 134.59788513183594 6393.86376953125 134.62242126464844 4643.37744140625 134.63140869140625 7248.986328125 134.65599060058594 6415.1552734375 134.70191955566406 5037.021484375 134.717041015625 3652.382080078125 134.75070190429688 4022.26708984375 142.82411193847656 3297.701171875 143.15354919433594 6588.63671875 147.56068420410156 3077.86474609375 148.51841735839844 3026.678466796875 157.11163330078125 5632.34619140625 168.29635620117188 4170.92578125 171.3319549560547 2781.660888671875 189.11097717285156 3181.1162109375 191.92799377441406 9039.6494140625 192.18133544921875 2755.462158203125 198.90895080566406 6273.5673828125 199.5897674560547 9563.28515625 200.977783203125 4370.89306640625 200.9934539794922 7406.32275390625 201.01370239257812 7651.41357421875 201.03306579589844 6901.72265625 201.06475830078125 9033.7314453125 201.09645080566406 5908.54248046875 201.11622619628906 7605.09033203125 201.16180419921875 9986.5244140625 201.19773864746094 4809.90869140625 201.24798583984375 6143.8212890625 201.2781524658203 3280.387939453125 201.32974243164062 3428.607421875 201.41212463378906 2987.273681640625 207.7738037109375 6742.794921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677015 PEPMASS=212.002121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677015 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677015 SCANS=405 53.187137603759766 7489.6025390625 53.19194793701172 7615.38330078125 53.19702911376953 8560.9150390625 53.20326614379883 12466.962890625 53.20668029785156 9121.3974609375 53.20783996582031 9200.3125 53.2099494934082 6559.79931640625 53.21525573730469 6992.498046875 53.228668212890625 9756.451171875 53.24024200439453 7709.5986328125 53.25455093383789 5367.80908203125 54.57638931274414 6073.88427734375 56.23286056518555 6530.8349609375 56.895999908447266 5897.8779296875 68.30986022949219 6594.74169921875 68.33761596679688 9347.400390625 79.95768737792969 1047630.875 80.94430541992188 8473.3701171875 80.94660186767578 10553.2431640625 80.95097351074219 14307.2890625 80.95343017578125 11624.09765625 80.95463562011719 12240.9150390625 80.95745086669922 15000.3857421875 80.96551513671875 3115699.25 80.9752426147461 18365.974609375 80.97933959960938 13640.0283203125 80.98382568359375 9066.1416015625 80.98600006103516 9875.4599609375 80.98997497558594 6260.29248046875 82.11908721923828 6325.87255859375 89.85540771484375 8017.6025390625 90.96305084228516 7790.29541015625 90.9681167602539 6199.82275390625 91.75910949707031 7482.2578125 92.05057525634766 12864.076171875 92.9723129272461 7859.11083984375 93.12805938720703 7354.82666015625 96.14994812011719 7647.43701171875 103.51476287841797 8883.25 103.78072357177734 7122.76220703125 115.73251342773438 7509.34912109375 119.31666564941406 7241.5283203125 120.04586791992188 65310.8984375 132.04579162597656 957447.3125 145.94776916503906 7981.72265625 148.04217529296875 12288.13671875 148.203369140625 6962.09814453125 148.2136688232422 7417.43701171875 170.54156494140625 7405.3642578125 187.09320068359375 6545.47509765625 189.869140625 7437.322265625 206.0244903564453 7150.419921875 211.70864868164062 25564.9296875 211.71971130371094 10866.375 211.7276611328125 22717.384765625 211.7377166748047 13669.1728515625 211.74630737304688 24693.978515625 211.7574920654297 14970.4814453125 211.76449584960938 23457.751953125 211.83056640625 30773.482421875 211.83981323242188 26693.1015625 211.84878540039062 37353.3984375 211.85879516601562 30109.1484375 211.86752319335938 41234.8125 211.8772430419922 39759.98046875 211.8865203857422 37143.390625 211.89547729492188 53218.703125 211.90509033203125 46754.5859375 211.9145965576172 52413.0 211.9234161376953 65259.9296875 211.9333038330078 65503.6015625 211.94216918945312 75973.78125 211.95191955566406 86333.3984375 211.9608612060547 77902.8828125 211.96994018554688 78949.5546875 212.00242614746094 13990256.0 212.0354461669922 61440.54296875 212.04457092285156 91894.9921875 212.05465698242188 79375.4296875 212.06324768066406 73165.7421875 212.0729522705078 66259.28125 212.082275390625 58009.08203125 212.09149169921875 56659.46875 212.1009063720703 50989.6171875 212.11038208007812 44837.609375 212.1195068359375 43662.43359375 212.1289825439453 38936.6640625 212.13839721679688 35188.375 212.1474151611328 39084.11328125 212.15724182128906 30895.33203125 212.16622924804688 29625.81640625 212.17579650878906 29884.4140625 212.184814453125 27323.755859375 212.21328735351562 18614.259765625 212.22206115722656 25012.97265625 212.23228454589844 17910.376953125 212.2407989501953 22868.609375 212.2604522705078 14886.3759765625 212.2687530517578 19799.1171875 212.36439514160156 9645.8310546875 212.3716583251953 19157.26171875 212.38999938964844 15957.1171875 213.92428588867188 18027.607421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677016 PEPMASS=446.993164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677016 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677016 SCANS=415 120.33137512207031 3023.60205078125 120.86973571777344 2899.704345703125 121.58023834228516 3421.0283203125 132.0457000732422 9010.033203125 143.2058868408203 2903.627685546875 143.6001739501953 2813.990966796875 162.37310791015625 2979.314453125 189.85821533203125 3301.994384765625 211.8307647705078 4236.30517578125 211.83802795410156 3436.197021484375 211.93319702148438 6914.6064453125 211.94187927246094 8565.490234375 211.96185302734375 7100.59765625 211.96975708007812 8160.35595703125 211.97999572753906 13356.400390625 212.00228881835938 1553781.875 212.05584716796875 5536.26513671875 212.06295776367188 10357.0986328125 212.08145141601562 8834.09765625 263.138916015625 3906.146484375 283.8448791503906 6169.6064453125 286.7325744628906 3334.999755859375 295.42620849609375 3674.2890625 314.94921875 11645.44921875 341.3291015625 8956.5966796875 343.6882019042969 5178.64404296875 353.6267395019531 6857.40673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677017 PEPMASS=212.00209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677017 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677017 SCANS=401 51.97264099121094 8921.505859375 53.1379508972168 8981.5810546875 53.148895263671875 13965.25390625 53.153564453125 14971.1328125 53.16739273071289 8542.3759765625 53.17076873779297 11494.58984375 53.18849563598633 9282.490234375 53.19009017944336 8198.1904296875 53.20185852050781 8484.2578125 56.76465606689453 8322.244140625 61.092933654785156 8154.72900390625 62.051082611083984 8222.5107421875 65.77816009521484 11918.34765625 66.08277130126953 8145.875 68.26313018798828 12662.9912109375 68.27108764648438 8566.462890625 77.70946502685547 7902.2265625 77.9635238647461 8897.8115234375 79.95767211914062 1284898.5 80.9421157836914 12167.7412109375 80.94486999511719 14722.7734375 80.94874572753906 15974.6279296875 80.9510269165039 16209.1240234375 80.95545196533203 28216.908203125 80.96546936035156 3952941.0 80.97476959228516 16197.212890625 80.9774398803711 24176.59765625 80.98176574707031 18811.58984375 80.98332214355469 12468.8203125 80.98654174804688 12270.7666015625 80.99058532714844 15823.1806640625 87.93576049804688 9203.4541015625 92.05081939697266 16378.8154296875 97.65364074707031 9584.2470703125 110.79711151123047 10021.7958984375 120.04590606689453 82274.0546875 126.92671966552734 10582.01171875 126.96592712402344 11848.04296875 132.0457305908203 1183591.125 139.13568115234375 7972.73291015625 186.46371459960938 8960.064453125 189.13201904296875 10667.1357421875 189.66102600097656 13740.666015625 200.6046600341797 12446.3642578125 207.88746643066406 9735.916015625 209.01307678222656 9713.734375 211.8219757080078 20003.29296875 211.83010864257812 37789.74609375 211.84848022460938 36688.640625 211.86801147460938 27387.10546875 211.876953125 38993.17578125 211.88624572753906 40546.84375 211.89596557617188 42616.80859375 211.9048309326172 47801.76171875 211.9143829345703 53054.53515625 211.92376708984375 50459.578125 211.9330291748047 64419.046875 211.94223022460938 68972.9140625 211.95201110839844 64657.51171875 211.9607696533203 82336.75 211.96995544433594 69374.3125 212.00233459472656 13049471.0 212.0353240966797 64356.38671875 212.04507446289062 68973.0859375 212.05392456054688 81099.6875 212.06375122070312 61548.65234375 212.07301330566406 58710.62890625 212.08193969726562 65537.203125 212.09214782714844 41138.2734375 212.10064697265625 48475.1953125 212.11033630371094 41503.390625 212.11956787109375 39667.2578125 212.12911987304688 36271.28515625 212.13807678222656 33728.3671875 212.1587371826172 20710.56640625 212.16580200195312 39598.68359375 212.2135772705078 15369.1640625 212.2222137451172 23476.158203125 212.27027893066406 13257.7734375 212.2782440185547 26122.92578125 213.92254638671875 13189.28125 214.91770935058594 9929.298828125 221.79196166992188 9805.1484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677018 PEPMASS=446.993408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677018 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677018 SCANS=421 119.39944458007812 3495.95703125 170.36183166503906 4117.5869140625 179.46466064453125 3450.125244140625 189.79879760742188 3608.45458984375 212.00244140625 123361.2421875 263.1123962402344 4110.83837890625 287.3939514160156 3914.17333984375 305.06109619140625 3622.61474609375 341.32489013671875 13412.48046875 353.6437072753906 8373.4873046875 456.00927734375 3426.69775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677019 PEPMASS=212.001984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677019 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677019 SCANS=400 53.13312911987305 21785.35546875 53.1461067199707 40867.3359375 53.162864685058594 23427.779296875 53.2024040222168 32614.583984375 63.638092041015625 23636.8125 65.28130340576172 22913.521484375 66.06916046142578 32392.173828125 66.64559936523438 28431.267578125 67.96282958984375 27542.158203125 68.25563049316406 30843.748046875 75.7169418334961 24324.42578125 79.95760345458984 2728300.0 80.95742797851562 50301.03515625 80.96537780761719 10484821.0 80.97498321533203 58410.2265625 80.97724914550781 57447.515625 80.98612213134766 57189.0390625 82.23975372314453 24249.271484375 82.65272521972656 24282.06640625 82.9156723022461 20663.005859375 88.9501953125 27400.642578125 90.94568634033203 29208.765625 92.05078125 36312.55078125 98.93315887451172 27633.0859375 99.17204284667969 26097.08984375 105.64313507080078 24162.36328125 120.045654296875 188351.296875 127.05099487304688 30670.3828125 127.06783294677734 30862.70703125 127.09545135498047 32091.44921875 132.0455780029297 2260626.0 148.0394744873047 31076.025390625 153.762939453125 29041.068359375 155.1774444580078 43613.68359375 169.99908447265625 27783.107421875 173.11209106445312 42306.3984375 187.94102478027344 28198.138671875 189.28964233398438 28141.42578125 189.8219451904297 31796.67578125 212.00209045410156 694796.5 END IONS BEGIN IONS TITLE=CCMSLIB00006677020 PEPMASS=446.992981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_plasm_3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677020 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677020 SCANS=415 118.9844970703125 3537.640625 126.33248138427734 3148.698486328125 129.1433563232422 3478.577880859375 150.38180541992188 3830.94873046875 173.11044311523438 5624.97607421875 189.69122314453125 5090.1953125 189.81822204589844 4004.6875 204.0308837890625 6991.15478515625 207.39552307128906 3612.94970703125 211.08485412597656 5778.39453125 211.12379455566406 9328.322265625 211.95162963867188 10164.7978515625 211.97174072265625 21863.388671875 211.9789581298828 25512.46875 212.00238037109375 1035105.5625 212.02462768554688 18998.541015625 212.04473876953125 14066.619140625 212.0627899169922 14751.9677734375 212.30738830566406 4247.16162109375 212.31527709960938 4028.404296875 212.87539672851562 5179.59814453125 212.91552734375 8475.66015625 212.95492553710938 3702.435546875 220.43801879882812 4013.5888671875 220.49111938476562 7376.87353515625 221.45346069335938 4170.2802734375 263.1205139160156 4526.8720703125 279.1082458496094 4233.04248046875 283.84368896484375 5415.4970703125 314.9502258300781 6543.06884765625 341.1876525878906 3542.729248046875 341.29193115234375 11421.9814453125 343.66851806640625 5452.23681640625 353.288818359375 7509.6259765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677021 PEPMASS=212.00209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677021 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677021 SCANS=439 51.31001281738281 7018.85009765625 51.84312438964844 6238.76025390625 53.05207443237305 6560.640625 53.054874420166016 9747.4345703125 53.063995361328125 8187.27685546875 53.06596755981445 10735.5537109375 53.07660675048828 12778.947265625 53.086029052734375 9119.23046875 53.090240478515625 12091.3408203125 53.097694396972656 8005.8466796875 53.10929870605469 9117.0078125 53.139827728271484 8575.5693359375 54.03578186035156 6809.47119140625 58.264163970947266 6654.23974609375 58.39693832397461 6964.24267578125 59.33894729614258 6399.5537109375 61.745304107666016 6045.62744140625 66.08438110351562 8098.97412109375 67.55146026611328 6401.82080078125 67.80279541015625 7197.98779296875 68.15563201904297 9209.951171875 68.17054748535156 11042.3544921875 72.08313751220703 6678.58154296875 76.1078872680664 8107.25732421875 77.56981658935547 7630.43505859375 79.95771026611328 1423669.625 80.92904663085938 9500.2744140625 80.93115234375 12010.8173828125 80.94436645507812 17191.013671875 80.94602966308594 13094.0166015625 80.94890594482422 17709.63671875 80.95052337646484 17520.001953125 80.95285034179688 16561.693359375 80.9552993774414 22174.47265625 80.95680236816406 19091.98046875 80.96546936035156 4648904.5 80.97257995605469 23177.576171875 80.97484588623047 18374.880859375 80.97732543945312 24438.287109375 80.98177337646484 16864.046875 80.983642578125 18275.17578125 80.98837280273438 21546.607421875 80.99210357666016 9593.4541015625 80.99476623535156 8409.1123046875 80.99712371826172 10562.091796875 83.45156860351562 7307.9228515625 83.4548110961914 8059.76318359375 89.8560791015625 7250.759765625 92.05097961425781 15231.970703125 93.95453643798828 7970.765625 112.13288116455078 7254.24609375 112.20146942138672 7000.4140625 119.39460754394531 6934.8583984375 120.04576873779297 89531.0390625 123.18953704833984 6698.33837890625 132.04574584960938 1251271.625 146.2356719970703 8514.662109375 148.04090881347656 14288.5439453125 152.25302124023438 8568.68359375 157.54173278808594 8542.05078125 172.8512420654297 7227.5390625 174.6897735595703 7427.45849609375 181.5189666748047 7026.46435546875 189.33123779296875 11405.630859375 212.0023956298828 4298056.0 212.03472900390625 22809.345703125 212.04531860351562 23421.193359375 212.053955078125 26216.255859375 213.4425048828125 7564.703125 221.1139678955078 8838.2978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677022 PEPMASS=446.993286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677022 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677022 SCANS=454 126.80616760253906 3569.67578125 154.38357543945312 4451.8154296875 182.66275024414062 3376.615234375 183.91171264648438 4656.640625 196.7535400390625 3553.28076171875 198.7749481201172 3700.994384765625 200.6658935546875 4596.89599609375 203.14443969726562 4012.9306640625 203.2196807861328 3412.158203125 204.0208740234375 6495.2744140625 204.79183959960938 3924.478515625 211.0779571533203 6644.478515625 211.09632873535156 4631.9228515625 211.12875366210938 11558.8623046875 211.9351043701172 4233.1787109375 211.95094299316406 10130.8603515625 211.97982788085938 28482.703125 212.00245666503906 1139848.125 212.02493286132812 23920.640625 212.04367065429688 13588.0224609375 212.06288146972656 11896.537109375 212.0721435546875 4181.4208984375 212.87399291992188 6923.61083984375 212.92312622070312 10408.3505859375 219.54266357421875 5175.96875 220.44256591796875 5219.9599609375 220.4918670654297 7908.720703125 221.48060607910156 3828.784912109375 283.84686279296875 7350.51318359375 314.94952392578125 5476.24755859375 323.55035400390625 3647.79931640625 341.35565185546875 8688.0888671875 343.6708068847656 5909.23681640625 353.2887878417969 7344.10791015625 368.3646240234375 4227.5576171875 418.0428466796875 3334.7705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677023 PEPMASS=212.002136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677023 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677023 SCANS=439 52.143028259277344 20676.65234375 53.08384704589844 25856.728515625 53.09501647949219 36872.11328125 53.10234832763672 25226.015625 53.111175537109375 32215.73828125 53.14347839355469 27611.3046875 53.16101837158203 25153.099609375 53.1675910949707 20823.82421875 54.625091552734375 21859.33203125 63.036285400390625 26639.44140625 68.19593048095703 32575.919921875 68.2158432006836 26922.283203125 68.23919677734375 27381.203125 68.46908569335938 22267.453125 73.34345245361328 22243.3203125 75.91861724853516 21461.251953125 76.00091552734375 21175.798828125 79.95769500732422 1810541.0 80.96546173095703 7194042.0 80.97525787353516 38307.765625 80.97700500488281 35339.1015625 80.97931671142578 26939.9296875 80.9810562133789 21356.3671875 81.21337127685547 23725.86328125 85.40946197509766 24914.615234375 87.84114837646484 20203.029296875 90.81129455566406 28917.07421875 92.891845703125 21997.763671875 110.87673950195312 24138.701171875 111.55024719238281 23508.373046875 113.08306121826172 19734.318359375 115.06062316894531 22246.611328125 120.04595947265625 104557.7578125 129.7426300048828 23144.46484375 132.0457305908203 1607105.875 134.3511505126953 21466.765625 150.34304809570312 22063.82421875 189.42919921875 31067.1875 189.45669555664062 29646.8046875 197.502685546875 24091.17578125 200.64517211914062 36372.20703125 204.2921142578125 24707.685546875 211.99981689453125 52165.734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677024 PEPMASS=446.993164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677024 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677024 SCANS=453 117.76370239257812 3356.73388671875 132.0458984375 8247.40625 154.02796936035156 3636.7412109375 164.2822723388672 3400.92041015625 169.38816833496094 3732.44189453125 173.11068725585938 6584.876953125 199.02976989746094 3799.717041015625 200.644775390625 4008.699951171875 203.1894073486328 4544.302734375 204.02838134765625 7200.5576171875 211.0867919921875 6641.53515625 211.12355041503906 6734.14501953125 211.166748046875 5181.88134765625 211.9517822265625 10971.53515625 211.97122192382812 24048.05859375 211.97837829589844 24294.767578125 212.00250244140625 1055215.25 212.02911376953125 18058.693359375 212.04367065429688 12699.6416015625 212.06304931640625 12019.15625 212.1483917236328 3739.6201171875 212.15618896484375 4150.75927734375 212.16481018066406 3851.989013671875 212.87001037597656 5818.5771484375 212.91552734375 9245.7314453125 219.55673217773438 4516.10400390625 220.4889678955078 6434.3251953125 222.58074951171875 3473.961669921875 228.14199829101562 3744.177490234375 263.1335144042969 6314.853515625 283.845947265625 7476.25439453125 332.1985168457031 3989.836669921875 341.3179016113281 8245.0947265625 343.6789855957031 4604.2412109375 353.2866516113281 7644.9931640625 399.6306457519531 5116.158203125 412.31390380859375 3385.31640625 430.66400146484375 3992.501708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677025 PEPMASS=212.002075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677025 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677025 SCANS=435 51.297576904296875 6198.1142578125 53.155155181884766 10650.8818359375 53.16325378417969 12125.5849609375 53.167686462402344 10384.0107421875 53.17576217651367 12040.611328125 53.193084716796875 7260.7880859375 53.212894439697266 7072.7958984375 60.87262725830078 6025.69091796875 68.28141021728516 6094.38330078125 68.31716918945312 7946.67236328125 70.97190856933594 5943.95654296875 73.7058334350586 7063.56884765625 76.19717407226562 6307.54150390625 79.09297180175781 6233.42431640625 79.29002380371094 7301.98974609375 79.49995422363281 7466.65673828125 79.64459228515625 6949.25927734375 79.95771026611328 1329221.875 80.93779754638672 11513.1884765625 80.94226837158203 13277.677734375 80.94648742675781 19139.791015625 80.94825744628906 13371.3759765625 80.9510726928711 20787.5703125 80.955322265625 27142.58984375 80.96546936035156 4263929.0 80.97463989257812 21583.763671875 80.9774169921875 22605.763671875 80.9816665649414 15708.5185546875 80.98377990722656 19153.3359375 80.98625183105469 14912.19140625 80.99065399169922 18208.01953125 80.9943618774414 7175.5888671875 80.99713897705078 11666.75 80.99974060058594 9164.9736328125 84.98242950439453 6232.91552734375 85.3376235961914 7859.2421875 89.49688720703125 7434.3828125 92.05070495605469 19332.66015625 96.63573455810547 8747.453125 96.73113250732422 6217.77734375 112.78367614746094 6862.6357421875 113.4337158203125 6055.65625 120.02189636230469 7033.52880859375 120.04579162597656 89754.78125 127.05493927001953 6280.3798828125 131.39065551757812 6704.05810546875 132.0352325439453 9550.1220703125 132.04576110839844 1205757.5 148.04074096679688 11251.759765625 151.26902770996094 6572.36767578125 154.59515380859375 5911.99755859375 168.357177734375 7442.64306640625 173.1099090576172 11536.78515625 189.6644287109375 9508.0771484375 211.81398010253906 6430.49755859375 211.820556640625 10840.6181640625 211.9149627685547 16088.1513671875 211.92335510253906 24189.384765625 211.93345642089844 22490.98828125 211.94195556640625 34255.359375 211.95233154296875 27651.994140625 211.9605712890625 32022.556640625 211.970703125 26207.7890625 211.9796905517578 39946.2578125 212.0023956298828 5537675.0 212.035888671875 31956.830078125 212.044677734375 29806.962890625 212.05426025390625 31582.0703125 212.06358337402344 24607.8359375 212.0731964111328 23274.681640625 212.08204650878906 23195.1484375 212.09133911132812 25575.244140625 212.10159301757812 13256.3427734375 212.1099853515625 18076.0859375 214.08970642089844 6402.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677026 PEPMASS=446.993134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/indoxylSulfate_neg_urine_3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxylSulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677026 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677026 SCANS=443 111.55087280273438 4011.11865234375 132.04562377929688 7068.15576171875 139.9108428955078 3329.263427734375 160.10577392578125 3869.539306640625 163.27182006835938 4048.73486328125 164.98406982421875 3498.936279296875 171.0157012939453 3217.823974609375 172.7625274658203 3878.5498046875 173.11001586914062 4205.2548828125 200.6300506591797 5726.5126953125 203.1407928466797 4689.556640625 203.7536163330078 4465.2841796875 203.97776794433594 5034.38232421875 204.02679443359375 14189.0263671875 204.84754943847656 3065.859619140625 204.85804748535156 3436.026123046875 204.8874969482422 6190.8525390625 211.08030700683594 8203.9970703125 211.12442016601562 9915.533203125 211.5899658203125 3610.23193359375 211.5965118408203 3957.97705078125 211.66383361816406 6048.6591796875 211.68017578125 8294.7529296875 211.69981384277344 5566.06591796875 211.70875549316406 5323.328125 211.7261962890625 5022.0673828125 211.88755798339844 7424.466796875 211.8948516845703 6160.26953125 211.90402221679688 8793.0478515625 211.9343719482422 6809.13330078125 211.94155883789062 7229.51953125 211.951416015625 11936.587890625 211.97178649902344 33432.8828125 211.9796142578125 38918.984375 212.0024871826172 1620973.75 212.0251922607422 31150.056640625 212.04441833496094 18296.458984375 212.06301879882812 16886.703125 212.0721893310547 8161.75390625 212.08033752441406 5923.34423828125 212.1100616455078 9371.0927734375 212.22174072265625 7498.171875 212.2961883544922 6811.29345703125 212.31544494628906 7329.4736328125 212.33396911621094 6474.75244140625 212.3458709716797 5454.13916015625 212.35630798339844 5498.6962890625 212.91258239746094 13069.7919921875 219.52833557128906 4721.064453125 219.5452117919922 6226.443359375 220.14361572265625 5019.17138671875 220.44113159179688 9452.46875 220.48849487304688 13485.208984375 221.45506286621094 5278.087890625 263.09857177734375 7152.52197265625 303.44281005859375 3751.161376953125 314.9486083984375 10859.37890625 341.3114929199219 12292.0986328125 343.638671875 7106.41796875 353.2871398925781 6555.50927734375 364.8529968261719 4679.27001953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677027 PEPMASS=193.050613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcid_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=IsoFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=736186.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677027 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677027 SCANS=524 51.65010452270508 3360.700927734375 56.11579132080078 5865.4345703125 56.127689361572266 10121.029296875 56.13399887084961 6890.26806640625 56.13737487792969 5013.30078125 56.142154693603516 2846.127685546875 56.14373779296875 2917.90380859375 56.14702224731445 5406.40673828125 56.151248931884766 6914.05859375 56.165809631347656 3339.907958984375 56.17337417602539 3424.089111328125 56.17878341674805 4929.3681640625 56.19081115722656 4023.661865234375 56.19504165649414 3943.921630859375 56.207210540771484 3870.140869140625 66.06741333007812 4062.385498046875 67.25331115722656 2974.876708984375 72.07197570800781 4778.36279296875 72.08895874023438 6965.67626953125 72.1130599975586 5352.9755859375 72.1375503540039 3849.1435546875 85.1141586303711 4927.17333984375 93.03399658203125 3791.395263671875 95.94611358642578 3107.924560546875 95.97416687011719 4594.744140625 96.00045013427734 3497.248291015625 103.25540924072266 2635.796875 103.51431274414062 2937.33251953125 107.05046081542969 4930.0908203125 121.03003692626953 10647.6376953125 133.029541015625 5798.38720703125 134.00369262695312 6907.251953125 134.00767517089844 8102.96826171875 134.0175323486328 7429.1337890625 134.02195739746094 8939.1865234375 134.0379638671875 1725709.625 134.0547637939453 7284.6689453125 134.0592041015625 10981.359375 134.06472778320312 6073.583984375 134.06871032714844 8341.734375 134.07376098632812 8284.99609375 134.07798767089844 7481.3349609375 134.201416015625 3130.471923828125 134.2040557861328 3038.422607421875 137.02508544921875 17113.912109375 142.72293090820312 2743.4853515625 142.98406982421875 5386.724609375 149.02235412597656 3949.4326171875 149.0614013671875 327825.59375 155.57699584960938 3430.30615234375 166.1109161376953 3521.99365234375 167.3465576171875 4096.62841796875 167.6044464111328 3013.11376953125 173.01092529296875 6837.1689453125 177.65289306640625 3934.46240234375 177.65914916992188 5841.7734375 177.668212890625 5049.24072265625 177.673095703125 5932.2666015625 177.6820526123047 4623.12548828125 177.6874542236328 6727.755859375 177.71644592285156 5907.64990234375 177.72425842285156 5525.3447265625 177.73211669921875 5807.6162109375 177.73765563964844 8003.95654296875 177.75204467773438 9258.376953125 177.76084899902344 5911.27099609375 177.7667236328125 6965.12451171875 177.7740936279297 7644.4970703125 177.78152465820312 6443.23876953125 177.7890625 7093.06494140625 177.79530334472656 8663.228515625 177.8031768798828 8409.533203125 177.80958557128906 9725.533203125 177.81784057617188 7762.16943359375 177.82423400878906 9216.8525390625 177.8312225341797 10619.7294921875 177.84523010253906 13355.1328125 177.8533935546875 9723.6728515625 177.86001586914062 11835.546875 177.86888122558594 9445.626953125 177.87413024902344 14488.70703125 177.88192749023438 12361.78125 177.88902282714844 12828.771484375 177.8957977294922 15479.66015625 177.90980529785156 20778.736328125 177.91758728027344 17073.376953125 177.9262237548828 15986.1552734375 177.9314727783203 23343.25390625 177.9392547607422 21290.2109375 177.94677734375 21370.21484375 177.95315551757812 30046.908203125 177.962158203125 23072.087890625 177.96742248535156 34791.8203125 177.97528076171875 32850.3515625 177.9826202392578 34536.32421875 177.98899841308594 46864.51953125 177.99749755859375 35041.01953125 178.00296020507812 37841.4375 178.02772521972656 7797755.0 178.05511474609375 34245.0625 178.06068420410156 47376.3515625 178.0688018798828 33944.01953125 178.07522583007812 36193.9453125 178.08229064941406 37787.484375 178.0906219482422 25293.619140625 178.09645080566406 31968.6484375 178.10491943359375 22318.2578125 178.1110382080078 23614.05859375 178.1182098388672 24467.349609375 178.1267852783203 16237.3837890625 178.13259887695312 21873.9140625 178.13992309570312 17069.919921875 178.14773559570312 13965.8447265625 178.15431213378906 15840.5224609375 178.16163635253906 14372.2490234375 178.16880798339844 13913.16796875 178.1758575439453 13526.6123046875 178.18991088867188 14083.9228515625 178.1977081298828 13727.7412109375 178.20477294921875 9077.5302734375 178.21240234375 9266.5439453125 178.21876525878906 11493.4111328125 178.2264862060547 9228.2294921875 178.23423767089844 7848.80908203125 178.24037170410156 10489.3466796875 178.2480926513672 8262.9794921875 178.25503540039062 8605.0068359375 178.2632293701172 6031.05224609375 178.26953125 7187.29248046875 178.27667236328125 8181.53857421875 178.2835235595703 8695.46875 178.29766845703125 8959.4951171875 178.31201171875 7905.892578125 178.32009887695312 5711.98974609375 178.33389282226562 8324.15234375 178.348876953125 4922.8681640625 178.35626220703125 5084.09716796875 178.3627166748047 6734.3447265625 178.37831115722656 4705.25146484375 178.38430786132812 4957.765625 178.3916015625 5978.47802734375 178.4005126953125 3468.887939453125 178.40609741210938 5426.08642578125 178.47900390625 3564.753173828125 178.48492431640625 4468.6865234375 178.71726989746094 6051.5869140625 186.6349639892578 3406.92578125 190.99786376953125 3781.02978515625 193.05123901367188 78084.78125 194.5984649658203 3223.800537109375 195.71295166015625 3346.318603515625 198.71226501464844 3587.71923828125 199.47518920898438 5831.7392578125 200.3474884033203 5250.23876953125 200.389892578125 4182.013671875 200.47415161132812 3773.53076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677028 PEPMASS=369.082886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677028 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677028 SCANS=358 95.0142822265625 523032.0 97.43995666503906 64503.3828125 97.47066497802734 39709.7265625 97.48888397216797 37543.32421875 97.50114440917969 51688.515625 99.0093994140625 43891.10546875 103.00420379638672 130122.4140625 113.02484893798828 6123420.5 115.00389099121094 65732.3671875 117.01968383789062 66910.6484375 118.6587905883789 43065.6015625 127.72410583496094 35981.2265625 129.01937866210938 148233.859375 133.8233642578125 44264.515625 134.03857421875 99446.765625 136.1833953857422 51848.3046875 136.2033233642578 49461.03515625 157.01451110839844 120197.3046875 169.24200439453125 40014.359375 175.02525329589844 4187779.0 176.80882263183594 47990.5 178.02755737304688 429947.15625 179.03750610351562 63813.66796875 191.698486328125 71009.75 193.05093383789062 2411231.5 198.38575744628906 60712.2734375 199.101806640625 82005.9921875 203.29136657714844 48885.3828125 203.3436279296875 42216.7890625 203.40692138671875 54540.50390625 203.540771484375 42344.6171875 239.46173095703125 62443.42578125 261.1469421386719 73824.8203125 279.0715637207031 49156.35546875 283.30816650390625 42260.33203125 283.8431091308594 110372.3671875 302.628173828125 44271.421875 307.5831604003906 46045.83984375 324.8230285644531 49105.30078125 336.20367431640625 55715.07421875 336.34588623046875 45112.4140625 340.07220458984375 211509.375 340.9971923828125 62618.12109375 341.087646484375 77782.625 351.07330322265625 448734.65625 366.3808288574219 49684.47265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677029 PEPMASS=739.172546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677029 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677029 SCANS=366 197.30099487304688 2980.23779296875 199.1058807373047 4572.509765625 203.27694702148438 3681.830322265625 203.29661560058594 3538.947021484375 203.36293029785156 5297.87890625 203.46192932128906 4919.7607421875 203.54747009277344 3628.350830078125 213.58885192871094 3385.463134765625 221.098876953125 2877.70849609375 232.8300018310547 3062.02685546875 256.7607421875 4065.858154296875 261.171142578125 3195.372314453125 261.2090759277344 4010.54638671875 273.58856201171875 3816.27294921875 278.3991394042969 4106.65185546875 281.8150329589844 3088.514892578125 283.8450622558594 6813.81005859375 339.9143981933594 4543.26611328125 340.0169372558594 10314.4384765625 340.05963134765625 7163.47705078125 340.11260986328125 5418.3125 341.1141662597656 5658.01025390625 348.535400390625 3866.18017578125 353.0751953125 11342.228515625 453.8009338378906 3387.645263671875 458.2940979003906 3896.058837890625 464.29376220703125 4892.1640625 474.4019775390625 4309.83203125 480.57330322265625 16937.8515625 495.55657958984375 3408.009033203125 524.3112182617188 3350.609375 540.0491943359375 3482.110595703125 558.7310791015625 3673.879638671875 644.693359375 3409.1025390625 668.5820922851562 13693.7841796875 669.9725341796875 3604.970458984375 683.1439819335938 4977.1953125 692.0283813476562 14497.8310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677030 PEPMASS=761.153687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677030 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677030 SCANS=380 198.38148498535156 3418.053466796875 199.10357666015625 5742.6025390625 203.2695770263672 4668.33740234375 203.33372497558594 4106.16650390625 203.34747314453125 3941.763916015625 203.44061279296875 3697.7138671875 203.6114044189453 3473.848876953125 206.3509521484375 5522.97705078125 239.45883178710938 5002.10693359375 250.32928466796875 3728.716796875 256.531005859375 3232.784912109375 259.20611572265625 4198.498046875 261.1577453613281 3674.350830078125 280.4117736816406 3708.93359375 280.6980895996094 3790.542236328125 283.8440856933594 9192.8583984375 291.67529296875 3470.51708984375 336.1214599609375 4295.646484375 336.183349609375 3518.49853515625 339.0049133300781 3310.43017578125 340.0553894042969 18025.509765625 341.1067199707031 6185.26123046875 391.0513000488281 4720.71728515625 464.28887939453125 4731.63916015625 474.41583251953125 4962.27685546875 486.67803955078125 3504.47021484375 542.4302368164062 4008.05126953125 571.9278564453125 13605.322265625 602.4203491210938 4484.3798828125 664.1329345703125 3963.04345703125 668.5721435546875 18159.580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677031 PEPMASS=369.083008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677031 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677031 SCANS=398 94.58987426757812 6217.08642578125 94.78693389892578 10520.5732421875 95.01429748535156 47348.6953125 95.0387954711914 5994.43212890625 96.39379119873047 7033.02197265625 99.00955963134766 8869.2216796875 103.00406646728516 33762.50390625 107.223388671875 6245.42041015625 109.70362854003906 6177.8173828125 109.80631256103516 7050.05224609375 109.89563751220703 11042.357421875 110.77808380126953 7363.55078125 112.15589904785156 8584.8681640625 112.33203125 8099.4306640625 112.50883483886719 12940.064453125 112.66735076904297 20255.34765625 112.68436431884766 25556.150390625 112.84825897216797 7412.33642578125 112.85939025878906 14389.283203125 112.98664855957031 15237.154296875 113.00489807128906 21253.8046875 113.02490234375 2542979.5 113.0411148071289 19573.427734375 113.04813385009766 21514.82421875 113.18804168701172 7168.44091796875 113.36844635009766 23375.064453125 113.3767318725586 23545.2734375 113.37895202636719 23213.59765625 113.39371490478516 9579.474609375 113.54505157470703 8018.783203125 113.55351257324219 9228.4423828125 115.00463104248047 16807.677734375 115.57320404052734 5980.12841796875 115.9405746459961 7828.1591796875 116.2815170288086 9053.8251953125 116.29955291748047 10090.994140625 117.01983642578125 36229.1953125 117.54487609863281 6548.73193359375 129.01974487304688 67885.3125 132.38650512695312 9981.7353515625 132.53819274902344 7552.21533203125 134.03797912597656 62910.05859375 142.98583984375 9273.076171875 151.77687072753906 7207.45849609375 156.3388214111328 7368.30224609375 157.01475524902344 64404.34375 169.81529235839844 6831.986328125 173.0138702392578 9890.3837890625 174.033935546875 6399.03564453125 174.33563232421875 7884.68310546875 174.36708068847656 14080.244140625 175.0253448486328 1645640.5 175.0570526123047 16189.935546875 175.64027404785156 8065.52734375 175.68922424316406 10265.2529296875 175.70733642578125 14796.0224609375 176.03892517089844 6895.07763671875 178.0276336669922 253440.734375 179.0354461669922 26158.978515625 192.2550811767578 7693.77685546875 192.29344177246094 8875.435546875 192.3104248046875 7731.79296875 193.05113220214844 1189943.125 193.80929565429688 12631.63671875 193.84698486328125 10484.8212890625 197.81324768066406 10989.408203125 197.91697692871094 11465.099609375 197.99424743652344 8484.595703125 199.6214599609375 10376.599609375 206.7170867919922 8759.7470703125 240.00018310546875 7817.10546875 261.623046875 11322.3291015625 263.867919921875 7230.87255859375 275.05780029296875 26347.263671875 283.8449401855469 18465.314453125 327.1044006347656 9690.0390625 340.6109313964844 31577.634765625 341.7153625488281 16856.607421875 348.5325927734375 8485.3056640625 351.0729675292969 181417.421875 353.08740234375 21592.501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677032 PEPMASS=739.172302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677032 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677032 SCANS=404 191.68524169921875 4598.6376953125 191.91351318359375 3395.92822265625 197.8109588623047 4518.14794921875 197.82235717773438 4980.48046875 197.87586975097656 5603.09228515625 197.90794372558594 4299.99658203125 197.97628784179688 5711.92822265625 198.027587890625 2918.278564453125 198.06472778320312 3321.513916015625 198.1409454345703 3421.8798828125 198.26806640625 2718.78662109375 198.8250732421875 3597.128662109375 199.62039184570312 5746.09765625 206.72576904296875 5800.53662109375 224.35406494140625 3327.56103515625 231.45639038085938 3087.767333984375 239.4419708251953 6398.9130859375 253.22280883789062 3599.412109375 261.6408996582031 4380.2822265625 283.8453674316406 13670.9248046875 307.5489501953125 6807.8310546875 340.6153564453125 17670.802734375 341.7339782714844 8396.30078125 347.3695068359375 3389.803955078125 353.0508728027344 7164.5 383.7778625488281 3696.93115234375 465.1370544433594 13232.8486328125 474.43621826171875 5622.6533203125 480.5419006347656 8313.970703125 571.89501953125 8903.77734375 582.9247436523438 3807.94091796875 584.7183227539062 3804.76904296875 592.3550415039062 3463.43310546875 611.6618041992188 3245.188232421875 641.3032836914062 3337.4970703125 669.7969970703125 18825.798828125 691.3768310546875 3561.383056640625 691.7446899414062 3120.6982421875 691.9937744140625 5857.24267578125 702.8992919921875 3032.565673828125 721.1060791015625 3371.945556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677033 PEPMASS=761.154236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/IsoFerulicAcidGlucuronide_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Isoferulic acid 3-O-glucuronide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=SHJZLGVIOYFHCB-MBAOVNHDSA-N PUBMED=49844484.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677033 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677033 SCANS=408 197.78839111328125 4057.745849609375 197.8644256591797 6329.68798828125 197.92323303222656 4187.75830078125 197.96182250976562 4576.33935546875 198.04464721679688 6824.736328125 198.82566833496094 4737.00830078125 199.62237548828125 5180.8095703125 199.78024291992188 4046.4296875 248.47157287597656 4437.2958984375 261.62042236328125 4434.77001953125 263.1000061035156 3181.5048828125 264.6183776855469 3454.755859375 281.61468505859375 4227.1494140625 283.84320068359375 11837.5693359375 327.0691833496094 5104.1728515625 340.6131591796875 16383.9189453125 341.7078552246094 8386.912109375 353.08880615234375 10442.033203125 383.81622314453125 4106.3037109375 396.86712646484375 3220.09619140625 439.2595520019531 3234.490966796875 465.10137939453125 12440.544921875 474.3917236328125 5043.9638671875 480.5955505371094 15938.3818359375 493.91351318359375 4038.848388671875 669.7455444335938 18837.744140625 692.0509643554688 11898.8056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677034 PEPMASS=207.07576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677034 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677034 SCANS=302 50.51028823852539 3001.93310546875 52.64252853393555 3343.65576171875 53.734500885009766 3006.606689453125 57.206642150878906 2923.008056640625 58.980228424072266 6039.39501953125 58.99269104003906 4326.93701171875 58.99848937988281 3700.5927734375 59.004356384277344 4407.5458984375 59.07292175292969 3095.9443359375 60.10174560546875 3145.608642578125 62.59239959716797 3092.36181640625 65.1973876953125 3373.061279296875 73.6872787475586 6359.20654296875 73.70699310302734 3900.563232421875 73.71521759033203 3748.755859375 75.75436401367188 4142.38720703125 75.77312469482422 4254.158203125 75.81170654296875 3513.69482421875 75.83753967285156 3028.03662109375 89.50991821289062 3464.432373046875 92.1797866821289 2978.321533203125 92.80780029296875 2958.774658203125 95.08934783935547 3407.661865234375 100.93488311767578 4691.328125 104.28380584716797 3184.7763671875 111.56375122070312 3036.548828125 117.1222152709961 3075.1240234375 125.4397964477539 3791.010009765625 140.95924377441406 2852.93212890625 142.7352752685547 4008.453857421875 142.86973571777344 3951.798828125 144.06390380859375 2961.4248046875 146.0590362548828 8139.8095703125 146.36436462402344 3777.733642578125 147.7806854248047 3727.8564453125 155.30706787109375 2772.815185546875 160.48667907714844 3575.551513671875 165.7937774658203 6717.44287109375 165.82521057128906 5819.8662109375 165.86209106445312 6766.10009765625 165.89682006835938 3676.389892578125 165.91844177246094 2910.509521484375 187.47804260253906 3288.95068359375 190.04953002929688 251060.4375 198.49337768554688 4882.67724609375 210.4363250732422 3510.5087890625 210.51727294921875 5291.787109375 210.53904724121094 3595.374755859375 210.62173461914062 4570.6728515625 210.6726531982422 3972.828369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677035 PEPMASS=437.141296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677035 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677035 SCANS=323 116.98370361328125 3243.418701171875 117.71589660644531 3288.671142578125 138.71536254882812 3320.09716796875 140.88706970214844 3724.35595703125 142.8609619140625 3940.125 143.56146240234375 3007.85498046875 144.75833129882812 2889.779541015625 165.79257202148438 8085.20751953125 165.8045654296875 4475.6484375 165.81820678710938 5128.41015625 165.84521484375 6744.75244140625 165.8595733642578 2864.69873046875 198.49420166015625 4314.412109375 210.53309631347656 5548.02685546875 211.0247344970703 2884.72021484375 225.18582153320312 3216.520751953125 239.26002502441406 4700.17626953125 261.8004455566406 4089.189208984375 339.705322265625 7496.77685546875 339.7352600097656 9423.0068359375 341.9367980957031 7338.98876953125 348.00103759765625 4321.41259765625 348.2271728515625 3202.17333984375 392.6520080566406 3135.61572265625 420.1128845214844 10254.30859375 423.5304260253906 3442.735595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677036 PEPMASS=207.075592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677036 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677036 SCANS=306 51.00770568847656 2572.22998046875 53.19725799560547 3096.219970703125 55.52652359008789 2610.431396484375 58.99161911010742 2774.576171875 59.00853729248047 4149.6953125 59.02667999267578 2780.567626953125 59.02924346923828 4722.86962890625 59.03107452392578 2703.300537109375 60.56751251220703 2753.040283203125 66.83882904052734 2912.5927734375 68.18339538574219 3135.947021484375 70.33992767333984 3299.3525390625 71.0689926147461 2540.2412109375 73.76636505126953 4777.61669921875 73.77449798583984 5367.07763671875 73.78024291992188 5435.6328125 73.78434753417969 4689.94189453125 73.79680633544922 4962.951171875 73.90699005126953 2721.49658203125 75.83404541015625 3415.847900390625 78.35194396972656 3374.313720703125 87.27217864990234 2899.2802734375 91.1347427368164 2985.3212890625 99.30239868164062 3222.117919921875 99.86016845703125 3231.23681640625 99.95858001708984 4240.51708984375 100.900634765625 4250.607421875 101.00685119628906 3494.68603515625 102.8072509765625 3157.549072265625 121.03190612792969 2717.119140625 132.70108032226562 3207.66259765625 134.6962432861328 2893.839599609375 141.0869903564453 3659.2255859375 142.8630828857422 3661.47412109375 144.53314208984375 2737.28564453125 146.06036376953125 8603.515625 165.9558563232422 4944.8828125 166.0010528564453 7809.67333984375 166.0335235595703 6149.330078125 166.05694580078125 3481.01904296875 190.04966735839844 268123.0 191.54220581054688 5121.65771484375 191.55789184570312 2885.26025390625 198.4674072265625 5430.4990234375 202.7083282470703 3331.83837890625 206.8043975830078 4111.18359375 207.71353149414062 3210.432373046875 210.6029052734375 4957.126953125 218.35549926757812 3553.5908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677037 PEPMASS=437.14093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677037 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677037 SCANS=324 113.09285736083984 3184.36328125 120.16905975341797 2994.085693359375 141.18080139160156 2838.66650390625 147.26412963867188 3668.32373046875 150.93077087402344 3630.3671875 165.9835968017578 8018.197265625 166.01214599609375 9459.1923828125 166.0307159423828 5016.75048828125 171.83717346191406 3312.73779296875 177.36953735351562 3375.667236328125 190.0450897216797 3861.00634765625 191.11880493164062 3601.689208984375 191.54437255859375 4227.39013671875 198.4669189453125 4572.30517578125 200.45730590820312 2907.493896484375 210.46759033203125 3537.103515625 210.48243713378906 2836.015380859375 210.52294921875 3695.83056640625 210.5762939453125 6109.46533203125 210.78868103027344 3978.59423828125 256.8227233886719 3946.509765625 258.325439453125 2870.224609375 294.2727355957031 3239.77685546875 307.3243713378906 4626.609375 335.8663635253906 3071.37109375 336.4242858886719 3008.490478515625 339.7028503417969 15508.8134765625 341.81854248046875 3331.447021484375 341.86029052734375 6040.1171875 346.19390869140625 3151.46337890625 348.82147216796875 3476.21923828125 352.7914733886719 4116.5634765625 363.8729248046875 3290.085205078125 420.114990234375 17168.150390625 443.4900207519531 4344.79248046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677038 PEPMASS=207.075821 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677038 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677038 SCANS=318 50.7149658203125 3066.4189453125 52.551666259765625 3512.267822265625 59.61854934692383 4555.87451171875 59.62026596069336 5249.53125 59.63019943237305 4008.034423828125 59.63995361328125 4918.37646484375 59.660118103027344 3159.5810546875 72.00904083251953 105087.46875 73.67633056640625 4592.97607421875 73.68463134765625 4128.36474609375 73.68917083740234 5700.8994140625 73.69368743896484 7006.3955078125 73.70275115966797 6729.6953125 73.70945739746094 6093.53125 73.95821380615234 3683.14697265625 76.55067443847656 4385.7294921875 76.5752944946289 6257.271484375 76.62779998779297 3628.2685546875 83.13778686523438 3473.100830078125 90.3908462524414 4000.973876953125 92.04924011230469 17933.9375 92.50013732910156 3236.63330078125 101.94303894042969 4596.29443359375 111.75920104980469 3879.673095703125 120.0518798828125 3559.585693359375 120.87017059326172 3589.939697265625 121.34284210205078 4500.59228515625 126.65348815917969 4325.98291015625 128.04995727539062 41368.72265625 131.03599548339844 13030.7802734375 131.74484252929688 3447.094970703125 135.2831268310547 3670.52197265625 135.88333129882812 3708.86279296875 139.03857421875 4071.268310546875 139.3035125732422 3277.09375 142.3780975341797 3712.11962890625 142.44949340820312 4567.51318359375 142.87184143066406 4625.1298828125 144.04428100585938 140279.75 146.06036376953125 610909.4375 146.07273864746094 3972.449462890625 165.77366638183594 3404.899658203125 165.7962188720703 9257.83203125 165.8109588623047 6290.52490234375 165.83926391601562 9458.984375 165.86109924316406 3731.482421875 167.48391723632812 4091.0029296875 172.03948974609375 190663.0625 179.01907348632812 3745.7939453125 183.87269592285156 15245.4072265625 188.72378540039062 3667.2041015625 188.7280731201172 3510.89208984375 189.2945556640625 11342.66796875 189.69046020507812 11698.0234375 189.69747924804688 11953.4619140625 189.70628356933594 11523.154296875 189.71311950683594 15646.1962890625 189.73764038085938 12138.2646484375 189.7447967529297 13961.298828125 189.7613067626953 13288.6337890625 189.76866149902344 17234.478515625 189.77703857421875 13619.0361328125 189.7844696044922 18578.240234375 189.8009490966797 14897.41796875 189.80813598632812 19422.072265625 189.8243865966797 16052.931640625 189.83206176757812 19399.12890625 189.84024047851562 25797.06640625 189.8475799560547 16027.9912109375 189.85581970214844 24209.064453125 189.86363220214844 25185.78125 189.87979125976562 23654.447265625 189.88729858398438 30370.38671875 189.8955535888672 24279.322265625 189.9032440185547 30589.83984375 189.91107177734375 31352.875 189.91917419433594 34914.37890625 189.9270477294922 32474.119140625 189.93490600585938 39193.71875 189.94288635253906 36793.96875 189.9507598876953 47917.15625 189.95858764648438 43966.3203125 189.9667510986328 50169.4453125 189.97433471679688 57757.64453125 189.98260498046875 53727.7109375 189.9904327392578 74541.9296875 189.9981231689453 67797.4296875 190.00625610351562 77233.0078125 190.01414489746094 95230.2890625 190.0220184326172 70821.9140625 190.03028869628906 64190.49609375 190.04959106445312 13545402.0 190.07725524902344 71693.890625 190.08546447753906 69894.8671875 190.09323120117188 82797.3515625 190.10104370117188 80584.640625 190.10926818847656 60026.03125 190.11712646484375 65684.7265625 190.1247100830078 55172.24609375 190.13308715820312 50464.38671875 190.14068603515625 51588.69140625 190.1489715576172 36990.3046875 190.156494140625 45290.58984375 190.1647186279297 33109.6484375 190.17239379882812 37515.9375 190.18072509765625 34341.234375 190.18812561035156 29744.501953125 190.20440673828125 28110.630859375 190.212158203125 23008.056640625 190.21998596191406 29128.2265625 190.2281494140625 25049.837890625 190.2358856201172 19588.255859375 190.24404907226562 21884.56640625 190.25181579589844 26549.337890625 190.2599639892578 14879.90625 190.26739501953125 21647.708984375 190.27578735351562 20463.439453125 190.28338623046875 17457.0234375 190.3075408935547 16462.548828125 190.3152618408203 14369.8046875 190.3233642578125 18726.158203125 190.3309326171875 12507.4296875 190.64962768554688 8945.1435546875 190.65638732910156 5539.83544921875 190.6652374267578 12353.3046875 190.67263793945312 7622.15380859375 190.67922973632812 4008.934814453125 190.70523071289062 4662.4111328125 190.71267700195312 6658.88134765625 190.7207794189453 9282.9345703125 190.7281036376953 6979.19580078125 191.55111694335938 5345.58056640625 191.5578155517578 4910.3388671875 196.54266357421875 16134.2978515625 198.41241455078125 5502.49462890625 206.7713623046875 4071.791748046875 207.07611083984375 799673.75 208.0803985595703 24646.685546875 213.55966186523438 3594.952880859375 217.12220764160156 3647.810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677039 PEPMASS=437.140869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677039 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677039 SCANS=336 111.7150650024414 3950.8818359375 112.21332550048828 3349.135498046875 118.18492889404297 3159.91357421875 118.62725067138672 3879.801025390625 129.01820373535156 3421.940673828125 136.3651580810547 3679.2724609375 144.03208923339844 4083.663330078125 144.97186279296875 3266.56982421875 165.8000030517578 11999.4013671875 190.04531860351562 13776.1455078125 197.7874755859375 4826.58984375 198.411865234375 5384.50830078125 203.82821655273438 3265.353515625 212.66529846191406 3341.481689453125 212.73081970214844 3671.98486328125 244.45843505859375 3465.6494140625 261.6845703125 4221.5927734375 284.5921630859375 3241.63232421875 300.0283203125 3770.787841796875 337.4283447265625 3272.337890625 339.5672302246094 12958.2001953125 341.7892150878906 5420.6845703125 395.6850280761719 3770.251708984375 403.0879211425781 67661.921875 420.1141662597656 719670.25 446.01904296875 3498.176025390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677040 PEPMASS=207.07579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677040 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677040 SCANS=318 51.761661529541016 2696.0263671875 52.073638916015625 2684.45361328125 52.89200973510742 2912.358154296875 57.955562591552734 2896.951904296875 59.6170539855957 4237.462890625 59.61943435668945 2933.671630859375 59.62326431274414 3871.67626953125 59.63664245605469 4538.45849609375 59.666259765625 3101.013916015625 72.0090560913086 101691.109375 72.32014465332031 3833.489501953125 73.74864959716797 3493.221923828125 73.75455474853516 6600.5556640625 73.7610855102539 8717.10546875 73.76737213134766 4742.22119140625 73.77020263671875 4384.7314453125 74.29964447021484 3308.76953125 76.57038879394531 3895.4775390625 76.60993957519531 4742.029296875 79.27379608154297 2572.87841796875 79.27521514892578 2564.3837890625 80.52557373046875 2763.513427734375 87.5093002319336 2965.609130859375 88.67396545410156 2715.224853515625 92.04950714111328 16659.505859375 92.61624908447266 3196.13720703125 92.63480377197266 3613.46337890625 93.23873138427734 2746.9462890625 101.94132995605469 3335.982666015625 101.97173309326172 4897.056640625 109.34213256835938 3136.306884765625 110.724609375 3678.652099609375 118.06499481201172 4130.19384765625 128.0497589111328 45932.05859375 129.9084930419922 3298.834716796875 131.03663635253906 14079.4111328125 142.41835021972656 4428.19970703125 144.044189453125 127294.421875 146.0604248046875 556779.9375 165.94082641601562 8096.41357421875 165.96141052246094 11514.703125 168.33175659179688 2921.596435546875 172.03952026367188 184952.609375 173.49526977539062 3192.117919921875 173.6844940185547 3131.216064453125 173.6938934326172 3277.818115234375 173.91307067871094 3104.550048828125 175.74172973632812 4390.6103515625 189.390625 4904.99951171875 189.3973846435547 5714.8681640625 189.50091552734375 7191.43359375 189.5081024169922 8422.0458984375 189.5166778564453 5853.55908203125 189.5238800048828 7373.982421875 189.57156372070312 10951.1396484375 189.5789031982422 6035.263671875 189.59542846679688 4770.67041015625 189.602783203125 11337.658203125 189.63504028320312 8870.484375 189.64215087890625 10988.5927734375 189.66644287109375 11137.685546875 189.67369079589844 10397.134765625 189.7532958984375 15016.005859375 189.76116943359375 13483.3134765625 189.76866149902344 12903.171875 189.77659606933594 14108.09375 189.784912109375 16829.68359375 189.79234313964844 13611.7373046875 189.80868530273438 15081.4755859375 189.81605529785156 18597.2265625 189.832275390625 17559.001953125 189.83987426757812 21098.095703125 189.84811401367188 19465.3984375 189.85589599609375 17912.791015625 189.86363220214844 26720.423828125 189.8874969482422 22132.708984375 189.89532470703125 29240.138671875 189.9033966064453 27142.390625 189.91102600097656 30420.2734375 189.91929626464844 29537.89453125 189.92698669433594 36005.234375 189.93519592285156 27126.43359375 189.942626953125 40020.5859375 189.95086669921875 43265.40625 189.95855712890625 43697.37890625 189.9667205810547 51696.359375 189.97454833984375 44131.97265625 189.9824981689453 60668.5625 189.99020385742188 67367.515625 189.99847412109375 63081.2109375 190.00604248046875 79623.3828125 190.01405334472656 76179.328125 190.02264404296875 67705.296875 190.04965209960938 12739788.0 190.06858825683594 68217.6796875 190.07778930664062 65921.3984375 190.08514404296875 83108.484375 190.0931854248047 72568.3671875 190.1014404296875 73468.6328125 190.10877990722656 63047.37109375 190.11715698242188 55206.7109375 190.1249542236328 55629.70703125 190.13290405273438 46195.76171875 190.14080810546875 44825.609375 190.14877319335938 38978.59375 190.15667724609375 35879.515625 190.16464233398438 40815.74609375 190.1724090576172 30820.39453125 190.1805877685547 31963.724609375 190.18820190429688 29882.96484375 190.20437622070312 24938.22265625 190.21209716796875 28824.0625 190.2201385498047 22509.48046875 190.22802734375 23705.927734375 190.23606872558594 18192.240234375 190.24375915527344 23289.931640625 190.25193786621094 20418.0 190.25961303710938 18522.28125 190.26788330078125 17451.650390625 190.2755889892578 20520.638671875 190.2996063232422 14758.6240234375 190.30718994140625 16978.359375 190.3155517578125 15432.2353515625 190.322998046875 14941.3857421875 190.33926391601562 16253.7236328125 190.34681701660156 12253.548828125 190.43475341796875 9831.07421875 190.44210815429688 10613.17578125 190.6886444091797 6714.24462890625 190.69696044921875 6689.7578125 190.7047882080078 8950.6376953125 190.71231079101562 6092.20458984375 190.81504821777344 8637.7880859375 191.05020141601562 15238.482421875 198.3985137939453 6192.22705078125 207.03823852539062 3855.463623046875 207.0447235107422 4322.6064453125 207.07620239257812 949810.75 207.1104736328125 3720.375 207.11749267578125 4419.06982421875 207.128173828125 3805.831787109375 207.13494873046875 4013.521728515625 208.080078125 58559.05859375 211.05160522460938 3206.0068359375 212.71766662597656 4065.149169921875 212.74435424804688 3270.202880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677041 PEPMASS=437.141327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Kynurenina_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677041 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677041 SCANS=344 120.14280700683594 3178.061279296875 138.74542236328125 3188.274169921875 142.3788299560547 3396.21875 142.38973999023438 2996.941650390625 144.03506469726562 3321.013916015625 157.21522521972656 3422.3701171875 165.9384307861328 9737.796875 165.95689392089844 5938.18994140625 176.637939453125 3594.944580078125 190.04673767089844 5243.59326171875 197.7698516845703 3598.97705078125 198.39747619628906 4055.91748046875 206.781982421875 3375.7470703125 210.63050842285156 3151.246826171875 212.6276397705078 3924.92333984375 212.74778747558594 3893.341064453125 220.3079071044922 3339.6845703125 225.3390655517578 3258.1240234375 239.30618286132812 3607.638916015625 257.1490478515625 3614.18505859375 264.3870544433594 3052.28271484375 279.58624267578125 3486.214599609375 290.5852966308594 3074.554443359375 317.64215087890625 4105.6259765625 331.6790466308594 3763.565673828125 339.5435485839844 13493.4921875 341.8193359375 5916.7373046875 351.5445251464844 4287.51171875 352.8778076171875 4814.19140625 403.0879211425781 38259.67578125 409.2502746582031 4499.7138671875 411.4599609375 4315.5458984375 420.1142578125 573165.0625 END IONS BEGIN IONS TITLE=CCMSLIB00006677042 PEPMASS=203.082047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677042 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677042 SCANS=442 55.58558654785156 3920.1533203125 56.614898681640625 4741.56103515625 56.62569046020508 4744.3349609375 60.13764953613281 4127.89501953125 61.4999885559082 3102.82568359375 63.86674118041992 3903.899658203125 65.04978942871094 3526.9580078125 67.78800964355469 3815.066650390625 68.27024841308594 3617.302978515625 70.45665740966797 3171.721923828125 72.009033203125 5318.73291015625 73.71121215820312 5387.5498046875 73.7171630859375 5020.39453125 73.722412109375 6977.83544921875 74.02501678466797 19759.478515625 74.42533874511719 3490.94970703125 89.74369049072266 3930.676513671875 90.42439270019531 3522.849609375 93.57169342041016 3598.12060546875 99.7223129272461 3577.116455078125 111.915283203125 3229.618896484375 116.03799438476562 10710.591796875 116.05076599121094 556498.4375 116.06816864013672 6946.041015625 116.0749282836914 8614.6708984375 123.15418243408203 3623.847900390625 126.13461303710938 3551.79541015625 128.0502166748047 5300.91845703125 130.06629943847656 13655.43359375 132.99053955078125 3222.51123046875 142.04925537109375 3474.724609375 142.0662384033203 183801.171875 142.07984924316406 3734.36962890625 154.3675079345703 8433.4140625 154.78900146484375 4081.22216796875 158.12469482421875 3526.274169921875 158.1345977783203 3534.8544921875 158.1594696044922 5201.5087890625 158.39857482910156 4255.13232421875 158.48948669433594 4329.23193359375 158.5504150390625 5367.55419921875 158.85922241210938 4276.98583984375 158.8651123046875 3696.729248046875 158.98243713378906 4631.55419921875 158.99229431152344 7064.1142578125 159.01699829101562 7726.8115234375 159.0410919189453 6299.80517578125 159.05935668945312 13497.27734375 159.07174682617188 29458.369140625 159.09271240234375 1235628.125 159.1097412109375 35667.66796875 159.11854553222656 20607.361328125 159.1316680908203 17977.60546875 159.24917602539062 4675.12744140625 159.2591094970703 8126.58837890625 159.3615264892578 4518.0732421875 159.7417755126953 3870.5712890625 160.064208984375 3657.33837890625 164.06468200683594 6352.59521484375 164.08291625976562 4855.34130859375 164.1737060546875 3630.00830078125 165.8461151123047 7159.7763671875 165.86114501953125 12223.6513671875 172.04063415527344 6674.01171875 173.0481719970703 26273.9765625 176.2783203125 3565.478271484375 185.0718231201172 5603.87255859375 186.05577087402344 107497.2265625 188.25881958007812 3637.656982421875 205.03860473632812 7847.54248046875 214.04611206054688 3933.891845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677043 PEPMASS=407.171722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677043 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677043 SCANS=450 110.05560302734375 3075.384765625 119.25499725341797 3709.72998046875 133.9500732421875 4398.525390625 140.3874053955078 3756.305908203125 144.45822143554688 3963.853271484375 153.10366821289062 3239.646484375 159.08641052246094 4501.51123046875 165.8405303955078 4714.83154296875 165.8688507080078 8339.9013671875 165.9013214111328 4564.7958984375 185.5572052001953 3749.5869140625 185.6996612548828 3912.490478515625 239.3125 5042.4912109375 254.6463623046875 3635.89111328125 263.28961181640625 5670.6162109375 330.99365234375 3612.534912109375 339.8872985839844 5994.2802734375 343.8909606933594 6551.373046875 380.0821533203125 3347.878662109375 380.3600158691406 3763.460693359375 397.4822998046875 3547.738037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677044 PEPMASS=429.153442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677044 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677044 SCANS=448 116.52184295654297 4372.17724609375 117.04255676269531 4543.79736328125 130.0659942626953 18325.369140625 131.5772705078125 4771.13330078125 159.0926971435547 10364.8720703125 165.81028747558594 9405.375 180.01402282714844 3546.057861328125 198.2044677734375 4607.94970703125 198.86734008789062 5031.986328125 199.0344696044922 3445.9833984375 202.22853088378906 4598.6220703125 203.08241271972656 221870.21875 203.1073760986328 5125.84716796875 214.335205078125 3472.3828125 220.04859924316406 4420.5966796875 225.0105438232422 6882.39111328125 225.02796936035156 14034.4775390625 225.064453125 711440.5 225.092529296875 18538.986328125 225.1055450439453 12204.28125 225.12913513183594 8413.2265625 225.23135375976562 3397.834716796875 274.8735046386719 4594.20166015625 304.2355041503906 3448.653076171875 307.3879699707031 4036.56103515625 312.97369384765625 4129.09423828125 329.9907531738281 3320.356689453125 339.8694763183594 6047.51318359375 343.8979797363281 5194.27685546875 377.63983154296875 3666.829345703125 378.8528137207031 3731.625732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677045 PEPMASS=203.082367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677045 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677045 SCANS=462 51.670188903808594 2948.802001953125 54.50437927246094 3528.169189453125 56.99955749511719 3716.644287109375 58.584014892578125 3430.581298828125 60.11488342285156 3638.0537109375 64.19699096679688 4406.36376953125 64.63756561279297 3436.10888671875 66.75428009033203 2851.836181640625 72.0094223022461 16860.634765625 73.69514465332031 4452.06103515625 73.6976318359375 3107.250244140625 73.70419311523438 6055.8427734375 73.71210479736328 8167.423828125 73.71894073486328 4073.630615234375 73.72738647460938 4047.90380859375 73.74956512451172 3548.4541015625 74.02509307861328 40800.65625 75.01940155029297 3328.88525390625 75.07220458984375 3151.2275390625 81.4306640625 3210.233642578125 93.33267974853516 3171.116943359375 95.09172058105469 3900.140625 111.44083404541016 4291.05419921875 112.7815170288086 3666.08740234375 112.7962646484375 3730.013916015625 113.08686828613281 3310.712158203125 113.09915924072266 3319.5693359375 113.1100845336914 3453.922119140625 115.46159362792969 3210.44140625 115.69174194335938 4378.837890625 115.87181854248047 4009.9580078125 115.93541717529297 3282.486328125 116.01122283935547 8735.0556640625 116.01512145996094 4379.35009765625 116.01840209960938 5535.32470703125 116.0304183959961 10702.4375 116.03834533691406 28355.580078125 116.04248809814453 34302.1015625 116.05091094970703 1109161.375 116.06175994873047 25523.83984375 116.06742858886719 17890.53515625 116.07514190673828 11484.0625 116.08733367919922 6738.82861328125 116.09403991699219 7145.6826171875 116.10198211669922 6512.4912109375 116.13982391357422 5607.9111328125 116.14704132080078 6701.97802734375 116.21194458007812 4365.4375 119.13948059082031 3041.913330078125 119.42620849609375 3186.84814453125 119.4618148803711 3252.811767578125 120.12740325927734 3330.157958984375 128.05088806152344 11348.578125 129.05821228027344 7578.18701171875 129.52163696289062 4043.3212890625 130.0666046142578 27389.978515625 132.08213806152344 17408.96875 132.47332763671875 3557.946044921875 141.534912109375 3813.129638671875 142.049072265625 9727.892578125 142.06651306152344 410459.59375 142.0802001953125 9018.1396484375 142.08871459960938 6704.45849609375 149.39137268066406 3711.37890625 149.4010009765625 3695.375244140625 152.551025390625 3369.03271484375 152.82904052734375 3805.61328125 153.42483520507812 4932.39697265625 153.87667846679688 5860.9091796875 153.89541625976562 8537.5146484375 154.05120849609375 3410.7587890625 154.06639099121094 4793.458984375 154.28524780273438 3957.97509765625 154.3193817138672 5570.36474609375 154.33261108398438 4973.84765625 154.35214233398438 6116.53466796875 154.36912536621094 8282.521484375 154.3824462890625 7823.83740234375 154.52264404296875 3639.352783203125 157.0777587890625 10794.875 157.948486328125 5593.77001953125 157.99974060058594 4241.994140625 158.11129760742188 5594.88916015625 158.15679931640625 6050.5576171875 158.17025756835938 3828.70263671875 158.4134063720703 4122.31787109375 158.42279052734375 3166.098876953125 158.63671875 5251.67529296875 158.6473846435547 8563.38671875 158.6595458984375 4611.49365234375 158.69036865234375 4960.03515625 158.72669982910156 3805.065673828125 158.7384796142578 5504.45166015625 158.79539489746094 5441.88330078125 158.80410766601562 6169.4931640625 158.81703186035156 6473.681640625 158.841064453125 6553.666015625 158.85275268554688 6210.04150390625 158.86607360839844 5400.6142578125 158.88397216796875 10214.05078125 158.89569091796875 9269.8466796875 158.90777587890625 8547.9443359375 158.92007446289062 12554.0546875 158.9317169189453 8436.0224609375 158.9757537841797 6563.583984375 158.98590087890625 8308.1044921875 158.998779296875 6994.0576171875 159.00399780273438 6249.93798828125 159.01136779785156 7686.2431640625 159.01541137695312 7311.38037109375 159.029052734375 19501.58203125 159.0409698486328 17419.068359375 159.0526123046875 10626.0625 159.0599365234375 24176.341796875 159.07205200195312 67126.5234375 159.09292602539062 2496689.25 159.11038208007812 68236.796875 159.1188201904297 43863.3671875 159.131591796875 30098.77734375 159.14002990722656 12109.1796875 159.15109252929688 19546.990234375 159.16192626953125 18296.861328125 159.1747589111328 15644.3798828125 159.18743896484375 5578.0615234375 159.19271850585938 10546.8232421875 159.22972106933594 8398.5703125 159.23460388183594 7886.0869140625 159.24822998046875 7993.57177734375 159.2588348388672 8910.486328125 159.28489685058594 8663.654296875 159.29583740234375 7582.29833984375 159.3391876220703 8309.7744140625 159.3515625 8492.337890625 159.36122131347656 6769.23046875 159.37513732910156 5049.52880859375 159.38119506835938 5142.7265625 159.43017578125 5401.796875 159.44126892089844 3799.26953125 159.75836181640625 4390.1708984375 160.04005432128906 6436.6767578125 160.06468200683594 6810.42431640625 161.7609405517578 4086.3046875 162.6646728515625 3836.045166015625 163.66763305664062 4336.9677734375 163.6800994873047 4473.45263671875 163.71173095703125 5426.52392578125 163.86380004882812 3704.39404296875 163.98272705078125 4157.55419921875 164.0098876953125 4983.271484375 164.03091430664062 7756.43017578125 164.04945373535156 6412.38671875 164.06982421875 11312.4521484375 164.13404846191406 4258.314453125 164.2073516845703 4298.76513671875 164.3246612548828 5187.84716796875 164.3466033935547 3700.902587890625 164.373046875 5192.74658203125 164.532958984375 7237.2216796875 164.55274963378906 6319.265625 164.57742309570312 10972.9189453125 164.804931640625 3890.677490234375 164.9772186279297 3608.59912109375 165.45098876953125 4020.427001953125 165.46429443359375 3589.552490234375 165.48948669433594 3994.642822265625 165.82054138183594 4138.14111328125 165.84397888183594 9738.755859375 165.85804748535156 8058.3681640625 166.30361938476562 4469.359375 166.95494079589844 4019.769287109375 167.01356506347656 4011.55810546875 167.7002716064453 3228.65869140625 170.03823852539062 3475.304443359375 172.0401611328125 15021.3056640625 173.0267333984375 3976.614990234375 173.04823303222656 48750.265625 175.35189819335938 3478.285400390625 185.07200622558594 10793.8984375 186.03707885742188 4205.6572265625 186.05609130859375 224409.71875 205.03819274902344 10179.9619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677046 PEPMASS=407.172241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677046 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677046 SCANS=468 107.32754516601562 3723.02783203125 108.2846450805664 3275.43798828125 121.33479309082031 3484.4111328125 146.50929260253906 3246.420166015625 147.07171630859375 3236.50341796875 165.87673950195312 7138.99072265625 165.8916015625 7756.17822265625 165.91998291015625 3672.34912109375 176.18357849121094 3702.49951171875 178.80702209472656 3417.3623046875 185.14129638671875 3828.43212890625 190.80772399902344 4274.5791015625 190.8403778076172 11757.193359375 190.86312866210938 11603.505859375 190.91146850585938 5225.07763671875 194.2568817138672 3748.78564453125 213.60789489746094 3872.462158203125 225.70213317871094 3880.44873046875 258.4810485839844 3631.677490234375 269.4177551269531 3477.237060546875 319.3857116699219 3676.070068359375 340.35601806640625 7560.36474609375 344.1047668457031 5492.44580078125 352.8719177246094 4962.74462890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677047 PEPMASS=429.154022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L-Tryptophan_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L-Tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677047 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677047 SCANS=464 109.79135131835938 4179.32763671875 123.0502700805664 3384.152587890625 130.06651306152344 41617.5078125 142.06710815429688 9891.0185546875 143.22958374023438 3647.399169921875 144.05641174316406 4269.27587890625 159.0931854248047 29230.431640625 165.86363220214844 10500.439453125 165.88133239746094 7254.6640625 177.9412384033203 3908.52392578125 203.05355834960938 11493.107421875 203.06240844726562 16644.40625 203.08273315429688 568832.5625 203.10589599609375 15536.525390625 203.17042541503906 4293.42578125 206.0489959716797 3727.7021484375 210.2696075439453 3716.2490234375 210.28712463378906 3876.55810546875 217.074462890625 4010.48291015625 217.0906982421875 3255.5009765625 217.15199279785156 8697.4404296875 217.94398498535156 3824.713134765625 218.57850646972656 3566.216552734375 219.9474334716797 3894.884765625 222.5206298828125 3685.894775390625 222.78244018554688 5020.09912109375 223.42849731445312 3886.94384765625 223.43504333496094 3734.661376953125 223.56886291503906 5600.3359375 224.05157470703125 4965.171875 224.07395935058594 4930.734375 224.10328674316406 5793.12646484375 224.15672302246094 4701.82666015625 224.81175231933594 4595.009765625 224.8668670654297 7209.6318359375 224.94482421875 7381.43798828125 224.95835876464844 10312.119140625 224.97166442871094 4235.8681640625 224.98074340820312 6270.525390625 224.98843383789062 6051.046875 225.0099639892578 25510.94921875 225.0297393798828 38689.17578125 225.0414276123047 52327.5859375 225.06471252441406 1706339.625 225.09298706054688 48380.5 225.1065673828125 36354.12109375 225.12982177734375 25522.62109375 225.14846801757812 10067.5146484375 225.16842651367188 6204.21728515625 225.18312072753906 6218.5771484375 225.3055419921875 4681.9404296875 226.6945037841797 4682.10791015625 226.70689392089844 4135.83544921875 230.3636932373047 4094.37744140625 232.7772979736328 3791.845458984375 233.40570068359375 5950.74560546875 233.4618682861328 9909.7373046875 234.38751220703125 3825.79541015625 234.78128051757812 3419.147705078125 239.04798889160156 3975.46484375 245.22445678710938 4117.84375 263.4549865722656 3985.90283203125 328.3071594238281 3928.61767578125 331.8245849609375 4182.7734375 340.3636779785156 10126.7080078125 352.8753356933594 5401.7431640625 361.4186096191406 3819.801513671875 413.95086669921875 4002.268310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677048 PEPMASS=196.059921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677048 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677048 SCANS=134 52.89350509643555 4463.11083984375 56.66758346557617 5584.13818359375 58.82966232299805 7499.78076171875 58.839786529541016 6502.119140625 58.84294891357422 7701.03564453125 58.84669494628906 5559.49609375 58.856483459472656 6365.7138671875 58.8596305847168 5685.443359375 61.7413444519043 4140.7587890625 64.3792724609375 3776.55908203125 67.04401397705078 4420.36328125 72.00904846191406 251819.375 73.74801635742188 10965.3125 73.75553131103516 8118.4150390625 73.7602310180664 4284.396484375 73.7630844116211 7222.24755859375 73.7691421508789 5603.732421875 73.77243041992188 4063.830810546875 74.02426147460938 5382.94775390625 74.46898651123047 4159.3203125 75.55613708496094 5008.87451171875 75.57744598388672 8101.4853515625 75.60919189453125 5040.6953125 75.6177749633789 4733.0966796875 81.03471374511719 6873.78466796875 83.43739318847656 4560.72265625 91.0550308227539 24438.765625 92.39213562011719 5265.36962890625 93.03463745117188 9755.4775390625 97.02921295166016 8557.9365234375 97.77294921875 4560.39306640625 100.61270904541016 5729.46826171875 100.64366912841797 6377.16064453125 100.68055725097656 4429.5712890625 100.70928192138672 5405.38818359375 103.42659759521484 5104.119140625 107.0498046875 60667.14453125 109.02909851074219 282769.28125 110.05620574951172 4397.23046875 111.04461669921875 12201.1103515625 121.02918243408203 25400.607421875 122.03689575195312 148149.546875 123.04470825195312 125646.609375 124.0763931274414 105946.3828125 125.0244140625 22669.404296875 125.06044006347656 8363.85546875 128.138916015625 5084.30859375 134.03521728515625 10326.1484375 134.0605926513672 617139.625 134.99049377441406 7033.84765625 134.99453735351562 15794.83203125 135.02342224121094 18654.138671875 135.02777099609375 21779.3828125 135.032958984375 18321.115234375 135.04449462890625 3391935.0 135.06011962890625 14762.4443359375 135.06593322753906 20171.6015625 135.07041931152344 18515.9765625 137.02366638183594 25533.326171875 139.03958129882812 28190.59375 140.52243041992188 6496.22509765625 144.35723876953125 4646.46875 147.03103637695312 8868.1787109375 150.05523681640625 206176.078125 152.01205444335938 8640.7880859375 152.0191650390625 7970.94873046875 152.0233917236328 10416.939453125 152.03005981445312 8742.4794921875 152.040283203125 15419.74609375 152.0494842529297 11646.244140625 152.07093811035156 2710331.0 152.08926391601562 6401.751953125 152.09681701660156 16145.490234375 152.10816955566406 10273.85546875 152.1142120361328 9994.5849609375 152.11976623535156 9244.3291015625 152.12698364257812 6649.62255859375 152.13084411621094 8595.9375 157.66322326660156 5745.20703125 165.92169189453125 10325.1513671875 165.95094299316406 18674.279296875 165.98117065429688 7144.4794921875 165.99185180664062 6380.5107421875 166.04832458496094 5875.720703125 170.91329956054688 4975.228515625 178.0519561767578 11506.3720703125 178.82012939453125 7458.6767578125 178.8262481689453 6258.02294921875 178.8491973876953 10869.4287109375 178.85557556152344 8508.9833984375 178.8707733154297 13072.8955078125 178.87704467773438 7886.20361328125 178.89976501464844 17721.853515625 178.90585327148438 10205.623046875 178.92137145996094 17273.12890625 178.92788696289062 12800.4267578125 178.93589782714844 20227.908203125 178.94268798828125 18270.787109375 178.95008850097656 19071.5078125 178.95726013183594 21486.94140625 178.96458435058594 23655.791015625 178.9720458984375 31250.88671875 178.97837829589844 22296.603515625 178.98648071289062 35098.0 178.99342346191406 36747.75390625 179.00096130371094 36852.6640625 179.00775146484375 37962.6015625 179.03384399414062 6334064.0 179.0574188232422 23027.7109375 179.06622314453125 40966.69140625 179.0728759765625 33820.08984375 179.08026123046875 30674.6171875 179.087890625 35424.92578125 179.09439086914062 22556.484375 179.10208129882812 23667.912109375 179.10940551757812 23418.5390625 179.11656188964844 19710.228515625 179.1239471435547 20521.39453125 179.1309051513672 14794.720703125 179.1383819580078 17316.580078125 179.14566040039062 14558.22265625 179.15249633789062 13041.0146484375 179.1819610595703 13612.306640625 179.1879119873047 6223.07470703125 179.2403106689453 9269.8974609375 179.2459259033203 5133.2509765625 179.2548370361328 9471.8251953125 179.26123046875 8022.31884765625 179.732666015625 6295.89404296875 191.53237915039062 6950.88818359375 195.9495086669922 6787.875 195.95706176757812 8899.3515625 195.96786499023438 5705.43310546875 195.9738006591797 8633.2734375 195.9832000732422 8204.181640625 195.99032592773438 12325.6708984375 196.00692749023438 13983.744140625 196.01589965820312 13216.490234375 196.0242919921875 14813.2607421875 196.03135681152344 12812.685546875 196.06028747558594 2669319.75 196.08868408203125 11472.65234375 196.09925842285156 11897.4658203125 196.10667419433594 13148.634765625 196.1151580810547 12060.736328125 196.1239776611328 10151.421875 196.13133239746094 10987.6552734375 196.1497344970703 6246.4482421875 196.15614318847656 10030.640625 196.17491149902344 4552.77783203125 196.18118286132812 8164.03125 196.86871337890625 4805.1982421875 198.54931640625 5049.05712890625 206.85670471191406 6311.197265625 209.9790496826172 7776.158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677049 PEPMASS=393.127106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677049 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677049 SCANS=136 100.62775421142578 4128.669921875 100.70590209960938 3595.630126953125 100.72451782226562 3556.623291015625 105.42249298095703 3712.673583984375 112.92166137695312 3684.016845703125 114.27621459960938 2940.101806640625 115.4786605834961 3313.3291015625 116.02103424072266 2985.287109375 120.04253387451172 5922.74951171875 125.73064422607422 4629.52685546875 126.04532623291016 3679.52783203125 131.7769317626953 4498.27734375 140.54290771484375 4164.31005859375 140.58592224121094 4168.25244140625 140.59487915039062 2992.834228515625 140.6249542236328 3966.262939453125 165.7999267578125 3378.44091796875 165.9488067626953 7165.08642578125 165.96925354003906 7900.412109375 165.98709106445312 5054.44775390625 165.99488830566406 4048.319091796875 167.63134765625 3143.43603515625 168.50070190429688 3092.79296875 176.6498565673828 4032.34423828125 188.8706817626953 3451.555908203125 209.93374633789062 5265.779296875 210.1104278564453 5678.50830078125 222.7871856689453 3634.33837890625 239.2469482421875 3620.370849609375 261.7660827636719 3599.127685546875 261.79571533203125 4709.26806640625 297.4800109863281 3834.216796875 333.9727783203125 4157.9228515625 339.7835388183594 12813.037109375 341.9328918457031 8537.37890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677050 PEPMASS=415.109131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677050 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677050 SCANS=143 100.65316009521484 3447.373291015625 100.67861938476562 3353.083984375 100.73025512695312 3008.677001953125 100.75086975097656 2941.28857421875 103.93025970458984 2906.6845703125 109.85071563720703 2796.689697265625 123.04425048828125 9339.3212890625 133.49510192871094 3355.7255859375 135.26547241210938 3268.2197265625 138.51695251464844 3674.23388671875 165.91319274902344 4529.65966796875 165.9308319091797 5892.40380859375 165.9461669921875 4613.0166015625 165.96444702148438 5242.72998046875 170.1861114501953 3313.87841796875 190.09341430664062 3191.75439453125 191.53269958496094 4334.75537109375 197.8988800048828 3850.22021484375 199.84523010253906 3299.969482421875 200.58157348632812 3104.436279296875 210.1057586669922 3680.751708984375 210.11875915527344 3002.844970703125 217.99130249023438 4068.630615234375 217.9984588623047 5998.12548828125 218.04180908203125 1010087.8125 239.2490234375 4695.83447265625 261.7999267578125 5449.2587890625 265.94146728515625 3565.03369140625 277.8080749511719 3234.353515625 278.796630859375 3023.628173828125 307.30010986328125 4220.1005859375 339.79803466796875 11808.0546875 341.739501953125 3677.857177734375 341.9410400390625 6369.7236328125 411.1781311035156 3382.250732421875 417.7376708984375 2954.160400390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677051 PEPMASS=196.059921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677051 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677051 SCANS=134 52.296817779541016 5017.8583984375 56.693443298339844 5441.0419921875 57.046119689941406 5517.06591796875 58.66083526611328 5482.28955078125 58.947322845458984 6186.29150390625 58.9586067199707 12833.3193359375 58.96189880371094 5424.216796875 58.968162536621094 7246.40576171875 58.975669860839844 6312.591796875 58.982975006103516 6221.9716796875 58.99241256713867 6806.205078125 58.99483871459961 6757.92529296875 59.007415771484375 7625.59619140625 59.018619537353516 5366.642578125 60.35091781616211 4901.15673828125 67.78899383544922 5845.8623046875 68.54603576660156 6395.44775390625 72.009033203125 293674.34375 72.83743286132812 5406.93505859375 73.45285034179688 5480.62890625 73.74190521240234 5844.15771484375 73.75102233886719 8339.9658203125 73.7555923461914 9292.9140625 73.76110076904297 12302.02734375 74.02411651611328 8464.0634765625 74.67706298828125 4895.244140625 75.75700378417969 5886.05078125 75.76861572265625 5783.64990234375 81.03446197509766 12685.44140625 82.30062103271484 5989.8974609375 85.02935028076172 6989.14697265625 87.38396453857422 5711.314453125 91.05500793457031 27257.990234375 93.03421783447266 11427.046875 97.02924346923828 8076.833984375 100.91033935546875 6235.8115234375 101.83104705810547 5546.68896484375 107.04978942871094 67300.8828125 109.02906036376953 305081.53125 111.04483795166016 14843.4912109375 111.65985870361328 5741.14990234375 121.02908325195312 21450.814453125 122.03678131103516 154452.421875 123.04463195800781 139684.53125 124.07640075683594 116953.3515625 125.02384185791016 31385.767578125 125.65848541259766 6640.8056640625 126.26973724365234 5448.296875 127.27494049072266 5529.3486328125 134.06056213378906 699982.625 135.0232391357422 27637.953125 135.0298309326172 9485.9697265625 135.04446411132812 3923807.0 135.0606689453125 28556.970703125 135.0659637451172 17648.568359375 135.07032775878906 23039.09765625 135.08021545410156 17262.984375 135.08457946777344 16264.234375 137.023681640625 26179.029296875 139.03941345214844 38603.890625 142.86094665527344 11006.4560546875 145.0352783203125 7099.7255859375 147.0322265625 10150.34765625 148.03652954101562 7153.865234375 150.0552520751953 266533.5 151.97181701660156 6621.974609375 152.01731872558594 10285.5185546875 152.0237274169922 10469.912109375 152.03018188476562 10000.7705078125 152.0406951904297 14893.95703125 152.04598999023438 17156.873046875 152.07090759277344 3092560.5 152.09071350097656 24005.0390625 152.10073852539062 10088.5703125 152.10791015625 13555.3115234375 152.11453247070312 10191.4970703125 152.125 10055.2578125 152.1314697265625 7459.13134765625 152.14764404296875 7292.38818359375 165.93370056152344 13349.9013671875 165.9508056640625 15765.228515625 166.05099487304688 10109.9873046875 167.15402221679688 7014.6318359375 173.90618896484375 5436.53125 178.0522003173828 7857.21875 178.86383056640625 11640.2548828125 178.869873046875 10851.482421875 178.88555908203125 17706.353515625 178.9283447265625 20579.9140625 178.9355010986328 18182.01953125 178.94290161132812 18582.5859375 178.95008850097656 26110.021484375 178.957275390625 23880.201171875 178.96461486816406 25821.509765625 178.97157287597656 27890.275390625 178.9792938232422 35031.6796875 178.9860076904297 35407.234375 178.99356079101562 41885.82421875 179.00112915039062 49228.4140625 179.0338134765625 7204135.0 179.0585479736328 55189.453125 179.0650177001953 31543.45703125 179.07308959960938 43906.40625 179.0802764892578 34705.390625 179.0877685546875 37764.66796875 179.09474182128906 29287.791015625 179.10189819335938 26143.5859375 179.10963439941406 28826.16015625 179.11610412597656 19674.06640625 179.1242218017578 23693.56640625 179.1304931640625 17341.486328125 179.17507934570312 19196.892578125 191.53875732421875 7747.8486328125 196.06028747558594 1592810.25 196.0896759033203 12014.357421875 198.52395629882812 12651.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677052 PEPMASS=393.127228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677052 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677052 SCANS=139 100.43817901611328 3244.338623046875 100.82121276855469 2678.045166015625 100.82830810546875 3972.087890625 104.8634033203125 2837.1552734375 115.99427032470703 3696.687255859375 138.439453125 2925.60595703125 138.6693878173828 3028.81494140625 140.90585327148438 3087.419189453125 140.90904235839844 3151.630615234375 165.83192443847656 3753.2373046875 165.84339904785156 3856.27001953125 165.85769653320312 7324.69189453125 165.88092041015625 8480.953125 165.89500427246094 8643.4404296875 169.44647216796875 3712.443115234375 169.76341247558594 3295.977294921875 188.65771484375 2887.162841796875 196.06002807617188 24690.599609375 198.51988220214844 5117.8818359375 210.436767578125 3437.774169921875 210.4621124267578 3428.1904296875 212.34112548828125 3615.5634765625 212.4309844970703 3525.690185546875 228.4025115966797 3325.553955078125 234.96371459960938 2920.234375 239.26202392578125 3841.195068359375 253.76316833496094 3251.852783203125 261.7666931152344 4632.1728515625 262.0907897949219 3549.92529296875 268.30438232421875 2868.587158203125 272.2715148925781 2977.017333984375 292.5225524902344 3599.841064453125 299.31884765625 3169.663330078125 339.7398376464844 12663.8486328125 341.8990783691406 6172.849609375 347.86724853515625 4119.52685546875 348.8548583984375 3402.139892578125 352.7863464355469 5949.41552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677053 PEPMASS=415.108917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677053 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677053 SCANS=144 100.81482696533203 3869.793701171875 119.9285659790039 3846.52734375 120.04399108886719 4207.04345703125 123.04432678222656 10779.94140625 130.3076171875 3039.36572265625 140.8582763671875 3917.62939453125 142.8638153076172 5000.3046875 148.43138122558594 3615.204833984375 165.88296508789062 4074.835693359375 165.89370727539062 6440.11767578125 165.919189453125 4474.3037109375 165.93824768066406 6479.31005859375 179.030517578125 4773.32958984375 185.55064392089844 3633.665771484375 190.61785888671875 3941.29296875 190.69619750976562 20577.404296875 190.74395751953125 4259.822265625 190.7772674560547 3998.54736328125 198.5236358642578 6345.87744140625 210.40916442871094 4826.2021484375 217.98959350585938 7028.33837890625 217.9989776611328 3670.496826171875 218.007568359375 4557.53857421875 218.0419464111328 1009968.0 218.085693359375 6951.32763671875 227.12109375 3537.513671875 230.73146057128906 3192.62451171875 233.67884826660156 3077.9619140625 239.2587127685547 3919.3017578125 239.44534301757812 3965.289306640625 330.9628601074219 3379.510498046875 334.1702575683594 4179.755859375 339.7338562011719 13480.029296875 341.90142822265625 7678.74609375 348.0272216796875 3414.5478515625 413.2214050292969 3207.641357421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677054 PEPMASS=196.05983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677054 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677054 SCANS=142 54.4344596862793 38820.8515625 57.679786682128906 36441.7265625 57.95550537109375 39490.92578125 58.20658874511719 36323.86328125 59.6469612121582 34161.92578125 59.65311813354492 82299.0 59.659934997558594 50797.0390625 59.67081832885742 44485.36328125 59.67832565307617 58165.5546875 59.689998626708984 41294.265625 59.70247268676758 36758.40234375 62.88291549682617 40904.51953125 72.00897216796875 975313.75 73.71528625488281 66737.0078125 73.72396850585938 47094.109375 73.73136138916016 112174.0 73.73625946044922 47790.4609375 73.73957061767578 40985.57421875 73.74369812011719 72157.375 73.74765014648438 53140.96484375 76.12335205078125 39365.046875 76.61741638183594 52496.0390625 76.65241241455078 44641.99609375 76.6566390991211 31587.10546875 76.66998291015625 41037.33203125 77.5193862915039 43972.19140625 79.75077819824219 45518.25 87.13661193847656 37074.625 88.80223846435547 41271.1796875 91.05492401123047 80125.5234375 92.20751190185547 44022.31640625 101.99993896484375 42033.85546875 107.04998016357422 174234.671875 109.02894592285156 956993.125 111.04409790039062 84452.6953125 118.09134674072266 41831.265625 121.02875518798828 153476.90625 122.03666687011719 498607.78125 122.68231201171875 35119.2109375 123.04452514648438 515517.25 124.0761947631836 347227.46875 124.25684356689453 41741.8203125 125.024169921875 160185.3125 129.78074645996094 51624.57421875 134.06048583984375 2318657.25 135.0443878173828 13594518.0 137.0237579345703 118866.8828125 139.03945922851562 173298.46875 142.45712280273438 37963.55859375 142.5059051513672 37848.16015625 143.23638916015625 38559.82421875 147.0334930419922 54074.12890625 150.05511474609375 1054726.75 152.07081604003906 10383897.0 159.72219848632812 38821.59375 159.9228973388672 39990.26953125 160.48440551757812 36307.9609375 165.86419677734375 47779.4453125 165.88241577148438 48725.640625 165.89642333984375 141264.578125 165.91934204101562 56291.59375 166.0493927001953 50633.0859375 167.49339294433594 46841.55859375 172.0696258544922 36088.80078125 178.0507354736328 52310.41015625 178.98651123046875 135245.40625 178.99314880371094 117539.7734375 179.00112915039062 185974.015625 179.0337371826172 25490704.0 179.05902099609375 158426.109375 179.06517028808594 117577.390625 179.0733184814453 152952.015625 179.08009338378906 115641.3671875 179.08795166015625 104473.7109375 179.0948028564453 129651.46875 179.10154724121094 73507.90625 179.13148498535156 93833.421875 179.13719177246094 41215.62890625 198.410400390625 53302.7109375 205.84439086914062 42936.16796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677055 PEPMASS=393.126923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677055 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677055 SCANS=143 101.08402252197266 10930.2763671875 102.02784729003906 11815.6318359375 109.02769470214844 22452.150390625 122.0362548828125 58615.1171875 123.04466247558594 39689.9375 134.03639221191406 80760.046875 134.0603790283203 170666.71875 135.04437255859375 1539237.0 136.04714965820312 18258.845703125 142.47671508789062 15722.794921875 142.8656463623047 18482.716796875 150.05410766601562 18362.59375 152.0709228515625 305166.875 165.77330017089844 11711.625 165.8211212158203 17096.39453125 165.83737182617188 37767.41796875 165.85696411132812 18338.70703125 179.03378295898438 2109809.0 180.0367889404297 26577.216796875 183.02194213867188 13763.0078125 190.66513061523438 13833.9833984375 190.67994689941406 31582.541015625 190.69769287109375 28088.77734375 190.7164764404297 22175.888671875 195.09938049316406 9771.994140625 195.10585021972656 13107.376953125 195.28671264648438 18844.111328125 195.3462371826172 12266.7705078125 195.35324096679688 13286.470703125 195.37106323242188 13159.384765625 195.3778839111328 18606.666015625 195.38877868652344 10944.2734375 195.39451599121094 17105.486328125 195.41314697265625 12379.6435546875 195.41929626464844 17558.44140625 195.428466796875 15657.6328125 195.43621826171875 16456.548828125 195.4541778564453 11999.94140625 195.460693359375 17669.28515625 195.4700164794922 16610.56640625 195.47732543945312 18463.595703125 195.48655700683594 18882.2734375 195.4935302734375 19759.025390625 195.51116943359375 15856.8828125 195.51980590820312 18035.189453125 195.52664184570312 21916.78515625 195.5353240966797 21418.74609375 195.54400634765625 18379.59765625 195.55252075195312 21232.44921875 195.5598907470703 20083.2109375 195.56869506835938 20929.31640625 195.5763397216797 25787.658203125 195.59262084960938 29742.45703125 195.602783203125 19346.51953125 195.61038208007812 21129.1484375 195.61753845214844 31372.779296875 195.62757873535156 20770.109375 195.6346893310547 23044.986328125 195.64271545410156 27310.18359375 195.65167236328125 25365.4140625 195.6592254638672 28583.130859375 195.66815185546875 26247.634765625 195.67576599121094 30888.47265625 195.68446350097656 27851.529296875 195.70005798339844 41865.33203125 195.7100067138672 27511.181640625 195.7171630859375 35446.13671875 195.72618103027344 35424.8671875 195.7341766357422 31277.294921875 195.7420196533203 39397.50390625 195.75021362304688 39798.84375 195.76683044433594 41165.8203125 195.77471923828125 54238.5625 195.7906036376953 58638.58984375 195.80055236816406 43229.4296875 195.8096466064453 40772.37890625 195.81619262695312 59605.94921875 195.82659912109375 42148.84375 195.83291625976562 62752.05859375 195.84178161621094 51302.2890625 195.85098266601562 45266.97265625 195.85826110839844 56759.35546875 195.86639404296875 67226.2421875 195.87457275390625 64291.0546875 195.88430786132812 54903.484375 195.8911895751953 71194.0703125 195.89950561523438 76944.140625 195.9085693359375 71122.0234375 195.9159698486328 86251.5625 195.9250946044922 80458.8203125 195.932861328125 89933.1484375 195.9410858154297 102915.859375 195.9497833251953 101482.859375 195.95750427246094 124973.7109375 195.96629333496094 117334.6015625 195.97438049316406 130199.203125 195.98313903808594 140666.984375 195.99069213867188 171123.34375 195.999267578125 178130.875 196.00808715820312 183015.15625 196.01535034179688 241471.5625 196.02471923828125 194897.234375 196.03164672851562 155106.15625 196.06007385253906 40048760.0 196.0908966064453 197786.53125 196.09854125976562 247603.15625 196.10723876953125 186539.328125 196.11505126953125 192138.640625 196.12356567382812 168092.125 196.13180541992188 147585.9375 196.14039611816406 133615.796875 196.14822387695312 135234.84375 196.1566162109375 125429.7578125 196.16566467285156 98352.1953125 196.17300415039062 111024.2421875 196.18209838867188 88938.3359375 196.19009399414062 87362.1640625 196.1979522705078 94217.90625 196.20712280273438 75212.6328125 196.2147216796875 77605.4296875 196.22325134277344 74234.5625 196.23162841796875 65144.3828125 196.2400360107422 65082.48828125 196.24783325195312 67723.453125 196.25689697265625 52982.5390625 196.26536560058594 52786.87890625 196.2727508544922 59037.32421875 196.28118896484375 58457.67578125 196.2903594970703 45976.8515625 196.29774475097656 50021.82421875 196.30685424804688 41969.453125 196.31446838378906 45483.26953125 196.3231658935547 42954.78125 196.3322296142578 36076.765625 196.33924865722656 50854.14453125 196.34812927246094 35253.578125 196.3565673828125 35601.07421875 196.36444091796875 39733.80078125 196.3727569580078 36921.18359375 196.38185119628906 32922.40234375 196.38919067382812 36360.01953125 196.39788818359375 34198.61328125 196.40731811523438 27224.931640625 196.4139862060547 36609.703125 196.4228973388672 30669.21875 196.43324279785156 23437.96484375 196.43902587890625 34689.23828125 196.44796752929688 27739.44921875 196.45591735839844 30030.87109375 196.4647216796875 25349.279296875 196.47354125976562 24115.890625 196.48060607910156 29978.94921875 196.48976135253906 24656.1015625 196.4973907470703 29629.818359375 196.51380920410156 30426.607421875 196.52369689941406 18746.048828125 196.53070068359375 25315.666015625 196.53958129882812 20298.234375 196.54840087890625 19579.849609375 196.55584716796875 21797.078125 196.56414794921875 23381.849609375 196.57302856445312 20772.18359375 196.58123779296875 18874.755859375 196.5890350341797 24351.1328125 196.6068878173828 15133.9794921875 196.61431884765625 18767.638671875 196.62257385253906 20357.73046875 196.6492919921875 13293.134765625 196.6555938720703 21138.43359375 196.6650390625 14010.7265625 196.67271423339844 17148.044921875 196.6805877685547 21416.837890625 196.69125366210938 11927.0966796875 196.69737243652344 14629.0361328125 196.71485900878906 15747.443359375 196.72216796875 22020.12109375 196.7383270263672 20979.748046875 196.75527954101562 21311.93359375 196.7716827392578 22934.353515625 196.79161071777344 11035.0185546875 196.7972869873047 20380.62890625 196.8158416748047 16228.3251953125 196.82171630859375 16508.068359375 196.85635375976562 24560.076171875 196.8628692626953 18800.12109375 197.0634765625 494598.875 198.7489776611328 12280.2822265625 198.75535583496094 9988.8740234375 212.8189697265625 15052.1318359375 212.90855407714844 23423.82421875 212.98130798339844 15278.46875 259.3857727050781 10488.236328125 261.6835021972656 11963.8623046875 290.6833801269531 9744.970703125 315.9479064941406 11672.1337890625 334.7606201171875 10024.6455078125 339.5713806152344 42704.22265625 341.81524658203125 17908.828125 351.95452880859375 14544.337890625 352.5401611328125 11464.416015625 352.7991027832031 10700.373046875 353.83154296875 11079.0712890625 364.2921447753906 13466.83203125 394.1308898925781 418142.59375 END IONS BEGIN IONS TITLE=CCMSLIB00006677056 PEPMASS=415.108978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677056 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677056 SCANS=155 101.98670196533203 2899.24072265625 101.99774169921875 2644.39404296875 111.48257446289062 2691.371337890625 113.72342681884766 3376.052978515625 122.03536224365234 4861.0146484375 123.04434967041016 24652.80859375 131.5205535888672 3165.501708984375 135.03128051757812 2625.485107421875 135.04119873046875 6794.46875 142.44854736328125 4152.478515625 165.8582000732422 4211.38623046875 165.88409423828125 7181.46142578125 165.95904541015625 4849.498046875 165.99380493164062 4257.00244140625 191.03878784179688 3557.635009765625 198.41192626953125 5106.21630859375 200.02049255371094 3590.69384765625 204.57611083984375 3789.510498046875 212.82485961914062 4292.09765625 212.99745178222656 4257.3056640625 217.8847198486328 3218.580078125 217.8917236328125 5962.5439453125 217.9127655029297 4569.39599609375 217.92112731933594 7371.32177734375 217.93150329589844 6360.98193359375 217.9407196044922 7497.5771484375 217.95143127441406 7296.4306640625 217.96011352539062 10852.7138671875 217.97027587890625 9725.853515625 217.9800567626953 11992.984375 217.9893035888672 12530.15234375 217.99951171875 11920.302734375 218.0094451904297 11068.1689453125 218.04188537597656 2394095.5 218.0785369873047 11059.3193359375 218.0862579345703 13410.0810546875 218.09658813476562 11936.037109375 218.1064910888672 11058.91015625 218.1157684326172 9472.6953125 218.12539672851562 9754.9189453125 218.13612365722656 7261.248046875 218.1453094482422 6569.7265625 218.15435791015625 8479.17578125 218.16616821289062 4643.64794921875 218.1739501953125 5984.7763671875 218.20286560058594 7047.166015625 261.6966552734375 4776.7001953125 333.19683837890625 3215.924560546875 339.5987548828125 13054.4775390625 341.8172607421875 6258.77099609375 348.763427734375 4100.56591796875 352.7892761230469 7748.28857421875 354.0824279785156 4886.70556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677057 PEPMASS=196.059891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677057 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677057 SCANS=142 50.45379638671875 5481.578125 51.5139045715332 6134.6806640625 53.43247604370117 6774.56201171875 59.68613052368164 7512.02783203125 59.698768615722656 9287.8955078125 59.7054557800293 8606.443359375 59.708656311035156 8066.69091796875 59.71551513671875 9314.384765625 59.72157669067383 11089.810546875 59.736915588378906 6143.02783203125 59.73871612548828 6005.275390625 59.79118347167969 7664.7578125 60.868473052978516 7896.7822265625 69.81134033203125 5700.9833984375 72.00904846191406 382317.65625 72.57495880126953 5927.16650390625 73.71920013427734 8181.6748046875 73.72278594970703 8681.2490234375 73.73068237304688 8259.8662109375 73.73788452148438 12225.5712890625 74.02436065673828 19376.85546875 75.42350769042969 8068.73974609375 76.37091064453125 7771.6435546875 76.67723083496094 9951.759765625 76.68663787841797 7721.85302734375 76.70580291748047 7386.21337890625 81.03437042236328 16159.3330078125 86.70414733886719 6791.30615234375 91.05508422851562 49120.08984375 93.03411865234375 16698.125 96.00910949707031 9194.6591796875 97.02890014648438 12759.9521484375 100.13768005371094 7427.04248046875 102.12371826171875 7045.71923828125 107.04984283447266 110232.140625 109.02909088134766 471445.8125 111.04527282714844 21985.302734375 119.94633483886719 7155.18701171875 120.71305847167969 7436.47412109375 121.02918243408203 50541.30859375 122.03678131103516 246887.21875 122.06194305419922 8855.8544921875 123.04470825195312 229082.921875 124.07630920410156 160881.640625 125.02401733398438 51639.640625 125.0602035522461 17426.3046875 134.0349578857422 17953.9609375 134.0606231689453 1031214.9375 134.9901580810547 20869.140625 134.99436950683594 17331.884765625 135.0043182373047 16953.966796875 135.00892639160156 33350.921875 135.0133819580078 26663.62109375 135.01853942871094 28072.828125 135.0230712890625 39197.65625 135.04449462890625 5758743.5 135.05630493164062 33462.23046875 135.06109619140625 26684.978515625 135.06568908691406 32226.44921875 135.07058715820312 35772.76171875 135.0751953125 31780.23046875 135.09939575195312 17635.103515625 135.10353088378906 19486.802734375 135.10870361328125 18886.525390625 135.1129150390625 13463.4755859375 137.0235595703125 41824.37109375 139.0393524169922 65642.546875 142.5630340576172 5984.34912109375 142.5723876953125 7835.77734375 142.76312255859375 7312.39404296875 147.03163146972656 13613.6083984375 150.05528259277344 402950.6875 151.83139038085938 9016.138671875 152.0004425048828 11997.2275390625 152.00741577148438 9242.87890625 152.01280212402344 10083.1845703125 152.0181427001953 12541.615234375 152.02903747558594 21562.0234375 152.0406036376953 18465.548828125 152.04617309570312 20153.607421875 152.0512237548828 11608.880859375 152.07093811035156 4109657.75 152.0924530029297 16504.244140625 152.0978546142578 17075.40625 152.10299682617188 18139.390625 152.10836791992188 21587.89453125 152.11988830566406 12650.330078125 152.12533569335938 12477.2119140625 152.13182067871094 9460.1416015625 152.1378631591797 10616.630859375 152.1418914794922 10847.26171875 152.16122436523438 6258.2607421875 152.1649169921875 8374.5234375 155.72703552246094 7395.076171875 165.87948608398438 13205.361328125 165.9013214111328 17787.515625 165.92526245117188 9950.748046875 165.93443298339844 6912.744140625 165.94888305664062 9477.916015625 166.04917907714844 12939.6181640625 176.2283477783203 6799.0673828125 178.04977416992188 10696.0859375 178.8349609375 16875.263671875 178.84092712402344 13942.2216796875 178.89952087402344 20592.556640625 178.9065399169922 23231.107421875 178.92120361328125 24253.2265625 178.92811584472656 23386.45703125 178.93585205078125 30405.2734375 178.9425506591797 28090.341796875 178.95025634765625 34774.26953125 178.95729064941406 37080.1328125 178.96463012695312 40301.48828125 178.97145080566406 38104.23828125 178.97947692871094 58014.90234375 178.9857635498047 47017.58203125 178.9934539794922 53797.00390625 179.0008544921875 66791.59375 179.0078887939453 52440.33984375 179.03384399414062 10333599.0 179.05027770996094 79754.4921875 179.0584259033203 50134.93359375 179.06593322753906 56968.859375 179.07310485839844 61617.5390625 179.0804443359375 60187.96484375 179.08740234375 42059.37890625 179.0946807861328 43432.3203125 179.1022491455078 42525.78125 179.1093292236328 38283.24609375 179.11660766601562 32011.51953125 179.1236114501953 29913.662109375 179.1312713623047 31553.8046875 179.1382293701172 25307.25 179.14544677734375 21989.560546875 179.1529998779297 24554.4921875 179.16009521484375 21992.001953125 179.16700744628906 17088.53515625 179.17478942871094 22096.99609375 179.18173217773438 17560.873046875 179.40773010253906 9337.9755859375 179.4132080078125 8340.2470703125 180.70933532714844 8376.4306640625 195.75892639160156 9248.2392578125 195.76611328125 8472.91015625 195.85113525390625 7075.1552734375 195.85850524902344 10206.04296875 195.86595153808594 15024.484375 195.87680053710938 9538.72265625 195.88265991210938 13195.423828125 195.89117431640625 15678.7802734375 195.9075469970703 17129.671875 195.91575622558594 20797.064453125 195.93203735351562 24362.115234375 195.9418487548828 16542.015625 195.94912719726562 22297.63671875 195.9595184326172 17391.98046875 195.9656982421875 27582.75390625 195.97430419921875 27754.056640625 195.98255920410156 29962.57421875 195.9918975830078 27413.380859375 195.998779296875 42198.33203125 196.00811767578125 33209.609375 196.01593017578125 41946.11328125 196.0238494873047 45109.37890625 196.03187561035156 32804.23046875 196.0602569580078 8187186.5 196.091064453125 37488.34765625 196.09861755371094 42264.94921875 196.10752868652344 38196.83203125 196.11463928222656 49691.734375 196.12469482421875 27309.943359375 196.13156127929688 33514.4453125 196.1403350830078 25808.271484375 196.1483917236328 25479.580078125 196.15701293945312 24592.451171875 196.16477966308594 22411.927734375 196.17356872558594 19920.67578125 196.18142700195312 20170.12109375 196.19117736816406 15061.6494140625 196.19775390625 20975.357421875 196.21559143066406 12434.623046875 196.22291564941406 14545.8271484375 196.25021362304688 8725.35546875 196.2559356689453 14392.015625 196.27496337890625 7297.89013671875 196.2811737060547 10894.759765625 196.29054260253906 11086.361328125 196.29725646972656 11482.970703125 197.0635528564453 22064.583984375 198.3954620361328 9466.4580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677058 PEPMASS=393.127075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677058 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677058 SCANS=143 95.4290542602539 6375.77685546875 96.21509552001953 6499.4462890625 102.06739807128906 6311.85986328125 102.08284759521484 8887.4375 109.0282974243164 18231.72265625 113.96549224853516 7594.6318359375 115.99481964111328 7031.52392578125 120.35785675048828 5856.36962890625 121.02814483642578 16784.822265625 122.03618621826172 45955.00390625 123.04409790039062 29000.30859375 124.07621765136719 13620.3984375 134.03651428222656 58362.01171875 134.06044006347656 133361.421875 135.03321838378906 12657.8251953125 135.04441833496094 1252793.0 136.04786682128906 42987.08203125 146.27041625976562 7829.7412109375 150.05555725097656 23173.673828125 152.07095336914062 271782.78125 155.2204132080078 7254.22412109375 163.82223510742188 6543.10595703125 164.7628936767578 6850.2109375 165.90972900390625 11923.6259765625 165.93496704101562 14604.3251953125 165.98104858398438 13268.8681640625 165.99420166015625 11501.09375 166.00791931152344 10128.7548828125 179.03387451171875 1614625.75 180.0370635986328 57757.6171875 190.68377685546875 20591.98046875 190.7053680419922 14484.6552734375 190.7133331298828 16179.9619140625 195.2636260986328 18076.25 195.28684997558594 11870.361328125 195.33819580078125 8661.453125 195.34535217285156 10691.9091796875 195.3625030517578 9660.146484375 195.3700408935547 11585.2958984375 195.37893676757812 10150.275390625 195.38633728027344 13474.4716796875 195.39601135253906 8969.92578125 195.40390014648438 9430.1591796875 195.41110229492188 13328.7060546875 195.42825317382812 11311.0859375 195.4363555908203 11543.22265625 195.44473266601562 12375.7255859375 195.45262145996094 13908.091796875 195.4613800048828 11023.2421875 195.4693145751953 12342.3974609375 195.47767639160156 12328.111328125 195.4932098388672 20354.91796875 195.5102081298828 16640.22265625 195.51913452148438 13101.970703125 195.52700805664062 15912.8876953125 195.53585815429688 16315.814453125 195.54330444335938 16334.642578125 195.55380249023438 13791.6806640625 195.55946350097656 20189.8359375 195.57618713378906 20587.771484375 195.58509826660156 17400.693359375 195.60108947753906 21943.75 195.6099395751953 16918.658203125 195.61830139160156 17769.44140625 195.62657165527344 17124.671875 195.6349334716797 19396.236328125 195.64254760742188 22310.701171875 195.65164184570312 19485.4765625 195.65931701660156 18843.9609375 195.6692657470703 17022.16015625 195.67555236816406 24292.17578125 195.68475341796875 21426.060546875 195.69317626953125 20509.33984375 195.700439453125 27543.6328125 195.7103271484375 22107.4921875 195.71673583984375 31092.2421875 195.7274169921875 19745.71484375 195.7334747314453 29264.90625 195.7435760498047 23827.54296875 195.7501678466797 29875.88671875 195.7589569091797 28225.517578125 195.76683044433594 30854.392578125 195.77662658691406 23254.353515625 195.783447265625 31004.666015625 195.7920684814453 30463.16796875 195.80116271972656 29756.75390625 195.8079071044922 45113.44921875 195.818115234375 29649.255859375 195.8246612548828 39645.40234375 195.83409118652344 32278.50390625 195.84146118164062 41117.8828125 195.84996032714844 41455.37890625 195.859130859375 36256.98828125 195.86611938476562 50030.21484375 195.87527465820312 40826.69921875 195.88323974609375 46459.6484375 195.89125061035156 51980.37890625 195.9001922607422 50064.94140625 195.90777587890625 59922.58984375 195.916259765625 62814.22265625 195.92538452148438 56448.8203125 195.932373046875 79552.7890625 195.94215393066406 65486.9921875 195.94915771484375 79989.453125 195.95819091796875 84540.90625 195.9656982421875 95089.8359375 195.97491455078125 92451.2890625 195.98240661621094 117353.4609375 195.9912872314453 111894.296875 195.99925231933594 135392.359375 196.00746154785156 151994.0 196.0155792236328 174427.359375 196.0310821533203 155342.375 196.0601348876953 29391202.0 196.09793090820312 213292.46875 196.10733032226562 145809.546875 196.115234375 130023.0546875 196.123779296875 116513.0703125 196.13150024414062 121659.9140625 196.14048767089844 95853.6875 196.14842224121094 97207.96875 196.15650939941406 93610.3671875 196.16566467285156 75327.25 196.17306518554688 79753.421875 196.1817169189453 73347.3671875 196.19027709960938 61431.59375 196.1981201171875 65526.78515625 196.20668029785156 58919.83203125 196.2150421142578 53917.3203125 196.22308349609375 55369.46875 196.2320098876953 45996.58203125 196.2397003173828 50741.41796875 196.24818420410156 45232.3515625 196.2567901611328 43006.03515625 196.26455688476562 45377.859375 196.27304077148438 42890.6328125 196.28224182128906 35320.5625 196.28929138183594 41145.56640625 196.2985382080078 34001.51953125 196.30592346191406 41635.23828125 196.31593322753906 26878.322265625 196.32273864746094 34238.6953125 196.33135986328125 30577.53125 196.33998107910156 29383.234375 196.34756469726562 33083.99609375 196.35670471191406 26025.404296875 196.36476135253906 29669.173828125 196.37265014648438 27515.521484375 196.38128662109375 26300.708984375 196.38986206054688 25202.173828125 196.39761352539062 26929.61328125 196.40638732910156 22633.501953125 196.4143829345703 24773.333984375 196.42332458496094 19774.8125 196.4311065673828 22325.099609375 196.43939208984375 23018.05859375 196.44781494140625 20707.9453125 196.4567108154297 19702.392578125 196.46417236328125 20834.275390625 196.47251892089844 22017.384765625 196.48191833496094 17027.181640625 196.4891357421875 21014.828125 196.4976806640625 17939.513671875 196.51373291015625 22821.84765625 196.52316284179688 16799.615234375 196.53074645996094 19189.681640625 196.54026794433594 14711.1640625 196.54734802246094 18883.935546875 196.55694580078125 13189.609375 196.56414794921875 16966.3984375 196.57264709472656 16928.47265625 196.5812225341797 14756.8408203125 196.58950805664062 15493.9990234375 196.5974578857422 14593.08203125 196.60707092285156 12158.6552734375 196.61386108398438 16631.978515625 196.6231689453125 12490.607421875 196.63182067871094 11734.033203125 196.63916015625 17975.3984375 196.6476593017578 11483.8330078125 196.65655517578125 12145.47265625 196.66395568847656 14360.1953125 196.67396545410156 11069.1064453125 196.68043518066406 17532.37109375 196.6969451904297 14142.2431640625 196.70669555664062 12188.65625 196.71388244628906 12995.67578125 196.72344970703125 10020.0224609375 196.7310333251953 12460.7392578125 196.757080078125 9974.7021484375 196.76380920410156 14481.2734375 196.77442932128906 9822.9287109375 196.78036499023438 11184.90234375 196.79714965820312 15687.4619140625 196.80828857421875 7352.03759765625 196.81578063964844 9652.80859375 196.82223510742188 16246.8515625 196.84129333496094 7099.34033203125 196.84765625 11613.3681640625 196.85813903808594 17917.330078125 196.91603088378906 7408.20703125 196.92259216308594 12607.779296875 196.94073486328125 8517.6162109375 196.94732666015625 10245.7470703125 196.95751953125 10108.7939453125 196.9644012451172 8988.763671875 196.99722290039062 12560.7470703125 197.0224609375 11132.767578125 197.04620361328125 18728.44140625 197.0634765625 1118482.125 198.3987579345703 11782.798828125 213.0253448486328 12330.029296875 213.0912628173828 9930.6875 269.9239196777344 11682.9912109375 297.7460021972656 7729.40576171875 339.5503234863281 27312.09375 341.78277587890625 14173.763671875 342.2412109375 7668.35546875 352.5449523925781 11960.7158203125 374.856201171875 6767.103515625 393.1281433105469 50709.484375 394.1308898925781 817265.0625 END IONS BEGIN IONS TITLE=CCMSLIB00006677059 PEPMASS=415.108765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677059 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677059 SCANS=156 102.1751937866211 3113.947265625 119.9937744140625 3440.170654296875 123.04451751708984 10726.92578125 123.29278564453125 3265.27294921875 126.92682647705078 2915.6806640625 135.03330993652344 5005.2509765625 135.04135131835938 4894.8857421875 142.5563507080078 3389.117919921875 142.7252197265625 3464.765625 150.52491760253906 3597.968505859375 153.94384765625 3717.551025390625 165.9478759765625 3536.647705078125 165.96725463867188 4193.8974609375 165.98683166503906 8553.3046875 166.02439880371094 6446.21875 169.36244201660156 3344.76513671875 179.02867126464844 5471.0615234375 190.5257568359375 3361.9404296875 190.69813537597656 22714.896484375 190.7672882080078 4194.25341796875 191.52798461914062 4636.71142578125 192.66275024414062 3067.170166015625 196.06007385253906 3673.5537109375 197.76548767089844 5097.4267578125 205.65798950195312 3769.27783203125 208.22137451171875 3227.802978515625 213.01669311523438 3529.505126953125 217.96937561035156 8711.5703125 217.98114013671875 5655.78857421875 217.98951721191406 6246.89697265625 217.99887084960938 8834.564453125 218.00994873046875 3517.912841796875 218.04188537597656 1480820.75 218.07669067382812 6957.9775390625 218.10540771484375 8819.50390625 253.9025115966797 3399.008544921875 261.6766357421875 5335.5830078125 327.4691162109375 4029.959228515625 339.5777893066406 13719.76171875 341.7784118652344 7194.95361328125 404.8055419921875 3458.11767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677060 PEPMASS=196.061615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677060 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677060 SCANS=67 53.70484924316406 4028.875 55.9775505065918 6790.23486328125 55.97957992553711 7839.9521484375 55.98553466796875 8442.572265625 55.99069595336914 11706.3232421875 55.99894714355469 9522.541015625 56.002681732177734 6398.8037109375 56.00595474243164 6347.12744140625 56.01243591308594 3818.896484375 56.016075134277344 6919.2109375 56.02211380004883 3577.146484375 56.02428436279297 4249.26025390625 56.029457092285156 3975.052734375 56.04020690917969 6609.4189453125 56.052669525146484 6508.17333984375 56.0644645690918 5592.7890625 56.07719421386719 4622.3623046875 61.06267547607422 3799.966064453125 70.8267593383789 3818.80224609375 71.89752960205078 4776.71875 71.91385650634766 6465.98291015625 71.91936492919922 4222.310546875 71.9404067993164 5464.63720703125 71.94393920898438 4791.02734375 71.9612808227539 4638.68505859375 71.97052764892578 4757.654296875 71.98089599609375 3999.361328125 71.98457336425781 3429.41064453125 72.00357818603516 4217.98583984375 72.00972747802734 264888.5625 72.0523681640625 3896.82666015625 74.02542877197266 9319.919921875 75.5188217163086 4901.27294921875 77.37776184082031 3944.298583984375 79.0569839477539 3863.49267578125 79.33135223388672 4100.66455078125 81.03521728515625 15282.7255859375 81.47985076904297 4383.95166015625 81.7392578125 4689.7119140625 85.02975463867188 4144.03515625 85.1231460571289 9820.2998046875 88.42648315429688 4377.45654296875 91.05594635009766 32024.716796875 93.03531646728516 14833.8134765625 95.73603820800781 6659.96533203125 95.7579345703125 4001.0263671875 95.78325653076172 5636.80224609375 95.81281280517578 4070.791748046875 95.86836242675781 4932.3359375 97.0300521850586 10125.66796875 98.73287963867188 3976.078857421875 103.49679565429688 4369.11572265625 107.05081176757812 82332.59375 109.03012084960938 329744.90625 111.04586791992188 16066.2607421875 112.96914672851562 4654.12744140625 117.03518676757812 5716.08984375 118.56562042236328 3687.772705078125 121.03023529052734 39338.26171875 122.03800201416016 173678.796875 122.06208038330078 5043.8818359375 123.04582214355469 163378.546875 124.01681518554688 5501.8876953125 124.07749938964844 111242.25 125.02508544921875 35871.46484375 125.06110382080078 7694.15478515625 134.0295867919922 4441.13916015625 134.03656005859375 11774.6318359375 134.0618438720703 720725.6875 134.9817657470703 12906.1640625 134.98582458496094 7480.9921875 135.01011657714844 19678.087890625 135.01463317871094 20997.68359375 135.01971435546875 25003.6015625 135.02377319335938 18680.46875 135.02906799316406 20772.62109375 135.04574584960938 3986402.5 135.0568084716797 23374.6328125 135.06207275390625 17992.162109375 135.0669708251953 30011.04296875 135.0713348388672 16483.345703125 135.0812225341797 18823.650390625 135.08566284179688 13039.4033203125 137.02493286132812 34038.578125 139.04074096679688 39330.4609375 147.03269958496094 12994.2626953125 150.0330352783203 7295.89990234375 150.05673217773438 295635.46875 151.97520446777344 5270.53466796875 151.97903442382812 6780.4990234375 151.99676513671875 7607.818359375 152.00242614746094 6464.828125 152.00804138183594 8082.4931640625 152.013671875 8618.5498046875 152.01980590820312 8597.4931640625 152.0254364013672 9261.013671875 152.03054809570312 13321.6708984375 152.03684997558594 11835.5849609375 152.0418701171875 16616.416015625 152.04783630371094 12620.8935546875 152.05279541015625 9313.6826171875 152.07237243652344 2933585.75 152.09414672851562 11946.5537109375 152.0983428955078 17779.70703125 152.1044921875 12368.4609375 152.11080932617188 10327.2626953125 152.1152801513672 14074.873046875 152.12196350097656 8181.037109375 152.1270294189453 10416.017578125 152.1325225830078 7537.58154296875 152.1383514404297 7951.10986328125 152.1436767578125 10279.8662109375 152.15501403808594 5484.0576171875 166.05108642578125 7163.67236328125 178.0536346435547 11239.7138671875 178.34547424316406 8434.3359375 178.76434326171875 5708.8173828125 178.77032470703125 8920.1650390625 178.82899475097656 9283.9716796875 178.8350372314453 7572.8271484375 178.85081481933594 15779.8896484375 178.8721923828125 11529.119140625 178.87823486328125 8107.10498046875 178.88670349121094 15320.16796875 178.89340209960938 11900.8671875 178.90090942382812 13942.0927734375 178.9081573486328 13969.5439453125 178.91522216796875 15153.724609375 178.922607421875 17326.2890625 178.92991638183594 18665.818359375 178.93710327148438 17901.0625 178.94386291503906 17581.841796875 178.95175170898438 25879.0625 178.95896911621094 25208.79296875 178.965576171875 23254.4453125 178.9731903076172 28195.693359375 178.98074340820312 35126.25 178.98744201660156 33927.99609375 178.99533081054688 43209.515625 179.00144958496094 33774.171875 179.00941467285156 38348.046875 179.03549194335938 7087548.0 179.06008911132812 34767.9375 179.0674591064453 45725.796875 179.07427978515625 35342.05859375 179.08164978027344 35232.4140625 179.08920288085938 33935.3515625 179.095947265625 27606.126953125 179.10386657714844 32143.119140625 179.11033630371094 21335.412109375 179.11782836914062 20617.77734375 179.12557983398438 24993.71484375 179.13217163085938 16729.4140625 179.13987731933594 20084.111328125 179.14674377441406 15100.736328125 179.15431213378906 15504.5107421875 179.16163635253906 14721.037109375 179.16836547851562 11979.099609375 179.17625427246094 14024.236328125 179.18299865722656 11825.5400390625 179.19082641601562 13304.0732421875 179.1972198486328 9137.8154296875 179.21250915527344 10604.9892578125 179.21844482421875 6733.837890625 179.22720336914062 11512.37109375 179.23336791992188 7236.98974609375 196.0024871826172 4760.70654296875 196.0085906982422 9691.1103515625 196.06214904785156 1717590.0 196.0922088623047 8467.0166015625 196.10020446777344 8520.99609375 196.10888671875 8859.595703125 196.11643981933594 8618.703125 196.14112854003906 7624.470703125 199.54261779785156 7328.03369140625 199.72503662109375 5778.39501953125 199.77870178222656 6591.78466796875 199.80284118652344 6911.41845703125 199.88209533691406 6647.2529296875 199.9141082763672 5363.439453125 199.94017028808594 4319.5673828125 199.994140625 7779.279296875 200.017822265625 4805.38232421875 206.6453094482422 7287.8095703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677061 PEPMASS=393.130371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677061 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677061 SCANS=68 95.74732971191406 7022.916015625 95.79351043701172 4716.9384765625 104.00342559814453 3457.2822265625 105.60863494873047 3073.3505859375 108.14582824707031 4462.0361328125 121.61418914794922 3188.36865234375 132.02069091796875 3918.332763671875 133.71873474121094 4114.98876953125 139.0563507080078 3933.880859375 146.63446044921875 3517.029296875 148.0167694091797 3731.955810546875 153.7594451904297 3198.083740234375 156.93548583984375 4262.50244140625 162.84681701660156 3477.89306640625 167.0628204345703 3799.626953125 167.37472534179688 3754.988037109375 170.16006469726562 3510.09033203125 173.7719268798828 3997.716796875 179.03439331054688 10800.0419921875 191.7133331298828 4817.400390625 196.06207275390625 258310.96875 196.0836944580078 4094.427978515625 198.7765655517578 4754.08837890625 199.54159545898438 6469.94970703125 199.7504425048828 4321.72119140625 199.81777954101562 5569.1748046875 199.9188690185547 5112.82177734375 206.63392639160156 5235.53662109375 246.80506896972656 3511.306396484375 261.5267028808594 6643.51806640625 283.8433837890625 10866.7763671875 307.59259033203125 8154.0107421875 330.1507263183594 3965.8662109375 340.467041015625 21070.33203125 341.5851135253906 6230.8701171875 378.5131530761719 3861.201904296875 396.9844665527344 3750.40185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677062 PEPMASS=415.112549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/L_DOPA_urine_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=L_DOPA [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677062 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677062 SCANS=76 110.72879028320312 3332.611083984375 116.30944061279297 3250.9482421875 121.26717376708984 2919.66064453125 123.04574584960938 13106.17578125 129.41876220703125 3824.2451171875 133.75289916992188 4106.12158203125 133.7957305908203 4281.81201171875 141.21429443359375 3049.421630859375 149.2009735107422 3642.1533203125 153.06765747070312 2766.2421875 158.786865234375 3365.388671875 167.37130737304688 3335.395751953125 177.3594512939453 3215.125 191.7047576904297 5036.25244140625 199.5445098876953 6471.3857421875 199.7767791748047 4957.36865234375 199.863525390625 5307.0869140625 199.96102905273438 5029.6875 206.629638671875 3864.20263671875 217.97303771972656 4104.154296875 217.98162841796875 6230.09033203125 217.99090576171875 8837.7060546875 218.04396057128906 1423628.875 218.10867309570312 5955.3330078125 218.1172637939453 7607.79443359375 218.1299591064453 3916.701171875 218.13621520996094 5895.81689453125 218.19619750976562 4490.03662109375 218.2047119140625 4015.709228515625 218.67369079589844 3119.47607421875 230.746337890625 3584.9033203125 239.46591186523438 6856.03759765625 243.55870056152344 3208.439208984375 261.5126647949219 5488.62841796875 264.52642822265625 3956.6962890625 270.3403625488281 3590.103271484375 279.00006103515625 3546.741455078125 283.2096252441406 3611.911376953125 283.8435974121094 10753.3564453125 294.6867980957031 3625.73876953125 321.9823913574219 3248.25048828125 330.4079895019531 3799.972412109375 340.4173889160156 4102.765625 340.459228515625 17627.201171875 341.5745544433594 6905.177734375 353.0878601074219 5621.02001953125 354.0882568359375 3952.52001953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677063 PEPMASS=375.289154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/LithocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=LithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=9903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677063 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677063 SCANS=1691 93.76971435546875 3678.867431640625 94.80708312988281 3419.28759765625 97.68633270263672 2906.439208984375 104.7358169555664 4489.2587890625 115.21480560302734 4009.78466796875 116.2989273071289 4211.95556640625 118.55084228515625 3328.454833984375 125.20726776123047 4213.67724609375 139.21823120117188 4041.578125 143.6548614501953 3662.133056640625 143.8106689453125 3922.73095703125 146.03616333007812 3511.311767578125 151.37782287597656 3422.5458984375 165.87661743164062 3955.2275390625 165.8947296142578 3896.85791015625 165.90980529785156 6291.70849609375 165.9447784423828 11671.3505859375 168.4944610595703 3580.480224609375 198.20509338378906 4716.763671875 202.9182586669922 3950.623291015625 211.57235717773438 4128.27734375 237.5121307373047 3556.541259765625 237.745849609375 4213.74365234375 244.62672424316406 3557.536376953125 263.20623779296875 3145.20703125 263.2218017578125 3157.787109375 316.9981689453125 3914.717529296875 319.2454833984375 3951.290283203125 325.0314025878906 3905.017822265625 340.190185546875 5894.15283203125 343.7771301269531 4542.26318359375 355.2619934082031 6079.27685546875 357.2793273925781 48333.28515625 359.9668273925781 3722.49169921875 360.5644836425781 4069.358154296875 371.8004455566406 5739.07958984375 371.8807067871094 5608.42822265625 371.9147644042969 4941.93359375 373.2868957519531 4594.5078125 373.319091796875 3679.897705078125 375.19366455078125 4530.06982421875 375.289794921875 857576.375 375.3456115722656 19071.056640625 375.3613586425781 19160.025390625 375.4073486328125 8807.8466796875 375.43133544921875 6267.05517578125 375.4518127441406 4267.0791015625 377.3397216796875 5460.71630859375 378.6285705566406 3859.648193359375 378.81549072265625 7937.90283203125 381.0935974121094 3477.12646484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677064 PEPMASS=751.585327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/LithocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=LithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=9903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677064 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677064 SCANS=1694 199.98101806640625 3780.368896484375 218.44509887695312 3888.28369140625 223.4139862060547 3081.49853515625 223.42779541015625 3219.041259765625 240.1208953857422 4240.419921875 263.2005615234375 6407.56396484375 273.2199401855469 4262.80322265625 301.5290832519531 3186.91845703125 336.7860412597656 4094.5927734375 340.18194580078125 9326.5546875 343.77642822265625 4988.38671875 385.76873779296875 4105.443359375 540.9705810546875 4417.923828125 542.3983154296875 3983.546630859375 571.6771240234375 8447.533203125 663.7611083984375 7703.27783203125 663.9312744140625 20878.357421875 664.0869750976562 7980.7607421875 673.8023071289062 13090.9541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677065 PEPMASS=375.289459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/LithocholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=LithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=9903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677065 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677065 SCANS=1775 93.54759216308594 4011.001953125 95.12281799316406 3450.3056640625 99.4792251586914 3265.00146484375 99.68236541748047 3848.052734375 100.06903839111328 3758.48876953125 115.27803802490234 3744.407470703125 121.3808364868164 3928.45654296875 140.37867736816406 3654.192138671875 140.59176635742188 3577.53662109375 148.89886474609375 3643.238525390625 149.11178588867188 3877.5087890625 156.19528198242188 3456.144287109375 158.23507690429688 4128.58349609375 160.66766357421875 4142.79638671875 161.47108459472656 3532.82958984375 165.802734375 4490.0322265625 165.8191375732422 7116.59130859375 165.8623046875 8658.716796875 165.87548828125 7681.0283203125 185.30389404296875 4030.523681640625 190.7930145263672 4345.23046875 191.59254455566406 3605.064453125 199.9033203125 3133.45849609375 201.52908325195312 3645.82275390625 208.41001892089844 4226.5546875 211.2757110595703 3590.017822265625 340.6514587402344 7593.9384765625 355.26312255859375 8846.7470703125 357.2796936035156 47409.42578125 375.2861022949219 4982.9697265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677066 PEPMASS=751.586426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/LithocholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=LithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=9903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677066 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677066 SCANS=1776 198.13052368164062 3637.399658203125 216.0144805908203 4184.0205078125 240.27545166015625 3637.64990234375 340.6617126464844 7203.21728515625 344.50640869140625 4133.046875 352.892333984375 6958.38623046875 444.3651428222656 3579.87548828125 468.9075622558594 6966.35205078125 475.919189453125 3858.549072265625 480.330322265625 7706.2041015625 483.365478515625 3435.78173828125 538.7546997070312 4233.115234375 561.7049560546875 3691.970458984375 570.827880859375 3641.033935546875 632.7848510742188 4014.864501953125 663.3893432617188 7091.5654296875 663.510986328125 21416.650390625 663.6173706054688 7625.2646484375 675.222412109375 10305.9345703125 691.66748046875 8343.3193359375 744.3197021484375 4443.1884765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677067 PEPMASS=133.013382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677067 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677067 SCANS=126 53.584468841552734 9848.4814453125 54.239646911621094 8836.2060546875 57.83123016357422 14941.220703125 57.83544158935547 20907.478515625 57.850887298583984 14287.2734375 57.855342864990234 10451.388671875 57.88103485107422 15058.396484375 57.884464263916016 10433.4453125 65.90385437011719 9836.7490234375 66.08023834228516 13669.6455078125 66.69776153564453 8910.716796875 68.93853759765625 9470.9697265625 70.45730590820312 10877.9873046875 71.01380157470703 1217157.5 72.04735565185547 12783.0234375 72.99296569824219 158623.65625 73.74108123779297 16085.0146484375 73.75112915039062 19219.310546875 73.75543975830078 12718.5146484375 73.76152801513672 28352.64453125 74.28357696533203 14917.84375 79.79129028320312 9251.8388671875 87.00856018066406 272984.09375 87.11809539794922 9838.380859375 88.1767349243164 11288.1357421875 89.02426147460938 151734.46875 93.04853057861328 9933.845703125 94.08918762207031 12288.078125 95.61703491210938 9935.140625 96.7201919555664 11855.439453125 98.89237976074219 12785.873046875 114.87586975097656 11506.439453125 114.87865447998047 16121.814453125 114.89342498779297 25338.6640625 114.90091705322266 34635.0859375 114.90868377685547 21763.544921875 114.91219329833984 24218.75390625 114.91654968261719 18169.677734375 114.91986846923828 23645.591796875 114.92369079589844 22408.205078125 114.9272689819336 28888.830078125 114.93140411376953 21116.638671875 114.93476104736328 28573.53125 114.93848419189453 33434.73828125 114.94581604003906 41122.50390625 114.94973754882812 35022.34375 114.95343780517578 39800.46875 114.9572525024414 38475.94140625 114.96090698242188 43902.515625 114.96505737304688 43872.9921875 114.96814727783203 64195.96484375 114.9722671508789 60438.24609375 114.97576904296875 65679.578125 114.97949981689453 75346.2265625 114.98348999023438 73147.9140625 114.98692321777344 88265.0625 114.99051666259766 50420.3984375 115.0032730102539 15055204.0 115.01648712158203 86579.75 115.02067565917969 77925.71875 115.02411651611328 86526.09375 115.0281753540039 65164.5546875 115.03148651123047 68133.0390625 115.03560638427734 52970.890625 115.0390625 51772.02734375 115.0429458618164 48287.78125 115.04643249511719 49434.3125 115.0506362915039 36785.546875 115.05387878417969 44476.28515625 115.057861328125 31688.568359375 115.06185913085938 27135.892578125 115.06510925292969 32764.876953125 115.06917572021484 29924.673828125 115.07250213623047 30568.625 115.07666015625 22835.123046875 115.08014678955078 23836.912109375 115.08390045166016 22610.123046875 115.0879135131836 21123.84765625 115.0911865234375 25365.583984375 115.09967803955078 14589.80859375 115.10231018066406 25833.271484375 115.12467956542969 17385.01171875 115.13216400146484 21035.0625 120.0522232055664 19522.6640625 132.40333557128906 9075.3662109375 132.40966796875 11696.1357421875 132.97421264648438 32210.869140625 132.9785919189453 35398.48828125 132.98822021484375 36504.7109375 132.99256896972656 54639.30078125 132.99728393554688 36058.8125 133.01358032226562 8288382.5 133.02947998046875 43140.5625 133.03453063964844 46450.0390625 133.0389404296875 50594.34765625 138.15805053710938 11384.9462890625 142.87051391601562 13441.580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677068 PEPMASS=289.015228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677068 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677068 SCANS=136 65.57139587402344 2915.6025390625 71.0145034790039 2934.3955078125 73.73303985595703 5710.07861328125 73.73826599121094 7377.849609375 73.75699615478516 4480.18017578125 73.761962890625 3251.758056640625 74.27570343017578 4217.46728515625 74.28789520263672 5161.90673828125 74.3182144165039 2964.91064453125 74.3499984741211 3789.63232421875 76.15335083007812 2605.60205078125 76.27021789550781 2909.844482421875 84.97300720214844 3408.343994140625 92.75748443603516 3216.078369140625 102.2909927368164 3647.802490234375 108.70773315429688 3014.926513671875 115.00308990478516 41251.8984375 120.04931640625 4308.86328125 133.013427734375 440264.3125 138.66064453125 4459.2265625 154.09010314941406 3241.380615234375 165.8683319091797 4107.66357421875 165.90602111816406 8592.001953125 165.91983032226562 6033.4912109375 165.9741668701172 4536.1474609375 167.36907958984375 2989.989013671875 167.77940368652344 3926.1591796875 176.48045349121094 2964.0029296875 179.83609008789062 3911.419677734375 184.4845428466797 3439.349609375 191.5430450439453 3974.892333984375 193.3272705078125 3339.89794921875 193.5250244140625 3804.990478515625 206.30038452148438 3908.364013671875 206.38462829589844 3947.25 206.48025512695312 3397.48046875 207.13365173339844 4730.05517578125 228.98367309570312 5122.08056640625 235.1099853515625 3074.789794921875 239.26663208007812 5070.8388671875 262.15374755859375 6115.2333984375 271.006103515625 20881.431640625 278.9229736328125 3614.777099609375 299.4486389160156 3281.419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677069 PEPMASS=133.013336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677069 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677069 SCANS=130 50.368553161621094 5767.68896484375 52.645137786865234 7275.92041015625 52.672752380371094 6136.48046875 53.793678283691406 7426.7646484375 56.95964050292969 7282.953125 57.44905471801758 8053.47216796875 57.83065414428711 8896.15234375 57.83370590209961 8943.2939453125 57.83671951293945 8557.59375 57.8391227722168 13500.076171875 57.84613037109375 10854.794921875 57.85512924194336 13711.6943359375 57.87324905395508 8914.45703125 57.881103515625 6894.65673828125 67.94515228271484 7320.791015625 71.00956726074219 11056.6337890625 71.01382446289062 960323.0625 72.99301147460938 124467.765625 73.7809829711914 9749.1083984375 73.78369140625 9840.595703125 73.79793548583984 9838.7509765625 73.80457305908203 15826.1513671875 74.27017974853516 7982.62744140625 74.28665924072266 8764.2001953125 74.2968978881836 7876.85205078125 74.305908203125 11526.9755859375 87.00862884521484 182265.546875 89.02424621582031 132990.875 98.89826965332031 7536.7763671875 102.29224395751953 8325.130859375 104.07266235351562 7158.66064453125 114.64795684814453 9545.1015625 114.87934875488281 9832.3271484375 114.88253784179688 12658.4599609375 114.88653564453125 14378.40625 114.88981628417969 13252.6552734375 114.89425659179688 9312.1611328125 114.89772033691406 13213.189453125 114.90115356445312 15677.619140625 114.91212463378906 22661.478515625 114.91962432861328 19791.138671875 114.92708587646484 21499.51953125 114.9310073852539 21694.802734375 114.93519592285156 17528.751953125 114.93843841552734 24287.33203125 114.94235229492188 22521.291015625 114.94596862792969 26750.443359375 114.95000457763672 25743.1953125 114.95320129394531 36539.19140625 114.9605941772461 49814.53515625 114.96520233154297 31027.435546875 114.96815490722656 48616.0625 114.97254180908203 37656.33203125 114.97566986083984 56297.6875 114.97977447509766 54813.6953125 114.983154296875 63949.234375 114.98726654052734 67578.1796875 114.990234375 63594.60546875 115.0033187866211 11477662.0 115.01705932617188 40547.734375 115.02059936523438 72905.765625 115.02394104003906 62339.53125 115.02806091308594 51240.2734375 115.0316162109375 49892.58203125 115.03543853759766 43324.30078125 115.03933715820312 35858.49609375 115.04267120361328 48194.4375 115.04720306396484 25360.46484375 115.05010986328125 39518.2734375 115.05500793457031 20046.607421875 115.05757904052734 31019.150390625 115.06161499023438 23501.876953125 115.06517791748047 24432.3828125 115.06924438476562 18779.9296875 115.07268524169922 21330.48046875 115.07638549804688 20722.56640625 115.08027648925781 17100.63671875 115.08386993408203 18197.4375 115.08798217773438 16501.919921875 115.09110260009766 19499.513671875 115.09850311279297 22747.82421875 115.10655975341797 10926.1904296875 115.10997772216797 12321.9794921875 115.11795806884766 9765.431640625 115.12105560302734 14584.5166015625 115.15544128417969 11663.4765625 115.1619873046875 10828.9697265625 119.86430358886719 7002.60888671875 120.06012725830078 8898.9833984375 131.26165771484375 6602.97705078125 132.92318725585938 29730.18359375 132.92758178710938 16877.427734375 132.95101928710938 44545.08203125 132.95542907714844 27876.5234375 132.9648895263672 39323.8046875 132.96946716308594 48029.36328125 132.9834747314453 60769.40234375 132.98793029785156 70540.015625 132.99293518066406 70434.8984375 132.99716186523438 71069.7578125 133.0030059814453 75222.078125 133.01361083984375 11646856.0 133.0290069580078 51323.98828125 133.03465270996094 77428.046875 133.0386505126953 64206.984375 133.04373168945312 62954.78515625 133.04827880859375 54209.56640625 133.0623016357422 48776.2734375 133.0667266845703 29430.3984375 133.0716094970703 42529.3828125 133.07591247558594 26905.498046875 133.09487915039062 19097.20703125 133.0992431640625 29045.3828125 133.1691436767578 18544.08984375 133.17288208007812 7733.0166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677070 PEPMASS=289.015228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677070 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677070 SCANS=139 66.96348571777344 3938.38623046875 67.41580200195312 3131.293212890625 73.72394561767578 4963.58349609375 73.73333740234375 6540.7265625 74.29365539550781 3763.7138671875 74.32365417480469 3258.298095703125 89.94718170166016 2586.86572265625 98.90684509277344 3938.93359375 102.44956970214844 3079.13818359375 110.34021759033203 3399.811767578125 115.00304412841797 42078.3125 119.59730529785156 3447.428955078125 120.0475082397461 4714.6328125 133.01344299316406 447701.5 138.14007568359375 2988.0634765625 138.22286987304688 3298.910888671875 162.13790893554688 3661.04150390625 165.88926696777344 9025.7109375 165.9033660888672 6719.4609375 191.54376220703125 5082.017578125 199.06446838378906 4691.50048828125 206.34146118164062 4524.62646484375 206.4226837158203 3734.9814453125 206.48570251464844 3733.015869140625 226.57510375976562 4138.14501953125 228.9865264892578 3952.25927734375 234.61474609375 3568.0703125 239.26344299316406 5159.42822265625 262.1696472167969 4000.9462890625 271.0050964355469 33587.0234375 284.985595703125 3383.99560546875 297.0120849609375 3196.393310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677071 PEPMASS=133.01329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677071 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677071 SCANS=130 50.82815170288086 45077.20703125 56.744571685791016 45685.6328125 59.608367919921875 66786.015625 59.610801696777344 63157.13671875 59.62157440185547 86472.0703125 59.630889892578125 52135.81640625 59.63956832885742 47387.7421875 59.666263580322266 54153.09765625 59.6782112121582 46379.98828125 59.68418884277344 41573.15234375 61.05918502807617 40867.4296875 70.59332275390625 45230.11328125 71.0137710571289 4771747.0 72.99293518066406 558442.625 73.7597427368164 47078.98046875 73.7635726928711 87689.6953125 73.76832580566406 61552.05859375 73.77413177490234 105405.5234375 76.58080291748047 74528.671875 76.59721374511719 54500.28515625 76.62078094482422 44145.46875 87.00857543945312 1210848.5 89.02420043945312 642838.1875 93.87039947509766 51972.42578125 101.94865417480469 57696.6328125 107.96785736083984 52228.05078125 114.89728546142578 90206.4375 114.90528106689453 59957.65625 114.90870666503906 84997.65625 114.91995239257812 107734.890625 114.92327880859375 134079.5 114.93079376220703 162414.5625 114.93500518798828 92184.1484375 114.93850708007812 128356.5234375 114.94239807128906 112020.34375 114.94593811035156 140120.09375 114.94963836669922 150658.734375 114.9569320678711 226979.625 114.96105194091797 170929.875 114.96456146240234 217421.53125 114.96855163574219 201466.84375 114.97200012207031 274292.3125 114.9763412475586 214110.75 114.9793930053711 320238.15625 114.98399353027344 300090.5 114.98670959472656 396223.8125 114.99088287353516 355371.25 115.00322723388672 62635936.0 115.01729583740234 307745.5 115.02042388916016 280588.21875 115.02412414550781 324936.40625 115.02816772460938 259974.0625 115.03144836425781 307467.125 115.03549194335938 223262.15625 115.03939056396484 185504.1875 115.04276275634766 238360.109375 115.0465316772461 164151.578125 115.05060577392578 139860.875 115.0538558959961 174719.875 115.05826568603516 132078.78125 115.061279296875 139100.3125 115.06517791748047 137810.78125 115.06916046142578 105285.296875 115.07259368896484 124052.40625 115.07670593261719 90770.0859375 115.08018493652344 95074.34375 115.0837631225586 107699.0625 115.08810424804688 81335.03125 115.09122467041016 98144.28125 115.0953369140625 79339.34375 115.09883117675781 73310.390625 115.10237884521484 108791.3515625 115.1103515625 56279.140625 115.113525390625 92966.75 124.73112487792969 47497.546875 132.9232635498047 76869.390625 132.92747497558594 103340.484375 132.9374542236328 80034.96875 132.94149780273438 129930.8671875 132.95115661621094 84170.8046875 132.95542907714844 179899.546875 132.98809814453125 238940.25 132.99258422851562 294947.96875 132.9977569580078 295517.90625 133.00119018554688 193775.03125 133.01351928710938 45347520.0 133.0302734375 193242.546875 133.03402709960938 255523.234375 133.0437774658203 215580.421875 133.04824829101562 258733.828125 133.06239318847656 208374.625 133.06646728515625 131029.6171875 133.08114624023438 103020.7109375 133.08514404296875 125321.703125 133.13694763183594 77163.6171875 133.14085388183594 77879.8203125 142.39340209960938 51923.7578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677072 PEPMASS=289.015106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677072 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677072 SCANS=142 67.92900085449219 3484.24267578125 72.69544982910156 3100.64404296875 73.67469024658203 3374.121826171875 73.68185424804688 3865.31689453125 73.68403625488281 3953.949951171875 73.696533203125 4015.040771484375 73.70494079589844 3964.452392578125 73.71016693115234 5430.02587890625 73.71387481689453 6532.68701171875 76.57172393798828 3119.284423828125 76.58379364013672 3618.72998046875 76.61473083496094 3989.418701171875 76.62960815429688 2876.77001953125 78.8019790649414 2845.357421875 84.8813247680664 5239.65869140625 101.9332046508789 3141.504638671875 115.00311279296875 121747.0625 120.05000305175781 3958.181640625 127.33344268798828 3586.834716796875 132.9929962158203 7099.935546875 132.9969482421875 6558.3212890625 133.00230407714844 5901.3798828125 133.01344299316406 1309032.625 135.4564971923828 3206.463623046875 140.22219848632812 3111.5146484375 142.4320526123047 4584.9775390625 142.86932373046875 4156.72998046875 143.10939025878906 2926.215576171875 165.79026794433594 5152.8203125 165.82615661621094 6307.7353515625 165.85546875 6491.82373046875 179.46011352539062 3299.297119140625 190.5421142578125 3117.012451171875 197.79322814941406 4761.22705078125 198.42767333984375 4087.469970703125 212.75926208496094 4877.587890625 212.95484924316406 4174.01123046875 228.98284912109375 31386.607421875 233.86094665527344 3042.5068359375 239.2678985595703 3532.774658203125 261.739013671875 3032.243896484375 261.7550964355469 3103.2197265625 262.7695007324219 2708.998046875 271.0054016113281 78064.3984375 271.1069641113281 3079.8125 286.9945373535156 3799.242431640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677073 PEPMASS=133.013306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677073 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677073 SCANS=134 51.53756332397461 50182.109375 59.59709167480469 45316.4765625 59.600318908691406 41123.99609375 59.60661697387695 57950.91796875 59.614078521728516 100785.7265625 59.62013626098633 54739.83984375 59.62395477294922 70077.890625 59.65060043334961 46688.1015625 64.78223419189453 40786.2421875 71.01380157470703 4571729.5 72.2524185180664 46772.80859375 72.99299621582031 680119.4375 73.742919921875 100272.546875 73.74699401855469 60207.44921875 73.74968719482422 63956.28125 82.10148620605469 34914.5 84.89289093017578 53040.125 86.52835845947266 43544.6484375 87.00859832763672 1009038.0625 89.02418518066406 717835.875 101.93707275390625 52479.23828125 114.87942504882812 46768.21484375 114.88282012939453 86932.6015625 114.88973999023438 97345.4296875 114.89730834960938 85294.4375 114.90572357177734 64310.73828125 114.90853118896484 74871.8125 114.9123306274414 88446.0625 114.92716217041016 127595.7734375 114.93128967285156 85187.9375 114.93470764160156 120253.609375 114.93855285644531 112420.5078125 114.94259643554688 110079.6015625 114.94574737548828 146486.5625 114.95313262939453 216932.0 114.9580078125 123310.6171875 114.96073150634766 194692.734375 114.96463012695312 199325.671875 114.96839141845703 219683.25 114.97254180908203 192608.84375 114.97570037841797 286639.90625 114.97947692871094 306324.6875 114.98342895507812 313109.3125 114.98700714111328 300048.90625 114.99043273925781 290402.15625 115.0032730102539 59461160.0 115.01703643798828 260067.625 115.0204849243164 308806.3125 115.02426147460938 322923.25 115.02787017822266 263552.125 115.03195190429688 217748.8125 115.03523254394531 252789.28125 115.03914642333984 225677.578125 115.04320526123047 150556.84375 115.04645538330078 186600.53125 115.05021667480469 186125.375 115.05494689941406 106053.7578125 115.05763244628906 156713.171875 115.06147766113281 132970.0 115.06532287597656 123855.3828125 115.06881713867188 130298.3203125 115.07618713378906 123297.9140625 115.08811950683594 68298.984375 115.09121704101562 91989.2421875 115.09909057617188 64776.6796875 115.10247039794922 89229.3359375 132.96961975097656 180437.0 132.9739532470703 196022.578125 132.9882049560547 300738.25 132.99252319335938 259997.875 132.99740600585938 296080.40625 133.00173950195312 201907.203125 133.01358032226562 49149712.0 133.0296173095703 213254.0625 133.03427124023438 296281.96875 133.03919982910156 298532.46875 133.04344177246094 228058.234375 133.04843139648438 224376.953125 133.0528106689453 226784.78125 136.88815307617188 46166.53125 142.416015625 57030.69921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677074 PEPMASS=289.014954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MalicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MalicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(C(C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=525.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677074 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677074 SCANS=146 70.46636199951172 3143.234375 73.74988555908203 4247.13427734375 73.7549057006836 11752.9951171875 76.6073226928711 3615.544189453125 77.79153442382812 2907.979736328125 80.18609619140625 2648.302734375 80.2413101196289 3297.25537109375 80.49650573730469 3875.671630859375 85.05016326904297 3161.1708984375 88.02849578857422 2847.760498046875 94.5655517578125 3030.583251953125 94.71855163574219 2590.60986328125 96.4825210571289 2809.072998046875 101.93522644042969 3008.660400390625 101.99449920654297 3053.85791015625 102.02052307128906 4336.69189453125 102.04922485351562 3482.669921875 113.07343292236328 3004.273193359375 115.00308227539062 127723.453125 117.5333251953125 2796.846923828125 125.88275909423828 3686.22412109375 133.01339721679688 1344659.0 133.030029296875 7641.591796875 133.03414916992188 6122.00390625 133.03916931152344 6645.037109375 133.04339599609375 7579.3671875 142.86399841308594 4076.48828125 165.9490509033203 12703.111328125 197.03506469726562 3788.05908203125 198.43826293945312 5627.53466796875 206.8336944580078 5993.11865234375 206.9040985107422 2964.05712890625 212.64779663085938 5596.82470703125 212.745361328125 5017.89892578125 212.87448120117188 3491.512939453125 224.9576416015625 3683.808349609375 228.9827117919922 33864.59375 234.07003784179688 3444.30419921875 261.6604309082031 3215.95166015625 261.77471923828125 5105.1806640625 271.0053405761719 78052.5703125 295.7272644042969 3573.0625 END IONS BEGIN IONS TITLE=CCMSLIB00006677075 PEPMASS=407.279114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677075 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677075 SCANS=1108 100.00739288330078 5142.0986328125 100.3653793334961 4454.80126953125 102.05125427246094 4278.5107421875 103.1330337524414 4059.8564453125 105.17353820800781 3220.71533203125 106.8621597290039 3851.648681640625 110.84030151367188 3440.94189453125 111.8218002319336 4321.29443359375 113.34619140625 3585.47314453125 131.30386352539062 3953.05126953125 145.68377685546875 5130.52880859375 165.9145050048828 6700.93701171875 165.93222045898438 6085.83935546875 165.9453887939453 6227.10986328125 167.5221405029297 3992.70556640625 190.84426879882812 13342.9384765625 190.86007690429688 13487.5576171875 191.59326171875 4186.4775390625 200.001708984375 4167.47265625 201.29103088378906 3861.37255859375 208.0635223388672 4737.40185546875 227.04478454589844 4478.90771484375 235.36058044433594 4311.3349609375 241.1615753173828 4186.7109375 245.63783264160156 3869.1572265625 263.3282165527344 5267.81494140625 269.02606201171875 3925.905517578125 272.8308410644531 4012.552490234375 293.17572021484375 5421.21923828125 300.0979309082031 3876.508544921875 321.8504943847656 4022.081787109375 325.251953125 5213.0263671875 328.26959228515625 3890.29150390625 328.6860656738281 3839.82958984375 329.52728271484375 4193.91748046875 330.9376220703125 3637.09765625 331.2251281738281 7137.64208984375 332.4557800292969 4015.846435546875 332.9321594238281 4268.40869140625 334.6114807128906 5344.0859375 336.8277282714844 4714.9990234375 336.8828430175781 5694.02587890625 337.2439270019531 4043.2685546875 337.3283386230469 3983.75927734375 338.12115478515625 4007.214599609375 338.2411193847656 6464.52392578125 338.3498840332031 4893.798828125 339.20758056640625 4077.73291015625 339.27862548828125 4651.68994140625 339.7072448730469 5370.4619140625 339.94659423828125 9370.130859375 340.1423034667969 4119.365234375 340.60833740234375 4362.10400390625 341.0311584472656 4939.1103515625 341.18115234375 4426.8955078125 341.247314453125 15037.0791015625 341.6576232910156 3843.895751953125 341.83306884765625 6308.19775390625 341.9080810546875 3737.614501953125 341.9677734375 3640.950439453125 342.0558166503906 4458.4521484375 342.66912841796875 4579.00439453125 342.8419494628906 4233.29150390625 343.29217529296875 4346.15283203125 343.5378112792969 4144.15673828125 343.7478942871094 4937.5205078125 343.81585693359375 4599.21630859375 344.38677978515625 5072.30029296875 344.8937683105469 4630.81787109375 344.9260559082031 4550.85791015625 344.9899597167969 4185.52734375 345.19830322265625 5190.763671875 345.4720153808594 4872.19580078125 346.1658020019531 4563.59326171875 347.15936279296875 5143.73193359375 347.260498046875 5688.57470703125 347.4957580566406 6540.80419921875 349.2723693847656 5386.48291015625 350.17919921875 4490.7490234375 350.5250244140625 5171.490234375 350.5616149902344 5105.7177734375 351.3321533203125 8131.27880859375 351.6233215332031 4829.29736328125 352.54730224609375 6428.04931640625 352.8471984863281 6070.58935546875 352.9153747558594 6649.35595703125 353.2488708496094 7428.99658203125 353.3694763183594 5113.73828125 353.4554138183594 8800.31640625 353.64044189453125 6322.640625 353.86260986328125 6945.5087890625 353.93096923828125 8297.1171875 354.3334045410156 7455.60693359375 354.3590393066406 7321.19384765625 354.5975036621094 4623.763671875 354.652099609375 6294.73095703125 354.7232666015625 5811.3388671875 354.7745361328125 7929.4775390625 354.81427001953125 8304.2119140625 354.8853454589844 6778.31884765625 355.1128845214844 5444.49169921875 355.1537170410156 5481.34375 355.29608154296875 5795.025390625 355.3514099121094 7855.50048828125 355.41064453125 6156.916015625 355.7024230957031 5437.6455078125 355.7490539550781 4835.568359375 355.96307373046875 6786.322265625 356.0355529785156 5827.4873046875 356.66546630859375 4617.8388671875 356.7281799316406 9163.685546875 356.7920227050781 9524.2822265625 356.8658142089844 9972.1689453125 356.92755126953125 7380.89794921875 357.0072937011719 5155.82763671875 357.2422790527344 6968.48681640625 357.4259033203125 4612.126953125 357.47705078125 6596.83544921875 358.1103515625 4728.62939453125 358.1540222167969 5476.5205078125 358.872314453125 4373.8740234375 359.26104736328125 9576.2216796875 359.3900451660156 7098.28662109375 359.872314453125 6311.947265625 359.9109802246094 6935.818359375 359.9715576171875 6654.4560546875 360.1512145996094 9317.8876953125 360.1986083984375 6943.82666015625 361.28021240234375 7292.080078125 361.9355163574219 5312.8798828125 363.16278076171875 5665.35791015625 364.4970397949219 5228.20654296875 364.52557373046875 4919.66015625 365.2665100097656 6002.24365234375 365.3324279785156 4619.3388671875 365.414794921875 4505.42333984375 365.4516906738281 4604.3271484375 367.2540588378906 4641.92041015625 369.24261474609375 40668.0234375 369.4783630371094 4875.67333984375 369.65606689453125 4871.93896484375 369.8777770996094 4861.90673828125 369.9114685058594 5014.0400390625 370.3257141113281 6015.96875 370.3561096191406 5221.44873046875 371.1851806640625 5890.73095703125 371.2587585449219 195302.46875 371.4329833984375 4531.1748046875 371.71490478515625 5058.11962890625 371.8524475097656 5651.6796875 372.01397705078125 4615.98046875 372.3018798828125 6442.8896484375 372.345947265625 6031.0576171875 372.4084777832031 10061.8583984375 372.4993591308594 14420.2490234375 372.6369323730469 5100.8115234375 372.856689453125 6702.615234375 372.98590087890625 4031.955322265625 373.0109558105469 4158.67333984375 375.03350830078125 5104.69189453125 375.25531005859375 21487.873046875 377.2711486816406 26056.1875 377.3633728027344 5620.37939453125 380.855224609375 5589.251953125 384.0840148925781 5995.74462890625 385.61846923828125 7489.0205078125 385.698486328125 6585.07080078125 385.9420471191406 5517.44140625 385.9685363769531 4715.00634765625 386.21405029296875 7355.0791015625 386.24993896484375 5169.91455078125 386.5597229003906 6131.59326171875 386.598388671875 5517.96484375 386.99639892578125 5946.65087890625 387.0377197265625 8900.0908203125 387.1347961425781 11227.126953125 387.1733703613281 7485.34765625 387.20269775390625 8648.501953125 387.2539367675781 192699.6875 387.4891052246094 5189.66943359375 388.1305847167969 4508.37548828125 388.1727294921875 7272.7685546875 388.19000244140625 6692.7041015625 388.24127197265625 8298.9443359375 388.3556823730469 11739.7578125 388.3986511230469 11673.974609375 388.4474792480469 9043.560546875 388.46929931640625 6595.74267578125 388.5187072753906 9913.8935546875 388.6810607910156 11072.4375 388.72381591796875 12490.0107421875 388.7720642089844 11762.22265625 388.7971496582031 5943.873046875 388.8197937011719 9242.6611328125 388.8445129394531 5569.10302734375 388.8677978515625 8666.4755859375 388.88763427734375 15249.673828125 388.9351806640625 11799.0986328125 388.9817810058594 17423.623046875 389.0264587402344 26360.32421875 389.0729064941406 28265.029296875 389.1182861328125 34646.15234375 389.1443176269531 25103.931640625 389.194091796875 71454.4375 389.21368408203125 95676.6015625 389.2695007324219 4086239.25 389.3344421386719 45186.375 389.3746337890625 37441.5546875 389.4210510253906 34664.765625 389.44744873046875 27740.06640625 389.4913024902344 26056.462890625 389.5367431640625 15423.1103515625 389.5645751953125 10027.806640625 389.5841369628906 13690.2568359375 389.61279296875 8723.6142578125 389.6302185058594 13678.0869140625 389.6767272949219 11224.1181640625 389.7025451660156 7855.63916015625 389.7232666015625 10085.58984375 389.8398132324219 16129.794921875 389.88482666015625 11250.9052734375 390.05157470703125 10995.52734375 390.1177673339844 13542.09765625 390.1658935546875 9327.7734375 390.8190612792969 7039.54541015625 390.8643493652344 6054.60888671875 391.31646728515625 4562.5859375 391.3525390625 7337.44140625 391.45220947265625 11255.00390625 392.9001770019531 10953.8994140625 392.9884033203125 9785.359375 403.379638671875 8271.98828125 404.888427734375 6170.0625 404.95257568359375 5629.439453125 404.98809814453125 9008.3427734375 405.25775146484375 5604.45947265625 406.47613525390625 10054.43359375 406.6495666503906 11929.724609375 406.69366455078125 12695.5048828125 406.744140625 9531.9111328125 406.84197998046875 8670.123046875 406.8650817871094 6370.72021484375 406.91845703125 8782.9228515625 406.966552734375 8108.2236328125 406.9877624511719 10218.3427734375 407.01953125 18318.6953125 407.0677795410156 22189.189453125 407.11517333984375 28492.861328125 407.1453552246094 24417.14453125 407.2796325683594 3453062.0 407.3519287109375 38666.02734375 407.38421630859375 23854.662109375 407.4383544921875 21442.046875 407.4669189453125 19304.826171875 407.5153503417969 19201.8984375 407.6617431640625 8170.599609375 407.71173095703125 7486.68798828125 407.73822021484375 8076.20263671875 408.11724853515625 10335.2724609375 408.18646240234375 12192.5419921875 408.2371520996094 7421.6396484375 408.2735595703125 8656.3203125 409.0997314453125 4224.03076171875 409.13568115234375 6037.41650390625 409.44610595703125 4679.9267578125 409.51873779296875 8552.5439453125 409.61614990234375 9453.125 410.1445617675781 6177.2841796875 411.2312927246094 5444.83447265625 411.265380859375 5176.6572265625 411.9529113769531 6160.283203125 412.01324462890625 5337.30712890625 412.34783935546875 4154.71142578125 413.42694091796875 5567.5498046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677076 PEPMASS=815.56488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677076 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677076 SCANS=1112 220.41929626464844 3194.135986328125 232.805908203125 3251.895751953125 251.09576416015625 5113.7138671875 255.9907684326172 3544.24658203125 262.48260498046875 3371.795166015625 284.6961364746094 3745.119140625 297.482666015625 4470.41552734375 339.9418029785156 6711.39111328125 343.9505615234375 5447.20458984375 348.9393310546875 3564.451904296875 378.4892578125 3606.153076171875 387.76617431640625 3406.564208984375 418.4266662597656 4179.9521484375 571.6118774414062 6374.6572265625 599.662841796875 3530.371337890625 663.8657836914062 9568.8232421875 663.9366455078125 10190.4482421875 664.2432250976562 14558.5244140625 674.1578979492188 12793.3203125 738.7340087890625 3521.529541015625 779.691650390625 3929.740234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677077 PEPMASS=837.545837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677077 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677077 SCANS=1115 278.2727966308594 3480.49951171875 320.2630920410156 3637.18115234375 322.6443176269531 5023.0302734375 329.2480163574219 10648.28125 339.9040832519531 6933.080078125 348.977294921875 4366.29150390625 357.239501953125 6093.9375 377.20904541015625 7726.33984375 379.22265625 11948.59765625 381.2396545410156 9205.6982421875 393.2403869628906 6109.21875 407.2788391113281 24144.31640625 411.1673278808594 8640.6435546875 411.1888122558594 9307.15234375 411.251220703125 375450.875 411.31854248046875 8591.13671875 411.4156799316406 5667.8291015625 429.1693115234375 15037.9501953125 429.2612609863281 536019.0 429.332275390625 15619.8369140625 429.4344177246094 8830.0244140625 474.9906921386719 5082.22021484375 507.07464599609375 3975.1396484375 571.6199951171875 9692.0029296875 572.441162109375 3770.080078125 576.580810546875 3826.033935546875 630.1915893554688 4206.9501953125 663.883544921875 5130.0185546875 663.960205078125 10157.7275390625 664.1295776367188 14071.2646484375 674.1624145507812 9340.5107421875 828.3236083984375 4764.0859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677078 PEPMASS=407.279541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677078 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677078 SCANS=1456 143.6276397705078 3104.12548828125 157.28213500976562 3938.547607421875 158.3278045654297 3555.919677734375 165.9464569091797 10551.5654296875 165.974365234375 5120.70458984375 167.10609436035156 4494.67041015625 176.23179626464844 4537.69140625 177.1623077392578 3614.2294921875 190.78146362304688 3184.64697265625 190.79417419433594 3316.42529296875 190.85586547851562 13822.3134765625 190.88858032226562 6939.25390625 199.69094848632812 3380.341796875 219.5929412841797 3626.905029296875 228.11314392089844 3666.80419921875 241.16213989257812 5340.91064453125 243.04275512695312 3688.09716796875 243.17352294921875 4380.68359375 263.7676086425781 5523.43310546875 293.17364501953125 8169.6123046875 324.599609375 3850.69873046875 325.25262451171875 4599.89208984375 329.24786376953125 5690.9169921875 331.22723388671875 7454.44921875 333.3881530761719 4632.47509765625 338.3388366699219 4006.864501953125 339.32745361328125 3654.591552734375 340.5909423828125 6034.12841796875 341.248291015625 19984.61328125 341.5321350097656 4077.163818359375 342.2325744628906 4348.67919921875 344.7642517089844 3178.605712890625 344.7978820800781 4210.69921875 345.114990234375 4166.37255859375 345.15618896484375 4363.14306640625 346.9851379394531 3888.564697265625 347.7725524902344 5634.201171875 347.99444580078125 4526.73095703125 348.8798828125 3903.681884765625 349.2341613769531 4329.98974609375 350.60540771484375 5221.89013671875 351.87286376953125 3918.431640625 352.3923645019531 3934.855712890625 352.53314208984375 4332.06201171875 352.90301513671875 8325.3701171875 353.1768493652344 6800.48046875 353.2487487792969 20721.005859375 353.4505310058594 4327.73193359375 354.0109558105469 5738.2001953125 354.1632385253906 5762.9580078125 354.21942138671875 6913.27392578125 354.2702941894531 3477.654052734375 354.3131408691406 4537.29736328125 354.3722839355469 4079.95068359375 354.4681091308594 8086.07958984375 354.53497314453125 5027.86474609375 354.72027587890625 4702.88134765625 354.77496337890625 4723.7138671875 354.8202209472656 4911.14306640625 354.8917236328125 5560.8701171875 355.42047119140625 4850.30859375 355.5354919433594 6230.04541015625 355.57696533203125 7646.03271484375 355.6612243652344 5304.654296875 355.7024230957031 4109.3330078125 355.7452697753906 4340.98974609375 355.78472900390625 3957.395263671875 355.8584289550781 4245.43310546875 355.93707275390625 4210.29638671875 355.9893493652344 6689.6259765625 356.0942077636719 6294.1767578125 356.1673583984375 7440.69677734375 356.5549621582031 5146.53955078125 356.7289123535156 3990.72021484375 357.1062316894531 5239.40283203125 357.14593505859375 6512.9365234375 357.2373962402344 7159.7578125 357.3094787597656 5782.451171875 357.34954833984375 6086.0517578125 357.63909912109375 6944.4130859375 357.6916198730469 5072.64013671875 358.05413818359375 5569.10302734375 358.1343994140625 6410.0908203125 358.37908935546875 4732.28759765625 358.50201416015625 4664.57373046875 358.71624755859375 4409.09375 359.1212463378906 6685.21728515625 359.162353515625 6193.228515625 359.2601318359375 20097.396484375 359.4494323730469 4041.58740234375 359.8787536621094 4162.9521484375 359.9626770019531 3993.801025390625 360.018798828125 5734.57666015625 360.0594177246094 5968.49365234375 360.229736328125 7774.5048828125 360.422119140625 4671.25927734375 360.47149658203125 4601.84326171875 360.613037109375 5863.39892578125 360.6650085449219 4214.27978515625 360.70562744140625 4289.3173828125 360.7563171386719 6220.67529296875 360.8327331542969 6323.23388671875 361.17254638671875 5021.26513671875 361.2291564941406 4453.3173828125 361.3123779296875 5541.7685546875 361.5919494628906 5960.03662109375 361.93035888671875 5044.86083984375 362.19586181640625 4142.51025390625 362.27667236328125 3842.00146484375 362.3846130371094 4662.00732421875 362.8121337890625 5060.93896484375 363.6468811035156 6796.34130859375 363.7090148925781 4193.4267578125 364.44061279296875 4277.92138671875 364.5175476074219 4882.6357421875 364.58990478515625 6222.431640625 364.7399597167969 5293.21142578125 364.834228515625 6103.92138671875 365.117431640625 4682.98388671875 365.1681823730469 6398.044921875 365.2462158203125 4388.712890625 365.3399963378906 5785.9921875 365.745361328125 4005.701904296875 365.8456115722656 4851.95458984375 365.894287109375 3533.34814453125 366.1996154785156 4745.71728515625 366.59619140625 3904.311279296875 367.46136474609375 4276.31103515625 369.24285888671875 58451.6015625 369.5042724609375 4396.00732421875 369.555419921875 6344.896484375 369.64892578125 3910.62060546875 371.25909423828125 234686.234375 371.316650390625 4057.240966796875 371.7951965332031 4033.1318359375 371.8209533691406 3824.37255859375 372.6129150390625 5329.41015625 375.2552185058594 32519.505859375 375.9202575683594 4809.58544921875 377.2698669433594 36419.89453125 380.8096008300781 4333.91845703125 382.6520690917969 5094.62451171875 384.244873046875 4511.9638671875 384.5686340332031 5455.9970703125 384.7402648925781 5877.689453125 385.6432189941406 5228.05615234375 385.723388671875 7351.95068359375 386.69580078125 6290.8466796875 386.9270935058594 7126.4970703125 386.9644775390625 5254.54052734375 387.08636474609375 9160.6533203125 387.1313171386719 10128.0341796875 387.1684875488281 7159.20703125 387.2540588378906 239958.65625 387.5680236816406 7573.6376953125 387.7536926269531 8236.751953125 387.9150085449219 9336.9775390625 388.2176818847656 8410.705078125 388.26043701171875 6691.44384765625 388.309814453125 13900.021484375 388.34918212890625 6245.513671875 388.38128662109375 10407.81640625 388.42901611328125 11995.1845703125 388.4686584472656 18622.265625 388.5097351074219 5032.33544921875 388.54241943359375 9318.00390625 388.5865478515625 8120.6083984375 388.6134948730469 5661.8349609375 388.6332702636719 11400.1533203125 388.6802062988281 7604.705078125 388.70233154296875 9719.1435546875 388.7498779296875 9226.830078125 388.77349853515625 12579.8779296875 388.7944030761719 12808.216796875 388.84124755859375 10629.2353515625 388.88751220703125 15043.5517578125 388.9342346191406 19994.341796875 388.98040771484375 14999.015625 389.0090026855469 13905.1259765625 389.026611328125 25855.607421875 389.072998046875 29232.705078125 389.1211853027344 37217.10546875 389.14788818359375 57050.7421875 389.19390869140625 107520.8203125 389.2119445800781 141044.90625 389.26983642578125 4850065.0 389.3313903808594 88726.765625 389.3724060058594 88838.3828125 389.4185485839844 51434.52734375 389.44525146484375 32923.3046875 389.48968505859375 29235.30859375 389.5361022949219 22358.123046875 389.56396484375 11912.615234375 389.58514404296875 16728.283203125 389.6097717285156 10954.1171875 389.63372802734375 15216.806640625 389.652099609375 10482.748046875 389.67645263671875 14427.5556640625 389.7010498046875 10307.5263671875 389.72637939453125 8662.8486328125 389.74676513671875 11538.9404296875 389.7928161621094 11907.9404296875 389.9156799316406 4826.29541015625 389.934326171875 9584.2783203125 389.9774169921875 9763.7666015625 390.0078125 5571.734375 390.0267333984375 5983.54150390625 390.0946044921875 13460.5244140625 390.1445007324219 7116.05859375 390.1877746582031 12484.6328125 390.23529052734375 12726.2109375 390.26812744140625 11328.9228515625 390.3063049316406 8270.515625 390.4026794433594 4643.51025390625 390.4235534667969 6518.94287109375 390.48828125 4772.490234375 390.6097717285156 7254.4033203125 390.82159423828125 7213.0439453125 390.8617248535156 6313.20361328125 390.96405029296875 4544.4033203125 391.0072021484375 9877.951171875 391.04852294921875 7718.3935546875 391.31494140625 5392.30810546875 391.355224609375 9083.03125 391.4015197753906 6095.22216796875 391.45489501953125 12217.5 391.48291015625 10018.8720703125 391.572509765625 5825.86962890625 391.6100769042969 7960.59521484375 391.66448974609375 7743.158203125 391.6955871582031 5718.06787109375 392.7942810058594 4716.11376953125 392.82745361328125 5240.78662109375 392.8826599121094 5391.7099609375 392.97821044921875 5526.6884765625 394.0267333984375 5229.9736328125 396.123291015625 7456.220703125 399.0056457519531 4933.05126953125 400.4828796386719 4286.8759765625 400.5472412109375 3855.386474609375 403.2088928222656 5513.25732421875 407.01593017578125 4124.6357421875 407.1498107910156 4078.427001953125 407.2801208496094 108386.0 408.28240966796875 7951.06787109375 408.57586669921875 4799.5927734375 408.696044921875 4388.81787109375 409.6789245605469 5470.25146484375 410.6410827636719 7068.22021484375 410.6943359375 7572.10400390625 411.27886962890625 4294.83056640625 412.140625 4534.28173828125 413.07598876953125 5851.935546875 413.21295166015625 5177.1328125 413.32464599609375 3916.36279296875 414.17999267578125 3839.323486328125 414.388671875 4289.98388671875 415.0130615234375 5445.87646484375 415.0594177246094 6286.42138671875 415.82958984375 5291.21142578125 415.9443664550781 6265.81494140625 416.33404541015625 6186.44482421875 416.5163879394531 5232.85791015625 416.5986328125 6024.66748046875 416.7127990722656 4144.99560546875 416.9369201660156 4394.50048828125 417.6644592285156 7113.78515625 417.7476501464844 7360.0390625 418.79278564453125 4181.935546875 419.6796569824219 3645.986328125 419.802978515625 4631.65478515625 419.9002685546875 3788.81201171875 419.9729309082031 4968.0810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677079 PEPMASS=815.56604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677079 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677079 SCANS=1454 214.65771484375 3366.850341796875 226.10374450683594 3281.357666015625 226.1880645751953 3455.070556640625 258.568115234375 3661.265380859375 271.52911376953125 3378.30712890625 292.11505126953125 4330.216796875 294.8706970214844 4414.8994140625 325.8558044433594 4288.078125 340.612060546875 4956.373046875 352.90362548828125 4851.0439453125 361.4882507324219 3559.707275390625 365.0176696777344 4076.2685546875 393.7607421875 3828.77490234375 446.75689697265625 3973.8505859375 468.90472412109375 6996.66357421875 474.93511962890625 4836.27099609375 480.3307800292969 9477.5244140625 642.76904296875 4392.05908203125 663.5404663085938 16496.4140625 663.8209228515625 5183.68212890625 675.2348022460938 11207.9482421875 691.6720581054688 8940.0751953125 744.4639892578125 3888.288330078125 812.0382080078125 3701.66455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677080 PEPMASS=837.547058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/MuricholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=MuricholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-JDDNAIEOSA-N PUBMED=119473.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677080 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677080 SCANS=1460 274.7096862792969 3523.55322265625 286.79193115234375 3784.145751953125 287.1613464355469 13468.87109375 289.1797790527344 5367.73095703125 303.1708679199219 3364.888916015625 315.2322998046875 10441.4677734375 317.1687316894531 5617.7158203125 319.7803955078125 3722.771240234375 327.2588806152344 3809.586181640625 328.2084655761719 3518.39013671875 329.2483825683594 73174.5234375 331.2646789550781 5987.87353515625 339.232666015625 4488.6318359375 340.62255859375 7538.1005859375 341.2478942871094 12723.2919921875 344.5123596191406 6523.53125 345.7481994628906 4204.59033203125 349.2152404785156 4250.50537109375 351.2345886230469 5818.55859375 353.2449645996094 8902.8369140625 353.4958190917969 3901.375244140625 354.4415588378906 4313.0517578125 357.2433776855469 44864.11328125 357.9871826171875 3810.12255859375 359.25897216796875 32018.533203125 360.280517578125 4246.5068359375 362.1242980957031 4538.27392578125 363.7650451660156 5232.48095703125 364.5435485839844 3708.839599609375 364.58514404296875 3281.340576171875 364.6272277832031 4032.07421875 365.9700622558594 3700.416015625 369.2376708984375 6591.67333984375 370.9989318847656 3669.6650390625 371.2582092285156 35730.63671875 373.55908203125 3598.32666015625 374.1390380859375 5106.43603515625 374.2902526855469 4813.31298828125 374.7125244140625 4555.138671875 375.19500732421875 30426.79296875 375.25457763671875 3690.294677734375 375.9646911621094 4248.32373046875 376.0171203613281 4209.1611328125 376.0649108886719 5740.02880859375 376.15301513671875 5302.9208984375 376.5169982910156 3735.9931640625 376.9419860839844 5001.65087890625 376.9703369140625 4539.46142578125 377.2093200683594 66630.578125 377.2956848144531 5637.615234375 377.429443359375 4149.5048828125 377.4742736816406 3630.475341796875 377.7431945800781 3684.30712890625 377.87481689453125 7477.36962890625 377.9500427246094 4622.025390625 378.11639404296875 6290.63134765625 378.2842712402344 3418.093505859375 378.64227294921875 5811.142578125 378.67608642578125 5662.919921875 378.6951904296875 5652.18115234375 378.78875732421875 7357.56787109375 378.81488037109375 7278.10009765625 378.9081726074219 6766.9453125 379.22491455078125 100794.9921875 379.5243835449219 5825.44091796875 379.6032409667969 5616.419921875 379.681396484375 6848.21923828125 379.7289123535156 7700.322265625 379.7805480957031 4261.58935546875 380.46630859375 5381.4599609375 381.15289306640625 3701.108642578125 381.2406005859375 80910.8203125 382.7686462402344 6259.21484375 382.8530578613281 5568.96923828125 382.9309387207031 6979.9111328125 383.0036315917969 5272.435546875 383.2550354003906 12176.478515625 383.6423645019531 5062.93017578125 383.6891784667969 3608.546875 383.9114074707031 3763.0302734375 384.2606201171875 4189.83447265625 384.6206970214844 4048.375732421875 384.68914794921875 3846.852294921875 384.7711181640625 5080.76953125 386.305419921875 4490.13671875 386.57257080078125 4791.361328125 387.3150634765625 4875.0625 387.819580078125 3959.176025390625 389.0971374511719 4673.083984375 389.27423095703125 8013.68212890625 389.98712158203125 4295.5400390625 390.890625 5662.3369140625 391.2254943847656 47563.6484375 391.8070373535156 5814.7529296875 393.2403259277344 65639.828125 393.9072265625 4856.82568359375 394.2386169433594 11422.0595703125 394.4452819824219 7255.6328125 394.69085693359375 5420.33935546875 394.7369384765625 4920.3232421875 395.5250549316406 4484.77587890625 395.6686706542969 6410.77490234375 395.69830322265625 6648.31787109375 396.5409851074219 6372.9921875 396.6620178222656 5144.80029296875 397.23553466796875 7857.11669921875 397.7560729980469 4714.73193359375 399.2500305175781 5373.009765625 405.0001525878906 4832.15478515625 406.7784423828125 5023.4775390625 407.22125244140625 61636.99609375 407.2802734375 239746.828125 408.6529846191406 4552.50927734375 409.2353210449219 23100.537109375 410.8645935058594 7689.0400390625 410.88714599609375 8416.6337890625 410.99176025390625 7771.66796875 411.01409912109375 10550.5458984375 411.0393371582031 16438.662109375 411.0885925292969 20965.197265625 411.1189270019531 22396.759765625 411.1679382324219 54136.66015625 411.18798828125 65126.9921875 411.25164794921875 2758697.5 411.3634948730469 38308.4453125 411.4182434082031 22665.103515625 411.4411926269531 26863.87109375 411.490966796875 17120.859375 411.5447082519531 8936.03125 411.569091796875 12228.34375 411.6186828613281 12967.541015625 411.80181884765625 6585.33984375 411.84368896484375 7000.0537109375 411.9425048828125 7186.490234375 411.967529296875 3894.19580078125 412.40325927734375 5819.09423828125 413.6149597167969 6723.46875 414.1035461425781 4165.61279296875 415.17315673828125 4501.189453125 425.16082763671875 5202.91650390625 426.2817687988281 6342.31201171875 426.7853088378906 6802.16064453125 427.2680358886719 5590.951171875 427.314208984375 4066.440185546875 428.1712341308594 7778.1455078125 428.2286376953125 8477.1484375 428.4668884277344 9736.625 428.55206298828125 10791.3193359375 428.84478759765625 17128.50390625 428.9508056640625 23819.919921875 429.0007019042969 12031.1640625 429.0856628417969 34799.5078125 429.1385498046875 40225.26953125 429.17022705078125 75809.625 429.2616882324219 3775196.5 429.3387451171875 59917.26953125 429.3795471191406 64928.91015625 429.4342956542969 38813.81640625 429.4529724121094 24513.884765625 429.515625 18332.880859375 429.5335998535156 9940.01953125 429.5663146972656 10924.109375 429.59716796875 18084.97265625 429.70318603515625 13399.7548828125 429.8413391113281 10210.958984375 429.9490051269531 8941.5341796875 429.9957580566406 10912.5615234375 430.65008544921875 5605.25927734375 432.438720703125 4822.40380859375 433.56280517578125 4329.4033203125 433.59259033203125 4362.3203125 448.3517761230469 7248.166015625 448.4343566894531 6313.4169921875 448.59161376953125 10747.80078125 448.6517028808594 12008.205078125 450.00018310546875 4376.6396484375 451.5303955078125 6404.72900390625 451.6147766113281 7434.97216796875 451.6870422363281 4912.6748046875 454.2538757324219 7177.64599609375 454.8280334472656 4401.7158203125 454.9341735839844 4588.00439453125 455.6131286621094 5198.431640625 455.76568603515625 4634.2314453125 461.13580322265625 4498.560546875 461.8557434082031 4800.8427734375 463.07177734375 5815.60595703125 463.1617126464844 5792.18310546875 464.9029235839844 5523.86865234375 466.2705383300781 5793.52197265625 466.3625183105469 6216.20458984375 467.3006896972656 9473.3564453125 467.3904113769531 9023.7802734375 468.4399108886719 5491.5673828125 468.57952880859375 9383.640625 468.6704406738281 12838.2744140625 468.8008728027344 8727.84375 469.09130859375 6279.55078125 469.1741027832031 6796.62060546875 469.431640625 4681.73681640625 469.527587890625 5137.48974609375 469.9331970214844 6382.6787109375 470.5478515625 5384.06494140625 470.6151428222656 7742.3095703125 470.71331787109375 6439.13818359375 471.0018005371094 6313.6357421875 471.120361328125 5989.90771484375 471.1683349609375 5578.0107421875 471.3205261230469 5930.19775390625 472.2677917480469 5079.43505859375 472.43853759765625 7138.80517578125 472.83953857421875 4816.80859375 472.9375 5258.03173828125 473.2876892089844 8986.09765625 473.64202880859375 5000.39990234375 473.9779052734375 4614.34326171875 474.412109375 5187.5537109375 474.4633483886719 5055.97998046875 474.7832946777344 4854.423828125 474.8779296875 4662.26318359375 475.04278564453125 5202.14404296875 480.2837219238281 8872.0380859375 483.63018798828125 5318.64306640625 489.2227478027344 6478.662109375 490.62188720703125 6113.9892578125 492.2297668457031 5932.42333984375 493.2056884765625 5527.8330078125 493.3559875488281 5789.91357421875 571.5661010742188 6368.4521484375 607.8114624023438 4725.20458984375 663.7286987304688 16680.30859375 663.8851928710938 9182.736328125 669.2647094726562 5257.6025390625 675.2496948242188 11829.2099609375 728.0037841796875 4460.66259765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677081 PEPMASS=271.060913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/naringenin_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=naringenin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=439246.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677081 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677081 SCANS=766 61.77277755737305 37513.48828125 65.00360870361328 307938.5625 66.06974792480469 37142.14453125 69.35980224609375 44597.140625 81.57423400878906 41822.984375 82.91555786132812 46624.08984375 83.01390838623047 106562.4140625 83.70281219482422 36142.953125 85.29273986816406 50272.234375 88.0106201171875 45230.515625 89.92742919921875 49326.265625 92.27754211425781 50248.70703125 93.02326965332031 53464.14453125 93.03498840332031 1157406.875 94.3113784790039 37972.41015625 94.87810516357422 48169.57421875 97.03865814208984 49201.6875 97.2232666015625 39612.09375 101.77674102783203 40968.10546875 107.01420593261719 2312582.0 112.40770721435547 44089.890625 119.05066680908203 1626925.75 125.02485656738281 1175420.125 129.24502563476562 41016.89453125 136.1927490234375 40821.47265625 139.9678955078125 42509.16796875 145.03001403808594 152559.390625 148.593017578125 44856.3046875 150.8957977294922 60687.421875 150.90084838867188 69231.1171875 150.90707397460938 60414.84765625 150.91229248046875 74088.0546875 150.9231719970703 141139.765625 150.93447875976562 106974.7890625 150.94015502929688 127157.1015625 150.94619750976562 108988.6796875 150.95172119140625 131337.578125 150.9571533203125 150173.203125 150.96322631835938 151146.546875 150.9681396484375 238651.890625 150.97909545898438 272926.875 150.98545837402344 105172.96875 151.00401306152344 39503148.0 151.02447509765625 206563.171875 151.03082275390625 172735.28125 151.03518676757812 235739.046875 151.0414276123047 166147.015625 151.0468292236328 162255.609375 151.05291748046875 119089.6484375 151.05770874023438 161767.6875 151.06399536132812 102685.90625 151.0692901611328 121273.140625 151.0748748779297 92342.84375 151.08023071289062 109312.53125 151.08656311035156 72947.2265625 151.0920867919922 69504.7578125 151.0970001220703 105236.0703125 151.1417236328125 73901.6953125 165.01954650878906 1868438.75 173.41372680664062 45435.51953125 177.01963806152344 7456682.5 192.128173828125 35029.953125 192.70765686035156 54775.51953125 193.6853790283203 43113.33203125 199.3463897705078 42740.26953125 200.25387573242188 66411.375 210.62086486816406 48044.58984375 227.07139587402344 490102.90625 236.2261505126953 49777.390625 241.32066345214844 40918.55859375 246.5882568359375 47423.46484375 253.04959106445312 105313.96875 271.06182861328125 231231.421875 283.8421630859375 70359.9765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677082 PEPMASS=271.060883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/naringenin_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=naringenin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=439246.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677082 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677082 SCANS=960 63.02424621582031 12060.994140625 63.53999328613281 5480.20361328125 65.00354766845703 72206.21875 65.74688720703125 4922.009765625 68.33892059326172 6180.1923828125 69.75218963623047 4674.08251953125 69.75481414794922 9010.740234375 69.77632904052734 5737.39013671875 78.92540740966797 6883.8056640625 80.06248474121094 4776.701171875 80.06527709960938 5681.900390625 83.01397705078125 35089.375 88.2911605834961 6025.2119140625 92.87488555908203 7738.15478515625 93.03497314453125 319339.5 107.01419067382812 649452.4375 109.03101348876953 6653.3681640625 114.70140838623047 7014.07861328125 117.8245620727539 5402.34423828125 119.05067443847656 471155.6875 122.3436279296875 5724.79052734375 124.05480194091797 5992.44921875 125.02484893798828 269592.40625 133.7253875732422 6083.64208984375 135.23312377929688 6217.966796875 143.04896545410156 10261.9287109375 145.0298309326172 49007.09375 150.761474609375 6647.82275390625 150.76629638671875 8887.724609375 150.79010009765625 6498.263671875 150.7943115234375 10751.298828125 150.8069610595703 6271.52783203125 150.81117248535156 10072.865234375 150.8232421875 9046.4658203125 150.82891845703125 8542.10546875 150.83363342285156 13893.3173828125 150.8395233154297 10536.857421875 150.8450469970703 12232.484375 150.8505859375 14065.05859375 150.86151123046875 15426.9267578125 150.86810302734375 12635.54296875 150.87283325195312 15772.9169921875 150.8786163330078 16206.017578125 150.884521484375 16167.8740234375 150.889892578125 15754.833984375 150.89566040039062 17633.166015625 150.9009552001953 19378.21484375 150.90692138671875 20181.076171875 150.91221618652344 21595.10546875 150.9179229736328 23905.087890625 150.92359924316406 23147.671875 150.92916870117188 26063.603515625 150.93472290039062 29764.30859375 150.94044494628906 28451.783203125 150.9464111328125 30684.923828125 150.9513397216797 39850.265625 150.9573516845703 40789.6953125 150.9629364013672 43307.21875 150.96820068359375 55075.3359375 150.97454833984375 54352.9609375 150.9791717529297 59641.38671875 150.98495483398438 37549.3359375 151.0039825439453 10328498.0 151.0249786376953 50569.68359375 151.02955627441406 58659.06640625 151.03585815429688 47452.38671875 151.04116821289062 48742.91015625 151.04669189453125 43099.79296875 151.052490234375 39126.45703125 151.05833435058594 30417.783203125 151.0635223388672 34407.03515625 151.06910705566406 35373.578125 151.07492065429688 27456.6484375 151.08065795898438 23836.580078125 151.08641052246094 21396.83984375 151.09144592285156 27411.21484375 151.0978546142578 17775.236328125 151.1026611328125 22258.421875 151.1137237548828 26087.95703125 151.1201934814453 13962.2783203125 151.12521362304688 17928.814453125 151.13150024414062 12614.9130859375 151.1364288330078 15296.6025390625 151.1429443359375 11157.2431640625 151.14784240722656 15337.4248046875 151.15322875976562 13983.5068359375 151.1594696044922 10165.93359375 151.16482543945312 11114.3837890625 151.17030334472656 11240.1064453125 151.1830596923828 7456.9326171875 151.1869354248047 11137.5234375 151.19891357421875 7874.8056640625 151.2038116455078 11320.6591796875 151.21485900878906 12506.3623046875 151.2431182861328 11290.796875 165.01962280273438 553250.625 166.6246337890625 5951.6728515625 177.01962280273438 1957085.75 177.05235290527344 8835.740234375 185.06100463867188 14887.884765625 198.14111328125 8731.677734375 227.07151794433594 170846.6875 229.0513153076172 14549.2490234375 250.62799072265625 5692.54638671875 253.05003356933594 24061.42578125 262.80828857421875 6614.59765625 268.6441345214844 6370.021484375 271.06146240234375 1536300.375 283.84393310546875 11845.328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677083 PEPMASS=122.024712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/NicotinicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=NicotinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677083 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677083 SCANS=114 58.07609558105469 3302.46630859375 59.710636138916016 3420.86767578125 61.77944564819336 4813.24169921875 71.58843994140625 3452.330322265625 73.71176147460938 11200.7216796875 73.71732330322266 4878.82275390625 78.0351333618164 58418.2578125 82.15418243408203 3335.28466796875 86.40696716308594 3381.084716796875 88.99108123779297 3386.72021484375 89.73031616210938 3769.91455078125 93.0867691040039 3595.713623046875 100.91232299804688 4057.688720703125 103.52284240722656 3013.16650390625 104.87776947021484 3768.845458984375 116.88738250732422 3300.762939453125 116.89430236816406 3521.6396484375 118.46914672851562 3346.161865234375 123.63404083251953 3118.6767578125 127.48028564453125 3756.48681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677084 PEPMASS=267.037964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/NicotinicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=NicotinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677084 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677084 SCANS=116 66.96478271484375 4289.7939453125 73.74778747558594 5842.345703125 73.75383758544922 6911.7587890625 73.76107788085938 4455.3994140625 73.76622772216797 5283.638671875 88.58362579345703 3230.8515625 95.27651977539062 4066.121337890625 114.92021942138672 3570.3046875 120.34844207763672 3836.95263671875 122.02483367919922 133296.9375 139.25218200683594 4149.35791015625 141.0964813232422 3853.62353515625 141.6255645751953 3201.8994140625 141.6374969482422 4105.44677734375 142.38922119140625 3602.488037109375 152.80035400390625 3837.61962890625 165.9462127685547 11070.2080078125 165.96998596191406 6384.56982421875 198.53927612304688 4668.60888671875 224.64370727539062 3532.386474609375 269.13775634765625 4217.0927734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677085 PEPMASS=122.024948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/NicotinicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=NicotinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677085 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677085 SCANS=122 50.35009002685547 2919.625244140625 53.05952453613281 3183.818603515625 54.303070068359375 3369.338134765625 57.84321212768555 3506.544677734375 60.8145637512207 3153.412353515625 61.52873229980469 3267.174560546875 62.65129852294922 3440.84619140625 68.42898559570312 3419.91796875 73.7513427734375 4799.88720703125 73.75688934326172 3440.578125 73.76467895507812 5092.8310546875 73.77324676513672 5401.44140625 73.77997589111328 9029.8759765625 78.02867889404297 3071.794921875 78.0352783203125 173658.796875 82.27946472167969 3275.5703125 84.3258285522461 4018.188720703125 86.7469253540039 3385.4287109375 88.78978729248047 3203.884765625 106.29581451416016 3529.880126953125 109.62700653076172 3722.697021484375 111.16666412353516 4236.1220703125 113.2310562133789 4637.9765625 114.98359680175781 4180.49365234375 115.2160873413086 4044.242431640625 124.99708557128906 4306.63671875 128.6331329345703 3360.611572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677086 PEPMASS=267.038452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/NicotinicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=NicotinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677086 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677086 SCANS=118 73.72201538085938 4179.689453125 73.74383544921875 8395.7138671875 76.25354766845703 4344.0078125 76.74471282958984 3870.7109375 78.0022964477539 4007.1025390625 78.03517150878906 11032.7138671875 82.10404968261719 3047.1767578125 113.82559967041016 3543.947998046875 115.17550659179688 3128.573974609375 121.66226196289062 3862.161376953125 122.00355529785156 4871.67578125 122.02500915527344 530467.8125 122.03636169433594 15351.2265625 122.04231262207031 8359.8037109375 122.05109405517578 9355.9072265625 122.9649887084961 3643.494140625 148.26513671875 4121.533203125 158.4025115966797 3402.3212890625 162.0175323486328 5549.029296875 165.9190673828125 9710.6669921875 174.66262817382812 3609.641845703125 201.37559509277344 3781.12158203125 201.5514678955078 3568.4052734375 215.45321655273438 4273.25390625 239.28822326660156 4499.2412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677087 PEPMASS=163.038574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/o_coumaric_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_coumaric acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C=CC(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=637540.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677087 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677087 SCANS=601 53.363868713378906 4063.062255859375 54.72958755493164 4325.09765625 54.73966979980469 5002.34619140625 54.741703033447266 3236.18310546875 54.74394607543945 6157.32177734375 54.746421813964844 4262.416015625 54.76405334472656 2983.104736328125 54.786521911621094 3890.81591796875 60.22041320800781 3995.737548828125 61.92121505737305 3910.27001953125 70.3117446899414 3338.994140625 70.3142318725586 3739.5966796875 71.97236633300781 3723.5556640625 77.81168365478516 3811.94677734375 84.58972930908203 3968.0546875 108.59566497802734 4017.801513671875 109.26567840576172 3707.5810546875 109.76538848876953 4322.99609375 111.61846923828125 3362.085693359375 113.23555755615234 3912.718505859375 114.8261947631836 6409.77587890625 115.18905639648438 3417.160400390625 115.30879211425781 3982.5634765625 115.38397216796875 3664.86181640625 115.65876770019531 7437.44921875 115.66874694824219 16910.109375 116.01957702636719 5304.9287109375 116.3854751586914 4439.11376953125 118.65630340576172 5091.18017578125 118.67454528808594 24560.810546875 118.68792724609375 8428.173828125 118.94184112548828 6323.68408203125 118.94471740722656 3275.528076171875 118.9811019897461 5063.23388671875 118.98493957519531 4911.564453125 118.98845672607422 8607.4619140625 118.99315643310547 6872.794921875 118.99614715576172 7671.27783203125 119.01624298095703 12220.8505859375 119.02372741699219 18955.806640625 119.0282211303711 11048.767578125 119.03176879882812 16864.166015625 119.04924774169922 2509192.25 119.06288146972656 27778.283203125 119.07085418701172 17680.796875 119.07524871826172 10176.599609375 119.0789794921875 12418.27734375 119.09484100341797 6820.67578125 119.0984878540039 10017.2724609375 119.11054992675781 7347.03369140625 119.11399841308594 5290.197265625 119.13460540771484 4930.19580078125 119.13700866699219 4237.19580078125 119.16515350341797 7177.720703125 119.42156982421875 15305.2197265625 119.43215942382812 20552.6875 119.82369995117188 5644.53662109375 122.1949234008789 10832.2890625 122.5765151977539 10639.859375 122.58696746826172 13430.0498046875 122.5974349975586 6408.47998046875 122.96510314941406 3770.069091796875 122.97138214111328 5777.63525390625 122.9818344116211 4859.07275390625 122.98809814453125 5177.23193359375 123.32172393798828 3866.424560546875 123.51426696777344 6134.9990234375 125.7286605834961 3545.353515625 150.26222229003906 3545.08984375 164.55758666992188 3455.253662109375 169.0658416748047 3874.1640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677088 PEPMASS=163.038513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/o_coumaric_urina_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=o_coumaric acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C=CC(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=637540.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677088 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677088 SCANS=717 53.619022369384766 3261.017578125 54.19915771484375 3679.80029296875 54.20294952392578 4794.86865234375 54.21043395996094 4822.07958984375 54.21967315673828 5920.54052734375 54.243499755859375 4010.502197265625 54.26630783081055 4477.55712890625 54.28992462158203 3472.906494140625 57.71919250488281 3201.34130859375 66.82227325439453 3173.779541015625 67.99890899658203 4073.217041015625 69.627685546875 4917.03857421875 69.67457580566406 3552.200927734375 79.17131042480469 3088.731689453125 89.86669921875 3315.61279296875 90.33991241455078 3750.5849609375 106.7035903930664 3733.607666015625 107.92694854736328 4702.16748046875 108.26087951660156 4042.851318359375 108.94731140136719 4088.771484375 109.78034973144531 3517.620361328125 111.35447692871094 3551.08447265625 112.41230773925781 4685.48876953125 112.75359344482422 4788.65673828125 113.06307220458984 3567.54443359375 113.65109252929688 4987.50537109375 114.43331909179688 3563.744384765625 114.55811309814453 3900.992431640625 114.61461639404297 5540.19970703125 114.65030670166016 3709.470703125 115.0021743774414 4847.24169921875 115.1950454711914 3832.251953125 115.29293060302734 8261.80859375 115.3062744140625 8292.2353515625 115.32124328613281 5067.58251953125 115.43712615966797 4116.716796875 115.63990783691406 5408.3896484375 115.66478729248047 33793.17578125 115.78684997558594 4216.90869140625 115.92833709716797 4969.31005859375 115.972412109375 5800.74267578125 115.98873138427734 4126.841796875 116.01765441894531 5727.703125 116.03218841552734 9649.7763671875 116.62919616699219 3773.398681640625 116.74472045898438 4035.750244140625 117.92918395996094 5904.64892578125 118.2274398803711 5044.619140625 118.2344970703125 3744.201171875 118.28142547607422 3303.058837890625 118.28680419921875 3483.75 118.30020904541016 8373.400390625 118.30918884277344 5164.9189453125 118.3716812133789 3627.230712890625 118.5968017578125 7978.490234375 118.60269165039062 3599.35498046875 118.67484283447266 33672.9140625 118.69080352783203 6155.89306640625 118.69451141357422 4290.16064453125 118.70267486572266 5844.5654296875 118.77252960205078 5269.90576171875 118.87071990966797 7152.0556640625 118.87918090820312 9578.2333984375 118.8873062133789 6218.9970703125 118.89046478271484 9308.5673828125 118.95320892333984 11447.7939453125 118.97386169433594 9124.3291015625 118.97640228271484 11045.5546875 118.98439025878906 15610.7265625 118.9888687133789 11219.955078125 118.99250793457031 12618.212890625 118.99715423583984 12398.81640625 119.00045013427734 10418.0078125 119.00425720214844 22220.09375 119.01201629638672 22918.447265625 119.0164794921875 27941.064453125 119.02407836914062 21828.232421875 119.0279541015625 26119.94921875 119.03179168701172 36456.03515625 119.04925537109375 4545359.0 119.06297302246094 46218.37109375 119.07095336914062 29689.46484375 119.07499694824219 31336.990234375 119.07894134521484 30378.1015625 119.08268737792969 8583.068359375 119.08726501464844 18652.865234375 119.09029388427734 21114.935546875 119.09532165527344 9471.31640625 119.09849548339844 16490.501953125 119.10248565673828 13272.6279296875 119.10670471191406 12486.8671875 119.11014556884766 9938.5244140625 119.11502075195312 6436.1611328125 119.11825561523438 10375.099609375 119.12216186523438 13092.71484375 119.12623596191406 7476.73486328125 119.1301498413086 11552.8251953125 119.13351440429688 7364.3017578125 119.14246368408203 5222.4365234375 119.14563751220703 6796.80078125 119.1498031616211 9809.5732421875 119.15354919433594 7486.45947265625 119.1614990234375 5479.22119140625 119.16545867919922 11091.4150390625 119.16887664794922 6084.22021484375 119.20404052734375 10210.80078125 119.22537231445312 4252.234375 119.22765350341797 4306.244140625 119.25943756103516 8260.0087890625 119.26301574707031 4416.73046875 119.3181381225586 5208.71337890625 119.34656524658203 6293.3369140625 119.39020538330078 4027.70068359375 119.39395904541016 4874.17138671875 119.40257263183594 13938.5439453125 119.421875 37548.8828125 119.43234252929688 31876.58984375 119.46796417236328 6107.1533203125 119.49879455566406 9847.759765625 119.51152801513672 5648.810546875 119.78538513183594 3591.57421875 119.79779052734375 5046.33154296875 119.80414581298828 5052.04052734375 119.82010650634766 5485.8828125 120.04454803466797 4329.00439453125 120.18717956542969 4104.2294921875 120.19387817382812 4102.29736328125 121.73255920410156 4211.55224609375 121.74324035644531 4392.89013671875 121.81920623779297 3399.578125 121.84452819824219 3548.0546875 121.84967803955078 3337.74951171875 121.88943481445312 4912.4208984375 122.12403106689453 4037.119384765625 122.14379119873047 3955.98193359375 122.18616485595703 8446.2919921875 122.20171356201172 12095.9833984375 122.21686553955078 4812.54833984375 122.25716400146484 5182.02783203125 122.36689758300781 4039.486083984375 122.58185577392578 23168.828125 122.58944702148438 23111.14453125 122.68247985839844 3680.560302734375 122.97518920898438 11694.3203125 122.99047088623047 9358.1806640625 123.02574157714844 4345.60791015625 123.03192901611328 3975.05908203125 123.09886169433594 3393.29638671875 123.1063461303711 3896.41650390625 123.35774993896484 6229.5859375 123.37002563476562 4531.259765625 123.37450408935547 4133.2841796875 123.39028930664062 5328.79052734375 123.73970794677734 3801.95556640625 123.93966674804688 3573.958740234375 124.03186798095703 4297.85302734375 125.49653625488281 3917.900634765625 125.52519226074219 3994.764892578125 126.29423522949219 5435.95361328125 156.99337768554688 4070.2001953125 168.8770751953125 3505.542724609375 173.3640899658203 3922.771728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677089 PEPMASS=279.232025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctadecadienoicAcid_Linoleic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctadecadienoicAcid_Linoleic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCC=CCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N PUBMED=5280450.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677089 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677089 SCANS=1902 65.71145629882812 3950.859375 73.70258331298828 3483.17919921875 73.71219635009766 4074.607421875 73.75127410888672 4605.763671875 73.75807189941406 6205.90380859375 73.76465606689453 5133.42578125 73.77075958251953 4285.7119140625 74.17301940917969 3758.202880859375 89.07881927490234 3684.306396484375 92.71351623535156 4349.01953125 93.10980987548828 3910.157470703125 98.20927429199219 3444.87939453125 98.80451965332031 3693.3388671875 98.9072265625 3300.34912109375 101.0830307006836 3751.2451171875 139.70765686035156 3535.242919921875 165.84840393066406 4812.07666015625 165.92710876464844 7668.55322265625 165.95700073242188 5807.216796875 172.23416137695312 3416.30322265625 175.4004364013672 3917.290283203125 175.82272338867188 3293.250244140625 194.57736206054688 4028.157470703125 195.06080627441406 3542.612060546875 207.6834716796875 4626.4560546875 245.934814453125 3846.069580078125 261.2213439941406 59929.2578125 261.6229553222656 4508.6220703125 279.2294616699219 4312.3837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677090 PEPMASS=559.471985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctadecadienoicAcid_Linoleic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctadecadienoicAcid_Linoleic [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCC=CCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N PUBMED=5280450.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677090 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677090 SCANS=1908 140.56675720214844 4756.62158203125 160.20126342773438 4698.56396484375 165.84207153320312 8179.0537109375 165.90664672851562 6790.84912109375 165.92784118652344 4542.798828125 166.22976684570312 4304.22705078125 173.24664306640625 3879.364990234375 195.94195556640625 3841.8837890625 198.1957244873047 4245.509765625 210.65545654296875 3893.908447265625 253.7485809326172 3686.832763671875 273.5763244628906 3440.327392578125 291.2240905761719 3815.0859375 339.5018005371094 7465.49560546875 343.3198547363281 6805.2822265625 435.5373229980469 4733.14111328125 475.0085144042969 6205.041015625 523.38134765625 4037.559814453125 543.0978393554688 4868.60986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677091 PEPMASS=283.262848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctadecanoicAcid_Stearic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctadecanoicAcid_Stearic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=5281.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677091 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677091 SCANS=2096 71.60176086425781 3225.067138671875 72.4366683959961 2732.762939453125 73.70602416992188 5205.21484375 73.71856689453125 8349.55078125 76.41107940673828 4077.70458984375 78.72066497802734 2917.268310546875 81.66316223144531 2898.117919921875 83.18584442138672 3220.962646484375 84.64374542236328 3165.89599609375 84.9216537475586 3055.577392578125 87.885986328125 3405.310302734375 101.7302474975586 3169.33154296875 136.527587890625 4257.90625 142.69854736328125 3868.937744140625 156.720458984375 3283.576904296875 165.85574340820312 8990.15234375 165.872314453125 5719.1474609375 165.8933563232422 4790.28857421875 203.3511962890625 3085.43896484375 207.06906127929688 4018.6083984375 212.4152374267578 3651.45166015625 229.3756866455078 3132.7734375 241.8805694580078 3413.168212890625 262.0694274902344 5630.4306640625 268.1599426269531 3060.09765625 284.1882019042969 3292.909912109375 292.89495849609375 3140.31396484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677092 PEPMASS=277.216217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctadecatrienoicAcid_Linolenic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctadecatrienoicAcid_Linolenic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCC=CCC=CCC=CCCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- INCHIAUX=DTOSIQBPPRVQHS-PDBXOOCHSA-N PUBMED=5280934.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677092 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677092 SCANS=1826 73.65312957763672 5416.81494140625 73.65967559814453 3901.916015625 73.66696166992188 8234.7802734375 73.69216918945312 6413.234375 75.04914855957031 3680.810302734375 81.67558288574219 3890.214599609375 87.52261352539062 3565.415771484375 122.30221557617188 4439.8291015625 136.72642517089844 3766.76708984375 148.6198272705078 4210.1484375 165.72891235351562 4122.57080078125 165.75479125976562 8178.24951171875 170.8900146484375 3531.08544921875 183.78697204589844 3472.348876953125 198.37750244140625 3946.751220703125 204.318359375 4926.373046875 233.22657775878906 59073.3828125 235.0114288330078 3799.79052734375 257.1901550292969 6682.2392578125 259.2058410644531 28324.14453125 275.20111083984375 11349.9873046875 287.9770202636719 3331.319091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677093 PEPMASS=281.247711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Octadecenoic_Cis_Vaccenic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Octadecenoic_Cis_Vaccenic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCC=CCCCCCCCCCC(=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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHIAUX=UWHZIFQPPBDJPM-FPLPWBNLSA-N PUBMED=5282761.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677093 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677093 SCANS=1990 73.66289520263672 5029.9580078125 73.67668914794922 5500.2548828125 73.68352508544922 9523.990234375 74.70185089111328 3587.859130859375 80.51195526123047 3867.072509765625 82.11480712890625 3446.465087890625 83.8154067993164 3302.455322265625 129.08102416992188 2900.332275390625 129.0854949951172 2913.36669921875 129.18704223632812 3878.368896484375 138.61996459960938 3922.766845703125 140.21237182617188 3951.590087890625 165.7327117919922 5353.64794921875 165.7573699951172 5858.75048828125 165.7822723388672 8619.349609375 165.7968292236328 4316.283203125 165.8112030029297 4051.119140625 187.46726989746094 3869.636474609375 201.9241943359375 3548.0419921875 270.0076904296875 3812.407470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677094 PEPMASS=281.247314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctadecenoicAcid_Oleic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctadecenoicAcid_Oleic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=445639.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677094 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677094 SCANS=1994 71.25518798828125 3722.333740234375 73.68975067138672 2944.98046875 73.69193267822266 3107.539306640625 73.69770812988281 4359.03857421875 73.70152282714844 5263.166015625 73.71327209472656 4692.82177734375 75.62882995605469 3106.6025390625 80.37001037597656 2789.515625 94.88068389892578 3096.025634765625 100.74982452392578 2747.629150390625 100.767578125 3039.634033203125 102.3108901977539 2995.43408203125 120.63368225097656 2900.037109375 134.99334716796875 3219.31396484375 165.79074096679688 4772.45947265625 165.82350158691406 10246.44140625 165.8492431640625 5803.95361328125 169.69093322753906 4039.16845703125 176.72198486328125 2847.81884765625 178.9721221923828 3219.875732421875 184.72506713867188 2923.225830078125 198.6681365966797 2930.057861328125 242.21343994140625 2829.806640625 277.62261962890625 3230.189697265625 286.9164733886719 3079.0615234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677095 PEPMASS=143.107407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctanoicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctanoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCC(=O)O INCHI=InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHIAUX=WWZKQHOCKIZLMA-UHFFFAOYSA-N PUBMED=379.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677095 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677095 SCANS=1190 50.69941329956055 2747.97900390625 51.2833251953125 3162.6943359375 53.167240142822266 2954.775146484375 53.33671188354492 3093.672607421875 53.69719696044922 2842.1123046875 58.015586853027344 3222.138427734375 60.0740966796875 3312.0908203125 63.022708892822266 3476.941162109375 64.31561279296875 2799.5966796875 65.08084869384766 2819.103271484375 73.73330688476562 3530.4892578125 73.76708221435547 6382.45654296875 73.90568542480469 2688.54443359375 83.68321990966797 2785.88427734375 89.12319946289062 2849.039794921875 90.66923522949219 3144.9365234375 98.91051483154297 3398.387939453125 103.16202545166016 3381.265869140625 105.47032928466797 2873.57373046875 106.29631042480469 3147.4775390625 110.64065551757812 3661.383056640625 112.35160064697266 3960.293212890625 121.56902313232422 3067.756103515625 126.05120849609375 3246.56591796875 128.32501220703125 3299.787353515625 133.42556762695312 3345.2705078125 142.64541625976562 3017.89697265625 147.5480499267578 3628.674072265625 148.47779846191406 3468.98193359375 154.7310333251953 3933.674072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677096 PEPMASS=143.107819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OctanoicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=OctanoicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCC(=O)O INCHI=InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHIAUX=WWZKQHOCKIZLMA-UHFFFAOYSA-N PUBMED=379.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677096 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677096 SCANS=1535 52.453033447265625 3108.450439453125 57.21822738647461 2988.226318359375 58.586673736572266 3282.636962890625 67.25081634521484 3962.072509765625 71.9518814086914 3745.486083984375 72.45372009277344 3531.98291015625 73.70626068115234 3621.877685546875 73.71578979492188 5674.69921875 73.72286224365234 4038.542724609375 73.72918701171875 4462.46142578125 73.74535369873047 5893.73486328125 73.75366973876953 4432.7509765625 73.94042205810547 3272.438232421875 79.94001770019531 3444.69921875 83.53043365478516 3520.2626953125 86.44229125976562 3545.62060546875 95.48930358886719 3616.561767578125 101.37005615234375 3974.38818359375 114.1861343383789 3490.6396484375 114.42625427246094 3226.9404296875 116.0361557006836 3318.594482421875 147.27076721191406 3515.0849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677097 PEPMASS=151.038986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677097 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677097 SCANS=894 51.664920806884766 2683.461669921875 53.09252166748047 2991.873779296875 56.07575225830078 2710.558349609375 57.634429931640625 2986.8505859375 59.966678619384766 3429.536865234375 59.971046447753906 3732.19482421875 59.996177673339844 4198.69921875 60.00418472290039 2865.751708984375 60.01834487915039 3676.451171875 66.92330169677734 2985.35009765625 68.90235137939453 3036.6455078125 69.33094787597656 2851.06884765625 69.92398071289062 2686.046630859375 73.60968780517578 3401.873291015625 73.7619400024414 4674.38818359375 73.76701354980469 5854.64208984375 73.77659606933594 6391.0068359375 73.7835922241211 5161.00732421875 73.78948211669922 4244.4375 73.79257202148438 3816.0556640625 77.02589416503906 4276.60009765625 77.0347900390625 4022.26513671875 77.05889129638672 3044.912109375 77.07452392578125 3647.24462890625 77.10379791259766 3107.2470703125 78.69202423095703 2721.869873046875 81.81270599365234 2702.002197265625 82.39559936523438 3800.78857421875 84.89440155029297 2743.23388671875 86.10895538330078 3160.93896484375 86.82461547851562 2834.86474609375 87.70521545410156 3322.3828125 92.45316314697266 3474.291259765625 95.05266571044922 2709.16455078125 99.13279724121094 2737.23681640625 100.4620590209961 3720.54541015625 102.54159545898438 3711.983154296875 102.57636260986328 3695.16748046875 102.60496520996094 3637.8623046875 102.66561889648438 2934.72705078125 105.2645263671875 3783.85595703125 108.73690795898438 3579.9638671875 109.15303039550781 3159.482177734375 127.52587127685547 3567.625 135.71475219726562 3684.431640625 137.3909912109375 3532.288818359375 139.7871856689453 3365.351318359375 143.22145080566406 4134.96240234375 143.29164123535156 4244.85546875 159.2529754638672 3473.852783203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677098 PEPMASS=303.0849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677098 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677098 SCANS=732 73.74945068359375 4033.707763671875 73.75483703613281 3995.371826171875 73.76593780517578 6635.54052734375 76.59404754638672 3095.3369140625 77.03121185302734 4132.32470703125 77.05254364013672 3975.187744140625 77.06572723388672 3370.3837890625 77.08558654785156 4324.3681640625 82.47876739501953 3186.603759765625 84.6344223022461 3252.237548828125 84.88910675048828 4148.95556640625 97.73744201660156 3002.044189453125 102.54961395263672 3028.246826171875 102.55433654785156 2929.8896484375 102.63642120361328 3991.52783203125 107.0448989868164 4736.60693359375 143.22544860839844 2886.684814453125 165.9223175048828 3950.98828125 165.9419403076172 5371.759765625 165.96961975097656 7763.6708984375 165.99342346191406 3093.3486328125 192.93882751464844 3370.42529296875 197.65939331054688 5838.8642578125 214.03042602539062 5017.3759765625 224.45327758789062 3103.55615234375 228.00782775878906 4711.11328125 258.64324951171875 4001.438232421875 258.97137451171875 9968.2861328125 261.527587890625 4546.06201171875 269.92340087890625 5774.27587890625 276.9772644042969 3258.184326171875 303.55963134765625 2948.13916015625 310.88629150390625 3132.844970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677099 PEPMASS=325.066681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677099 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677099 SCANS=718 77.02783203125 4125.5654296875 77.0565414428711 4178.15576171875 100.87194061279297 3414.544189453125 101.64962768554688 2836.17919921875 105.7474365234375 3170.66357421875 106.04158782958984 5237.087890625 107.04967498779297 12103.16796875 129.991455078125 3068.700927734375 143.32395935058594 3569.320068359375 148.81979370117188 3123.599365234375 151.03883361816406 19251.974609375 165.97105407714844 4945.3505859375 165.98452758789062 2998.0966796875 165.9993896484375 8345.431640625 166.0093231201172 8133.2177734375 166.03143310546875 5012.93408203125 166.04417419433594 3679.10546875 167.67733764648438 3236.30517578125 173.02084350585938 744615.9375 175.72103881835938 3381.66357421875 186.4403533935547 3638.729736328125 198.27890014648438 5478.5693359375 206.6414337158203 3868.519287109375 210.99102783203125 3437.191650390625 241.38558959960938 3186.569091796875 247.43101501464844 3225.08544921875 261.53314208984375 4901.42919921875 269.89593505859375 3844.4794921875 281.07855224609375 14010.267578125 302.6568603515625 3466.91064453125 339.57110595703125 14445.6162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677100 PEPMASS=151.03891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677100 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677100 SCANS=443 50.08063888549805 3624.9833984375 50.551658630371094 3348.229248046875 51.72440719604492 2851.95947265625 57.38814926147461 3336.369140625 59.6608772277832 3494.82958984375 59.674354553222656 4692.552734375 59.68098831176758 4060.467041015625 59.69809341430664 4528.1484375 59.71244812011719 4610.02294921875 60.66156005859375 3303.5986328125 63.92612075805664 3897.090087890625 65.40193939208984 3402.45654296875 67.00591278076172 3300.10400390625 67.51385498046875 3649.232666015625 73.77427673339844 4708.6982421875 73.783447265625 4750.70361328125 73.78838348388672 5409.28857421875 73.79415130615234 7277.70703125 73.79828643798828 3657.52294921875 73.80963897705078 4904.798828125 76.65583038330078 5316.02197265625 76.66244506835938 3854.431396484375 76.68058013916016 4150.47998046875 76.74193572998047 3267.590576171875 78.13249206542969 3957.8359375 86.25677490234375 3301.087158203125 88.9554672241211 3226.033447265625 93.39103698730469 3383.17626953125 94.25927734375 3745.69482421875 97.53082275390625 3826.852783203125 102.03880310058594 5126.74365234375 102.0751724243164 4686.25439453125 109.58384704589844 3499.6015625 112.78258514404297 3496.94677734375 113.27062225341797 3965.0380859375 120.96403503417969 4429.5693359375 142.4295196533203 3736.86474609375 142.51727294921875 3787.442138671875 145.00436401367188 3663.829833984375 148.9282989501953 4087.57373046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677101 PEPMASS=303.0849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677101 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677101 SCANS=800 72.39199829101562 3269.931884765625 73.01664733886719 3501.02685546875 73.80359649658203 3647.585205078125 73.8081283569336 6051.63037109375 73.81428527832031 3518.60302734375 73.81549835205078 3527.6669921875 73.82099914550781 6000.28271484375 73.82313537597656 4969.1943359375 73.82887268066406 5071.49072265625 74.11150360107422 2667.123046875 76.57476806640625 3134.114501953125 76.57820129394531 3344.80810546875 76.58343505859375 4186.71142578125 76.6240234375 4288.02001953125 87.06344604492188 3022.849853515625 87.57701873779297 3326.890869140625 97.78836822509766 2749.256591796875 104.14334106445312 3556.9228515625 114.0234146118164 3069.31396484375 115.02291107177734 3828.421142578125 119.96333312988281 4071.073486328125 146.53726196289062 3019.4814453125 147.91238403320312 3236.5029296875 156.60125732421875 3361.72412109375 157.99057006835938 3927.362060546875 166.04747009277344 5379.62744140625 166.06201171875 6856.94921875 166.08541870117188 9667.1416015625 166.1055450439453 5842.7666015625 167.2086639404297 3264.85546875 169.48667907714844 4295.544921875 170.90286254882812 3202.457275390625 186.4200439453125 2905.44970703125 196.21128845214844 3073.45458984375 197.78073120117188 4611.48486328125 198.39849853515625 4514.32275390625 205.10179138183594 3059.197509765625 206.7962646484375 3868.659423828125 212.78233337402344 4110.69873046875 212.86209106445312 3177.718994140625 212.95252990722656 3493.158447265625 280.07568359375 3312.43115234375 303.57464599609375 3606.461181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677102 PEPMASS=325.066864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677102 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677102 SCANS=716 76.60348510742188 3422.873779296875 76.63108825683594 4326.07958984375 95.13714599609375 3215.25634765625 98.43326568603516 2876.26318359375 102.00271606445312 2927.1640625 102.0610122680664 3891.01025390625 102.07898712158203 3575.1806640625 106.0418930053711 4504.45654296875 107.04914855957031 11970.3525390625 115.02662658691406 3578.53857421875 119.47856140136719 3561.548095703125 122.57891845703125 2701.638427734375 123.29070281982422 3243.45361328125 142.50006103515625 4852.955078125 151.03977966308594 11235.388671875 161.8674774169922 3506.348876953125 166.0343475341797 5976.84765625 166.1272735595703 6210.54150390625 167.5041961669922 3141.4921875 172.74725341796875 3305.689208984375 173.0207977294922 599788.6875 212.86680603027344 5889.61328125 212.8898468017578 3666.915771484375 212.94090270996094 4288.02978515625 228.7642059326172 3000.986328125 240.95741271972656 3377.21826171875 247.31524658203125 3469.8935546875 255.3291015625 3259.551025390625 260.3605651855469 3580.542724609375 261.719482421875 4641.05810546875 269.9165954589844 7078.87939453125 281.078125 10653.12109375 293.0336608886719 3575.36474609375 294.82537841796875 3957.991943359375 339.1118469238281 3574.8408203125 339.42877197265625 14321.888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677103 PEPMASS=151.039001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677103 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677103 SCANS=817 55.01907730102539 22608.814453125 55.32091522216797 3585.654541015625 56.82524108886719 3507.083740234375 57.035091400146484 4632.1171875 57.514686584472656 6379.5419921875 57.51824188232422 5131.943359375 57.52656555175781 8215.0537109375 57.530941009521484 5738.69580078125 57.53377914428711 5111.25244140625 57.54834747314453 3796.888427734375 57.55056381225586 4405.2421875 57.57371139526367 5222.33642578125 57.586673736572266 2960.81591796875 57.60158920288086 3121.924072265625 58.401611328125 3184.193603515625 60.13945770263672 3115.2177734375 65.00321960449219 5567.94775390625 65.03958129882812 47583.28125 67.37142944335938 3547.83349609375 67.5224380493164 4384.7041015625 69.0344467163086 10216.03515625 72.40491485595703 3117.765625 73.79393005371094 3220.999755859375 73.79785919189453 3742.42333984375 73.80672454833984 6848.07080078125 73.81218719482422 6333.3857421875 73.821044921875 3297.858642578125 73.82445526123047 6655.6787109375 73.83451843261719 7145.1533203125 73.83978271484375 4624.81103515625 73.84351348876953 4549.0693359375 73.8922119140625 3567.6787109375 73.92243194580078 3565.5234375 73.94085693359375 4350.82861328125 73.95491027832031 3571.1552734375 75.43712615966797 3838.107421875 75.94174194335938 3167.429931640625 76.82711791992188 3717.084716796875 77.03955078125 276295.8125 79.01876831054688 75568.1796875 81.03441619873047 140735.921875 83.01363372802734 13461.16796875 83.05001831054688 130857.015625 84.99845123291016 4328.4404296875 87.41993713378906 4806.71728515625 87.93869018554688 3588.121826171875 91.01883697509766 12379.5908203125 92.02558135986328 4878.943359375 93.01471710205078 4519.7939453125 93.01702880859375 8166.64599609375 93.0223159790039 9889.7353515625 93.03435516357422 1269348.125 93.05953216552734 5510.5166015625 95.01358795166016 21696.32421875 96.02120208740234 7257.2451171875 98.34318542480469 4478.99560546875 98.36763763427734 4564.86181640625 100.23678588867188 4374.81201171875 101.55013275146484 3885.866455078125 103.51240539550781 4301.9462890625 106.04212951660156 47063.390625 106.91429138183594 8754.1123046875 106.91696166992188 4701.89453125 106.92097473144531 10197.4560546875 106.9236068725586 4918.4443359375 106.93781280517578 12325.677734375 106.94023132324219 8332.017578125 106.96769714355469 14711.8271484375 106.9709701538086 13687.943359375 106.97412109375 10819.951171875 106.977783203125 17330.283203125 106.98066711425781 11763.6220703125 106.98445892333984 18985.64453125 106.98761749267578 16764.333984375 106.99104309082031 16601.138671875 106.99420166015625 17288.408203125 106.9979248046875 23692.966796875 107.00082397460938 19468.861328125 107.0045394897461 28868.568359375 107.00745391845703 21357.646484375 107.01160430908203 42503.59375 107.01779174804688 34224.26953125 107.02125549316406 36360.8359375 107.0243148803711 37203.2265625 107.02796936035156 46425.1875 107.03096771240234 36211.06640625 107.03475189208984 71078.6171875 107.04977416992188 8209050.0 107.06143951416016 57675.80078125 107.06795501708984 64573.87109375 107.07124328613281 39278.06640625 107.07459259033203 38288.05078125 107.07815551757812 37449.84765625 107.0812759399414 33577.08203125 107.08479309082031 30550.0078125 107.08795166015625 25293.486328125 107.09154510498047 27793.451171875 107.09465026855469 18400.3359375 107.09817504882812 25421.568359375 107.10143280029297 18937.201171875 107.10475158691406 18019.16015625 107.1082992553711 20904.158203125 107.1114501953125 15718.5048828125 107.11493682861328 15331.990234375 107.11814880371094 14907.7275390625 107.12164306640625 14315.2802734375 107.12501525878906 16503.578125 107.12812042236328 10575.4453125 107.14179992675781 11870.5 107.14488220214844 9379.978515625 107.14855194091797 11870.697265625 107.15164184570312 8443.8662109375 108.02117919921875 127280.109375 109.02891540527344 203073.59375 110.03738403320312 4138.69140625 110.1440658569336 3972.979736328125 111.04463195800781 89549.3671875 120.02123260498047 6268.59423828125 121.0290298461914 805472.0 122.0372543334961 8607.51171875 124.0164566040039 6174.69482421875 130.9507293701172 3632.27734375 137.0226287841797 4763.07958984375 138.03135681152344 26976.744140625 146.58099365234375 4482.70703125 147.79388427734375 3731.599853515625 151.01429748535156 9621.1064453125 151.039306640625 1092473.625 160.20265197753906 3932.8505859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677104 PEPMASS=303.085144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677104 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677104 SCANS=821 73.80181884765625 6497.8974609375 73.80635833740234 5762.6748046875 73.81037139892578 2606.9765625 73.81201934814453 2495.674560546875 73.8166732788086 4522.8037109375 73.8220443725586 4504.91650390625 73.82877349853516 4700.61474609375 73.83460235595703 3993.64404296875 73.83570098876953 3943.36376953125 73.9007797241211 3501.608154296875 73.9115982055664 3719.12158203125 73.96363830566406 4084.974609375 76.52226257324219 3054.8134765625 77.03955078125 38927.28125 79.01891326904297 11101.2392578125 79.71956634521484 4049.389404296875 81.03441619873047 22033.421875 83.05030059814453 13666.1337890625 83.47230529785156 3596.871337890625 84.9969253540039 3411.2607421875 87.93147277832031 3017.484619140625 89.66014099121094 3233.857666015625 93.03433990478516 231514.046875 97.4920425415039 3306.089111328125 98.36038970947266 3389.467529296875 98.38043212890625 4751.55517578125 98.40119171142578 3505.197021484375 100.85501861572266 3367.852783203125 102.02596282958984 3740.66357421875 106.04227447509766 11127.837890625 106.9510726928711 6619.94140625 106.9538803100586 3921.18505859375 106.9611587524414 6177.78125 106.96411895751953 7463.51953125 106.98108673095703 9410.599609375 106.98411560058594 5561.81689453125 106.99459075927734 10884.5087890625 107.00117492675781 12217.4677734375 107.0042724609375 8035.1435546875 107.00776672363281 12868.0302734375 107.01126098632812 11812.19140625 107.01419067382812 12377.509765625 107.02116394042969 16094.9765625 107.02452850341797 18434.208984375 107.02781677246094 20906.23828125 107.03125762939453 21008.3828125 107.03434753417969 13761.6923828125 107.03790283203125 21386.775390625 107.0497817993164 3805652.75 107.06118774414062 16646.34375 107.0648193359375 28524.765625 107.06777954101562 20720.681640625 107.07127380371094 17463.69921875 107.0746841430664 17700.84765625 107.07804870605469 15577.845703125 107.08133697509766 13077.1767578125 107.08814239501953 13250.3642578125 107.09142303466797 11080.4892578125 107.1251449584961 7541.55908203125 107.1280517578125 5629.8232421875 108.02116394042969 29193.37109375 108.0530776977539 73937.234375 109.0289535522461 32977.18359375 111.0445327758789 14964.6630859375 121.02899932861328 146242.890625 122.0337142944336 3780.521484375 137.4386749267578 4034.081298828125 137.46572875976562 3816.850830078125 137.52642822265625 3686.226318359375 138.03179931640625 4660.94140625 150.9197235107422 5949.447265625 150.9246063232422 9459.6015625 150.93092346191406 7559.7529296875 150.93629455566406 7210.61865234375 150.94151306152344 10719.2734375 150.94737243652344 10080.3076171875 150.953125 8674.44921875 150.95851135253906 11030.3623046875 150.9643096923828 12043.5595703125 150.96949768066406 14520.9521484375 150.97586059570312 11169.9150390625 150.98098754882812 14724.0712890625 150.9864501953125 18054.501953125 150.9925994873047 16116.484375 150.9977264404297 21903.349609375 151.00335693359375 24227.55078125 151.00889587402344 25276.923828125 151.0154571533203 19565.96484375 151.01971435546875 20710.90234375 151.039306640625 4463967.5 151.06483459472656 34033.1640625 151.0707244873047 23315.736328125 151.07626342773438 20426.736328125 151.08218383789062 17259.962890625 151.0873260498047 18679.33203125 151.093505859375 14461.63671875 151.09860229492188 15585.9970703125 151.10421752929688 15825.306640625 151.11056518554688 10095.4140625 151.11537170410156 12599.3232421875 151.1214141845703 10523.0556640625 151.1265869140625 12199.2060546875 151.13316345214844 6766.6484375 151.13809204101562 9334.8671875 151.14340209960938 10227.9072265625 151.1559295654297 6061.79345703125 151.1601104736328 8804.955078125 151.1835479736328 5184.64794921875 151.18833923339844 6992.931640625 152.0426788330078 98130.21875 166.0540771484375 5748.2705078125 166.07017517089844 4505.345703125 166.07980346679688 4111.7744140625 166.1058349609375 4494.44970703125 166.1204833984375 6403.8505859375 166.15325927734375 3626.243408203125 191.53504943847656 4274.10693359375 198.5220184326172 4408.0302734375 199.19810485839844 6064.05126953125 205.29241943359375 5198.564453125 205.36582946777344 4093.229736328125 205.45211791992188 3688.394775390625 215.0963134765625 5240.623046875 216.24156188964844 3045.09716796875 220.1756591796875 3085.51806640625 264.6949768066406 3110.480224609375 304.0887145996094 142391.3125 306.33856201171875 3622.944580078125 307.3015441894531 4436.13623046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677105 PEPMASS=325.067017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677105 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677105 SCANS=842 84.9959716796875 4838.00830078125 87.12808990478516 3071.18017578125 101.7889633178711 3285.31640625 103.12356567382812 3062.790771484375 106.04178619384766 15694.3330078125 107.0496597290039 37871.4921875 113.29283142089844 3069.96728515625 113.34062957763672 3536.1171875 137.38253784179688 3847.93408203125 137.42884826660156 4190.21484375 140.04025268554688 3091.81982421875 151.0388946533203 38945.39453125 165.9993133544922 5504.14306640625 166.02113342285156 7800.54833984375 166.03521728515625 8174.59375 166.05850219726562 3262.64990234375 172.8548583984375 3626.671630859375 172.864013671875 3995.62841796875 172.9000701904297 3773.802001953125 172.9043731689453 2904.421630859375 172.9549102783203 6880.322265625 172.96897888183594 8572.70703125 172.9893035888672 11892.6015625 173.02078247070312 1924865.375 173.04637145996094 7880.30712890625 173.0578155517578 10643.798828125 173.06295776367188 7627.82958984375 173.07022094726562 6068.6513671875 173.0781707763672 6982.91015625 173.083740234375 4844.021484375 173.09133911132812 5605.111328125 173.09889221191406 5313.04541015625 173.10548400878906 4128.5869140625 191.03199768066406 7046.56298828125 198.52113342285156 3976.947998046875 201.26539611816406 3503.2744140625 205.23861694335938 3135.004150390625 205.27886962890625 4188.29248046875 205.40414428710938 3674.9609375 237.0861053466797 5858.44873046875 253.061279296875 3358.28662109375 262.32122802734375 6320.10205078125 281.077392578125 37836.74609375 281.5115661621094 3448.020263671875 319.7626953125 4030.64013671875 339.3249816894531 3650.829345703125 339.8646240234375 4077.553466796875 339.9259338378906 3088.51513671875 339.9693298339844 6837.05908203125 339.99432373046875 9998.1796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677106 PEPMASS=151.03923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677106 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677106 SCANS=888 55.01880645751953 4634.8974609375 57.59540939331055 6156.19580078125 57.59801483154297 4192.28369140625 57.602195739746094 5467.0625 57.61140823364258 4328.4423828125 57.61835861206055 3559.9189453125 57.62321472167969 5354.8095703125 57.64793014526367 2962.103759765625 59.669273376464844 2772.21826171875 65.03944396972656 10870.2314453125 67.95093536376953 2896.81298828125 71.55595397949219 3085.3671875 73.77149963378906 5623.2060546875 73.7796630859375 3699.56103515625 73.78761291503906 5655.05859375 73.79411315917969 3898.141357421875 73.80471801757812 4610.67529296875 73.80747985839844 3888.925048828125 73.9769515991211 3492.312744140625 77.03950500488281 68666.5625 79.01886749267578 13719.4990234375 81.03437042236328 26090.552734375 83.04997253417969 32938.18359375 93.03435516357422 255997.703125 95.01347351074219 4156.9111328125 97.20941925048828 3678.11669921875 98.5450210571289 3545.273193359375 99.82939910888672 2888.5400390625 106.04170989990234 4344.3232421875 107.01260375976562 9742.1669921875 107.01737213134766 5903.615234375 107.02784729003906 7024.04638671875 107.031005859375 7245.66015625 107.03468322753906 7530.32177734375 107.03824615478516 14033.53515625 107.0498046875 1583529.5 107.0816879272461 5973.673828125 107.08419799804688 4385.06201171875 108.02131652832031 23373.572265625 109.02904510498047 38799.8359375 111.04447937011719 15222.7197265625 121.02901458740234 167816.609375 137.75563049316406 3068.19677734375 145.98715209960938 3790.112060546875 155.1739959716797 3138.60986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677107 PEPMASS=303.085266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677107 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677107 SCANS=836 73.76114654541016 6345.2470703125 73.77241516113281 4959.17822265625 73.94358825683594 3559.358154296875 73.99319458007812 3730.413818359375 75.8677749633789 3010.63037109375 77.03958129882812 40398.21484375 78.38485717773438 2919.76318359375 79.01896667480469 6809.048828125 81.03443908691406 17603.185546875 83.04994201660156 17301.03125 84.97827911376953 3427.35888671875 93.03434753417969 218022.8125 106.04228973388672 8498.0078125 106.99117279052734 9330.5576171875 106.9940414428711 5584.68359375 107.00115203857422 10070.95703125 107.0042953491211 8124.54248046875 107.01148986816406 14848.08203125 107.01367950439453 11188.5986328125 107.02129364013672 17059.435546875 107.02433776855469 14436.3623046875 107.02779388427734 18697.544921875 107.03138732910156 23373.0078125 107.03447723388672 21722.37890625 107.0390396118164 10695.2939453125 107.04981231689453 3605219.25 107.06121826171875 28124.955078125 107.06436920166016 19011.662109375 107.06815338134766 20498.421875 107.0710678100586 18082.587890625 107.0748062133789 19182.8203125 107.07794952392578 12229.712890625 107.08137512207031 15869.5703125 107.08475494384766 12095.84375 107.08800506591797 11338.349609375 107.09490203857422 9190.7646484375 107.09806060791016 10040.189453125 107.1049575805664 9718.5947265625 107.10804748535156 6741.19091796875 107.11843872070312 7287.837890625 107.12124633789062 4908.96484375 108.02133178710938 25194.451171875 108.05310821533203 46221.48046875 109.0289306640625 38804.328125 111.04512023925781 15528.2294921875 117.16421508789062 2993.718017578125 121.02904510498047 154373.203125 138.03082275390625 7355.005859375 150.8964080810547 7785.11767578125 150.90365600585938 4220.95751953125 150.9078369140625 8090.15576171875 150.91392517089844 5610.02294921875 150.91908264160156 8261.869140625 150.93626403808594 7311.79931640625 150.94151306152344 9363.84375 150.9480438232422 7318.28662109375 150.95265197753906 10758.251953125 150.9589080810547 9386.8671875 150.96392822265625 12758.064453125 150.9699249267578 11379.8896484375 150.97544860839844 13588.453125 150.98081970214844 15000.8896484375 150.9873809814453 12583.6650390625 150.991943359375 22165.82421875 150.9984893798828 15012.5234375 151.003173828125 24898.58203125 151.0091552734375 24043.568359375 151.01449584960938 23650.451171875 151.03933715820312 4255782.5 151.05892944335938 30444.283203125 151.0651092529297 24227.646484375 151.0709686279297 21777.814453125 151.07623291015625 19027.2890625 151.08172607421875 20610.3671875 151.08819580078125 13905.0126953125 151.09280395507812 18839.681640625 151.09898376464844 13008.1591796875 151.1043701171875 12248.5703125 151.10995483398438 12121.0341796875 151.1157989501953 9814.93359375 151.12110900878906 11130.4921875 151.12745666503906 7551.37890625 151.13214111328125 11764.0361328125 151.13844299316406 6941.18798828125 151.14373779296875 8925.515625 151.1494598388672 6573.67626953125 151.1547393798828 8977.369140625 151.1722412109375 5123.69580078125 151.17724609375 8104.69091796875 151.18406677246094 3445.5849609375 151.18829345703125 6553.82177734375 151.19554138183594 3623.113037109375 151.1995391845703 7314.916015625 152.04283142089844 59303.71875 165.92442321777344 4150.59619140625 165.9576416015625 9781.2529296875 165.9731903076172 7167.0703125 191.52284240722656 5148.619140625 205.3476104736328 3633.4716796875 213.09197998046875 3973.527099609375 213.37022399902344 3376.86083984375 215.09727478027344 8862.767578125 262.2913513183594 4866.2216796875 304.08880615234375 63656.98828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677108 PEPMASS=325.066925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/OH_PhenylAceticAcid_Urina_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2hydroxy_PhenylAceticAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C(C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N PUBMED=1292.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677108 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677108 SCANS=842 82.82945251464844 3068.814697265625 84.9878921508789 3606.925048828125 91.91361999511719 3037.076904296875 93.03385162353516 4659.9892578125 98.5098876953125 3265.307373046875 105.29358673095703 3098.50390625 106.04177856445312 15807.9150390625 107.04969787597656 46070.2734375 115.67261505126953 2735.2705078125 123.3698959350586 3057.779052734375 131.88011169433594 2691.792724609375 135.43405151367188 3647.843994140625 137.61866760253906 3243.748779296875 139.75648498535156 3193.3623046875 141.00286865234375 3253.85693359375 151.0391387939453 49515.01953125 155.53927612304688 3342.7783203125 159.50015258789062 3446.260009765625 165.99563598632812 6459.81005859375 166.01113891601562 6065.9677734375 166.0342559814453 6526.99658203125 166.0767822265625 2833.09912109375 166.10067749023438 4086.01513671875 167.864990234375 3753.069091796875 170.15350341796875 2622.301513671875 170.16091918945312 2824.9912109375 172.91397094726562 6133.57958984375 172.9265594482422 3555.1201171875 172.93385314941406 5056.26708984375 172.94204711914062 6004.46484375 172.954833984375 6442.130859375 172.96099853515625 6483.35205078125 172.9687042236328 7706.2568359375 172.9764404296875 8736.556640625 172.98963928222656 12911.19140625 173.02093505859375 2279700.0 173.0445098876953 9811.7685546875 173.04893493652344 8370.1357421875 173.0576629638672 12299.0849609375 173.0702667236328 7410.27685546875 173.07763671875 7050.1982421875 173.08546447753906 8720.37109375 173.0994873046875 7581.626953125 173.11082458496094 4018.887939453125 173.1333465576172 3634.58740234375 173.14047241210938 3299.84814453125 179.41151428222656 3410.52294921875 185.25021362304688 3529.6298828125 191.03086853027344 8625.501953125 191.53138732910156 3682.605224609375 199.18905639648438 4019.514404296875 205.44068908691406 3011.118408203125 205.46519470214844 4065.140869140625 205.52317810058594 4412.6630859375 205.58482360839844 4454.953125 205.6256561279297 3373.631103515625 234.1994171142578 3359.19482421875 237.08935546875 5057.6923828125 239.25526428222656 5024.865234375 260.49267578125 3454.613525390625 278.6300354003906 3266.779541015625 281.0777587890625 46484.703125 282.53924560546875 3291.032470703125 283.8037109375 3285.37646484375 300.6227111816406 3538.920654296875 307.3106689453125 6984.98876953125 310.6097106933594 3187.382080078125 339.61102294921875 2884.511962890625 339.9507751464844 12454.5205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677109 PEPMASS=181.05043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/p_HydroxyPhenyl_LacticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677109 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677109 SCANS=349 54.482486724853516 2898.8486328125 57.23336410522461 5425.126953125 57.2364501953125 3891.41796875 57.238990783691406 4683.47802734375 57.24248123168945 8956.703125 57.245792388916016 22093.14453125 57.24887466430664 15046.685546875 57.252960205078125 11400.041015625 57.2579460144043 22799.119140625 57.262229919433594 14089.548828125 57.265254974365234 12586.1015625 57.26724624633789 10330.98046875 57.271270751953125 21079.98046875 57.27779006958008 8701.9580078125 57.28131103515625 5128.2021484375 57.284297943115234 13885.115234375 57.289459228515625 4688.1455078125 57.29233169555664 9373.9990234375 57.29693603515625 16104.3759765625 57.30290603637695 9031.8896484375 57.30610656738281 8163.486328125 57.309303283691406 11384.341796875 57.31239700317383 6932.62451171875 57.31564712524414 11841.107421875 57.31902313232422 10077.0732421875 57.32526397705078 7639.2509765625 57.32820510864258 9084.4306640625 57.33149719238281 9662.978515625 57.33763122558594 5759.03662109375 57.34088897705078 6340.55126953125 57.344242095947266 5251.52197265625 57.353233337402344 4161.919921875 57.35660171508789 3791.9794921875 57.366355895996094 3564.75 63.56024932861328 2659.084716796875 69.57012939453125 2951.65771484375 69.72722625732422 2971.103271484375 72.993408203125 77013.0390625 73.5096664428711 4840.85986328125 73.5235366821289 7774.6630859375 73.52796173095703 10641.091796875 73.5418701171875 15519.8896484375 73.54682922363281 12034.9130859375 73.55463409423828 11580.2099609375 73.55908203125 11052.345703125 73.5725326538086 5339.4169921875 73.57950592041016 15495.2294921875 73.59126281738281 6751.55029296875 73.59771728515625 10559.548828125 73.60209655761719 6910.4697265625 73.60677337646484 6837.09619140625 73.61251831054688 3527.043212890625 73.6159896850586 3259.06298828125 73.62076568603516 7768.6455078125 73.62520599365234 7985.78369140625 73.63050079345703 4820.287109375 73.63931274414062 6313.68017578125 73.6486587524414 3489.914306640625 73.65767669677734 4506.302734375 73.66133117675781 2937.76220703125 82.36782836914062 3985.76220703125 84.94916534423828 6574.8154296875 84.95628356933594 14341.060546875 84.96928405761719 4509.50830078125 88.06157684326172 3419.7236328125 88.25131225585938 5173.08984375 89.49394989013672 3843.958740234375 89.50859069824219 3009.446044921875 89.86219024658203 3163.408935546875 93.0346908569336 13425.880859375 97.87676239013672 4252.82861328125 97.88313293457031 5274.2724609375 97.8887939453125 5808.70361328125 97.90589141845703 8227.40625 97.91230010986328 8678.1953125 97.91675567626953 6793.943359375 97.92432403564453 11314.478515625 97.93090057373047 5483.64501953125 97.94247436523438 3690.78857421875 97.95425415039062 6220.31787109375 97.96261596679688 7449.85595703125 97.96981048583984 5880.18896484375 97.98058319091797 6123.912109375 97.98979949951172 3069.328369140625 97.99797821044922 6197.39111328125 98.00504302978516 4266.39208984375 98.02558898925781 7676.03369140625 98.05388641357422 4276.60205078125 98.07742309570312 2999.331298828125 107.05052185058594 9279.751953125 113.52999114990234 3031.698486328125 118.01244354248047 2868.77392578125 119.05037689208984 189940.40625 119.06080627441406 3348.151123046875 119.06291961669922 3177.4638671875 120.26100158691406 4328.66015625 120.26737976074219 4288.94091796875 126.0638656616211 3149.34375 133.7100830078125 2907.73974609375 134.1435546875 3102.285400390625 135.01870727539062 4974.734375 135.02732849121094 4898.1005859375 135.04519653320312 901289.125 135.06578063964844 4478.39013671875 135.06973266601562 2944.924072265625 136.740234375 5951.11962890625 136.7506561279297 8017.2822265625 136.76405334472656 5750.16015625 136.7824249267578 4340.2939453125 136.7994842529297 5542.46044921875 136.81040954589844 7517.83935546875 136.83816528320312 6660.236328125 136.8843536376953 6586.591796875 137.0615234375 11792.0927734375 141.79588317871094 3433.52783203125 143.1222381591797 6258.2099609375 143.13165283203125 4483.81494140625 148.45529174804688 3347.946533203125 153.20909118652344 4131.54296875 162.74754333496094 5251.4365234375 162.75242614746094 3360.027587890625 162.79180908203125 6500.625 162.79652404785156 4918.232421875 162.8040313720703 9228.66015625 162.80941772460938 4764.20947265625 162.81666564941406 9047.607421875 162.82196044921875 5384.67822265625 162.82933044433594 7071.99755859375 162.83497619628906 7778.07080078125 162.8415985107422 9501.9228515625 162.84780883789062 9338.419921875 162.8533935546875 5754.36181640625 162.86056518554688 11192.3935546875 162.866455078125 8252.7431640625 162.87954711914062 12677.328125 162.8843536376953 6620.3310546875 162.8920440673828 12390.658203125 162.89761352539062 9867.693359375 162.9046173095703 13594.5146484375 162.91014099121094 10386.64453125 162.91708374023438 15042.4287109375 162.9231414794922 14179.2353515625 162.92945861816406 14459.416015625 162.9358367919922 13574.1298828125 162.9418487548828 17261.35546875 162.94851684570312 20459.013671875 162.95472717285156 17439.2578125 162.96070861816406 21263.236328125 162.9671630859375 20792.125 162.9734649658203 23673.689453125 162.97994995117188 25502.955078125 162.9859619140625 30396.001953125 162.9923095703125 30269.59765625 162.998779296875 38762.65234375 163.00474548339844 34050.2890625 163.0114288330078 41935.66015625 163.01739501953125 34174.671875 163.03994750976562 6676489.0 163.0614776611328 32015.578125 163.06790161132812 39730.03515625 163.07424926757812 39405.77734375 163.08009338378906 32507.787109375 163.0869140625 34595.6796875 163.0928192138672 28098.39453125 163.09951782226562 28980.130859375 163.1053466796875 22460.771484375 163.11203002929688 23752.65625 163.11802673339844 20217.265625 163.1248016357422 21662.990234375 163.1302032470703 14307.15234375 163.14366149902344 19044.37109375 163.1494598388672 13621.4443359375 163.15597534179688 13311.869140625 163.16236877441406 12152.513671875 163.1686248779297 13572.826171875 163.17469787597656 10716.1259765625 163.18765258789062 12096.4384765625 163.19387817382812 11505.154296875 163.1996307373047 7588.57861328125 163.21286010742188 10287.9345703125 163.21896362304688 7565.10546875 163.3266143798828 7552.57568359375 163.33099365234375 3322.837158203125 166.1468963623047 2906.78564453125 173.04989624023438 3663.544189453125 173.07388305664062 3375.40771484375 181.0500030517578 5339.2763671875 191.87713623046875 3059.17138671875 191.8928985595703 6412.8955078125 194.3367156982422 3554.343017578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677110 PEPMASS=363.108276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/p_HydroxyPhenyl_LacticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677110 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677110 SCANS=353 88.25171661376953 3766.825927734375 89.53581237792969 3584.123779296875 93.76535034179688 3562.830078125 94.9707260131836 4185.4072265625 96.8658676147461 2971.8896484375 97.90995788574219 3927.001220703125 97.9206314086914 4232.2353515625 97.92935180664062 5079.939453125 97.9376220703125 9098.244140625 97.95038604736328 11193.146484375 97.96092987060547 8799.6796875 97.98243713378906 5337.52978515625 97.99556732177734 6903.46533203125 98.00714111328125 6346.28515625 98.01727294921875 4878.4404296875 98.02589416503906 4115.51123046875 98.03549194335938 8688.5849609375 98.05247497558594 3709.261962890625 98.06314849853516 5013.08203125 98.09075164794922 3906.176025390625 120.19546508789062 5983.7587890625 136.7513427734375 4415.2890625 136.7797393798828 6806.658203125 136.79872131347656 9816.4765625 136.81964111328125 5862.5927734375 136.84698486328125 5513.05322265625 136.89248657226562 6795.00341796875 136.93809509277344 3717.4482421875 136.984375 3735.95166015625 143.04019165039062 4073.04638671875 143.2537078857422 3053.298095703125 146.99278259277344 2762.264404296875 163.03440856933594 5122.505859375 168.0711669921875 6452.36474609375 173.07757568359375 5195.5390625 181.04318237304688 4111.41552734375 194.6742706298828 3210.646728515625 199.21319580078125 11409.875 199.37985229492188 4026.42333984375 202.78994750976562 3260.12548828125 204.04632568359375 2956.432861328125 204.30323791503906 6384.22900390625 204.33822631835938 11831.38671875 204.3717041015625 5075.0185546875 204.38568115234375 4364.068359375 204.42718505859375 8001.951171875 204.50831604003906 10333.3486328125 204.5298309326172 4508.6318359375 204.5925750732422 6981.4716796875 207.49508666992188 6562.66748046875 219.3706817626953 3238.053955078125 236.1674041748047 2922.626708984375 239.54298400878906 3814.705810546875 245.0414581298828 3270.6279296875 249.56854248046875 3236.06884765625 249.7022705078125 3601.171630859375 262.3687744140625 3041.583984375 262.61260986328125 8798.3115234375 270.4188232421875 6185.3994140625 270.4745788574219 4845.87646484375 278.54266357421875 3538.8916015625 278.63824462890625 3149.674072265625 281.4509582519531 3604.52685546875 281.58026123046875 4236.00732421875 283.8451232910156 12223.1572265625 321.1026916503906 3192.432373046875 321.4527282714844 2848.451171875 337.7431640625 4282.15185546875 337.8289489746094 4297.35107421875 337.9275207519531 6569.34716796875 338.1005859375 4082.7783203125 339.6165771484375 3180.184326171875 339.69598388671875 5724.1357421875 339.77294921875 11191.849609375 339.8313293457031 20115.25390625 343.0023498535156 8947.4638671875 348.98175048828125 3755.177490234375 353.19134521484375 4544.57861328125 353.27484130859375 6168.86572265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677111 PEPMASS=385.090332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/p_HydroxyPhenyl_LacticAcid_neg_CID_plasma_30min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677111 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677111 SCANS=352 97.1299057006836 3445.389892578125 97.87210083007812 3329.539306640625 97.8807601928711 3682.55322265625 97.89518737792969 3234.59375 97.9030990600586 11762.728515625 97.91706085205078 4928.53515625 97.92455291748047 4173.75048828125 97.93685150146484 4080.541015625 97.94050598144531 3998.293212890625 97.952392578125 7151.21435546875 97.96582794189453 6059.80908203125 97.97249603271484 10034.4736328125 97.98787689208984 6242.98876953125 98.01038360595703 5401.27197265625 98.0179214477539 4066.18994140625 98.03943634033203 4969.0537109375 98.04643249511719 3562.204833984375 104.11185455322266 2768.9951171875 116.54759216308594 3328.019775390625 119.05034637451172 21282.609375 120.21027374267578 3314.15087890625 122.06879425048828 3077.1611328125 134.03733825683594 12102.5595703125 135.04498291015625 51471.1484375 136.55386352539062 3027.706298828125 136.73373413085938 7450.53125 136.75538635253906 5517.63623046875 136.77891540527344 7360.8564453125 136.8011932373047 3469.520263671875 136.81723022460938 6769.12646484375 136.83114624023438 6518.0927734375 136.86631774902344 5659.6298828125 136.8861541748047 5244.9091796875 136.91445922851562 4525.103515625 136.93289184570312 3420.5224609375 143.1352996826172 4802.8125 157.02691650390625 9141.611328125 163.0398712158203 222707.59375 166.1837615966797 2972.328125 168.07435607910156 3474.237060546875 173.09750366210938 4739.3544921875 180.3826446533203 3126.700927734375 180.98277282714844 3190.287841796875 180.9889373779297 4694.162109375 181.00318908691406 7384.375 181.01145935058594 5558.19091796875 181.01849365234375 5224.32421875 181.0275421142578 4480.05712890625 181.0503692626953 1351572.625 181.07772827148438 5717.6708984375 181.08450317382812 6007.42041015625 181.093017578125 4696.1904296875 181.09910583496094 4888.0625 181.1063690185547 4515.8466796875 198.56483459472656 5528.21240234375 199.21279907226562 9410.9912109375 203.0322265625 205604.9375 204.24542236328125 8208.541015625 204.2776336669922 3994.927978515625 204.33175659179688 6905.66552734375 204.3625946044922 9465.9033203125 204.40390014648438 8508.248046875 204.42945861816406 4761.27783203125 204.4824981689453 4300.96826171875 204.50978088378906 4448.39453125 204.54083251953125 4547.97021484375 204.56716918945312 5317.0068359375 204.6366424560547 3935.47607421875 207.49851989746094 6658.44873046875 248.06581115722656 3104.313720703125 262.5874938964844 3333.183349609375 262.6157531738281 6816.51611328125 270.4572448730469 5669.04736328125 277.02044677734375 5435.419921875 280.2160949707031 4503.203125 280.4134216308594 4584.39697265625 280.590576171875 4937.8623046875 280.7696533203125 3347.791748046875 281.08782958984375 3575.17236328125 283.8486328125 11058.5927734375 307.7391052246094 3437.810302734375 313.2507629394531 3541.431884765625 337.60687255859375 4278.3662109375 337.7839660644531 6040.87939453125 338.9539489746094 3860.18115234375 339.73272705078125 4414.37646484375 339.83447265625 27897.759765625 339.88592529296875 6138.94091796875 342.91986083984375 4382.42041015625 343.00677490234375 7721.70654296875 353.2644348144531 4167.08349609375 367.91705322265625 3109.84130859375 388.7352600097656 3535.457275390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677112 PEPMASS=181.050552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/p_HydroxyPhenyl_LacticAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=p_hydroxyphenyl_lactic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=OC(CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677112 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677112 SCANS=408 56.36064147949219 4963.61181640625 56.36308288574219 9369.466796875 56.37026596069336 9188.41796875 56.37495040893555 19593.537109375 56.37873077392578 8496.7119140625 56.382965087890625 12428.908203125 56.38602828979492 21587.3125 56.38873291015625 15564.4970703125 56.39307403564453 12714.4296875 56.39578628540039 5674.48046875 56.39946365356445 22514.818359375 56.40280532836914 7167.62255859375 56.408424377441406 3199.9326171875 56.41116714477539 8638.576171875 56.41554260253906 11901.958984375 56.417945861816406 12200.3583984375 56.42256164550781 11187.3046875 56.42564010620117 13530.40625 56.4283561706543 10215.732421875 56.43210983276367 9536.3134765625 56.43621826171875 9976.388671875 56.43781661987305 10015.8369140625 56.44093704223633 8890.1669921875 56.44407272338867 9370.2529296875 56.44831085205078 10861.373046875 56.45399856567383 4981.61328125 56.45655059814453 4931.27001953125 56.46036148071289 12168.98046875 56.47260665893555 11466.4697265625 56.476436614990234 3791.090576171875 56.484832763671875 8583.4921875 56.491146087646484 2753.409912109375 56.495018005371094 3020.987548828125 56.497310638427734 4420.75048828125 56.5089225769043 3282.856689453125 58.23051071166992 3332.080078125 65.74823760986328 2597.46923828125 70.49987030029297 3114.3134765625 71.21222686767578 2911.1845703125 72.39027404785156 5367.330078125 72.40123748779297 6001.572265625 72.40719604492188 9909.2099609375 72.4125747680664 6415.11376953125 72.41997528076172 11139.1796875 72.42369842529297 15461.8623046875 72.42719268798828 6561.34375 72.43080139160156 5120.7529296875 72.43341827392578 4743.36962890625 72.43879699707031 10321.6123046875 72.44273376464844 6178.0048828125 72.44657897949219 3690.90673828125 72.45230865478516 5702.90283203125 72.45884704589844 12556.23046875 72.46331024169922 4201.56396484375 72.46707916259766 5495.82373046875 72.47124481201172 4205.07080078125 72.47806549072266 18131.671875 72.48407745361328 4707.7294921875 72.49208068847656 3660.15478515625 72.49658203125 8717.8916015625 72.5091552734375 4732.8544921875 72.51445007324219 3931.420166015625 72.52246856689453 2708.093505859375 72.52762603759766 7486.13232421875 72.53923034667969 3819.10791015625 72.54476928710938 5383.64697265625 72.99335479736328 48613.890625 73.9032211303711 2963.163330078125 76.9840087890625 4591.39453125 83.47769165039062 3069.651611328125 85.03988647460938 16375.9580078125 87.97296905517578 3938.322998046875 88.00353240966797 3214.06689453125 88.02820587158203 3682.741455078125 93.03485870361328 9370.07421875 95.04207611083984 3315.372314453125 96.37057495117188 2942.43701171875 96.38654327392578 4945.10888671875 96.3922348022461 6397.806640625 96.41542053222656 8585.5078125 96.41992950439453 10576.5546875 96.43030548095703 5334.6337890625 96.44564056396484 5567.3876953125 96.46077728271484 4433.99853515625 96.4752197265625 8695.2421875 96.49964904785156 10533.5458984375 96.52670288085938 6572.98583984375 96.5402603149414 3910.63623046875 96.55315399169922 4479.15966796875 96.59324645996094 5314.41796875 102.49327087402344 4190.56103515625 107.05009460449219 5530.5546875 107.95494079589844 3375.257080078125 117.09120178222656 3425.017578125 119.05034637451172 118930.5390625 120.28729248046875 9613.4765625 129.82264709472656 3190.948974609375 130.4490966796875 3245.406005859375 134.6580352783203 7594.05078125 134.66465759277344 7676.951171875 134.67510986328125 4314.2626953125 134.69114685058594 3934.3828125 134.7128448486328 5104.17822265625 134.74920654296875 9149.275390625 134.77272033691406 5056.66455078125 134.7985076904297 3456.92431640625 134.9384765625 3653.890869140625 134.94129943847656 3546.68896484375 135.04515075683594 587943.0625 137.06085205078125 6790.56982421875 143.15158081054688 8622.603515625 157.10980224609375 4842.57958984375 162.2416534423828 4167.45556640625 162.8920440673828 7684.24072265625 162.8977508544922 7398.85302734375 162.9045867919922 8198.208984375 162.9099578857422 5651.18798828125 162.9423370361328 12571.0908203125 162.9485626220703 9546.986328125 162.9542999267578 13546.7392578125 162.960693359375 10809.90234375 162.9674530029297 16716.9375 162.9730224609375 11723.6123046875 162.98007202148438 19193.109375 162.98548889160156 14156.0751953125 162.99264526367188 22352.578125 162.99847412109375 22407.59765625 163.0050506591797 24875.35546875 163.0113983154297 26340.498046875 163.01687622070312 19375.537109375 163.0399169921875 4324598.5 163.054931640625 38939.05859375 163.06077575683594 26603.76953125 163.06777954101562 23705.64453125 163.0742645263672 24361.908203125 163.08018493652344 21089.830078125 163.08668518066406 20203.958984375 163.09327697753906 22676.435546875 163.0987548828125 13037.572265625 163.10572814941406 16594.837890625 163.11178588867188 12950.8642578125 163.13119506835938 13072.6650390625 163.13626098632812 8521.1669921875 163.14364624023438 11128.3349609375 163.1494598388672 8163.9853515625 163.17520141601562 8968.6240234375 163.18051147460938 5297.79638671875 163.1941375732422 9058.7705078125 168.2960968017578 4246.5634765625 173.21347045898438 5133.87939453125 191.92694091796875 11063.8388671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677113 PEPMASS=149.059586 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677113 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677113 SCANS=1097 50.268280029296875 3112.11279296875 58.08133316040039 3054.602294921875 58.583412170410156 2697.175537109375 58.58491516113281 2538.8232421875 58.594669342041016 5648.9990234375 58.59918975830078 4752.35693359375 58.61275863647461 4770.98583984375 58.65934753417969 3205.113525390625 58.90766525268555 2977.335205078125 64.2755355834961 3174.991455078125 65.75564575195312 3330.476806640625 67.95025634765625 3148.191162109375 70.3893814086914 3327.576904296875 73.75837707519531 4325.9013671875 73.7861557006836 10911.666015625 73.79109954833984 4032.59814453125 73.95124816894531 2937.14453125 75.25824737548828 3923.226318359375 75.26704406738281 4515.70654296875 75.2790298461914 3814.444580078125 75.29580688476562 2995.6650390625 75.51055145263672 3048.010009765625 78.20521545410156 3249.8447265625 80.79045104980469 3286.305908203125 94.27576446533203 2887.691162109375 100.21955871582031 3249.720703125 105.05245208740234 6753.45263671875 105.05553436279297 9772.9794921875 105.07048034667969 1532984.5 105.0818099975586 5579.29541015625 105.08488464355469 9748.4326171875 107.42536926269531 3595.0439453125 120.17530822753906 4146.74609375 120.63568115234375 3177.71142578125 121.64682006835938 3222.555908203125 131.05014038085938 5861.75390625 139.9673309326172 4736.4697265625 143.01834106445312 4364.400390625 148.96878051757812 6863.53564453125 148.9741973876953 4595.794921875 148.9786376953125 4798.75927734375 148.9852294921875 7326.14501953125 148.98989868164062 5427.0927734375 148.99612426757812 7745.830078125 149.00152587890625 8528.7958984375 149.00694274902344 7965.109375 149.01226806640625 7855.60205078125 149.0178985595703 9831.4814453125 149.0236358642578 13076.9453125 149.02845764160156 9882.1640625 149.03472900390625 18115.79296875 149.05984497070312 2509690.75 149.07864379882812 11510.8916015625 149.0839080810547 13416.1708984375 149.0891571044922 11415.9052734375 149.0950164794922 13449.3388671875 149.1002197265625 9768.5546875 149.10598754882812 10856.158203125 149.1110382080078 7672.640625 149.1171417236328 8815.7890625 149.1219482421875 6031.5224609375 149.13372802734375 7078.63525390625 149.13792419433594 4543.36669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677114 PEPMASS=299.126312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677114 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677114 SCANS=1127 73.75230407714844 4589.83056640625 73.75799560546875 4932.8427734375 73.77664947509766 5991.0546875 73.78064727783203 5527.01171875 73.78807067871094 3085.887939453125 75.27723693847656 5698.39794921875 84.9648208618164 3779.512939453125 86.8106460571289 3371.50634765625 99.91748046875 3505.478515625 100.21476745605469 3087.2724609375 105.88880920410156 3022.894775390625 106.67202758789062 2980.88330078125 107.14347839355469 2838.236572265625 134.9235076904297 3329.784912109375 139.95950317382812 3299.84326171875 143.0136260986328 4244.44287109375 165.9242401123047 4171.83544921875 165.94461059570312 4959.32763671875 165.97349548339844 5400.51708984375 165.98513793945312 6378.5849609375 166.0039520263672 8250.2041015625 166.0579071044922 3320.001953125 167.6255340576172 4021.44189453125 170.94187927246094 3656.6337890625 191.73992919921875 4290.05126953125 206.93582153320312 4470.75 209.15289306640625 4443.8017578125 209.17315673828125 2885.884033203125 215.2566680908203 3096.29345703125 217.35450744628906 3741.74267578125 218.6971893310547 3155.5390625 220.760986328125 2859.6171875 242.65965270996094 3372.113037109375 250.94580078125 2833.82177734375 262.02398681640625 3633.6923828125 281.28314208984375 3209.860107421875 291.0520935058594 3408.522216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677115 PEPMASS=321.108063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677115 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677115 SCANS=1110 75.25298309326172 3303.790283203125 75.2706527709961 3500.2353515625 75.33281707763672 4116.9345703125 88.94889068603516 4312.74365234375 91.30055236816406 3526.992919921875 93.35968780517578 3419.295166015625 95.3757095336914 3078.5615234375 100.25091552734375 4278.126953125 115.99989318847656 3915.41748046875 122.3325424194336 3727.688232421875 137.8217010498047 3152.7548828125 139.95343017578125 3798.417236328125 143.0133514404297 5613.49169921875 144.98580932617188 3488.140625 149.05953979492188 57233.3984375 150.2826690673828 3452.77880859375 153.91201782226562 4010.306396484375 166.077880859375 8316.3251953125 166.0991668701172 3428.69873046875 166.10845947265625 3512.0693359375 166.14035034179688 6225.01416015625 191.73948669433594 5086.3408203125 198.7295684814453 5038.38232421875 209.06993103027344 6152.39501953125 209.1136932373047 4517.99755859375 209.23471069335938 5011.0439453125 239.50978088378906 5076.94873046875 261.8974914550781 6500.17626953125 290.48175048828125 3655.53857421875 331.3981628417969 4139.14013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677116 PEPMASS=149.059845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677116 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677116 SCANS=1097 50.674659729003906 2763.223388671875 53.86549758911133 2654.061279296875 57.47397232055664 2658.639404296875 57.93952178955078 3025.71826171875 58.48134994506836 2820.109375 58.50418472290039 4729.05615234375 58.52244186401367 3122.380615234375 58.52489471435547 3167.150634765625 58.52677536010742 2814.33984375 58.542301177978516 3943.7802734375 61.85308074951172 2848.99462890625 62.44021987915039 3168.861328125 66.02044677734375 3089.879150390625 68.38021850585938 3136.243896484375 71.9363784790039 3264.365234375 72.52204132080078 3030.7294921875 72.69674682617188 3529.261474609375 73.75847625732422 5045.61865234375 73.76773834228516 7131.57421875 73.77779388427734 5273.47314453125 73.78114318847656 3815.261962890625 75.12557983398438 3600.28759765625 75.1435775756836 4950.96484375 75.2038803100586 2983.9921875 80.71583557128906 3131.1845703125 82.89485168457031 2900.140869140625 100.03800964355469 3610.34228515625 100.04239654541016 4016.088623046875 100.10114288330078 4350.8232421875 100.12885284423828 4069.361328125 105.04595947265625 8578.509765625 105.04891967773438 5893.67626953125 105.05562591552734 8728.8017578125 105.05866241455078 6681.0361328125 105.07049560546875 1560838.125 105.08142852783203 6963.87060546875 105.08824157714844 8244.5126953125 105.09131622314453 7870.6376953125 108.11106872558594 3040.88818359375 120.0438232421875 3068.656494140625 142.86422729492188 5302.01220703125 146.1536407470703 3664.2587890625 148.96885681152344 5897.044921875 148.99635314941406 7030.7900390625 149.00729370117188 8938.9013671875 149.0112762451172 5494.9853515625 149.0184783935547 9042.58984375 149.0232391357422 9685.7666015625 149.02899169921875 9218.236328125 149.0341033935547 11045.46875 149.0399169921875 10219.798828125 149.0598602294922 2032686.375 149.07789611816406 7670.70068359375 149.08352661132812 9087.8447265625 149.08973693847656 12383.3828125 149.0945587158203 9125.833984375 149.10018920898438 7579.611328125 149.106201171875 8457.05078125 149.1103515625 5187.56640625 149.1173095703125 7394.4169921875 149.12144470214844 4541.86767578125 149.1283721923828 7738.39599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677117 PEPMASS=299.126556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677117 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677117 SCANS=1107 73.74258422851562 4610.90673828125 73.74720764160156 2953.363525390625 73.74967956542969 2829.277587890625 73.76720428466797 4400.72412109375 73.77063751220703 3847.794189453125 75.13890075683594 4621.8671875 75.14875793457031 3294.57470703125 78.60197448730469 3931.822021484375 84.95050048828125 4437.0732421875 86.82391357421875 3230.400634765625 87.1672134399414 2924.828369140625 88.78449249267578 3030.526611328125 95.324951171875 2960.355712890625 97.7922134399414 3203.13427734375 100.03024291992188 3138.516845703125 100.13557434082031 3058.958251953125 100.14667510986328 2810.709716796875 100.15036010742188 2687.780029296875 101.60140228271484 3221.126708984375 118.26480102539062 3255.30517578125 142.8717803955078 3269.05712890625 152.721435546875 3694.0986328125 165.92605590820312 8043.1484375 165.9470977783203 5286.56005859375 165.96339416503906 6671.3720703125 165.97412109375 3269.06689453125 166.000244140625 4212.2705078125 174.61985778808594 3128.400390625 176.7715606689453 3014.62890625 182.41241455078125 3165.818603515625 185.33197021484375 3289.586669921875 191.5491943359375 4562.0390625 198.70184326171875 3466.20556640625 201.04855346679688 3404.6484375 206.65045166015625 3128.3115234375 207.70223999023438 3246.26611328125 208.69140625 4531.87451171875 208.9837646484375 3638.75390625 219.8197021484375 3053.27001953125 239.27313232421875 3911.41015625 261.91851806640625 4839.6494140625 303.87225341796875 3135.960693359375 304.5007019042969 3869.567626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677118 PEPMASS=321.108154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677118 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677118 SCANS=1114 75.12669372558594 4014.1689453125 75.13909912109375 4772.17822265625 75.1453857421875 4085.01416015625 75.18125915527344 4344.2158203125 75.1999282836914 4253.79833984375 78.44337463378906 3374.56689453125 81.23259735107422 3216.271240234375 84.95000457763672 4605.5302734375 84.96770477294922 3373.439697265625 89.59112548828125 4035.5341796875 100.0392074584961 4875.857421875 104.76886749267578 3897.327880859375 120.05008697509766 4258.669921875 123.96319580078125 3295.488525390625 139.31068420410156 3762.373291015625 139.718994140625 4738.5224609375 142.86831665039062 5221.70361328125 149.0598602294922 53632.9375 158.64942932128906 3220.10107421875 159.3271942138672 3794.475341796875 165.98678588867188 7517.29296875 166.04818725585938 7883.74951171875 167.6256866455078 4589.88525390625 191.54718017578125 7067.0439453125 198.70233154296875 6275.3720703125 208.7847137451172 4479.67138671875 217.34800720214844 3674.488525390625 261.9117126464844 7521.25244140625 272.4086608886719 4072.328857421875 299.92193603515625 4543.59423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677119 PEPMASS=149.059601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677119 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677119 SCANS=1370 58.93440628051758 2880.18798828125 59.58479690551758 6060.228515625 59.58702087402344 5331.31494140625 65.32537078857422 2906.219482421875 71.54882049560547 2901.537353515625 73.73246765136719 10265.5986328125 73.75074768066406 4698.7890625 73.75498962402344 4295.25048828125 76.57303619384766 3974.3603515625 76.62584686279297 3290.203857421875 77.03899383544922 3181.03076171875 92.60360717773438 2833.719970703125 101.88709259033203 3846.865478515625 101.91654968261719 3328.458251953125 105.0459976196289 6873.6611328125 105.049072265625 7690.70654296875 105.05200958251953 5112.90380859375 105.0557632446289 10706.9794921875 105.0583724975586 4952.75 105.07048797607422 1478088.5 105.08822631835938 9195.646484375 105.09107208251953 5095.47119140625 111.38880157470703 3001.994140625 113.51911926269531 3589.41064453125 141.09222412109375 3266.755615234375 142.3772735595703 3330.532470703125 145.53854370117188 3423.876953125 148.7765655517578 5576.77685546875 148.84237670898438 5435.50048828125 148.84735107421875 5769.1083984375 148.85888671875 7015.93798828125 148.86363220214844 4822.90869140625 148.8975372314453 11290.4189453125 148.91384887695312 9340.5234375 148.91864013671875 8664.7880859375 148.92478942871094 10769.87109375 148.92909240722656 8302.3857421875 148.93577575683594 12526.435546875 148.94061279296875 9770.9755859375 148.9466094970703 11222.23828125 148.9517822265625 11066.9130859375 148.95750427246094 13260.26171875 148.96310424804688 13729.328125 148.9683380126953 13725.1865234375 148.9737548828125 12837.4931640625 148.97943115234375 15129.7001953125 148.98509216308594 16946.57421875 148.99026489257812 18735.08203125 148.99620056152344 22619.779296875 149.00099182128906 17652.103515625 149.00706481933594 24549.9375 149.0123291015625 24949.828125 149.01791381835938 27381.703125 149.02369689941406 35870.2578125 149.0281982421875 27552.658203125 149.03477478027344 46435.64453125 149.03903198242188 27745.63671875 149.059814453125 6438866.5 149.0789031982422 31953.67578125 149.08346557617188 29423.8203125 149.08961486816406 42362.09765625 149.09445190429688 27995.021484375 149.10049438476562 30715.435546875 149.1058349609375 28191.193359375 149.11138916015625 24280.134765625 149.1169891357422 23027.27734375 149.1218719482422 16792.185546875 149.12818908691406 22719.26171875 149.13314819335938 15507.6650390625 149.1388702392578 16545.349609375 149.14451599121094 16161.7021484375 149.1497802734375 13167.376953125 149.15562438964844 14187.267578125 149.16036987304688 10071.18359375 149.16673278808594 14014.548828125 149.1715087890625 9320.501953125 149.17770385742188 12207.1044921875 149.1824188232422 7950.30419921875 149.1887664794922 12315.7275390625 149.19381713867188 9120.779296875 149.1993865966797 8160.552734375 149.2050018310547 7542.8037109375 149.21047973632812 8556.486328125 149.21644592285156 9196.6123046875 149.22064208984375 6495.44384765625 149.2272186279297 7267.29443359375 149.23223876953125 6851.439453125 149.2383270263672 8522.65234375 149.24371337890625 6682.13623046875 149.24871826171875 5893.2744140625 149.25497436523438 7192.11376953125 149.2592315673828 4869.498046875 149.2660369873047 7013.65380859375 149.26986694335938 3967.323486328125 149.2825164794922 6793.59130859375 149.28656005859375 3889.39697265625 149.2936248779297 6174.8369140625 149.29818725585938 4201.859375 149.38748168945312 5324.26025390625 149.3917694091797 3382.955322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677120 PEPMASS=299.12616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677120 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677120 SCANS=1372 72.45672607421875 2891.522216796875 73.72954559326172 6126.18310546875 73.7332763671875 5016.8896484375 73.73779296875 4158.97412109375 73.74974060058594 6475.1904296875 73.76435089111328 2882.213134765625 75.03701782226562 3306.341552734375 76.5291748046875 3680.867431640625 76.53534698486328 3389.30712890625 80.71379089355469 2947.566650390625 86.29451751708984 2836.805908203125 93.23946380615234 3171.998291015625 94.21348571777344 2899.805908203125 94.49031829833984 3040.584228515625 101.90796661376953 4072.864501953125 101.98521423339844 2792.39453125 126.07315063476562 3470.2607421875 128.21522521972656 3343.307861328125 128.32546997070312 3151.473388671875 139.3531494140625 3216.8916015625 142.34600830078125 4302.9140625 149.05963134765625 75478.7734375 158.5442352294922 3166.1591796875 165.88015747070312 5919.00439453125 165.8916015625 4734.83544921875 165.9169464111328 8955.56640625 165.93931579589844 4903.94189453125 165.9556884765625 4912.6513671875 172.7681884765625 3799.156005859375 178.22726440429688 3522.709228515625 193.89772033691406 3108.85888671875 200.6916046142578 4224.10791015625 206.56472778320312 3117.219482421875 212.59945678710938 3214.04736328125 212.6328125 5431.47607421875 212.6988525390625 4496.13818359375 212.7207489013672 3391.555908203125 255.67337036132812 3640.220947265625 269.95501708984375 4006.367919921875 277.3185119628906 2920.19189453125 285.467041015625 3546.68994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677121 PEPMASS=321.108154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677121 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677121 SCANS=1390 75.5721435546875 3196.41748046875 76.5835189819336 3105.43115234375 76.64189147949219 2800.5458984375 77.90140533447266 3144.1103515625 84.90290069580078 4181.58447265625 84.91537475585938 3869.488525390625 92.68680572509766 3610.306640625 111.51709747314453 3138.7060546875 129.4556427001953 2823.701904296875 129.71847534179688 3064.285400390625 136.94085693359375 3263.186767578125 137.951416015625 3480.3388671875 142.37937927246094 3122.05615234375 142.4193878173828 4048.64892578125 142.4934539794922 3523.22705078125 149.0597686767578 156525.5 157.04031372070312 3257.189453125 165.87765502929688 4258.33740234375 165.9187469482422 6398.60302734375 165.9473114013672 4313.24072265625 172.9008331298828 3027.2197265625 173.76036071777344 3147.763671875 179.68966674804688 3721.7919921875 183.3540802001953 2883.656494140625 198.44427490234375 4951.34521484375 205.8917694091797 3923.71728515625 206.8212127685547 3941.7490234375 212.6958465576172 3654.381591796875 212.80226135253906 4251.470703125 212.82594299316406 3139.50537109375 217.30963134765625 3382.37890625 229.51866149902344 3360.54443359375 238.8384246826172 3520.60693359375 295.9492492675781 3316.67822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677122 PEPMASS=149.059814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677122 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677122 SCANS=1397 54.09292984008789 3043.039794921875 57.138771057128906 2906.486083984375 57.277732849121094 3136.572509765625 59.42258071899414 3114.3095703125 59.593963623046875 3179.485107421875 59.60658264160156 4395.53076171875 59.64765167236328 3400.380126953125 59.66107177734375 3440.41748046875 59.98016357421875 2941.658935546875 69.03770446777344 3202.100341796875 73.73876953125 5435.1455078125 73.74124145507812 4839.17333984375 73.74700927734375 4557.4296875 73.74848937988281 4765.3837890625 73.7529296875 4067.01220703125 73.75790405273438 4845.90478515625 73.7646255493164 3548.991455078125 73.77362823486328 3290.45166015625 76.5589828491211 4756.35400390625 76.58992004394531 2834.170654296875 84.38306427001953 2853.287353515625 85.51744079589844 3136.765869140625 85.54698944091797 3146.55224609375 87.1994400024414 3200.58203125 91.79925537109375 3102.311279296875 92.54464721679688 2718.50439453125 95.36286163330078 3051.8212890625 101.03890228271484 3360.724853515625 101.92683410644531 3948.733154296875 105.0335464477539 3354.54833984375 105.03599548339844 6907.87841796875 105.03952026367188 5988.6435546875 105.0459976196289 8726.7158203125 105.04885864257812 5815.248046875 105.05583190917969 9325.826171875 105.07046508789062 1494863.0 105.08181762695312 9335.5146484375 105.08831787109375 10526.279296875 105.09107208251953 6440.39501953125 110.53776550292969 3040.076416015625 120.03975677490234 3316.976318359375 121.1994400024414 3015.9921875 139.19847106933594 3642.2333984375 140.9136505126953 3041.514892578125 142.35491943359375 3875.490966796875 142.44662475585938 4504.43212890625 142.85894775390625 3448.907470703125 148.5350341796875 5726.2958984375 148.8148956298828 4829.40283203125 148.81988525390625 4335.5986328125 148.85317993164062 6401.3095703125 148.85804748535156 4246.865234375 148.87513732910156 5873.5341796875 148.8806915283203 7317.5751953125 148.88526916503906 4973.87060546875 148.89744567871094 9254.669921875 148.9015655517578 5548.85302734375 148.9075164794922 5404.41357421875 148.9140167236328 11420.548828125 148.9302978515625 10532.4892578125 148.93487548828125 8076.32958984375 148.9469451904297 13626.95703125 148.9510040283203 9523.5400390625 148.95748901367188 9973.9814453125 148.96278381347656 11537.6435546875 148.96876525878906 14494.3974609375 148.9733428955078 12252.4609375 148.97962951660156 17437.21484375 148.98509216308594 17249.53125 148.99008178710938 14665.486328125 148.9959716796875 18780.033203125 149.00149536132812 20556.388671875 149.00697326660156 21746.9765625 149.01235961914062 24566.642578125 149.01812744140625 27405.115234375 149.02328491210938 28767.361328125 149.02874755859375 28915.216796875 149.03475952148438 40895.453125 149.05978393554688 6074467.5 149.07884216308594 31849.4609375 149.08348083496094 28479.32421875 149.0895233154297 37638.8515625 149.0947265625 30415.20703125 149.10040283203125 26666.220703125 149.10577392578125 25458.041015625 149.11151123046875 23661.12890625 149.11647033691406 17610.4453125 149.12266540527344 22335.697265625 149.12770080566406 17097.935546875 149.13348388671875 15724.3740234375 149.13868713378906 14494.9130859375 149.14454650878906 14872.55859375 149.14976501464844 12323.70703125 149.15567016601562 14532.96484375 149.16079711914062 11825.1484375 149.16651916503906 10774.76953125 149.17149353027344 8292.9873046875 149.17759704589844 10493.162109375 149.18310546875 10274.7333984375 149.18826293945312 7747.38818359375 149.19384765625 7536.0947265625 149.1996307373047 9107.00390625 149.20501708984375 7808.9248046875 149.21063232421875 8318.140625 149.21595764160156 7006.8369140625 149.22109985351562 5275.0703125 149.22750854492188 10050.7490234375 149.23828125 7153.705078125 149.243896484375 6346.05029296875 149.2484130859375 5517.95849609375 149.2549591064453 7180.310546875 149.2598114013672 5829.146484375 149.2657928466797 5842.6572265625 149.27090454101562 4608.3466796875 149.58668518066406 3828.0908203125 149.59091186523438 3090.01806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677123 PEPMASS=299.126343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677123 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677123 SCANS=1395 70.64900207519531 3035.17041015625 73.7022705078125 7934.79736328125 73.70589447021484 6280.931640625 73.71544647216797 3777.62548828125 73.91200256347656 3270.05029296875 76.58171844482422 3787.34033203125 76.6001205444336 4988.177734375 76.6775131225586 3492.003173828125 84.98059844970703 3434.5009765625 91.6979751586914 3503.6591796875 101.28003692626953 3991.766357421875 114.55284118652344 3214.758544921875 117.31399536132812 3325.194091796875 127.12110137939453 3409.853759765625 143.47625732421875 3471.952880859375 149.059814453125 120167.921875 160.81410217285156 3600.220703125 162.1588592529297 3036.2177734375 165.76808166503906 3908.530029296875 165.82846069335938 10802.052734375 165.84730529785156 5474.953125 165.86227416992188 5703.71142578125 165.91151428222656 3888.097900390625 171.54251098632812 3409.78515625 198.42657470703125 5014.220703125 206.7800750732422 3863.060302734375 212.83322143554688 4682.6357421875 212.9278106689453 4775.6298828125 215.55184936523438 3384.04736328125 221.25161743164062 3634.55322265625 242.67735290527344 3284.81396484375 245.66490173339844 3170.8203125 261.7083435058594 5522.3564453125 264.17431640625 3288.055419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677124 PEPMASS=321.107971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPropionicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PhenylPropionicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CCC(=O)O INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=107.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677124 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677124 SCANS=1425 76.5954360961914 3259.4951171875 76.5993881225586 3516.692626953125 76.60636901855469 5009.154296875 76.61856842041016 3506.40380859375 76.6354751586914 3175.077392578125 80.00767517089844 2906.450439453125 85.02632141113281 2997.6865234375 90.48824310302734 2772.10546875 94.94487762451172 2973.404052734375 96.03074645996094 2983.4775390625 98.41427612304688 3179.588623046875 101.97725677490234 3589.58056640625 102.06161499023438 3193.33349609375 105.79537200927734 3907.246337890625 108.91169738769531 3110.93603515625 109.58966827392578 3463.833740234375 114.552001953125 3646.212890625 115.83794403076172 3218.74267578125 116.46601104736328 3147.404541015625 123.79061126708984 3661.0634765625 129.25515747070312 3512.349609375 142.47007751464844 3656.140869140625 149.05982971191406 117882.65625 165.7831573486328 3711.27490234375 165.81729125976562 3493.23583984375 165.8334197998047 5786.2275390625 165.85980224609375 9872.0224609375 165.8911590576172 3742.2099609375 165.90257263183594 3777.826416015625 165.94276428222656 3591.85986328125 170.841552734375 3418.233642578125 171.3834686279297 2983.439208984375 172.8765106201172 3057.982421875 190.6809539794922 7204.6279296875 190.70765686035156 6274.61328125 190.72825622558594 3357.314453125 198.4193115234375 3878.750244140625 200.5352020263672 3702.457275390625 210.5800018310547 3213.0625 212.74755859375 3809.107177734375 212.8276824951172 4752.41748046875 223.52012634277344 3384.1357421875 230.4014892578125 3087.254150390625 239.3483123779297 3508.53466796875 248.65420532226562 3477.996337890625 261.7176208496094 3329.199951171875 318.7875061035156 3536.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677125 PEPMASS=163.040085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPyruvicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677125 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677125 SCANS=540 50.606971740722656 4208.0654296875 51.715999603271484 3815.56787109375 56.39242935180664 4420.767578125 56.39603042602539 3900.768798828125 56.40144348144531 8280.84765625 56.40420913696289 16377.267578125 56.4083366394043 14644.720703125 56.41373062133789 18241.212890625 56.41641616821289 18747.958984375 56.42123031616211 21448.73828125 56.426300048828125 10421.857421875 56.42921447753906 7451.568359375 56.43136215209961 18834.505859375 56.43608856201172 18928.638671875 56.43947219848633 10866.9619140625 56.44166946411133 13462.6181640625 56.44462203979492 20536.7421875 56.44948196411133 7667.28662109375 56.451133728027344 4442.61328125 56.45322799682617 3481.821044921875 56.45604705810547 13901.677734375 56.46116638183594 7810.3525390625 56.46371841430664 6312.5458984375 56.46608352661133 11348.9033203125 56.46909713745117 9622.103515625 56.47275161743164 8123.9423828125 56.47575759887695 4460.5458984375 56.47868347167969 12720.0576171875 56.4818000793457 10418.609375 56.48451614379883 8873.5791015625 56.49095153808594 10077.6318359375 56.49428939819336 8848.322265625 56.50335693359375 9158.3056640625 56.506534576416016 6826.0048828125 56.50898742675781 3854.107177734375 56.51572036743164 3769.754638671875 56.5186767578125 3072.449951171875 56.52227020263672 3254.670166015625 56.52798843383789 3929.639404296875 56.5405158996582 3802.781982421875 56.55559539794922 5352.76123046875 62.842159271240234 3224.34423828125 68.48416900634766 3539.931640625 69.12583923339844 3914.964599609375 69.45207214355469 3490.65185546875 71.44144439697266 2830.256591796875 72.4410171508789 4924.80908203125 72.44735717773438 6763.19873046875 72.45537567138672 4181.947265625 72.45919036865234 13309.1767578125 72.4664535522461 14146.375 72.47310638427734 4324.6103515625 72.47720336914062 8705.3916015625 72.48096466064453 8919.115234375 72.48507690429688 9976.67578125 72.48761749267578 8497.2177734375 72.49827575683594 13601.447265625 72.50713348388672 5721.86181640625 72.5136947631836 3679.072021484375 72.51700592041016 8806.943359375 72.52371215820312 7162.0400390625 72.53174591064453 8485.7275390625 72.53655242919922 4404.1884765625 72.541259765625 5240.8876953125 72.54997253417969 8363.296875 72.5550537109375 5332.7197265625 72.5592041015625 3580.27392578125 72.56776428222656 7248.85986328125 72.57350158691406 3545.710205078125 76.97880554199219 3395.500244140625 85.02318572998047 4146.28369140625 85.0367431640625 8901.474609375 85.04124450683594 11366.86328125 85.04581451416016 4386.05859375 85.05333709716797 6063.1494140625 88.07471466064453 3179.356201171875 92.05863189697266 23454.76171875 93.16024780273438 3075.653076171875 96.44738006591797 3478.454345703125 96.46202850341797 6134.86328125 96.4668960571289 7535.5068359375 96.47447967529297 10186.7734375 96.48934173583984 6625.22900390625 96.49453735351562 8649.5205078125 96.50138092041016 6126.33056640625 96.52136993408203 6384.03369140625 96.53507995605469 5262.07958984375 96.54560089111328 5141.8232421875 96.5499496459961 5783.609375 96.55729675292969 4094.682861328125 96.56487274169922 5141.96044921875 96.57344055175781 7453.2197265625 96.58412170410156 3226.726806640625 96.59364318847656 4933.099609375 96.60122680664062 5906.830078125 96.73192596435547 3885.443603515625 98.19343566894531 3068.379150390625 112.12646484375 3116.20068359375 115.40612030029297 3810.5068359375 120.27942657470703 10836.208984375 120.80071258544922 2977.790771484375 132.17686462402344 3744.91650390625 134.7339630126953 6011.29296875 134.74575805664062 5093.82763671875 134.75743103027344 4063.0361328125 134.76638793945312 6759.79541015625 134.7796173095703 3797.978515625 134.7903594970703 4566.7431640625 134.8028564453125 3943.522216796875 134.82688903808594 3922.894775390625 134.8359832763672 8386.0908203125 134.8553466796875 3432.97998046875 134.88623046875 5418.8740234375 134.89987182617188 3485.173828125 134.9308319091797 3538.04443359375 139.07382202148438 3756.171142578125 143.1425018310547 8771.37109375 168.27633666992188 4181.1845703125 171.03836059570312 3689.798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677126 PEPMASS=349.069122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PhenylPyruvicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=phenyl pyruvic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=997.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677126 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677126 SCANS=551 85.03563690185547 4314.86669921875 85.04813385009766 13849.15625 85.06109619140625 4835.63623046875 92.23493957519531 3202.76318359375 96.43592071533203 5309.77734375 96.45547485351562 8009.814453125 96.46321105957031 11095.416015625 96.47102355957031 6029.55810546875 96.47673034667969 7506.81494140625 96.48399353027344 4667.2783203125 96.4940185546875 3276.379150390625 96.49860382080078 2900.907470703125 96.50711059570312 4875.8310546875 96.51859283447266 5952.193359375 96.53065490722656 5561.7412109375 96.54690551757812 4947.15380859375 96.55795288085938 8489.7783203125 96.58589172363281 6461.88427734375 96.6130599975586 6543.55908203125 110.85050964355469 3968.422119140625 117.13187408447266 3044.208740234375 120.26707458496094 3366.4306640625 120.28144073486328 8708.8193359375 130.21307373046875 2995.901611328125 134.675048828125 3676.363525390625 134.706298828125 5754.35546875 134.7178955078125 7307.49072265625 134.73240661621094 4124.0322265625 134.7655487060547 7744.83154296875 134.79212951660156 3867.36865234375 134.81394958496094 5083.88623046875 134.83096313476562 8724.4833984375 134.865966796875 3905.5380859375 139.07347106933594 3878.12744140625 143.14532470703125 10627.6181640625 157.1041717529297 4563.12744140625 163.04049682617188 14868.392578125 164.28152465820312 3485.630859375 168.27857971191406 5236.86328125 169.2969207763672 3411.522216796875 185.02194213867188 21568.0078125 191.34666442871094 3026.1328125 191.91799926757812 10008.564453125 198.8938446044922 7321.85205078125 199.5679931640625 10647.8310546875 201.22508239746094 5546.68017578125 201.24700927734375 6323.8896484375 201.30682373046875 6479.693359375 201.33383178710938 6811.24609375 201.36036682128906 6719.55859375 201.40902709960938 8231.697265625 201.4317169189453 5879.583984375 201.44253540039062 4660.45458984375 201.49053955078125 5235.5263671875 201.5767822265625 4880.6748046875 205.27870178222656 2974.97216796875 207.7505645751953 6283.13330078125 210.1140899658203 3614.450927734375 211.36204528808594 3806.967529296875 239.73135375976562 8413.083984375 262.9353942871094 4966.23779296875 266.5830078125 3324.279296875 271.29498291015625 3869.30859375 273.5948791503906 5916.91162109375 280.2931213378906 4551.20458984375 280.3282470703125 4867.7822265625 280.8901672363281 3947.213623046875 281.2111511230469 3797.7890625 283.8473815917969 10192.73828125 294.5896301269531 3522.0048828125 307.91845703125 5007.19775390625 332.6353454589844 3968.430908203125 332.8141784667969 5833.45703125 332.8702087402344 4845.0888671875 332.97161865234375 3177.742919921875 340.1922607421875 29954.51171875 343.4242248535156 7591.458984375 349.0086364746094 4023.491455078125 349.4717712402344 3437.326416015625 350.4442138671875 3194.9833984375 353.4813232421875 4528.34423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677127 PEPMASS=153.018295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677127 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677127 SCANS=473 52.734703063964844 2605.486083984375 54.37851333618164 3325.712646484375 57.25588607788086 2951.78564453125 58.39095687866211 6007.54345703125 58.39485168457031 3043.5947265625 58.40367889404297 4205.80712890625 58.41469955444336 3088.52587890625 58.44477462768555 3248.153076171875 73.73253631591797 3069.6162109375 73.75155639648438 3993.63232421875 73.75566864013672 4072.23046875 73.75707244873047 3659.487548828125 73.76227569580078 6666.4052734375 73.76806640625 3347.44384765625 73.77893829345703 4502.60986328125 73.78589630126953 4981.64404296875 75.09451293945312 4076.099609375 75.54521179199219 3141.784912109375 87.92976379394531 3549.284423828125 88.5990982055664 3288.495849609375 93.08629608154297 2917.052490234375 99.91262817382812 3490.3134765625 108.02098846435547 6181.462890625 108.87583923339844 6597.35498046875 108.8790054321289 4772.97607421875 108.88963317871094 7143.68408203125 108.89991760253906 6142.19970703125 108.9067153930664 8103.25537109375 108.90953826904297 4860.4111328125 108.91327667236328 5894.9775390625 108.91719055175781 8145.6279296875 108.92420196533203 10457.8642578125 108.93082427978516 8778.3408203125 108.9342041015625 7128.41357421875 108.94117736816406 11656.900390625 108.94806671142578 11184.8349609375 108.95035552978516 7410.1298828125 108.95478057861328 10464.3076171875 108.95782470703125 8922.091796875 108.9618148803711 13434.419921875 108.96852111816406 14516.3232421875 108.9713134765625 10649.419921875 108.97570037841797 18118.5 108.98249816894531 21149.6953125 108.9891357421875 16602.744140625 108.99242401123047 19221.29296875 108.99596405029297 22538.71875 108.99942016601562 23970.7734375 109.00286865234375 25028.962890625 109.0062484741211 29120.609375 109.00946044921875 27184.119140625 109.01337432861328 43285.38671875 109.02912902832031 6210223.0 109.04097747802734 23971.931640625 109.0435791015625 26354.400390625 109.04767608642578 36917.99609375 109.05076599121094 29151.359375 109.05432891845703 25527.689453125 109.05779266357422 24958.208984375 109.06110382080078 21047.107421875 109.0647964477539 22247.955078125 109.06800079345703 17708.892578125 109.07184600830078 19386.40234375 109.0787582397461 18169.998046875 109.08147430419922 12297.1494140625 109.0853500366211 12013.041015625 109.08867645263672 11766.6611328125 109.09256744384766 13051.7255859375 109.09939575195312 11787.8955078125 109.1021957397461 8968.1640625 109.10635375976562 11864.4794921875 109.11310577392578 8627.9052734375 109.1158447265625 6565.8369140625 109.1200942993164 9568.005859375 109.12265014648438 6077.24267578125 109.12686157226562 7201.7314453125 109.13024139404297 8113.10986328125 109.1335678100586 7461.3662109375 109.13675689697266 5884.60986328125 109.14017486572266 4980.0205078125 109.14400482177734 5893.80078125 109.1475830078125 7124.5888671875 109.15459442138672 6592.5244140625 109.1570053100586 4388.8251953125 109.16480255126953 5673.23828125 109.16744995117188 3611.42138671875 109.17548370361328 6018.56640625 109.18590545654297 5119.29052734375 109.35920715332031 5495.82275390625 139.5509490966797 4675.28369140625 142.86915588378906 3850.310546875 152.69544982910156 3697.639892578125 152.75210571289062 4758.546875 152.75730895996094 3623.60107421875 152.76370239257812 4502.75048828125 152.76783752441406 3904.85302734375 152.7738037109375 3262.309814453125 152.78065490722656 4719.24560546875 152.7859649658203 4734.88232421875 152.79164123535156 4113.3046875 152.79774475097656 5074.13623046875 152.8029327392578 4500.875 152.80848693847656 5717.49169921875 152.8150634765625 6526.419921875 152.82620239257812 6519.6611328125 152.83224487304688 7400.6806640625 152.8441925048828 8498.0517578125 152.8551788330078 10102.880859375 152.86212158203125 7089.427734375 152.87237548828125 13684.5595703125 152.88381958007812 10560.16015625 152.89492797851562 9737.029296875 152.90011596679688 10060.7392578125 152.90618896484375 10656.748046875 152.91171264648438 10016.8212890625 152.91741943359375 11728.3642578125 152.92282104492188 11078.84765625 152.9294891357422 15016.560546875 152.9408416748047 18677.134765625 152.95245361328125 18801.3515625 152.95620727539062 17012.65234375 152.9635772705078 23821.380859375 152.9687957763672 21496.912109375 152.9747314453125 23703.7109375 152.9805908203125 29197.0390625 152.9852752685547 26061.412109375 152.9923095703125 39900.16015625 153.01853942871094 6277308.0 153.04092407226562 24170.38671875 153.04937744140625 38259.3125 153.05349731445312 26897.37109375 153.06044006347656 25837.26953125 153.0658721923828 23791.06640625 153.07139587402344 19780.384765625 153.07749938964844 20087.7890625 153.08348083496094 19794.720703125 153.0889434814453 16625.703125 153.1009979248047 17423.69921875 153.1123809814453 15268.1494140625 153.1166229248047 11104.23828125 153.12318420410156 10102.18359375 153.12893676757812 9978.3623046875 153.13504028320312 10281.9873046875 153.13961791992188 8442.5654296875 153.14688110351562 11101.9052734375 153.15847778320312 10261.869140625 153.1694793701172 8869.0703125 153.1754608154297 8127.5771484375 153.1869659423828 9037.6376953125 153.1978759765625 5582.29248046875 153.20364379882812 6309.06201171875 153.20904541015625 5209.91064453125 153.21473693847656 4733.8154296875 153.22068786621094 4718.546875 153.2264404296875 4997.1455078125 153.232421875 5183.72314453125 153.23797607421875 5062.552734375 153.24342346191406 4154.31103515625 153.2497100830078 4535.36669921875 153.25392150878906 3778.779296875 153.2611846923828 4591.41796875 153.26708984375 4808.43701171875 153.27841186523438 4364.40234375 155.52516174316406 3427.793212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677128 PEPMASS=307.043793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677128 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677128 SCANS=477 73.81399536132812 7607.62744140625 73.82269287109375 4797.27197265625 73.83212280273438 4135.66943359375 75.01605987548828 4401.67431640625 75.98283386230469 3425.13427734375 79.77913665771484 2633.01806640625 84.89385223388672 3394.904296875 93.46485137939453 3028.944580078125 99.86480712890625 4348.65673828125 101.34905242919922 3149.257080078125 109.0228500366211 3724.124267578125 109.61783599853516 2850.680419921875 120.0513687133789 3723.263916015625 126.8114013671875 4423.76708984375 128.23252868652344 3288.02294921875 133.37850952148438 3111.302490234375 139.47494506835938 3905.51904296875 139.51687622070312 3098.489501953125 140.92140197753906 3304.50634765625 153.01449584960938 8362.69921875 155.80227661132812 3538.40966796875 156.68080139160156 2824.171630859375 156.68919372558594 2995.455322265625 166.04803466796875 3215.67626953125 166.0580596923828 3375.9326171875 166.07989501953125 9180.68359375 166.11083984375 6298.0263671875 195.00421142578125 3225.232421875 198.04580688476562 5973.33251953125 207.00880432128906 3242.640869140625 208.41749572753906 3037.087890625 208.62696838378906 3059.53564453125 211.39846801757812 2672.84130859375 239.2749786376953 5047.3525390625 244.77207946777344 3013.9404296875 261.9942321777344 6425.2607421875 277.5353698730469 3195.247802734375 287.88604736328125 3386.189453125 307.3345947265625 4485.6806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677129 PEPMASS=329.025513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677129 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677129 SCANS=519 87.25485229492188 2941.10888671875 95.65194702148438 3369.3388671875 98.73948669433594 3186.760009765625 99.886962890625 3510.4580078125 99.902099609375 3109.23046875 103.22554779052734 2801.75048828125 108.98509979248047 2714.15234375 111.82769012451172 3160.53369140625 120.0494613647461 4732.50439453125 134.10281372070312 3204.146240234375 139.56979370117188 3716.995361328125 166.08221435546875 5861.3583984375 166.09815979003906 4414.16650390625 166.12417602539062 5495.77001953125 167.6707000732422 5161.85009765625 170.91983032226562 3542.595458984375 180.287841796875 2992.243408203125 188.2365264892578 3983.416259765625 190.49330139160156 3117.19775390625 191.5478515625 4042.57763671875 198.69839477539062 4274.35546875 208.34446716308594 2906.419189453125 208.40402221679688 3408.8720703125 208.4656982421875 3328.81201171875 213.81813049316406 3073.160400390625 218.5557403564453 3827.661865234375 227.21331787109375 3305.53271484375 240.5886993408203 3103.645263671875 241.79498291015625 3255.908935546875 243.02296447753906 25441.0234375 261.982421875 6711.103515625 271.8584289550781 4280.66455078125 278.4166259765625 3403.223876953125 287.01190185546875 106488.375 339.8063049316406 13396.3837890625 342.18646240234375 6602.85498046875 344.5418701171875 3044.04443359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677130 PEPMASS=153.018356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677130 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677130 SCANS=541 50.71495819091797 2418.688232421875 58.620323181152344 3441.50537109375 58.62250518798828 6091.8447265625 58.63190841674805 4938.3173828125 58.6413459777832 4363.3583984375 58.64492416381836 6544.005859375 58.6490478515625 4481.69384765625 58.667762756347656 3120.67724609375 59.70489501953125 3459.574951171875 73.11991119384766 3072.281982421875 73.726318359375 6846.11279296875 73.73355865478516 3450.76220703125 73.74232482910156 3044.975341796875 73.74501037597656 3476.1953125 73.75145721435547 5407.380859375 73.75755310058594 8123.1923828125 73.76358032226562 3063.6748046875 75.31065368652344 3257.8505859375 75.31562042236328 4268.611328125 75.32620239257812 3123.7431640625 80.70152282714844 2680.512451171875 93.23741912841797 3592.490478515625 102.73328399658203 2763.737548828125 103.4117431640625 3090.97998046875 104.14714050292969 2828.858642578125 105.57170104980469 3653.39599609375 108.89295959472656 3395.03857421875 108.89604949951172 4563.66455078125 108.90339660644531 7489.54638671875 108.93758392333984 6032.6337890625 108.94050598144531 5084.02490234375 108.94445037841797 7534.90576171875 108.94772338867188 6127.046875 108.95123291015625 8020.86279296875 108.95454406738281 6647.93359375 108.95800018310547 7173.5654296875 108.96160125732422 8523.0263671875 108.96495819091797 9381.7041015625 108.96835327148438 8412.9873046875 108.97178649902344 10120.0634765625 108.97533416748047 11186.78515625 108.97862243652344 10352.0859375 108.98219299316406 13427.0986328125 108.98565673828125 13517.3974609375 108.98899841308594 12344.310546875 108.99223327636719 14260.681640625 108.9962158203125 23710.228515625 108.99864196777344 15779.7607421875 109.00289154052734 22530.220703125 109.00630950927734 22883.015625 109.00959777832031 22512.6328125 109.01313781738281 30383.27734375 109.01629638671875 18537.953125 109.02899169921875 4860552.0 109.04125213623047 25396.140625 109.0437240600586 29719.759765625 109.04752349853516 26832.27734375 109.05097961425781 24420.48046875 109.05402374267578 18487.72265625 109.05805206298828 22940.884765625 109.06485748291016 21067.072265625 109.0679702758789 13904.6826171875 109.07164001464844 13944.576171875 109.07496643066406 12484.2421875 109.07843017578125 10484.7421875 109.08183288574219 11005.1494140625 109.08544921875 11337.4794921875 109.08888244628906 10051.0107421875 109.09208679199219 8338.8369140625 109.09562683105469 7577.24658203125 109.09925079345703 9440.072265625 109.10249328613281 6860.529296875 109.10596466064453 7141.072265625 109.10950469970703 6564.7275390625 109.11288452148438 6573.927734375 109.1199722290039 6803.74560546875 109.12316131591797 5472.09130859375 109.13037872314453 6290.56787109375 109.1331787109375 4179.74267578125 109.14057159423828 5098.3037109375 109.14361572265625 3592.871826171875 140.10169982910156 3095.24267578125 153.0183868408203 294980.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006677131 PEPMASS=307.043518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677131 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677131 SCANS=490 73.72673034667969 4541.70361328125 73.7378158569336 4611.15380859375 73.7442626953125 6763.4892578125 73.74913024902344 3955.416259765625 75.2916259765625 3894.68017578125 75.3205337524414 4983.251953125 75.32945251464844 3306.71044921875 77.61158752441406 3026.918212890625 93.16252899169922 3004.033447265625 95.58306121826172 3257.9951171875 99.038330078125 3265.512939453125 109.02439880371094 6066.36767578125 125.02417755126953 3125.045654296875 132.86788940429688 4025.450439453125 139.9654083251953 3311.791259765625 140.06027221679688 3691.388916015625 140.402587890625 3125.249267578125 165.88270568847656 5549.5654296875 165.90296936035156 3351.812255859375 165.91920471191406 7635.396484375 165.93605041503906 6154.2119140625 165.94668579101562 3020.379150390625 168.1272735595703 3003.630615234375 181.15591430664062 3566.199462890625 184.25721740722656 3466.73974609375 191.5391387939453 4744.9833984375 198.7021942138672 3407.296875 205.8663330078125 3342.080322265625 209.05703735351562 3140.658935546875 209.07275390625 3750.97900390625 209.18247985839844 3970.183349609375 209.25698852539062 3482.58251953125 214.09344482421875 3437.791259765625 215.8956756591797 3084.581787109375 239.26132202148438 4653.6904296875 241.52825927734375 3399.101318359375 261.78497314453125 3775.082275390625 272.5747375488281 3311.77099609375 295.17828369140625 3038.37744140625 297.349853515625 3277.141845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677132 PEPMASS=329.025055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677132 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677132 SCANS=525 81.42849731445312 3091.3095703125 95.86774444580078 3298.2373046875 100.2793960571289 3272.979736328125 108.01492309570312 5903.44873046875 109.02377319335938 4170.83203125 113.76213836669922 3542.4697265625 114.5330581665039 4006.992919921875 121.43122100830078 3296.587890625 139.99996948242188 3906.330810546875 140.02220153808594 3571.955078125 153.01531982421875 6909.22412109375 155.8045196533203 3476.720703125 165.86074829101562 5265.5009765625 165.87452697753906 4190.02392578125 165.8922119140625 9213.60546875 165.9182586669922 5386.1474609375 173.60458374023438 3602.593994140625 175.5286407470703 3336.166015625 197.97567749023438 3816.854248046875 198.62152099609375 4245.4873046875 206.9036102294922 4623.6748046875 209.08570861816406 4074.88330078125 209.1614532470703 4214.8173828125 236.53460693359375 3517.121337890625 239.2611083984375 4360.8486328125 243.02252197265625 19307.275390625 245.74671936035156 3598.347412109375 261.8596496582031 4987.93701171875 286.8992004394531 3585.864501953125 287.0117492675781 85056.5625 330.24346923828125 3804.476806640625 339.7570495605469 11928.373046875 342.0248718261719 6569.8828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677133 PEPMASS=153.018158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677133 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677133 SCANS=577 56.36851501464844 3255.306396484375 57.246212005615234 2907.97900390625 59.71509552001953 4267.83251953125 59.7274055480957 5618.43115234375 59.74163055419922 3633.288818359375 59.75098419189453 3899.783447265625 59.76051712036133 2914.491943359375 59.79376983642578 3565.40380859375 59.80740737915039 3761.07080078125 62.74028778076172 3107.47998046875 69.01246643066406 2762.474609375 72.5011978149414 3216.64892578125 73.67670440673828 3689.785400390625 73.68301391601562 6241.27197265625 73.69535064697266 5169.060546875 73.70549774169922 3953.677978515625 73.71046447753906 3390.3798828125 76.22605895996094 2672.30126953125 76.71275329589844 5845.82275390625 76.73280334472656 4613.0400390625 76.74764251708984 3608.23046875 76.7848892211914 4114.59033203125 83.74091339111328 3243.776611328125 95.9566421508789 3085.572509765625 102.22940063476562 3125.21435546875 108.0150146484375 5117.25634765625 108.84164428710938 4306.20263671875 108.84454345703125 4731.71240234375 108.87583923339844 5703.8193359375 108.87850952148438 3204.9140625 108.89984893798828 5528.0341796875 108.90229034423828 3199.72216796875 108.91357421875 6588.01708984375 108.91661834716797 5183.7724609375 108.92036437988281 6203.12890625 108.92361450195312 6482.84228515625 108.92752075195312 7913.44970703125 108.9375991821289 7579.11279296875 108.94058990478516 6474.13037109375 108.94446563720703 9547.4990234375 108.94786071777344 8753.291015625 108.9506607055664 6485.0712890625 108.95479583740234 11007.224609375 108.95800018310547 9097.447265625 108.96157836914062 10858.8349609375 108.96480560302734 9289.3681640625 108.96854400634766 12425.65625 108.97147369384766 9146.359375 108.97562408447266 20315.748046875 108.982177734375 15787.4609375 108.9857177734375 17921.251953125 108.98897552490234 15058.021484375 108.99240112304688 19484.677734375 108.99595642089844 21806.25 108.99945068359375 23366.236328125 109.00270080566406 21627.8203125 109.00625610351562 27675.7109375 109.00936126708984 22442.861328125 109.01342010498047 49403.62109375 109.02899169921875 5692586.0 109.0408935546875 32782.63671875 109.0477066040039 41540.58203125 109.0506820678711 28076.103515625 109.05442810058594 26594.23828125 109.05775451660156 21890.232421875 109.06111907958984 19254.6328125 109.06473541259766 19848.416015625 109.06822967529297 17924.8359375 109.07148742675781 16584.671875 109.07485961914062 13634.583984375 109.07884216308594 19302.81640625 109.08563995361328 15989.150390625 109.08833312988281 9186.5859375 109.09226989746094 11337.9091796875 109.09588623046875 12225.5556640625 109.0986099243164 7602.44970703125 109.1024169921875 7515.83154296875 109.10626983642578 12000.2958984375 109.109130859375 6917.51513671875 109.11276245117188 7398.06005859375 109.12007904052734 10115.2880859375 109.12691497802734 8996.1474609375 109.12968444824219 5256.443359375 109.13374328613281 6975.45654296875 109.13706970214844 6126.6630859375 109.14037322998047 4383.67041015625 109.161376953125 5905.0693359375 109.16398620605469 3353.229248046875 109.17170715332031 5500.66357421875 109.17484283447266 3676.701416015625 128.44833374023438 3420.740478515625 151.1946258544922 3688.141845703125 152.84939575195312 7409.6103515625 152.8604278564453 5979.09765625 152.86460876464844 3742.771728515625 152.8774871826172 6706.91259765625 152.883544921875 6937.619140625 152.89483642578125 8089.39599609375 152.90054321289062 7480.6572265625 152.90516662597656 6759.466796875 152.91213989257812 9605.484375 152.9164581298828 6919.28662109375 152.9229736328125 8191.521484375 152.92941284179688 12688.978515625 152.9403839111328 11697.8330078125 152.9463348388672 13845.4521484375 152.95103454589844 10359.0087890625 152.95765686035156 17484.177734375 152.962646484375 13599.5498046875 152.96920776367188 18300.970703125 152.97451782226562 17723.552734375 152.9803924560547 20475.263671875 152.9852752685547 17729.72265625 152.9923095703125 35433.08984375 153.0183563232422 4594368.0 153.03822326660156 24106.5390625 153.0493927001953 32300.72265625 153.05418395996094 22548.41796875 153.060302734375 19098.494140625 153.06565856933594 15299.4794921875 153.0717010498047 16282.212890625 153.0773468017578 13900.6318359375 153.08338928222656 14302.3125 153.0890655517578 13186.962890625 153.09384155273438 9947.677734375 153.10110473632812 15022.3984375 153.1122589111328 10226.65625 153.11709594726562 7618.052734375 153.12374877929688 9884.900390625 153.13487243652344 7470.72705078125 153.1400604248047 5679.7734375 153.14669799804688 8521.41796875 153.1578826904297 5254.068359375 153.16319274902344 5803.7822265625 153.16944885253906 6106.439453125 153.1747589111328 5007.6708984375 153.1800994873047 3900.81689453125 153.1924591064453 5554.64599609375 153.19740295410156 3900.185791015625 153.2158660888672 3988.734130859375 153.2269287109375 6421.94970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677134 PEPMASS=307.043304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677134 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677134 SCANS=517 73.73672485351562 4896.7255859375 73.74166870117188 4606.9912109375 73.74485778808594 4773.84765625 73.75367736816406 5225.16552734375 73.75798797607422 4862.33154296875 73.76306915283203 5149.75341796875 73.76766204833984 4590.3720703125 75.70097351074219 3275.535888671875 76.67699432373047 2851.15087890625 76.69356536865234 3228.410400390625 76.72112274169922 4505.11181640625 76.72608184814453 3974.122802734375 87.46942138671875 2993.0439453125 95.12815856933594 3326.118408203125 102.07669067382812 3683.5498046875 102.08213806152344 3298.035400390625 102.14541625976562 3364.203369140625 108.02082061767578 6694.5234375 109.0289306640625 173959.453125 110.28282928466797 2998.57958984375 110.91991424560547 3269.103515625 119.49049377441406 3899.938720703125 122.73674011230469 3464.736083984375 123.07987976074219 3233.959228515625 142.6527557373047 3086.0908203125 152.769287109375 5869.8720703125 152.77430725097656 3437.525146484375 152.7791748046875 3175.284423828125 152.7864227294922 6491.52099609375 152.791259765625 3991.6259765625 152.80929565429688 8137.49267578125 152.8265838623047 7594.0908203125 152.83108520507812 5717.43701171875 152.8363037109375 4053.519287109375 152.84364318847656 7398.2841796875 152.84835815429688 6985.21240234375 152.8548126220703 8051.45947265625 152.86029052734375 7379.0029296875 152.864990234375 5434.18212890625 152.87168884277344 6693.1494140625 152.8776092529297 9553.73046875 152.88284301757812 7608.39599609375 152.8888397216797 7945.53076171875 152.89401245117188 7244.6328125 152.90066528320312 12715.40234375 152.90505981445312 8757.927734375 152.91229248046875 15096.0791015625 152.92327880859375 13088.046875 152.92884826660156 13759.7021484375 152.93505859375 15605.798828125 152.93946838378906 13999.826171875 152.9462890625 17185.244140625 152.95123291015625 15437.1328125 152.95770263671875 20672.69140625 152.96278381347656 17540.65234375 152.96910095214844 25135.732421875 152.97439575195312 21866.53125 152.98060607910156 31328.37109375 152.98475646972656 23037.583984375 152.99220275878906 42546.140625 152.996826171875 29332.478515625 153.0182647705078 5918708.0 153.03831481933594 21352.671875 153.04281616210938 24554.771484375 153.04928588867188 42174.1875 153.05343627929688 25607.81640625 153.06056213378906 27857.79296875 153.0657501220703 22312.6640625 153.07199096679688 22391.47265625 153.07699584960938 17440.580078125 153.08340454101562 19488.57421875 153.08883666992188 15708.0947265625 153.09490966796875 17130.7890625 153.0994110107422 11205.33203125 153.1061553955078 13468.8271484375 153.11181640625 12228.912109375 153.1178436279297 12745.03515625 153.1231231689453 10308.0380859375 153.12855529785156 8190.43359375 153.1348876953125 10592.7080078125 153.140625 9666.734375 153.1460723876953 8156.7978515625 153.1517791748047 7682.02587890625 153.15789794921875 9087.23828125 153.16354370117188 7842.115234375 153.16860961914062 6218.47509765625 153.17530822753906 8361.88671875 153.18673706054688 7787.66845703125 153.19168090820312 5381.27783203125 153.197998046875 6988.63232421875 153.20350646972656 5681.25341796875 153.2089080810547 4574.16015625 153.21531677246094 6835.9619140625 153.2209014892578 4861.92724609375 153.23275756835938 6733.24169921875 153.24415588378906 6541.375 153.24977111816406 4552.181640625 153.330322265625 4665.1806640625 153.5703887939453 3775.06689453125 165.90252685546875 5088.62841796875 165.91932678222656 4522.73828125 165.94056701660156 5611.54931640625 165.95864868164062 4110.3232421875 165.97291564941406 7415.1767578125 165.99392700195312 4369.15087890625 197.7913818359375 4968.58251953125 198.42153930664062 6282.8359375 206.7986602783203 4596.41943359375 213.0401611328125 4274.853515625 213.1470947265625 4230.71875 242.68846130371094 3138.24755859375 250.4175262451172 3397.11669921875 265.8490295410156 3336.563232421875 269.9440002441406 5364.0908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677135 PEPMASS=329.024628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677135 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677135 SCANS=551 95.96806335449219 3451.87744140625 101.44239044189453 2802.966552734375 102.14888763427734 3279.871337890625 102.20930480957031 3135.385009765625 109.02904510498047 16596.4296875 110.96330261230469 3164.03369140625 122.90515899658203 3565.083984375 125.7502212524414 3230.2080078125 133.2670440673828 3040.111572265625 142.66644287109375 3531.406494140625 142.7401885986328 3744.527587890625 148.92239379882812 3221.605224609375 153.01832580566406 216540.28125 165.80726623535156 2679.221923828125 165.81674194335938 4882.46435546875 165.83999633789062 11562.9755859375 197.79156494140625 4131.50830078125 198.4171142578125 4866.3955078125 207.36569213867188 3275.611083984375 210.07823181152344 2907.76611328125 213.2825469970703 3518.170166015625 213.37464904785156 3022.599365234375 225.95509338378906 3124.0146484375 229.8861846923828 3369.99365234375 257.786865234375 3391.305908203125 261.7378234863281 5264.9462890625 275.29034423828125 3135.687744140625 275.3089294433594 3031.41064453125 285.02496337890625 7565.90283203125 326.12774658203125 2863.025146484375 329.5834655761719 3210.27392578125 339.5787353515625 15089.8037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677136 PEPMASS=153.018188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677136 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677136 SCANS=522 51.92866134643555 83219.859375 53.269012451171875 56168.94921875 57.339698791503906 55587.5 57.829708099365234 80250.078125 59.59714126586914 91765.328125 59.606021881103516 99984.4921875 59.60847854614258 77065.9453125 59.62864685058594 90152.7265625 59.65586471557617 83307.921875 61.138694763183594 59041.87890625 73.73601531982422 67906.3671875 73.74039459228516 74356.2421875 73.74700164794922 98826.7734375 73.75543975830078 122547.953125 73.7674560546875 174673.515625 73.77437591552734 88974.859375 73.92011260986328 55768.10546875 76.55660247802734 62896.875 76.56022644042969 66075.8203125 76.58078002929688 69465.4765625 76.61270141601562 65097.28125 84.90189361572266 74382.671875 86.54466247558594 55082.64453125 91.76228332519531 60797.265625 95.746826171875 65859.2890625 96.98576354980469 67756.859375 100.74642181396484 64764.953125 101.92288208007812 61381.08203125 101.92664337158203 57698.78515625 101.94319915771484 59701.4765625 101.9553451538086 94426.796875 105.63729095458984 61455.6328125 108.02091979980469 218634.53125 108.88617706298828 136650.890625 108.89289855957031 106828.765625 108.90330505371094 115568.7734375 108.90628814697266 89384.4609375 108.91702270507812 135971.09375 108.92024993896484 137022.0625 108.92382049560547 119391.6484375 108.92680358886719 112591.78125 108.93424224853516 164550.578125 108.9368896484375 118241.171875 108.94115447998047 168501.375 108.94413757324219 179145.046875 108.94786834716797 186331.84375 108.95094299316406 159697.515625 108.95482635498047 225086.5625 108.95785522460938 179002.546875 108.96187591552734 227208.796875 108.96854400634766 247235.46875 108.97200012207031 303252.25 108.97442626953125 197173.890625 108.9789810180664 337659.125 108.9815902709961 241808.578125 108.9856185913086 304278.21875 108.9892349243164 453142.9375 108.9920883178711 310015.625 108.99592590332031 455326.75 108.99954223632812 466918.875 109.00225830078125 395661.03125 109.00638580322266 589874.5 109.00972747802734 696086.375 109.01333618164062 659966.4375 109.01580047607422 571304.25 109.02904510498047 117170904.0 109.04096221923828 532126.4375 109.04415893554688 587453.0625 109.0472412109375 608355.6875 109.05097198486328 604674.4375 109.054443359375 563994.5 109.05770874023438 423804.5 109.06121826171875 470172.0 109.06471252441406 381971.125 109.0678939819336 307279.34375 109.07154846191406 303645.5 109.0752182006836 380363.90625 109.07784271240234 231237.609375 109.08216094970703 323822.21875 109.08490753173828 215256.046875 109.08870697021484 193890.671875 109.0924072265625 280332.90625 109.0954360961914 180647.65625 109.09906005859375 191259.0 109.10260009765625 183629.890625 109.10614013671875 179011.703125 109.10911560058594 123447.6328125 109.11295318603516 190969.390625 109.11637115478516 156442.09375 109.1197509765625 140528.5625 109.12323760986328 137426.90625 109.12688446044922 150212.46875 109.13003540039062 137935.890625 109.1337661743164 122157.6875 109.14075469970703 141536.859375 109.1438980102539 135326.78125 109.14744567871094 111523.2265625 109.1504135131836 81252.0234375 109.1613540649414 119395.6953125 109.16459655761719 88826.53125 109.18563079833984 123074.8984375 121.49650573730469 81550.734375 123.56446838378906 67007.0234375 142.38229370117188 79176.4375 152.72352600097656 73906.828125 152.72833251953125 65581.6171875 152.73497009277344 79789.0078125 152.7402801513672 110550.96875 152.74636840820312 80371.4765625 152.75123596191406 86404.03125 152.76951599121094 117153.5703125 152.78073120117188 143887.265625 152.78555297851562 94711.828125 152.79190063476562 113728.0234375 152.80360412597656 114297.609375 152.80838012695312 122736.5234375 152.8153839111328 166581.75 152.83242797851562 215668.390625 152.843994140625 215355.28125 152.85491943359375 190993.1875 152.85940551757812 135745.25 152.86614990234375 182105.40625 152.8715057373047 161278.515625 152.87733459472656 176236.484375 152.88333129882812 204580.9375 152.88868713378906 183599.375 152.89451599121094 210326.765625 152.90017700195312 215081.265625 152.9066925048828 270273.375 152.9178009033203 318766.96875 152.9232177734375 293665.09375 152.92800903320312 241433.859375 152.93515014648438 385095.84375 152.9462432861328 405423.5 152.95204162597656 447019.625 152.95700073242188 363338.09375 152.96324157714844 507632.40625 152.9690704345703 496306.90625 152.97406005859375 465764.4375 152.98040771484375 621301.0 152.98629760742188 795452.0 152.99188232421875 685495.875 152.9962921142578 624045.25 153.01840209960938 136664960.0 153.0382843017578 594020.25 153.0433807373047 679067.4375 153.0485076904297 683253.5 153.05453491210938 639806.4375 153.0605010986328 636048.0625 153.06582641601562 486279.8125 153.071533203125 503196.34375 153.0778045654297 478142.78125 153.08914184570312 402925.9375 153.09490966796875 376140.75 153.09910583496094 265794.75 153.1065216064453 354295.5 153.111328125 258516.3125 153.1173553466797 231196.453125 153.12350463867188 291396.40625 153.12893676757812 221838.546875 153.13462829589844 226135.53125 153.1402587890625 193107.953125 153.14663696289062 217419.96875 153.15774536132812 210201.203125 153.16348266601562 186588.6875 153.16937255859375 189868.53125 153.1741180419922 136119.25 153.18028259277344 140479.859375 153.186767578125 188070.296875 153.19158935546875 127832.0 153.1974334716797 135284.359375 153.20335388183594 119529.3984375 153.2096710205078 152903.796875 153.21412658691406 105687.6640625 153.22084045410156 117340.2890625 153.2264404296875 109119.125 153.23199462890625 101143.453125 153.23846435546875 142964.640625 153.25013732910156 134765.28125 153.29568481445312 96451.515625 153.34759521484375 92773.109375 153.35169982910156 63483.39453125 153.5694122314453 115864.546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677137 PEPMASS=307.043304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677137 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677137 SCANS=523 73.72269439697266 4158.3603515625 73.72555541992188 4100.83642578125 73.75763702392578 7376.72119140625 73.76639556884766 4809.41650390625 76.56607818603516 4042.916015625 76.58734130859375 3716.56005859375 76.61052703857422 2837.548583984375 82.16456604003906 3098.63037109375 84.88823699951172 3825.230224609375 94.30374145507812 3118.79248046875 101.93998718261719 4424.7666015625 101.99784851074219 3767.67431640625 102.71862030029297 3392.226318359375 108.02073669433594 7209.369140625 109.0289535522461 116726.78125 120.04346466064453 3792.112548828125 127.81472778320312 3062.23388671875 142.01170349121094 3640.05029296875 142.54888916015625 3486.92431640625 152.7921905517578 4053.240478515625 152.84373474121094 6021.97412109375 152.8482208251953 4818.11865234375 152.86053466796875 5325.36279296875 152.8651580810547 4394.4169921875 152.8719482421875 5718.6240234375 152.87741088867188 5439.41455078125 152.88247680664062 4505.20361328125 152.88917541503906 7357.1787109375 152.89454650878906 5808.4462890625 152.89926147460938 5016.70068359375 152.90640258789062 8903.1337890625 152.9110565185547 6060.681640625 152.91737365722656 8276.978515625 152.92327880859375 8861.1513671875 152.92852783203125 7825.44580078125 152.93490600585938 11574.3837890625 152.9400177001953 9739.3876953125 152.9458770751953 11389.7001953125 152.95187377929688 12490.0283203125 152.95713806152344 12343.90625 152.96360778808594 16896.71484375 152.9683074951172 14764.875 152.9747314453125 17663.939453125 152.9801788330078 18034.248046875 152.9861602783203 22872.052734375 152.99168395996094 24349.896484375 152.99765014648438 21407.412109375 153.0183563232422 4307072.0 153.0382080078125 13528.583984375 153.0432586669922 22732.142578125 153.04869079589844 20398.212890625 153.05471801757812 21638.044921875 153.0603485107422 19132.1015625 153.06590270996094 16363.802734375 153.07167053222656 14287.0458984375 153.07769775390625 14854.4384765625 153.08236694335938 9995.912109375 153.08912658691406 13784.1015625 153.09471130371094 11102.169921875 153.10015869140625 8767.3740234375 153.106201171875 9801.87890625 153.11143493652344 7166.78076171875 153.11798095703125 10677.412109375 153.12957763671875 9176.33203125 153.14068603515625 6417.98681640625 153.1461181640625 6132.7958984375 153.15225219726562 6647.25390625 153.1572723388672 4589.98193359375 153.16275024414062 4237.2314453125 153.1696014404297 6496.09765625 153.1746368408203 4228.55859375 153.17996215820312 3823.363037109375 165.8716583251953 5070.283203125 165.9114990234375 4496.32861328125 165.9528350830078 7459.326171875 189.48846435546875 3729.1142578125 196.88539123535156 2846.124267578125 197.69259643554688 4771.3408203125 198.419677734375 6809.17822265625 202.25030517578125 3387.904296875 204.3925323486328 3086.309814453125 205.53919982910156 3966.345703125 212.10304260253906 3252.338623046875 212.73414611816406 3032.68896484375 212.8351287841797 3462.697998046875 232.43106079101562 3549.47998046875 268.8399963378906 3298.478271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677138 PEPMASS=329.025116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ProtocatechicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ProtocatechicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677138 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677138 SCANS=559 92.80054473876953 3087.32373046875 96.41468811035156 3096.835693359375 101.93983459472656 3393.81396484375 109.02910614013672 16666.083984375 126.04019927978516 3453.59033203125 142.37034606933594 3988.26220703125 142.4293670654297 3154.739990234375 153.01815795898438 200435.4375 158.40093994140625 3208.5390625 164.80409240722656 4219.28369140625 165.96815490722656 4521.25439453125 165.9833221435547 6205.45263671875 166.01329040527344 7473.13916015625 166.03280639648438 6169.56640625 166.04066467285156 3323.40771484375 167.4828338623047 3827.3115234375 175.8626708984375 3311.605224609375 181.5294647216797 3476.669921875 184.72642517089844 3394.2587890625 194.02101135253906 3425.54345703125 198.4236602783203 5419.03759765625 212.8502960205078 4247.6005859375 212.894775390625 3917.411376953125 212.9376983642578 4931.10302734375 252.16297912597656 2943.51123046875 276.9981384277344 3196.73095703125 339.5775451660156 12973.3115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677139 PEPMASS=128.034515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677139 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677139 SCANS=226 51.32289505004883 2656.4091796875 51.57566452026367 2743.372314453125 57.36205291748047 2969.0107421875 58.964298248291016 5119.53271484375 58.98078918457031 3507.309814453125 58.98542404174805 2719.411376953125 59.01181411743164 5443.06103515625 59.68804168701172 2923.052978515625 60.80827713012695 2730.29833984375 65.9354476928711 2706.713134765625 68.61360931396484 3297.4716796875 73.76783752441406 4368.03173828125 73.77371215820312 4805.322265625 73.78141021728516 8204.5263671875 74.74305725097656 3491.39013671875 75.76126098632812 3323.528564453125 75.76641845703125 3907.912353515625 75.78471374511719 4177.7998046875 75.81272888183594 3120.72998046875 82.02948760986328 50245.95703125 84.0450668334961 29503.064453125 92.02204132080078 3493.56494140625 94.58366394042969 3385.45947265625 100.82685852050781 3738.8525390625 127.10167694091797 3510.457763671875 127.53524017333984 2863.40771484375 128.0345001220703 226463.921875 130.91282653808594 3207.5146484375 134.52403259277344 3578.62548828125 136.8325653076172 3159.126708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677140 PEPMASS=257.075775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677140 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677140 SCANS=254 70.91464233398438 3111.939208984375 73.75296783447266 2849.328369140625 73.77166748046875 3469.865234375 73.77413177490234 3445.797607421875 73.7846908569336 6095.11474609375 73.7911148071289 4427.14990234375 73.79505157470703 3812.042724609375 73.80128479003906 5900.22998046875 75.73455047607422 4481.9072265625 75.77704620361328 2866.169189453125 82.20716857910156 2612.8271484375 87.78305053710938 2651.320556640625 100.88907623291016 4051.984130859375 124.78040313720703 3598.080322265625 130.21546936035156 3080.962158203125 130.35984802246094 3071.883056640625 137.1099090576172 3836.390869140625 141.0595703125 3173.162109375 141.59962463378906 3263.107177734375 151.7721405029297 3069.9697265625 159.79513549804688 3312.863037109375 165.970458984375 4060.52685546875 166.00115966796875 8374.13671875 166.01585388183594 6520.68408203125 166.02716064453125 5506.62158203125 166.0385284423828 6423.18115234375 166.05068969726562 3455.192626953125 186.30682373046875 3358.02294921875 197.93856811523438 4361.82275390625 198.57119750976562 5105.0966796875 201.3101043701172 3836.813720703125 210.3553466796875 4075.74072265625 211.9861602783203 67724.2890625 221.80783081054688 3392.47998046875 260.784912109375 3490.422607421875 261.9459533691406 4860.51220703125 269.94305419921875 4992.6630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677141 PEPMASS=279.057587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677141 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677141 SCANS=147 73.7492904663086 4463.4306640625 73.75960540771484 8819.9169921875 73.7709732055664 5006.35302734375 73.77837371826172 3858.906005859375 75.71783447265625 4818.44921875 75.7330322265625 4131.552734375 75.75074005126953 3188.709228515625 78.1105728149414 3282.833984375 78.40196990966797 3024.7900390625 92.36102294921875 2864.08349609375 94.4310531616211 3109.12841796875 94.56230163574219 3131.456298828125 94.79449462890625 3700.390380859375 103.03019714355469 4218.89013671875 127.97557067871094 3541.236083984375 127.9837646484375 5042.87890625 127.99266815185547 5689.39697265625 128.00241088867188 4959.8447265625 128.01107788085938 8268.3623046875 128.0189666748047 9294.537109375 128.03457641601562 1688439.0 128.0537109375 8467.6845703125 128.0670928955078 8116.13427734375 128.07571411132812 5572.20068359375 128.08383178710938 3318.1865234375 128.087646484375 2976.686767578125 128.0967254638672 3993.447998046875 128.10171508789062 2686.49951171875 143.96923828125 3606.45654296875 158.07691955566406 3105.75634765625 165.95298767089844 8644.4189453125 165.97373962402344 5872.88916015625 165.98855590820312 5398.90478515625 166.00885009765625 4035.72216796875 182.1138153076172 3998.845947265625 190.41680908203125 3990.076416015625 193.2080535888672 3219.902587890625 196.3526611328125 3047.469482421875 197.94049072265625 4736.20361328125 210.30397033691406 3481.460693359375 210.3876190185547 3470.211669921875 210.49708557128906 3786.469482421875 231.2581329345703 3454.707275390625 269.4617004394531 3007.21630859375 269.93768310546875 6522.95654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677142 PEPMASS=128.034485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677142 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677142 SCANS=218 53.1323356628418 2680.693115234375 58.83501052856445 4816.5146484375 58.84336853027344 3971.693115234375 58.847023010253906 3730.492919921875 58.851627349853516 3938.574462890625 58.855194091796875 5471.64501953125 58.8767204284668 4351.84130859375 67.85218811035156 3525.4697265625 71.45011138916016 3181.0087890625 73.71173095703125 3660.896484375 73.71625518798828 6143.94482421875 73.74088287353516 6315.626953125 73.74462127685547 4879.623046875 74.41714477539062 3144.37841796875 75.56683349609375 5575.4140625 77.338134765625 3269.06640625 77.60486602783203 3243.818115234375 82.02953338623047 54101.99609375 83.85287475585938 3192.98974609375 84.04524993896484 31855.25 84.88552856445312 3206.781494140625 89.04158782958984 3618.638671875 93.15287780761719 3502.880615234375 95.22648620605469 2854.084716796875 100.60417938232422 3399.2802734375 100.62065124511719 3654.078857421875 106.6008071899414 3322.33642578125 110.0267105102539 3434.511474609375 111.33525085449219 3434.876220703125 119.85888671875 3216.6513671875 123.91190338134766 4157.3720703125 128.0345916748047 784444.4375 133.51226806640625 3489.129638671875 135.27490234375 2961.775634765625 137.74085998535156 3481.656982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677143 PEPMASS=257.075958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677143 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677143 SCANS=246 60.56522750854492 3186.236328125 61.23027801513672 3352.884033203125 63.54782485961914 3268.638916015625 73.72501373291016 6596.1904296875 73.75299072265625 7392.0595703125 73.75740051269531 5008.9072265625 73.77204895019531 3400.57958984375 75.54368591308594 3570.776611328125 75.57330322265625 3860.197998046875 75.59440612792969 3005.734375 75.61262512207031 3178.073974609375 91.09869384765625 3399.532958984375 92.86557006835938 3042.840576171875 133.15451049804688 3585.87841796875 133.40618896484375 3143.357666015625 139.7762908935547 3332.74951171875 140.45753479003906 3278.709716796875 141.87274169921875 2905.36572265625 142.13140869140625 3172.404052734375 162.7028350830078 3232.65869140625 165.8564910888672 5273.3037109375 165.9328155517578 4735.51904296875 165.94801330566406 10771.8115234375 166.0330047607422 3414.638427734375 192.94168090820312 3740.197509765625 198.00534057617188 3675.69775390625 198.63632202148438 5992.53662109375 211.98635864257812 74781.3984375 261.96929931640625 5027.8330078125 268.7177429199219 3315.0810546875 269.9839782714844 5271.20166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677144 PEPMASS=279.057434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677144 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677144 SCANS=147 73.59305572509766 2969.627685546875 73.74694061279297 3731.542724609375 73.76013946533203 7147.771484375 73.76290130615234 3980.2763671875 73.77336120605469 4489.1435546875 73.78509521484375 3667.39599609375 73.79043579101562 3107.1640625 75.59107208251953 3804.0439453125 75.63418579101562 3667.47021484375 93.42649841308594 3383.964599609375 96.93909454345703 2921.3193359375 100.65968322753906 4592.0400390625 110.04638671875 3866.760986328125 111.02506256103516 3188.1162109375 127.9618911743164 3267.83056640625 127.96743774414062 3218.19140625 127.9759750366211 2987.39990234375 127.98469543457031 3996.856201171875 127.99340057373047 6739.52978515625 127.9979248046875 5650.537109375 128.0059051513672 7270.38671875 128.01405334472656 7732.626953125 128.03463745117188 1821369.25 128.05215454101562 8523.9365234375 128.0580596923828 7747.0498046875 128.06141662597656 7135.45556640625 128.07125854492188 6376.62451171875 128.08013916015625 5704.98583984375 146.8389129638672 3497.632568359375 153.80731201171875 3245.18896484375 165.91778564453125 4368.03662109375 165.93130493164062 3848.27685546875 165.95111083984375 4287.9765625 165.9740447998047 7843.435546875 166.01341247558594 6285.64111328125 166.03819274902344 3321.7509765625 198.0087127685547 3570.99072265625 198.63394165039062 5923.7216796875 210.05567932128906 4740.33544921875 210.1306915283203 4028.825927734375 215.4731903076172 2784.381591796875 261.9697570800781 5383.60791015625 269.96197509765625 4178.615234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677145 PEPMASS=128.034439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677145 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677145 SCANS=153 53.022361755371094 2814.0634765625 56.66447830200195 3187.14892578125 57.49895095825195 2749.216552734375 58.26612854003906 3223.3291015625 58.27021789550781 3399.9267578125 58.279537200927734 5452.68310546875 58.28232192993164 3764.556884765625 58.296932220458984 4031.9208984375 58.32756042480469 3602.427490234375 58.33372116088867 3289.557861328125 66.06560516357422 3478.68603515625 71.87764739990234 4065.37646484375 73.7828598022461 5352.72216796875 73.78782653808594 5864.4814453125 74.857421875 5133.1171875 74.86762237548828 6719.34375 74.92278289794922 3832.879150390625 76.82805633544922 3471.253173828125 82.02963256835938 74766.6015625 84.04524993896484 42342.73046875 99.65524291992188 3188.8740234375 99.6834716796875 3491.26123046875 102.58448028564453 2797.595947265625 106.93071746826172 2942.36962890625 126.89531707763672 3227.390869140625 127.8536605834961 3845.038330078125 127.87905883789062 4759.84033203125 127.88774871826172 4083.173583984375 127.89676666259766 5567.2763671875 127.90565490722656 5311.11865234375 127.91409301757812 7400.5439453125 127.92201232910156 7482.17578125 127.92790985107422 7035.78515625 127.9326400756836 5509.087890625 127.94013977050781 9515.3115234375 127.94583892822266 7265.89306640625 127.95271301269531 8426.96484375 127.95802307128906 9017.8994140625 127.96333312988281 9542.0927734375 127.9708251953125 13250.1083984375 127.97625732421875 12312.1142578125 127.98470306396484 15149.09765625 127.99156188964844 13653.5712890625 127.99740600585938 20808.615234375 128.00697326660156 21531.638671875 128.01499938964844 31839.115234375 128.03465270996094 5336548.5 128.05076599121094 25456.662109375 128.0581512451172 30014.66796875 128.0677032470703 19907.462890625 128.0756072998047 19463.728515625 128.08087158203125 15872.779296875 128.08883666992188 13806.7802734375 128.0943603515625 11305.6552734375 128.10208129882812 11711.80078125 128.11141967773438 10257.9169921875 128.11984252929688 8947.0048828125 128.12832641601562 7073.90869140625 128.13194274902344 6729.9169921875 128.14390563964844 5816.185546875 128.15118408203125 6489.5439453125 128.1592559814453 6568.322265625 128.1683807373047 6132.900390625 128.17579650878906 3862.865234375 128.18106079101562 4340.24365234375 128.18984985351562 3964.87646484375 128.19375610351562 4295.32275390625 128.2032012939453 3658.388671875 128.2058868408203 3659.602294921875 137.4746551513672 3412.0576171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677146 PEPMASS=257.075989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677146 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677146 SCANS=161 60.465660095214844 4648.26318359375 63.820518493652344 4785.37353515625 71.11005401611328 3733.839599609375 73.38356018066406 3804.173828125 73.76113891601562 10681.7978515625 74.86161804199219 5026.74462890625 74.86727905273438 6945.05859375 74.8768081665039 5321.6962890625 74.91314697265625 3945.570556640625 74.9430160522461 3981.7841796875 82.73897552490234 4123.70849609375 84.97431945800781 5757.0966796875 89.26012420654297 4048.717529296875 94.61148834228516 4185.78662109375 99.67008972167969 7497.9541015625 99.70584869384766 3890.5419921875 99.78932189941406 4242.8017578125 120.63704681396484 3895.841796875 127.63898468017578 5070.44873046875 127.70831298828125 4044.937255859375 127.71402740478516 3696.659912109375 127.72154235839844 4076.554443359375 127.72663879394531 3949.040771484375 127.76519012451172 6619.16259765625 127.77394104003906 5879.53173828125 127.80021667480469 7252.25244140625 127.808349609375 6581.06591796875 127.81695556640625 5925.25439453125 127.8225326538086 6941.9736328125 127.83080291748047 8048.90087890625 127.83623504638672 6184.36962890625 127.84390258789062 10664.4658203125 127.85254669189453 7229.8798828125 127.85672760009766 8849.423828125 127.8624267578125 9688.8349609375 127.8703842163086 11642.9384765625 127.87676239013672 9840.6220703125 127.8835220336914 10937.9404296875 127.89302062988281 11120.072265625 127.90065002441406 11762.744140625 127.91020965576172 13704.201171875 127.91824340820312 11899.837890625 127.92240142822266 14187.5224609375 127.92880249023438 13088.423828125 127.93573760986328 15897.4228515625 127.94448852539062 16636.349609375 127.95362091064453 18948.189453125 127.96488952636719 22161.3359375 127.97138214111328 30602.939453125 127.978759765625 23480.669921875 127.98380279541016 29080.859375 127.98960876464844 35374.06640625 127.9961929321289 31360.01171875 128.0016632080078 46871.80078125 128.0139923095703 60134.2734375 128.03465270996094 11238981.0 128.05239868164062 54637.9296875 128.0625 55116.16796875 128.0712432861328 42346.80078125 128.08843994140625 28249.921875 128.09396362304688 28751.130859375 128.101806640625 26448.51171875 128.11151123046875 18638.572265625 128.12013244628906 21500.86328125 128.12525939941406 13570.3017578125 128.13229370117188 15674.0830078125 128.13742065429688 14115.62890625 128.1457061767578 14524.888671875 128.15524291992188 15909.7548828125 128.1633758544922 11051.6005859375 128.17123413085938 9445.7177734375 128.17532348632812 8989.7021484375 128.18153381347656 10928.7412109375 128.18984985351562 10771.4150390625 128.1959228515625 9234.322265625 128.2027130126953 7545.99951171875 128.21131896972656 7292.2568359375 128.220947265625 8973.01171875 128.22959899902344 9165.2958984375 128.23782348632812 8088.9462890625 128.24310302734375 7421.91455078125 128.24847412109375 5183.13623046875 128.25579833984375 7163.3701171875 128.2638702392578 5233.66455078125 128.2691192626953 7682.51171875 128.27528381347656 4151.8056640625 128.29087829589844 7606.09912109375 128.2971954345703 3944.021484375 128.32589721679688 4599.4482421875 128.34353637695312 4900.38427734375 128.34950256347656 3472.9755859375 128.3695526123047 4038.68603515625 128.3754425048828 6083.96533203125 128.42723083496094 4499.67138671875 128.43218994140625 3808.979736328125 128.4573974609375 7011.6396484375 129.03744506835938 10535.2626953125 139.3236083984375 4630.29736328125 164.29397583007812 4854.89990234375 165.96478271484375 13942.5419921875 187.3218536376953 3843.92919921875 197.08177185058594 3927.98583984375 198.10211181640625 3850.069580078125 198.2410125732422 5251.89892578125 198.91433715820312 5275.0263671875 207.03318786621094 6877.501953125 207.93051147460938 5541.41943359375 208.1038055419922 4334.52734375 239.2582244873047 5464.927734375 250.84568786621094 4797.59716796875 253.44520568847656 4149.2568359375 262.0248718261719 6276.0078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677147 PEPMASS=279.057587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677147 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677147 SCANS=159 71.23219299316406 2861.0634765625 73.75250244140625 5398.8876953125 73.7587661743164 6422.56884765625 73.7747573852539 5817.775390625 73.98226928710938 2768.853515625 74.85204315185547 4556.69482421875 74.88571166992188 2980.099365234375 79.93504333496094 3303.35498046875 92.11677551269531 3498.084228515625 96.76494598388672 3210.693115234375 99.64932250976562 3472.885009765625 99.83549499511719 3083.08056640625 119.46554565429688 3024.41162109375 120.04354095458984 4684.52685546875 127.96646118164062 4390.71240234375 127.97665405273438 4117.54150390625 127.98062133789062 3376.34228515625 127.9880599975586 5160.37255859375 127.99279022216797 6550.40234375 128.005126953125 7058.21923828125 128.01097106933594 9020.1162109375 128.0181884765625 8516.89453125 128.0346221923828 2046089.375 128.04893493652344 8342.14453125 128.05404663085938 9325.5556640625 128.0623016357422 8824.8408203125 128.0681610107422 8981.4951171875 128.0755615234375 6762.0458984375 128.08078002929688 4610.98876953125 128.0891876220703 5432.583984375 139.21630859375 4424.16259765625 139.27915954589844 3628.123779296875 141.33999633789062 3321.438720703125 142.38629150390625 3116.190673828125 152.87232971191406 3869.942626953125 165.9414825439453 4582.99951171875 165.96327209472656 8810.5302734375 165.98626708984375 5410.029296875 166.00787353515625 5298.6923828125 167.73233032226562 3502.51513671875 175.62936401367188 4087.199462890625 191.53890991210938 4358.8486328125 198.23780822753906 3857.547607421875 198.91331481933594 4829.587890625 208.06578063964844 4440.73046875 239.25711059570312 5137.94677734375 262.0316467285156 5966.64404296875 285.7110595703125 3448.949951171875 287.3519287109375 3220.488037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677148 PEPMASS=128.034515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677148 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677148 SCANS=234 56.33271026611328 2586.5419921875 57.42037582397461 3188.632080078125 58.018436431884766 3094.02734375 58.0247917175293 3517.66845703125 58.03209686279297 4421.875 58.043540954589844 4281.666015625 58.04584884643555 2962.819091796875 58.04774856567383 3326.326416015625 58.05133056640625 4703.6708984375 58.078392028808594 2921.705078125 58.0821647644043 3199.877685546875 58.08579635620117 2849.0615234375 58.4461784362793 3025.92333984375 62.35169219970703 2721.12255859375 68.46293640136719 3235.400390625 71.18893432617188 2739.105712890625 73.7289810180664 4111.96630859375 73.73531341552734 4426.1591796875 73.73966979980469 5018.41943359375 73.74520111083984 6459.4375 73.76252746582031 3912.245849609375 74.52854919433594 3636.357421875 74.53632354736328 3496.97119140625 74.57022857666016 3315.966796875 74.61012268066406 3133.2724609375 82.02957916259766 51421.69140625 84.04520416259766 29550.326171875 84.974365234375 4482.6484375 89.00682067871094 2985.370849609375 99.2292709350586 3753.968505859375 102.28006744384766 3386.973388671875 103.91288757324219 3011.331298828125 106.17217254638672 2859.834228515625 110.02494049072266 3716.2880859375 114.32071685791016 3425.128662109375 125.34617614746094 3485.704833984375 127.97144317626953 4246.6181640625 127.97635650634766 4042.03076171875 127.98400115966797 4644.283203125 127.98921966552734 5145.59619140625 127.99700927734375 3588.947265625 128.00161743164062 7112.5869140625 128.00759887695312 6185.45947265625 128.01539611816406 9041.3876953125 128.0225067138672 6951.81298828125 128.03466796875 1641884.25 128.05055236816406 7858.02294921875 128.0550079345703 7372.61328125 128.06349182128906 6445.8251953125 128.07211303710938 6450.67333984375 128.0815887451172 2859.234375 128.20411682128906 3609.181396484375 129.13088989257812 3668.907958984375 138.66323852539062 4085.7900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677149 PEPMASS=257.075958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677149 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677149 SCANS=154 66.53587341308594 2725.378173828125 69.73808288574219 3421.94775390625 70.8641128540039 2779.15234375 71.57027435302734 3045.011474609375 73.7550277709961 4244.5595703125 73.76200103759766 7104.0107421875 73.7724838256836 7933.20361328125 73.78101348876953 4343.6533203125 74.54569244384766 3946.426025390625 74.55628967285156 3075.110595703125 74.59966278076172 3686.235595703125 75.4785385131836 2847.20751953125 75.72216033935547 2672.68212890625 81.94043731689453 3400.8291015625 88.11981201171875 3086.457763671875 91.76075744628906 3548.38818359375 94.5807876586914 3103.778564453125 99.24370574951172 2846.34716796875 99.25333404541016 3186.51220703125 100.16674041748047 2882.17138671875 102.78655242919922 3655.074951171875 104.66255187988281 2908.948486328125 110.12431335449219 3040.471435546875 120.04444122314453 4031.6923828125 127.6160888671875 5192.39306640625 127.67464447021484 3460.858642578125 127.67888641357422 2983.296875 127.68672180175781 3400.33447265625 127.69290924072266 3373.070556640625 127.7091293334961 3461.254638671875 127.71809387207031 3438.865234375 127.72628784179688 4395.09326171875 127.73463439941406 3809.58154296875 127.74011993408203 4190.783203125 127.74754333496094 3467.90283203125 127.75169372558594 3652.119384765625 127.75726318359375 5128.67138671875 127.76395416259766 3380.39990234375 127.7700424194336 5116.83447265625 127.77517700195312 4184.45703125 127.78316497802734 6158.6875 127.79141998291016 4789.5673828125 127.79682922363281 4981.4462890625 127.80540466308594 5680.64208984375 127.81378936767578 7166.7099609375 127.82266998291016 5669.9814453125 127.8277816772461 5379.587890625 127.83435821533203 6829.2880859375 127.83946990966797 6353.833984375 127.84467315673828 7788.2119140625 127.85253143310547 8213.8203125 127.85798645019531 6986.40185546875 127.86246490478516 8010.1923828125 127.87015533447266 8079.09326171875 127.87842559814453 7990.06298828125 127.88336944580078 9042.4208984375 127.89325714111328 11837.763671875 127.9011001586914 11732.0107421875 127.9096450805664 10514.21875 127.91466522216797 11710.0771484375 127.9232177734375 16178.2216796875 127.9316177368164 15609.869140625 127.9408950805664 14600.966796875 127.94882202148438 16005.2001953125 127.95411682128906 19814.68359375 127.96218872070312 21405.7734375 127.96758270263672 20716.33203125 127.97539520263672 25560.54296875 127.9808349609375 24729.865234375 127.98851013183594 34655.8828125 127.99848937988281 33943.91015625 128.00784301757812 40657.625 128.01129150390625 44353.23046875 128.01837158203125 59505.71484375 128.03466796875 9779382.0 128.04998779296875 28464.484375 128.05433654785156 58593.07421875 128.06634521484375 35545.84375 128.07435607910156 29193.552734375 128.08457946777344 30720.6484375 128.0908660888672 21224.39453125 128.09812927246094 22801.8359375 128.1048126220703 16982.8125 128.1112518310547 17815.8125 128.11656188964844 14970.048828125 128.1241912841797 16503.115234375 128.13304138183594 15291.384765625 128.1420135498047 15364.7099609375 128.15069580078125 11181.89453125 128.1637725830078 10639.1181640625 128.17160034179688 9113.48828125 128.17799377441406 7642.1201171875 128.1858367919922 7801.7900390625 128.19383239746094 7516.33251953125 128.1992950439453 7609.01220703125 128.2074737548828 8167.62890625 128.2148895263672 6543.27880859375 128.22113037109375 8818.2666015625 128.22872924804688 5534.71875 128.23373413085938 6453.30419921875 128.23927307128906 5855.01611328125 128.2443084716797 5789.2197265625 128.25209045410156 6746.9892578125 128.25848388671875 4170.8759765625 128.26463317871094 7111.26318359375 128.27511596679688 4669.080078125 128.28305053710938 4621.38427734375 128.28749084472656 4359.59619140625 128.29409790039062 4428.36474609375 128.30062866210938 3981.656494140625 128.3089599609375 5512.9423828125 128.31690979003906 3263.87158203125 128.3223876953125 4769.54541015625 128.3302459716797 4486.6298828125 128.335693359375 3739.034912109375 128.34361267089844 3471.349853515625 128.3565673828125 4177.701171875 128.4548797607422 5587.12890625 129.03749084472656 16970.576171875 133.09756469726562 3703.144775390625 138.6210174560547 5128.57763671875 165.95545959472656 6769.6806640625 165.97181701660156 4052.666015625 165.98880004882812 8740.751953125 177.255859375 3144.202392578125 183.28184509277344 3224.599365234375 191.5400848388672 3955.6015625 198.93223571777344 5482.7841796875 207.074462890625 3831.56884765625 207.11788940429688 5160.96533203125 207.2279815673828 4797.7197265625 207.2819366455078 3455.539306640625 217.96234130859375 4548.54833984375 220.21371459960938 3477.50048828125 239.2604217529297 5398.93994140625 244.04714965820312 3302.94091796875 245.23342895507812 3684.749267578125 250.04139709472656 2870.655029296875 258.08001708984375 29830.74609375 265.4755554199219 3305.843017578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677150 PEPMASS=279.057739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyroglutamicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyroglutamicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(=O)NC1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=7405.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677150 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677150 SCANS=164 73.73743438720703 6212.35107421875 73.75479888916016 4674.89892578125 74.51276397705078 4121.958984375 74.53872680664062 3739.4365234375 74.5454330444336 4420.77099609375 74.57431030273438 3753.9736328125 74.60541534423828 3117.511474609375 99.33336639404297 3904.875 107.64811706542969 3174.90966796875 123.78239440917969 2952.935791015625 127.94169616699219 4851.60986328125 127.9708480834961 4499.29296875 127.9761734008789 5403.541015625 127.98379516601562 5748.79833984375 127.98960876464844 5224.40576171875 128.001953125 7795.3505859375 128.01109313964844 9784.330078125 128.0176239013672 7854.63037109375 128.03469848632812 2100160.5 128.0547637939453 9954.1953125 128.06260681152344 7554.02294921875 128.07200622558594 8246.9287109375 128.078857421875 4205.486328125 128.08407592773438 4990.84716796875 128.08999633789062 4131.7451171875 128.09400939941406 4183.04541015625 128.10198974609375 3297.02197265625 128.10702514648438 3259.790283203125 128.11459350585938 3017.787353515625 128.11941528320312 3116.75634765625 134.88751220703125 2886.397216796875 136.32008361816406 3255.602294921875 138.708251953125 4011.506591796875 141.36587524414062 3059.575439453125 147.53150939941406 3440.934814453125 150.39987182617188 3319.619140625 160.07534790039062 3707.898681640625 165.91087341308594 7341.37646484375 165.92601013183594 6722.8798828125 167.01132202148438 3909.32568359375 167.73609924316406 3309.468505859375 198.26580810546875 4134.4794921875 200.5691375732422 2673.989501953125 207.09896850585938 6544.12109375 207.28646850585938 3533.283935546875 239.2567138671875 5104.5302734375 259.9720458984375 3389.514404296875 262.0820007324219 5144.2890625 267.70458984375 3597.6474609375 275.6221923828125 3154.689697265625 277.1093444824219 3078.077880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677151 PEPMASS=253.119995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=0.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Pyrraline-neg_191002102424.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=pyrraline [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO INCHI=InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) INCHIAUX=VTYFITADLSVOAS-UHFFFAOYSA-N PUBMED=14274616.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677151 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677151 SCANS=73 65.26415252685547 1711.528076171875 65.27071380615234 1731.12158203125 65.74225616455078 3074.91357421875 66.07440185546875 2905.95458984375 66.46275329589844 1824.5147705078125 67.56441497802734 1940.611328125 67.90513610839844 2305.69140625 68.62380981445312 1999.9354248046875 68.63692474365234 2767.55224609375 68.63770294189453 2255.87646484375 68.64115142822266 2639.91259765625 68.64337921142578 3212.74853515625 68.6445541381836 3998.475341796875 68.64579010009766 5091.38720703125 68.64767456054688 3879.3798828125 68.64828491210938 3534.189208984375 68.64894104003906 1935.8494873046875 68.64971923828125 3734.7158203125 68.65154266357422 3365.6162109375 68.65237426757812 7104.7490234375 68.65403747558594 11876.3935546875 68.65530395507812 8039.2255859375 68.65609741210938 9906.4462890625 68.65748596191406 6778.8779296875 68.65815734863281 6637.49169921875 68.6598129272461 7658.974609375 68.662109375 11575.2177734375 68.66427612304688 7048.01953125 68.6648941040039 7930.22509765625 68.66616821289062 3647.4853515625 68.66806030273438 5986.7607421875 68.66893768310547 8914.009765625 68.6699447631836 10204.6728515625 68.67058563232422 13922.31640625 68.67188262939453 11521.041015625 68.672607421875 14503.9638671875 68.67472076416016 7280.48291015625 68.67619323730469 3418.516845703125 68.67828369140625 9185.0673828125 68.68000030517578 8658.2939453125 68.68072509765625 4602.73095703125 68.6822509765625 6022.7509765625 68.68476104736328 2966.591796875 68.68531036376953 3041.637939453125 68.68712615966797 4602.1376953125 68.68832397460938 4324.72314453125 68.68917846679688 4408.32568359375 68.6906967163086 3062.94921875 68.69176483154297 2392.10693359375 68.6928482055664 3749.943359375 68.69408416748047 2696.814697265625 68.69547271728516 5402.46240234375 68.69800567626953 3915.86328125 68.69902801513672 2246.012451171875 68.70197296142578 3709.6806640625 68.70307159423828 3943.2548828125 68.7035903930664 5110.18798828125 68.70552825927734 5546.76416015625 68.70787811279297 2720.25537109375 68.70980072021484 2874.939697265625 68.71076965332031 4969.19970703125 68.71149444580078 4407.54052734375 68.71292877197266 4606.54736328125 68.71391296386719 2961.82080078125 68.71544647216797 3339.632080078125 68.71603393554688 3873.7724609375 68.71853637695312 6030.75927734375 68.72007751464844 8162.17236328125 68.72127532958984 8438.38671875 68.72221374511719 9100.14453125 68.72439575195312 3984.9130859375 68.72779846191406 5252.7490234375 68.72962188720703 5104.5029296875 68.73159790039062 3263.6328125 68.7325668334961 2592.92724609375 68.73322296142578 1832.1563720703125 68.7350082397461 5063.6650390625 68.73663330078125 6588.466796875 68.738037109375 5823.380859375 68.73875427246094 6506.765625 68.74022674560547 3146.696044921875 68.74098205566406 3006.453125 68.74425506591797 5240.23193359375 68.74610900878906 4196.38427734375 68.74779510498047 2069.882080078125 68.74830627441406 1803.576416015625 68.75155639648438 2859.486328125 68.75314331054688 4212.52587890625 68.7544937133789 3356.3310546875 68.75531768798828 5172.1484375 68.76092529296875 2964.04833984375 68.76268768310547 3569.44287109375 68.76473999023438 2606.833740234375 68.7680435180664 2222.014404296875 68.76964569091797 2482.21875 68.77085876464844 2405.34765625 68.77188110351562 3464.337646484375 68.77751922607422 3707.596435546875 68.78591918945312 2436.504150390625 68.79393005371094 1985.4111328125 68.81048583984375 2029.510986328125 68.82916259765625 2012.8201904296875 69.15888977050781 1916.66845703125 69.20964813232422 1954.212890625 69.49491119384766 1800.6937255859375 70.864990234375 2587.068359375 70.96610260009766 9296.21875 71.2323226928711 1919.38037109375 71.6102294921875 1913.2515869140625 72.20288848876953 2376.223876953125 72.75650024414062 1730.68310546875 73.13080596923828 1618.7225341796875 76.91011810302734 1896.9969482421875 77.02674102783203 2103.483642578125 78.03545379638672 1743.6671142578125 82.0792465209961 2086.341064453125 82.53329467773438 1893.3009033203125 82.65223693847656 1844.8330078125 82.68388366699219 1693.980712890625 85.32340240478516 4209.63232421875 85.33065032958984 4339.619140625 85.33211517333984 2776.959716796875 85.33727264404297 15379.826171875 85.3440933227539 2609.940673828125 85.35095977783203 4106.24609375 85.35388946533203 2131.2294921875 88.65875244140625 5890.89599609375 88.68304443359375 2395.791015625 89.76289367675781 1816.3927001953125 90.06507873535156 1775.6583251953125 91.3836898803711 1697.151611328125 91.38479614257812 1652.6312255859375 91.38684844970703 2144.090576171875 91.38856506347656 2755.033447265625 91.39139556884766 2230.112548828125 91.39403533935547 3699.172607421875 91.39669036865234 9599.6337890625 91.39974975585938 6768.5869140625 91.40381622314453 3501.083740234375 91.40595245361328 5217.23876953125 91.4087905883789 6664.18798828125 91.41197204589844 7404.59912109375 91.41393280029297 5991.21142578125 91.41679382324219 3111.201171875 91.41934204101562 7665.28662109375 91.42192077636719 15791.2529296875 91.42354583740234 1764.8505859375 91.42516326904297 12691.697265625 91.42845916748047 5174.83251953125 91.43142700195312 5774.8935546875 91.43254852294922 5989.73779296875 91.43376159667969 6427.6630859375 91.436279296875 4428.05029296875 91.4372329711914 2757.104736328125 91.45027160644531 1864.1865234375 91.45425415039062 2201.30029296875 91.45732116699219 2082.5380859375 91.45794677734375 2171.724609375 91.4594497680664 2142.692138671875 91.46147155761719 1475.34228515625 91.46271514892578 3972.586181640625 91.46438598632812 2887.299072265625 91.4726791381836 6472.3359375 91.47586059570312 5758.14697265625 91.4834213256836 3381.758544921875 91.48458862304688 4531.2900390625 91.4869384765625 4051.095458984375 91.48989868164062 4059.58251953125 91.4955062866211 4156.6318359375 91.4981689453125 8478.56640625 91.50140380859375 7742.4169921875 91.5075912475586 2789.763427734375 91.5088119506836 3217.119384765625 91.51249694824219 3945.0400390625 91.5153579711914 2984.462158203125 91.5208740234375 2860.34375 91.5235366821289 5755.91796875 91.52685546875 5162.57763671875 91.53411102294922 3607.35888671875 91.53785705566406 2981.607177734375 91.54131317138672 2492.091796875 91.54902648925781 3589.700439453125 91.55238342285156 2830.57080078125 91.57453155517578 2558.080322265625 91.5776596069336 3095.433837890625 91.5853271484375 1572.331787109375 91.58848571777344 1952.646484375 91.60330200195312 1620.80615234375 100.39025115966797 2340.189208984375 110.1518325805664 1790.0921630859375 110.1532211303711 1932.36962890625 113.5765380859375 2177.681884765625 116.87538146972656 2390.43310546875 117.08302307128906 1780.5064697265625 117.27798461914062 2165.6025390625 118.89051055908203 1830.37548828125 119.8466567993164 1741.5416259765625 124.78431701660156 2150.93310546875 125.21747589111328 1898.3084716796875 127.59843444824219 2161.234619140625 127.64016723632812 4198.42822265625 127.6448745727539 2869.98681640625 127.65629577636719 3736.0048828125 127.65999603271484 3162.672119140625 127.661865234375 3422.43017578125 127.66549682617188 3993.50390625 127.66826629638672 5034.77978515625 127.67105865478516 3758.340576171875 127.67920684814453 5007.779296875 127.68205261230469 10505.484375 127.68688201904297 5598.85205078125 127.68910217285156 4490.123046875 127.6932373046875 2429.910400390625 127.69731903076172 5696.93701171875 127.69904327392578 3995.74853515625 127.70162200927734 3242.103515625 127.70357513427734 3699.136474609375 127.70722198486328 3236.819580078125 127.71012115478516 2441.49560546875 127.72383117675781 3590.30322265625 127.72578430175781 3377.15869140625 127.72919464111328 3047.935791015625 127.74116516113281 2106.606689453125 127.74750518798828 2186.209716796875 127.75214385986328 4656.94580078125 127.75492095947266 3078.2236328125 127.76313781738281 3218.80517578125 127.7660140991211 6715.5185546875 127.77090454101562 3042.80029296875 127.77244567871094 3397.69140625 127.78136444091797 2631.704833984375 127.78302764892578 3870.782958984375 127.80784606933594 4066.17138671875 127.81272888183594 2722.404296875 127.82337951660156 2582.426025390625 127.84956359863281 2292.468505859375 127.8572006225586 1987.24462890625 128.02398681640625 1856.64208984375 130.6626434326172 1884.17333984375 131.43753051757812 2419.9052734375 131.44174194335938 2228.645751953125 131.44691467285156 3102.2685546875 131.98541259765625 1973.282470703125 133.93006896972656 2095.601318359375 139.09092712402344 2812.01611328125 141.674560546875 2051.0615234375 149.17747497558594 2019.0711669921875 149.28228759765625 1827.3402099609375 157.67625427246094 2164.882080078125 159.1710662841797 2647.937255859375 160.6502685546875 1876.3997802734375 161.10910034179688 2043.162109375 168.26690673828125 2016.8594970703125 168.29998779296875 3762.289306640625 168.30447387695312 1702.456787109375 169.0371551513672 1872.9964599609375 169.6153106689453 1812.654052734375 171.2131805419922 2420.98388671875 173.8304443359375 2348.278076171875 173.83824157714844 2123.7470703125 178.64964294433594 1880.5506591796875 179.85032653808594 1741.199951171875 181.63978576660156 1936.7958984375 182.28628540039062 1718.38671875 188.3556671142578 1777.6636962890625 190.64801025390625 3209.2802734375 190.68995666503906 2455.3876953125 190.69384765625 3494.79931640625 190.69967651367188 6310.669921875 190.7057647705078 2769.238525390625 190.70950317382812 1684.7708740234375 190.71583557128906 6754.541015625 190.7238311767578 14042.7001953125 190.73379516601562 8226.74609375 190.74185180664062 3853.878173828125 190.74464416503906 2827.133056640625 190.74879455566406 4677.73486328125 190.76866149902344 2737.885009765625 190.7771453857422 2772.5869140625 190.7825164794922 2441.59619140625 190.79246520996094 2655.108642578125 190.79624938964844 3609.67724609375 190.80043029785156 7095.62939453125 190.81011962890625 2761.5751953125 190.81336975097656 1983.2012939453125 190.82846069335938 2806.679443359375 190.8482208251953 2113.7841796875 190.8525390625 4292.26953125 190.85745239257812 2987.457275390625 190.868896484375 5675.216796875 190.87228393554688 2481.666748046875 190.87664794921875 10628.8251953125 190.8868408203125 4551.529296875 190.89552307128906 2436.227783203125 190.89759826660156 2880.831787109375 190.9014892578125 3797.947509765625 190.90560913085938 2595.88427734375 190.94512939453125 4201.33984375 190.95362854003906 5869.85498046875 190.96315002441406 3915.885986328125 190.99305725097656 2091.5322265625 191.02992248535156 3682.388916015625 191.03993225097656 2507.099609375 191.10714721679688 2236.889892578125 192.6092529296875 2464.54248046875 192.614990234375 4170.8896484375 192.61862182617188 3948.49365234375 199.38177490234375 2365.48583984375 199.48214721679688 7411.2802734375 200.2720489501953 2199.4384765625 200.3544921875 8688.9716796875 207.77780151367188 5976.9267578125 215.1357879638672 2230.194091796875 229.28260803222656 2944.910888671875 229.38446044921875 2029.2569580078125 229.46673583984375 2169.66357421875 229.48495483398438 2389.781005859375 229.53370666503906 2199.099853515625 229.56495666503906 2568.412841796875 229.56858825683594 2465.697265625 240.34988403320312 1829.9169921875 242.33001708984375 1886.508056640625 252.02001953125 1761.7322998046875 253.056640625 3660.123046875 253.05894470214844 1947.1256103515625 253.0749969482422 5224.30419921875 253.08096313476562 4697.90576171875 253.08377075195312 4252.12255859375 253.08697509765625 5180.69140625 253.0897979736328 4770.01513671875 253.09300231933594 6262.0869140625 253.0961151123047 7646.978515625 253.09906005859375 7085.19873046875 253.1021270751953 8905.6181640625 253.1052703857422 12251.87109375 253.11915588378906 1555819.0 253.12974548339844 8116.57421875 253.13218688964844 8410.591796875 253.13552856445312 9566.6923828125 253.13853454589844 8770.900390625 253.14151000976562 6853.01220703125 253.14471435546875 6700.51220703125 253.1475830078125 5396.3095703125 253.15093994140625 6004.90380859375 253.16012573242188 4956.32177734375 253.169189453125 3953.4423828125 253.1719207763672 2671.352783203125 262.9688415527344 7108.98876953125 268.4935302734375 1970.264892578125 268.6511535644531 2107.510009765625 269.4739990234375 2127.999267578125 271.5971984863281 2675.113525390625 271.60906982421875 3156.31640625 271.6166076660156 6594.7529296875 271.624267578125 2444.60009765625 271.6275329589844 2325.36669921875 272.602783203125 1963.8372802734375 275.6746826171875 1978.1190185546875 279.6470031738281 2090.143798828125 279.82318115234375 2273.97216796875 280.7844543457031 1789.9620361328125 281.2315368652344 2315.869140625 283.3816833496094 1707.431640625 283.4756164550781 3610.949951171875 283.5730895996094 2497.92236328125 283.67059326171875 3466.64404296875 283.7662048339844 3923.814697265625 283.86444091796875 26404.251953125 283.9608154296875 2809.3740234375 284.1579895019531 3037.8837890625 284.2544860839844 2198.61083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677153 PEPMASS=197.006561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/PyruvicAcid_neg_CID_urine_20min.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=PyruvicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=1060.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677153 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677153 SCANS=99 56.34544372558594 4055.748046875 56.348751068115234 8698.599609375 56.35231399536133 9116.931640625 56.35748291015625 12810.8740234375 56.361106872558594 11671.0224609375 56.36543655395508 5841.74072265625 56.37110900878906 19225.63671875 56.3775749206543 26634.11328125 56.382537841796875 13335.2568359375 56.38566970825195 6694.10205078125 56.389259338378906 15452.5439453125 56.39241409301758 16865.392578125 56.395050048828125 11707.8349609375 56.40024948120117 8768.5068359375 56.403343200683594 15880.3720703125 56.40833282470703 6955.97998046875 56.41605758666992 18935.638671875 56.42024612426758 6750.26953125 56.4248046875 7041.2978515625 56.428585052490234 11468.888671875 56.43437576293945 5844.2783203125 56.43701934814453 8037.9013671875 56.44133377075195 6608.29443359375 56.44649887084961 6777.52490234375 56.44920349121094 5768.61083984375 56.45449447631836 3500.291748046875 56.4588623046875 4827.6611328125 56.47366714477539 4504.8388671875 61.04941177368164 2964.49169921875 66.6323471069336 3526.606689453125 68.41719055175781 2709.989990234375 68.58402252197266 3955.437255859375 72.3751220703125 5174.2578125 72.38140869140625 5971.43017578125 72.38755798339844 7092.07177734375 72.40321350097656 11605.6240234375 72.40545654296875 11449.052734375 72.41145324707031 9305.09375 72.41345977783203 8735.6552734375 72.41947174072266 4744.92919921875 72.4238052368164 7983.4091796875 72.42826080322266 14377.66796875 72.4327621459961 6818.28125 72.43859100341797 7908.46875 72.44390869140625 6376.89892578125 72.44926452636719 9549.9150390625 72.4551010131836 5649.796875 72.46307373046875 5472.32080078125 72.46757507324219 9450.4697265625 72.47553253173828 6948.2431640625 72.48777770996094 6186.93603515625 72.49728393554688 3286.38671875 72.50595092773438 2958.684814453125 72.51103210449219 5017.9365234375 76.97605895996094 4521.32177734375 85.0561752319336 15195.5625 85.06134796142578 4952.55322265625 87.00902557373047 97375.546875 87.30770874023438 3171.035400390625 88.36548614501953 6656.69580078125 88.40406036376953 5421.6201171875 89.06792449951172 3035.828857421875 95.05006408691406 2888.02587890625 96.36497497558594 3290.916748046875 96.39322662353516 11813.595703125 96.40392303466797 6938.0146484375 96.42049407958984 9737.1904296875 96.42720031738281 7262.4306640625 96.44210052490234 7145.73193359375 96.45194244384766 7710.8427734375 96.45965576171875 5327.69287109375 96.46756744384766 4549.95361328125 96.49258422851562 7145.36767578125 96.50789642333984 3236.70849609375 96.52056884765625 4919.91845703125 96.54796600341797 4023.3837890625 99.2549057006836 3700.72314453125 108.99101257324219 13175.0546875 125.0094985961914 3463.1240234375 127.00154113769531 25266.14453125 134.62132263183594 9212.828125 134.66517639160156 9119.5341796875 134.69886779785156 7435.91455078125 134.74256896972656 4549.0947265625 134.75611877441406 4683.55078125 134.7732696533203 3743.21923828125 134.7949676513672 4147.142578125 143.13803100585938 9752.1298828125 168.291748046875 4279.50537109375 173.1968231201172 11412.4228515625 174.35577392578125 3427.8525390625 175.2405242919922 3230.6279296875 180.21237182617188 3549.56689453125 189.71730041503906 2781.3896484375 198.9097900390625 6901.3681640625 199.5056610107422 3599.89501953125 199.58462524414062 10241.1162109375 201.00244140625 3189.398681640625 201.08607482910156 7720.66748046875 201.10763549804688 4536.37890625 201.1676025390625 11478.02734375 201.21932983398438 7572.63671875 201.26425170898438 7084.380859375 201.30422973632812 6892.34814453125 201.35435485839844 4138.09814453125 201.3892364501953 4139.9375 205.0188751220703 3534.705322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677154 PEPMASS=191.054642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677154 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677154 SCANS=118 52.32276916503906 68179.0234375 54.27245330810547 60673.24609375 57.3266487121582 63601.4921875 57.724151611328125 68570.140625 57.90943908691406 136922.8125 57.926849365234375 111551.0234375 57.97244644165039 80248.328125 59.013816833496094 959516.25 60.9930534362793 158320.109375 63.09012222290039 75910.484375 66.08244323730469 71796.875 67.01880645751953 154096.203125 69.03437042236328 206445.0 71.01380920410156 1201485.375 73.7745132446289 96928.53125 73.78411865234375 92360.2265625 73.78855895996094 177872.890625 73.79708862304688 114713.90625 73.80194854736328 120924.1953125 73.80661010742188 147184.6875 73.81503295898438 65382.03515625 74.38485717773438 71513.109375 74.4018783569336 100789.984375 74.41777801513672 60528.52734375 74.5733871459961 63688.30078125 75.9788818359375 77238.90625 81.03446197509766 720112.3125 83.01354217529297 152681.984375 83.05004119873047 631636.375 84.12137603759766 70614.359375 85.01383209228516 144381.375 85.02088165283203 174647.625 85.02926635742188 25252538.0 85.03689575195312 79842.0 87.00853729248047 4600195.0 88.18082427978516 76001.3125 93.03434753417969 16423117.0 97.0289077758789 137785.703125 99.00845336914062 313584.5 99.04484558105469 1060805.25 99.97899627685547 73268.234375 105.15863037109375 66756.3984375 108.02136993408203 114864.71875 109.02908325195312 7780049.0 111.00850677490234 454542.5625 111.03665924072266 108635.71875 111.04478454589844 9279760.0 113.02392578125 355943.46875 114.45958709716797 73970.703125 115.03958892822266 470286.71875 117.8478775024414 78836.6328125 120.04430389404297 78589.03125 122.75865173339844 75250.015625 125.02392578125 169973.421875 127.01971435546875 112483.3515625 127.02348327636719 126850.140625 127.03949737548828 21830970.0 127.06278228759766 103903.9921875 127.06612396240234 63552.4765625 129.0189208984375 145394.546875 129.0562286376953 138944.46875 137.02366638183594 583530.3125 143.03404235839844 557233.9375 153.01856994628906 1266630.375 155.03419494628906 2083930.75 162.11766052246094 87851.8125 166.01974487304688 171400.875 166.0355224609375 102333.5078125 166.08306884765625 102055.515625 168.82827758789062 86724.7578125 171.0289306640625 5404331.0 173.0445556640625 13988105.0 173.10585021972656 76251.1953125 185.23118591308594 73199.0703125 190.76483154296875 81200.5 190.77215576171875 130899.125 190.8050079345703 101841.6796875 190.81227111816406 136886.8125 190.8445587158203 143133.921875 190.85177612304688 205021.953125 190.8763427734375 165108.03125 190.88433837890625 192535.6875 190.8916778564453 268143.59375 190.9084014892578 219321.15625 190.91561889648438 297738.0625 190.92428588867188 233652.390625 190.93194580078125 283201.53125 190.93995666503906 330317.25 190.94761657714844 377428.78125 190.95608520507812 322059.8125 190.96401977539062 369328.4375 190.97183227539062 429843.96875 190.97950744628906 537701.9375 190.98843383789062 447143.15625 190.99549865722656 609089.625 191.003662109375 648026.0 191.01229858398438 590262.0625 191.0196533203125 818411.1875 191.0270233154297 657534.375 191.05482482910156 124270040.0 191.0831756591797 534621.125 191.0917510986328 652361.3125 191.09925842285156 751938.625 191.10751342773438 606610.3125 191.1153564453125 542219.0625 191.12342834472656 533155.5 191.13136291503906 421913.25 191.13937377929688 411767.125 191.14739990234375 386258.65625 191.15528869628906 376002.84375 191.1632537841797 340169.28125 191.171630859375 269792.5 191.17955017089844 292884.53125 191.18698120117188 312811.3125 191.19541931152344 252940.859375 191.2032470703125 255987.203125 191.2115936279297 193602.390625 191.21926879882812 212377.46875 191.22718811035156 211557.875 191.2355194091797 204754.140625 191.2429656982422 197096.25 191.25967407226562 143296.671875 191.26693725585938 196696.734375 191.27560424804688 171432.671875 191.28280639648438 159229.828125 191.29873657226562 175404.625 191.37091064453125 134483.796875 191.53883361816406 144630.625 END IONS BEGIN IONS TITLE=CCMSLIB00006677155 PEPMASS=383.116577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677155 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677155 SCANS=123 99.03364562988281 4630.85009765625 99.04825592041016 4042.17041015625 102.13426971435547 3239.602294921875 107.22229766845703 3131.498779296875 116.33096313476562 3337.2431640625 126.33511352539062 3451.3427734375 153.45404052734375 3758.408203125 166.0829315185547 9859.1396484375 166.10369873046875 11369.677734375 166.13333129882812 5554.42431640625 171.9384307861328 3268.875 171.9465789794922 3239.061279296875 191.0518035888672 5499.3671875 194.97914123535156 3598.218505859375 206.59814453125 3533.6748046875 206.69146728515625 4078.216552734375 206.75498962402344 5693.32373046875 222.69297790527344 3818.754150390625 262.13983154296875 5770.66015625 266.649169921875 4112.54541015625 339.776123046875 10500.6201171875 339.8125305175781 4833.55810546875 339.8539123535156 4837.64599609375 339.8861999511719 4469.78515625 341.6678161621094 4586.86083984375 342.3865966796875 5821.9453125 349.55853271484375 3430.181884765625 359.3699035644531 3885.08837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677156 PEPMASS=405.098328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677156 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677156 SCANS=134 101.00535583496094 3048.09521484375 108.95381164550781 3501.69921875 111.2276611328125 2806.895751953125 111.29154968261719 2640.39501953125 120.06929779052734 3175.58203125 127.03963470458984 7961.49169921875 136.68414306640625 3334.021240234375 139.96946716308594 3693.54150390625 142.86529541015625 4652.787109375 163.8654327392578 3888.140869140625 165.92550659179688 9789.6044921875 165.9426727294922 6423.80419921875 165.96275329589844 4007.597412109375 173.04470825195312 10434.6845703125 190.9096221923828 3395.856201171875 190.91519165039062 5031.787109375 190.95726013183594 4404.791015625 190.96328735351562 6979.63037109375 190.98155212402344 5831.88134765625 190.98721313476562 10401.3740234375 190.9961700439453 7668.26171875 191.00392150878906 10446.017578125 191.0113525390625 10891.404296875 191.01988220214844 9701.7705078125 191.0276641845703 6194.3388671875 191.05455017089844 2106790.5 191.08351135253906 9804.3623046875 191.0919647216797 10692.115234375 191.09890747070312 11864.6083984375 191.10772705078125 8675.98828125 191.1154022216797 9715.5869140625 191.1242218017578 5719.35888671875 191.13099670410156 7612.40234375 191.13906860351562 6631.08203125 194.9247589111328 3014.655517578125 199.03582763671875 5033.126953125 205.62940979003906 3108.666748046875 206.65025329589844 3355.93603515625 206.82608032226562 4144.740234375 215.7538299560547 3172.36767578125 252.8806610107422 3558.824462890625 262.1439208984375 4845.26220703125 272.68792724609375 3536.421630859375 273.0569763183594 49998.8203125 299.07330322265625 29514.80859375 304.03204345703125 3150.82177734375 304.7450866699219 3227.634765625 339.77325439453125 13854.8115234375 342.3887939453125 5846.89306640625 345.4255065917969 3380.118408203125 348.8265380859375 4358.90478515625 387.08782958984375 150018.765625 409.2755432128906 3534.707763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677157 PEPMASS=191.054611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677157 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677157 SCANS=118 55.45597839355469 72596.15625 57.89632034301758 74161.71875 57.89908218383789 71722.734375 57.90864562988281 95671.8359375 57.91251754760742 85418.7421875 57.91582107543945 88394.671875 57.9261474609375 152887.96875 57.95057678222656 108821.734375 59.01388168334961 992472.125 60.99325942993164 188913.125 62.1959114074707 62740.171875 64.0933609008789 67955.78125 67.018798828125 174822.5625 69.03472900390625 193592.875 71.01382446289062 1108213.25 73.78785705566406 109357.3046875 73.80735778808594 86911.6875 73.81512451171875 64357.9921875 73.8182373046875 95936.4765625 73.82369232177734 101117.1640625 74.3949203491211 87277.921875 74.40107727050781 72613.375 74.42808532714844 69992.2734375 74.44049072265625 69964.0078125 74.60643005371094 59311.296875 81.03450012207031 799701.1875 83.01407623291016 154512.8125 83.05008697509766 691420.25 84.96305084228516 79871.9296875 85.02932739257812 24944782.0 85.04212188720703 120790.90625 85.04403686523438 77667.75 87.00859832763672 4950198.5 90.47360229492188 61534.56640625 93.03440856933594 15925864.0 94.27035522460938 66542.3828125 94.98369598388672 66835.3125 95.9964828491211 66452.609375 96.02153015136719 158391.46875 97.02962493896484 91533.71875 98.79222106933594 74528.2265625 99.00862884521484 380637.09375 99.04484558105469 1321634.0 99.8479232788086 66580.421875 101.02423858642578 156422.203125 101.28319549560547 86805.359375 105.11261749267578 58627.453125 108.02194213867188 75990.6796875 109.0291519165039 7460181.5 110.90025329589844 69640.53125 111.0084228515625 369387.125 111.04483795166016 9314295.0 113.02425384521484 235432.390625 115.03984832763672 565901.3125 125.02379608154297 162235.5 127.0066909790039 75788.140625 127.03956604003906 21299656.0 127.05873107910156 139762.8125 129.01853942871094 116520.1171875 129.05540466308594 139149.5 136.70553588867188 95053.125 137.02395629882812 604080.625 143.03399658203125 410196.25 153.0185546875 1301909.125 155.03428649902344 2058227.75 166.0167236328125 82577.0546875 166.0333251953125 86356.15625 166.05020141601562 93833.96875 166.0786895751953 117655.3828125 166.09857177734375 121917.7578125 171.02906799316406 4977087.5 172.37014770507812 71665.03125 173.0446319580078 13543550.0 188.73414611816406 89250.09375 190.78990173339844 84078.921875 190.7960968017578 168067.28125 190.8365020751953 143272.21875 190.84384155273438 214447.546875 190.86138916015625 133340.5625 190.86761474609375 251254.65625 190.87646484375 191325.0 190.88392639160156 220694.21875 190.90017700195312 226513.375 190.90814208984375 238521.265625 190.91575622558594 326385.96875 190.92428588867188 234744.578125 190.9322052001953 309149.40625 190.9394073486328 415543.59375 190.9485321044922 283169.0 190.95567321777344 396640.6875 190.96397399902344 398042.25 190.9716796875 482459.8125 190.9798583984375 513147.5625 190.98780822753906 521047.875 190.9959259033203 613831.375 191.00335693359375 750825.9375 191.0126495361328 593841.9375 191.019287109375 807023.9375 191.027587890625 552161.3125 191.054931640625 129279592.0 191.08370971679688 651541.6875 191.09146118164062 729298.625 191.0992889404297 859258.8125 191.1074981689453 602985.3125 191.11541748046875 606278.625 191.123291015625 550455.25 191.1315155029297 484264.71875 191.13946533203125 406803.84375 191.1472625732422 428355.25 191.1554412841797 391954.25 191.16329956054688 374590.625 191.17141723632812 300194.59375 191.17950439453125 298218.25 191.18704223632812 327459.96875 191.19586181640625 239116.578125 191.2029266357422 311792.15625 191.2115936279297 214660.90625 191.21922302246094 239802.40625 191.22750854492188 189341.734375 191.23533630371094 217718.0625 191.24339294433594 180447.671875 191.2511749267578 228853.59375 191.2680206298828 140313.484375 191.27481079101562 194507.0 191.28387451171875 135409.828125 191.29087829589844 184145.015625 191.30014038085938 124900.7734375 191.30706787109375 171045.640625 191.31552124023438 160540.875 191.3228302001953 143706.109375 191.33990478515625 87449.1875 191.34718322753906 142455.703125 198.3673858642578 104004.546875 199.03622436523438 113650.859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677158 PEPMASS=383.11673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677158 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677158 SCANS=126 95.47442626953125 2890.455322265625 97.21105194091797 2813.63671875 97.83963012695312 2873.615234375 99.05603790283203 5196.2490234375 104.94583892822266 2991.66552734375 118.7327880859375 3275.264404296875 120.04510498046875 4064.811279296875 121.18560791015625 2935.06396484375 124.83644104003906 2997.0986328125 138.4333038330078 3447.412841796875 138.49319458007812 3242.28662109375 157.76329040527344 3064.93701171875 166.1089324951172 4507.24560546875 166.13522338867188 9579.3017578125 166.18064880371094 4501.36572265625 167.79261779785156 3177.28857421875 173.89710998535156 3637.9736328125 191.04844665527344 5504.400390625 191.5391387939453 4744.85498046875 198.370849609375 3657.994384765625 199.03329467773438 5143.65234375 206.62661743164062 3672.707275390625 206.64700317382812 3868.425048828125 206.7334442138672 4025.5908203125 206.79417419433594 3805.34814453125 206.91075134277344 3510.31201171875 207.1171417236328 4084.281494140625 239.2568817138672 4221.330078125 262.1336364746094 5396.99169921875 324.3612976074219 4112.4755859375 324.91217041015625 3289.90283203125 339.8497314453125 12345.8203125 342.38201904296875 7324.02197265625 352.7808837890625 3886.600341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677159 PEPMASS=405.098419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677159 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677159 SCANS=134 106.20138549804688 2779.76806640625 109.67241668701172 3400.278076171875 111.1742935180664 2889.808349609375 111.7821044921875 3030.359130859375 112.45429992675781 2950.482177734375 113.13679504394531 3287.991455078125 114.56640625 2927.34375 121.15632629394531 2704.372802734375 127.03953552246094 10918.9521484375 127.89154052734375 3094.415283203125 135.0385284423828 3446.097900390625 157.10888671875 2807.87890625 164.94027709960938 3546.22314453125 166.1150665283203 6683.59423828125 166.17933654785156 10988.1513671875 166.24139404296875 5026.630859375 167.7686309814453 3209.135498046875 171.02940368652344 8021.50634765625 173.0443115234375 17515.921875 176.20396423339844 3261.06640625 190.95623779296875 4908.18505859375 190.96339416503906 7425.224609375 190.97271728515625 5255.84033203125 190.9794464111328 8218.1962890625 190.98797607421875 7902.36767578125 190.99549865722656 9920.107421875 191.00440979003906 8385.3662109375 191.0115203857422 11159.830078125 191.01979064941406 12383.6357421875 191.02708435058594 6302.4130859375 191.05474853515625 2104646.75 191.08229064941406 12272.6142578125 191.0919952392578 9741.326171875 191.09938049316406 11144.921875 191.1071014404297 10703.892578125 191.1161651611328 7296.490234375 191.1230926513672 8158.57177734375 198.3671875 4087.85595703125 199.03262329101562 5720.07421875 206.55079650878906 3562.111083984375 206.6312255859375 3461.091064453125 206.69471740722656 3979.861572265625 206.75421142578125 4475.9599609375 207.11770629882812 4775.63818359375 231.67823791503906 3813.109375 239.5603790283203 4030.877685546875 250.66378784179688 3004.754150390625 252.46246337890625 3801.596435546875 254.43284606933594 3891.53515625 262.1360168457031 5688.13134765625 273.0572204589844 54572.79296875 299.0729064941406 28667.25 311.0086975097656 3150.83740234375 339.8277282714844 14180.681640625 341.7772521972656 3351.8486328125 342.37933349609375 6113.24951171875 343.65460205078125 3362.46630859375 362.7705993652344 3503.088623046875 387.0882873535156 178157.875 END IONS BEGIN IONS TITLE=CCMSLIB00006677160 PEPMASS=191.054489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677160 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677160 SCANS=122 50.16750717163086 74040.7265625 51.47789764404297 56193.58984375 51.628849029541016 60698.625 54.23452377319336 67678.4140625 57.0343017578125 80135.4921875 59.01383972167969 791651.375 59.49242401123047 85307.90625 59.5023193359375 70544.265625 59.50564193725586 124679.28125 59.52207565307617 73716.3125 59.530433654785156 86027.2734375 59.53558349609375 101991.609375 59.548858642578125 83948.65625 59.560001373291016 74943.90625 59.562843322753906 78128.2578125 59.567543029785156 67492.7265625 60.99330520629883 128018.875 62.89078140258789 74404.71875 66.94288635253906 60937.328125 67.0188980102539 140207.453125 69.03459930419922 155239.296875 71.01378631591797 1009049.0625 72.28844451904297 65993.015625 73.65702819824219 59949.9765625 73.70848083496094 74878.3125 73.71459197998047 163937.875 73.72718048095703 126779.265625 73.73052215576172 63912.38671875 74.12883758544922 61085.5703125 76.42790985107422 85978.7109375 76.43344116210938 72911.7421875 81.03435516357422 707529.8125 83.01390838623047 124202.1484375 83.05015563964844 699620.3125 85.0115966796875 122808.4921875 85.01849365234375 135610.796875 85.02928924560547 25618464.0 85.0374984741211 113206.9453125 85.0394287109375 114433.1171875 85.05651092529297 106723.8515625 87.0085678100586 4430742.5 87.07389068603516 79123.8515625 93.03437805175781 16093594.0 95.7469711303711 60896.20703125 96.021728515625 124582.5859375 97.02881622314453 140417.109375 99.00823974609375 328368.96875 99.04490661621094 1056693.125 101.02406311035156 133734.171875 101.76105499267578 85488.109375 101.77351379394531 111345.0078125 108.02164459228516 111994.953125 109.02909851074219 7677676.0 111.00865936279297 472756.28125 111.0447998046875 9135245.0 113.02439880371094 325141.75 113.7761459350586 76650.6875 115.03956604003906 438550.5 124.58385467529297 73561.46875 125.02398681640625 237779.84375 127.01536560058594 78810.15625 127.0395278930664 20613836.0 127.05471801757812 121134.265625 127.06167602539062 84273.71875 129.0179443359375 143125.90625 137.02369689941406 689680.0625 142.1033172607422 89827.9765625 142.1140594482422 83530.125 142.8538818359375 122417.5703125 143.03411865234375 489682.1875 144.38356018066406 67598.4609375 151.2508087158203 68192.8515625 153.01866149902344 1206419.625 155.03433227539062 1829955.625 165.82232666015625 87967.015625 165.8461456298828 112711.25 165.86361694335938 136672.25 165.89027404785156 123574.1875 170.17205810546875 89458.6015625 171.02894592285156 5850040.5 173.04457092285156 12628965.0 178.83006286621094 91243.0390625 190.6138458251953 117059.734375 190.62149047851562 99084.75 190.6287078857422 180003.109375 190.65370178222656 120087.484375 190.6607666015625 142805.03125 190.70135498046875 133461.078125 190.7085418701172 160761.421875 190.71731567382812 145516.0 190.72459411621094 212641.84375 190.73252868652344 162028.828125 190.75743103027344 141393.9375 190.7640380859375 261769.0 190.7798614501953 267213.9375 190.78880310058594 179403.84375 190.79629516601562 223094.3125 190.80441284179688 243272.96875 190.81317138671875 179108.921875 190.81979370117188 308003.09375 190.82861328125 220773.328125 190.83692932128906 216245.15625 190.84384155273438 363110.125 190.85247802734375 246630.171875 190.85995483398438 313100.28125 190.86839294433594 283119.125 190.87583923339844 369789.09375 190.88436889648438 299927.53125 190.89212036132812 341562.6875 190.8997344970703 432356.3125 190.908935546875 304003.0 190.91567993164062 485987.65625 190.9239959716797 433982.5625 190.9317626953125 511540.75 190.94021606445312 455628.46875 190.94798278808594 488596.4375 190.95578002929688 627865.9375 190.96368408203125 684153.0625 190.97227478027344 581511.0 190.97950744628906 857342.875 190.98846435546875 703029.125 190.99546813964844 1115186.5 191.00401306152344 891161.125 191.011474609375 1190693.125 191.01971435546875 1117127.375 191.0277099609375 771118.5625 191.05487060546875 191940432.0 191.08340454101562 1121707.625 191.0916748046875 1165513.25 191.0995635986328 974964.4375 191.10708618164062 1118480.375 191.1158447265625 764452.625 191.12319946289062 856458.1875 191.1317596435547 677284.25 191.13912963867188 724924.0625 191.14744567871094 608546.125 191.15542602539062 593965.75 191.16334533691406 525302.5 191.1711883544922 548618.5625 191.17977905273438 420780.9375 191.18699645996094 489495.78125 191.19583129882812 354353.96875 191.20303344726562 444368.5625 191.2115020751953 348116.65625 191.21925354003906 349687.96875 191.22726440429688 349662.96875 191.23545837402344 298620.03125 191.2432098388672 303197.28125 191.25146484375 297667.625 191.2589874267578 302233.78125 191.267822265625 232870.859375 191.27505493164062 266687.46875 191.28311157226562 272037.875 191.29312133789062 168073.953125 191.2986602783203 310766.15625 191.30792236328125 202337.734375 191.31488037109375 249369.28125 191.3319854736328 161202.4375 191.33885192871094 261211.625 191.34799194335938 140180.90625 191.3553466796875 167297.46875 191.3629913330078 221877.28125 191.39622497558594 142453.4375 191.4027099609375 215143.421875 191.42672729492188 220917.375 191.52310180664062 217901.203125 192.0581817626953 1164952.75 END IONS BEGIN IONS TITLE=CCMSLIB00006677161 PEPMASS=383.116516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677161 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677161 SCANS=123 99.74678802490234 58203.3046875 101.73717498779297 77666.4296875 101.86203002929688 65283.27734375 102.29390716552734 48356.50390625 109.02877807617188 67838.9609375 122.95453643798828 63137.078125 127.03947448730469 255321.9375 128.87896728515625 59497.984375 136.35556030273438 59663.13671875 165.77609252929688 105671.578125 165.79949951171875 112618.390625 165.8164520263672 89443.796875 165.84576416015625 53181.25 165.84959411621094 50275.19921875 167.52931213378906 62867.34375 171.02978515625 128094.2890625 173.04428100585938 495818.125 190.29360961914062 111689.796875 190.43759155273438 117856.59375 190.47189331054688 57889.07421875 190.4776611328125 99566.6953125 190.59019470214844 78738.1015625 190.5970916748047 115914.8515625 190.6139373779297 94089.8828125 190.62078857421875 139048.171875 190.6298370361328 92564.1484375 190.63697814941406 127061.8984375 190.6544189453125 98984.3125 190.660400390625 160643.40625 190.6699981689453 96527.3046875 190.67665100097656 159750.328125 190.6925048828125 172915.078125 190.7004852294922 165770.515625 190.71600341796875 190650.765625 190.7252655029297 131194.734375 190.7324676513672 177194.71875 190.74038696289062 186215.953125 190.74952697753906 133557.78125 190.75672912597656 166713.5625 190.76402282714844 227917.03125 190.77308654785156 151566.625 190.7805938720703 188006.046875 190.78810119628906 214559.046875 190.79698181152344 172175.765625 190.80441284179688 246795.75 190.81195068359375 223342.84375 190.82142639160156 190801.84375 190.82766723632812 318532.65625 190.8369903564453 191206.53125 190.8443145751953 235202.59375 190.85182189941406 313706.8125 190.8606414794922 240160.8125 190.86817932128906 258756.59375 190.87599182128906 316290.09375 190.88446044921875 276215.40625 190.89186096191406 384421.375 190.9001007080078 308528.96875 190.90814208984375 355106.59375 190.9156951904297 447835.75 190.9247283935547 319903.09375 190.93185424804688 452499.84375 190.93959045410156 558641.3125 190.9486846923828 404859.4375 190.95556640625 580467.3125 190.96408081054688 572459.625 190.97169494628906 650796.5 190.97976684570312 707392.4375 190.98785400390625 733994.1875 190.99574279785156 824913.25 191.0040740966797 872547.5625 191.0115203857422 1049006.25 191.0198516845703 1027910.75 191.02735900878906 894264.8125 191.05470275878906 178960816.0 191.0836944580078 869473.9375 191.09158325195312 991266.6875 191.09945678710938 923431.125 191.10728454589844 966853.4375 191.11541748046875 800050.5 191.12356567382812 696581.3125 191.13113403320312 723446.3125 191.13958740234375 576043.3125 191.14723205566406 611149.75 191.1556854248047 463477.1875 191.1630096435547 565801.25 191.17166137695312 406724.15625 191.17947387695312 406634.1875 191.18710327148438 424940.40625 191.19532775878906 382084.03125 191.20346069335938 352489.9375 191.2110137939453 369865.78125 191.2202606201172 259927.625 191.226806640625 362207.28125 191.23580932617188 260140.53125 191.24319458007812 275509.03125 191.25108337402344 296558.8125 191.25958251953125 246946.609375 191.26702880859375 259005.5 191.2755889892578 219417.65625 191.2831573486328 237034.265625 191.2914276123047 239025.296875 191.29904174804688 206588.859375 191.3073272705078 199164.125 191.3152618408203 208842.0625 191.32313537597656 193166.3125 191.3316650390625 156590.1875 191.33914184570312 192890.671875 191.3472137451172 171743.46875 191.35601806640625 141465.0625 191.36276245117188 224132.84375 191.37179565429688 134044.359375 191.37925720214844 134894.859375 191.38763427734375 134569.796875 191.39511108398438 158286.0 191.40309143066406 179072.28125 191.41160583496094 110885.4453125 191.41929626464844 128132.234375 191.42764282226562 129611.140625 191.4348602294922 157680.015625 191.44384765625 101974.953125 191.45115661621094 125344.234375 191.45993041992188 114486.9375 191.46688842773438 137312.859375 191.49078369140625 163845.34375 191.5158233642578 89250.5859375 191.5230712890625 118404.5234375 191.5322723388672 84045.578125 191.5390625 108129.6015625 191.54833984375 73794.4296875 191.554931640625 119426.5 191.6293487548828 63802.4375 191.6349334716797 95548.4296875 191.82020568847656 122277.1875 192.0579071044922 4760042.5 197.8055877685547 63637.8984375 198.4400634765625 64477.0859375 210.2429656982422 65112.98046875 212.35049438476562 77368.7109375 212.4212646484375 75966.5 258.8596496582031 53861.2890625 261.7720947265625 63716.16015625 265.4300842285156 52925.83984375 277.0556640625 69008.828125 285.09332275390625 53969.44140625 291.7491149902344 57397.45703125 314.20849609375 53572.96875 339.6214904785156 203265.875 341.9020690917969 128782.53125 352.7945556640625 51516.1796875 352.8594970703125 53273.09765625 354.1832580566406 64007.62890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677162 PEPMASS=405.098297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677162 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677162 SCANS=136 101.73683166503906 4478.06201171875 101.75166320800781 4190.01513671875 102.337646484375 2892.893310546875 113.1042251586914 3346.943359375 114.63016510009766 4244.76171875 127.03947448730469 16353.439453125 138.49041748046875 3986.173828125 142.1411895751953 3052.959228515625 142.1812286376953 4187.7119140625 155.03408813476562 3843.316650390625 165.845703125 4048.725341796875 165.8536834716797 4056.558349609375 165.88038635253906 8672.7109375 165.90895080566406 3532.35302734375 171.0288848876953 10220.658203125 173.0440673828125 24539.21875 190.61314392089844 8076.12841796875 190.6248779296875 4423.7431640625 190.63807678222656 4273.09765625 190.67721557617188 20603.494140625 190.69253540039062 25258.767578125 190.70631408691406 21023.255859375 190.75570678710938 6905.14697265625 190.81137084960938 6773.8515625 190.819091796875 4884.06005859375 190.85903930664062 7077.10009765625 190.90081787109375 5087.91943359375 190.9073486328125 7896.56884765625 190.9176483154297 5125.16943359375 190.9232635498047 8801.9267578125 190.93264770507812 5490.7978515625 190.93971252441406 7876.46533203125 190.9571075439453 6829.73583984375 190.9633026123047 12238.43359375 190.9871063232422 16840.140625 190.99606323242188 12770.828125 191.00401306152344 13246.9912109375 191.01161193847656 17185.93359375 191.01966857910156 18079.318359375 191.0275421142578 13279.6298828125 191.05470275878906 3160171.5 191.08377075195312 16175.6416015625 191.0914306640625 15448.58203125 191.09970092773438 15790.4794921875 191.1070098876953 17008.025390625 191.11553955078125 12884.2978515625 191.12376403808594 10739.8623046875 191.1310577392578 11920.3388671875 191.13941955566406 10042.111328125 191.14744567871094 8590.26953125 191.1553497314453 8352.3974609375 191.16336059570312 7942.908203125 191.17103576660156 8254.4267578125 191.18667602539062 8215.2255859375 191.23464965820312 5970.6044921875 197.80491638183594 4588.87744140625 208.0503387451172 3097.8349609375 212.33709716796875 5047.22216796875 212.49671936035156 3544.120361328125 213.63841247558594 3442.379638671875 246.83963012695312 3700.4697265625 273.0569152832031 77128.1796875 299.0722351074219 46229.70703125 302.1603088378906 3236.658447265625 339.5994567871094 12025.84765625 341.0843811035156 6029.6845703125 341.91375732421875 5446.48486328125 351.0131530761719 4656.0361328125 353.2086486816406 3251.565185546875 387.0882873535156 226178.5625 400.0774841308594 3515.7939453125 413.42645263671875 3390.53466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677163 PEPMASS=191.054657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677163 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677163 SCANS=118 51.66640853881836 60281.9375 54.47569274902344 64731.0625 55.39071273803711 70804.890625 57.09461212158203 72164.6953125 57.95423126220703 53352.96875 59.01392364501953 717872.3125 59.571041107177734 77339.78125 59.5728645324707 62795.73828125 59.583797454833984 110568.3203125 59.587440490722656 63117.53515625 59.59247589111328 76807.359375 59.596923828125 85792.6796875 60.99306106567383 164282.140625 62.619869232177734 65971.1484375 67.01911163330078 203699.5 69.03447723388672 178984.40625 71.01383209228516 985801.5 73.77285766601562 114453.9609375 73.77803039550781 105003.1171875 73.78557586669922 165308.9375 73.79639434814453 145680.234375 76.53070831298828 121609.546875 76.57110595703125 74149.328125 80.79118347167969 67308.1484375 81.0344467163086 774811.25 81.73616790771484 59554.82421875 83.01421356201172 104301.078125 83.04997253417969 690652.625 85.01383209228516 102157.6015625 85.0185775756836 166994.953125 85.02934265136719 23209228.0 85.04218292236328 161835.609375 87.00862121582031 4493869.5 88.59828186035156 68230.734375 93.03443908691406 15013002.0 95.01287841796875 91475.6015625 96.02154541015625 127939.90625 97.029296875 156604.484375 99.00872039794922 387869.375 99.04486083984375 1161751.125 99.34272766113281 73577.046875 100.92271423339844 68205.3984375 101.02455139160156 107682.140625 101.88442993164062 84052.234375 101.9465103149414 80711.8046875 107.41241455078125 76624.4296875 109.0291976928711 7074756.5 109.96473693847656 71859.859375 111.00885009765625 319022.28125 111.04486083984375 8559082.0 113.0244140625 304897.21875 115.0396957397461 432549.34375 117.75567626953125 85726.4140625 120.0396728515625 76289.671875 125.02465057373047 148152.75 127.03960418701172 20593664.0 127.85649871826172 67968.7890625 129.01931762695312 153774.71875 129.05458068847656 137549.484375 137.0241241455078 523090.0 142.29576110839844 68070.8046875 142.85693359375 103070.5234375 143.0345458984375 428601.4375 153.01864624023438 1067593.0 155.03431701660156 1964183.625 157.9751739501953 81858.1875 163.43019104003906 61233.50390625 165.43313598632812 80969.8984375 165.98789978027344 86782.8203125 166.00665283203125 94256.1328125 166.03466796875 155669.265625 166.05067443847656 83276.3984375 167.21096801757812 84344.4140625 171.02903747558594 5725144.0 173.01393127441406 91663.9921875 173.04469299316406 12094702.0 175.10877990722656 66791.1015625 179.19183349609375 63447.5546875 190.66842651367188 200866.46875 190.6768035888672 138178.328125 190.68563842773438 231193.5625 190.69203186035156 254087.546875 190.70941162109375 93928.2578125 190.71591186523438 74859.671875 190.73387145996094 91270.4609375 190.74034118652344 164081.1875 190.75685119628906 137565.25 190.76467895507812 198158.71875 190.7720489501953 190909.5625 190.78073120117188 170497.390625 190.78826904296875 203520.640625 190.80438232421875 207398.671875 190.8120880126953 198925.34375 190.83656311035156 215476.234375 190.8437957763672 261622.109375 190.8602294921875 226801.578125 190.8679656982422 274471.75 190.87640380859375 264500.375 190.8839111328125 273608.125 190.89198303222656 303696.875 190.90017700195312 288410.3125 190.9080352783203 347164.4375 190.91587829589844 349088.53125 190.9239044189453 379353.1875 190.93194580078125 399835.78125 190.93994140625 413050.375 190.9479217529297 463510.8125 190.95582580566406 486770.09375 190.9638214111328 569198.9375 190.9718475341797 540629.125 190.9796905517578 657742.3125 190.98806762695312 634773.3125 190.9955291748047 847008.875 191.0038604736328 879185.0 191.01271057128906 695819.5625 191.0193328857422 1250476.875 191.027587890625 674816.6875 191.0549774169922 161308096.0 191.083251953125 927781.875 191.09300231933594 735067.0 191.09886169433594 1113259.625 191.10769653320312 818495.1875 191.11541748046875 706918.9375 191.12327575683594 739960.0625 191.1318359375 550643.9375 191.1389923095703 669464.75 191.14764404296875 480970.40625 191.15550231933594 444755.8125 191.16314697265625 498035.25 191.17147827148438 420557.625 191.17935180664062 375589.3125 191.18728637695312 382406.34375 191.19546508789062 317203.65625 191.20335388183594 325851.15625 191.21109008789062 344554.1875 191.21983337402344 262316.0625 191.2269744873047 316720.09375 191.24351501464844 230652.890625 191.25131225585938 248267.5 191.2589874267578 277141.375 191.268310546875 171695.25 191.27481079101562 267276.90625 191.29153442382812 192884.09375 191.2989501953125 234709.578125 191.30758666992188 190258.296875 191.31503295898438 182223.421875 191.36407470703125 116032.71875 191.37103271484375 192019.265625 192.05885314941406 368864.1875 198.4309844970703 128745.1484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677164 PEPMASS=383.117004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677164 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677164 SCANS=120 101.86824035644531 57667.7265625 120.03820037841797 60063.66796875 127.03943634033203 343070.65625 142.35604858398438 61427.7890625 165.92686462402344 104318.7265625 165.96253967285156 80648.84375 165.9777069091797 60413.3828125 171.02830505371094 129721.1171875 173.0445556640625 458684.875 189.03982543945312 70227.4609375 190.28855895996094 81452.953125 190.2946014404297 79836.0 190.54112243652344 105335.25 190.56646728515625 70248.359375 190.5731964111328 103771.2890625 190.60606384277344 88967.34375 190.61279296875 126051.8125 190.64578247070312 80584.078125 190.652587890625 147906.921875 190.66944885253906 103996.1796875 190.6766357421875 140424.6875 190.69337463378906 114591.8046875 190.7005157470703 177554.921875 190.73414611816406 109435.3125 190.7401123046875 207822.859375 190.74929809570312 124182.2890625 190.75656127929688 191659.65625 190.76441955566406 157504.859375 190.77235412597656 187275.265625 190.78118896484375 144859.609375 190.78797912597656 235308.84375 190.79696655273438 183519.84375 190.80406188964844 202493.203125 190.81222534179688 207554.21875 190.8214874267578 161924.34375 190.82781982421875 257481.171875 190.8362579345703 230745.953125 190.84471130371094 205524.03125 190.85179138183594 305424.625 190.860595703125 212089.734375 190.86814880371094 254294.96875 190.8760528564453 302117.1875 190.884033203125 277630.28125 190.8922882080078 279971.46875 190.8999786376953 342764.0 190.90782165527344 392968.3125 190.916259765625 323509.125 190.92384338378906 400564.46875 190.93202209472656 427192.84375 190.9397430419922 462990.25 190.9480743408203 435811.5625 190.95582580566406 529161.5625 190.9638214111328 541658.5 190.97171020507812 614373.375 190.9804229736328 555574.5 190.98751831054688 874037.8125 190.99612426757812 684345.8125 191.00343322753906 1011753.5 191.01211547851562 851594.1875 191.01947021484375 1027911.375 191.02757263183594 696669.9375 191.05484008789062 166182688.0 191.0836181640625 891211.75 191.0914764404297 949055.8125 191.09930419921875 1042737.125 191.10775756835938 738825.5 191.1151123046875 851837.75 191.12393188476562 592686.25 191.1311492919922 676171.1875 191.13954162597656 568760.9375 191.1472625732422 539430.3125 191.15542602539062 499279.0 191.1632843017578 479893.21875 191.17124938964844 447868.96875 191.1795196533203 384855.75 191.18746948242188 349663.125 191.195068359375 392806.46875 191.20355224609375 312346.65625 191.21133422851562 315357.90625 191.21925354003906 319663.8125 191.22708129882812 316528.75 191.23605346679688 222757.0625 191.24301147460938 293294.9375 191.25115966796875 273677.75 191.25965881347656 207869.390625 191.2671661376953 256100.203125 191.27520751953125 215881.6875 191.28353881835938 195331.421875 191.2910919189453 220831.453125 191.29937744140625 192758.40625 191.30734252929688 195247.484375 191.31495666503906 217595.9375 191.32383728027344 152429.0 191.33120727539062 169395.90625 191.33917236328125 183060.296875 191.3470916748047 167631.90625 191.35609436035156 125836.5546875 191.36294555664062 176074.15625 191.37953186035156 124890.265625 191.38699340820312 157041.265625 191.39605712890625 114326.8828125 191.40284729003906 172912.0625 191.4129180908203 102435.328125 191.4186248779297 164327.625 191.42791748046875 101087.1875 191.43519592285156 121377.8515625 191.45193481445312 91439.9296875 191.45895385742188 136503.625 191.4679412841797 89897.3125 191.47503662109375 125248.8984375 191.51658630371094 95089.875 191.52291870117188 152731.578125 191.54010009765625 70179.8984375 191.5469512939453 116458.953125 192.05809020996094 5295267.5 204.14573669433594 49431.5078125 212.5634307861328 52571.89453125 212.57785034179688 59526.3984375 212.7467803955078 66026.40625 212.83749389648438 72006.28125 239.24383544921875 90694.359375 261.73565673828125 80668.3984375 273.9024353027344 57466.54296875 339.57684326171875 228094.546875 351.54925537109375 76409.6796875 351.94207763671875 51808.06640625 357.4732971191406 51248.77734375 365.8327941894531 49174.9375 365.8583984375 49767.33984375 380.554931640625 54585.56640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677165 PEPMASS=405.098419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/QuinicAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=QuinicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(C(C(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=6508.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677165 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677165 SCANS=139 115.33230590820312 3229.327392578125 118.98139190673828 3165.301513671875 120.04549407958984 3927.2119140625 124.45345306396484 3425.511474609375 127.03952026367188 20123.544921875 129.00042724609375 3782.198486328125 142.37176513671875 5283.05712890625 153.01828002929688 4354.48486328125 155.0350799560547 4825.162109375 165.85330200195312 5549.0166015625 165.87818908691406 9518.7802734375 165.89968872070312 4861.5380859375 171.0289306640625 9141.4833984375 172.51797485351562 3217.062744140625 173.04400634765625 24827.1953125 188.97962951660156 2996.691650390625 190.90078735351562 4531.28173828125 190.90771484375 6977.3291015625 190.93202209472656 6053.7607421875 190.93983459472656 8081.22119140625 190.94827270507812 8118.0751953125 190.95556640625 10257.501953125 190.9639892578125 9729.8408203125 190.97206115722656 10325.0517578125 190.97943115234375 14397.3310546875 190.98809814453125 12137.6142578125 190.9958038330078 13952.10546875 191.004150390625 15339.421875 191.01123046875 23199.935546875 191.0207977294922 15500.0517578125 191.02703857421875 18316.4765625 191.0547332763672 3347477.0 191.08428955078125 14535.0966796875 191.0911407470703 22850.662109375 191.0997314453125 14656.1650390625 191.10740661621094 15888.546875 191.11546325683594 13460.705078125 191.12319946289062 14697.20703125 191.13145446777344 11046.8828125 191.1395721435547 9955.443359375 191.14720153808594 10560.2080078125 191.15533447265625 8976.4658203125 191.1717529296875 6571.18212890625 191.17909240722656 7855.3603515625 191.2602081298828 4030.01171875 191.26666259765625 5748.3671875 197.79957580566406 3803.05126953125 198.43209838867188 5308.76513671875 208.07554626464844 3014.155029296875 212.6712188720703 5020.04736328125 212.6997833251953 3365.57958984375 212.7369842529297 3759.646728515625 212.79818725585938 3732.10302734375 212.90771484375 4108.36083984375 273.0570983886719 85791.7265625 299.07208251953125 46907.82421875 339.53900146484375 3534.381591796875 339.5881652832031 12453.287109375 341.0818176269531 4099.07470703125 341.87298583984375 6169.91162109375 346.6842346191406 3348.01953125 387.0882263183594 266318.75 395.9624938964844 3400.77099609375 412.8779296875 3420.433349609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677166 PEPMASS=498.28775 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurochenodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taurochenodeoxycholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=387316.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677166 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677166 SCANS=1050 128.2097625732422 97001.4375 148.6969451904297 77325.6640625 165.72470092773438 161554.703125 165.7417449951172 118612.265625 165.81942749023438 93969.53125 179.4790802001953 86449.546875 198.17100524902344 89674.15625 201.1036834716797 91724.7734375 201.86083984375 91107.0546875 228.09129333496094 97865.390625 276.1962890625 114829.5703125 290.2131652832031 146355.3125 299.19732666015625 94429.546875 316.2271728515625 218229.234375 330.2447204589844 488737.90625 340.3857421875 144854.109375 344.05670166015625 140680.0625 353.2496643066406 374348.28125 354.2823181152344 112780.4375 355.26422119140625 1511030.375 357.2802734375 605507.375 364.1916809082031 93529.421875 368.2948303222656 192694.765625 370.2763977050781 455953.4375 372.2907409667969 3240047.75 373.27459716796875 1141591.375 375.28973388671875 159319.375 384.29150390625 1044311.75 386.3062744140625 4710263.0 390.3038635253906 162702.375 391.2865295410156 243415.109375 396.2906188964844 1110796.5 398.30584716796875 1354157.0 404.3182373046875 175784.65625 414.2252197265625 79633.984375 414.3009338378906 6275481.0 414.3735656738281 108028.3359375 414.41143798828125 137904.875 416.316650390625 3775465.25 430.2982177734375 121179.484375 432.2468566894531 98003.40625 432.311767578125 4711297.0 434.3269958496094 1576371.375 452.9027404785156 94853.15625 468.3094177246094 185168.25 468.5228271484375 106176.734375 469.9123840332031 77912.0546875 470.019287109375 186244.515625 470.1759338378906 99202.9765625 472.25457763671875 108109.78125 472.3367614746094 104600.796875 472.5501403808594 198789.46875 474.96649169921875 127132.90625 480.13250732421875 114817.34375 480.1708984375 100057.984375 480.2788391113281 4199182.0 493.1790466308594 107532.7421875 495.03717041015625 192343.875 495.1720886230469 156541.546875 495.2174072265625 186454.640625 495.3192443847656 163213.953125 495.39617919921875 135447.90625 496.7082824707031 127997.015625 496.8990173339844 141241.6875 497.5466613769531 132416.90625 497.600341796875 145012.234375 497.970947265625 238873.140625 498.011474609375 304125.8125 498.07470703125 721526.3125 498.1357727050781 903884.6875 498.17889404296875 946740.75 498.2069091796875 1233004.0 498.2893371582031 52460528.0 498.3768005371094 1032108.0625 498.43603515625 1108322.375 498.4952697753906 540320.625 498.54248046875 522796.53125 498.6016540527344 367119.4375 498.64849853515625 137174.75 498.68194580078125 115753.421875 498.7119140625 194571.40625 498.8138122558594 283056.0625 498.8741760253906 200466.28125 498.9091796875 155944.921875 498.9909973144531 96690.203125 499.3017272949219 347667.625 499.55718994140625 127659.65625 499.6142883300781 192482.265625 500.8118896484375 90892.1953125 501.1784973144531 200050.078125 501.3034362792969 177300.96875 501.4692077636719 140448.984375 501.6262512207031 117251.6171875 501.6889953613281 158837.734375 503.4454650878906 95757.7421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677167 PEPMASS=997.58313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurochenodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taurochenodeoxycholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=387316.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677167 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677167 SCANS=1052 263.424560546875 3920.855224609375 264.0578308105469 3467.400634765625 276.72186279296875 3834.9365234375 294.6876220703125 3610.362060546875 340.370361328125 7127.3759765625 344.0751647949219 5551.533203125 346.48822021484375 3609.183837890625 351.8799743652344 3833.1689453125 359.0467529296875 4296.47705078125 362.85736083984375 3956.384765625 409.4082946777344 3477.154296875 480.26171875 5591.01953125 563.979248046875 3719.02099609375 571.5654907226562 4477.2412109375 608.2348022460938 4856.07421875 663.1099853515625 7656.06982421875 663.2672729492188 13647.970703125 663.3574829101562 9443.80859375 674.3837280273438 11038.2470703125 853.8008422851562 11514.142578125 914.3563842773438 3915.15478515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677168 PEPMASS=1019.56488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurochenodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taurochenodeoxycholate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=387316.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677168 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677168 SCANS=1068 340.3794860839844 6373.17041015625 352.85357666015625 5831.45361328125 357.3841247558594 3363.107421875 357.78399658203125 3432.517822265625 371.70648193359375 3976.92041015625 382.5930480957031 3494.619384765625 438.8686218261719 3428.905029296875 439.5537414550781 3528.864013671875 480.273193359375 9015.474609375 524.1754150390625 3852.13818359375 526.3795166015625 3679.037353515625 541.232666015625 3729.537353515625 594.1314697265625 3867.263671875 656.9570922851562 3588.06787109375 663.2893676757812 7055.92333984375 663.4249267578125 9681.2275390625 663.538818359375 13281.4345703125 674.2218017578125 4146.34130859375 674.3663330078125 12236.2958984375 691.5895385742188 6878.95556640625 812.6905517578125 3736.814208984375 820.9065551757812 3944.974365234375 944.5127563476562 3553.283447265625 965.5941162109375 4541.42919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677169 PEPMASS=498.288513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurochenodeoxycholateSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taurochenodeoxycholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=387316.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677169 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677169 SCANS=1374 147.7910919189453 78531.7890625 151.0830841064453 76308.421875 151.55970764160156 73293.296875 155.21908569335938 83121.328125 165.87939453125 265295.5625 167.71615600585938 90744.9296875 184.27684020996094 85841.71875 283.64508056640625 82210.828125 286.3741149902344 71528.1328125 290.2140808105469 190779.9375 292.2267761230469 104590.3515625 316.2267761230469 273128.875 330.2442932128906 478729.5 330.6570129394531 77152.515625 340.3353576660156 165142.859375 342.2430419921875 211216.640625 344.1051025390625 97925.328125 352.8894348144531 124779.7578125 353.2490539550781 429743.59375 354.2816162109375 146994.984375 355.26446533203125 1744893.0 357.281494140625 554582.25 368.2950744628906 282895.90625 370.2751770019531 558717.6875 372.291259765625 3377730.25 373.27569580078125 1198624.75 375.2894287109375 188145.296875 378.41497802734375 79281.9921875 384.2913513183594 1037623.6875 386.25030517578125 95869.28125 386.306640625 4970751.5 386.4137268066406 74836.8046875 386.44110107421875 80917.953125 390.3052062988281 94921.9765625 391.28424072265625 244978.390625 394.7763366699219 79453.046875 396.29107666015625 1283143.25 398.3068542480469 1312873.125 402.29730224609375 109367.3515625 404.31268310546875 156155.375 414.17535400390625 118719.453125 414.22540283203125 93876.2421875 414.3016052246094 6154970.0 414.41107177734375 176767.359375 416.3173828125 3595322.75 430.2962951660156 150489.796875 432.2481384277344 98257.125 432.3123474121094 4964896.5 432.388916015625 78542.6015625 434.3280029296875 1442748.625 468.3719177246094 102941.5234375 474.9548034667969 77677.8359375 480.1741027832031 81721.9453125 480.20513916015625 102164.0390625 480.2801208496094 4681136.0 498.29010009765625 4198576.5 END IONS BEGIN IONS TITLE=CCMSLIB00006677170 PEPMASS=997.585449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurochenodeoxycholateSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taurochenodeoxycholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-BJLOMENOSA-N PUBMED=387316.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677170 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677170 SCANS=1378 340.3134460449219 4842.4404296875 340.3529357910156 4212.22021484375 341.4855041503906 3674.035400390625 352.889404296875 5703.98486328125 459.2099304199219 3533.0361328125 480.3213195800781 9643.5283203125 503.73046875 4101.62939453125 644.86083984375 4117.07275390625 663.2325439453125 6116.685546875 663.4042358398438 13426.802734375 663.5479736328125 12128.6923828125 663.762451171875 5912.08203125 674.4310302734375 11495.21484375 683.811279296875 3912.54150390625 691.6585693359375 7452.30419921875 851.8251342773438 3514.830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677171 PEPMASS=514.283264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=6675.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677171 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677171 SCANS=934 142.18243408203125 77093.7578125 166.08694458007812 142347.328125 233.15496826171875 131371.0 259.1670837402344 123057.84375 267.7004089355469 71198.046875 297.18341064453125 128736.03125 319.2061462402344 81607.4375 323.23565673828125 247049.15625 333.2210998535156 485121.84375 335.23748779296875 397067.0 340.503662109375 141017.328125 351.2325439453125 843929.75 352.4111328125 94572.0546875 352.8913269042969 118539.953125 353.1710510253906 96017.8984375 353.2480773925781 4707225.5 353.3370056152344 116517.921875 367.13739013671875 73494.3125 368.2606506347656 258020.046875 369.242431640625 976351.5625 370.2752685546875 661467.0 371.2587585449219 1698818.625 388.2845764160156 267422.0 389.27056884765625 265089.375 392.0747375488281 76754.0390625 392.2595520019531 129512.125 394.27484130859375 398267.375 396.2857971191406 220931.796875 400.2835998535156 260568.515625 402.3021545410156 345453.90625 410.26910400390625 229544.21875 412.2860412597656 1327829.25 412.3505859375 91029.625 414.3008728027344 635460.75 430.2960205078125 697583.25 432.3116760253906 686139.75 450.3228454589844 275609.53125 467.5936584472656 86013.1171875 467.6427001953125 71866.8359375 469.46099853515625 80194.5546875 469.8605651855469 86926.2734375 470.1190185546875 92843.2109375 473.0935363769531 88229.5390625 473.43206787109375 72895.7578125 473.5262451171875 101130.90625 474.93804931640625 100880.0703125 477.1739501953125 119808.6640625 477.2787170410156 120472.1953125 477.4364929199219 71772.171875 478.263916015625 110470.4140625 478.51116943359375 93215.5234375 478.69219970703125 87457.046875 478.8394470214844 75596.6796875 478.9082336425781 82141.65625 479.9578552246094 83174.2109375 480.325927734375 240615.9375 482.2649230957031 103989.7578125 484.210205078125 84731.8671875 484.3779602050781 102521.828125 484.6900939941406 88283.4140625 487.3033142089844 108781.0390625 487.3822937011719 72785.90625 487.4533386230469 122645.2265625 492.55810546875 67487.2734375 494.2135314941406 90607.7734375 496.273193359375 3932198.0 507.9986877441406 98538.328125 509.5256042480469 104959.96875 510.2416687011719 153770.65625 510.6522216796875 104299.90625 510.7626037597656 164081.75 510.86651611328125 204987.1875 511.06866455078125 388104.375 511.1871643066406 331734.78125 511.23858642578125 306304.28125 511.4540710449219 116094.15625 511.703125 126754.03125 512.1343994140625 72463.4609375 512.17724609375 80902.7734375 512.2672119140625 760536.25 512.3372192382812 96571.8828125 513.2482299804688 190476.46875 513.3549194335938 186777.84375 513.5303955078125 226572.765625 513.58984375 133621.578125 513.6375122070312 193029.859375 513.6673583984375 193416.671875 513.7127075195312 77039.421875 513.7392578125 166438.828125 513.7837524414062 95894.8203125 513.813720703125 144882.90625 513.8456420898438 218638.296875 513.9201049804688 203382.171875 513.9562377929688 224005.953125 513.9888916015625 423686.4375 514.0565795898438 820310.875 514.1263427734375 981837.25 514.1718139648438 1177819.625 514.1964721679688 1610477.5 514.283935546875 62199484.0 514.3777465820312 1050323.875 514.4400024414062 1399603.125 514.4976806640625 829935.4375 514.5469360351562 726620.5625 514.6187133789062 222274.375 514.6566772460938 241601.390625 514.69287109375 159509.796875 514.7276611328125 187569.203125 514.7999877929688 159942.03125 514.8324584960938 163313.578125 515.287841796875 2938286.0 515.5467529296875 98592.9609375 515.5702514648438 112955.4375 515.7816772460938 180364.015625 516.6047973632812 178851.796875 516.671630859375 170124.78125 516.7423095703125 115745.5859375 517.1265869140625 80200.8359375 517.1669921875 88954.2578125 517.2437133789062 111293.75 517.3130493164062 125723.578125 517.4442138671875 255547.0625 517.659423828125 291825.0 517.770263671875 113443.5546875 517.8297119140625 98707.484375 517.8878784179688 129816.4140625 517.9556274414062 125508.6875 518.2449951171875 110722.1328125 518.3025512695312 97464.3203125 518.4417114257812 125639.5390625 520.6488647460938 89031.171875 521.32861328125 78397.5859375 524.10546875 77722.078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677172 PEPMASS=1029.573364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=6675.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677172 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677172 SCANS=938 309.3744201660156 4021.03466796875 340.52239990234375 8454.859375 344.3360290527344 5398.6689453125 352.8625183105469 7673.962890625 366.3954162597656 4057.217529296875 393.8648986816406 4252.62255859375 468.690185546875 5334.521484375 480.2842102050781 9697.5908203125 524.6861572265625 3573.1962890625 664.2797241210938 6477.72216796875 664.4210205078125 19338.876953125 664.6905517578125 3744.10693359375 665.384765625 4313.134765625 674.90087890625 11623.4443359375 691.6091918945312 9769.02734375 720.22119140625 3880.800537109375 739.6959228515625 4485.84423828125 975.2318115234375 3605.00732421875 1004.6904907226562 4248.0517578125 1027.7913818359375 3550.73583984375 1034.18408203125 4457.2255859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677173 PEPMASS=1051.554688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurocholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurocholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=6675.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677173 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677173 SCANS=947 340.5488586425781 8000.65380859375 344.35528564453125 5446.06298828125 352.881103515625 6561.650390625 397.38348388671875 4020.135498046875 401.0230407714844 3547.853271484375 468.6958312988281 6303.00830078125 480.3066101074219 10850.162109375 663.5809326171875 6967.55322265625 663.8229370117188 13183.6005859375 663.9811401367188 13478.8330078125 664.0786743164062 6901.78271484375 674.9249877929688 11423.3779296875 691.6459350585938 8317.0673828125 696.03857421875 4685.70556640625 741.263671875 4734.451171875 876.4619750976562 4880.77880859375 962.5413818359375 3340.7919921875 1054.56884765625 14848.7451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677174 PEPMASS=514.283813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurocholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=6675.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677174 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677174 SCANS=1206 139.9515838623047 75202.109375 165.8418731689453 152417.15625 165.87100219726562 180081.921875 165.88462829589844 100763.2109375 165.89317321777344 130192.125 165.90908813476562 75078.4296875 190.87338256835938 116278.078125 202.72576904296875 84674.8671875 208.2956085205078 83752.3671875 210.44183349609375 87447.8984375 225.44309997558594 99566.4921875 237.2477264404297 77402.859375 274.1858825683594 81081.484375 323.23919677734375 220312.75 325.2539978027344 87540.8984375 333.2233581542969 294193.78125 335.23876953125 460020.0 340.38916015625 130909.71875 351.2323913574219 771386.625 352.846435546875 119486.625 353.2028503417969 137725.4375 353.2484130859375 3858350.75 353.3000793457031 99290.4140625 368.2599792480469 269851.1875 369.24462890625 851956.5 370.2734069824219 530158.5 371.25921630859375 1343082.375 371.5279235839844 83141.140625 377.49713134765625 78539.8125 382.27557373046875 191359.8125 388.28472900390625 314873.25 389.26971435546875 146252.515625 394.27484130859375 283460.1875 396.292236328125 231953.984375 400.28594970703125 249642.265625 402.3005676269531 262422.5625 406.2970886230469 87756.1484375 410.2685852050781 143182.484375 412.2864685058594 1328623.25 414.3005065917969 534627.4375 419.8968811035156 87439.625 428.28564453125 98675.8984375 429.4962463378906 83701.0078125 430.29486083984375 673811.5 432.3135986328125 652898.125 450.32366943359375 227195.703125 468.6612548828125 150160.375 474.9525451660156 101275.328125 480.262451171875 197785.84375 496.273681640625 3450928.0 512.2679443359375 521122.28125 513.2825317382812 103208.2734375 514.2845458984375 2543403.5 END IONS BEGIN IONS TITLE=CCMSLIB00006677175 PEPMASS=482.293182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677175 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677175 SCANS=1242 147.1220703125 41992.88671875 150.2533416748047 47511.2421875 151.4654083251953 45968.99609375 153.7943572998047 46953.6171875 165.8819122314453 109264.6640625 165.9167022705078 71574.4453125 175.36537170410156 44185.55859375 198.2675323486328 42107.5625 208.22903442382812 55864.9375 229.79946899414062 47937.99609375 246.31436157226562 48154.70703125 263.54058837890625 56020.78515625 292.2796630859375 51334.89453125 340.4902648925781 102318.8046875 352.8645935058594 76138.6953125 356.2968444824219 80186.109375 357.27996826171875 739856.0 359.2947082519531 307370.1875 372.2894287109375 63122.48046875 374.3057861328125 1488371.875 375.2908935546875 262386.1875 386.3069763183594 319268.28125 388.32171630859375 2225640.5 388.38958740234375 63554.0234375 388.42181396484375 61621.21484375 398.3059387207031 1022439.5625 400.32171630859375 853925.0625 413.3381042480469 49472.23046875 416.20166015625 98728.7421875 416.23333740234375 90748.6484375 416.2543029785156 136256.640625 416.3166198730469 4856103.5 416.3922119140625 109539.96875 416.4272155761719 117502.8515625 416.4688415527344 66441.890625 418.25543212890625 48469.78515625 418.27044677734375 49946.8515625 418.33197021484375 1540016.625 457.8231201171875 74976.9453125 464.2844543457031 339613.5625 468.517822265625 83284.7890625 480.2903747558594 120520.8125 481.3536376953125 66779.21875 482.025146484375 98162.4140625 482.08819580078125 189997.375 482.15264892578125 292240.46875 482.1842346191406 272606.375 482.2153015136719 363502.125 482.294189453125 13259671.0 482.37841796875 334529.65625 482.4354248046875 370863.3125 482.4924011230469 228251.296875 482.53070068359375 164933.03125 END IONS BEGIN IONS TITLE=CCMSLIB00006677176 PEPMASS=965.593445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677176 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677176 SCANS=1244 270.3037109375 4011.876953125 291.14276123046875 3151.947265625 340.47705078125 5674.89453125 344.220703125 4874.6484375 344.6600036621094 4123.52490234375 347.8390808105469 4283.84619140625 352.2938232421875 3418.697021484375 359.8045959472656 3042.3984375 387.7390441894531 3928.641357421875 468.525390625 7341.41455078125 480.23516845703125 5113.04736328125 500.4010009765625 3438.56396484375 550.6373901367188 3416.347412109375 568.8978881835938 4120.50146484375 575.9684448242188 4005.51416015625 638.3048706054688 3571.860107421875 663.5682983398438 13654.302734375 663.7379150390625 11021.5517578125 674.6802978515625 12756.185546875 676.1560668945312 4117.9931640625 689.230224609375 4013.384521484375 784.19189453125 4167.6494140625 853.7341918945312 9217.16015625 892.6348266601562 3772.414306640625 941.6187133789062 3931.3076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677177 PEPMASS=987.574463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677177 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677177 SCANS=1250 275.59649658203125 4055.685791015625 340.4859313964844 7830.8876953125 344.211181640625 6119.6328125 352.85467529296875 6060.9619140625 372.5046081542969 3632.527587890625 468.5112609863281 5707.65576171875 474.97216796875 5569.6123046875 480.2811279296875 10664.0576171875 482.29278564453125 21473.60546875 527.0009765625 3668.14599609375 646.7191162109375 3648.240234375 663.3765869140625 20473.259765625 663.648193359375 4369.376953125 674.6591186523438 11258.703125 691.6031494140625 8618.39453125 802.7786254882812 5195.99365234375 910.2557373046875 3775.911865234375 939.2681884765625 4098.369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677178 PEPMASS=482.293671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677178 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677178 SCANS=1598 120.69075012207031 17675.724609375 120.7095718383789 37065.65234375 143.99072265625 19065.052734375 149.71620178222656 13965.224609375 158.90078735351562 14806.240234375 165.78909301757812 18600.109375 165.81918334960938 33384.09765625 165.82803344726562 32365.501953125 165.86102294921875 18704.947265625 193.624267578125 14934.5947265625 200.1359405517578 16879.859375 208.57876586914062 16826.15625 298.9561462402344 15712.427734375 329.2844543457031 18363.09765625 335.72479248046875 20740.75 339.8100280761719 17522.484375 340.33392333984375 28574.939453125 341.70391845703125 16248.2568359375 350.9383239746094 14290.2265625 352.8473205566406 24277.353515625 354.2799377441406 69449.0625 355.26531982421875 50045.109375 356.2962646484375 54044.09765625 357.2802429199219 589608.625 359.2956237792969 216647.140625 368.29351806640625 52201.16015625 370.31378173828125 44520.34765625 370.4344787597656 16368.1640625 372.2908935546875 86781.6796875 374.30670166015625 1038492.5 374.3660583496094 18928.892578125 375.2904357910156 223993.203125 386.3065185546875 309674.375 388.2445373535156 36428.65625 388.2685241699219 41082.015625 388.32244873046875 1567522.0 388.3902893066406 21656.2109375 388.42657470703125 23684.77734375 389.3312683105469 37001.0234375 398.2232360839844 17967.962890625 398.3067321777344 788885.8125 400.32257080078125 521844.03125 410.2355651855469 20277.302734375 414.2987365722656 24661.484375 416.0222473144531 24127.658203125 416.1822204589844 36391.015625 416.2320861816406 58934.25 416.2562561035156 81120.5390625 416.3175048828125 3249701.0 416.3944091796875 52061.390625 416.4298400878906 58465.390625 417.32098388671875 82345.0078125 417.6285400390625 16573.685546875 418.332763671875 829579.8125 419.33453369140625 26075.349609375 426.5075378417969 16301.6826171875 427.7929992675781 16432.513671875 438.2476501464844 20018.38671875 438.3071594238281 14399.884765625 438.68621826171875 23049.099609375 439.0812683105469 20085.12109375 439.2275085449219 19371.0234375 439.5009460449219 18137.216796875 439.9659118652344 15682.0517578125 441.3794860839844 19538.3828125 443.5247802734375 21996.259765625 443.64642333984375 18663.37109375 443.745361328125 17851.970703125 444.10955810546875 24277.173828125 444.1542053222656 22730.173828125 444.2220458984375 15185.404296875 444.28375244140625 15324.287109375 445.8383483886719 16357.970703125 446.2347717285156 15794.3984375 447.15966796875 19648.599609375 447.2225341796875 22785.23046875 447.4732360839844 20712.755859375 448.7770690917969 17173.291015625 448.8343505859375 16170.34375 449.0923156738281 18067.46875 449.69921875 25118.80078125 450.53045654296875 14847.4013671875 450.6844482421875 16718.48046875 451.1045837402344 18535.150390625 452.2492980957031 17162.720703125 452.37744140625 16519.94921875 452.92669677734375 16561.513671875 453.51947021484375 16338.2080078125 455.3414611816406 16141.435546875 456.0474853515625 19168.107421875 456.1766662597656 18404.77734375 456.2650451660156 26802.75390625 456.6932067871094 22554.28125 457.06182861328125 15573.7265625 457.4592590332031 17878.953125 458.0711669921875 19819.837890625 458.4831848144531 16346.8095703125 458.7212829589844 16980.130859375 461.5699462890625 18813.650390625 462.04656982421875 15665.5 464.2840881347656 279286.53125 468.5655212402344 23190.0078125 473.1171569824219 13905.6328125 473.1618957519531 16097.046875 473.4216613769531 16666.984375 476.837158203125 16972.748046875 477.4098205566406 18511.984375 478.1715393066406 21509.30859375 480.08721923828125 16147.453125 481.0669250488281 21770.900390625 481.1459045410156 19053.177734375 481.36175537109375 25268.17578125 481.4140930175781 34540.43359375 481.8470153808594 21782.150390625 481.9289855957031 19157.642578125 481.9669189453125 39251.99609375 482.0267333984375 49359.09375 482.0830383300781 58466.890625 482.13836669921875 36115.02734375 482.1895446777344 73274.0078125 482.2168273925781 121504.65625 482.2952880859375 5377251.0 482.3807678222656 93479.8515625 482.4398193359375 98228.3515625 482.5027770996094 64860.26953125 482.5378112792969 44879.26953125 482.566650390625 24001.0078125 482.6031799316406 38266.92578125 482.6297607421875 23420.123046875 482.70037841796875 22262.630859375 482.727294921875 24574.38671875 482.7645568847656 52102.95703125 482.8616943359375 67810.3359375 482.9270935058594 96232.0234375 482.9892272949219 66597.6484375 483.0147705078125 42944.79296875 483.088623046875 105133.3359375 483.1487731933594 123629.9375 483.29779052734375 10895822.0 483.3893127441406 231493.09375 483.4371337890625 194254.890625 483.5030212402344 103077.53125 483.54156494140625 90261.125 483.6015319824219 94192.109375 483.660888671875 60698.80859375 483.70220947265625 42212.62109375 483.7664489746094 50167.984375 483.8262023925781 51900.796875 483.92230224609375 16630.3828125 483.9511413574219 17127.806640625 484.4428405761719 42212.1171875 484.5035400390625 61167.6640625 484.560302734375 34023.328125 487.0949401855469 23054.314453125 487.1512451171875 17428.3125 487.46380615234375 20431.49609375 487.5072326660156 18665.091796875 488.0649719238281 21922.59375 488.4400634765625 31053.6875 END IONS BEGIN IONS TITLE=CCMSLIB00006677179 PEPMASS=965.594482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677179 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677179 SCANS=1607 270.1958312988281 3620.56591796875 330.0484313964844 3858.500732421875 340.3199157714844 8872.0224609375 468.5229797363281 6160.91259765625 551.386474609375 3539.80615234375 571.612060546875 8945.9599609375 622.323974609375 4014.03759765625 648.2213134765625 4082.73486328125 663.223876953125 6846.3837890625 663.4129638671875 13121.185546875 663.5177001953125 11920.7705078125 674.6810913085938 11015.40234375 843.2728881835938 4405.6103515625 853.886474609375 15856.78515625 956.8807373046875 3736.80322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677180 PEPMASS=987.575989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TaurolithocholicAcidSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TaurolithocholicAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=439763.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677180 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677180 SCANS=1606 340.3258056640625 7787.6298828125 460.6978454589844 4140.5791015625 482.1890563964844 5366.17724609375 482.21514892578125 7354.0634765625 482.29437255859375 340393.53125 482.384033203125 9139.2265625 482.4380798339844 8574.0078125 488.6702575683594 4321.77685546875 523.0401000976562 4565.97021484375 571.5950317382812 6806.44287109375 641.8549194335938 3544.1650390625 663.2853393554688 7103.00244140625 663.4204711914062 20599.263671875 663.6105346679688 4700.72216796875 674.7032470703125 9322.7158203125 822.540283203125 3674.060302734375 853.8668212890625 15793.7685546875 901.9852905273438 4109.2373046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677181 PEPMASS=498.288361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TauroursodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Tauroursodeoxycholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=9848818.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677181 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677181 SCANS=934 151.38946533203125 12750.9638671875 153.9803466796875 12453.513671875 165.76889038085938 19761.4375 165.78826904296875 20816.76171875 165.81321716308594 20088.234375 165.82435607910156 23315.3515625 165.8340301513672 16922.17578125 199.1932830810547 16263.2666015625 210.3060760498047 14141.8056640625 235.9215850830078 10814.9521484375 259.5126647949219 11384.388671875 340.3405456542969 25502.8359375 356.2674560546875 96975.328125 358.2848205566406 30353.931640625 371.27911376953125 15625.8828125 372.2721252441406 56299.24609375 373.2451171875 11607.4560546875 373.2944030761719 272187.625 374.27777099609375 145664.625 376.2937316894531 67446.984375 385.2940673828125 46281.26953125 386.30426025390625 28458.603515625 387.3095397949219 527424.375 389.291259765625 21436.05078125 390.3059997558594 12272.9873046875 391.30535888671875 44386.95703125 392.289794921875 52749.23046875 397.29241943359375 90071.265625 399.30999755859375 108759.296875 402.3253479003906 11448.6015625 403.30487060546875 50836.23046875 405.32073974609375 81075.7890625 407.9547424316406 11952.078125 413.2892150878906 19216.884765625 415.3050231933594 426579.8125 415.3841552734375 13952.6455078125 415.40911865234375 13055.591796875 417.3205871582031 223289.828125 431.3002624511719 40464.00390625 432.3128356933594 28595.673828125 433.2248840332031 20584.71875 433.2483825683594 28497.177734375 433.3153381347656 1122243.875 433.3938903808594 16970.419921875 433.4353332519531 25617.7265625 435.25701904296875 14272.05078125 435.3309326171875 351469.96875 458.36590576171875 12667.3837890625 464.1654968261719 11807.3896484375 464.3335876464844 11325.71875 464.435791015625 12545.365234375 465.9436340332031 14054.9814453125 466.5928039550781 13821.7294921875 467.45111083984375 17244.767578125 467.5108642578125 12043.064453125 467.58697509765625 15811.1201171875 467.8745422363281 12513.01953125 467.921630859375 14503.1259765625 468.05615234375 16897.19921875 468.1463317871094 14901.1953125 468.29705810546875 19477.9453125 468.5392761230469 12234.869140625 469.53521728515625 11737.333984375 469.6866149902344 13739.228515625 469.8580322265625 12101.109375 470.92022705078125 20096.1015625 471.0024108886719 16267.5673828125 472.19427490234375 13464.48046875 473.5894775390625 12750.4052734375 480.2462463378906 17495.388671875 481.2821044921875 445833.15625 493.9184265136719 14258.2939453125 494.1118469238281 14544.2626953125 494.8877258300781 13133.7412109375 496.0749206542969 22784.61328125 496.32354736328125 13316.0537109375 496.3824768066406 17219.81640625 496.6555480957031 17963.224609375 496.9122009277344 13462.3759765625 497.6789855957031 10896.7216796875 497.7178039550781 12421.650390625 497.9188232421875 16094.2294921875 498.80194091796875 30372.439453125 498.9026184082031 55532.46484375 498.9696960449219 42114.015625 498.99951171875 34838.42578125 499.0738830566406 56329.37890625 499.13671875 110011.546875 499.1755065917969 140530.8125 499.292236328125 7508322.0 499.3893127441406 166140.09375 499.43927001953125 171505.71875 499.5057678222656 88119.171875 499.5472106933594 47699.81640625 499.6108703613281 74814.0546875 499.6746826171875 51243.953125 500.2909851074219 339442.03125 501.9810791015625 17862.583984375 502.0551452636719 18311.890625 502.4618225097656 17193.642578125 502.5289001464844 20979.2265625 502.58978271484375 18629.673828125 504.7074279785156 19159.404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677182 PEPMASS=997.58313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TauroursodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Tauroursodeoxycholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=9848818.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677182 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677182 SCANS=938 270.514892578125 3435.83447265625 340.334228515625 7267.28857421875 344.0548400878906 5299.5166015625 352.86260986328125 5561.619140625 418.34332275390625 3711.805419921875 454.3288269042969 3878.078125 468.29754638671875 4169.21435546875 480.2849426269531 10838.482421875 503.4792785644531 3793.605712890625 580.6199340820312 3601.150390625 615.4104614257812 3843.873779296875 663.0930786132812 10308.4169921875 663.3494262695312 12789.162109375 673.6651611328125 4194.66650390625 674.3392944335938 12244.486328125 691.603759765625 7859.47265625 695.8760986328125 4454.392578125 701.2335205078125 4023.659423828125 720.223876953125 4441.00732421875 850.2112426757812 3896.35400390625 953.8001708984375 3667.5556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677183 PEPMASS=1019.565918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TauroursodeoxycholateSodium_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Tauroursodeoxycholate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=9848818.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677183 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677183 SCANS=943 340.3446350097656 5085.3408203125 354.1202087402344 3333.36474609375 359.7159118652344 3957.52099609375 458.1601867675781 3979.02685546875 468.2797546386719 6726.16552734375 474.9418029785156 4570.72412109375 498.29034423828125 12636.4130859375 571.6016845703125 9134.90234375 662.7613525390625 10001.2880859375 663.0477294921875 14017.6494140625 663.2601928710938 4248.048828125 674.32568359375 12527.9482421875 709.338134765625 4516.8193359375 746.9244384765625 4152.109375 850.3988647460938 4137.14501953125 853.86474609375 15849.2783203125 1028.8328857421875 4040.23193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677184 PEPMASS=498.288269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TauroursodeoxycholateSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Tauroursodeoxycholate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=9848818.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677184 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677184 SCANS=1198 147.9675750732422 73144.8671875 148.10174560546875 67610.015625 148.8450469970703 70047.765625 165.8323211669922 124022.6640625 165.8750457763672 149768.21875 165.88629150390625 144271.140625 193.33506774902344 77610.8671875 193.57252502441406 58097.6328125 219.0821533203125 71577.875 263.4444274902344 76177.953125 285.3080749511719 63148.8125 320.3934631347656 75471.0859375 331.4214172363281 74966.828125 340.3572082519531 103977.65625 344.1039733886719 92695.4296875 352.2657165527344 111267.2109375 353.25103759765625 99092.0625 354.2799072265625 201416.453125 355.26495361328125 749486.0 357.2811584472656 380800.34375 366.2826843261719 92050.96875 368.29949951171875 168846.65625 370.2745666503906 334783.46875 371.2585144042969 387646.96875 372.2913513183594 2668188.5 373.2748718261719 1503295.125 375.2904968261719 441416.4375 384.2917785644531 573915.4375 386.306640625 4967054.5 386.36895751953125 114768.609375 386.4059753417969 108851.4609375 388.2876892089844 254924.46875 390.30078125 326861.9375 391.2851867675781 503786.34375 393.95684814453125 67175.1484375 396.290771484375 860155.0 398.3065490722656 841116.8125 402.3023986816406 457115.96875 404.3179626464844 607491.125 412.2860412597656 138148.984375 414.24432373046875 101570.1953125 414.301513671875 3602726.75 414.3789978027344 94552.5546875 414.40631103515625 112457.4765625 416.3172607421875 1825536.25 416.477294921875 79782.0625 430.2959289550781 425454.3125 432.0880126953125 101729.8515625 432.13385009765625 98799.8203125 432.190673828125 129622.625 432.2171325683594 106634.3359375 432.2456970214844 136434.765625 432.3122863769531 8523980.0 432.3876037597656 182077.265625 432.43011474609375 222537.484375 433.31585693359375 184801.015625 434.3277282714844 2467206.0 444.1366271972656 64624.88671875 468.3504638671875 99159.0234375 480.27947998046875 3346226.75 480.4153137207031 78205.359375 481.2779235839844 99669.5859375 498.2898864746094 4577475.0 498.3807373046875 105819.953125 498.4253845214844 62125.484375 499.29437255859375 564167.8125 END IONS BEGIN IONS TITLE=CCMSLIB00006677185 PEPMASS=997.583984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TauroursodeoxycholateSodium_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Tauroursodeoxycholate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=9848818.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677185 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677185 SCANS=1200 286.4474182128906 3512.87158203125 340.35272216796875 6661.65576171875 344.0932312011719 5568.50439453125 428.7076110839844 3912.7333984375 468.3486328125 6233.4267578125 524.1309814453125 4346.72607421875 571.5458984375 4482.404296875 625.2017211914062 3680.5927734375 658.9215087890625 4434.8623046875 660.819580078125 3879.675537109375 663.7998046875 16969.763671875 663.9248657226562 8083.71826171875 674.4310913085938 10964.21875 732.051025390625 3600.265625 762.9031982421875 4151.0498046875 853.7880249023438 8000.35205078125 959.6853637695312 3528.965087890625 992.307373046875 4568.3642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677186 PEPMASS=303.051208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Taxifolin_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taxifolin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=439533.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677186 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677186 SCANS=553 70.47631072998047 2679.025390625 89.50965118408203 2929.1171875 90.67229461669922 3718.71826171875 91.16675567626953 3651.97802734375 96.29969024658203 2558.705078125 98.97664642333984 3235.861328125 103.7933120727539 3109.385498046875 125.02518463134766 12905.255859375 137.79336547851562 2839.75341796875 139.89068603515625 3406.89013671875 173.11334228515625 4912.89599609375 177.0196533203125 14166.693359375 179.7867889404297 2991.443359375 180.23065185546875 3201.849609375 193.0348663330078 4820.42333984375 199.39990234375 2914.83935546875 207.7071533203125 3597.925048828125 211.66184997558594 3125.175537109375 215.91952514648438 3077.513671875 262.8836669921875 4972.67578125 280.1705017089844 3170.076904296875 283.8463439941406 6784.03271484375 285.0403747558594 114291.6015625 301.22955322265625 3061.412841796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677187 PEPMASS=607.109497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Taxifolin_plasma_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taxifolin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=439533.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677187 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677187 SCANS=560 158.81666564941406 2813.933837890625 171.090087890625 3030.617919921875 179.62307739257812 3043.208740234375 193.2557830810547 4955.08642578125 208.63949584960938 4406.3505859375 242.5492706298828 3518.576416015625 251.80653381347656 2966.760986328125 262.87982177734375 4962.013671875 283.84423828125 4932.943359375 285.0384216308594 5603.79833984375 296.30914306640625 3799.1923828125 306.86474609375 3706.005126953125 331.5915222167969 4168.49951171875 341.180908203125 10118.7294921875 343.357177734375 5068.5048828125 353.2517395019531 8600.8154296875 448.0824279785156 3617.2998046875 453.4683532714844 3734.413818359375 457.7440185546875 3315.978759765625 467.3427734375 11230.4873046875 480.8137512207031 12271.69921875 520.6851196289062 3230.90185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677188 PEPMASS=303.050781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Taxifolin_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taxifolin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=439533.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677188 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677188 SCANS=659 70.76996612548828 3208.69970703125 71.72913360595703 2694.75927734375 72.19902038574219 3136.72705078125 72.932861328125 2768.737060546875 73.86626434326172 4331.8134765625 77.27217864990234 3411.30078125 80.95380401611328 2741.676025390625 85.26603698730469 3107.909912109375 92.83789825439453 3214.25390625 92.9000015258789 2679.552734375 93.79460144042969 3436.250732421875 94.35858154296875 3228.2666015625 95.64700317382812 3305.72705078125 98.74555206298828 3660.004150390625 101.39563751220703 3093.374755859375 101.92353820800781 3504.742919921875 123.51162719726562 2982.625244140625 130.35121154785156 3419.617431640625 130.51104736328125 2811.658447265625 134.6165313720703 3855.57421875 158.36181640625 2789.5888671875 172.4839324951172 3178.8359375 173.10516357421875 4800.39501953125 177.01820373535156 6030.6181640625 183.04481506347656 3573.33544921875 185.97125244140625 3260.63427734375 186.27865600585938 3295.253662109375 200.11634826660156 3971.472412109375 204.36813354492188 3012.305419921875 206.25595092773438 3003.673583984375 207.66746520996094 3804.444580078125 208.84593200683594 3838.71240234375 214.98106384277344 3711.606689453125 219.02975463867188 4139.62255859375 239.89468383789062 3023.701416015625 262.82891845703125 6510.10546875 281.4201354980469 3169.264892578125 283.8438720703125 5561.453125 285.0399475097656 52883.7734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677189 PEPMASS=607.108948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Taxifolin_urine_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Taxifolin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=439533.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677189 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677189 SCANS=662 168.203857421875 3507.263427734375 182.00164794921875 2830.38671875 190.94161987304688 3096.33203125 192.20033264160156 2964.217041015625 193.71888732910156 4168.46484375 200.11688232421875 4614.73681640625 211.66551208496094 3479.584228515625 216.0924072265625 3202.647216796875 228.05555725097656 3235.421875 262.8207092285156 5083.9501953125 279.5893859863281 2925.356689453125 280.01318359375 3595.30615234375 283.845703125 4329.09375 320.1277160644531 3170.980224609375 333.4927062988281 3191.49951171875 341.018798828125 6951.35546875 341.05810546875 5234.7119140625 343.2735290527344 6922.8388671875 353.2599182128906 7579.0966796875 467.24310302734375 8328.7333984375 474.73565673828125 4939.35107421875 480.8269348144531 11913.1708984375 508.96551513671875 3213.096435546875 538.9148559570312 3215.76611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677190 PEPMASS=367.357147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/tetracosanoicAcid_Lignoceric_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tetracosanoicAcid_Lignoceric [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N PUBMED=11197.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677190 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677190 SCANS=2412 93.92388916015625 3215.381591796875 94.14031982421875 3429.8232421875 97.1234130859375 3005.932861328125 101.77143096923828 3809.08349609375 103.49790954589844 3037.552001953125 136.58726501464844 3046.455810546875 140.01406860351562 3155.5302734375 148.57237243652344 3833.87158203125 153.10113525390625 3248.455322265625 157.0405731201172 3379.18115234375 157.55001831054688 3556.7763671875 160.1859893798828 3405.55419921875 166.05259704589844 5494.44775390625 166.0822296142578 6631.955078125 166.10276794433594 11274.7255859375 197.4937744140625 3312.826416015625 225.7493133544922 4243.623046875 277.9209899902344 4159.71826171875 319.0845642089844 4024.931640625 340.72528076171875 7903.9912109375 344.99072265625 5917.53271484375 352.85479736328125 7125.19140625 376.3337707519531 3448.301513671875 377.3200988769531 3991.34326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677191 PEPMASS=227.201004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TetradecanoicAcid_Myristic_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TetradecanoicAcid_Myristic [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N PUBMED=11005.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677191 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677191 SCANS=1822 50.73501205444336 2979.419921875 59.95876693725586 3307.906982421875 73.72142791748047 3174.38818359375 73.72588348388672 3461.748779296875 73.7294921875 7153.56787109375 73.74383544921875 4321.7880859375 90.92032623291016 2765.044189453125 108.66242218017578 2996.515380859375 112.6082763671875 3631.688232421875 113.02971649169922 2916.673583984375 122.7389144897461 2836.144287109375 128.56735229492188 2927.868408203125 130.88998413085938 3122.4296875 144.99667358398438 3172.017578125 155.60479736328125 2850.8681640625 161.2003936767578 3685.756591796875 165.87124633789062 4635.36279296875 165.88674926757812 7755.853515625 165.902099609375 7969.48193359375 165.936279296875 5397.7880859375 165.97528076171875 3857.00341796875 191.96142578125 3318.45654296875 195.6973419189453 3110.96044921875 203.14515686035156 3378.382568359375 206.4598846435547 3714.87255859375 213.9554901123047 3142.92333984375 214.02676391601562 3878.015869140625 226.8927001953125 3211.8984375 227.20074462890625 6412.96533203125 235.71453857421875 4225.83935546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677192 PEPMASS=147.045013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Trans-CinnamicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Trans-CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677192 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677192 SCANS=955 50.96173858642578 3058.528564453125 53.95097732543945 3136.65576171875 57.079078674316406 4161.044921875 57.087074279785156 4230.3046875 70.40347290039062 2834.254150390625 73.76649475097656 4434.33349609375 73.78833770751953 7514.2294921875 88.29627227783203 3558.757080078125 88.9755859375 3109.73291015625 89.7725601196289 3576.13232421875 93.44009399414062 3935.89208984375 102.97158813476562 5042.60595703125 111.68833923339844 3257.54248046875 118.96617126464844 8476.7607421875 135.336669921875 3328.656005859375 152.16607666015625 3164.20068359375 160.80126953125 3867.965087890625 166.024169921875 10904.0166015625 166.05284118652344 4672.32958984375 166.09205627441406 4035.115234375 167.7598114013672 3587.7158203125 168.15476989746094 3630.373779296875 178.20497131347656 4381.52197265625 179.17071533203125 3799.056396484375 196.84571838378906 3925.365234375 197.76333618164062 4136.12158203125 203.63563537597656 3326.29345703125 207.69505310058594 4297.19091796875 222.7315673828125 3459.514892578125 241.4154815673828 3682.384033203125 253.33815002441406 3599.068115234375 257.0122375488281 4336.95703125 267.3233947753906 4562.85302734375 287.407958984375 3523.34423828125 300.1620788574219 3779.186767578125 319.4356384277344 3786.82080078125 320.57330322265625 4053.914306640625 339.5154724121094 6108.70556640625 369.3187561035156 3562.6923828125 413.7611389160156 3472.48388671875 515.1786499023438 3459.1142578125 522.3483276367188 3953.175537109375 539.2195434570312 4631.93212890625 554.36767578125 3711.39111328125 571.6015625 6185.9638671875 581.962158203125 4296.0009765625 663.8832397460938 7263.798828125 663.9654541015625 5776.36181640625 664.0847778320312 22094.044921875 672.975341796875 12319.69140625 843.4536743164062 4031.72412109375 853.444580078125 6281.20361328125 853.8521118164062 10325.45703125 854.11328125 6231.07177734375 861.79931640625 3479.862060546875 895.823486328125 3658.0986328125 915.9169921875 3768.542236328125 958.2242431640625 4854.12353515625 969.9892578125 3731.27099609375 1051.5087890625 9125.2001953125 1080.7255859375 3530.726806640625 1139.6849365234375 3436.3818359375 1273.7371826171875 8212.9697265625 1276.1346435546875 4509.97119140625 1289.7364501953125 3903.72705078125 1326.26513671875 10630.5732421875 1389.40576171875 4196.59228515625 1397.336181640625 3643.869140625 1411.45361328125 13613.4775390625 1411.9462890625 3977.682373046875 1448.6488037109375 4346.21142578125 1455.356201171875 4223.2724609375 1499.7618408203125 5213.80224609375 1515.9564208984375 3954.78564453125 1572.1361083984375 5040.93505859375 1764.7354736328125 6596.630859375 1766.6693115234375 5014.96337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677193 PEPMASS=147.045395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Trans-CinnamicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Trans-CinnamicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)C=CC(=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=444539.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677193 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677193 SCANS=1172 55.992252349853516 3431.103271484375 56.6058349609375 4205.154296875 61.130123138427734 3436.974609375 61.449764251708984 3896.314697265625 62.59076690673828 3176.291015625 72.77139282226562 4803.04150390625 73.72450256347656 4958.97412109375 73.73435974121094 6007.61669921875 73.7391128540039 7155.87548828125 73.75325012207031 5568.42919921875 86.11145782470703 3220.7294921875 92.92196655273438 3716.55615234375 95.54290008544922 3771.279541015625 102.94961547851562 4574.74560546875 102.9712142944336 9964.2705078125 103.05534362792969 12527.5849609375 117.23302459716797 3770.545166015625 118.96650695800781 32069.099609375 121.15225982666016 3248.2216796875 141.64572143554688 3593.531005859375 141.67840576171875 3691.701904296875 143.3751983642578 5086.01806640625 147.1094970703125 4221.7060546875 147.5492706298828 3957.583251953125 149.78160095214844 3283.491943359375 165.8987579345703 8180.09228515625 165.91360473632812 8773.7392578125 165.94386291503906 4631.13671875 165.95716857910156 4844.10107421875 198.92478942871094 3837.421875 203.6648712158203 4172.3330078125 261.7247314453125 4336.6826171875 263.29400634765625 4776.21435546875 308.2546691894531 3910.371337890625 337.3557434082031 3099.181884765625 340.2420959472656 4913.34619140625 343.89495849609375 7415.58935546875 347.5837097167969 3605.6328125 407.8097229003906 3661.77880859375 474.9364318847656 5226.10693359375 484.4187316894531 3754.501708984375 485.78631591796875 4004.09228515625 523.2311401367188 3353.760009765625 527.3107299804688 3400.28955078125 571.6211547851562 7796.7705078125 663.5465698242188 8772.818359375 663.6487426757812 20341.94921875 663.8150024414062 3614.85205078125 663.9255981445312 5007.7392578125 674.04345703125 11479.56640625 690.7615966796875 4014.945556640625 776.8899536132812 3753.63916015625 853.9155883789062 15879.2880859375 885.0160522460938 4149.8232421875 954.480224609375 4933.14306640625 1011.3580932617188 3883.308837890625 1019.9124755859375 3748.438720703125 1053.1712646484375 7614.91748046875 1080.74609375 6337.5263671875 1102.8575439453125 5909.8623046875 1108.8463134765625 3556.542724609375 1120.5302734375 3836.26318359375 1200.62060546875 5045.486328125 1205.222900390625 3913.785400390625 1224.0518798828125 3775.869140625 1263.0115966796875 4219.46435546875 1265.3709716796875 4580.2119140625 1273.4541015625 17268.212890625 1325.972412109375 9864.0400390625 1330.2960205078125 5641.73095703125 1384.201904296875 4387.623046875 1411.555419921875 16299.228515625 1477.8531494140625 4625.453125 1494.418701171875 8032.423828125 1523.4427490234375 4192.72607421875 1558.7296142578125 3969.34033203125 1608.8731689453125 5603.76025390625 1656.1162109375 4481.46484375 1695.9215087890625 4011.092529296875 1716.6124267578125 4519.61767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677194 PEPMASS=193.05072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TransFerulicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TransFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677194 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677194 SCANS=439 55.79643630981445 63486.56640625 56.90083694458008 73511.9140625 56.910037994384766 129412.640625 56.913055419921875 101726.1484375 56.92070388793945 109363.96875 56.92481994628906 120288.890625 56.93111038208008 117943.34375 56.937896728515625 145375.96875 56.94049835205078 104640.9453125 56.943199157714844 75381.328125 56.94489669799805 72112.21875 56.951290130615234 91251.5234375 56.96426773071289 98297.6640625 56.973106384277344 74415.9765625 56.97597122192383 68528.375 56.97745895385742 68116.828125 56.982643127441406 69331.109375 56.98577880859375 96208.1796875 56.99420166015625 74365.046875 56.99837875366211 97003.171875 57.203887939453125 52479.97265625 57.89402389526367 57324.35546875 59.37123489379883 63316.46484375 60.17034149169922 57806.2421875 63.65884780883789 55488.40625 65.60638427734375 64661.03125 67.01309967041016 62346.484375 73.09637451171875 99248.7109375 73.11455535888672 161001.765625 73.13188171386719 109626.4375 73.13578033447266 71072.1015625 73.14324188232422 83742.5859375 73.15152740478516 109083.0234375 82.21025848388672 58570.26171875 85.0421371459961 143645.59375 89.37723541259766 61254.5546875 90.45406341552734 77064.6640625 97.33572387695312 104636.3359375 97.3564224243164 86228.0625 97.38372039794922 65936.1484375 97.39431762695312 77979.734375 97.42080688476562 71171.3515625 97.4271469116211 79913.7578125 105.49100494384766 63292.90625 105.62864685058594 71038.03125 107.0509262084961 251992.234375 108.01932525634766 61003.890625 117.03523254394531 803612.0625 120.14305877685547 104418.078125 133.99386596679688 147677.953125 133.9984588623047 191082.484375 134.00355529785156 145653.515625 134.00772094726562 238831.46875 134.01287841796875 194236.875 134.0171661376953 233174.84375 134.0225067138672 212842.734375 134.0378875732422 43579132.0 134.0551300048828 165115.65625 134.0596923828125 201629.765625 134.0638885498047 260985.765625 134.0691375732422 179230.0625 134.07330322265625 196831.9375 134.07879638671875 127285.8828125 134.08262634277344 173090.109375 134.09800720214844 77702.0078125 134.1013641357422 143762.265625 135.9369354248047 65911.0 136.08872985839844 92192.6171875 136.79928588867188 79331.21875 137.02503967285156 159524.921875 139.43739318847656 85762.984375 139.6776885986328 63281.27734375 142.98199462890625 82097.484375 148.9207000732422 84008.359375 148.92459106445312 75221.2109375 148.93174743652344 116174.140625 148.9412078857422 67615.53125 148.94813537597656 152611.484375 148.95291137695312 106955.1171875 148.9700164794922 149899.578125 148.9746856689453 121308.5 148.9813995361328 167796.140625 148.99179077148438 197055.328125 148.99755859375 233344.90625 149.0013427734375 167794.71875 149.00758361816406 177666.4375 149.0139617919922 280216.59375 149.0189971923828 250454.640625 149.0248565673828 288936.03125 149.02996826171875 329533.1875 149.03558349609375 351996.90625 149.041259765625 359549.03125 149.061279296875 68642160.0 149.08090209960938 211595.53125 149.08518981933594 391268.1875 149.09042358398438 321379.125 149.0959930419922 312202.5625 149.1017303466797 288690.84375 149.10659790039062 242968.28125 149.11256408691406 227522.515625 149.11839294433594 234734.78125 149.122314453125 162186.46875 149.12937927246094 194559.609375 149.13406372070312 140685.9375 149.1405029296875 177788.9375 149.15121459960938 144600.09375 149.1561737060547 105029.796875 149.17874145507812 102505.09375 149.1839141845703 77947.1953125 156.08482360839844 68167.28125 156.92245483398438 85734.046875 167.158447265625 84647.6953125 177.9174041748047 127370.2734375 177.9249267578125 81003.8828125 177.9317169189453 113522.4140625 177.94773864746094 104450.875 177.9530029296875 170272.625 177.96070861816406 147256.703125 177.96852111816406 146419.640625 177.97488403320312 192902.40625 177.9820556640625 233036.4375 177.99009704589844 197288.28125 177.99632263183594 232439.5 178.00299072265625 228708.0 178.02769470214844 46843564.0 178.0609893798828 218546.1875 178.06800842285156 241351.3125 178.0756072998047 178660.703125 178.0824737548828 183277.09375 178.0894775390625 180037.734375 178.09715270996094 136138.21875 178.1041717529297 134265.703125 178.11102294921875 138934.578125 178.13351440429688 79587.1953125 178.13967895507812 94496.109375 191.69801330566406 81316.9140625 191.70787048339844 63062.1171875 193.0511474609375 3506545.25 199.1305389404297 99569.796875 203.0570831298828 89477.2421875 203.08094787597656 83261.4375 203.09886169433594 61848.99609375 203.1046600341797 61578.6796875 203.23330688476562 162149.15625 END IONS BEGIN IONS TITLE=CCMSLIB00006677195 PEPMASS=387.108948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TransFerulicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TransFerulicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677195 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677195 SCANS=502 97.32662200927734 5346.56005859375 104.45850372314453 2621.1279296875 107.08209228515625 3168.411865234375 108.63912200927734 3340.215576171875 116.0823745727539 3194.0341796875 117.09835052490234 2952.35791015625 121.50727081298828 3769.23291015625 134.03575134277344 3955.42333984375 136.0150146484375 3581.350341796875 138.14688110351562 3019.097412109375 138.6945037841797 3341.116943359375 160.0530548095703 10101.728515625 193.05294799804688 4158.28125 199.12803649902344 4921.33447265625 203.0267791748047 3964.83740234375 203.03929138183594 3508.913330078125 203.1356201171875 3647.810791015625 203.20584106445312 3957.462890625 203.28977966308594 4028.321044921875 206.36959838867188 4638.474609375 206.9628143310547 3813.08935546875 210.1763458251953 3004.75341796875 219.0663299560547 89614.28125 226.30706787109375 3143.134521484375 230.9601593017578 3148.95947265625 239.03469848632812 3379.92529296875 239.4471893310547 4743.0068359375 239.4771270751953 2693.7265625 259.72491455078125 3196.26318359375 263.0562438964844 13886.0380859375 278.9012756347656 4347.89794921875 283.8451843261719 8354.1337890625 284.10498046875 6347.95654296875 299.1289978027344 75262.125 299.6346130371094 3406.166259765625 307.55548095703125 6418.943359375 328.09466552734375 22602.470703125 333.2134094238281 3281.65185546875 335.79180908203125 4658.3935546875 340.15692138671875 19299.55859375 341.044189453125 3710.21435546875 341.1405944824219 9730.4873046875 343.1190490722656 761921.5 369.0985107421875 64102.40625 389.25775146484375 3378.056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677196 PEPMASS=193.050705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TransFerulicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TransFerulicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677196 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677196 SCANS=514 55.2022819519043 113473.796875 55.20525360107422 85768.6875 55.20873260498047 78297.3125 55.21076583862305 79238.625 55.213436126708984 64186.453125 55.21611785888672 97051.3671875 55.22003173828125 65193.609375 55.223445892333984 99220.6171875 55.22955322265625 85395.1015625 55.236698150634766 59995.203125 55.24028778076172 76079.4296875 55.243194580078125 55029.296875 55.25417709350586 45573.9921875 55.2642822265625 63908.73828125 55.27604293823242 74886.8359375 55.2880859375 63168.40234375 56.751502990722656 45510.33203125 57.98332595825195 49971.96875 58.42190933227539 50378.43359375 61.43099594116211 35264.671875 68.91068267822266 36060.5390625 70.903076171875 50046.05859375 70.90716552734375 69962.9375 70.91503143310547 54349.796875 70.92417907714844 82837.4453125 70.92933654785156 53492.72265625 70.93800354003906 53460.625 70.94965362548828 59520.2734375 70.96092224121094 65843.4921875 70.9886703491211 78205.65625 71.00564575195312 46240.6875 71.19905090332031 41813.37109375 75.2025146484375 41399.6484375 76.30628967285156 40067.2890625 82.35228729248047 39946.6796875 85.13629150390625 79434.3671875 87.18359375 50267.0546875 90.33806610107422 41828.98046875 90.38101196289062 45802.3515625 90.65302276611328 46048.390625 92.82844543457031 45628.9609375 94.41291046142578 61621.98046875 94.42086029052734 71722.9765625 94.443115234375 47565.0625 94.51412963867188 60849.0703125 96.12286376953125 41640.2734375 104.10855865478516 54554.7578125 107.05062866210938 208970.015625 110.72111511230469 61460.765625 117.03524780273438 612092.5625 124.1275634765625 51830.80859375 131.86692810058594 55127.09765625 131.8875274658203 45433.34765625 131.91476440429688 47267.421875 131.97918701171875 48501.8125 133.98008728027344 71378.796875 133.9841766357422 88843.515625 133.99395751953125 85645.109375 133.9983673095703 119223.859375 134.00340270996094 108151.640625 134.0079345703125 123403.8359375 134.0127410888672 138882.15625 134.0171661376953 191450.15625 134.02207946777344 74682.0703125 134.0378875732422 27896914.0 134.05482482910156 143468.234375 134.0598907470703 108776.765625 134.0640869140625 136347.390625 134.0687713623047 132130.59375 134.07333374023438 149896.3125 134.08242797851562 158264.4375 134.09312438964844 51345.08203125 134.0967254638672 81990.25 135.91212463378906 39660.3515625 148.93141174316406 43633.48828125 148.93617248535156 53032.78125 148.94244384765625 63159.8359375 148.9475860595703 55736.31640625 148.95916748046875 79072.0234375 148.97012329101562 88408.1484375 148.98104858398438 120291.1328125 148.9864501953125 100128.71875 148.99758911132812 135589.75 149.00762939453125 106511.1171875 149.0140838623047 180188.875 149.0188751220703 139302.3125 149.02467346191406 199291.375 149.0301971435547 192388.5 149.03562927246094 222932.703125 149.04095458984375 171119.515625 149.061279296875 41052436.0 149.08059692382812 183809.53125 149.08432006835938 176942.8125 149.0908203125 217006.421875 149.09571838378906 178343.875 149.101806640625 185216.703125 149.1061553955078 127807.6953125 149.1131134033203 179471.78125 149.1234130859375 103421.03125 149.12942504882812 120048.484375 149.13380432128906 80756.8671875 149.139892578125 81340.09375 149.1464080810547 120471.890625 149.1571807861328 92204.6328125 149.16177368164062 64328.05078125 149.16732788085938 52043.34375 149.17320251464844 73526.5625 149.17791748046875 45996.4375 153.8445587158203 40927.1640625 161.383544921875 49190.4765625 177.9398651123047 55841.17578125 177.94615173339844 76672.7578125 177.95327758789062 83009.421875 177.9611358642578 77563.3515625 177.96762084960938 102142.0546875 177.97586059570312 90199.3046875 177.98202514648438 127195.4453125 177.98983764648438 125108.4296875 177.9959716796875 163198.953125 178.004638671875 84686.34375 178.02769470214844 27777236.0 178.05433654785156 144313.0625 178.0606689453125 135352.984375 178.06849670410156 127019.703125 178.07530212402344 107703.453125 178.08212280273438 124396.1953125 178.09617614746094 127997.296875 178.10597229003906 56183.1484375 178.11090087890625 80258.046875 191.69375610351562 82563.6171875 193.04762268066406 168267.703125 196.97291564941406 65526.16015625 197.11558532714844 67927.1796875 197.14756774902344 85997.9453125 198.87942504882812 53170.50390625 199.6708984375 80379.1484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677197 PEPMASS=387.108795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/TransFerulicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=TransFerulicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677197 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677197 SCANS=615 105.7273941040039 2761.752685546875 105.73139953613281 2804.0556640625 106.42984771728516 3463.10009765625 110.77947235107422 3474.361328125 131.85182189941406 2647.045654296875 131.93075561523438 3213.3134765625 160.38131713867188 3080.462646484375 173.01910400390625 5790.09130859375 196.93504333496094 3916.081298828125 196.9556884765625 4836.173828125 196.98114013671875 4010.958740234375 197.03842163085938 4314.01708984375 197.2580108642578 4207.23974609375 198.88726806640625 4389.0244140625 199.67323303222656 5755.884765625 203.02296447753906 3152.830810546875 206.8778533935547 4620.14208984375 219.0666961669922 26897.931640625 258.93231201171875 3399.09765625 283.8432922363281 11927.15234375 299.1298828125 23752.96875 310.7618713378906 3233.0771484375 323.75628662109375 3515.4853515625 340.55938720703125 14811.9228515625 341.9820861816406 6355.2275390625 343.11920166015625 223136.1875 353.1014709472656 11650.40625 369.0985412597656 15434.6181640625 396.4942626953125 3441.587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677198 PEPMASS=180.066299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677198 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677198 SCANS=159 57.39985656738281 4350.01708984375 62.52045822143555 3294.7177734375 63.223968505859375 4208.12109375 63.81882858276367 3757.71533203125 68.01101684570312 3695.169677734375 73.66527557373047 5147.76123046875 73.68223571777344 6978.87060546875 73.70020294189453 3984.45654296875 77.74483489990234 3410.3994140625 83.20045471191406 3547.4814453125 91.44417572021484 3335.925537109375 93.03429412841797 4957.87158203125 94.03785705566406 12392.6806640625 99.02324676513672 3478.218017578125 109.13199615478516 3252.2900390625 116.79568481445312 3847.435302734375 120.05376434326172 15194.8427734375 125.86568450927734 4454.37158203125 137.08009338378906 13902.8671875 148.143310546875 3458.548828125 155.2244415283203 3441.439697265625 163.040283203125 9019.7451171875 164.04322814941406 145558.03125 165.7318878173828 4707.65478515625 165.76841735839844 8401.978515625 165.80551147460938 5509.3388671875 175.11944580078125 3637.427978515625 178.63681030273438 4093.743408203125 186.3855438232422 3708.470947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677199 PEPMASS=361.139801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677199 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677199 SCANS=160 86.86978912353516 3609.536376953125 89.49073791503906 3425.2021484375 94.81781768798828 3215.817626953125 95.26908111572266 3509.939697265625 111.03080749511719 3446.6201171875 124.50917053222656 3591.2265625 124.8516616821289 4071.653076171875 126.80166625976562 3788.5068359375 127.06536865234375 3976.371826171875 131.99522399902344 3867.1767578125 132.45204162597656 3666.19677734375 133.5085906982422 3834.544189453125 141.9855499267578 3643.02099609375 143.86326599121094 4174.6142578125 165.78858947753906 5885.9013671875 165.8022918701172 7768.4326171875 165.8138427734375 5832.2041015625 165.86590576171875 8041.5673828125 165.8761749267578 5583.1025390625 165.88609313964844 5213.2939453125 172.6420440673828 3963.97998046875 180.89859008789062 3349.1083984375 206.23338317871094 3892.8837890625 225.71542358398438 4308.77001953125 245.1433563232422 3885.043701171875 246.62405395507812 3365.89794921875 270.4273376464844 4171.853515625 325.6888427734375 4130.41259765625 339.3207092285156 7251.5185546875 343.24920654296875 6475.7724609375 368.9869689941406 3593.484619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677200 PEPMASS=383.12146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677200 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677200 SCANS=162 96.75189971923828 3667.70751953125 99.94478607177734 4539.1591796875 106.40415954589844 4085.514404296875 119.04987335205078 8781.5361328125 134.05715942382812 2988.9599609375 147.6341094970703 4093.05322265625 156.47463989257812 3348.606689453125 156.4845733642578 3451.45947265625 163.03993225097656 31064.04296875 165.71966552734375 10967.228515625 165.7510986328125 4913.6357421875 165.7695770263672 5907.17578125 165.8548126220703 4210.41064453125 166.82736206054688 4384.44970703125 180.06631469726562 348352.4375 180.08485412597656 4367.11669921875 195.30325317382812 4331.21826171875 200.6705780029297 4716.2353515625 200.69796752929688 4442.021484375 201.43136596679688 3548.34423828125 202.0480194091797 688692.375 202.0758514404297 10396.6611328125 202.0941619873047 8079.78857421875 203.4368438720703 4788.458984375 209.16226196289062 5029.85107421875 209.18019104003906 4138.11083984375 262.7952575683594 5378.89697265625 271.88543701171875 4162.0400390625 284.153076171875 5251.14794921875 339.33978271484375 7373.36083984375 343.2435607910156 6322.94384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677201 PEPMASS=180.06662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677201 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677201 SCANS=158 52.93284225463867 3362.208251953125 56.64515686035156 3250.089111328125 68.45563507080078 4612.19189453125 72.00948333740234 75548.640625 73.75089263916016 6107.62939453125 73.75547790527344 5197.92919921875 73.75955200195312 4179.88134765625 73.7647705078125 6566.79736328125 73.7728271484375 5010.0576171875 74.025146484375 16545.29296875 89.75089263916016 3696.6552734375 92.24533081054688 3054.87060546875 92.96308135986328 3438.103759765625 93.01995849609375 5036.30322265625 93.03494262695312 488941.25 93.04219055175781 14676.58203125 93.04679107666016 7779.9384765625 93.05213165283203 7074.18359375 93.15357971191406 5013.69873046875 95.45822143554688 4343.556640625 96.2034683227539 3448.479736328125 104.2220687866211 4122.29345703125 106.0425796508789 28000.26171875 107.05064392089844 34617.92578125 110.5418472290039 3342.34423828125 111.9202880859375 3128.92724609375 115.09015655517578 3332.55224609375 118.1034164428711 3486.705078125 118.92877960205078 3372.199462890625 119.02945709228516 7231.4912109375 119.05058288574219 506806.875 119.06096649169922 12596.62890625 119.0677490234375 5998.25439453125 127.85433197021484 3559.036865234375 134.06146240234375 25354.74609375 136.07713317871094 314827.71875 136.08944702148438 6244.17578125 136.09783935546875 5188.5869140625 138.77484130859375 3542.20947265625 141.30117797851562 3973.9091796875 144.8404998779297 3645.466552734375 147.7723388671875 3050.4765625 148.56326293945312 3892.97802734375 148.6893310546875 3756.553466796875 153.19583129882812 3629.244140625 155.689697265625 3781.072998046875 155.9107208251953 4266.71923828125 155.93170166015625 3788.177001953125 156.29959106445312 4326.71240234375 156.6046905517578 3373.992431640625 156.71995544433594 3974.6318359375 156.9208221435547 3752.95556640625 157.01307678222656 4404.75 157.085693359375 4258.63671875 157.49220275878906 3112.912109375 157.64573669433594 13663.9111328125 157.6986541748047 4208.1767578125 157.73377990722656 5135.47802734375 157.75369262695312 5505.15087890625 157.77476501464844 3533.042724609375 157.84722900390625 3193.04296875 158.02723693847656 3587.23583984375 158.0425567626953 4650.7822265625 158.09645080566406 5847.05126953125 158.13623046875 8649.5615234375 158.1957550048828 4246.6474609375 158.33065795898438 3454.267578125 158.4880828857422 3781.86865234375 159.77685546875 3783.655029296875 162.0327606201172 6199.216796875 162.0562286376953 27077.259765625 162.0704345703125 9570.9755859375 162.46009826660156 5258.98193359375 162.4732666015625 8087.12158203125 162.4846649169922 7742.6708984375 162.49588012695312 3626.317138671875 162.57296752929688 6152.4423828125 162.80535888671875 8972.59765625 162.8242645263672 13228.7314453125 162.83511352539062 11319.0205078125 162.84902954101562 10219.5966796875 162.86056518554688 12830.3603515625 162.88624572753906 11890.0341796875 162.89852905273438 13007.130859375 162.91131591796875 11017.5517578125 162.9368896484375 11340.1865234375 162.94891357421875 14948.947265625 162.9614715576172 14206.6328125 162.97415161132812 20754.0546875 162.98025512695312 8536.7294921875 162.9934844970703 17889.0625 163.00631713867188 36564.671875 163.01950073242188 80284.046875 163.0255889892578 96197.3828125 163.04034423828125 3054310.5 163.06777954101562 48424.87109375 163.08070373535156 44723.9140625 163.09332275390625 16488.580078125 163.1004638671875 12198.0068359375 163.10748291015625 6974.00390625 163.11268615722656 16887.525390625 163.12564086914062 19752.478515625 163.13778686523438 13380.5673828125 163.2015838623047 11283.96875 163.2136993408203 9588.6318359375 163.2258758544922 13319.3056640625 163.23880004882812 12481.130859375 163.25148010253906 6681.970703125 163.26385498046875 10373.015625 163.37142944335938 4767.8046875 163.37811279296875 5161.83056640625 163.5430145263672 3320.907470703125 163.54736328125 3615.602783203125 163.60572814941406 4260.05517578125 163.6181182861328 7787.49462890625 163.63145446777344 10395.03515625 163.9361572265625 3638.462646484375 163.94496154785156 3977.992431640625 164.0242156982422 5150.36572265625 164.05479431152344 8392.6767578125 164.07630920410156 5074.705078125 164.69468688964844 4182.55224609375 165.94715881347656 7178.9990234375 165.9742431640625 11920.849609375 165.9973602294922 6617.1708984375 166.3446502685547 4573.90771484375 166.3933868408203 3385.232666015625 166.39794921875 3579.341796875 166.570556640625 3582.79833984375 166.66502380371094 4427.4404296875 167.29135131835938 4036.378173828125 167.41744995117188 3726.3740234375 168.10067749023438 5179.556640625 168.16763305664062 6343.89111328125 168.20004272460938 9752.6826171875 168.23623657226562 3763.888427734375 168.32069396972656 5528.267578125 168.35174560546875 4518.875 168.37965393066406 5632.978515625 168.47459411621094 3572.256103515625 168.49343872070312 5699.20849609375 168.50559997558594 3083.29248046875 168.55117797851562 3776.7568359375 168.57772827148438 7636.4853515625 168.5939178466797 5472.44189453125 168.61492919921875 7075.67041015625 168.66729736328125 4567.2255859375 168.70162963867188 7891.02783203125 168.73965454101562 13353.744140625 168.76617431640625 6456.26416015625 168.8397674560547 4011.931396484375 168.8536834716797 4472.826171875 168.86395263671875 4628.07666015625 168.9182586669922 5015.53271484375 168.97793579101562 3441.741943359375 169.39004516601562 3988.576904296875 169.41090393066406 3971.279296875 169.432861328125 4649.103515625 169.84291076660156 3183.2060546875 169.8502655029297 3344.13720703125 169.86964416503906 5474.5576171875 169.97576904296875 3652.5791015625 169.99176025390625 3749.9306640625 170.0264434814453 3111.407958984375 170.0379180908203 4083.353515625 170.05081176757812 3674.275390625 170.2537384033203 3740.409912109375 170.36451721191406 6397.146484375 170.5687713623047 3729.572998046875 170.70115661621094 4017.917724609375 170.72264099121094 3808.668212890625 171.06179809570312 3921.16845703125 171.31871032714844 3688.502685546875 171.66529846191406 4559.83447265625 172.29588317871094 3983.8388671875 172.32630920410156 4334.83837890625 172.8472137451172 4473.83544921875 173.29713439941406 4143.87158203125 175.0780487060547 4713.05126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677202 PEPMASS=361.14032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677202 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677202 SCANS=164 88.10929870605469 4006.090087890625 90.88095092773438 3562.278076171875 94.44786071777344 3276.224853515625 99.71727752685547 3496.106689453125 109.32340240478516 3537.47314453125 121.87981414794922 3422.59228515625 134.961669921875 3221.81591796875 139.0775909423828 3820.567138671875 142.3052978515625 4402.17431640625 144.3046417236328 3856.583984375 145.0059051513672 4230.033203125 146.85934448242188 4204.53466796875 150.31234741210938 4276.634765625 154.5697021484375 3961.043701171875 160.44454956054688 4205.60546875 165.8059539794922 3735.715576171875 165.81857299804688 4382.34326171875 165.91275024414062 7186.146484375 165.93251037597656 6728.14892578125 165.94825744628906 5118.048828125 208.309814453125 4237.32080078125 248.07647705078125 3750.3583984375 263.2760314941406 4457.953125 268.7901916503906 4202.60791015625 286.5274658203125 3826.327392578125 296.9869079589844 3948.187744140625 340.2439880371094 7976.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006677203 PEPMASS=383.122345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/Tyrosina_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677203 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677203 SCANS=159 117.42132568359375 3932.404541015625 119.05044555664062 25119.544921875 136.07730102539062 4822.51220703125 144.49124145507812 3292.9443359375 148.6284637451172 3366.961181640625 161.5442352294922 3492.405517578125 163.040283203125 122216.1328125 165.96441650390625 11369.423828125 166.0123291015625 4445.16015625 173.7104949951172 3723.4462890625 173.8081512451172 5361.60498046875 179.95497131347656 3766.8486328125 179.9603729248047 3328.556396484375 179.99057006835938 6497.560546875 179.9964141845703 3871.26123046875 180.02049255371094 3809.221435546875 180.02725219726562 14337.5703125 180.04222106933594 26957.66015625 180.06686401367188 1235899.625 180.08779907226562 29496.837890625 180.0987548828125 19548.103515625 180.11383056640625 17011.04296875 180.12759399414062 4608.2783203125 180.25234985351562 3386.547607421875 192.465087890625 3874.5849609375 193.9206085205078 4152.8359375 194.3936004638672 4413.5224609375 194.6212615966797 4808.74658203125 195.3019561767578 7061.45751953125 195.3265380859375 3839.24462890625 197.26329040527344 3843.84716796875 198.908935546875 5035.619140625 200.4638214111328 3322.3681640625 200.65570068359375 4986.97265625 200.6652069091797 4495.81689453125 200.68563842773438 4768.4541015625 200.711181640625 8449.107421875 200.8875274658203 3456.6572265625 201.0661163330078 4582.59423828125 201.21603393554688 4672.6337890625 201.23394775390625 3191.19189453125 201.2502899169922 5087.91064453125 201.2752685546875 4552.5751953125 201.74105834960938 7223.7509765625 201.83035278320312 5261.740234375 201.915771484375 8441.4541015625 201.93174743652344 8705.908203125 201.97373962402344 10307.6513671875 201.98489379882812 12578.951171875 202.00210571289062 33363.96484375 202.0182647705078 56182.83984375 202.0487060546875 2323224.0 202.07327270507812 63826.60546875 202.0844268798828 41028.78125 202.1044464111328 36871.76953125 202.1202850341797 14082.16015625 202.13294982910156 9140.470703125 202.14793395996094 9344.712890625 202.15777587890625 11756.685546875 202.1826171875 4393.08251953125 202.1894073486328 5739.98486328125 202.23362731933594 6270.3310546875 202.25218200683594 4083.377197265625 202.2650604248047 5557.392578125 202.27581787109375 6873.1953125 202.29263305664062 4173.06396484375 202.34701538085938 6791.29736328125 202.4032440185547 4419.33642578125 202.4195098876953 5608.18115234375 202.47067260742188 5935.58056640625 202.48516845703125 4773.47509765625 202.50692749023438 4780.9755859375 202.73841857910156 4822.41943359375 202.83547973632812 4426.51416015625 202.87998962402344 5191.01025390625 203.40452575683594 6359.09423828125 203.43582153320312 6620.5791015625 203.446533203125 5858.38916015625 203.463134765625 4131.1328125 208.01893615722656 4436.54931640625 208.8101348876953 3927.634765625 208.88694763183594 4587.65966796875 209.127197265625 3930.54541015625 209.15830993652344 4337.6396484375 209.1926727294922 5013.517578125 209.20602416992188 4934.98046875 209.48980712890625 3623.581298828125 209.71697998046875 4886.08984375 209.89111328125 3929.923095703125 209.91456604003906 4115.36083984375 209.93907165527344 9916.8974609375 210.01014709472656 4711.09521484375 210.0638427734375 4119.97900390625 210.2311248779297 5034.4111328125 210.49530029296875 4513.115234375 211.33412170410156 4607.083984375 217.36708068847656 4923.22021484375 220.05960083007812 11111.4970703125 309.0704345703125 3616.374755859375 319.5932922363281 3999.701416015625 337.52081298828125 3503.801025390625 340.22113037109375 7163.88232421875 370.7915954589844 3865.408203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677204 PEPMASS=391.283813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/UrsodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=UrsodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N PUBMED=31401.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677204 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677204 SCANS=1191 95.52641296386719 6476.966796875 96.2789077758789 6046.31640625 97.37403869628906 5344.15234375 97.54981994628906 5604.6806640625 97.6224365234375 6010.47998046875 97.94100952148438 7831.96728515625 98.0915298461914 8239.2451171875 98.2901611328125 7231.365234375 100.28321838378906 5222.1982421875 102.86455535888672 4953.95654296875 102.88837432861328 6272.1015625 138.0225830078125 5519.033203125 143.63345336914062 4691.39111328125 143.70175170898438 5451.02490234375 145.99612426757812 5417.19677734375 159.2625274658203 5564.8896484375 165.8690185546875 6758.060546875 165.88421630859375 12344.416015625 165.8934783935547 11751.9931640625 195.69781494140625 4720.79931640625 207.99221801757812 6653.64013671875 272.48974609375 5693.61083984375 294.6051940917969 6529.6884765625 310.2458190917969 5303.76123046875 323.4224548339844 4731.10302734375 332.14093017578125 5530.62255859375 333.32611083984375 5471.65673828125 340.2428894042969 4871.705078125 340.7658386230469 7370.62109375 341.988037109375 5942.1845703125 343.1414489746094 5511.54736328125 343.6130676269531 5592.9384765625 344.1019592285156 6222.68408203125 344.5421142578125 6399.75341796875 344.8916931152344 7105.86328125 345.106201171875 6527.32080078125 345.2817077636719 6612.2626953125 345.4700012207031 5131.5869140625 345.63299560546875 7924.396484375 345.91558837890625 6251.20849609375 346.83343505859375 7429.78515625 347.54486083984375 6587.61279296875 347.5968322753906 8420.2607421875 347.6394348144531 11058.6552734375 347.779052734375 6681.10693359375 347.84100341796875 6304.240234375 347.8883361816406 7210.25146484375 348.3993225097656 6073.5947265625 348.58245849609375 6447.6435546875 349.0158386230469 7819.95654296875 349.0867919921875 9905.6083984375 349.6424255371094 5293.83544921875 349.75897216796875 5042.26318359375 349.8429870605469 5906.36669921875 349.97796630859375 5485.17041015625 350.05926513671875 5925.9931640625 350.5365295410156 4945.5126953125 351.06622314453125 4912.8095703125 351.141357421875 11491.89453125 351.273193359375 9223.615234375 351.3328857421875 7996.384765625 351.69683837890625 5423.58544921875 351.89776611328125 5293.18212890625 351.9554138183594 6983.154296875 352.00299072265625 5612.83837890625 352.0719299316406 7129.5537109375 352.5137939453125 11326.5751953125 352.5824279785156 10113.009765625 352.85943603515625 12306.39453125 352.9513854980469 5969.8935546875 352.97216796875 5814.27880859375 353.21697998046875 5561.28076171875 353.389892578125 8150.638671875 353.4327697753906 8020.06396484375 353.5103759765625 5498.38427734375 353.5790100097656 7739.904296875 353.6592712402344 6991.7822265625 353.7352600097656 8625.70703125 353.8025817871094 9931.1240234375 353.9686279296875 8701.2275390625 354.1037292480469 7718.2001953125 354.2036437988281 12087.2431640625 354.2424011230469 13820.1669921875 354.2730712890625 14346.271484375 354.4757995605469 12216.376953125 354.56439208984375 4577.171875 354.6783752441406 7726.3427734375 354.8549499511719 7440.82666015625 354.9360046386719 12629.486328125 355.0340270996094 11224.2109375 355.0823669433594 11371.890625 355.1699523925781 16866.326171875 355.2621765136719 38519.1328125 355.38531494140625 5152.91455078125 355.4020080566406 5139.18310546875 355.464111328125 7599.8701171875 355.4966125488281 7727.376953125 355.57000732421875 7937.2861328125 355.6756286621094 5025.75244140625 355.74761962890625 9134.4453125 355.8623352050781 7580.16015625 355.9266357421875 9698.26171875 355.9653015136719 9128.5390625 356.0354919433594 14051.1279296875 356.13739013671875 4622.98046875 356.4686279296875 6787.54443359375 356.7515563964844 7684.73046875 356.8136291503906 10467.0732421875 357.0764465332031 5563.447265625 357.3197021484375 7956.00244140625 357.3572082519531 7771.34716796875 357.4737243652344 8839.8798828125 357.7422180175781 5094.8720703125 358.2493896484375 5711.05712890625 358.322021484375 10545.3212890625 358.5755310058594 7357.67333984375 359.6436462402344 5749.4638671875 359.7242736816406 7035.5009765625 359.76385498046875 5125.724609375 360.09808349609375 5040.240234375 360.1412658691406 6937.2265625 360.2017517089844 5098.18994140625 360.2418212890625 5310.65185546875 360.321044921875 5407.94677734375 360.4014892578125 4869.328125 360.56298828125 8347.265625 360.61328125 7159.8271484375 360.7641296386719 7273.99169921875 361.34783935546875 7048.064453125 361.38055419921875 5679.69921875 361.4507141113281 4973.80126953125 361.85150146484375 8443.7880859375 361.961669921875 8343.279296875 362.1094970703125 7358.5576171875 362.4095764160156 6004.5849609375 362.6297912597656 5833.66015625 362.86029052734375 5683.55810546875 362.9757385253906 4797.34228515625 363.03155517578125 5835.8193359375 363.06231689453125 6473.3935546875 363.3905334472656 4738.833984375 363.9166259765625 9438.5400390625 363.97174072265625 7871.51318359375 364.7290344238281 4852.8759765625 364.8727722167969 9028.9794921875 365.0113830566406 7339.35302734375 366.73602294921875 6060.83447265625 367.926513671875 5176.9521484375 368.7398681640625 7868.65478515625 369.8937072753906 5931.31787109375 370.12200927734375 8559.8935546875 370.1726379394531 5098.0263671875 370.85791015625 6632.0400390625 371.2594299316406 14142.935546875 371.3735656738281 7826.48046875 371.4515686035156 8304.1796875 371.4955749511719 8026.6259765625 373.2743225097656 446230.5 373.361572265625 6310.220703125 374.5534973144531 6228.7763671875 377.2542724609375 5567.8271484375 378.0545349121094 6300.4541015625 382.0723571777344 6845.54931640625 384.5712585449219 6849.64892578125 386.84307861328125 7241.47607421875 387.55572509765625 12024.751953125 387.609375 16222.66015625 387.64892578125 13570.45703125 387.69049072265625 13658.880859375 389.06439208984375 12598.1982421875 389.1066589355469 17424.63671875 389.1901550292969 9768.533203125 389.22265625 8158.98876953125 389.90203857421875 6066.8095703125 389.9654846191406 9161.7431640625 390.2029724121094 9124.7763671875 390.3919982910156 7090.0576171875 390.43206787109375 16950.55859375 390.4784851074219 19075.203125 390.5263366699219 17456.900390625 390.5748596191406 13985.70703125 390.620361328125 11154.8193359375 390.6661376953125 14652.0712890625 390.69757080078125 7105.701171875 390.7146301269531 13470.0595703125 390.80615234375 20723.876953125 390.8348693847656 8805.384765625 390.8728332519531 14382.220703125 390.9000549316406 23137.478515625 390.928466796875 14415.318359375 390.9487609863281 21623.083984375 390.9720153808594 17533.974609375 390.99761962890625 18144.158203125 391.04205322265625 36080.58984375 391.0704345703125 33136.7890625 391.0867004394531 44486.60546875 391.1349182128906 38495.12109375 391.1575012207031 58720.8046875 391.2325134277344 199080.703125 391.2849426269531 7306239.5 391.3531494140625 105003.4921875 391.3926086425781 55211.14453125 391.43719482421875 63660.28515625 391.48406982421875 40632.69921875 391.52117919921875 34420.84375 391.5560607910156 25022.384765625 391.5831604003906 17642.171875 391.6022033691406 26836.791015625 391.64703369140625 27330.04296875 391.6966247558594 16273.0537109375 391.72039794921875 16541.123046875 391.7893981933594 14019.81640625 391.8353576660156 18416.09375 391.88336181640625 15820.892578125 392.0728454589844 19535.197265625 392.11663818359375 23003.6640625 392.1895751953125 14356.736328125 392.2374572753906 30403.33984375 392.2880859375 474200.3125 392.3514404296875 11831.68359375 392.5092468261719 6787.3515625 392.5413513183594 11244.5732421875 393.015625 6168.56640625 393.0318298339844 5957.38916015625 393.38873291015625 12453.470703125 393.4652404785156 18359.365234375 393.49249267578125 14312.7685546875 393.9599914550781 6975.375 393.98779296875 4880.35888671875 394.9466552734375 17837.791015625 395.0371398925781 27527.01171875 395.14202880859375 7188.0654296875 395.18505859375 7616.6181640625 398.1497802734375 10145.52734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677205 PEPMASS=783.575745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/UrsodeoxycholicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=UrsodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N PUBMED=31401.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677205 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677205 SCANS=1194 210.2950439453125 3582.4375 215.17721557617188 3319.45263671875 222.54721069335938 3194.552001953125 238.08023071289062 3305.603759765625 339.9058532714844 5790.818359375 343.8343811035156 3805.952880859375 345.6529541015625 3641.6015625 352.88629150390625 6661.41162109375 374.63482666015625 3817.748046875 411.3653564453125 4034.335205078125 480.3127746582031 7802.3681640625 555.3590087890625 4070.071044921875 663.1139526367188 6827.9248046875 663.3187255859375 21409.015625 663.4995727539062 5891.67626953125 673.920166015625 10961.33203125 691.64697265625 9428.6533203125 724.6083374023438 3687.62890625 729.8499755859375 3814.842529296875 766.9840698242188 4418.44970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677206 PEPMASS=391.28479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/UrsodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=UrsodeoxycholicAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N PUBMED=31401.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677206 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677206 SCANS=1522 95.65203094482422 2910.299560546875 95.81294250488281 2846.2978515625 126.3731460571289 3471.75244140625 131.70021057128906 4310.54052734375 142.11367797851562 3589.181640625 143.49159240722656 3696.98095703125 163.7731170654297 3099.76416015625 165.8441162109375 7698.94091796875 165.85845947265625 8575.96484375 165.87399291992188 4559.67236328125 165.898193359375 5002.982421875 165.9112548828125 6428.52685546875 172.61721801757812 3420.8271484375 178.8734893798828 4145.107421875 184.31202697753906 3805.99169921875 186.55979919433594 3299.586669921875 202.39907836914062 3458.477294921875 203.11854553222656 3540.162353515625 204.77932739257812 4406.275390625 246.06243896484375 4445.501953125 273.9190673828125 4028.2841796875 340.6470947265625 6815.865234375 344.5361633300781 5166.98779296875 345.28533935546875 6267.43505859375 345.823974609375 3601.175048828125 348.95098876953125 4779.7841796875 352.9098815917969 6005.83984375 355.2644348144531 43162.36328125 357.4378662109375 3684.28076171875 363.2542419433594 4438.28857421875 366.1949462890625 3706.742919921875 371.25872802734375 16909.375 373.1563415527344 8297.443359375 373.1996154785156 11090.1552734375 373.2193298339844 10246.744140625 373.2748107910156 496726.4375 373.33819580078125 13313.7255859375 373.3706359863281 12393.4931640625 373.4161682128906 9067.640625 373.44744873046875 6329.17138671875 373.87322998046875 3669.054443359375 373.9195556640625 4232.3564453125 376.9638671875 4049.915283203125 382.7785339355469 3503.306884765625 390.4779357910156 4031.060546875 391.162841796875 6189.6220703125 391.2061767578125 8944.294921875 391.2271423339844 11175.30078125 391.28546142578125 447664.375 391.353759765625 10776.2890625 391.3870544433594 10189.078125 392.2886657714844 39638.44140625 394.90020751953125 4766.83447265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677207 PEPMASS=783.576111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/UrsodeoxycholicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=UrsodeoxycholicAcid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N PUBMED=31401.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677207 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677207 SCANS=1527 210.0478515625 3128.691162109375 213.50938415527344 3562.89453125 227.21192932128906 3872.2890625 248.0897979736328 3424.989990234375 253.07537841796875 3682.37646484375 263.7807312011719 4481.966796875 271.0832824707031 3379.767822265625 281.07879638671875 3868.53515625 300.6472473144531 4041.824951171875 301.64508056640625 3677.502685546875 340.6534118652344 6001.5673828125 344.5293273925781 6300.35595703125 352.9095458984375 7776.2626953125 374.136474609375 3867.1796875 389.247314453125 3623.982177734375 393.3668518066406 3800.9609375 468.94110107421875 5117.10302734375 480.3451843261719 10571.455078125 575.9249267578125 3768.149169921875 642.0386352539062 4137.826171875 663.5845336914062 17447.37890625 663.6951904296875 8045.408203125 675.2717895507812 11592.0771484375 691.7025756835938 6679.17919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677208 PEPMASS=101.060204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677208 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677208 SCANS=831 55.741111755371094 3764.59912109375 58.59004211425781 4647.33154296875 58.59377670288086 3581.571044921875 58.60783386230469 2615.66552734375 58.612064361572266 5690.86669921875 58.6329460144043 4148.51123046875 58.638301849365234 3437.914794921875 61.636329650878906 3477.283447265625 62.61789321899414 3187.58984375 73.75257110595703 3975.401611328125 73.75750732421875 5205.09521484375 73.767333984375 7414.91552734375 73.77605438232422 4616.97802734375 73.78746795654297 3121.025146484375 73.81190490722656 3989.42138671875 75.25244140625 4011.484375 75.266845703125 3885.571533203125 76.51779174804688 2669.026611328125 76.6827163696289 3121.51806640625 87.31050872802734 3254.58642578125 93.2154769897461 3213.455322265625 93.55244445800781 3223.904296875 96.25566101074219 2965.888671875 99.5074462890625 3553.264404296875 100.18830871582031 4939.00830078125 100.28457641601562 3955.353759765625 104.0360336303711 3310.437744140625 105.88128662109375 3302.166259765625 109.90055847167969 2969.532470703125 113.70311737060547 3007.897705078125 113.94473266601562 2955.192626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677209 PEPMASS=225.108658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_PLASMA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677209 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677209 SCANS=836 53.15855026245117 3678.9541015625 56.44557571411133 4049.40478515625 58.54892349243164 4087.759033203125 58.550132751464844 4109.56005859375 58.56136703491211 4587.64306640625 58.56504821777344 7174.52294921875 58.57063293457031 5200.05712890625 58.59176254272461 4449.087890625 58.600624084472656 3648.83544921875 58.60219955444336 3177.25390625 64.07255554199219 2968.7734375 64.67766571044922 3487.126708984375 73.73165130615234 3137.203369140625 73.74083709716797 4502.509765625 73.75292205810547 6101.69384765625 73.7624740600586 5183.21337890625 75.21902465820312 4243.3408203125 75.22313690185547 4085.632568359375 75.25674438476562 3753.7802734375 75.27591705322266 5307.2158203125 85.39742279052734 3143.22802734375 88.8506088256836 3523.677734375 97.23299407958984 3402.81591796875 101.64800262451172 3726.926025390625 102.70933532714844 3897.766357421875 106.12838745117188 3182.760986328125 112.8028335571289 3538.13330078125 116.7052230834961 3627.262451171875 119.90174865722656 3724.812255859375 124.58622741699219 3798.33349609375 130.47457885742188 4248.4091796875 139.86160278320312 5219.51953125 145.3563995361328 3853.707275390625 145.4009246826172 3454.08740234375 165.94277954101562 7972.5556640625 165.96395874023438 3564.13427734375 165.9787139892578 6044.4150390625 165.99017333984375 6759.67236328125 166.00411987304688 5592.83447265625 166.0149688720703 3559.04931640625 172.87425231933594 3633.744140625 198.71136474609375 5243.1982421875 200.0327911376953 3284.80517578125 208.9042510986328 4143.78466796875 208.99485778808594 5398.39404296875 222.49952697753906 3988.573974609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677210 PEPMASS=101.060165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_PLASMA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677210 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677210 SCANS=854 50.05065155029297 2635.218505859375 50.591129302978516 2906.98583984375 50.70560836791992 3254.375 51.240928649902344 2606.9404296875 56.75822448730469 2760.09423828125 58.604061126708984 4448.1005859375 58.61483383178711 3622.322998046875 58.61844253540039 5890.65771484375 58.636043548583984 3801.935302734375 58.63753128051758 4040.602783203125 58.642295837402344 3311.45458984375 58.66486740112305 2723.63427734375 58.670318603515625 3015.88525390625 58.68648147583008 2819.4599609375 62.22591781616211 2746.5771484375 64.62409973144531 2713.327880859375 65.51095581054688 3431.989501953125 70.8667984008789 3446.72021484375 73.07952880859375 2737.284912109375 73.70767211914062 5168.96826171875 73.71429443359375 4604.6708984375 73.71925354003906 4378.02587890625 73.7314224243164 5808.708984375 75.28955078125 3303.59375 75.30165100097656 4256.84375 75.33624267578125 3369.90234375 78.62867736816406 3260.09033203125 80.09172821044922 2826.52099609375 81.23908996582031 3054.732666015625 82.01068115234375 3166.783203125 84.3539810180664 3198.745849609375 100.22952270507812 4021.121337890625 100.23387908935547 3885.06396484375 100.32257843017578 3179.119140625 110.68560791015625 3003.88818359375 112.07978057861328 2898.34130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677211 PEPMASS=101.060181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677211 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677211 SCANS=1031 50.6012077331543 3027.830810546875 50.76728439331055 3378.524169921875 51.86826705932617 2597.627197265625 52.732303619384766 2869.266357421875 58.64522171020508 3651.32861328125 58.64799118041992 3405.917236328125 58.65299987792969 3822.88037109375 58.65872573852539 7393.0458984375 58.66355514526367 3262.47216796875 58.678531646728516 3103.420166015625 58.684024810791016 3681.1826171875 58.6894416809082 3990.243408203125 58.70392990112305 3485.107666015625 58.75341033935547 3265.497314453125 58.781280517578125 2769.081298828125 68.06072998046875 3043.1513671875 73.79883575439453 3782.254150390625 73.80551147460938 5797.27978515625 73.81365203857422 5267.9072265625 73.81822967529297 4861.89599609375 73.83039855957031 4825.080078125 75.33177185058594 3653.04541015625 75.34111022949219 4063.42626953125 75.37139129638672 3443.03857421875 75.40823364257812 3259.087890625 75.78392028808594 2860.61279296875 77.975341796875 2937.3876953125 90.86956024169922 2757.2001953125 91.26713562011719 3672.14013671875 100.28520965576172 2918.414794921875 100.29399108886719 3552.2958984375 100.37258911132812 4754.5703125 101.00366973876953 3593.426513671875 102.57633209228516 3099.671875 108.7397232055664 3193.361083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677212 PEPMASS=225.108826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_URINA_NEG_1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677212 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677212 SCANS=1030 50.01904296875 2975.6083984375 51.74293899536133 3737.001220703125 56.347354888916016 3737.515380859375 58.63926315307617 4301.03466796875 58.651283264160156 5202.64111328125 58.66019058227539 3744.810302734375 58.664039611816406 6638.61669921875 58.67893600463867 4970.1142578125 58.707115173339844 4902.68505859375 58.71516799926758 3939.37841796875 59.14313888549805 3279.3623046875 63.330081939697266 3337.943603515625 71.38855743408203 4057.8984375 73.78813171386719 4050.16845703125 73.7911376953125 4115.99853515625 73.80040740966797 5914.99267578125 73.80699157714844 6663.693359375 75.3328628540039 5389.04248046875 75.34456634521484 3790.409912109375 75.36414337158203 3175.119384765625 75.37200927734375 3076.9306640625 78.33560180664062 3700.873779296875 91.6027603149414 4228.5107421875 93.6432113647461 3406.846923828125 100.38208770751953 2987.513916015625 101.06033325195312 17111.693359375 109.7170181274414 3887.395751953125 110.49970245361328 3910.21435546875 116.86243438720703 3224.514404296875 117.8699722290039 3669.242431640625 126.41797637939453 3648.44140625 142.1973114013672 3625.9443359375 147.9130401611328 3985.97021484375 149.3534393310547 5648.482421875 151.81149291992188 3596.9033203125 166.04202270507812 8167.7958984375 166.0655517578125 13677.5390625 166.08169555664062 4915.705078125 172.85049438476562 3811.48046875 193.26622009277344 3527.260986328125 198.7769775390625 5996.71923828125 209.23423767089844 4244.2939453125 209.2934112548828 4114.61962890625 209.48460388183594 3786.161865234375 228.36021423339844 4071.684814453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677213 PEPMASS=101.060196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/ValericAcid_URINA_NEG_2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ValericAcid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCCCC(=O)O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=7991.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677213 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677213 SCANS=1030 50.076812744140625 3383.725341796875 58.97710418701172 3933.5322265625 58.98061752319336 2523.311279296875 58.99357223510742 5516.4638671875 59.001224517822266 5093.45947265625 59.044307708740234 3689.096923828125 60.36842346191406 3242.829345703125 63.10822677612305 3093.570556640625 68.35991668701172 3115.607177734375 72.33209991455078 3126.82958984375 73.78328704833984 3845.1708984375 73.79145050048828 4538.60546875 73.80180358886719 6775.82763671875 73.81193542480469 5973.10546875 73.81644439697266 5164.14404296875 75.74808502197266 5874.5234375 75.76824951171875 3881.042724609375 75.79360961914062 3903.870849609375 75.81712341308594 3273.64208984375 76.00657653808594 3190.715087890625 80.54886627197266 2820.305908203125 89.9618148803711 3364.3603515625 91.43531036376953 3122.612548828125 96.9256362915039 3845.099365234375 99.30233764648438 3257.306396484375 100.87115478515625 4631.19482421875 100.94780731201172 3568.256103515625 101.06034851074219 8357.62109375 111.61444854736328 3393.816162109375 112.88975524902344 3054.852783203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677214 PEPMASS=167.035187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/VanillicAcid_plasma_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_benzoic_acid_Vanillic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C(=O)O)O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=8468.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677214 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677214 SCANS=356 52.49464797973633 2865.47412109375 53.15668487548828 2926.169677734375 54.24837112426758 2947.9853515625 54.440818786621094 3033.287841796875 56.628414154052734 3556.203857421875 56.640174865722656 5979.17529296875 56.64359664916992 4456.64404296875 56.65224075317383 10587.59765625 56.65947723388672 5835.21826171875 56.661705017089844 4508.65576171875 56.66811752319336 3794.52294921875 56.67606735229492 3467.939453125 56.679229736328125 3571.661376953125 56.68111038208008 3868.80908203125 56.68394088745117 4402.42578125 56.701175689697266 2757.870361328125 56.70299530029297 4069.75439453125 56.71931457519531 4132.59423828125 57.871421813964844 2509.2724609375 61.1346549987793 2811.33349609375 68.45295715332031 2900.06396484375 68.72756958007812 3086.014404296875 70.4138412475586 3867.530029296875 71.60708618164062 2657.93212890625 72.74567413330078 4126.92578125 72.75006866455078 3946.6123046875 72.76229095458984 4881.7802734375 72.76731872558594 5043.1689453125 72.77723693847656 4796.79248046875 72.80265045166016 4247.89208984375 72.81482696533203 3465.798095703125 72.83748626708984 4008.78564453125 72.8526382446289 2615.334228515625 72.8548583984375 3319.7529296875 81.03529357910156 12068.6396484375 85.0461196899414 4863.9677734375 91.01949310302734 36152.3359375 96.87094116210938 5258.13525390625 96.87898254394531 5349.3359375 96.88909912109375 4495.294921875 96.92882537841797 4128.927734375 108.02230072021484 777540.625 109.43814086914062 3650.281005859375 120.15215301513672 3276.80224609375 122.96221160888672 5446.22265625 122.96533966064453 10113.552734375 122.99456024169922 11954.646484375 122.99853515625 13757.0009765625 123.00297546386719 14522.2236328125 123.00666809082031 15448.6923828125 123.01095581054688 17847.068359375 123.01551818847656 14648.283203125 123.01905059814453 27760.9296875 123.02349090576172 19730.8203125 123.0273208618164 24598.15234375 123.03162384033203 16055.1298828125 123.03632354736328 27408.849609375 123.04578399658203 4001421.5 123.06045532226562 25037.455078125 123.06461334228516 19767.16796875 123.06855773925781 26229.86328125 123.0731430053711 15685.5888671875 123.07682037353516 20493.005859375 123.08123016357422 15103.1376953125 123.08512878417969 15709.3515625 123.0894546508789 14781.13671875 123.09333038330078 12789.13671875 123.12679290771484 5576.32373046875 123.13057708740234 8913.7724609375 123.13493347167969 5111.81640625 123.1387939453125 8830.5576171875 135.30125427246094 3390.724853515625 135.3490753173828 3495.92626953125 151.5612030029297 3127.3310546875 151.87274169921875 3975.434326171875 151.87908935546875 3344.96923828125 151.88987731933594 5432.3251953125 151.90138244628906 6389.69970703125 151.91212463378906 4837.85791015625 151.91773986816406 5723.05322265625 151.9227294921875 5168.6376953125 151.9293212890625 6712.31298828125 151.93357849121094 5670.1328125 151.9407196044922 7677.82568359375 151.94586181640625 8247.919921875 151.95208740234375 7886.2099609375 151.95663452148438 9209.849609375 151.96372985839844 13038.0078125 151.9749298095703 16896.53515625 151.9862518310547 16805.87890625 152.01205444335938 3201328.25 152.03404235839844 14836.0009765625 152.0426483154297 16915.15625 152.05380249023438 14191.51171875 152.06497192382812 11674.556640625 152.06907653808594 8454.822265625 152.07594299316406 8686.3408203125 152.08091735839844 6976.9345703125 152.08743286132812 7120.0078125 152.09312438964844 6463.04833984375 152.0978546142578 5606.2333984375 152.10501098632812 6646.046875 152.1161651611328 6499.81298828125 152.12754821777344 5611.33935546875 152.13308715820312 5398.75146484375 152.14041137695312 3952.7177734375 152.15599060058594 5343.95751953125 154.2065887451172 3527.22412109375 157.1914825439453 3484.62451171875 166.78915405273438 3195.16162109375 166.7976531982422 4895.50390625 166.8056182861328 4111.42333984375 166.8175811767578 5688.16845703125 166.82980346679688 4811.66943359375 166.83749389648438 6122.68017578125 166.8631134033203 7830.458984375 166.87074279785156 4948.3076171875 166.88246154785156 11385.662109375 166.89553833007812 8865.2939453125 166.90829467773438 10999.7958984375 166.9169158935547 7748.6318359375 166.9235076904297 7900.1318359375 166.9360809326172 9731.55078125 166.94219970703125 10858.7314453125 166.9500732421875 10457.4111328125 166.96141052246094 14747.22265625 166.974609375 16615.6953125 166.98167419433594 17225.015625 166.99365234375 28860.287109375 167.00665283203125 29867.611328125 167.01280212402344 15017.466796875 167.0355224609375 5184062.5 167.05972290039062 28044.98828125 167.07192993164062 26204.365234375 167.0846405029297 21703.974609375 167.097412109375 16942.576171875 167.1052703857422 14673.0 167.11181640625 11498.1728515625 167.12396240234375 13587.201171875 167.1374053955078 10897.0712890625 167.144775390625 8038.04443359375 167.15670776367188 9474.1904296875 167.16554260253906 6517.25439453125 167.17031860351562 7033.025390625 167.1776885986328 6141.263671875 167.18331909179688 6803.41015625 167.196533203125 7507.06640625 167.2095947265625 6831.51416015625 167.2153778076172 6351.81005859375 167.22857666015625 8615.291015625 167.2403564453125 6154.52294921875 167.24835205078125 6847.10791015625 167.26039123535156 3428.579345703125 167.267578125 4476.27880859375 167.28695678710938 4124.4287109375 167.29454040527344 4003.223876953125 167.3265838623047 4125.66064453125 173.01718139648438 3689.8642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677215 PEPMASS=167.035233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/VanillicAcid_urina_neg_CID.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_hydroxy_benzoic_acid_Vanillic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=C(C=CC(=C1)C(=O)O)O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=8468.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677215 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677215 SCANS=383 55.60344314575195 4096.578125 55.60624313354492 8295.0615234375 55.618473052978516 6647.6865234375 55.62303161621094 8653.2783203125 55.62797164916992 3918.72900390625 55.637359619140625 5465.47021484375 55.63936996459961 5570.3193359375 55.64178466796875 4032.185791015625 55.64552688598633 3408.879638671875 55.65206527709961 5057.169921875 55.65455627441406 4906.25634765625 55.65753936767578 2682.34326171875 55.66400146484375 6644.45263671875 55.67228698730469 3716.711669921875 55.67631530761719 3252.831787109375 55.68486785888672 3560.3974609375 58.11970138549805 3039.206298828125 59.771305084228516 2509.88037109375 59.83747100830078 3278.37744140625 61.863216400146484 2874.705810546875 65.41407012939453 3185.961181640625 65.57747650146484 3447.855712890625 71.41625213623047 4076.708984375 71.42069244384766 3433.483642578125 71.4378662109375 6163.9609375 71.488037109375 3857.176025390625 71.50321197509766 4160.28076171875 76.07160949707031 2741.23095703125 77.90766906738281 2900.363525390625 80.05709838867188 3123.26220703125 81.03520965576172 17821.541015625 82.1079330444336 3175.22314453125 85.13158416748047 5454.14013671875 91.01948547363281 53139.1640625 92.01400756835938 3847.432861328125 92.56387329101562 2868.8115234375 94.02403259277344 2850.22509765625 94.57595825195312 2591.5654296875 94.89530181884766 3090.731689453125 95.08529663085938 3321.073974609375 95.1034927368164 5738.4970703125 95.19093322753906 3217.131103515625 97.8115005493164 2953.67822265625 108.00732421875 4861.52392578125 108.0223388671875 960083.0625 108.0383529663086 3613.881591796875 108.04460144042969 4689.03662109375 108.0483169555664 5173.79296875 109.03005981445312 7368.15283203125 110.84381866455078 2979.779541015625 120.76527404785156 3351.054443359375 122.9169921875 3410.09033203125 122.92001342773438 6804.99365234375 122.93344116210938 4156.89501953125 122.93659973144531 9543.03515625 122.94133758544922 3838.933837890625 122.9448013305664 7750.6494140625 122.97008514404297 9345.9248046875 122.97361755371094 10076.689453125 122.9778823852539 12623.1279296875 122.98245239257812 8190.34619140625 122.98611450195312 14164.8505859375 122.99053192138672 10041.5703125 122.994384765625 14735.20703125 122.99879455566406 15777.943359375 123.00255584716797 17438.1015625 123.00685119628906 17794.35546875 123.0112533569336 18226.630859375 123.01493835449219 25584.78515625 123.01931762695312 22211.61328125 123.02339172363281 25359.306640625 123.02749633789062 31906.255859375 123.03158569335938 26639.220703125 123.03572082519531 42986.0859375 123.04579162597656 4692414.0 123.06016540527344 21650.087890625 123.06488037109375 23788.779296875 123.06861114501953 25643.93359375 123.0727310180664 26712.65234375 123.07710266113281 19297.015625 123.08103942871094 21082.474609375 123.08519744873047 17932.88671875 123.08931732177734 15868.2470703125 123.09368133544922 13588.4208984375 123.09747314453125 15190.3154296875 123.10616302490234 9181.3681640625 123.10982513427734 12330.6748046875 123.11424255371094 9487.10546875 123.11814880371094 11049.5400390625 123.12254333496094 9578.2666015625 123.12635803222656 9058.3447265625 123.14754486083984 6013.09814453125 123.15106201171875 8202.3837890625 123.2829818725586 3775.9931640625 132.8217315673828 5751.1171875 132.9062042236328 3184.833251953125 146.23410034179688 3386.87548828125 146.5652313232422 3227.131591796875 151.86163330078125 5539.13525390625 151.8728790283203 4870.46533203125 151.88954162597656 5726.447265625 151.89596557617188 5306.51318359375 151.9068603515625 6490.84326171875 151.9180145263672 7727.12841796875 151.92950439453125 8958.408203125 151.9400634765625 7936.3759765625 151.94647216796875 11394.12890625 151.950439453125 9722.552734375 151.9576873779297 12515.9814453125 151.96182250976562 10545.07421875 151.96896362304688 15503.4638671875 151.97329711914062 13728.544921875 151.98001098632812 18045.931640625 151.98599243164062 20544.560546875 152.01206970214844 3731962.75 152.03176879882812 11244.58203125 152.03665161132812 16651.578125 152.04168701171875 16700.9453125 152.0480194091797 18650.55078125 152.05921936035156 14728.5458984375 152.06500244140625 12543.6396484375 152.07601928710938 9893.84765625 152.08164978027344 10153.853515625 152.0878448486328 9072.1572265625 152.09921264648438 8937.5986328125 152.10348510742188 6358.19287109375 152.10914611816406 5719.99267578125 152.11593627929688 6378.00146484375 152.12255859375 6661.6689453125 152.13311767578125 5876.05615234375 152.13851928710938 4768.34521484375 152.1435546875 3884.48193359375 152.14918518066406 3788.6865234375 152.1559600830078 4882.27685546875 152.16697692871094 3397.303955078125 152.17230224609375 3689.6279296875 152.20716857910156 4576.5830078125 152.21202087402344 2913.25146484375 166.9674835205078 4919.66455078125 166.9750213623047 4523.60107421875 166.98721313476562 6641.15576171875 167.00096130371094 6386.2451171875 167.0126953125 8512.5595703125 167.03561401367188 1563560.0 167.06573486328125 7712.4892578125 167.0782012939453 7247.18017578125 167.08885192871094 4110.0576171875 167.09829711914062 5875.86767578125 174.25881958007812 2942.261474609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677216 PEPMASS=174.055878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_methyl_1H_indole_4_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_methyl_1H_indole_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1C=CC2=C(C=CC=C21)C(=O)O INCHI=InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13) INCHIAUX=FUPJJUHCLDXVGX-UHFFFAOYSA-N PUBMED=14987287.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677216 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677216 SCANS=918 55.957923889160156 5238.0078125 55.96739196777344 9466.4658203125 55.97056579589844 12274.9990234375 55.973899841308594 22268.427734375 55.97581100463867 13881.44921875 55.97948455810547 16883.8984375 55.98143768310547 17202.91796875 55.98603057861328 34798.3515625 55.9899787902832 9434.0068359375 55.993064880371094 22279.09375 55.995208740234375 12794.541015625 55.99781036376953 19041.30859375 56.00053405761719 21845.580078125 56.0031852722168 13913.861328125 56.00605392456055 8139.68408203125 56.00869369506836 15159.0849609375 56.01160430908203 24580.59375 56.013092041015625 19236.724609375 56.01715087890625 13753.8486328125 56.021934509277344 18109.53125 56.02983474731445 22721.43359375 56.033477783203125 18875.62890625 56.03541946411133 8562.6884765625 56.03932189941406 9929.306640625 56.04253005981445 17327.791015625 56.05574035644531 12396.564453125 56.061973571777344 8870.376953125 56.068424224853516 12715.25390625 56.07194900512695 8241.3642578125 56.073692321777344 7685.85009765625 56.08041000366211 11157.2978515625 56.084110260009766 5138.32666015625 56.08625793457031 5662.126953125 56.11033630371094 4973.5654296875 66.51778411865234 4627.62939453125 71.88385772705078 5341.0390625 71.89222717285156 12522.7919921875 71.89640808105469 6602.02978515625 71.90007019042969 14196.0068359375 71.90692901611328 14772.501953125 71.9100112915039 18852.79296875 71.91773986816406 14174.177734375 71.9198989868164 13384.0068359375 71.92444610595703 12175.7216796875 71.93730163574219 10506.029296875 71.94489288330078 15077.3046875 71.9522476196289 9931.5380859375 71.95821380615234 14783.9970703125 71.9637451171875 5594.83984375 71.96636962890625 7864.8369140625 71.97036743164062 7535.595703125 71.97541809082031 15720.48046875 71.98438262939453 9400.44140625 71.99223327636719 9366.6669921875 72.00306701660156 6520.96533203125 72.0089340209961 7019.88330078125 72.02001190185547 7089.3994140625 72.0257339477539 4325.611328125 72.02747344970703 4377.84228515625 81.66951751708984 4866.55224609375 85.23918151855469 7211.17431640625 85.25309753417969 11991.11328125 85.26524353027344 6250.98388671875 86.88217163085938 5984.1279296875 87.07035827636719 5146.60205078125 95.23263549804688 8618.33203125 95.70952606201172 6372.40966796875 95.73095703125 12267.2998046875 95.73695373535156 12597.29296875 95.747314453125 9345.6064453125 95.75180053710938 4458.4765625 95.7572250366211 7398.373046875 95.77177429199219 10490.7578125 95.78822326660156 13050.4736328125 95.80519104003906 8519.0986328125 95.83287048339844 7792.0341796875 95.92931365966797 7207.00244140625 98.67272186279297 5087.265625 100.27721405029297 4996.4921875 130.06617736816406 234905.8125 131.23678588867188 7186.7939453125 133.7001495361328 9911.1513671875 133.71031188964844 8581.1982421875 133.7527618408203 7987.06494140625 133.78843688964844 6951.0537109375 133.80197143554688 6252.66064453125 133.8190460205078 10292.7724609375 133.86651611328125 6242.06982421875 166.07400512695312 5838.34130859375 166.3853759765625 6614.01708984375 171.97056579589844 5653.80615234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677217 PEPMASS=371.100372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_methyl_1H_indole_4_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_methyl_1H_indole_4_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1C=CC2=C(C=CC=C21)C(=O)O INCHI=InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13) INCHIAUX=FUPJJUHCLDXVGX-UHFFFAOYSA-N PUBMED=14987287.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677217 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677217 SCANS=903 90.84645080566406 5107.82763671875 91.38046264648438 4942.943359375 95.89320373535156 6578.712890625 95.90702819824219 5952.3310546875 95.91468811035156 17498.58203125 95.92231750488281 8123.22900390625 95.92923736572266 7163.6630859375 95.93955993652344 10237.2919921875 95.94561004638672 9267.2626953125 95.96000671386719 5978.68798828125 95.97452545166016 9184.083984375 95.9833755493164 7843.541015625 96.00282287597656 13607.65625 96.01085662841797 10989.283203125 96.02992248535156 10165.638671875 96.03765106201172 6228.8857421875 96.05542755126953 6242.482421875 100.74085998535156 5005.4169921875 102.69380187988281 7487.9697265625 131.2317657470703 9807.23828125 133.91819763183594 6628.04833984375 133.95216369628906 10310.619140625 133.9626922607422 10567.9296875 133.9961700439453 12705.3837890625 134.05535888671875 13049.966796875 137.506591796875 5770.64208984375 166.43490600585938 4639.1796875 174.05581665039062 24716.736328125 185.03260803222656 4586.4609375 189.42977905273438 5056.71728515625 191.25418090820312 6134.87255859375 192.30258178710938 8076.439453125 198.6860809326172 8322.8935546875 199.46238708496094 12123.4248046875 200.07962036132812 4249.708984375 200.09884643554688 13189.724609375 200.1231689453125 5658.5 200.13803100585938 8035.12109375 200.15829467773438 12169.5361328125 200.18386840820312 5720.40869140625 200.21914672851562 9093.9521484375 200.2642822265625 10657.6142578125 200.3035888671875 8183.06689453125 200.31629943847656 6300.580078125 200.3487091064453 9980.6240234375 205.40957641601562 7771.31689453125 209.1077880859375 5279.12255859375 215.07272338867188 5322.169921875 259.9719543457031 9243.078125 271.17608642578125 14940.876953125 279.06219482421875 4396.36328125 279.0743103027344 4119.78564453125 283.8641662597656 17608.107421875 330.7276916503906 8086.58544921875 330.91253662109375 8595.4287109375 331.0678405761719 6913.72265625 339.55169677734375 15869.4580078125 341.0013427734375 38124.90625 354.19049072265625 15206.5517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677218 PEPMASS=371.101349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_methyl_1H_indole_4_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_methyl_1H_indole_4_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1C=CC2=C(C=CC=C21)C(=O)O INCHI=InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13) INCHIAUX=FUPJJUHCLDXVGX-UHFFFAOYSA-N PUBMED=14987287.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677218 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677218 SCANS=907 93.83271789550781 5207.1259765625 95.79187774658203 6846.41064453125 95.81367492675781 16699.861328125 95.82003784179688 15715.68359375 95.8329849243164 13153.7021484375 95.84127044677734 6384.4423828125 95.85424041748047 11311.294921875 95.86105346679688 11080.421875 95.87477111816406 12161.248046875 95.88874053955078 11041.8740234375 95.90559387207031 5414.63330078125 95.91515350341797 5311.580078125 95.92320251464844 8783.50390625 95.96115112304688 6467.8369140625 96.54179382324219 4887.33251953125 122.90705871582031 5641.9609375 133.80984497070312 7059.40283203125 133.8207244873047 11735.1181640625 133.84271240234375 8694.0595703125 133.86541748046875 12864.3173828125 133.8774871826172 7204.1396484375 133.8876190185547 8768.923828125 133.9098663330078 6200.4287109375 133.9196319580078 5642.0498046875 133.9630584716797 6392.48779296875 133.97879028320312 6020.962890625 134.008544921875 5552.8681640625 145.17881774902344 5262.37109375 147.22923278808594 5240.5166015625 150.42901611328125 4794.142578125 163.84112548828125 5424.64501953125 166.4068145751953 7670.59375 173.576904296875 5038.712890625 174.0557861328125 13163.1767578125 175.78857421875 4808.80810546875 187.29734802246094 4812.19140625 199.41542053222656 12102.892578125 199.8844451904297 12121.9462890625 199.90057373046875 7519.1923828125 199.96437072753906 14229.3173828125 199.98658752441406 8700.142578125 200.0264434814453 8968.2490234375 200.0493927001953 6153.04248046875 200.06991577148438 6001.0595703125 200.10694885253906 10501.7412109375 200.15008544921875 9593.921875 200.2316131591797 7943.47021484375 205.4415283203125 4488.6630859375 205.45277404785156 5541.3642578125 258.1383056640625 6298.30029296875 259.9937744140625 8028.24658203125 260.0115661621094 7966.1279296875 271.217529296875 8259.4970703125 280.6878967285156 5840.361328125 283.8640441894531 18341.5546875 307.4892578125 5939.3994140625 319.6104431152344 4996.802734375 330.5352478027344 10093.783203125 330.5753479003906 6612.57275390625 330.6639404296875 7317.408203125 330.7577209472656 5971.77734375 339.60711669921875 9986.375 340.8719787597656 32249.41796875 340.9126892089844 9417.8515625 354.2447814941406 15602.1826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677219 PEPMASS=174.056396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_methyl_1H_indole_4_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_methyl_1H_indole_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1C=CC2=C(C=CC=C21)C(=O)O INCHI=InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13) INCHIAUX=FUPJJUHCLDXVGX-UHFFFAOYSA-N PUBMED=14987287.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677219 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677219 SCANS=971 55.860469818115234 11693.96484375 55.862266540527344 11678.6708984375 55.8655891418457 14873.4296875 55.867759704589844 9873.4541015625 55.872623443603516 12435.255859375 55.87513732910156 27826.134765625 55.87733840942383 28559.74609375 55.87989044189453 13916.59375 55.883941650390625 10059.5322265625 55.88804244995117 20563.33203125 55.89220428466797 27970.794921875 55.89678955078125 25217.892578125 55.89987564086914 11046.0732421875 55.90254592895508 17155.51953125 55.90531539916992 14385.158203125 55.91243362426758 6154.2978515625 55.91731643676758 26223.365234375 55.921470642089844 19804.158203125 55.925506591796875 10102.859375 55.928680419921875 23144.98828125 55.93599319458008 11864.1611328125 55.940956115722656 23032.99609375 55.94388198852539 7059.052734375 55.948280334472656 14830.2841796875 55.953216552734375 8206.7783203125 55.95534133911133 6683.3564453125 55.95905685424805 7334.85546875 55.961116790771484 7659.0439453125 55.96348190307617 8416.919921875 55.9670295715332 10288.447265625 55.973514556884766 7386.67431640625 55.97593307495117 5608.10498046875 55.987430572509766 7648.4716796875 55.990970611572266 6743.7294921875 55.998512268066406 5551.3955078125 56.01264953613281 6049.5546875 60.52262878417969 4714.58935546875 62.252140045166016 6058.646484375 71.74934387207031 9682.708984375 71.76248168945312 7292.890625 71.7668228149414 16633.208984375 71.76839447021484 17648.919921875 71.77669525146484 8397.7451171875 71.78390502929688 19461.078125 71.7905502319336 17282.310546875 71.7969741821289 11065.8134765625 71.80235290527344 14039.638671875 71.80756378173828 6794.52978515625 71.81693267822266 10938.859375 71.82083129882812 8631.2724609375 71.82547760009766 19749.373046875 71.83740997314453 8153.22607421875 71.84415435791016 14294.1748046875 71.8548583984375 9061.5283203125 71.85857391357422 6705.3564453125 71.8635025024414 6483.671875 71.88470458984375 8548.1396484375 71.9059829711914 5781.46826171875 72.18829345703125 5225.763671875 84.1091537475586 5512.140625 85.16539764404297 13635.951171875 86.31591796875 4603.48193359375 87.81432342529297 4361.47119140625 88.70816802978516 4413.59765625 95.38675689697266 5040.69775390625 95.5188980102539 5232.013671875 95.54164123535156 10358.001953125 95.54598236083984 6450.75146484375 95.55281829833984 7269.0234375 95.56869506835938 16940.779296875 95.57841491699219 6255.49853515625 95.6060562133789 7427.4716796875 95.61386108398438 10421.2001953125 95.6283950805664 12434.5380859375 95.64191436767578 6908.3564453125 95.64664459228516 6956.1962890625 95.6614990234375 6369.86181640625 95.67337799072266 7845.7138671875 95.68871307373047 8294.759765625 95.71617126464844 10147.3740234375 102.72505187988281 6469.49755859375 107.35417938232422 5045.33349609375 129.26881408691406 4917.53515625 130.0665740966797 280096.34375 131.27085876464844 9824.482421875 133.4320068359375 6585.068359375 133.44781494140625 5715.78125 133.47630310058594 12850.8173828125 133.53121948242188 10006.30078125 133.55247497558594 6847.45166015625 133.5858917236328 12174.6630859375 133.6309814453125 5966.8115234375 134.94253540039062 4905.93994140625 148.6116943359375 4720.193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677220 PEPMASS=174.056351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_methyl_1H_indole_4_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_methyl_1H_indole_4_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CN1C=CC2=C(C=CC=C21)C(=O)O INCHI=InChI=1S/C10H9NO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3,(H,12,13) INCHIAUX=FUPJJUHCLDXVGX-UHFFFAOYSA-N PUBMED=14987287.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677220 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677220 SCANS=985 55.8184700012207 8672.875 55.822513580322266 5991.638671875 55.82780075073242 13338.2412109375 55.830711364746094 26393.673828125 55.8341178894043 17378.9375 55.837486267089844 9863.556640625 55.84027099609375 22949.408203125 55.84250259399414 34180.20703125 55.846336364746094 22931.908203125 55.850494384765625 14635.681640625 55.85590362548828 13333.8427734375 55.85857009887695 22202.224609375 55.86115646362305 25952.626953125 55.863990783691406 26394.32421875 55.866912841796875 12118.1015625 55.86954116821289 12039.69140625 55.87277603149414 14275.4482421875 55.87962341308594 16173.5869140625 55.885108947753906 20734.283203125 55.88909912109375 8796.138671875 55.89158630371094 8403.6298828125 55.89402770996094 18476.79296875 55.897674560546875 11452.4404296875 55.900901794433594 7671.44287109375 55.90310287475586 6213.36328125 55.90612030029297 22186.39453125 55.91034698486328 7300.16845703125 55.914554595947266 6859.19140625 55.91798400878906 18231.740234375 55.92605209350586 7635.9853515625 55.930110931396484 14313.0439453125 55.938087463378906 4879.2109375 55.94232177734375 7051.6708984375 55.9544677734375 7565.17041015625 62.59541702270508 5376.04052734375 62.76870346069336 4942.23486328125 71.31454467773438 5035.98388671875 71.70541381835938 11065.748046875 71.70973205566406 9352.111328125 71.7144546508789 6929.3564453125 71.71923828125 4992.71826171875 71.72225189208984 17761.634765625 71.72571563720703 12876.75390625 71.72789001464844 19219.478515625 71.73401641845703 7095.8505859375 71.74027252197266 13567.4912109375 71.74644470214844 16744.435546875 71.74919891357422 13335.767578125 71.757568359375 11409.22265625 71.76531219482422 12634.4658203125 71.77299499511719 6411.50048828125 71.77638244628906 8737.83203125 71.77986907958984 7588.14306640625 71.78456115722656 11807.5810546875 71.79288482666016 7373.94091796875 71.79714965820312 12692.18359375 71.81071472167969 8402.76953125 71.81475830078125 12078.3251953125 71.82813262939453 7112.5517578125 71.83183288574219 6983.29638671875 75.85713195800781 5013.75634765625 85.17711639404297 17110.974609375 86.54710388183594 5227.98046875 87.38052368164062 4244.07958984375 87.9781723022461 4802.71630859375 91.69050598144531 5266.2646484375 92.5429916381836 4695.03515625 95.45326232910156 4702.60986328125 95.46761322021484 5295.49755859375 95.48040771484375 11441.1572265625 95.48540496826172 12155.224609375 95.49507141113281 12269.810546875 95.50332641601562 6900.14013671875 95.5113296508789 16115.6298828125 95.51744842529297 10551.0322265625 95.53414154052734 8644.7158203125 95.5467300415039 9502.9736328125 95.57393646240234 6249.126953125 95.58059692382812 5951.27880859375 95.60749053955078 5240.8671875 95.615966796875 8479.015625 95.62250518798828 6695.50244140625 95.63164520263672 5303.001953125 95.64286804199219 7155.10400390625 99.59152221679688 4742.52587890625 99.82030487060547 4314.25390625 102.82329559326172 8212.0625 114.88365936279297 5834.3134765625 119.82947540283203 5147.240234375 126.65222930908203 5573.005859375 130.06655883789062 185747.90625 131.38827514648438 4749.34521484375 133.36325073242188 7591.58154296875 133.37464904785156 6925.70068359375 133.39511108398438 9766.060546875 133.42742919921875 8763.609375 133.45144653320312 6230.24365234375 133.46397399902344 7586.669921875 133.5082550048828 4714.48876953125 151.32003784179688 5341.9169921875 156.1275634765625 5915.43212890625 166.4088134765625 7413.53759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677221 PEPMASS=401.15033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677221 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677221 SCANS=1042 102.68490600585938 6858.6025390625 103.27137756347656 4590.11181640625 114.32536315917969 6034.90087890625 123.71334838867188 4906.94482421875 124.44083404541016 4808.041015625 131.2181854248047 9801.0859375 132.07342529296875 9415.1318359375 132.08348083496094 7164.04345703125 132.0919189453125 5038.58154296875 132.09950256347656 11203.7216796875 132.1158905029297 8830.0791015625 132.12840270996094 7418.84765625 132.13558959960938 5903.75341796875 132.1587371826172 10228.1337890625 132.16651916503906 7725.9033203125 132.20521545410156 4379.533203125 132.21127319335938 4954.982421875 132.2486572265625 7733.1328125 135.41799926757812 4642.12451171875 136.61676025390625 5693.35791015625 145.8383026123047 5703.8115234375 160.64810180664062 5636.34130859375 162.15589904785156 4649.703125 166.61517333984375 4882.50341796875 173.53558349609375 6999.65966796875 189.14344787597656 5611.90625 191.02210998535156 5247.24072265625 191.04965209960938 5035.61279296875 192.2824249267578 7945.505859375 197.272705078125 9222.818359375 197.29156494140625 12434.75390625 197.32708740234375 8240.0 197.35096740722656 8445.1787109375 197.37547302246094 14231.2861328125 197.43084716796875 10084.455078125 197.44223022460938 8728.6865234375 197.5127410888672 8837.7041015625 197.5263671875 7837.4677734375 197.5728759765625 7290.1484375 197.58863830566406 5976.68994140625 199.74771118164062 14205.3857421875 200.0711669921875 38855.82421875 215.42648315429688 4865.017578125 242.0348358154297 5373.40283203125 271.14862060546875 13631.09765625 273.6105651855469 7585.95068359375 278.14617919921875 5617.53369140625 283.86444091796875 14110.8583984375 321.0106506347656 5274.39794921875 326.1155700683594 5406.41357421875 326.2790222167969 5880.3798828125 340.0398254394531 11519.7421875 341.0836486816406 5087.380859375 341.1834716796875 34470.640625 341.25115966796875 7056.9921875 341.2865295410156 7809.4716796875 354.1553039550781 15282.95703125 384.5224304199219 5627.46142578125 410.7226257324219 5701.0869140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677222 PEPMASS=200.071503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677222 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677222 SCANS=1035 55.26112365722656 8571.2353515625 55.2639274597168 5801.4658203125 55.27046585083008 15613.103515625 55.272926330566406 25879.958984375 55.27604293823242 19421.0390625 55.27912139892578 7364.83740234375 55.283512115478516 35030.3828125 55.28987503051758 14031.5908203125 55.292171478271484 11084.6767578125 55.2953987121582 29286.5546875 55.298583984375 33967.3359375 55.30328369140625 4792.9736328125 55.305381774902344 22445.498046875 55.30941390991211 19730.92578125 55.31167984008789 16821.427734375 55.31325912475586 9252.267578125 55.31597900390625 12512.2900390625 55.322349548339844 21621.380859375 55.32537078857422 4264.09814453125 55.32648468017578 4232.95361328125 55.329986572265625 10967.6806640625 55.335147857666016 21535.849609375 55.3416748046875 13786.52734375 55.34396743774414 6267.78076171875 55.34762954711914 18900.595703125 55.35311508178711 9768.8671875 55.355918884277344 7896.2763671875 55.35953140258789 18049.57421875 55.37126922607422 11605.5712890625 55.37997055053711 5157.1337890625 55.38335418701172 8090.296875 55.39509963989258 7172.81494140625 59.64765930175781 5284.939453125 62.5388069152832 4781.38330078125 64.06878662109375 6060.35107421875 68.00720977783203 5637.7734375 69.21675872802734 4647.025390625 70.9802017211914 5267.05615234375 70.98886108398438 7920.48583984375 70.99359130859375 11258.6875 70.99817657470703 11793.8603515625 71.00527954101562 20667.28515625 71.01152801513672 8011.4296875 71.0164794921875 10084.263671875 71.02214813232422 23251.525390625 71.027099609375 11987.677734375 71.03565979003906 15316.9111328125 71.04218292236328 11980.4912109375 71.05178833007812 7159.93212890625 71.06151580810547 11336.533203125 71.06475067138672 9841.6279296875 71.07174682617188 8515.9619140625 71.08024597167969 15753.84375 71.08915710449219 8755.900390625 71.09400939941406 4851.60888671875 71.0976333618164 12360.3896484375 71.11604309082031 5987.0205078125 72.56071472167969 4759.45947265625 74.67047882080078 4743.70068359375 84.98648071289062 5108.744140625 85.30528259277344 12757.7275390625 85.8179931640625 4568.609375 94.502197265625 5608.15966796875 94.52685546875 10786.767578125 94.53030395507812 9613.1171875 94.54414367675781 13318.732421875 94.55342102050781 16394.16015625 94.56443786621094 5174.52734375 94.56927490234375 8944.85546875 94.57349395751953 11443.5927734375 94.58403778076172 10626.8134765625 94.61434936523438 7186.68798828125 94.61654663085938 6708.46728515625 94.64399719238281 6423.0166015625 94.64847564697266 6453.52978515625 94.66755676269531 4291.140625 94.6815414428711 5123.86865234375 101.38642883300781 4662.2216796875 116.05069732666016 32304.720703125 128.05014038085938 9436.96484375 131.9938201904297 5261.84033203125 132.0205535888672 6891.76171875 132.03709411621094 7703.51611328125 132.05502319335938 9453.7373046875 132.06324768066406 8043.72998046875 132.08847045898438 12306.3994140625 132.11973571777344 8596.6748046875 132.1630096435547 7118.53125 132.2220001220703 5337.0078125 132.256591796875 6208.24365234375 154.06640625 13835.6162109375 156.0819091796875 683026.75 157.42742919921875 5867.7236328125 166.6348114013672 7295.29052734375 183.25259399414062 4498.90771484375 197.1902313232422 6680.890625 197.23583984375 14297.576171875 197.2689208984375 10699.3505859375 197.3126220703125 12429.1865234375 197.368408203125 12063.79296875 197.40196228027344 6205.74267578125 197.42457580566406 6761.32080078125 197.4486083984375 8565.2412109375 198.93603515625 8429.2939453125 199.73985290527344 10963.359375 205.72190856933594 7602.392578125 205.80091857910156 5058.08935546875 209.15167236328125 4858.28857421875 211.8209228515625 5790.205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677223 PEPMASS=401.151062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677223 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677223 SCANS=1036 100.94291687011719 4938.88720703125 131.2352294921875 7275.37353515625 132.07864379882812 16280.0595703125 132.12118530273438 6223.12060546875 132.14102172851562 8041.24609375 132.15928649902344 10124.7060546875 132.17083740234375 10900.541015625 132.207275390625 9227.439453125 132.25086975097656 5833.8857421875 132.26388549804688 5525.08056640625 132.29605102539062 5601.6611328125 144.02716064453125 5269.1328125 155.48992919921875 4937.8564453125 173.5592803955078 6101.8037109375 176.5270233154297 4433.7890625 178.02163696289062 5456.7802734375 190.50982666015625 4696.6064453125 192.3085174560547 8040.04150390625 197.2924346923828 16136.1884765625 197.32937622070312 5389.74072265625 197.3716583251953 9618.1650390625 197.41314697265625 11987.494140625 197.44403076171875 12920.9208984375 197.51736450195312 9503.142578125 197.5735321044922 7558.19921875 197.5956268310547 7231.24560546875 197.6199951171875 6887.2861328125 198.8624725341797 6289.0849609375 198.94068908691406 8176.2041015625 199.74058532714844 13254.056640625 200.07174682617188 39599.3828125 205.7158660888672 9407.5859375 240.21188354492188 5061.94091796875 258.3017578125 5735.04248046875 271.18243408203125 11109.6171875 273.6122741699219 6290.361328125 278.2366943359375 5836.54248046875 280.2657165527344 4534.39013671875 280.3013000488281 6173.46337890625 280.7796325683594 5680.6552734375 283.8647766113281 18581.234375 297.1455078125 4647.654296875 321.3066101074219 6674.56689453125 326.08648681640625 6798.47509765625 326.2663879394531 5210.07666015625 326.3138732910156 7047.234375 326.463623046875 5022.82470703125 340.0599670410156 14097.2822265625 341.2220764160156 33046.23828125 354.19781494140625 14649.572265625 383.4474182128906 5448.7353515625 385.4908752441406 4659.8671875 387.3757019042969 5786.06005859375 410.78662109375 5703.26953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677224 PEPMASS=200.071396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677224 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677224 SCANS=1021 55.15738296508789 11345.4892578125 55.159828186035156 7160.96826171875 55.16639709472656 22534.349609375 55.16908264160156 22358.1015625 55.17182540893555 16778.76953125 55.17837905883789 36213.76171875 55.18320083618164 15877.861328125 55.18655014038086 10736.841796875 55.18734359741211 11017.7890625 55.19119644165039 28248.84375 55.19800567626953 12562.1796875 55.20039749145508 18256.470703125 55.20462417602539 13632.8037109375 55.20792770385742 21512.451171875 55.21031951904297 17267.373046875 55.217857360839844 17492.46484375 55.22147750854492 10848.74609375 55.22614288330078 9385.142578125 55.23133850097656 24726.13671875 55.23474884033203 9857.7763671875 55.23808288574219 7631.896484375 55.24339294433594 25567.705078125 55.246681213378906 12533.681640625 55.255271911621094 14929.2978515625 55.25857162475586 11912.12890625 55.26718521118164 13547.5732421875 55.27033615112305 9786.580078125 55.2792854309082 12976.2373046875 55.30305862426758 5829.6357421875 57.21414566040039 5105.197265625 57.31479263305664 4531.849609375 62.66379928588867 5526.78857421875 66.5546875 5595.509765625 66.61111450195312 4382.26806640625 70.85588836669922 12033.41796875 70.85997009277344 11398.583984375 70.86943817138672 13535.33984375 70.8724594116211 14440.8623046875 70.8763198852539 14530.1904296875 70.88230895996094 12297.0068359375 70.88756561279297 16910.931640625 70.89534759521484 13911.2744140625 70.90098571777344 13323.9912109375 70.9076156616211 16858.5078125 70.9150161743164 9142.541015625 70.92924499511719 12051.146484375 70.93791961669922 5444.36962890625 70.94684600830078 17868.361328125 70.9643325805664 15636.2275390625 70.9813232421875 6458.88134765625 70.9874267578125 5134.74365234375 79.14269256591797 4991.8330078125 81.82907104492188 4763.5009765625 85.29944610595703 14463.1396484375 89.94197845458984 5524.07080078125 92.76380920410156 5449.7109375 94.33069610595703 6438.13525390625 94.33917236328125 6345.0 94.34976959228516 12104.2900390625 94.3558578491211 9230.2119140625 94.36510467529297 11980.8671875 94.37425231933594 11111.5888671875 94.38525390625 11989.9345703125 94.39358520507812 9736.3544921875 94.39981079101562 8211.7763671875 94.4144515991211 6104.39111328125 94.44043731689453 10586.755859375 94.45870971679688 4461.0234375 94.46473693847656 10997.81640625 94.51746368408203 6603.3857421875 94.54550170898438 5698.10791015625 107.12938690185547 5175.21044921875 115.32437896728516 5413.11962890625 115.7159423828125 5080.25927734375 116.05074310302734 43960.58984375 127.49577331542969 5261.767578125 128.05079650878906 19312.330078125 131.2250213623047 6352.8857421875 131.77255249023438 6793.2216796875 131.78953552246094 10377.2119140625 131.80946350097656 11437.28125 131.82550048828125 7092.9765625 131.83770751953125 9228.439453125 131.84811401367188 4355.634765625 131.87155151367188 9163.3017578125 131.90103149414062 6906.67236328125 131.9153594970703 7689.96484375 132.04525756835938 5404.94140625 152.2122039794922 6164.3369140625 154.06614685058594 16123.880859375 156.08187866210938 916977.625 164.88168334960938 6142.94677734375 166.60496520996094 8278.6279296875 167.4121551513672 5150.76806640625 173.54624938964844 6314.640625 176.49632263183594 5834.625 189.1648712158203 5134.47021484375 192.29299926757812 5593.00634765625 196.81932067871094 6401.11767578125 196.8445587158203 10317.0869140625 196.8701171875 6394.7509765625 196.8984375 12611.6220703125 196.92123413085938 5235.9599609375 196.93899536132812 12480.01953125 197.00022888183594 12631.9609375 197.02757263183594 7287.013671875 197.05111694335938 5879.86572265625 197.0789337158203 9796.2470703125 197.10923767089844 7339.2353515625 198.94151306152344 8279.0546875 199.74253845214844 12381.80078125 204.2689971923828 6242.64111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677225 PEPMASS=401.147949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677225 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677225 SCANS=1192 104.37771606445312 5631.7060546875 114.02530670166016 4695.48974609375 123.08103942871094 5955.32177734375 131.2392120361328 5476.01513671875 131.75909423828125 11551.2705078125 131.77420043945312 5777.03857421875 131.78953552246094 7509.61376953125 131.80677795410156 13887.9306640625 131.818115234375 7459.34326171875 131.82493591308594 4231.92138671875 131.85606384277344 11301.3798828125 131.87384033203125 5299.5849609375 131.90103149414062 8878.14453125 164.8633575439453 4375.8544921875 177.52008056640625 4575.15673828125 192.3138885498047 8947.458984375 194.1019744873047 4800.080078125 196.80299377441406 6364.09326171875 196.81686401367188 10470.236328125 196.83848571777344 8986.9306640625 196.88534545898438 12083.5458984375 196.90953063964844 5460.53955078125 196.97799682617188 14764.6513671875 197.0066680908203 9643.853515625 197.0554962158203 9191.34375 197.13880920410156 5511.5693359375 198.9443817138672 8868.2587890625 199.74710083007812 9280.97265625 205.70213317871094 7685.47607421875 206.5428924560547 4799.138671875 208.0142822265625 5289.27197265625 220.0181427001953 5114.34521484375 236.46401977539062 5236.21533203125 237.43618774414062 6236.03173828125 260.34375 10862.9912109375 271.1932067871094 12622.4921875 273.61029052734375 7969.783203125 281.1347961425781 5519.91552734375 283.86309814453125 16117.0966796875 306.6927795410156 5662.71923828125 313.15582275390625 4554.2119140625 325.4544677734375 7505.05224609375 325.5015869140625 5309.98681640625 325.6374206542969 6597.88623046875 337.1321716308594 11292.2001953125 340.03955078125 16886.650390625 341.1866760253906 6846.7412109375 341.23388671875 29727.572265625 341.3390808105469 7125.47119140625 354.2124938964844 13121.931640625 369.98492431640625 4980.45703125 371.2743225097656 4791.6328125 410.93499755859375 4829.6689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677226 PEPMASS=200.072067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677226 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677226 SCANS=1100 55.16088104248047 4689.404296875 55.1649284362793 9975.822265625 55.16770553588867 8898.8642578125 55.1706428527832 10831.8525390625 55.17642593383789 20218.03515625 55.179466247558594 22531.697265625 55.18256378173828 25510.10546875 55.18809127807617 37714.05078125 55.19535827636719 23059.591796875 55.1999397277832 16681.900390625 55.20372009277344 28378.771484375 55.208152770996094 24652.697265625 55.21260452270508 15754.9306640625 55.2175407409668 14464.859375 55.22228240966797 12346.5478515625 55.22922897338867 19159.375 55.23388671875 13200.0302734375 55.23908233642578 17263.619140625 55.24199676513672 10725.03125 55.24607849121094 11606.0947265625 55.247440338134766 5999.60888671875 55.25067901611328 18821.099609375 55.254173278808594 8972.6962890625 55.26228713989258 15102.865234375 55.26628875732422 8223.3232421875 55.270328521728516 6184.77294921875 55.271114349365234 6282.4375 55.27412414550781 10164.046875 55.278114318847656 6020.912109375 55.279823303222656 4480.1943359375 55.286293029785156 11639.328125 55.29814147949219 10186.1025390625 56.67425537109375 4450.91455078125 62.81071853637695 4550.37841796875 70.8611831665039 4692.53515625 70.8643569946289 8854.3017578125 70.86870574951172 9233.154296875 70.87395477294922 17025.23828125 70.88363647460938 17541.94140625 70.89146423339844 14246.515625 70.89962005615234 14106.2509765625 70.90618896484375 18497.888671875 70.92440032958984 13198.4501953125 70.93091583251953 11521.3818359375 70.94051361083984 14397.638671875 70.9515380859375 9456.49609375 70.95565795898438 9686.5693359375 70.96011352539062 7631.23779296875 70.96849060058594 5899.69384765625 70.9723892211914 10478.2021484375 70.97818756103516 5606.59912109375 70.98599243164062 7289.9072265625 71.00126647949219 4330.19482421875 77.62364196777344 4205.98779296875 80.5119857788086 5132.11962890625 81.42835235595703 4516.5634765625 81.55701446533203 4744.79541015625 85.2298355102539 18006.197265625 85.52117156982422 5609.08349609375 85.54325866699219 7033.84521484375 88.34660339355469 5696.0947265625 94.34910583496094 7289.6484375 94.36578369140625 9807.2138671875 94.3771743774414 8583.91015625 94.38186645507812 6588.43896484375 94.39158630371094 12375.892578125 94.39916229248047 11978.4228515625 94.42665100097656 12674.466796875 94.44322204589844 5872.958984375 94.45230102539062 11019.587890625 94.46209716796875 5043.18798828125 94.48090362548828 6000.015625 94.48965454101562 6768.57666015625 94.49468994140625 5834.369140625 116.05089569091797 24803.46484375 122.59742736816406 5885.82666015625 126.58975982666016 4964.14697265625 131.23583984375 7166.9716796875 131.80848693847656 10705.0634765625 131.83172607421875 10945.18359375 131.86434936523438 7976.927734375 131.88609313964844 12251.353515625 131.89971923828125 6856.33935546875 131.9408721923828 7381.6201171875 137.68408203125 7547.58056640625 141.31048583984375 5882.34375 154.06626892089844 9291.029296875 156.08230590820312 542687.125 157.4207305908203 5286.599609375 166.59945678710938 7573.38623046875 168.3839569091797 4750.9765625 171.46969604492188 4946.51220703125 192.3090057373047 6484.46484375 196.88221740722656 11885.5185546875 196.90048217773438 12621.5 196.91873168945312 10885.7119140625 196.9341583251953 7587.9736328125 196.94854736328125 6128.140625 196.97738647460938 9602.24609375 197.00131225585938 6714.82666015625 197.04074096679688 13135.2568359375 197.0658416748047 6277.57275390625 197.12258911132812 9900.8623046875 197.1969451904297 7780.4150390625 197.36514282226562 4698.2880859375 198.7799072265625 6839.5458984375 199.58338928222656 9801.669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677227 PEPMASS=423.132935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677227 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677227 SCANS=1097 123.60889434814453 4775.27685546875 131.24168395996094 5577.11474609375 131.78868103027344 5084.7578125 131.8223114013672 7874.3505859375 131.8475799560547 15774.720703125 131.88018798828125 6016.9775390625 131.8895721435547 6771.43603515625 131.9027557373047 8720.509765625 131.93743896484375 5917.16748046875 141.3151092529297 4778.736328125 166.6016082763672 7760.6904296875 170.99266052246094 6184.384765625 191.02151489257812 5879.5654296875 191.07969665527344 13343.103515625 191.10536193847656 21225.4296875 191.12344360351562 17600.203125 191.13720703125 13734.2021484375 191.2018280029297 5541.64794921875 191.2584991455078 6087.89013671875 192.32119750976562 6441.609375 196.8847198486328 6349.34521484375 196.9075469970703 14395.0810546875 196.94361877441406 12481.9443359375 197.0040740966797 11789.4140625 197.02149963378906 7746.13916015625 197.042236328125 6496.439453125 197.06654357910156 11488.7001953125 197.1455841064453 11034.1787109375 197.22515869140625 4913.98583984375 198.78079223632812 10498.5537109375 199.58351135253906 11811.8271484375 200.07029724121094 16519.423828125 205.67758178710938 9016.1591796875 260.3135070800781 9150.6455078125 271.2001953125 14145.8681640625 273.6064147949219 6356.73583984375 280.46258544921875 4735.826171875 283.8640441894531 15640.8720703125 289.7313537597656 4729.6572265625 292.90875244140625 5774.30810546875 325.46929931640625 5572.40234375 325.6558532714844 6076.6953125 325.7787780761719 6441.4462890625 340.000244140625 14185.115234375 340.9036560058594 31106.298828125 348.95947265625 5977.681640625 354.2220153808594 16153.31640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677228 PEPMASS=200.072052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677228 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677228 SCANS=1105 55.19322204589844 8012.255859375 55.19611740112305 6751.330078125 55.201908111572266 12180.734375 55.2047233581543 18458.529296875 55.2070198059082 22077.5625 55.21162796020508 10739.6328125 55.21807098388672 34207.875 55.2224006652832 20340.619140625 55.22674560546875 13813.48046875 55.22992706298828 14340.6806640625 55.236270904541016 28862.96484375 55.24506378173828 12240.4873046875 55.24785232543945 10920.52734375 55.2538948059082 12786.287109375 55.256168365478516 16366.6015625 55.26005935668945 19312.14453125 55.266597747802734 5651.91064453125 55.268524169921875 20593.23828125 55.272125244140625 13973.0537109375 55.2776985168457 9471.111328125 55.28071594238281 25367.46484375 55.28950881958008 11596.494140625 55.29258346557617 19070.91796875 55.301395416259766 10675.9169921875 55.30467987060547 12985.5771484375 55.313232421875 7023.25048828125 55.316566467285156 8927.1923828125 65.09686279296875 4443.4775390625 69.27147674560547 5328.3017578125 70.9009017944336 8233.0810546875 70.90497589111328 12344.072265625 70.90904998779297 9511.177734375 70.9140396118164 7514.93408203125 70.920654296875 15771.7255859375 70.92639923095703 13494.4912109375 70.9317855834961 8950.9541015625 70.93769836425781 10103.8349609375 70.94020080566406 10664.6708984375 70.94430541992188 17149.419921875 70.95465850830078 9588.7197265625 70.96351623535156 17285.6328125 70.97569274902344 6875.2685546875 70.98106384277344 12783.2060546875 70.99470520019531 9977.19140625 71.00360107421875 6510.72265625 71.00728607177734 12590.572265625 71.01193237304688 10304.869140625 71.02921295166016 6447.458984375 72.3844985961914 4435.10400390625 77.5019302368164 5742.28515625 84.26903533935547 4987.9462890625 85.22417449951172 18142.267578125 86.46815490722656 4818.54736328125 94.40298461914062 6363.70458984375 94.4161605834961 12578.8173828125 94.42214965820312 8203.9482421875 94.43022155761719 7549.306640625 94.44364929199219 13355.328125 94.44963073730469 14122.2734375 94.46604919433594 6741.00390625 94.47811126708984 11456.8994140625 94.49748992919922 6170.43310546875 94.5037841796875 11362.3779296875 94.51290130615234 6591.69482421875 94.52042388916016 7939.96142578125 94.52677917480469 5962.75439453125 94.5396728515625 5235.564453125 94.5472640991211 7544.294921875 94.61930084228516 5433.86962890625 95.2347412109375 4073.12548828125 102.11113739013672 4876.9580078125 106.4759292602539 4757.720703125 107.49958801269531 5307.4697265625 116.05156707763672 13743.99609375 127.2625503540039 4756.42431640625 131.23745727539062 6783.32275390625 131.8695068359375 7423.84521484375 131.88035583496094 5535.07958984375 131.89053344726562 5151.0400390625 131.90341186523438 13954.7060546875 131.91860961914062 5081.98828125 131.9373779296875 7310.2900390625 131.94537353515625 8282.580078125 131.95848083496094 10588.5068359375 131.9721221923828 7779.4892578125 132.01351928710938 6774.48486328125 132.02915954589844 6326.52294921875 132.0558319091797 6859.35400390625 132.10409545898438 6100.7548828125 137.6776580810547 5639.123046875 151.422119140625 4586.95947265625 156.08224487304688 332404.09375 159.6719512939453 4988.67578125 166.59091186523438 8980.224609375 167.40655517578125 5589.00244140625 184.15467834472656 5123.51904296875 192.31271362304688 7528.39111328125 196.96566772460938 6659.96533203125 196.98373413085938 8812.974609375 197.00503540039062 10003.419921875 197.02987670898438 12705.8408203125 197.0574493408203 8718.970703125 197.08856201171875 8308.296875 197.10601806640625 7501.078125 197.14907836914062 13786.796875 197.23098754882812 11086.169921875 197.31480407714844 6816.69677734375 198.7767791748047 9937.2109375 199.5755157470703 12714.0810546875 205.66690063476562 8544.1455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677229 PEPMASS=401.151642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677229 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677229 SCANS=1107 104.07365417480469 5236.36083984375 109.7313461303711 5599.93115234375 117.09209442138672 4952.14306640625 123.08470916748047 4831.76806640625 127.6800308227539 4843.0849609375 130.46043395996094 5081.14013671875 131.2332000732422 5528.25732421875 131.8655548095703 9427.3720703125 131.8818817138672 12051.255859375 131.89309692382812 7131.0234375 131.90892028808594 13391.6171875 131.94281005859375 11663.771484375 131.96942138671875 9223.0634765625 131.98292541503906 4865.84326171875 131.99456787109375 6763.92041015625 132.02024841308594 6340.912109375 156.68292236328125 5647.03662109375 170.29556274414062 5316.09619140625 173.5493927001953 6082.041015625 181.6075897216797 5114.736328125 192.30364990234375 6854.0517578125 196.9870147705078 7642.46337890625 197.00759887695312 13677.419921875 197.03916931152344 12217.125 197.06472778320312 8069.87451171875 197.09388732910156 12824.7880859375 197.15982055664062 9220.24609375 197.19227600097656 6099.015625 197.23886108398438 9431.9443359375 197.3197479248047 6045.60400390625 198.77732849121094 9435.43359375 199.5755615234375 10437.095703125 200.07212829589844 70484.0078125 201.2819061279297 5524.61865234375 202.12794494628906 5012.4814453125 205.671142578125 8909.734375 213.0135040283203 4911.189453125 237.5730438232422 5181.2705078125 251.44667053222656 5916.1015625 260.3022155761719 11016.88671875 271.1811828613281 12010.9052734375 273.61163330078125 9363.7822265625 283.86407470703125 15137.27734375 297.8911437988281 5223.53564453125 300.1844177246094 6672.2294921875 325.7991638183594 8149.7841796875 339.9896240234375 12030.353515625 340.84661865234375 6760.89892578125 340.89129638671875 35153.16015625 340.9501953125 6115.74462890625 354.1927185058594 14883.177734375 384.568359375 6553.22265625 393.1187744140625 5552.3720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677230 PEPMASS=200.072098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677230 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677230 SCANS=1111 55.2016487121582 10594.8212890625 55.20453643798828 11102.9404296875 55.20760726928711 7112.7158203125 55.20902633666992 4949.24560546875 55.2132568359375 23625.837890625 55.21554183959961 23615.056640625 55.221038818359375 20995.4296875 55.224281311035156 23883.67578125 55.22655487060547 33287.296875 55.22925567626953 13206.9921875 55.23303985595703 34141.4765625 55.239444732666016 16722.880859375 55.24176025390625 13710.3359375 55.24516677856445 20641.244140625 55.250118255615234 27655.146484375 55.25257873535156 16115.568359375 55.25546646118164 8654.4658203125 55.25859832763672 14306.5302734375 55.26308822631836 12064.130859375 55.26591491699219 5251.43896484375 55.26765441894531 8403.4970703125 55.2713737487793 15670.53125 55.27678680419922 14298.4140625 55.27975845336914 11556.7451171875 55.28395462036133 12697.283203125 55.28527069091797 11156.84375 55.28873062133789 13167.2158203125 55.29184341430664 12362.7587890625 55.29587173461914 10590.6953125 55.30070877075195 12555.0087890625 55.303611755371094 7184.37548828125 55.308021545410156 6994.42431640625 55.30962371826172 6741.5205078125 55.31273651123047 11753.76953125 55.321266174316406 5517.60400390625 61.79071807861328 5212.2822265625 67.20933532714844 4617.92431640625 70.91603088378906 13996.7880859375 70.92156982421875 9114.89453125 70.92388916015625 8605.5341796875 70.92849731445312 11077.9638671875 70.93215942382812 25642.642578125 70.93782806396484 11217.3017578125 70.94132232666016 18987.55078125 70.95083618164062 11071.8583984375 70.95496368408203 8260.7275390625 70.95979309082031 14370.0556640625 70.96641540527344 19833.74609375 70.97820281982422 10514.4248046875 70.9856948852539 8729.29296875 70.9966812133789 10359.357421875 71.00096130371094 9675.3291015625 71.00526428222656 8014.04345703125 71.01561737060547 9343.3740234375 71.01786041259766 8963.9677734375 71.02256774902344 7044.00732421875 71.03593444824219 7598.2861328125 73.67926025390625 4708.89501953125 74.44051361083984 5327.18798828125 85.217041015625 6443.6689453125 85.231201171875 13676.294921875 85.48150634765625 4730.21728515625 87.31381225585938 5210.38720703125 91.85730743408203 6854.7822265625 94.02880859375 4597.9228515625 94.40583038330078 7037.3837890625 94.4145278930664 5103.01611328125 94.42288208007812 6538.67919921875 94.42992401123047 16315.783203125 94.43880462646484 11008.1337890625 94.45091247558594 10488.0712890625 94.45784759521484 7630.79296875 94.4594955444336 7999.7607421875 94.46582794189453 7893.46142578125 94.47212219238281 7539.9208984375 94.48387908935547 10310.6767578125 94.4912338256836 6827.546875 94.50021362304688 6424.75634765625 94.51224517822266 8442.330078125 94.52967071533203 7770.69677734375 94.55670166015625 7909.49267578125 94.58250427246094 6564.3515625 96.38617706298828 5780.9443359375 102.67207336425781 5342.54833984375 106.00119018554688 4834.7509765625 107.85213470458984 5154.0234375 116.05130767822266 24788.291015625 119.7534408569336 4649.98291015625 120.85910034179688 5798.353515625 128.05137634277344 10589.6376953125 131.2035675048828 9626.0595703125 131.87730407714844 5067.59033203125 131.89112854003906 10694.9794921875 131.912109375 7652.59033203125 131.93601989746094 11035.0654296875 131.98880004882812 6509.60009765625 131.998779296875 8966.9296875 132.02931213378906 6210.57470703125 137.6837921142578 6103.1240234375 143.9825897216797 4684.4453125 154.06614685058594 7825.5185546875 156.08226013183594 678583.8125 166.5966033935547 8600.2509765625 173.51461791992188 4442.2763671875 183.9720001220703 4964.7021484375 186.40174865722656 5596.37060546875 192.26173400878906 11837.583984375 196.99522399902344 10595.529296875 197.01524353027344 8685.0498046875 197.0278778076172 7069.33984375 197.041259765625 10575.4619140625 197.05284118652344 8013.4453125 197.0728759765625 10695.1357421875 197.0831298828125 10010.1650390625 197.13302612304688 9676.3564453125 197.1739959716797 12215.337890625 197.2025146484375 10042.74609375 197.25521850585938 10969.466796875 198.7806854248047 7416.28662109375 199.57936096191406 12665.1396484375 210.45791625976562 4938.69287109375 211.1101837158203 5621.9892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677231 PEPMASS=401.151367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1_prop_2_en_1_yl__1H_indole_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C=CCN1C=C(C2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15) INCHIAUX=NBSNSQJYXCXGLK-UHFFFAOYSA-N PUBMED=28599882.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677231 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677231 SCANS=1116 102.69412994384766 4596.2685546875 115.06224822998047 6025.98681640625 131.86178588867188 5578.42724609375 131.8690643310547 4781.88037109375 131.87242126464844 4919.22509765625 131.883056640625 6469.048828125 131.90524291992188 7510.96142578125 131.91001892089844 7897.54150390625 131.91844177246094 9050.265625 131.96685791015625 11568.162109375 131.9922332763672 6973.97509765625 132.01109313964844 7353.6923828125 136.43801879882812 5640.482421875 161.18032836914062 5326.33935546875 171.78262329101562 4916.33154296875 191.07850646972656 13205.388671875 191.10330200195312 22930.416015625 191.12435913085938 20492.34375 192.301025390625 10809.611328125 196.9604949951172 8924.9462890625 196.9848175048828 6319.67626953125 197.00205993652344 9080.3818359375 197.0382080078125 12065.822265625 197.06417846679688 7495.0830078125 197.08538818359375 5338.580078125 197.11375427246094 8300.919921875 197.1380157470703 11440.986328125 197.16201782226562 11817.27734375 197.2196044921875 7422.57421875 197.24363708496094 8396.2451171875 197.32225036621094 6509.27392578125 198.72967529296875 6406.88134765625 198.78126525878906 7668.3388671875 199.57888793945312 11971.515625 243.2056427001953 5057.9736328125 260.30731201171875 7500.34033203125 271.17486572265625 14387.4755859375 279.0507507324219 5879.48681640625 280.4410400390625 8016.67529296875 280.64251708984375 5958.8369140625 283.86346435546875 17418.330078125 325.6830139160156 6398.92822265625 325.7332458496094 6127.86572265625 325.937744140625 7827.84033203125 337.9385070800781 6343.994140625 339.9950256347656 15978.90625 340.8824768066406 5303.978515625 340.9259338378906 32545.6875 342.94696044921875 5745.61767578125 354.1901550292969 16384.74609375 405.4007873535156 5029.28271484375 405.7633361816406 4929.79052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677232 PEPMASS=215.082214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677232 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677232 SCANS=666 55.22838592529297 12377.744140625 55.2326545715332 7855.7275390625 55.241294860839844 27047.978515625 55.2443733215332 20727.5703125 55.246971130371094 13781.09375 55.24981689453125 28666.775390625 55.25303649902344 35743.96484375 55.25642013549805 34548.08984375 55.25896453857422 29114.90625 55.26082992553711 19364.3203125 55.26327896118164 20349.8671875 55.26850128173828 45974.58203125 55.27185821533203 23305.59375 55.27601623535156 18011.29296875 55.27863311767578 15822.36328125 55.28176498413086 19291.154296875 55.28477096557617 24808.36328125 55.28693389892578 24086.2265625 55.291259765625 23549.234375 55.29517364501953 25370.263671875 55.297733306884766 12015.9873046875 55.302635192871094 27023.59765625 55.30790328979492 9467.232421875 55.31077575683594 17944.58984375 55.31352233886719 17619.232421875 55.315921783447266 20821.927734375 55.32333755493164 6461.556640625 55.32564926147461 9991.91796875 55.32794189453125 27332.771484375 55.33028030395508 7536.20751953125 55.33979797363281 19218.48046875 55.34215545654297 13368.337890625 55.35190200805664 15907.251953125 55.354637145996094 6808.857421875 55.35635757446289 6687.9423828125 55.36428451538086 6694.19189453125 55.3661994934082 6000.25830078125 55.376033782958984 10830.423828125 66.62353515625 5995.3291015625 68.80253601074219 5675.4013671875 69.2675552368164 7204.7333984375 70.94755554199219 13313.9716796875 70.9551773071289 10082.521484375 70.96643829345703 26454.53515625 70.97266387939453 26680.990234375 70.97607421875 10986.638671875 70.97924041748047 11333.1025390625 70.98316192626953 10161.5654296875 70.98778533935547 26747.68359375 70.99315643310547 11904.6982421875 70.9983139038086 12950.810546875 71.00655364990234 17620.369140625 71.01387023925781 10525.6064453125 71.01979064941406 20427.974609375 71.02449035644531 16522.974609375 71.03080749511719 9910.837890625 71.03815460205078 20245.634765625 71.0444564819336 12239.6435546875 71.05278778076172 7937.5703125 71.05597686767578 13415.0576171875 71.0694351196289 10284.5498046875 71.07359313964844 15095.5087890625 71.08712005615234 6811.83056640625 71.09087371826172 9121.7626953125 85.02751159667969 6184.13623046875 85.26728057861328 6061.91796875 85.2715835571289 7212.48583984375 85.27523040771484 7805.68701171875 85.2806396484375 20152.33984375 85.2940444946289 9372.5341796875 86.94290924072266 6587.36376953125 88.38166046142578 7173.404296875 94.18317413330078 6584.1376953125 94.45513916015625 10389.689453125 94.47514343261719 12946.3515625 94.48230743408203 14813.009765625 94.48866271972656 20154.66796875 94.50066375732422 14487.4580078125 94.50987243652344 17478.421875 94.51728820800781 9080.892578125 94.52484893798828 7212.490234375 94.53374481201172 8468.0771484375 94.54156494140625 17925.259765625 94.55665588378906 14956.3896484375 94.56333923339844 13937.330078125 94.56793975830078 10322.23828125 94.60548400878906 8883.2646484375 94.61424255371094 9541.927734375 94.63272094726562 10295.3466796875 94.66004180908203 7219.45068359375 96.04566192626953 76883.03125 98.42081451416016 6434.37890625 107.73320007324219 6658.81982421875 108.0457534790039 15475.01171875 116.04961395263672 24571.048828125 116.65843200683594 7005.2734375 131.0374755859375 14091.5009765625 131.2071075439453 7611.53271484375 131.95848083496094 9774.755859375 131.9855499267578 10753.3720703125 132.00013732910156 13163.673828125 132.04664611816406 27269.47265625 132.07337951660156 9180.3037109375 132.08505249023438 7543.71142578125 132.1268310546875 8817.984375 143.06149291992188 716744.375 144.04525756835938 15125.57421875 150.74026489257812 7337.71044921875 155.81393432617188 6706.5146484375 157.05287170410156 17758.904296875 157.07723999023438 163801.390625 158.0611572265625 131108.734375 166.61492919921875 12496.857421875 167.06161499023438 274675.78125 168.8881072998047 8746.470703125 168.90069580078125 7980.564453125 168.90850830078125 9920.380859375 168.92056274414062 12801.3544921875 168.9341278076172 13557.890625 168.94720458984375 12737.328125 168.95266723632812 11615.599609375 168.95968627929688 12816.580078125 168.96734619140625 16750.48046875 168.9798126220703 17200.923828125 168.98757934570312 21817.458984375 169.00010681152344 23423.96484375 169.00636291503906 23467.119140625 169.01315307617188 25560.830078125 169.02001953125 28722.326171875 169.0264434814453 30593.921875 169.0314483642578 27997.685546875 169.03994750976562 41518.58203125 169.0459747314453 41695.38671875 169.0530242919922 39823.546875 169.07713317871094 7633254.5 169.1004638671875 29937.07421875 169.1056671142578 40929.4921875 169.11216735839844 39823.75 169.1195068359375 43906.015625 169.1241912841797 30181.630859375 169.13258361816406 32592.404296875 169.13876342773438 26406.416015625 169.14549255371094 23951.046875 169.15245056152344 24340.830078125 169.15914916992188 23215.9921875 169.16482543945312 16885.3359375 169.1720428466797 16989.201171875 169.1792449951172 19216.701171875 169.1852569580078 14683.3046875 169.19224548339844 14260.705078125 169.1986083984375 13932.169921875 169.20611572265625 18484.40234375 169.2113494873047 11950.8603515625 169.21804809570312 8898.2841796875 169.22572326660156 13898.5625 169.2321319580078 12491.8916015625 169.2592010498047 9919.962890625 169.26470947265625 8150.8544921875 169.2725372314453 12308.115234375 169.27853393554688 8831.0439453125 169.7139434814453 9957.6083984375 170.0488739013672 104978.984375 170.44668579101562 10084.744140625 170.69834899902344 12538.5654296875 170.71713256835938 10189.912109375 170.72586059570312 8117.26171875 170.74502563476562 11354.365234375 170.75267028808594 9798.1640625 170.76544189453125 12431.3515625 170.77313232421875 9450.166015625 170.78158569335938 8646.74609375 170.7929229736328 11697.359375 170.8003692626953 11238.50390625 170.81272888183594 12805.2666015625 170.8197479248047 11765.2294921875 170.8271484375 10899.0810546875 170.8397979736328 15437.5634765625 170.8529510498047 18886.57421875 170.86669921875 13306.9267578125 170.8803253173828 19622.962890625 170.8881378173828 15114.9296875 170.8955078125 14031.8642578125 170.90704345703125 22527.611328125 170.9205780029297 29066.0546875 170.93434143066406 19144.33203125 170.94764709472656 34048.921875 170.956787109375 20584.365234375 170.9669952392578 23833.392578125 170.9820098876953 36060.609375 171.0022430419922 40401.90625 171.01577758789062 43223.359375 171.02920532226562 57248.828125 171.04296875 68195.078125 171.0568389892578 77631.328125 171.06298828125 85175.7421875 171.0692901611328 66565.8984375 171.09249877929688 15135765.0 171.1102294921875 59519.44921875 171.11865234375 77732.609375 171.12432861328125 72114.84375 171.13648986816406 82715.46875 171.14915466308594 56434.85546875 171.15870666503906 43906.25390625 171.16844177246094 41504.50390625 171.17742919921875 43390.43359375 171.18814086914062 30735.369140625 171.19761657714844 35785.765625 171.20863342285156 24534.142578125 171.21615600585938 25603.5390625 171.2230987548828 24632.005859375 171.23184204101562 27176.51953125 171.2439727783203 22863.81640625 171.2508087158203 23850.748046875 171.25917053222656 19324.791015625 171.27073669433594 16811.478515625 171.28515625 20522.12890625 171.29800415039062 15411.0380859375 171.30422973632812 13709.0361328125 171.3118896484375 15739.0146484375 171.32351684570312 11750.8994140625 171.33212280273438 12262.8212890625 171.340087890625 10854.9521484375 171.35231018066406 13966.873046875 171.36056518554688 10896.0361328125 171.36717224121094 9410.6826171875 171.37374877929688 9192.080078125 171.3870391845703 13463.4248046875 171.41342163085938 10940.216796875 171.42755126953125 9127.8583984375 171.44093322753906 8593.0771484375 171.452880859375 6631.9306640625 171.45965576171875 6627.701171875 171.46829223632812 8017.17626953125 171.4815216064453 7928.01904296875 171.49444580078125 6409.4189453125 171.50234985351562 6153.3779296875 171.54270935058594 7873.47998046875 171.55215454101562 7931.89501953125 171.74156188964844 10906.9833984375 172.09556579589844 14083.2216796875 173.17263793945312 7488.87255859375 173.52133178710938 8355.84765625 183.056640625 30268.59765625 185.07171630859375 256134.953125 197.09400939941406 10020.1416015625 197.11343383789062 15043.818359375 197.1519775390625 13493.8115234375 197.17782592773438 11632.783203125 197.19544982910156 10498.978515625 197.21566772460938 13275.9873046875 197.23252868652344 9793.8876953125 197.2558135986328 20111.958984375 197.291748046875 9140.638671875 197.34471130371094 11765.58203125 198.98536682128906 9262.919921875 199.65554809570312 8256.654296875 199.79571533203125 14649.986328125 211.94593811035156 7128.9150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677233 PEPMASS=431.171814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677233 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677233 SCANS=668 121.5819091796875 4994.68701171875 132.00892639160156 9385.689453125 132.0160369873047 7699.58349609375 132.04428100585938 7611.24658203125 132.05862426757812 12263.2763671875 132.10263061523438 6817.923828125 132.10894775390625 6641.4130859375 132.13217163085938 7829.19140625 132.1527557373047 6890.96630859375 141.04580688476562 7127.58984375 143.0614013671875 229821.78125 145.70587158203125 4697.48876953125 156.51925659179688 4396.421875 157.3764190673828 6864.05322265625 167.0608673095703 12986.412109375 169.07696533203125 456084.0 170.0475311279297 6093.3837890625 171.09263610839844 902216.75 173.50408935546875 6114.07958984375 174.1117706298828 4785.3759765625 185.07203674316406 12581.0439453125 192.24884033203125 6911.2333984375 197.18443298339844 8084.02294921875 197.20541381835938 6259.91552734375 197.2332763671875 10646.73046875 197.26315307617188 16070.884765625 197.33091735839844 5741.4072265625 197.3564453125 9297.716796875 197.38504028320312 6765.21142578125 197.41246032714844 7131.9453125 197.434814453125 5596.45068359375 197.46534729003906 6615.50732421875 199.7977294921875 10415.21875 205.68992614746094 8980.525390625 214.85800170898438 13641.8623046875 214.86639404296875 7687.93701171875 214.9438018798828 18611.423828125 214.95266723632812 16726.404296875 214.97235107421875 24843.908203125 214.98150634765625 22926.169921875 214.99122619628906 26210.197265625 215.00070190429688 27977.34765625 215.01028442382812 32038.474609375 215.01962280273438 32632.037109375 215.02926635742188 38047.03515625 215.03921508789062 47370.75390625 215.04734802246094 24605.099609375 215.08221435546875 6344962.0 215.10400390625 38148.4375 215.115234375 48702.9921875 215.1239776611328 35658.5078125 215.13430786132812 41596.859375 215.1435546875 34736.9296875 215.1532745361328 33040.015625 215.16275024414062 28586.548828125 215.1722412109375 26474.9765625 215.18194580078125 24192.337890625 215.19100952148438 19110.68359375 215.21070861816406 21339.201171875 215.21951293945312 14991.6982421875 215.22996520996094 18315.001953125 215.23834228515625 11270.8603515625 215.25860595703125 15395.5546875 215.2672882080078 10397.9677734375 215.296875 14333.5439453125 215.30503845214844 8418.4150390625 215.33482360839844 13794.607421875 215.34237670898438 6045.48486328125 225.61355590820312 4382.42529296875 238.49026489257812 4603.88623046875 239.291259765625 5387.58935546875 243.34939575195312 5164.81396484375 249.84368896484375 5080.44775390625 250.36196899414062 5409.20556640625 260.32415771484375 8179.18212890625 260.4339904785156 5066.67431640625 271.103515625 12577.2578125 272.50164794921875 5157.458984375 272.9717712402344 5447.60302734375 273.6092224121094 7071.25439453125 274.8957214355469 4829.55322265625 281.0538330078125 4707.27099609375 283.86285400390625 16983.544921875 326.0389099121094 6220.17919921875 326.2582092285156 8840.568359375 326.3113098144531 5578.8896484375 340.0222473144531 10957.0859375 341.1300964355469 35663.01953125 354.0912780761719 15958.7822265625 404.3858642578125 4959.271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677234 PEPMASS=453.153473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677234 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677234 SCANS=673 121.57890319824219 6391.31494140625 125.31037139892578 5074.1201171875 125.86808776855469 4819.4677734375 131.20095825195312 6114.501953125 131.9052734375 4718.396484375 131.93446350097656 8731.1142578125 131.9493408203125 9027.2626953125 131.9696044921875 10446.4423828125 131.97866821289062 5987.22021484375 132.00315856933594 7183.1357421875 132.01417541503906 10565.6904296875 132.02130126953125 6502.26953125 132.07244873046875 11209.390625 132.1068572998047 8511.4248046875 132.1180877685547 8163.09814453125 155.6221466064453 4459.96337890625 165.70164489746094 5935.1953125 171.09092712402344 6245.87939453125 192.2590789794922 11758.7607421875 197.06674194335938 7492.095703125 197.08120727539062 7983.08349609375 197.10348510742188 8958.1279296875 197.1353759765625 9608.625 197.1843719482422 12455.1640625 197.2074432373047 8184.462890625 197.24644470214844 11544.099609375 197.2955322265625 8712.951171875 197.31484985351562 7042.74658203125 197.39404296875 5456.90087890625 198.98692321777344 7930.26123046875 199.7972869873047 12197.056640625 205.697265625 7508.41845703125 237.06410217285156 50660.28125 260.3338623046875 8281.587890625 271.1133728027344 11323.724609375 277.3439025878906 6221.458984375 283.8627624511719 22255.64453125 286.02197265625 4689.84326171875 320.30523681640625 5152.93212890625 325.8599548339844 6072.0224609375 325.9388122558594 9183.080078125 340.02325439453125 13356.7431640625 341.08782958984375 7371.81982421875 341.14117431640625 30749.619140625 354.10882568359375 17395.02734375 441.0231628417969 4904.435546875 462.8146667480469 11994.5595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677235 PEPMASS=215.082077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1_190131182815.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677235 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677235 SCANS=541 51.898284912109375 4927.9462890625 53.83842468261719 4860.505859375 55.293182373046875 5989.57275390625 55.30105209350586 8893.517578125 55.30411148071289 9075.556640625 55.3104133605957 6481.255859375 55.313026428222656 22220.2890625 55.315948486328125 19400.5078125 55.319793701171875 14638.32421875 55.325565338134766 33975.12890625 55.33243942260742 27805.55859375 55.33525085449219 11190.279296875 55.337860107421875 17789.642578125 55.341468811035156 38629.453125 55.34455108642578 9401.3349609375 55.34799575805664 14384.1123046875 55.35201644897461 13181.30859375 55.35446548461914 11040.8125 55.35806655883789 16242.0322265625 55.365238189697266 28108.794921875 55.371952056884766 8680.0615234375 55.37727355957031 20069.74609375 55.382080078125 9191.14453125 55.384071350097656 12540.9091796875 55.38611602783203 5485.6708984375 55.389102935791016 12424.5859375 55.39373016357422 11882.8642578125 55.396209716796875 11903.076171875 55.401397705078125 9634.328125 55.40288162231445 9528.486328125 55.40580749511719 5911.5185546875 55.40778732299805 8501.701171875 55.41024398803711 4580.279296875 55.41292953491211 7971.02197265625 55.4200439453125 7306.99609375 55.42631530761719 4646.77099609375 55.43017578125 5005.306640625 55.431549072265625 5565.15283203125 55.639713287353516 4333.58837890625 66.13418579101562 4901.52294921875 70.71870422363281 4606.423828125 70.96572875976562 6016.0126953125 71.04009246826172 6210.99609375 71.04484558105469 12858.181640625 71.04965209960938 10598.6025390625 71.05973815917969 17380.322265625 71.06820678710938 16442.552734375 71.07685089111328 16081.94921875 71.08159637451172 15860.73828125 71.08867645263672 11140.341796875 71.09727478027344 14656.544921875 71.10721588134766 7394.33251953125 71.11599731445312 15525.890625 71.1191635131836 11554.8125 71.13417053222656 13072.8330078125 71.14017486572266 8855.7998046875 71.15396118164062 10189.388671875 71.15746307373047 6385.28125 71.16130828857422 5559.0966796875 75.34082794189453 5653.79345703125 76.86727905273438 4280.02880859375 79.67141723632812 5969.95654296875 85.28475952148438 4652.9794921875 85.29718017578125 17206.37890625 86.02479553222656 7556.1455078125 91.19773864746094 5095.01025390625 92.05075073242188 33766.98828125 94.5833511352539 7220.859375 94.60223388671875 12965.7158203125 94.6115493774414 9653.5390625 94.61763763427734 8451.7041015625 94.62648010253906 15446.2744140625 94.63677215576172 11091.560546875 94.64397430419922 7445.08837890625 94.64861297607422 6282.54541015625 94.65678405761719 8512.533203125 94.6865234375 7429.1845703125 94.69131469726562 9782.30078125 94.71697235107422 9952.015625 94.72276306152344 5021.61376953125 99.964599609375 4625.48291015625 116.05047607421875 35494.1875 118.72093963623047 5027.9091796875 127.09797668457031 5526.7763671875 131.1866455078125 7328.52880859375 132.0996551513672 5757.69677734375 132.13218688964844 7144.87451171875 132.14309692382812 10586.4931640625 132.16053771972656 9260.8359375 132.1895294189453 6893.90673828125 132.1964111328125 7249.59765625 132.22195434570312 11846.8486328125 132.2653045654297 10881.0234375 135.884521484375 6109.234375 142.0655517578125 16389.396484375 142.15147399902344 5263.64306640625 166.63397216796875 5577.205078125 169.07632446289062 24154.458984375 171.09231567382812 88854.6015625 192.23875427246094 9645.6826171875 197.33615112304688 4637.482421875 197.36346435546875 7871.23828125 197.38124084472656 14393.5400390625 197.41806030273438 13069.2353515625 197.43894958496094 7495.25927734375 197.46072387695312 14044.3271484375 197.52093505859375 9377.404296875 197.60020446777344 9399.1982421875 197.67979431152344 6706.04736328125 199.81939697265625 13611.1669921875 205.71917724609375 8220.2998046875 214.1921844482422 5588.82763671875 217.5751190185547 5382.53125 END IONS BEGIN IONS TITLE=CCMSLIB00006677236 PEPMASS=431.171875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1_190131182815.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677236 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677236 SCANS=580 113.60982513427734 4697.48388671875 114.42365264892578 4234.57666015625 116.04975128173828 17439.001953125 118.11396789550781 4596.86962890625 132.1575927734375 10303.7919921875 132.1859588623047 8910.1396484375 132.20248413085938 13788.7236328125 132.2340850830078 8387.919921875 132.25912475585938 10276.212890625 132.2754669189453 7633.86767578125 132.30184936523438 8819.2958984375 132.3202667236328 5241.22314453125 142.066162109375 99492.7734375 156.06907653808594 9431.0478515625 156.37823486328125 5110.76806640625 163.91200256347656 4960.826171875 166.370849609375 5042.69970703125 167.06106567382812 21269.6484375 169.0768585205078 98899.0546875 171.09246826171875 354295.15625 192.22714233398438 8066.64453125 197.42745971679688 8219.3564453125 197.45945739746094 8645.3193359375 197.47943115234375 12994.8623046875 197.50588989257812 5259.3134765625 197.5376739501953 8982.458984375 197.58273315429688 15657.0478515625 197.61874389648438 6366.72216796875 197.66481018066406 11182.611328125 197.69834899902344 6841.54052734375 197.74266052246094 7361.6357421875 199.011474609375 8425.9970703125 199.820068359375 13988.0966796875 205.7314910888672 9052.0322265625 214.1734161376953 9013.197265625 214.85829162597656 16082.8671875 214.86663818359375 11620.701171875 214.92471313476562 20791.201171875 214.9337921142578 18019.44921875 214.98170471191406 30008.873046875 214.99102783203125 28409.28125 215.01040649414062 41106.31640625 215.0196990966797 39628.7578125 215.0291290283203 43659.83203125 215.03903198242188 52631.50390625 215.04798889160156 40451.83203125 215.08203125 7362432.0 215.10345458984375 35200.51953125 215.11514282226562 43216.046875 215.1244659423828 44512.53125 215.13430786132812 52640.87890625 215.1434783935547 39690.30859375 215.15330505371094 39676.44140625 215.1626739501953 33040.46484375 215.18197631835938 29898.759765625 215.1914520263672 24942.671875 215.20066833496094 22697.318359375 215.287109375 17274.93359375 215.29568481445312 10898.623046875 229.82862854003906 5488.76123046875 242.61013793945312 4896.00048828125 246.87103271484375 5340.54248046875 255.4289093017578 5577.7861328125 260.3796691894531 10141.8662109375 268.2978820800781 6565.650390625 271.06915283203125 15106.6796875 283.863037109375 21605.8515625 326.3067321777344 5530.64501953125 326.4566650390625 5694.88916015625 326.5181579589844 6904.4833984375 326.6402282714844 7237.9365234375 340.093505859375 11526.0029296875 341.1416320800781 10117.7607421875 341.1820983886719 32132.27734375 341.2364501953125 8608.0537109375 354.0475769042969 19530.923828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677237 PEPMASS=453.153137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep1_190131182815.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677237 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677237 SCANS=697 115.71626281738281 6466.62890625 118.72473907470703 5541.380859375 132.07394409179688 7071.89599609375 132.0823211669922 7789.4287109375 132.09909057617188 8778.2314453125 132.1275177001953 7248.40673828125 132.14649963378906 6347.875 132.15554809570312 5742.28857421875 132.1677703857422 8533.3232421875 132.2017822265625 11586.3359375 132.2482452392578 5802.68017578125 173.49073791503906 5534.86865234375 178.3605499267578 5426.49853515625 192.23377990722656 6641.61865234375 197.24176025390625 5107.876953125 197.2893524169922 7876.8837890625 197.3253631591797 11670.5595703125 197.36660766601562 8581.6923828125 197.4027862548828 12837.5751953125 197.41677856445312 5703.74609375 197.4353485107422 11885.83984375 197.4659881591797 5051.66650390625 197.48793029785156 11533.4599609375 197.5117950439453 11621.9697265625 197.59507751464844 8540.119140625 197.67404174804688 5341.2353515625 199.0107879638672 6990.2919921875 199.82496643066406 11526.1181640625 205.71884155273438 7019.7841796875 225.0648651123047 5360.7294921875 244.6454620361328 4384.4736328125 253.82325744628906 4766.12841796875 260.36309814453125 11155.7021484375 271.0782165527344 12219.3388671875 273.0509338378906 4567.75830078125 277.1083984375 5345.154296875 283.86199951171875 24392.078125 326.07879638671875 5257.78759765625 326.11492919921875 4973.1357421875 326.2632141113281 6152.837890625 326.4654235839844 7084.9033203125 340.0624084472656 13153.6728515625 341.1323547363281 6794.81005859375 341.1827087402344 34448.64453125 341.24505615234375 6244.88720703125 354.0626525878906 14292.236328125 379.2846374511719 5540.43505859375 396.2840576171875 6432.78125 425.1059875488281 6220.09619140625 462.8633117675781 14566.3193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677238 PEPMASS=215.082352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677238 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677238 SCANS=657 55.25685119628906 5639.19482421875 55.259429931640625 7375.97607421875 55.26201248168945 6644.04443359375 55.26568603515625 5875.30126953125 55.271121978759766 20644.08984375 55.27360534667969 23280.345703125 55.2823486328125 35215.48828125 55.284690856933594 29441.109375 55.29161071777344 26726.638671875 55.29441452026367 17858.365234375 55.29775619506836 14924.0419921875 55.30091857910156 15590.544921875 55.30356216430664 16185.025390625 55.308837890625 23665.310546875 55.31159210205078 19025.419921875 55.31652069091797 14479.51171875 55.321067810058594 14778.826171875 55.32609176635742 15385.7724609375 55.32884216308594 11133.1435546875 55.335323333740234 11397.38671875 55.33808517456055 22171.435546875 55.342681884765625 10641.802734375 55.34746170043945 12280.9892578125 55.3502082824707 18318.994140625 55.35446548461914 8916.3330078125 55.35939025878906 10789.0771484375 55.362083435058594 13188.9833984375 55.36733627319336 6478.384765625 55.37116241455078 8213.1201171875 55.37398147583008 9141.0234375 55.383270263671875 6380.95654296875 70.34523010253906 5331.67626953125 70.99069213867188 15689.392578125 71.0071029663086 24306.142578125 71.0161361694336 14566.677734375 71.026611328125 5052.8193359375 71.03003692626953 8758.927734375 71.0346450805664 10776.771484375 71.04167938232422 18017.48828125 71.05304718017578 12579.10546875 71.05967712402344 7984.82470703125 71.07118225097656 9441.86328125 71.08062744140625 10285.6220703125 71.0842514038086 6249.04150390625 71.08902740478516 10628.39453125 71.09806060791016 10530.068359375 71.1082992553711 6924.71923828125 71.1957015991211 4845.185546875 71.56273651123047 5091.37939453125 79.39762878417969 4842.3623046875 84.02543640136719 5971.60498046875 85.2709732055664 11712.646484375 85.27684020996094 6162.41845703125 85.28195190429688 6686.123046875 86.85440826416016 4118.6962890625 88.36781311035156 5055.35986328125 94.50072479248047 4658.21435546875 94.50574493408203 6917.34423828125 94.53012084960938 16805.57421875 94.5467300415039 7367.45654296875 94.5567626953125 8195.677734375 94.55992889404297 6050.10693359375 94.5657730102539 8270.3671875 94.57217407226562 7082.232421875 94.5828857421875 11213.2763671875 94.60202026367188 10230.9638671875 94.61651611328125 6461.3984375 94.63031005859375 8608.87109375 94.65554809570312 7196.212890625 94.68123626708984 5397.68896484375 95.49545288085938 4961.91162109375 96.0456771850586 57192.0390625 98.56137084960938 5067.58837890625 108.04545593261719 11777.203125 111.44342803955078 4843.6123046875 113.96026611328125 4988.400390625 116.04959869384766 22790.001953125 117.80558776855469 5220.1572265625 124.78670501708984 4681.4697265625 128.05111694335938 4749.0849609375 130.06773376464844 5099.24560546875 131.03756713867188 10774.564453125 131.88731384277344 4493.2119140625 132.0176544189453 7964.953125 132.02740478515625 9924.73046875 132.06813049316406 11925.1943359375 132.08912658691406 7412.40185546875 132.101806640625 7330.84521484375 132.13597106933594 6509.091796875 132.1580352783203 5645.78125 132.18084716796875 7959.9775390625 138.0087432861328 4524.87451171875 143.0614471435547 561729.75 154.66261291503906 5010.33740234375 157.05209350585938 10094.5478515625 157.0770721435547 125286.8515625 157.39517211914062 5826.91552734375 158.06118774414062 112074.7578125 166.6112060546875 7866.52783203125 167.06155395507812 206443.671875 168.89476013183594 6933.12646484375 168.90757751464844 6692.8388671875 168.9130859375 7179.0732421875 168.92405700683594 7693.798828125 168.9341583251953 11597.0888671875 168.94775390625 10319.91796875 168.9598388671875 10116.2060546875 168.9671630859375 11541.3388671875 168.98068237304688 15864.0478515625 168.99295043945312 14748.3671875 169.0001220703125 18509.900390625 169.00697326660156 17196.94921875 169.0198974609375 24207.900390625 169.02598571777344 22373.8125 169.03346252441406 30203.892578125 169.03810119628906 25589.630859375 169.04669189453125 34553.88671875 169.05230712890625 35721.9140625 169.07708740234375 5966365.0 169.09791564941406 23453.044921875 169.10609436035156 38563.8359375 169.11241149902344 34720.703125 169.11843872070312 26971.275390625 169.1258544921875 28134.962890625 169.132080078125 23284.125 169.1394500732422 25366.33203125 169.15199279785156 15897.4404296875 169.15943908691406 20530.03515625 169.16494750976562 14077.392578125 169.17208862304688 13947.984375 169.17922973632812 15354.4443359375 169.18548583984375 12196.3427734375 169.19131469726562 9505.03515625 169.19935607910156 13288.091796875 169.20425415039062 8475.69140625 169.21263122558594 12072.4091796875 169.2183837890625 8465.703125 169.22528076171875 8235.2060546875 169.23281860351562 11500.1162109375 169.25917053222656 8921.61328125 169.26516723632812 7401.49169921875 170.04859924316406 58028.046875 170.63771057128906 5392.86279296875 170.67918395996094 5064.69140625 170.68553161621094 5725.82373046875 170.69300842285156 5313.35400390625 170.69932556152344 6088.38720703125 170.71177673339844 9392.5673828125 170.72390747070312 5245.365234375 170.7320556640625 7414.90771484375 170.73922729492188 7186.55419921875 170.7666473388672 6530.5087890625 170.7791290283203 7663.0908203125 170.7868194580078 7557.865234375 170.7932891845703 8344.6513671875 170.8004150390625 8008.62841796875 170.81260681152344 11350.5634765625 170.8262176513672 11749.6171875 170.83987426757812 12455.06640625 170.8524627685547 8552.75 170.86012268066406 13729.802734375 170.87350463867188 11674.96484375 170.88148498535156 10556.18359375 170.89413452148438 13035.6162109375 170.90736389160156 21197.439453125 170.9198455810547 20739.783203125 170.92921447753906 13896.439453125 170.94801330566406 21146.904296875 170.9563751220703 16401.431640625 170.9750213623047 25612.955078125 170.98814392089844 26245.65234375 170.9957733154297 29871.787109375 171.00369262695312 25508.880859375 171.01527404785156 42477.58984375 171.02352905273438 34405.98828125 171.0355682373047 48091.55078125 171.0497283935547 56123.81640625 171.0665740966797 63967.12890625 171.09243774414062 11609242.0 171.1223602294922 63039.171875 171.1275634765625 61995.390625 171.13758850097656 46051.69140625 171.1557159423828 38898.84375 171.1641845703125 37097.28515625 171.17625427246094 32915.203125 171.18399047851562 29408.076171875 171.19204711914062 23002.5390625 171.20457458496094 25312.505859375 171.217041015625 22749.197265625 171.224853515625 18656.029296875 171.23304748535156 16698.6484375 171.2435760498047 17975.78515625 171.25808715820312 16284.818359375 171.2713165283203 14181.580078125 171.27932739257812 13000.1162109375 171.2924346923828 15923.5947265625 171.30491638183594 12659.7822265625 171.31973266601562 11263.875 171.3316650390625 10134.134765625 171.33847045898438 9431.09765625 171.35484313964844 8659.39453125 171.3672637939453 9849.3681640625 171.3788604736328 8633.3369140625 171.39373779296875 9629.9677734375 171.4076385498047 8165.14892578125 171.4212646484375 9149.3203125 171.45425415039062 7608.9208984375 171.4624786376953 7012.29150390625 171.47877502441406 6257.435546875 171.48556518554688 4456.9697265625 171.4927215576172 4751.22314453125 171.5167236328125 4340.2939453125 171.74273681640625 8229.3720703125 172.09519958496094 13962.0078125 179.6455078125 5685.55224609375 183.05580139160156 25115.26171875 185.0715789794922 187352.015625 190.71910095214844 5814.69384765625 192.27301025390625 5730.41845703125 197.2047119140625 11889.4365234375 197.2283172607422 6212.47705078125 197.2801055908203 15680.53515625 197.34133911132812 9723.2470703125 197.3827362060547 9843.3271484375 197.40989685058594 8098.1181640625 197.4611053466797 5362.58203125 198.98593139648438 8286.265625 199.79928588867188 13326.1748046875 205.69781494140625 6839.84521484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677239 PEPMASS=431.172119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677239 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677239 SCANS=658 111.03321075439453 4362.29345703125 111.53487396240234 6007.8154296875 132.02993774414062 5806.5244140625 132.06455993652344 13395.7607421875 132.08792114257812 6280.89306640625 132.0979766845703 7877.0068359375 132.10935974121094 8484.0927734375 132.13198852539062 6061.4970703125 132.18707275390625 5222.255859375 139.40322875976562 4564.86767578125 141.04437255859375 6652.953125 143.0612030029297 256765.15625 151.48997497558594 5137.220703125 153.0084686279297 5153.72314453125 167.06178283691406 12020.0205078125 169.07675170898438 488841.875 171.09242248535156 1012878.0625 172.5565643310547 4980.1005859375 185.0714569091797 13163.6025390625 192.22410583496094 6235.68994140625 192.2506561279297 7858.3212890625 197.20362854003906 5468.4130859375 197.2321319580078 9576.896484375 197.26377868652344 11604.7080078125 197.28553771972656 8037.18603515625 197.30813598632812 11849.5595703125 197.3300018310547 7400.462890625 197.38511657714844 10062.1162109375 197.42930603027344 6100.30615234375 197.46884155273438 12664.22265625 197.4889373779297 8494.173828125 197.548095703125 6910.126953125 198.9876708984375 6722.13671875 199.79864501953125 7368.4140625 205.70474243164062 9408.35546875 214.74391174316406 11330.3642578125 214.86766052246094 15232.603515625 214.8758544921875 7852.01904296875 214.9150848388672 15094.2333984375 214.92431640625 15538.572265625 214.94371032714844 19931.50390625 214.9526824951172 16222.4833984375 215.0102996826172 34312.67578125 215.01968383789062 34750.2734375 215.02952575683594 48192.6875 215.03843688964844 38107.578125 215.04864501953125 45598.00390625 215.0591278076172 26570.0078125 215.08200073242188 6693131.5 215.11419677734375 30839.111328125 215.12501525878906 52579.76171875 215.13352966308594 35623.26171875 215.14382934570312 41768.7890625 215.1531219482422 32893.25 216.0850067138672 31239.23828125 260.3460693359375 8341.9296875 262.3262939453125 4491.58203125 271.0604553222656 5217.8623046875 271.1069030761719 10631.9755859375 273.6125793457031 6516.8349609375 281.0316467285156 5029.7607421875 281.49560546875 5392.39892578125 283.8633117675781 18137.51171875 326.0994873046875 6184.87255859375 326.3542175292969 8374.6484375 340.04119873046875 13959.197265625 341.10919189453125 29268.75 349.4911193847656 5225.724609375 354.0633850097656 9738.546875 354.1055603027344 10707.1875 384.5248107910156 5987.0478515625 407.87298583984375 6078.728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677240 PEPMASS=453.1539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677240 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677240 SCANS=661 131.2019805908203 7862.044921875 132.01869201660156 9363.5927734375 132.03013610839844 11842.78125 132.05174255371094 6200.9599609375 132.0619354248047 9592.056640625 132.07608032226562 8385.6943359375 132.0876007080078 7456.75 132.10989379882812 5452.02783203125 132.12112426757812 7103.5107421875 132.13821411132812 9363.98046875 132.18247985839844 6651.67431640625 133.55731201171875 5365.6416015625 143.0606689453125 25849.94921875 155.25027465820312 5129.21240234375 166.6189422607422 7972.3408203125 169.07664489746094 66712.3359375 171.0920867919922 74720.765625 173.51226806640625 7191.1708984375 181.94775390625 4687.04296875 192.25985717773438 8902.66015625 197.20632934570312 14626.7412109375 197.25009155273438 8258.4541015625 197.2689208984375 7134.4228515625 197.28976440429688 14898.037109375 197.38363647460938 8872.7607421875 197.40805053710938 11875.046875 197.47067260742188 7635.22802734375 198.151123046875 5655.0380859375 198.98744201660156 9313.7314453125 199.7998046875 12508.31640625 205.70272827148438 5622.466796875 215.08201599121094 254617.1875 221.3074951171875 5098.916015625 237.0638885498047 1090370.75 260.34454345703125 10920.2431640625 271.1171875 12806.400390625 272.4589538574219 5577.18017578125 272.6307678222656 5022.7041015625 281.10394287109375 5749.25634765625 283.8652648925781 14081.7978515625 308.46173095703125 5719.8173828125 326.117431640625 10359.55859375 326.1473388671875 5236.2822265625 326.3106689453125 6531.48291015625 340.04205322265625 12730.1142578125 341.1355285644531 32663.943359375 354.1111145019531 14779.8388671875 415.5967102050781 5988.919921875 462.83380126953125 8319.7314453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677241 PEPMASS=215.082108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2_190131184419.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677241 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677241 SCANS=546 50.77813720703125 5391.7470703125 53.37276077270508 4914.5556640625 55.239784240722656 12100.62109375 55.24233627319336 10435.8837890625 55.251861572265625 29796.453125 55.253658294677734 22441.296875 55.259151458740234 9473.759765625 55.264549255371094 42958.9140625 55.26914978027344 9222.9755859375 55.2719841003418 20551.25390625 55.274375915527344 17152.5703125 55.27698516845703 12660.935546875 55.27904510498047 41074.41796875 55.281585693359375 19785.228515625 55.28682327270508 13065.943359375 55.290035247802734 10629.3408203125 55.291812896728516 8229.849609375 55.293548583984375 6997.79296875 55.298118591308594 16859.982421875 55.30290985107422 23465.2734375 55.30693817138672 11167.8779296875 55.31102752685547 11311.3203125 55.3147087097168 21903.443359375 55.31937789916992 16211.259765625 55.323143005371094 19801.052734375 55.32648849487305 9634.294921875 55.33127975463867 12633.439453125 55.33492660522461 13449.1259765625 55.343502044677734 14766.9892578125 55.34711837768555 10947.3388671875 55.349334716796875 6267.4267578125 55.35499954223633 8044.2587890625 55.37077713012695 6355.931640625 55.3739128112793 5250.505859375 63.05691909790039 4961.814453125 66.62210083007812 4559.5986328125 66.63874053955078 5802.9189453125 70.96247100830078 6186.087890625 70.96569061279297 12687.1806640625 70.96932220458984 8260.0634765625 70.97297668457031 9021.7373046875 70.97527313232422 6856.19140625 70.981201171875 25782.15625 70.9872817993164 5202.78564453125 70.9912338256836 11360.69140625 70.99449157714844 11892.109375 70.998291015625 18421.27734375 71.0018310546875 16425.546875 71.00836944580078 5977.41162109375 71.01287078857422 10347.1796875 71.01901245117188 11406.990234375 71.02962493896484 10417.541015625 71.03661346435547 16341.498046875 71.04364013671875 7402.4501953125 71.04878234863281 5337.04150390625 71.05326080322266 11167.2646484375 71.0608901977539 10632.8310546875 71.06648254394531 8713.212890625 71.07791900634766 9962.263671875 71.08355712890625 8567.4091796875 71.09527587890625 7166.05615234375 79.30142211914062 5133.3369140625 79.48856353759766 5124.830078125 80.95452117919922 4130.27490234375 82.21981811523438 6057.09716796875 83.06916809082031 5080.24755859375 84.76107788085938 5248.4189453125 85.2945327758789 14541.7314453125 85.5861587524414 6031.1025390625 86.02490997314453 11255.1142578125 92.05062103271484 55452.12890625 93.40560913085938 5335.88134765625 94.47112274169922 5396.4892578125 94.4779052734375 7979.634765625 94.49576568603516 15577.3388671875 94.50375366210938 11603.3310546875 94.51556396484375 16630.447265625 94.52198791503906 13829.744140625 94.53668975830078 6797.5615234375 94.54330444335938 7522.8564453125 94.55365753173828 13608.6181640625 94.56962585449219 5971.16455078125 94.58073425292969 6993.35986328125 94.59156036376953 11135.646484375 94.61076354980469 6915.74951171875 94.61821746826172 7148.14697265625 94.64432525634766 6046.2314453125 99.78260803222656 5170.94482421875 116.05057525634766 40902.6015625 131.1725311279297 6776.1044921875 131.1819305419922 4746.41845703125 131.9727020263672 11660.2216796875 131.9820098876953 10021.9951171875 132.00411987304688 9585.9912109375 132.01455688476562 7539.24609375 132.0227813720703 5456.27978515625 132.04795837402344 9323.02734375 132.0576934814453 8421.974609375 132.07000732421875 7544.7783203125 132.11734008789062 5990.72998046875 132.12283325195312 6062.62548828125 142.0657196044922 22118.708984375 169.0768280029297 31417.556640625 171.09242248535156 119083.1484375 173.47799682617188 5627.857421875 184.51358032226562 5399.224609375 186.23696899414062 5169.2314453125 189.35006713867188 4612.275390625 197.1167755126953 7763.85986328125 197.14056396484375 10059.0869140625 197.15850830078125 8535.4833984375 197.17750549316406 6724.0693359375 197.21192932128906 8490.0029296875 197.23873901367188 11767.7001953125 197.2574920654297 8874.1796875 197.3003692626953 14268.326171875 197.33889770507812 6974.298828125 197.3838348388672 13353.126953125 197.45985412597656 7309.9462890625 199.01283264160156 11511.4873046875 199.8238525390625 11822.02734375 201.65615844726562 5156.70556640625 205.71591186523438 7997.43017578125 208.4977569580078 6110.38720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677242 PEPMASS=431.171936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2_190131184419.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677242 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677242 SCANS=585 116.05023193359375 15650.564453125 122.92147064208984 4764.40869140625 123.89248657226562 5345.19921875 131.18055725097656 5716.31884765625 132.05145263671875 14368.859375 132.08131408691406 7013.0087890625 132.09385681152344 8970.7705078125 132.1282196044922 4629.185546875 132.13897705078125 6673.9482421875 142.0660858154297 88438.6171875 143.06005859375 5805.48095703125 144.08238220214844 8032.037109375 156.06912231445312 6293.46435546875 161.81568908691406 5039.1484375 167.06109619140625 25087.640625 169.07679748535156 82847.140625 171.07044982910156 5784.05810546875 171.09255981445312 303643.75 178.13519287109375 4710.09765625 192.22865295410156 9437.1796875 197.2425079345703 18030.0625 197.271728515625 8210.7431640625 197.2975616455078 11726.509765625 197.32064819335938 7886.1201171875 197.3674774169922 10502.9052734375 197.41160583496094 9562.06640625 197.4892120361328 6047.203125 197.54766845703125 6007.32568359375 199.00958251953125 6325.87890625 199.82424926757812 13597.0380859375 214.7727508544922 13027.6904296875 214.77935791015625 6350.1328125 214.9249267578125 18063.099609375 214.93344116210938 14945.3203125 214.98178100585938 26070.73828125 214.99085998535156 25097.841796875 215.00106811523438 34616.984375 215.0098114013672 28514.552734375 215.02000427246094 39772.08984375 215.02902221679688 38851.8515625 215.03895568847656 45900.015625 215.0480499267578 35009.515625 215.08218383789062 6660097.5 215.10496520996094 38260.18359375 215.1151123046875 37909.51953125 215.12460327148438 44411.49609375 215.13424682617188 44759.86328125 215.143310546875 34030.96484375 215.15365600585938 39997.171875 215.16192626953125 25043.30859375 215.1725616455078 30944.84765625 215.18174743652344 24154.306640625 215.19126892089844 22333.76171875 215.2297821044922 18199.24609375 215.2387237548828 11709.6328125 215.24893188476562 19931.677734375 215.2574005126953 10753.951171875 241.13067626953125 4950.37109375 260.3624572753906 9309.7958984375 271.072998046875 15248.033203125 283.8622741699219 21458.8984375 326.0550537109375 6559.87841796875 326.1807556152344 5974.3125 326.2847900390625 6399.48583984375 331.4244689941406 5406.3525390625 336.5065612792969 5529.81103515625 340.0673522949219 12488.328125 341.1517639160156 30312.55078125 354.0563049316406 14892.951171875 418.8319396972656 5625.35791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677243 PEPMASS=453.154175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep2_190131184419.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677243 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677243 SCANS=663 111.19122314453125 4634.8251953125 117.97456359863281 4825.81640625 120.45282745361328 4563.8134765625 131.97470092773438 9425.9208984375 131.9821319580078 10729.6181640625 132.02740478515625 7517.78564453125 132.0430145263672 5288.81787109375 132.0613555908203 12360.9462890625 132.0752410888672 6633.615234375 132.15682983398438 7348.62451171875 132.1975555419922 7386.31396484375 133.8477020263672 4588.431640625 135.7345428466797 4731.42138671875 156.0652618408203 6054.1552734375 173.4459228515625 5521.796875 173.80865478515625 5042.18359375 192.18719482421875 7510.22265625 196.59202575683594 5463.2587890625 197.13694763183594 14496.21484375 197.17575073242188 5690.66455078125 197.21951293945312 11454.166015625 197.23123168945312 9424.28515625 197.25149536132812 8148.1435546875 197.29684448242188 8778.5615234375 197.36434936523438 8118.0146484375 197.4354248046875 7306.64892578125 197.4473114013672 7102.453125 198.9183807373047 5544.01171875 199.8217315673828 14051.3671875 205.70584106445312 7148.50048828125 237.0640411376953 18823.306640625 237.9547119140625 5651.8681640625 260.3459167480469 6726.79736328125 271.0131530761719 10548.888671875 283.86322021484375 27075.302734375 297.0657958984375 6535.06298828125 300.7657470703125 6080.330078125 313.1054992675781 5391.01025390625 325.8597412109375 5382.08203125 326.0241394042969 9969.2783203125 340.04736328125 15855.9248046875 341.0110778808594 6323.2431640625 341.0557861328125 7997.9541015625 341.1517639160156 17206.99609375 341.19140625 23945.818359375 341.2508850097656 5168.17041015625 353.97998046875 15688.970703125 418.8641052246094 6575.26904296875 462.8410949707031 12286.80078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677244 PEPMASS=215.082428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677244 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677244 SCANS=643 53.019309997558594 6170.7451171875 55.24407958984375 12490.345703125 55.24747085571289 10971.716796875 55.25276184082031 19893.498046875 55.25562286376953 31397.970703125 55.259281158447266 28127.634765625 55.2619514465332 14108.8876953125 55.2645378112793 25157.591796875 55.266841888427734 39618.75 55.27104568481445 33412.6953125 55.27504348754883 23519.66796875 55.28011703491211 15136.3955078125 55.28302001953125 26474.263671875 55.28571319580078 35286.8203125 55.28806686401367 39477.5 55.293785095214844 27604.701171875 55.29644775390625 19776.16796875 55.30350112915039 20320.494140625 55.309410095214844 18407.216796875 55.31241226196289 13151.806640625 55.31547927856445 14582.5634765625 55.31769943237305 22766.02734375 55.32026290893555 11064.154296875 55.32440948486328 13370.1025390625 55.32971954345703 29015.228515625 55.33625411987305 11404.3759765625 55.341617584228516 25357.7109375 55.34639358520508 8728.470703125 55.348941802978516 8903.7275390625 55.35353469848633 17810.107421875 55.355777740478516 8973.2529296875 55.360164642333984 6465.47265625 55.36198425292969 6278.3515625 55.36558151245117 9044.1484375 55.37757873535156 8707.9775390625 55.40194320678711 5632.29248046875 65.7197494506836 6165.19970703125 70.96611022949219 10607.86328125 70.9713134765625 17576.59375 70.98316192626953 20822.224609375 70.98912811279297 25321.841796875 71.00159454345703 15848.634765625 71.00692749023438 17645.267578125 71.01062774658203 21513.46484375 71.01851654052734 18061.130859375 71.02568054199219 16977.771484375 71.03680419921875 13489.7421875 71.03851318359375 13236.193359375 71.04559326171875 13673.419921875 71.05706024169922 17432.228515625 71.06322479248047 10162.658203125 71.07023620605469 12140.4599609375 71.07437133789062 13816.6884765625 71.08025360107422 5959.20654296875 71.09174346923828 12452.267578125 71.104248046875 6937.74609375 85.29776000976562 14528.1533203125 85.31031036376953 15535.201171875 85.68965911865234 7313.81787109375 85.7090072631836 5141.072265625 85.71073913574219 5084.10400390625 88.35271453857422 6134.716796875 90.65106964111328 5969.95068359375 93.95925903320312 6848.62744140625 94.48475646972656 7509.6845703125 94.49676513671875 12769.259765625 94.50176239013672 13530.162109375 94.50910186767578 11294.2314453125 94.51263427734375 11964.3564453125 94.52684783935547 16165.185546875 94.53386688232422 18575.515625 94.54901885986328 14432.904296875 94.56210327148438 15035.4970703125 94.59309387207031 12151.8818359375 94.60384368896484 13320.7724609375 94.60987091064453 7851.505859375 94.62024688720703 9788.8046875 94.63066864013672 14868.58984375 94.6376953125 8114.54931640625 96.01240539550781 6668.84765625 96.04568481445312 77459.5625 101.36803436279297 5843.39208984375 102.39583587646484 7367.5517578125 103.17967224121094 7236.01416015625 108.0454330444336 8208.4599609375 116.04998779296875 21554.65625 131.03770446777344 12663.255859375 131.19210815429688 9530.7275390625 131.97622680664062 7824.23486328125 131.9907989501953 11594.880859375 132.0017547607422 9583.162109375 132.01954650878906 20660.2421875 132.03150939941406 9981.09375 132.0431365966797 12260.5927734375 132.0550537109375 7719.24267578125 132.06166076660156 10996.5771484375 132.0749053955078 11674.2119140625 132.08856201171875 5437.447265625 132.0923309326172 5332.111328125 132.13258361816406 14095.7978515625 137.99855041503906 6284.80859375 142.13034057617188 5954.47509765625 143.06150817871094 636835.125 144.0448455810547 11153.302734375 154.71002197265625 6350.17919921875 157.0517578125 10168.6826171875 157.07704162597656 139288.09375 158.06124877929688 112952.8515625 167.06167602539062 259698.78125 168.83428955078125 7840.81640625 168.89431762695312 7121.7783203125 168.90280151367188 6407.353515625 168.92770385742188 12807.0029296875 168.93968200683594 11376.107421875 168.94732666015625 9357.626953125 168.9591827392578 10260.568359375 168.96768188476562 17669.26171875 168.98109436035156 18670.755859375 168.99327087402344 15592.6396484375 169.00022888183594 22905.86328125 169.0045623779297 17795.275390625 169.01214599609375 18687.65625 169.01998901367188 25954.037109375 169.02688598632812 27040.654296875 169.04005432128906 41062.3984375 169.04637145996094 36038.46484375 169.0771484375 6786563.0 169.10011291503906 28570.958984375 169.10610961914062 38382.5078125 169.1114044189453 31402.701171875 169.11936950683594 35486.171875 169.1249237060547 26602.875 169.13265991210938 30877.23046875 169.13914489746094 26005.861328125 169.14480590820312 19524.94921875 169.15159606933594 16561.7265625 169.1591339111328 20858.390625 169.1658477783203 20271.087890625 169.1724853515625 17809.8984375 169.18536376953125 12173.23828125 169.19241333007812 14872.0029296875 169.19894409179688 13049.5390625 169.20556640625 11534.0703125 169.21145629882812 8611.2587890625 169.2259063720703 12103.0693359375 169.23080444335938 7749.3740234375 169.2460174560547 10323.3369140625 170.04869079589844 78641.8125 170.7046356201172 11017.072265625 170.7522735595703 13130.22265625 170.77098083496094 7659.61083984375 170.77919006347656 11891.58984375 170.78720092773438 7915.5673828125 170.79989624023438 10813.2265625 170.8065948486328 9884.6025390625 170.8213348388672 9097.984375 170.82705688476562 10749.1572265625 170.8333740234375 12925.2509765625 170.859130859375 9431.197265625 170.8668975830078 13660.4853515625 170.88064575195312 17237.87109375 170.88816833496094 13564.5859375 170.8948211669922 13473.3955078125 170.90737915039062 21195.6015625 170.92288208007812 15841.615234375 170.927978515625 19234.68359375 170.93621826171875 17214.896484375 170.94186401367188 19103.830078125 170.95472717285156 24921.11328125 170.96261596679688 21782.03125 170.96914672851562 22674.82421875 170.98216247558594 27158.736328125 170.9893035888672 29822.51953125 170.99586486816406 31706.955078125 171.01577758789062 41567.09765625 171.02346801757812 41198.4140625 171.0304718017578 43658.9140625 171.04327392578125 57095.4296875 171.05654907226562 73760.7890625 171.063720703125 71187.015625 171.09254455566406 13428577.0 171.1240997314453 72767.234375 171.13671875 63144.48046875 171.1503143310547 48920.49609375 171.15774536132812 42840.72265625 171.16537475585938 35961.17578125 171.1842041015625 41618.58984375 171.19297790527344 26340.5859375 171.19854736328125 27006.990234375 171.2108154296875 25544.48828125 171.21871948242188 23566.701171875 171.22622680664062 19528.05859375 171.23789978027344 19996.912109375 171.24569702148438 18094.630859375 171.25872802734375 18931.990234375 171.2724151611328 17329.83984375 171.28561401367188 17635.1953125 171.2992706298828 14954.138671875 171.31332397460938 16255.287109375 171.32559204101562 15993.255859375 171.3339080810547 11928.6142578125 171.3459930419922 14105.8642578125 171.35537719726562 9344.7236328125 171.3672637939453 10001.7236328125 171.37924194335938 9387.794921875 171.38790893554688 8369.13671875 171.3955078125 8254.466796875 171.40159606933594 10685.7548828125 171.4419403076172 7453.87158203125 171.4544677734375 7601.39794921875 171.46287536621094 6827.1396484375 171.74583435058594 10298.8173828125 183.0563201904297 24197.970703125 185.07168579101562 197049.078125 185.2775421142578 8651.9462890625 190.7935333251953 6608.73486328125 192.2457275390625 14975.1337890625 197.1436309814453 13187.326171875 197.1658935546875 14905.6318359375 197.2024383544922 16341.8955078125 197.26129150390625 14975.7548828125 197.32569885253906 19204.134765625 197.405029296875 14412.927734375 197.48683166503906 11020.578125 197.5691680908203 7597.36865234375 198.99844360351562 9919.4990234375 199.8089599609375 15475.103515625 206.082763671875 6835.72021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677245 PEPMASS=431.172241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677245 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677245 SCANS=644 107.90156555175781 4576.7490234375 109.94889068603516 5156.4580078125 112.90478515625 4329.4501953125 117.94747161865234 5082.10498046875 124.69698333740234 5138.15869140625 131.9970703125 9156.4169921875 132.00608825683594 10097.107421875 132.02345275878906 8839.7578125 132.03302001953125 5282.5732421875 132.05796813964844 9413.23046875 132.09426879882812 9428.458984375 132.1408233642578 9683.703125 132.1839141845703 6649.51708984375 136.6313934326172 5158.748046875 137.7097625732422 4971.86767578125 141.04432678222656 7881.58056640625 141.16148376464844 5535.1337890625 142.19674682617188 5713.51025390625 143.06138610839844 246056.9375 157.07754516601562 5678.4912109375 158.06101989746094 6154.2216796875 158.121826171875 4504.81689453125 166.62960815429688 6524.19189453125 166.70278930664062 5457.21240234375 167.06100463867188 9749.3642578125 169.07691955566406 462308.34375 170.04876708984375 8289.6328125 171.09259033203125 956170.4375 185.07139587402344 15835.359375 197.14608764648438 5569.49951171875 197.1714324951172 10741.203125 197.18911743164062 14657.880859375 197.20704650878906 8665.560546875 197.2250518798828 5948.4775390625 197.24024963378906 8740.5966796875 197.26966857910156 11260.0771484375 197.29067993164062 8213.6064453125 197.34031677246094 13391.58984375 197.4169464111328 11447.3701171875 198.9998321533203 6105.42626953125 199.8076934814453 13305.7353515625 205.715087890625 7141.91796875 214.934326171875 18646.654296875 214.94329833984375 14894.6962890625 214.98202514648438 28284.701171875 214.99057006835938 21555.8984375 215.0009307861328 30955.072265625 215.01028442382812 32879.85546875 215.01951599121094 31803.00390625 215.02943420410156 40870.34765625 215.03897094726562 45843.62890625 215.04794311523438 32803.0234375 215.08216857910156 6403727.0 215.11544799804688 38941.29296875 215.12429809570312 39111.41015625 215.1341094970703 39246.3125 215.14378356933594 37722.85546875 215.153076171875 30912.826171875 215.16268920898438 28718.068359375 215.1724853515625 28836.87890625 215.181640625 22254.82421875 215.201171875 22045.181640625 215.21029663085938 18555.677734375 216.08621215820312 13262.263671875 238.15591430664062 6301.587890625 260.3593444824219 10731.755859375 273.61248779296875 9601.66015625 280.72607421875 5623.42822265625 283.86431884765625 19030.44140625 288.7032470703125 5130.0576171875 325.9209899902344 6315.09765625 326.0915832519531 7181.60400390625 326.2190856933594 4796.140625 326.2480773925781 4945.01806640625 340.0592041015625 11191.08984375 341.1797790527344 34218.23828125 396.98699951171875 4998.54931640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677246 PEPMASS=453.153656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677246 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677246 SCANS=647 131.2088165283203 5694.73486328125 131.9765167236328 7604.73291015625 131.98831176757812 12662.8740234375 132.0073699951172 9027.6103515625 132.0338592529297 7741.96533203125 132.04354858398438 5638.3505859375 132.050048828125 7980.6669921875 132.05958557128906 6148.20263671875 132.07479858398438 12038.4169921875 132.08724975585938 7462.28466796875 132.10675048828125 8401.9140625 141.0212860107422 4621.1533203125 143.06138610839844 27167.771484375 169.07681274414062 57539.82421875 171.09226989746094 77636.9296875 173.5207977294922 5299.03466796875 192.27175903320312 7827.78857421875 197.1453857421875 14386.2509765625 197.1832275390625 8240.2822265625 197.22952270507812 13116.8125 197.3027801513672 11866.0107421875 197.3253936767578 7482.53662109375 197.3782196044922 6749.5517578125 198.99575805664062 8147.6328125 199.80831909179688 11874.5830078125 215.0822296142578 234779.96875 237.06407165527344 1081118.125 240.17169189453125 5145.9453125 260.3698425292969 9876.1044921875 271.1324462890625 9238.6240234375 273.611572265625 6813.93310546875 275.1527404785156 6164.0400390625 281.71820068359375 5919.974609375 283.8647766113281 18321.009765625 292.71588134765625 5097.84765625 326.0253601074219 9112.1162109375 326.223388671875 6468.8857421875 340.0773010253906 12671.1708984375 340.1321105957031 5192.77978515625 341.0810546875 7932.09375 341.1907653808594 31334.728515625 346.7447204589844 5120.97216796875 354.1326599121094 16914.00390625 409.2189636230469 5825.072265625 410.7042236328125 6974.1962890625 421.56622314453125 5452.65283203125 425.4254455566406 5011.0703125 462.8799743652344 8584.3505859375 463.0061950683594 6339.802734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677247 PEPMASS=215.082001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3_190131190023.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677247 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677247 SCANS=547 55.171539306640625 11020.3544921875 55.176761627197266 15965.79296875 55.17992401123047 21303.19921875 55.182762145996094 24718.130859375 55.1886100769043 24427.599609375 55.19220733642578 25645.861328125 55.1945915222168 24926.994140625 55.20097351074219 12798.18359375 55.20405197143555 29176.779296875 55.211734771728516 19056.57421875 55.214141845703125 17968.734375 55.21685028076172 18546.443359375 55.22496795654297 8353.6728515625 55.22675323486328 8823.0869140625 55.23000717163086 20238.623046875 55.234073638916016 8128.29052734375 55.23497772216797 7986.4375 55.238494873046875 20327.138671875 55.24168395996094 18507.1015625 55.247581481933594 8305.74609375 55.25098419189453 16407.005859375 55.2598762512207 9334.841796875 55.26285934448242 14143.451171875 55.266151428222656 4990.2958984375 55.26835632324219 7628.56396484375 55.271728515625 9203.30078125 55.27497863769531 15623.236328125 55.27789306640625 8756.29296875 55.28059005737305 6126.119140625 55.286922454833984 12058.76171875 55.29896545410156 6362.0205078125 55.31184387207031 5129.96826171875 55.313392639160156 5481.140625 57.76980972290039 5655.6513671875 59.16729736328125 5510.169921875 59.187278747558594 4810.24609375 66.45055389404297 4936.0224609375 70.8690185546875 6786.84423828125 70.87350463867188 11974.0126953125 70.87642669677734 7928.30322265625 70.88016510009766 7030.37744140625 70.8851318359375 13626.3427734375 70.89064025878906 20305.302734375 70.89337158203125 14075.3173828125 70.9010009765625 10671.193359375 70.90602111816406 14991.8291015625 70.91228485107422 11352.5966796875 70.91570281982422 12631.7548828125 70.9200439453125 7370.0400390625 70.92699432373047 12062.314453125 70.9333267211914 6503.40966796875 70.94132232666016 15363.802734375 70.94534301757812 8246.8994140625 70.95060729980469 7944.55224609375 70.95857238769531 12705.537109375 70.97463989257812 8933.9365234375 70.98643493652344 6219.544921875 71.0032958984375 6812.9931640625 71.24102783203125 5296.39111328125 75.0155258178711 6000.611328125 76.03174591064453 4358.76708984375 80.36643981933594 4410.52880859375 80.69239807128906 5287.15234375 83.61109924316406 5037.66748046875 84.61602020263672 4539.30615234375 85.27599334716797 6119.3681640625 85.28926086425781 12336.283203125 86.0248031616211 10541.26953125 92.05067443847656 51072.59765625 94.34794616699219 6245.45556640625 94.35265350341797 11129.7646484375 94.36595916748047 8730.1630859375 94.37406921386719 7631.7158203125 94.38003540039062 15339.4189453125 94.39175415039062 11074.8603515625 94.40113067626953 9853.439453125 94.40743255615234 7827.361328125 94.43106079101562 11827.4892578125 94.43932342529297 5724.9912109375 94.4460678100586 5264.81689453125 94.45314025878906 8000.0400390625 94.45960998535156 10337.5888671875 94.47850036621094 8294.0205078125 94.48625946044922 7969.09814453125 94.50392150878906 6737.03173828125 94.51583862304688 4872.2890625 94.53937530517578 6007.1025390625 106.09119415283203 4537.85009765625 107.58021545410156 5474.11474609375 116.05042266845703 32649.591796875 119.76304626464844 4715.59375 122.62171936035156 4534.56298828125 131.8090362548828 9758.875 131.81765747070312 7443.81591796875 131.83062744140625 4965.6943359375 131.89370727539062 14379.0400390625 131.93914794921875 9693.5595703125 132.00369262695312 4659.8544921875 132.98670959472656 5132.5869140625 133.08059692382812 5161.9541015625 139.10003662109375 4713.4990234375 142.0664520263672 15442.396484375 143.50050354003906 4732.953125 159.58349609375 5022.64990234375 162.6454620361328 5157.43310546875 166.66090393066406 6587.01171875 169.07630920410156 27370.73828125 171.09251403808594 91153.03125 185.72474670410156 5477.1220703125 191.68069458007812 5137.7021484375 192.2206573486328 5544.2392578125 196.80908203125 6100.4970703125 196.87840270996094 8165.08642578125 196.89559936523438 11361.6279296875 196.9254150390625 9907.873046875 196.9846649169922 10387.4140625 197.0040740966797 7406.068359375 197.02969360351562 7107.50439453125 197.05242919921875 13259.083984375 197.1138458251953 7090.9619140625 197.13160705566406 10595.47265625 199.03964233398438 9631.1865234375 199.84861755371094 10668.712890625 205.75143432617188 9942.009765625 214.17625427246094 5103.2607421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677248 PEPMASS=431.170898 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3_190131190023.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677248 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677248 SCANS=582 116.05073547363281 11971.21875 122.7448959350586 4630.048828125 131.19717407226562 6571.76708984375 131.81396484375 8063.2421875 131.83192443847656 8679.5546875 131.84136962890625 12369.3134765625 131.85519409179688 9826.208984375 131.88336181640625 8907.5087890625 131.8977813720703 8409.8935546875 131.91513061523438 8786.666015625 131.9589385986328 7216.86181640625 142.0659942626953 97896.5703125 144.08209228515625 12583.181640625 167.06068420410156 20079.080078125 169.07672119140625 93135.0078125 171.0924072265625 335521.59375 192.2503662109375 9479.53125 196.9082794189453 6705.2431640625 196.93028259277344 12829.4775390625 196.96263122558594 10938.111328125 196.9813995361328 7523.42236328125 197.0072479248047 12055.6064453125 197.07127380371094 7637.5048828125 197.08189392089844 6624.77880859375 197.09449768066406 6444.29638671875 197.14474487304688 8759.314453125 197.22406005859375 6489.9736328125 199.03329467773438 10268.115234375 199.8488006591797 9657.8369140625 205.75537109375 8454.93359375 214.84860229492188 14540.677734375 214.857421875 14419.1279296875 214.87705993652344 19279.66796875 214.88583374023438 14240.40625 214.92471313476562 23844.642578125 214.9336395263672 18435.697265625 214.94386291503906 26551.060546875 214.95262145996094 21971.15625 214.9817352294922 33843.0 214.9910125732422 32274.302734375 215.0104217529297 44857.75 215.01934814453125 38748.93359375 215.029541015625 58838.2421875 215.03855895996094 50444.27734375 215.04843139648438 50480.10546875 215.05789184570312 16135.697265625 215.08201599121094 8241797.5 215.10325622558594 30949.140625 215.11483764648438 45950.875 215.1247100830078 57251.5703125 215.13400268554688 49927.609375 215.14381408691406 50488.3828125 215.1530303955078 39899.42578125 215.1629180908203 39721.375 215.1722412109375 35480.79296875 215.181640625 29537.587890625 215.19161987304688 30683.275390625 215.20077514648438 26398.0703125 215.22015380859375 23867.775390625 215.22927856445312 20588.9296875 215.9972686767578 5016.78076171875 216.0033721923828 6085.4375 237.29808044433594 7655.3837890625 237.71865844726562 4356.7421875 260.4093933105469 10514.2158203125 271.10198974609375 15342.669921875 283.86395263671875 20669.56640625 325.5007019042969 7172.6044921875 325.56512451171875 6308.22607421875 325.66802978515625 11215.951171875 340.12548828125 10011.6904296875 340.2110900878906 5596.595703125 341.1688232421875 32699.89453125 344.685302734375 5327.23876953125 354.0950927734375 15617.693359375 371.5682373046875 5565.8134765625 384.4789733886719 7514.65966796875 387.17987060546875 16394.9375 END IONS BEGIN IONS TITLE=CCMSLIB00006677249 PEPMASS=453.154572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_plasma_neg_rep3_190131190023.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677249 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677249 SCANS=664 131.82669067382812 6254.5537109375 131.83680725097656 10130.8076171875 131.8550262451172 14988.8251953125 131.8872833251953 8896.314453125 131.9222412109375 6753.92138671875 131.94459533691406 5965.46728515625 131.95462036132812 6663.8984375 134.78305053710938 4980.3857421875 140.58706665039062 5112.20068359375 150.26795959472656 5062.62939453125 166.6592559814453 6812.6572265625 166.74893188476562 5810.7060546875 168.4069366455078 4981.56689453125 181.52488708496094 4769.126953125 189.86915588378906 6191.7431640625 192.17608642578125 6801.1064453125 196.87493896484375 6285.158203125 196.92330932617188 13575.4169921875 196.95819091796875 8128.234375 196.9785919189453 5872.2158203125 197.0105743408203 14353.3564453125 197.0728302001953 8409.212890625 197.1009521484375 8638.7626953125 197.1188201904297 8445.689453125 197.1563720703125 8684.8544921875 197.1800537109375 7096.6328125 197.2332763671875 7003.2275390625 199.0376434326172 8873.6962890625 199.84912109375 11619.4814453125 205.75213623046875 9233.08984375 223.63858032226562 5675.25537109375 225.87892150878906 6337.6591796875 260.4026794433594 12396.6396484375 267.5517578125 5922.60693359375 270.9958801269531 15951.2841796875 283.8636474609375 18258.80859375 325.4980163574219 7249.87353515625 325.6800842285156 5658.33154296875 325.7893981933594 5668.73681640625 334.27801513671875 4693.2568359375 340.1166076660156 12176.1923828125 341.1106262207031 36030.421875 341.7724914550781 5701.76806640625 353.9557189941406 15124.5537109375 354.01025390625 6983.68701171875 391.1428527832031 5202.77685546875 410.4981384277344 4989.091796875 439.8804016113281 4999.77197265625 448.5074157714844 5485.84765625 462.93524169921875 10396.6650390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677250 PEPMASS=215.083145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677250 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677250 SCANS=663 56.17839431762695 10876.3486328125 56.190494537353516 30833.44140625 56.19770050048828 24974.751953125 56.20223617553711 31984.84765625 56.20454406738281 26109.908203125 56.20975112915039 23717.17578125 56.21566390991211 37375.515625 56.2208366394043 15264.451171875 56.22441101074219 15577.80859375 56.22727966308594 20838.470703125 56.23091506958008 15386.939453125 56.233882904052734 14865.8740234375 56.23728561401367 20856.986328125 56.24102783203125 22644.662109375 56.2451057434082 21701.8359375 56.24919128417969 23173.822265625 56.25311279296875 15585.7041015625 56.254730224609375 13991.654296875 56.257469177246094 20890.30078125 56.26218032836914 14665.1064453125 56.27470779418945 18681.109375 56.28697967529297 15363.0458984375 56.28901290893555 14133.9697265625 56.29969787597656 12453.712890625 56.31325149536133 8031.46875 62.945743560791016 6453.220703125 65.61109924316406 6466.0029296875 70.34313201904297 6468.2470703125 70.95374298095703 5765.3720703125 72.16907501220703 18043.703125 72.17357635498047 8312.92578125 72.17835235595703 9413.587890625 72.18417358398438 18069.68359375 72.18730926513672 24600.28515625 72.1917495727539 15167.626953125 72.19703674316406 15907.96484375 72.20234680175781 21394.796875 72.20816040039062 12688.470703125 72.21549224853516 9582.9912109375 72.22187042236328 20173.4375 72.22787475585938 9859.6455078125 72.230712890625 6863.69140625 72.23487091064453 13473.373046875 72.24170684814453 23875.337890625 72.24857330322266 9314.931640625 72.25399017333984 10102.080078125 72.2607192993164 12673.486328125 72.2678451538086 9823.6806640625 72.27255249023438 9653.412109375 72.28591918945312 8267.0576171875 72.29082489013672 13055.513671875 72.30824279785156 7312.24755859375 72.32687377929688 5904.84716796875 75.8106918334961 6883.85205078125 85.1524887084961 9397.015625 85.16049194335938 16975.779296875 86.73583221435547 6905.85205078125 87.60193634033203 6038.70263671875 96.0459976196289 79659.109375 96.0747299194336 6438.126953125 96.07989501953125 5488.88671875 96.10047149658203 16061.830078125 96.10663604736328 13747.6884765625 96.11750030517578 10299.5322265625 96.12763214111328 14529.8408203125 96.16100311279297 17180.24609375 96.16838836669922 9506.421875 96.17366790771484 11697.9755859375 96.18401336669922 12579.7802734375 96.21216583251953 12075.7216796875 96.21883392333984 10417.3076171875 96.23273468017578 7269.32080078125 96.6329116821289 6954.142578125 108.04613494873047 9592.7734375 110.05561065673828 5946.724609375 112.9181137084961 6601.98681640625 116.0501480102539 13908.8203125 130.06716918945312 10369.421875 132.0464630126953 12006.1435546875 132.94654846191406 6061.5146484375 134.20738220214844 8337.7783203125 134.2166748046875 12057.1396484375 134.22744750976562 13322.0390625 134.23951721191406 8878.1416015625 134.2554168701172 6827.1826171875 134.2601318359375 6462.04833984375 134.29124450683594 8637.66796875 134.3083953857422 13971.470703125 134.35841369628906 10930.7568359375 134.40696716308594 8554.224609375 137.37301635742188 8697.6083984375 143.06202697753906 503154.125 147.74456787109375 6289.43359375 157.07769775390625 130363.71875 158.0616455078125 114538.6484375 166.4672393798828 6005.57763671875 167.06228637695312 239835.046875 168.86383056640625 9647.453125 168.8690643310547 6763.16845703125 168.90245056152344 10383.6240234375 168.91592407226562 9012.2021484375 168.9229278564453 10859.3037109375 168.93707275390625 7538.27099609375 168.94363403320312 8558.5205078125 168.94947814941406 11462.8154296875 168.95663452148438 10310.5361328125 168.96327209472656 12203.982421875 168.9694366455078 12376.6171875 168.97708129882812 12014.1689453125 168.98281860351562 14941.4736328125 168.99005126953125 14280.0859375 168.9962921142578 17661.697265625 169.00291442871094 18615.345703125 169.0093536376953 21278.427734375 169.0226287841797 26122.060546875 169.02964782714844 26386.22265625 169.0370635986328 29066.98828125 169.0422821044922 38987.7890625 169.05462646484375 34814.37109375 169.0778045654297 6556158.5 169.10826110839844 39411.390625 169.1212615966797 34726.12890625 169.12869262695312 25310.64453125 169.14105224609375 28372.54296875 169.15037536621094 16963.64453125 169.15476989746094 18540.421875 169.16526794433594 12876.8974609375 169.1741485595703 16347.80078125 169.18161010742188 15231.267578125 169.19325256347656 12312.986328125 169.20794677734375 11559.6328125 169.21961975097656 7502.552734375 169.22802734375 8497.03125 169.23919677734375 7627.9443359375 169.24740600585938 10238.8251953125 169.29226684570312 8503.220703125 170.0494384765625 75889.609375 170.44479370117188 10089.330078125 170.80067443847656 8249.5302734375 170.80657958984375 12673.8447265625 170.82003784179688 14349.103515625 170.86151123046875 10120.2880859375 170.8678436279297 14106.189453125 170.87466430664062 16628.115234375 170.88121032714844 17197.478515625 170.88800048828125 13850.328125 170.89434814453125 17389.048828125 170.90194702148438 13716.78515625 170.90838623046875 14909.0361328125 170.91464233398438 20265.576171875 170.92288208007812 12853.1923828125 170.9287567138672 18344.84375 170.93479919433594 25592.908203125 170.94277954101562 16204.451171875 170.94862365722656 22343.494140625 170.95558166503906 22053.78125 170.9622802734375 22993.498046875 170.97003173828125 20621.29296875 170.9753875732422 34349.7265625 170.98309326171875 23651.41796875 170.98928833007812 29174.390625 170.9962921142578 30292.833984375 171.00291442871094 33968.8359375 171.0094451904297 40412.91796875 171.0167694091797 36319.27734375 171.0229034423828 47789.83984375 171.0309600830078 38496.25 171.03639221191406 59926.66796875 171.04354858398438 56982.17578125 171.05052185058594 60447.3671875 171.05679321289062 77913.5390625 171.06387329101562 69000.1484375 171.06993103027344 67179.015625 171.09320068359375 11997652.0 171.11866760253906 56541.82421875 171.12428283691406 81651.6875 171.1315460205078 63342.73828125 171.1380157470703 64687.4453125 171.14462280273438 59805.83203125 171.15235900878906 41770.28515625 171.1580047607422 53263.57421875 171.16525268554688 41455.61328125 171.1716766357422 42646.74609375 171.1799774169922 27638.02734375 171.18496704101562 38300.875 171.1927032470703 26241.677734375 171.19888305664062 29885.623046875 171.20555114746094 29371.09765625 171.21347045898438 20044.46484375 171.21896362304688 27350.818359375 171.22637939453125 21049.634765625 171.2327423095703 22541.353515625 171.23976135253906 19426.748046875 171.24610900878906 21282.572265625 171.25442504882812 14744.5732421875 171.25978088378906 17656.83203125 171.26644897460938 19252.171875 171.27342224121094 17126.056640625 171.28102111816406 12346.4453125 171.28683471679688 15393.9970703125 171.29393005371094 14265.97265625 171.30056762695312 16089.4052734375 171.30738830566406 12406.8720703125 171.31451416015625 11368.6640625 171.3206024169922 13294.0888671875 171.32827758789062 9703.890625 171.3343048095703 11286.5966796875 171.34190368652344 9347.576171875 171.3477020263672 12428.5869140625 171.3748321533203 10688.2451171875 171.39492797851562 11111.4052734375 171.40357971191406 6111.32373046875 171.40859985351562 10073.1025390625 171.74307250976562 11820.7587890625 183.0564422607422 26229.60546875 185.0724334716797 212528.15625 198.3527069091797 9209.5361328125 199.11581420898438 14165.73046875 200.46945190429688 8023.17578125 200.494140625 15950.6572265625 200.52236938476562 11290.8662109375 200.58602905273438 8658.990234375 200.6049041748047 12588.6640625 200.6381072998047 13103.3056640625 200.6630401611328 15824.3134765625 200.72518920898438 9309.0732421875 200.7405548095703 9219.9599609375 205.21017456054688 9691.712890625 211.86692810058594 6438.8271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677251 PEPMASS=431.173615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677251 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677251 SCANS=664 134.18975830078125 6069.53466796875 134.22372436523438 8816.9384765625 134.2345733642578 7860.95166015625 134.24417114257812 7894.80419921875 134.27748107910156 9838.8525390625 134.2938995361328 5791.86962890625 134.31173706054688 11686.0078125 141.04666137695312 6534.45361328125 143.06190490722656 244769.96875 157.07797241210938 9422.5595703125 166.2539520263672 4875.013671875 167.0615234375 13239.244140625 169.07754516601562 475866.65625 171.09323120117188 935521.375 172.09474182128906 8563.5771484375 185.07228088378906 8551.3193359375 191.02577209472656 4466.7919921875 191.10169982910156 23460.5234375 191.12069702148438 20524.15625 191.30010986328125 7959.44775390625 192.3611297607422 10464.513671875 198.35272216796875 10391.892578125 199.1191864013672 12956.423828125 200.4888458251953 10323.708984375 200.5055389404297 13914.17578125 200.52362060546875 8102.65673828125 200.5801544189453 15101.0419921875 200.64610290527344 11590.0068359375 200.67340087890625 7801.4208984375 200.69715881347656 5670.8046875 200.7234344482422 9590.65625 200.75804138183594 7022.3984375 200.81024169921875 8693.5556640625 205.2196502685547 7610.193359375 214.83969116210938 11448.5830078125 214.84756469726562 8354.7333984375 214.85708618164062 8911.76171875 214.86785888671875 12832.2314453125 214.87547302246094 8004.1611328125 214.8963165283203 12934.900390625 214.9049530029297 10566.6767578125 214.91468811035156 11481.259765625 214.9249267578125 16918.568359375 214.9341278076172 14669.9775390625 214.94232177734375 11985.9365234375 214.95379638671875 22164.708984375 214.96131896972656 14975.08203125 214.97264099121094 23104.552734375 214.98146057128906 20988.806640625 214.99122619628906 22925.177734375 215.0004119873047 23694.431640625 215.01080322265625 34675.6171875 215.01893615722656 28302.9609375 215.0298309326172 43407.16015625 215.03854370117188 37806.60546875 215.0481414794922 35838.49609375 215.08290100097656 6459784.0 215.1157989501953 31534.609375 215.1245574951172 39396.03125 215.13375854492188 34265.90625 215.14395141601562 37161.921875 215.15249633789062 27061.166015625 215.16305541992188 30432.505859375 215.17210388183594 25143.328125 215.18165588378906 21517.138671875 215.1910400390625 19008.892578125 215.20135498046875 21565.15234375 215.2095489501953 14994.111328125 215.22012329101562 16615.455078125 215.22970581054688 16411.083984375 215.23876953125 13168.638671875 215.24850463867188 12567.4814453125 215.258544921875 14238.9990234375 215.2670440673828 10032.935546875 215.27735900878906 11502.9921875 215.286865234375 10531.29296875 215.2960205078125 9083.4365234375 215.30630493164062 10701.828125 215.31512451171875 7941.94189453125 216.08656311035156 67843.4609375 238.26644897460938 4950.35009765625 243.2902069091797 4520.712890625 259.7263488769531 10667.583984375 271.2592468261719 16259.81640625 273.6106872558594 10028.1728515625 278.47552490234375 6429.94287109375 279.52362060546875 6742.61669921875 283.862548828125 13332.6982421875 318.6019592285156 4590.6376953125 331.56494140625 7141.666015625 331.6937561035156 6570.9853515625 331.9405822753906 5858.02490234375 337.78387451171875 5044.28759765625 339.23614501953125 11037.5517578125 340.6452331542969 33918.53515625 340.6918640136719 6264.66162109375 340.762939453125 5130.921875 354.29913330078125 18338.908203125 384.6717834472656 6046.33544921875 398.385498046875 5244.3173828125 410.8987121582031 5979.84130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677252 PEPMASS=453.155334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677252 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677252 SCANS=671 131.27125549316406 7903.6484375 134.20289611816406 10053.306640625 134.2079620361328 9929.916015625 134.2379608154297 6467.45947265625 134.24749755859375 10784.5283203125 134.25355529785156 9515.0751953125 134.2820587158203 8343.767578125 134.3045196533203 9334.71875 134.32025146484375 8843.2490234375 166.64373779296875 6176.86572265625 169.07620239257812 10289.8408203125 171.09225463867188 5198.4541015625 198.35491943359375 10883.806640625 199.11778259277344 8577.1767578125 200.1980438232422 5201.00341796875 200.45077514648438 9560.1181640625 200.47341918945312 9085.3193359375 200.50209045410156 5763.42626953125 200.5325469970703 14347.44140625 200.5483856201172 7460.90087890625 200.59548950195312 14446.962890625 200.63824462890625 11223.13671875 200.67750549316406 10520.732421875 200.72119140625 9898.0732421875 205.2021026611328 7672.64892578125 215.08282470703125 20203.259765625 237.06459045410156 121000.09375 259.7086486816406 8789.0615234375 260.3700256347656 6298.435546875 271.2596435546875 10697.8837890625 279.3340759277344 6320.65283203125 279.8163146972656 9178.4013671875 279.8686218261719 4673.2373046875 280.007080078125 6632.98681640625 283.861572265625 14824.6640625 319.76092529296875 5873.158203125 329.3785400390625 5717.388671875 331.3409423828125 5920.97265625 331.5241394042969 4939.6748046875 339.21142578125 12051.2607421875 340.6603698730469 32245.689453125 340.7612609863281 5339.814453125 353.78228759765625 7429.5126953125 354.298095703125 12370.8388671875 362.9015808105469 4670.46533203125 369.45489501953125 5152.529296875 386.7321472167969 5290.8642578125 428.1265563964844 5141.48046875 442.2452392578125 5146.841796875 461.701904296875 8029.4775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677253 PEPMASS=215.083023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1_190203233919.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677253 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677253 SCANS=586 55.58633041381836 5503.71435546875 56.35140609741211 6326.30322265625 56.370365142822266 10431.4873046875 56.373138427734375 19230.98828125 56.376277923583984 20126.478515625 56.37928009033203 14761.935546875 56.38215255737305 23580.32421875 56.38685989379883 38145.69921875 56.39161682128906 20523.8203125 56.39432144165039 25586.283203125 56.398502349853516 23488.109375 56.401973724365234 15749.9921875 56.40622329711914 8959.8779296875 56.409095764160156 14398.5595703125 56.41136932373047 19752.55859375 56.41521453857422 7417.04248046875 56.419525146484375 15389.265625 56.424137115478516 14832.9833984375 56.427818298339844 8451.220703125 56.431671142578125 12750.470703125 56.43506622314453 12650.07421875 56.43777847290039 12261.5908203125 56.44057846069336 9270.283203125 56.44363784790039 7834.2861328125 56.44684982299805 13144.1328125 56.45166778564453 15353.05859375 56.45942306518555 9814.3564453125 56.463802337646484 6918.716796875 56.471405029296875 8930.2607421875 56.47670364379883 4363.927734375 56.48338317871094 6203.6943359375 56.48952865600586 6580.12060546875 62.47998046875 4936.13427734375 67.97396850585938 5750.04443359375 72.00934600830078 13762.5849609375 72.40245819091797 6709.8212890625 72.40449523925781 6220.61865234375 72.40814971923828 10408.6435546875 72.41178894042969 6488.18798828125 72.41548919677734 9235.0107421875 72.42222595214844 22170.189453125 72.42880249023438 13886.92578125 72.43336486816406 18610.333984375 72.43815612792969 15490.107421875 72.44464111328125 8780.6357421875 72.45423126220703 9512.6396484375 72.4587631225586 14250.419921875 72.46452331542969 4992.6689453125 72.46953582763672 11038.9443359375 72.47928619384766 10896.611328125 72.48184204101562 10244.767578125 72.48628997802734 8272.9365234375 72.49230194091797 11172.3359375 72.49809265136719 9041.185546875 72.50444030761719 8091.3154296875 72.51016235351562 8323.3349609375 72.51611328125 5928.65966796875 72.51751708984375 5965.56201171875 72.52214813232422 4821.169921875 78.03524017333984 7175.93212890625 85.13766479492188 15009.2236328125 86.02513122558594 296696.6875 86.30296325683594 4868.5556640625 91.98829650878906 7943.1328125 92.04188537597656 16662.224609375 92.04400634765625 12865.8515625 92.05098724365234 1898294.25 96.18054962158203 5404.98876953125 96.40410614013672 6953.5400390625 96.41043090820312 6984.41552734375 96.41563415527344 14714.49609375 96.42436218261719 7936.30615234375 96.43055725097656 12672.1435546875 96.43849182128906 14166.119140625 96.4499740600586 6661.38232421875 96.47189331054688 7004.45947265625 96.48603820800781 7550.3662109375 96.49541473388672 6685.8447265625 96.50794982910156 8266.7109375 96.51383209228516 7974.43115234375 96.52092742919922 6675.0810546875 96.53312683105469 4609.40625 102.72573852539062 9998.2939453125 103.24127960205078 5030.35791015625 114.69925689697266 5305.1904296875 116.05103302001953 1324460.75 116.06070709228516 6238.8671875 131.2714080810547 10011.1474609375 134.65541076660156 9910.6484375 134.6772003173828 14562.98046875 134.69322204589844 8474.845703125 134.7510986328125 5070.3173828125 134.7652587890625 9472.681640625 134.81517028808594 6192.4189453125 138.78170776367188 5297.34326171875 141.3119659423828 4860.95751953125 142.0666046142578 718440.5625 143.06170654296875 39986.84375 144.0828094482422 8100.57666015625 154.0664520263672 20201.671875 157.46624755859375 7194.05126953125 158.09048461914062 5514.22900390625 161.12445068359375 4634.884765625 166.20753479003906 5731.48046875 167.0592041015625 5897.15380859375 169.0775604248047 1052398.875 170.44619750976562 5356.998046875 170.9493408203125 7371.5341796875 170.95465087890625 6673.73779296875 170.97021484375 5118.75927734375 170.97549438476562 8725.8662109375 170.99061584472656 5411.72705078125 170.9959259033203 8651.5361328125 171.0103302001953 7940.34765625 171.01629638671875 11460.447265625 171.02296447753906 12648.7880859375 171.03106689453125 10112.6025390625 171.0365753173828 15774.8193359375 171.0434112548828 16570.71875 171.0501708984375 18613.546875 171.05697631835938 19510.494140625 171.06451416015625 17856.896484375 171.06980895996094 24395.578125 171.09310913085938 3629406.5 171.1242218017578 22301.875 171.1310272216797 22727.576171875 171.1383056640625 16016.1787109375 171.14492797851562 14151.9169921875 171.15142822265625 14605.6396484375 171.15847778320312 12180.0419921875 171.16514587402344 10735.044921875 171.17169189453125 11069.091796875 171.17901611328125 8169.53515625 171.1855926513672 8590.8076171875 171.19187927246094 9839.9375 171.20639038085938 5795.4873046875 171.21212768554688 9499.8427734375 173.60922241210938 4944.1025390625 176.2289581298828 5475.3076171875 192.36245727539062 8924.28515625 199.06466674804688 10595.90234375 201.12286376953125 7099.16845703125 201.1352081298828 7121.875 201.16921997070312 15347.1845703125 201.19366455078125 11345.40234375 201.21047973632812 7736.50146484375 201.25204467773438 11031.1962890625 201.2897186279297 5294.45947265625 201.2970733642578 5380.625 201.3338623046875 14610.2783203125 201.4150390625 9560.7001953125 205.19247436523438 8859.4248046875 205.9994354248047 5435.70654296875 217.76560974121094 5268.9541015625 224.61428833007812 6270.96337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677254 PEPMASS=431.173187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1_190203233919.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677254 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677254 SCANS=584 112.4967269897461 5429.85107421875 116.05103302001953 15118.4248046875 125.59656524658203 5286.94873046875 131.271240234375 6790.130859375 134.64019775390625 7943.6259765625 134.6829376220703 14314.681640625 134.7235870361328 8885.48046875 134.75685119628906 7108.234375 134.8038787841797 6077.41015625 142.06666564941406 100087.3359375 144.08155822753906 10264.328125 157.46559143066406 5685.2294921875 160.00526428222656 4694.8818359375 166.8323974609375 5308.97412109375 167.06204223632812 19150.169921875 169.0775146484375 106272.1015625 171.01531982421875 7146.59423828125 171.0931854248047 370335.6875 173.04209899902344 4462.52587890625 198.3068389892578 7804.83154296875 199.0638427734375 11714.9140625 201.11509704589844 7870.96923828125 201.1342010498047 4718.013671875 201.15965270996094 9200.927734375 201.1875457763672 13872.4130859375 201.25006103515625 8872.0966796875 201.2966766357422 9133.6064453125 201.32135009765625 13637.416015625 205.1900177001953 6585.51318359375 208.6044158935547 5232.2919921875 214.1697540283203 8222.4462890625 214.6872100830078 8597.9541015625 214.71551513671875 9125.6708984375 214.723876953125 6337.45166015625 214.75401306152344 14948.0751953125 214.8011474609375 12635.123046875 214.81005859375 10466.134765625 214.81961059570312 10119.6396484375 214.84878540039062 14510.7197265625 214.85675048828125 10871.3779296875 214.86795043945312 17689.51171875 214.8766632080078 13346.4482421875 214.88577270507812 12907.9658203125 214.8961639404297 17051.13671875 214.9054718017578 16749.05859375 214.9151611328125 18666.02734375 214.9237060546875 15476.7822265625 214.934326171875 23280.69140625 214.94395446777344 24461.48046875 214.9521026611328 19544.1328125 214.96290588378906 27708.30859375 214.97225952148438 28005.76171875 214.98155212402344 27930.17578125 214.99085998535156 29225.541015625 215.00123596191406 43758.30078125 215.00973510742188 36067.14453125 215.02011108398438 47467.1796875 215.02902221679688 44253.1953125 215.03916931152344 61215.51171875 215.04754638671875 43489.05859375 215.0828399658203 8559868.0 215.11610412597656 50277.7578125 215.12301635742188 41095.08984375 215.134521484375 57432.71484375 215.14346313476562 46177.9921875 215.15306091308594 39944.6796875 215.1625518798828 35240.0546875 215.17222595214844 33405.91015625 215.1819305419922 32443.625 215.19131469726562 28022.9921875 215.20057678222656 23876.5546875 215.2106170654297 25807.251953125 215.22015380859375 23157.458984375 215.22872924804688 17438.015625 215.23936462402344 20684.140625 215.24868774414062 19041.6171875 215.25807189941406 17361.09375 215.2677764892578 16770.302734375 215.27676391601562 13028.26953125 215.28700256347656 16120.572265625 215.29632568359375 14087.5478515625 215.30606079101562 13319.4560546875 215.3146514892578 10217.3203125 215.32571411132812 15890.1435546875 215.33291625976562 9240.3134765625 215.3446044921875 11946.4541015625 215.35299682617188 9279.908203125 215.39227294921875 9985.1171875 215.40121459960938 8257.5498046875 215.459228515625 7180.7021484375 215.46661376953125 5825.580078125 216.0034942626953 7239.20654296875 259.690185546875 11037.255859375 271.2607421875 14927.0439453125 273.611328125 8076.36376953125 278.8284606933594 4255.14697265625 280.17242431640625 7393.3173828125 283.86328125 14918.1865234375 332.6781005859375 6304.576171875 339.1546630859375 6176.923828125 339.192626953125 10719.388671875 340.5750732421875 33679.2578125 340.6361083984375 6607.970703125 349.0082702636719 5894.0341796875 354.29620361328125 11062.8896484375 410.90399169921875 10423.982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677255 PEPMASS=453.154755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep1_190203233919.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677255 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677255 SCANS=756 131.27130126953125 11039.669921875 134.55123901367188 6083.6201171875 134.5832061767578 9727.8466796875 134.5931854248047 11304.783203125 134.61428833007812 9898.3330078125 134.6378936767578 8760.1533203125 134.6583709716797 8561.875 134.67108154296875 9541.39453125 134.68450927734375 7943.30126953125 134.71762084960938 8710.7333984375 134.7642822265625 5942.03173828125 137.35118103027344 6603.50927734375 139.14193725585938 4915.79931640625 154.17063903808594 5267.93701171875 174.94107055664062 4033.53173828125 174.94505310058594 4086.534912109375 191.07745361328125 15380.193359375 191.1013641357422 27900.43359375 191.1223602294922 24996.658203125 192.3611297607422 8653.787109375 196.37899780273438 4922.2587890625 198.31068420410156 5019.49072265625 199.06591796875 10084.3427734375 201.04010009765625 11274.0078125 201.07730102539062 8966.7490234375 201.10438537597656 6864.25341796875 201.1298370361328 10676.8525390625 201.1586456298828 10339.62890625 201.18089294433594 5694.111328125 201.2035675048828 16271.5927734375 201.28231811523438 8677.3720703125 201.3650665283203 5752.109375 205.1809539794922 8658.63671875 207.94964599609375 5047.42529296875 225.0653839111328 12076.8037109375 248.1686248779297 4825.96630859375 259.6795654296875 9604.0625 271.26129150390625 15595.76171875 283.8621520996094 9672.169921875 313.037353515625 5077.87158203125 332.4561462402344 5744.078125 332.4813232421875 5538.9873046875 332.664794921875 8528.0654296875 332.7869567871094 6506.22705078125 339.1744689941406 14363.2587890625 340.4961242675781 4804.77392578125 340.55133056640625 34206.109375 340.6531677246094 5774.71875 354.29693603515625 15880.439453125 363.3824157714844 4993.3583984375 384.7033996582031 4825.63818359375 407.27490234375 5146.32763671875 420.0115661621094 5876.16845703125 461.656982421875 14157.556640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677256 PEPMASS=215.083267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677256 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677256 SCANS=656 55.6985969543457 5731.12060546875 56.181861877441406 7525.8681640625 56.18427658081055 8881.171875 56.190040588378906 11132.5302734375 56.194366455078125 22125.810546875 56.19615173339844 23926.099609375 56.198917388916016 14102.8505859375 56.20280456542969 14935.4775390625 56.207332611083984 31755.845703125 56.209747314453125 20016.01171875 56.21491241455078 38650.69140625 56.21782684326172 16100.3232421875 56.22193908691406 28778.611328125 56.22507858276367 12047.8525390625 56.22906494140625 10677.619140625 56.23208236694336 17562.83984375 56.23502731323242 22559.875 56.23850631713867 16786.267578125 56.243568420410156 17143.322265625 56.24673843383789 14664.1162109375 56.25107955932617 15547.0439453125 56.25392150878906 11214.8701171875 56.25625991821289 14279.1796875 56.25905990600586 11141.9130859375 56.26050567626953 8890.8330078125 56.26479721069336 17968.068359375 56.26863098144531 4565.02587890625 56.27300262451172 14912.4091796875 56.27720642089844 20672.64453125 56.28539276123047 8360.5400390625 56.28924560546875 16424.44140625 56.29757308959961 9591.453125 56.301414489746094 13286.1923828125 56.312007904052734 5111.40625 56.314109802246094 7278.9609375 61.7879524230957 7187.26318359375 67.6674575805664 5614.21142578125 72.16617584228516 5908.24267578125 72.17064666748047 6980.25048828125 72.17475891113281 14481.0341796875 72.17945861816406 13421.798828125 72.18412017822266 5507.39599609375 72.18524932861328 5216.0673828125 72.19185638427734 24524.32421875 72.19735717773438 13085.5244140625 72.20245361328125 19328.0625 72.20915985107422 12457.7587890625 72.21257781982422 10047.4033203125 72.21784210205078 9707.5400390625 72.22346496582031 4594.44677734375 72.23056030273438 19682.044921875 72.23661804199219 9889.1513671875 72.24128723144531 16919.8984375 72.24835968017578 12975.0908203125 72.25870513916016 17630.0078125 72.2690200805664 11097.708984375 72.27590942382812 6934.6318359375 72.28196716308594 6513.8310546875 72.287109375 9008.490234375 72.29267883300781 7454.9052734375 72.50770568847656 6929.85205078125 75.17217254638672 4755.3310546875 85.16592407226562 19041.935546875 93.6054916381836 5282.82958984375 96.04608154296875 74105.8046875 96.08734893798828 10197.53515625 96.10739135742188 12234.029296875 96.11422729492188 17843.291015625 96.12728881835938 16629.982421875 96.14315795898438 6012.41259765625 96.15713500976562 7379.75341796875 96.16521453857422 13906.29296875 96.18242645263672 12725.0751953125 96.21038818359375 8054.09716796875 96.21797943115234 9723.48046875 96.22563934326172 8882.4716796875 96.24541473388672 7502.95361328125 96.2524642944336 7367.98876953125 102.72620391845703 9774.55078125 108.0454330444336 8156.1123046875 115.81674194335938 5746.47412109375 116.05081176757812 20114.705078125 120.6471939086914 5823.3134765625 120.82575225830078 5883.4150390625 128.01644897460938 6159.33740234375 131.27186584472656 9640.546875 134.23194885253906 14711.294921875 134.2783660888672 10851.853515625 134.28944396972656 7336.3916015625 134.29786682128906 10200.158203125 134.3204803466797 9021.939453125 134.33303833007812 6130.45361328125 134.3447723388672 8924.04296875 134.36947631835938 7208.3857421875 134.404052734375 5981.66455078125 134.4160919189453 5746.5888671875 137.3650360107422 6333.60791015625 138.47474670410156 5371.43798828125 141.04617309570312 5485.240234375 143.0620574951172 630836.6875 144.04615783691406 7575.98974609375 146.67787170410156 5492.6787109375 157.0542449951172 7611.72705078125 157.0778045654297 135187.078125 157.46572875976562 7106.427734375 158.06175231933594 133414.03125 166.2153778076172 5555.27685546875 167.062255859375 259998.296875 168.8516387939453 6030.03515625 168.85647583007812 11011.435546875 168.90245056152344 11439.798828125 168.9228973388672 10510.0673828125 168.92979431152344 13076.361328125 168.9371795654297 8124.8623046875 168.9427947998047 11843.0 168.9498748779297 11205.6640625 168.95794677734375 10025.56640625 168.9629669189453 15068.4384765625 168.96926879882812 15027.029296875 168.98245239257812 19456.623046875 168.99571228027344 21701.005859375 169.00393676757812 18292.19140625 169.0093536376953 23844.482421875 169.01597595214844 27623.810546875 169.02890014648438 36785.609375 169.03709411621094 29182.83203125 169.04283142089844 35245.15234375 169.049072265625 40017.69140625 169.05517578125 25574.75390625 169.07785034179688 6890083.0 169.10289001464844 34565.96484375 169.109130859375 37958.44921875 169.1167755126953 31734.185546875 169.1215362548828 37908.65625 169.1345672607422 34729.37890625 169.14260864257812 20046.162109375 169.1545867919922 23939.634765625 169.1681671142578 15762.5859375 169.17706298828125 13007.5927734375 169.18148803710938 15145.30078125 169.19044494628906 10875.2451171875 169.20123291015625 13162.765625 169.21475219726562 10789.9482421875 169.22190856933594 9277.0576171875 169.22901916503906 7693.4619140625 169.23953247070312 8631.208984375 169.2481231689453 8091.2529296875 169.260498046875 7037.8603515625 169.2860107421875 6600.6845703125 169.29432678222656 7922.19140625 169.31787109375 6092.052734375 170.0496063232422 74131.6484375 170.7742919921875 6935.53857421875 170.77975463867188 12263.923828125 170.81411743164062 11798.591796875 170.8200225830078 15706.205078125 170.82794189453125 8941.1455078125 170.83389282226562 12511.4462890625 170.8408966064453 12411.037109375 170.84828186035156 14008.9404296875 170.8538818359375 20433.466796875 170.86257934570312 12162.37109375 170.8672637939453 21270.423828125 170.88731384277344 24659.396484375 170.895263671875 14091.9814453125 170.90135192871094 18428.830078125 170.9086151123047 17209.775390625 170.91477966308594 21363.197265625 170.92236328125 14903.2685546875 170.92886352539062 18285.486328125 170.93502807617188 24063.44140625 170.94192504882812 25201.728515625 170.94940185546875 20485.755859375 170.95521545410156 29027.466796875 170.96231079101562 25683.533203125 170.96987915039062 21831.5 170.9757080078125 30796.16015625 170.98239135742188 34798.41015625 170.98976135253906 29135.908203125 170.99591064453125 38247.2734375 171.0031280517578 34979.234375 171.00965881347656 40370.73828125 171.01632690429688 46066.7578125 171.02340698242188 45390.5859375 171.02969360351562 59477.0390625 171.0374755859375 48037.1484375 171.04312133789062 73202.828125 171.05081176757812 63499.5546875 171.05677795410156 83864.6328125 171.06373596191406 79040.6640625 171.07017517089844 64415.91796875 171.0931854248047 13009873.0 171.11810302734375 70149.84375 171.12452697753906 85949.3046875 171.13160705566406 69340.6640625 171.13766479492188 81449.5859375 171.14544677734375 53047.01171875 171.15126037597656 64569.1953125 171.1586456298828 46286.4375 171.1651611328125 44176.28515625 171.17176818847656 44663.51953125 171.178955078125 35461.1015625 171.18528747558594 38462.08984375 171.19227600097656 33564.89453125 171.19903564453125 31007.66796875 171.20567321777344 29755.103515625 171.21316528320312 23790.677734375 171.218994140625 29088.50390625 171.22616577148438 24499.708984375 171.23294067382812 24258.560546875 171.23968505859375 21570.841796875 171.2462615966797 22982.978515625 171.25440979003906 15833.9765625 171.25958251953125 22477.095703125 171.26669311523438 19819.294921875 171.27352905273438 17403.353515625 171.28065490722656 15296.4931640625 171.28701782226562 17073.3515625 171.29354858398438 21122.279296875 171.30661010742188 20209.75390625 171.31411743164062 16285.810546875 171.32212829589844 11895.5634765625 171.32711791992188 15657.517578125 171.33546447753906 10524.9189453125 171.34085083007812 14512.453125 171.3493194580078 9885.439453125 171.3544158935547 13498.201171875 171.36952209472656 9477.9833984375 171.3745880126953 13880.7314453125 171.38864135742188 11142.1669921875 171.39523315429688 10806.4462890625 171.40280151367188 8392.9501953125 171.4088592529297 10927.3623046875 171.42393493652344 7419.65966796875 171.42893981933594 11321.0322265625 171.44239807128906 9927.84765625 171.48980712890625 12533.8583984375 171.5169219970703 7026.83251953125 171.5306396484375 8776.9306640625 183.0572052001953 16131.955078125 185.0723114013672 235386.28125 198.34913635253906 8588.4462890625 199.11260986328125 13720.06640625 200.5083770751953 14418.5166015625 200.5726776123047 6871.09033203125 200.59141540527344 17726.16015625 200.63259887695312 10422.357421875 200.65634155273438 6539.69189453125 200.6851348876953 6505.02294921875 200.7099609375 13533.845703125 200.7721405029297 7253.41064453125 200.7919921875 9204.3193359375 205.20233154296875 9765.296875 214.49517822265625 6612.291015625 215.08303833007812 253183.671875 216.08668518066406 63479.47265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677257 PEPMASS=431.173828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677257 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677257 SCANS=658 117.59146118164062 5053.2294921875 120.18167877197266 4784.970703125 133.8134307861328 5336.93505859375 134.24215698242188 13953.34765625 134.26895141601562 8437.1201171875 134.28443908691406 8642.9296875 134.3037567138672 6860.79443359375 134.33824157714844 12562.177734375 134.38478088378906 7430.17724609375 137.35989379882812 6756.0888671875 141.04649353027344 7059.66259765625 143.06187438964844 226109.703125 143.2692413330078 6258.96435546875 144.0647735595703 6861.521484375 157.46014404296875 5522.3974609375 164.29867553710938 5417.5947265625 166.2084197998047 8836.2470703125 167.06089782714844 11243.4091796875 169.07748413085938 487209.375 170.06838989257812 5382.3271484375 171.09320068359375 967231.9375 172.09642028808594 8879.8955078125 185.0708465576172 7069.02978515625 192.3502197265625 6713.205078125 199.11306762695312 13031.3779296875 200.51437377929688 11711.8076171875 200.540771484375 8771.4833984375 200.56405639648438 8344.4501953125 200.59310913085938 10300.1201171875 200.62428283691406 9888.60546875 200.64381408691406 7219.728515625 200.6910400390625 10955.5283203125 200.77549743652344 8953.78515625 200.8616485595703 7248.39794921875 205.19711303710938 7669.52587890625 214.01596069335938 6750.97998046875 214.7255401611328 6438.41455078125 214.73257446289062 4922.1259765625 214.78240966796875 8295.9638671875 214.79110717773438 7508.89794921875 214.80099487304688 10207.185546875 214.80902099609375 7396.107421875 214.82997131347656 11767.6904296875 214.848876953125 9884.904296875 214.85794067382812 10790.197265625 214.86624145507812 7490.3349609375 214.87783813476562 17210.375 214.8961181640625 12265.9208984375 214.90599060058594 13595.5888671875 214.9127197265625 9158.1396484375 214.92486572265625 16210.744140625 214.93450927734375 18074.595703125 214.94264221191406 13394.244140625 214.95303344726562 17692.5390625 214.962890625 20352.93359375 214.97195434570312 19073.15625 214.9818572998047 23430.5859375 214.99095153808594 22390.47265625 215.00076293945312 27059.48046875 215.01068115234375 33147.13671875 215.01907348632812 28167.5390625 215.029541015625 39131.37890625 215.0389862060547 42938.6328125 215.04776000976562 35678.28125 215.08282470703125 6575140.0 215.11561584472656 32066.17578125 215.12437438964844 35931.796875 215.13412475585938 38222.63671875 215.1438446044922 37673.078125 215.1529998779297 30156.2578125 215.16270446777344 28905.4453125 215.17208862304688 24358.6171875 215.18165588378906 22531.724609375 215.19168090820312 23975.841796875 215.20091247558594 19014.765625 215.2088623046875 13207.0224609375 215.2204132080078 18925.166015625 215.22926330566406 14882.4287109375 215.2388458251953 13370.9794921875 215.24884033203125 14632.3271484375 215.25830078125 13182.87109375 215.267333984375 10163.49609375 215.2777099609375 14186.9306640625 215.2862091064453 10696.228515625 215.2962646484375 10305.7080078125 215.30616760253906 10488.3310546875 215.314453125 7553.6259765625 215.32574462890625 10830.7412109375 215.3329315185547 6741.0546875 215.344970703125 11553.1826171875 215.35205078125 7287.40625 216.0867156982422 68021.34375 228.40501403808594 7161.373046875 254.29653930664062 6623.443359375 254.7987823486328 5024.93408203125 259.69903564453125 13436.0078125 270.3916931152344 5960.8232421875 271.25018310546875 8281.12890625 273.6152648925781 6916.76904296875 279.55078125 8352.02734375 280.7529296875 6582.02978515625 283.8631896972656 12512.94921875 331.4497985839844 8194.044921875 331.584228515625 7023.443359375 331.61676025390625 5482.94970703125 331.6280212402344 5359.697265625 339.1975402832031 10511.5068359375 340.6744384765625 28869.671875 353.79730224609375 6034.666015625 425.93939208984375 5814.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006677258 PEPMASS=453.155609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677258 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677258 SCANS=661 122.38981628417969 5472.67724609375 131.27154541015625 11839.236328125 134.2344970703125 5631.69140625 134.24252319335938 5367.20361328125 134.2593231201172 4112.56298828125 134.27024841308594 14188.396484375 134.28323364257812 7940.19482421875 134.31600952148438 8109.078125 134.32774353027344 6798.1220703125 134.34718322753906 10017.7548828125 134.39419555664062 8996.369140625 143.06239318847656 22869.96484375 153.0655975341797 5572.1396484375 157.4658203125 5737.68701171875 166.21067810058594 6223.185546875 169.07723999023438 39802.9765625 171.09304809570312 45172.6953125 172.0891571044922 5829.6640625 173.60687255859375 6770.36474609375 181.18685913085938 4521.01904296875 191.013671875 7296.6171875 191.08876037597656 20755.857421875 191.10972595214844 27554.216796875 195.8546600341797 5021.1572265625 198.355712890625 8224.125 199.1141815185547 7275.4453125 200.5391082763672 8631.283203125 200.55857849121094 14874.90234375 200.58872985839844 9997.5673828125 200.60911560058594 7580.2724609375 200.63906860351562 10411.724609375 200.69659423828125 10486.953125 200.72866821289062 8135.69970703125 200.75555419921875 5204.9755859375 200.77456665039062 7017.39404296875 200.79312133789062 7934.03564453125 200.8167266845703 5843.6611328125 200.86801147460938 4305.24951171875 200.93992614746094 5015.564453125 205.1999969482422 7550.5927734375 214.33004760742188 5905.58349609375 215.0826416015625 136037.75 222.16954040527344 5151.1396484375 225.32916259765625 4901.31884765625 228.7469940185547 5657.08349609375 237.0648651123047 633898.875 259.7024841308594 8564.0078125 271.2597961425781 17174.87109375 273.6109924316406 8002.88134765625 274.4616394042969 5913.39111328125 280.3054504394531 5955.8203125 283.86492919921875 13236.3359375 294.7230224609375 5968.0234375 308.6385498046875 5193.69677734375 331.666015625 5941.44140625 332.1343688964844 5280.431640625 339.20428466796875 10155.0673828125 340.62139892578125 20605.560546875 340.65972900390625 22123.138671875 340.7279357910156 6322.57763671875 354.30145263671875 10292.54296875 384.41595458984375 5450.58837890625 391.4965515136719 5060.37255859375 459.8468933105469 6004.83447265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677259 PEPMASS=215.082962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2_190203235221.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677259 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677259 SCANS=584 51.18385696411133 6289.43701171875 56.418006896972656 7705.076171875 56.420692443847656 6466.00341796875 56.42743682861328 17619.07421875 56.430110931396484 25337.3359375 56.43241882324219 18029.072265625 56.442935943603516 32546.51953125 56.447235107421875 15200.7548828125 56.451175689697266 19877.20703125 56.45473861694336 15355.6103515625 56.45625686645508 11706.3046875 56.45927429199219 32595.82421875 56.462158203125 24742.087890625 56.46516418457031 13006.736328125 56.473026275634766 12126.6494140625 56.47633361816406 4948.7607421875 56.47897720336914 15878.5703125 56.48418045043945 13811.23828125 56.48637771606445 18152.912109375 56.491363525390625 15785.7509765625 56.496055603027344 11591.7255859375 56.49877166748047 8103.36865234375 56.500579833984375 10818.9521484375 56.50433349609375 14156.521484375 56.507171630859375 8823.126953125 56.51085662841797 6426.28466796875 56.51303482055664 10645.2353515625 56.516658782958984 14301.4033203125 56.51934051513672 12068.3125 56.525306701660156 7238.17529296875 56.5292854309082 8748.755859375 56.5315055847168 8351.044921875 56.538021087646484 5695.6201171875 56.54138946533203 9131.8662109375 56.55387496948242 5566.1533203125 56.556434631347656 6060.7998046875 60.071937561035156 5403.26025390625 65.64585876464844 4967.82373046875 72.00935363769531 16470.55859375 72.47513580322266 9166.12890625 72.47920227050781 12730.4716796875 72.49627685546875 24209.115234375 72.50579833984375 11924.638671875 72.51366424560547 15806.16796875 72.51798248291016 17630.54296875 72.52285766601562 7711.88623046875 72.52886199951172 12811.240234375 72.53378295898438 10879.8798828125 72.5386962890625 7598.0517578125 72.5463638305664 13216.8779296875 72.55325317382812 12484.53515625 72.55964660644531 11469.9296875 72.56483459472656 7735.509765625 72.5708236694336 8809.2294921875 72.577880859375 8496.4326171875 72.5842056274414 6086.1630859375 72.61441040039062 6148.04541015625 72.61931610107422 4595.259765625 77.3045425415039 5097.76904296875 78.03516387939453 6204.7763671875 78.84242248535156 4649.841796875 85.15522766113281 16666.107421875 86.02517700195312 392149.375 92.04176330566406 19042.7734375 92.05101013183594 2324069.25 96.47976684570312 5530.609375 96.48648071289062 7234.15966796875 96.51358795166016 16052.1484375 96.51971435546875 7112.36767578125 96.52762603759766 4815.60400390625 96.53321075439453 11660.34375 96.5394287109375 12671.203125 96.54591369628906 7957.318359375 96.5607681274414 9170.400390625 96.56970977783203 12557.6953125 96.58910369873047 11104.671875 96.59445190429688 5220.78515625 96.60060119628906 5657.9873046875 96.61087036132812 7918.9794921875 96.63160705566406 4761.61962890625 96.63832092285156 7654.18115234375 96.66566467285156 5791.49609375 108.04113006591797 4248.0712890625 109.49080657958984 5493.73828125 116.03052520751953 11930.205078125 116.05106353759766 1755161.75 116.0682373046875 13035.8232421875 116.07576751708984 10557.55859375 116.08035278320312 5631.71044921875 116.08354187011719 7833.68994140625 119.33544921875 5000.59326171875 122.8251724243164 4727.9326171875 131.2711639404297 8037.97412109375 134.66835021972656 4820.12451171875 134.78851318359375 12372.384765625 134.7985382080078 9819.4990234375 134.83316040039062 12220.4638671875 134.84518432617188 4462.755859375 134.86676025390625 11462.7666015625 134.87713623046875 8267.89453125 134.8902130126953 9557.6396484375 134.9383087158203 9123.1025390625 134.94932556152344 5833.35205078125 137.3445587158203 7212.54638671875 142.06666564941406 926937.875 143.06178283691406 59772.12109375 146.05943298339844 6071.4267578125 154.06643676757812 39397.26171875 157.46517944335938 6755.62255859375 169.05514526367188 6534.66748046875 169.07762145996094 1300123.625 170.92933654785156 4925.22314453125 170.93487548828125 8716.30078125 170.95668029785156 5747.73876953125 170.9623565673828 9117.94140625 170.96878051757812 10115.0078125 170.9827880859375 8635.4423828125 170.9893341064453 10418.658203125 170.99578857421875 12970.6640625 171.0090789794922 20047.60546875 171.02268981933594 17667.732421875 171.0302276611328 15805.6953125 171.03652954101562 20183.005859375 171.04348754882812 20814.9609375 171.05068969726562 20467.75 171.0567626953125 26616.806640625 171.0642852783203 24141.369140625 171.0699462890625 31812.1640625 171.09315490722656 4526632.0 171.1240692138672 31314.84375 171.13197326660156 21455.798828125 171.1377716064453 26239.12109375 171.144775390625 20362.341796875 171.15151977539062 18786.70703125 171.15863037109375 14637.400390625 171.16502380371094 15437.4140625 171.17184448242188 14438.552734375 171.17857360839844 13324.9384765625 171.18580627441406 9692.0185546875 171.19219970703125 10396.515625 171.19882202148438 11093.6845703125 171.20631408691406 7469.26025390625 171.21263122558594 8864.3984375 171.2190399169922 8710.1376953125 191.0768280029297 8838.306640625 191.09844970703125 11703.3994140625 191.10830688476562 13732.0712890625 191.12477111816406 12583.6904296875 192.36175537109375 8501.5439453125 199.0614471435547 14085.2421875 201.3278350830078 8163.76611328125 201.34490966796875 14652.23828125 201.38697814941406 7832.474609375 201.41598510742188 11284.6259765625 201.44522094726562 10227.3544921875 201.47027587890625 14114.38671875 201.5133514404297 13178.7568359375 201.6000518798828 11655.923828125 205.16677856445312 9142.818359375 215.39610290527344 4785.74560546875 222.4243927001953 4774.44384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677260 PEPMASS=431.173248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2_190203235221.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677260 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677260 SCANS=583 106.61844635009766 4722.61865234375 115.39659118652344 4976.7490234375 116.05152130126953 6612.41357421875 129.34947204589844 5037.7822265625 131.27040100097656 10392.5380859375 131.6284942626953 5044.54833984375 134.7766876220703 5635.1083984375 134.82118225097656 8643.4111328125 134.83953857421875 12728.787109375 134.8649444580078 7394.65185546875 134.89353942871094 7518.31689453125 134.90838623046875 9283.486328125 134.9229278564453 8479.5947265625 134.93341064453125 10574.0986328125 134.9639892578125 6307.59521484375 134.98208618164062 6309.67529296875 138.1039276123047 6434.3525390625 142.06651306152344 119222.1328125 144.08212280273438 11325.1904296875 166.18630981445312 4900.51806640625 166.1974334716797 6292.830078125 167.0620880126953 21769.607421875 169.07745361328125 108819.015625 171.09317016601562 372359.15625 187.39561462402344 6527.18994140625 189.56515502929688 5422.107421875 192.35910034179688 7681.134765625 195.38783264160156 5403.984375 198.30088806152344 8834.923828125 199.06137084960938 10187.93359375 201.38861083984375 10833.626953125 201.40296936035156 10094.8212890625 201.44668579101562 7590.26953125 201.45863342285156 8643.9677734375 201.46876525878906 8189.13134765625 201.52024841308594 6767.92041015625 201.55824279785156 11802.486328125 201.64915466308594 9266.0361328125 201.67938232421875 6758.29296875 205.182373046875 5741.38134765625 206.17462158203125 4256.2451171875 206.1837921142578 4227.59521484375 214.7252197265625 8776.1298828125 214.7728729248047 11261.7744140625 214.79156494140625 10136.7353515625 214.80079650878906 9354.318359375 214.8104248046875 8377.005859375 214.81944274902344 11643.1064453125 214.8297119140625 16262.0595703125 214.83807373046875 10580.5546875 214.84803771972656 11601.2783203125 214.8580780029297 14458.3544921875 214.86720275878906 13408.560546875 214.87722778320312 15601.7236328125 214.88587951660156 12914.224609375 214.8957977294922 15211.9267578125 214.90606689453125 20323.5859375 214.91357421875 13923.5634765625 214.92471313476562 21603.974609375 214.9345703125 22728.236328125 214.95372009277344 29403.013671875 214.96202087402344 22675.55859375 214.97251892089844 30116.7421875 214.98129272460938 26862.494140625 214.99124145507812 33020.50390625 215.00106811523438 39596.9609375 215.00994873046875 36602.421875 215.02008056640625 47305.31640625 215.02920532226562 46498.16796875 215.03890991210938 52116.4609375 215.04795837402344 46617.71484375 215.08282470703125 8589955.0 215.11517333984375 41330.40234375 215.12466430664062 52720.4296875 215.1341552734375 51007.03125 215.14356994628906 46522.79296875 215.15309143066406 39869.8125 215.16220092773438 32678.404296875 215.17250061035156 36433.96875 215.1818084716797 31220.41015625 215.1912384033203 27842.00390625 215.20079040527344 24816.703125 215.2102813720703 22840.87109375 215.22007751464844 23067.671875 215.22947692871094 20600.388671875 215.2389678955078 19228.064453125 215.2489471435547 19558.85546875 215.2572021484375 14377.28515625 215.26821899414062 19147.173828125 215.27691650390625 13996.8603515625 215.2863006591797 12873.2529296875 215.29684448242188 16036.8154296875 215.30519104003906 11394.6630859375 215.3157501220703 13697.544921875 215.3248291015625 11530.8134765625 215.33511352539062 12226.2060546875 215.35435485839844 15176.07421875 215.3624267578125 9484.87890625 215.3731231689453 10757.8994140625 215.3818359375 8423.9052734375 215.39219665527344 9044.3134765625 215.4003448486328 6573.99755859375 215.4115447998047 9930.2861328125 215.4197998046875 6928.0595703125 215.43069458007812 9604.177734375 215.4390869140625 6619.470703125 215.46900939941406 9302.9873046875 215.47601318359375 5076.9951171875 216.0042266845703 12469.1005859375 259.67840576171875 8864.7373046875 267.1957702636719 4882.62841796875 271.260009765625 16503.775390625 280.12530517578125 7403.66650390625 280.3391418457031 4058.882568359375 280.3612365722656 5145.42724609375 282.4923095703125 6490.451171875 283.8619079589844 15686.373046875 286.00543212890625 6047.9833984375 333.0071105957031 5249.0517578125 333.0507507324219 7272.50390625 333.27984619140625 8561.5439453125 333.3989562988281 5684.10498046875 339.174560546875 14404.6982421875 340.62274169921875 29997.521484375 354.29693603515625 14840.55859375 384.6886901855469 6442.4970703125 410.89794921875 8697.7880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677261 PEPMASS=453.154755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep2_190203235221.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677261 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677261 SCANS=753 129.61105346679688 5644.1142578125 131.27227783203125 7367.466796875 134.76507568359375 11726.3359375 134.7746124267578 12138.201171875 134.81622314453125 7880.7626953125 134.8292694091797 7480.9833984375 134.851318359375 8097.76416015625 134.8655548095703 8198.3232421875 149.31307983398438 6429.45361328125 149.5825653076172 5293.662109375 157.46603393554688 6832.6865234375 157.89060974121094 4681.32958984375 166.19361877441406 9817.208984375 166.67994689941406 5562.75634765625 173.6077880859375 5880.19873046875 191.02723693847656 5324.3515625 191.0951690673828 24379.54296875 191.1129608154297 28930.634765625 191.143798828125 16933.54296875 191.1963348388672 6544.56591796875 192.3617706298828 11755.162109375 198.2941436767578 6946.97705078125 199.05885314941406 11470.08203125 201.31248474121094 13575.4033203125 201.3323516845703 6590.3447265625 201.36314392089844 7126.47314453125 201.3807373046875 12318.9619140625 201.45120239257812 6520.03076171875 201.4789581298828 12136.935546875 201.50509643554688 8757.234375 201.53305053710938 9449.4189453125 201.5550079345703 4774.99072265625 201.5630645751953 5297.3583984375 201.61338806152344 5671.19873046875 201.6481170654297 6261.69970703125 205.1790008544922 7234.046875 225.06480407714844 42769.31640625 228.65640258789062 4737.22216796875 259.6783752441406 9304.88671875 271.2598876953125 18737.58203125 273.610595703125 8397.0849609375 276.8706359863281 5079.39208984375 279.8470153808594 6046.810546875 283.86456298828125 13372.7578125 318.2521667480469 5240.51318359375 332.7467041015625 7344.771484375 332.90594482421875 7380.0234375 333.0933837890625 5043.79541015625 339.1696472167969 13544.3916015625 340.5569152832031 12180.697265625 340.59014892578125 31233.0390625 346.5477294921875 4872.92138671875 354.2962646484375 15439.4951171875 388.6792297363281 5054.6123046875 410.903564453125 7602.03564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677262 PEPMASS=215.083023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677262 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677262 SCANS=669 56.218833923339844 6952.0927734375 56.222076416015625 12367.392578125 56.224647521972656 9072.2177734375 56.22782897949219 10040.77734375 56.231624603271484 24197.400390625 56.234283447265625 29095.5703125 56.239253997802734 12628.77734375 56.24163055419922 23493.5546875 56.2454948425293 35471.44921875 56.249366760253906 14112.419921875 56.25204849243164 18059.359375 56.25347900390625 20399.65234375 56.255916595458984 17844.978515625 56.2582893371582 24258.171875 56.26068878173828 35949.29296875 56.263465881347656 20274.509765625 56.26849365234375 9569.1943359375 56.2694091796875 9013.4765625 56.271663665771484 15726.67578125 56.27442169189453 9388.2578125 56.27996826171875 18578.908203125 56.28467559814453 25544.13671875 56.28721618652344 11408.1181640625 56.29283142089844 21544.408203125 56.29707336425781 16388.634765625 56.3018684387207 10230.6337890625 56.30541229248047 21629.728515625 56.309165954589844 7546.0771484375 56.31446075439453 9789.5751953125 56.317745208740234 17531.62109375 56.32684326171875 8869.568359375 56.329856872558594 14628.1982421875 56.34252166748047 9310.939453125 61.77014923095703 5192.0458984375 72.21934509277344 7689.68212890625 72.22417449951172 11817.5888671875 72.2281723022461 12265.677734375 72.23568725585938 10728.4833984375 72.24134826660156 25865.0625 72.24622344970703 15727.205078125 72.24954986572266 9604.908203125 72.25235748291016 8466.9384765625 72.25491333007812 11616.0244140625 72.25885009765625 23506.8046875 72.26317596435547 12335.1748046875 72.26842498779297 7058.12060546875 72.27090454101562 8722.7265625 72.27896881103516 17844.048828125 72.29073333740234 9082.333984375 72.29785919189453 17059.458984375 72.31098175048828 11640.6318359375 72.31632232666016 10289.05078125 72.322021484375 9420.3212890625 72.32830810546875 12316.7919921875 72.34114074707031 11498.9267578125 72.34698486328125 5332.98193359375 74.21493530273438 5364.38525390625 77.87060546875 5338.31103515625 85.15433502197266 14297.95703125 96.0460205078125 78796.125 96.1457290649414 6288.3056640625 96.15241241455078 6470.9052734375 96.16499328613281 7923.04833984375 96.17328643798828 13327.517578125 96.17950439453125 17673.259765625 96.19336700439453 13255.78515625 96.20028686523438 14565.9326171875 96.21929931640625 7381.93115234375 96.23106384277344 17086.646484375 96.24883270263672 11008.8251953125 96.25627136230469 7286.10302734375 96.26103210449219 9692.525390625 96.27205657958984 5534.29296875 96.2751235961914 5380.10791015625 96.28192138671875 7779.4619140625 96.29132843017578 10009.916015625 96.2999267578125 6501.8369140625 108.04595184326172 13192.6162109375 115.92069244384766 5888.2890625 116.05032348632812 27314.302734375 125.0091781616211 5110.65576171875 131.03826904296875 11364.7490234375 131.27134704589844 11291.677734375 132.0455780029297 9105.6298828125 133.23826599121094 5346.50537109375 134.32354736328125 13004.5283203125 134.3466339111328 10595.51953125 134.35794067382812 11316.759765625 134.39315795898438 9785.921875 134.4070587158203 5086.47119140625 134.41574096679688 8403.2265625 134.46273803710938 8160.98828125 143.06201171875 611729.8125 157.0538330078125 11840.328125 157.0777130126953 150967.5625 158.0616912841797 122581.3828125 166.19674682617188 12528.0859375 167.0623321533203 245315.75 168.58544921875 7487.32763671875 168.89126586914062 6224.0498046875 168.89654541015625 11393.7060546875 168.9095001220703 8896.1796875 168.9225616455078 12147.544921875 168.94265747070312 12014.787109375 168.9495849609375 12842.4208984375 168.95614624023438 12887.6484375 168.96878051757812 16515.1796875 168.9773712158203 12647.6181640625 168.9824981689453 17220.986328125 168.99546813964844 22895.51171875 169.00900268554688 22899.07421875 169.01698303222656 21814.962890625 169.02247619628906 29073.689453125 169.03570556640625 34810.8125 169.04339599609375 34200.36328125 169.0488739013672 36334.1484375 169.07781982421875 6801990.5 169.1029815673828 33651.69140625 169.10958862304688 33748.29296875 169.11502075195312 36959.3515625 169.12289428710938 26090.52734375 169.13455200195312 25428.990234375 169.14260864257812 20032.330078125 169.14817810058594 20364.12890625 169.15525817871094 17000.748046875 169.16763305664062 20940.05859375 169.18109130859375 14126.177734375 169.1895751953125 11078.671875 169.19503784179688 11554.7294921875 169.20167541503906 10469.35546875 169.20867919921875 9109.9814453125 169.2196502685547 10989.23828125 169.2279815673828 14295.9091796875 169.2399444580078 11966.46484375 169.24745178222656 7256.55224609375 169.2654266357422 7365.19482421875 169.27972412109375 7715.0224609375 169.2877960205078 5648.2470703125 169.32632446289062 6187.43798828125 169.3337860107422 5344.3642578125 170.04933166503906 98540.265625 170.44337463378906 14081.06640625 170.73426818847656 6563.2822265625 170.73902893066406 12621.1826171875 170.7950897216797 8009.09326171875 170.79971313476562 14960.970703125 170.80760192871094 9702.4140625 170.8138427734375 13324.8515625 170.82020568847656 10725.4560546875 170.82736206054688 11342.865234375 170.83370971679688 15327.3369140625 170.84780883789062 10517.7587890625 170.8541717529297 13764.5302734375 170.86093139648438 14447.0263671875 170.86756896972656 14195.79296875 170.8806610107422 20537.7109375 170.895751953125 13636.8994140625 170.90118408203125 21493.837890625 170.90846252441406 15323.9404296875 170.914794921875 19803.28125 170.9228057861328 14325.52734375 170.92880249023438 17959.373046875 170.93487548828125 27076.966796875 170.94241333007812 19354.64453125 170.9487762451172 21433.82421875 170.95584106445312 21497.001953125 170.9621124267578 27595.173828125 170.9689178466797 28124.9921875 170.9769744873047 22148.810546875 170.98223876953125 33720.9765625 170.98953247070312 30059.974609375 170.99595642089844 35293.54296875 171.003662109375 29989.662109375 171.00933837890625 43620.91015625 171.01678466796875 37989.95703125 171.02308654785156 46638.85546875 171.0299072265625 50919.0234375 171.0367889404297 53375.265625 171.0435791015625 58887.0546875 171.05014038085938 69329.609375 171.05718994140625 70354.578125 171.06350708007812 80460.7890625 171.07034301757812 52118.1328125 171.09317016601562 12622479.0 171.11782836914062 74616.1875 171.1247100830078 75947.28125 171.13108825683594 81589.046875 171.13836669921875 57976.17578125 171.1446533203125 60563.921875 171.15164184570312 52296.75 171.15826416015625 49724.1171875 171.16526794433594 41839.05859375 171.17173767089844 43011.66015625 171.17933654785156 31587.228515625 171.18511962890625 39650.17578125 171.1923065185547 31656.431640625 171.19891357421875 31000.576171875 171.20712280273438 23022.376953125 171.21200561523438 35222.66796875 171.2196807861328 21768.5625 171.22637939453125 20802.96875 171.23272705078125 23250.03515625 171.2396240234375 22593.017578125 171.24618530273438 21920.498046875 171.2539520263672 15173.533203125 171.259765625 18198.685546875 171.26715087890625 15801.4912109375 171.27330017089844 19316.91015625 171.2801971435547 17444.978515625 171.2869873046875 15974.5068359375 171.300048828125 21279.92578125 171.3135223388672 16311.1240234375 171.32125854492188 12437.2177734375 171.32730102539062 16161.8193359375 171.34051513671875 16192.6708984375 171.3488311767578 9508.81640625 171.35459899902344 11721.6494140625 171.36244201660156 9204.916015625 171.3678741455078 14379.3486328125 171.3965301513672 7221.9482421875 171.4019012451172 10456.2001953125 171.40956115722656 7768.04296875 171.41567993164062 9096.951171875 171.43093872070312 6026.341796875 171.4358673095703 9005.615234375 183.05740356445312 24119.478515625 185.07232666015625 215264.6875 191.10055541992188 10241.4580078125 191.12167358398438 9065.49609375 192.36163330078125 8694.8173828125 198.34811401367188 9753.31640625 199.10794067382812 9231.7421875 200.63502502441406 12836.703125 200.65545654296875 12892.8076171875 200.71334838867188 8543.09375 200.74142456054688 13033.7275390625 200.75975036621094 13990.716796875 200.80270385742188 12464.1953125 200.88919067382812 13310.97265625 200.97036743164062 9946.212890625 205.18093872070312 8366.3603515625 208.97552490234375 5590.7373046875 215.0830078125 173072.09375 216.08689880371094 44591.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677263 PEPMASS=431.173187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677263 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677263 SCANS=667 105.7122802734375 4872.7275390625 110.92953491210938 4773.2509765625 115.99569702148438 4959.97900390625 131.2709197998047 10065.9267578125 134.34471130371094 9656.1962890625 134.3903350830078 17511.326171875 134.42364501953125 6947.56884765625 134.43051147460938 6324.68017578125 134.4409942626953 8939.78515625 134.46588134765625 7782.8876953125 141.0466766357422 9077.7021484375 143.0619354248047 231665.421875 157.4664306640625 8480.2158203125 166.19964599609375 4598.87548828125 167.06185913085938 16470.908203125 169.0775909423828 489364.1875 171.01039123535156 6701.5458984375 171.09324645996094 922741.1875 172.0950927734375 10035.3720703125 184.830810546875 5334.9931640625 185.072265625 11764.7763671875 192.36065673828125 6420.888671875 198.3426971435547 8226.255859375 199.11029052734375 11766.97265625 200.66160583496094 9691.8759765625 200.6881866455078 6864.0751953125 200.70924377441406 4544.28662109375 200.72415161132812 6551.46826171875 200.7485809326172 16381.9287109375 200.80795288085938 11408.4189453125 200.84259033203125 5317.85205078125 200.85899353027344 6495.1806640625 200.88197326660156 8367.083984375 200.94390869140625 8730.38671875 200.96322631835938 8384.75390625 205.184814453125 7627.333984375 211.12847900390625 4424.2890625 214.32772827148438 5936.259765625 214.76348876953125 7328.07666015625 214.77268981933594 9182.4736328125 214.81106567382812 9321.193359375 214.8194580078125 8564.162109375 214.82872009277344 7400.9912109375 214.84938049316406 12769.6943359375 214.87765502929688 14226.4580078125 214.884521484375 8821.6796875 214.89691162109375 15120.3154296875 214.9248809814453 15004.9560546875 214.93331909179688 12233.431640625 214.9441680908203 18676.521484375 214.95199584960938 13389.5859375 214.96311950683594 22016.853515625 214.97132873535156 16460.931640625 214.9818572998047 22027.365234375 214.99102783203125 22283.171875 215.00111389160156 29131.822265625 215.00994873046875 27105.662109375 215.02011108398438 33990.84765625 215.0291290283203 32858.23828125 215.03883361816406 37596.11328125 215.04818725585938 34703.6171875 215.08290100097656 6354378.0 215.11590576171875 32557.677734375 215.1243438720703 35793.6484375 215.13426208496094 38423.140625 215.14349365234375 33000.76953125 215.15322875976562 31074.56640625 215.16268920898438 27158.80078125 215.1720428466797 23107.265625 215.1817626953125 21982.00390625 215.1915283203125 21353.734375 215.20045471191406 16985.076171875 215.2108917236328 19202.5546875 215.2190704345703 13874.458984375 215.22976684570312 15544.6767578125 215.2386474609375 12435.19140625 215.2493896484375 17739.69140625 215.26748657226562 11332.90234375 215.27804565429688 13696.591796875 215.29681396484375 10756.9501953125 215.30560302734375 8229.8427734375 215.33535766601562 11222.310546875 216.08653259277344 68376.1015625 259.683349609375 10307.3232421875 271.2601318359375 14877.470703125 273.61065673828125 7092.65771484375 277.42120361328125 4941.89599609375 279.450927734375 7054.5 279.5807189941406 6484.86376953125 279.8829650878906 6554.5927734375 280.2578430175781 5972.0712890625 283.8636779785156 15997.416015625 321.1251525878906 5736.07666015625 324.7688903808594 5990.96240234375 331.8462219238281 8233.6767578125 331.9530334472656 6579.7509765625 332.0689697265625 7630.3623046875 339.1808776855469 9955.8623046875 340.57672119140625 5367.3544921875 340.63739013671875 36543.4609375 340.6939392089844 7571.28564453125 348.9991760253906 5137.27490234375 354.2985534667969 19002.935546875 397.7897033691406 5154.6142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677264 PEPMASS=453.155273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677264 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677264 SCANS=673 115.93685913085938 4879.52490234375 118.30414581298828 5075.97509765625 118.76351165771484 4772.26171875 131.27151489257812 8367.4013671875 133.48812866210938 5405.79296875 134.308837890625 5302.740234375 134.32273864746094 9001.4541015625 134.33346557617188 6715.5205078125 134.34263610839844 6286.79296875 134.35336303710938 10538.935546875 134.3680877685547 6148.25390625 134.3875732421875 9641.609375 134.41111755371094 5215.94482421875 134.42221069335938 10216.576171875 134.4713592529297 7901.0341796875 157.4656524658203 8282.484375 161.2941131591797 5700.62158203125 166.2047119140625 7063.203125 167.3114471435547 6178.0419921875 169.07733154296875 21492.068359375 171.09320068359375 22629.96875 192.36070251464844 6867.7177734375 198.3452606201172 8285.37109375 199.1099395751953 9706.259765625 200.60943603515625 6313.82763671875 200.63026428222656 4494.4306640625 200.65185546875 9879.072265625 200.66847229003906 12238.630859375 200.69390869140625 9762.615234375 200.716796875 10098.798828125 200.74978637695312 9806.84375 200.81106567382812 14945.1591796875 200.83860778808594 6201.3154296875 200.8947296142578 9971.8837890625 200.97500610351562 8973.7333984375 205.1907501220703 8506.4833984375 208.76951599121094 5038.7705078125 208.8241424560547 4752.5146484375 215.082763671875 81674.46875 237.0647735595703 371668.96875 241.27590942382812 5583.15966796875 249.8028106689453 6529.15234375 259.6929626464844 7308.15625 260.92315673828125 6939.45263671875 271.259765625 15293.689453125 273.6068115234375 9041.4697265625 279.5961608886719 5786.1220703125 279.6534729003906 6488.47705078125 283.86529541015625 11953.0234375 331.7430725097656 6742.81982421875 331.8489685058594 7399.44091796875 332.0265197753906 7272.07666015625 339.1894836425781 14569.5517578125 340.58563232421875 34361.109375 354.29754638671875 16658.294921875 362.3868713378906 5389.13916015625 365.9117126464844 7033.427734375 410.8995056152344 7890.66015625 461.6745300292969 7833.40234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677265 PEPMASS=215.083115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3_190204000524.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677265 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677265 SCANS=593 56.41682434082031 26179.892578125 56.42094802856445 10024.8193359375 56.426414489746094 15514.0537109375 56.429141998291016 40443.4453125 56.43415451049805 20156.046875 56.43938446044922 18971.0 56.44160842895508 12175.1884765625 56.4439582824707 16046.4873046875 56.4488410949707 27046.24609375 56.452796936035156 22751.76953125 56.45640182495117 12815.4541015625 56.4617805480957 15006.1875 56.463802337646484 11398.2412109375 56.46765899658203 11054.6572265625 56.47425079345703 18435.501953125 56.4808349609375 13871.4228515625 56.485816955566406 15689.404296875 56.49321365356445 11274.6748046875 56.49740219116211 13006.8056640625 56.50593566894531 10300.2109375 56.5097541809082 12655.2021484375 56.5184440612793 5607.900390625 56.5219612121582 9751.2099609375 56.53411102294922 7419.6923828125 61.936378479003906 5443.2314453125 67.99720001220703 5368.29638671875 69.02415466308594 4956.36669921875 72.00963592529297 16931.767578125 72.45826721191406 12503.00390625 72.46723175048828 6062.21728515625 72.47634887695312 27253.650390625 72.4831771850586 7837.06298828125 72.48632049560547 11601.048828125 72.49069213867188 12364.486328125 72.49411010742188 11273.3720703125 72.49693298339844 9850.572265625 72.5014419555664 14499.1201171875 72.51231384277344 15413.08984375 72.52364349365234 11963.609375 72.52555847167969 12050.14453125 72.53288269042969 11474.8212890625 72.54106903076172 9271.4853515625 72.5446548461914 10860.5693359375 72.5517578125 10335.5283203125 72.55858612060547 7236.0595703125 72.5661849975586 6356.07861328125 72.5706558227539 6352.03662109375 72.57550048828125 5619.40625 78.03512573242188 9185.548828125 79.28684997558594 5533.17626953125 85.15418243408203 6462.103515625 85.16751861572266 14176.376953125 86.025146484375 403041.125 87.36449432373047 5137.1640625 92.05096435546875 2406567.0 92.06028747558594 18504.26953125 92.97976684570312 5011.56689453125 93.31474304199219 4858.82763671875 96.4576187133789 6448.83984375 96.46318817138672 6949.81787109375 96.48490905761719 9216.740234375 96.49027252197266 13765.3916015625 96.5068130493164 12457.6162109375 96.51174926757812 6671.89501953125 96.51716613769531 9609.041015625 96.5229721069336 7543.5244140625 96.54047393798828 9334.91015625 96.56056213378906 5460.748046875 96.57018280029297 4737.01171875 96.57823944091797 8155.66845703125 96.58956146240234 9404.197265625 96.6045913696289 7814.58544921875 96.61827850341797 11274.205078125 96.6317367553711 5869.693359375 100.7489013671875 4624.7958984375 112.94852447509766 4829.1142578125 116.03426361083984 13012.5537109375 116.05101013183594 1744198.0 116.06512451171875 8647.2734375 116.06861877441406 12796.5693359375 116.07577514648438 10383.9482421875 116.0797119140625 9124.3857421875 123.01834106445312 4965.81396484375 131.2708740234375 9393.0625 134.68431091308594 4649.076171875 134.7543487548828 8038.962890625 134.76361083984375 7494.3935546875 134.79978942871094 13815.5947265625 134.8364715576172 8604.6025390625 134.85659790039062 8647.123046875 134.87518310546875 8515.9833984375 134.91754150390625 7555.17626953125 134.94198608398438 6696.86865234375 142.06658935546875 949605.0625 143.06187438964844 59812.08984375 144.08265686035156 14673.30859375 148.772216796875 5302.36328125 154.0666961669922 38081.54296875 159.99481201171875 4912.68017578125 166.19207763671875 6760.0166015625 167.06138610839844 8241.447265625 169.0775146484375 1343941.625 169.10023498535156 6243.0478515625 169.10797119140625 8822.3974609375 169.1195526123047 6504.90966796875 169.12722778320312 4609.55908203125 170.94793701171875 10442.48046875 171.00270080566406 12328.169921875 171.00927734375 15350.458984375 171.01722717285156 11235.0439453125 171.02308654785156 16040.677734375 171.0304718017578 14762.4072265625 171.03634643554688 22352.677734375 171.04371643066406 19532.6953125 171.0502471923828 23271.986328125 171.05746459960938 22881.05859375 171.06326293945312 31931.37890625 171.07057189941406 15513.8798828125 171.09307861328125 4506219.5 171.1176300048828 29774.40625 171.12510681152344 23794.396484375 171.13125610351562 24126.994140625 171.1378631591797 25356.708984375 171.14479064941406 20043.08203125 171.15188598632812 16329.6962890625 171.1580047607422 17556.15234375 171.16659545898438 11568.673828125 171.17138671875 17430.671875 171.19163513183594 13620.9794921875 171.19960021972656 7883.77294921875 171.2057342529297 9056.97265625 171.21249389648438 10703.232421875 171.2196807861328 6868.90966796875 171.2256317138672 8841.9052734375 192.3596649169922 9956.45703125 199.05650329589844 10864.1630859375 201.272705078125 5547.2587890625 201.29022216796875 7997.03271484375 201.3570098876953 7531.7861328125 201.37112426757812 8120.2978515625 201.4239959716797 12399.921875 201.4688262939453 16114.599609375 201.50424194335938 8721.578125 201.55508422851562 8010.0576171875 201.8043212890625 5126.47509765625 205.17657470703125 7377.71484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677266 PEPMASS=431.173523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3_190204000524.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677266 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677266 SCANS=594 105.1758041381836 4718.154296875 111.07618713378906 4900.4541015625 115.33834075927734 4945.564453125 116.05070495605469 15211.404296875 129.59133911132812 6057.40283203125 131.2703399658203 9444.7646484375 134.77333068847656 16559.12109375 134.78341674804688 5943.13134765625 134.7945556640625 8117.71923828125 134.81639099121094 10129.6767578125 134.859375 5956.40087890625 134.87403869628906 8937.322265625 134.88710021972656 8759.9501953125 134.92050170898438 5813.59130859375 137.34751892089844 6628.97314453125 139.86134338378906 5956.0771484375 142.0666046142578 106811.3828125 144.08187866210938 10617.1962890625 157.46673583984375 8553.666015625 166.1919403076172 6090.66650390625 167.06150817871094 17521.306640625 169.07754516601562 86027.4765625 171.09315490722656 361361.0625 173.60719299316406 5793.93310546875 191.09451293945312 16473.15625 191.1038818359375 19129.462890625 191.1197509765625 17252.369140625 192.361083984375 8779.59765625 195.74374389648438 4625.3154296875 198.2975311279297 9067.337890625 199.05812072753906 10786.0791015625 201.30880737304688 8906.9384765625 201.3280029296875 10260.1953125 201.35952758789062 6909.30615234375 201.38880920410156 9028.125 201.404296875 7733.2080078125 201.42164611816406 7103.65087890625 201.4395751953125 5852.4296875 201.46397399902344 6604.8125 201.4914093017578 12848.0419921875 201.5144500732422 7788.1513671875 201.54208374023438 6672.17724609375 201.56809997558594 7750.0703125 201.65855407714844 5514.177734375 205.17373657226562 6286.37548828125 214.3271942138672 6366.7724609375 214.76329040527344 12170.642578125 214.77076721191406 6960.03955078125 214.81044006347656 10773.001953125 214.81910705566406 8911.521484375 214.8296356201172 11914.486328125 214.8389892578125 12028.939453125 214.84783935546875 11257.4501953125 214.8680419921875 17203.283203125 214.875244140625 10761.2265625 214.88671875 15775.7412109375 214.89585876464844 15781.23046875 214.9057159423828 17492.751953125 214.91481018066406 15816.4990234375 214.9237518310547 14226.3583984375 214.93460083007812 24649.953125 214.9427032470703 18381.978515625 214.95367431640625 29054.74609375 214.9617462158203 20835.505859375 214.9722442626953 25931.841796875 214.98171997070312 28897.501953125 214.9913330078125 32032.71484375 215.0003662109375 30864.4375 215.0105743408203 41725.31640625 215.01971435546875 40578.16796875 215.02919006347656 45990.76171875 215.03915405273438 55948.47265625 215.04751586914062 41785.62890625 215.08277893066406 8162491.5 215.11587524414062 42808.75 215.12400817871094 43759.84765625 215.1343536376953 52492.8125 215.14364624023438 44878.02734375 215.15289306640625 37256.4609375 215.16293334960938 38203.12890625 215.172119140625 31555.8359375 215.18157958984375 27238.203125 215.19131469726562 26465.9921875 215.2011260986328 27118.853515625 215.21035766601562 22324.671875 215.21987915039062 20397.05078125 215.22900390625 16968.79296875 215.23956298828125 22910.2265625 215.24844360351562 17333.751953125 215.25796508789062 14770.5927734375 215.26718139648438 12903.2919921875 215.27757263183594 16498.71484375 215.28732299804688 16678.548828125 215.29409790039062 9953.533203125 215.30625915527344 13674.5341796875 215.3155059814453 11961.28515625 215.3247833251953 10204.76171875 215.34445190429688 11313.2646484375 215.3527374267578 7960.982421875 215.36390686035156 11887.1767578125 215.37232971191406 9242.1904296875 215.5547637939453 7586.29638671875 215.56192016601562 4631.38671875 255.28501892089844 5123.41552734375 256.4349670410156 5565.236328125 259.6733703613281 10790.892578125 271.2594299316406 19055.76953125 273.6092834472656 8121.033203125 274.3319091796875 5621.76708984375 279.3511657714844 6936.8125 279.63641357421875 6517.42919921875 283.8377990722656 4557.8203125 283.8646240234375 12549.8876953125 295.628662109375 5650.8017578125 332.7419128417969 5764.5078125 332.94244384765625 6856.90576171875 339.16705322265625 16077.8515625 340.6696472167969 32594.025390625 354.29913330078125 17017.703125 425.8284912109375 5091.55224609375 435.037109375 5289.298828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677267 PEPMASS=453.154846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydro_Beta_carboline_carboxylic_acid_urine_neg_rep3_190204000524.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydro_Beta_carboline_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) INCHIAUX=XGCIVVYTCDKDLC-UHFFFAOYSA-N PUBMED=145879.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677267 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677267 SCANS=763 117.88343048095703 4921.1376953125 131.2704315185547 8890.6162109375 134.6631317138672 7613.130859375 134.67684936523438 6512.66552734375 134.68887329101562 7951.44287109375 134.70498657226562 10175.17578125 134.71853637695312 5591.1484375 134.72616577148438 4668.47119140625 134.73988342285156 8946.34375 134.7513427734375 6334.04296875 134.77764892578125 9665.9931640625 134.8231964111328 7665.28125 134.86807250976562 5446.25341796875 137.3432159423828 5708.47509765625 151.25291442871094 5127.51025390625 166.1873016357422 10358.0615234375 170.00656127929688 4492.24658203125 191.08277893066406 17263.796875 191.09732055664062 21239.625 191.1256866455078 23598.41015625 191.1440887451172 11662.3017578125 192.36041259765625 6280.6796875 198.2972412109375 6951.47998046875 199.05828857421875 9817.119140625 201.15524291992188 7868.42041015625 201.19036865234375 10030.5947265625 201.21212768554688 12942.798828125 201.24305725097656 9236.533203125 201.27442932128906 12744.8642578125 201.31503295898438 7729.56396484375 201.33917236328125 10024.482421875 201.42672729492188 11550.5087890625 201.50930786132812 5478.71142578125 205.1690673828125 7725.7744140625 209.4730224609375 5328.337890625 219.94598388671875 4621.96240234375 225.06365966796875 6264.51123046875 231.74771118164062 4770.08447265625 244.69036865234375 5373.06591796875 259.6669921875 9515.8046875 271.25762939453125 15485.9853515625 273.61224365234375 7756.38623046875 277.2169494628906 7623.43701171875 279.2238464355469 5660.07666015625 279.28118896484375 6266.4033203125 279.68682861328125 6141.6513671875 283.8648681640625 13735.875 332.5323486328125 5475.8046875 332.7095031738281 9290.5224609375 332.8504943847656 6648.26513671875 334.2862548828125 7210.10205078125 339.1552734375 13151.4140625 340.5082092285156 6751.755859375 340.6126708984375 27519.47265625 340.7196044921875 7568.681640625 354.2936096191406 11604.3828125 358.142578125 5220.49072265625 410.8926696777344 5217.62890625 461.629638671875 7160.087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677268 PEPMASS=229.097839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677268 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677268 SCANS=618 55.190650939941406 12171.513671875 55.19459915161133 10851.5791015625 55.19816207885742 11232.0908203125 55.202571868896484 20047.85546875 55.20578384399414 42948.3359375 55.21060562133789 27451.724609375 55.2144660949707 18204.27734375 55.217552185058594 65962.6875 55.22178649902344 25267.572265625 55.22498321533203 41819.04296875 55.22945022583008 13873.8798828125 55.23287582397461 36274.33984375 55.23670959472656 33160.4609375 55.23927688598633 8065.173828125 55.24140167236328 29611.30859375 55.24370574951172 14614.2822265625 55.24750900268555 23975.83984375 55.254886627197266 16886.580078125 55.257286071777344 21662.330078125 55.259639739990234 26940.208984375 55.266090393066406 15247.6123046875 55.268959045410156 17697.484375 55.272125244140625 22513.865234375 55.27766036987305 12578.5576171875 55.27998352050781 14068.3388671875 55.28135681152344 12411.703125 55.284584045410156 22157.20703125 55.28915023803711 12016.228515625 55.296390533447266 21243.181640625 55.30035400390625 10473.3408203125 55.30842590332031 11594.5283203125 60.89722442626953 7311.3984375 61.287315368652344 8624.2529296875 63.01093292236328 7511.537109375 70.88802337646484 11150.4521484375 70.90057373046875 10994.6708984375 70.90483856201172 19732.1328125 70.91207885742188 13982.8466796875 70.92137145996094 38872.4453125 70.92977905273438 20105.046875 70.93241882324219 18688.611328125 70.93788146972656 25286.916015625 70.943359375 28258.287109375 70.94867706298828 13936.15234375 70.95431518554688 10941.79296875 70.95781707763672 19454.3671875 70.96675109863281 26709.505859375 70.97550964355469 13948.30859375 70.97828674316406 10721.8681640625 70.98555755615234 13551.46484375 70.99004364013672 13541.50390625 70.99634552001953 11984.255859375 71.00143432617188 16036.533203125 71.0139389038086 10874.6259765625 71.01881408691406 8588.2412109375 71.02373504638672 10138.5078125 72.0093765258789 15145.0087890625 85.28475952148438 17560.498046875 85.29859924316406 8507.3076171875 88.41719818115234 8200.1279296875 88.44181060791016 9266.7880859375 89.231689453125 7439.15380859375 91.60034942626953 8645.7119140625 92.05071258544922 2303971.75 94.39331817626953 10290.5068359375 94.40055847167969 12645.9521484375 94.41729736328125 28219.52734375 94.4357681274414 21905.720703125 94.44334411621094 24714.48828125 94.46165466308594 11334.955078125 94.46575164794922 7167.52294921875 94.47136688232422 19332.5 94.48798370361328 17019.857421875 94.49807739257812 10429.900390625 94.50212097167969 9304.3583984375 94.5135726928711 13258.9794921875 94.53106689453125 7775.87646484375 94.53986358642578 11448.009765625 94.54727935791016 9691.1171875 100.04047393798828 1280715.125 115.30693817138672 9561.5654296875 115.94246673583984 8592.70703125 115.96917724609375 11242.0537109375 115.9767074584961 14541.8818359375 115.98129272460938 9893.7392578125 115.98877716064453 15268.7744140625 115.99517059326172 17251.357421875 115.99903869628906 18806.689453125 116.00647735595703 16526.068359375 116.01026153564453 18564.0 116.01456451416016 24339.28515625 116.02224731445312 32061.837890625 116.02952575683594 38195.53125 116.0331802368164 33198.390625 116.05058288574219 6674074.5 116.06511688232422 30855.86328125 116.07047271728516 35541.28125 116.07483673095703 34299.24609375 116.08223724365234 27243.404296875 116.08966064453125 20663.931640625 116.09296417236328 17093.28515625 116.09667205810547 15054.9775390625 116.10064697265625 15959.52734375 116.10487365722656 16718.62109375 116.11246490478516 12241.25390625 116.120361328125 11355.923828125 116.13517761230469 9729.6884765625 116.13882446289062 7832.61474609375 124.5383529663086 8667.59375 129.64410400390625 7587.6630859375 130.06552124023438 14764.7353515625 131.20114135742188 14133.8203125 131.82220458984375 8830.646484375 131.8616943359375 13680.173828125 131.87301635742188 12471.5361328125 131.89303588867188 15068.7158203125 131.9046173095703 17625.8203125 131.93568420410156 16669.615234375 131.95175170898438 11941.8291015625 131.96495056152344 10243.4521484375 131.9767303466797 9514.359375 132.0089569091797 8740.7236328125 134.2273406982422 8677.166015625 142.03875732421875 9267.4150390625 142.04371643066406 12549.625 142.06613159179688 2056723.625 142.09970092773438 11242.767578125 143.0611572265625 41971.67578125 144.08184814453125 55870.44140625 156.06886291503906 18615.728515625 156.0826416015625 14257.63671875 157.07705688476562 143425.171875 158.09771728515625 24929.046875 166.63690185546875 12418.806640625 168.0814971923828 66982.671875 169.07711791992188 38901.453125 169.7251739501953 8742.82421875 173.5142822265625 8645.3779296875 181.07659912109375 22121.376953125 182.735595703125 8223.900390625 183.06687927246094 26331.994140625 183.07400512695312 19400.6328125 183.09255981445312 3744246.0 183.1269073486328 19612.802734375 183.13375854492188 28083.447265625 184.99053955078125 17214.859375 185.0062255859375 15424.60546875 185.01368713378906 20076.521484375 185.02935791015625 18777.447265625 185.03634643554688 27644.470703125 185.0445556640625 23310.15625 185.05157470703125 33436.45703125 185.0596923828125 28264.697265625 185.0669403076172 37026.76953125 185.0746612548828 38886.70703125 185.08184814453125 33487.9375 185.10806274414062 5960919.0 185.13568115234375 33326.17578125 185.14337158203125 31895.8671875 185.15054321289062 36091.8984375 185.15806579589844 34659.9296875 185.16697692871094 19923.240234375 185.1730499267578 29299.20703125 185.18190002441406 16736.556640625 185.18850708007812 21818.36328125 191.5443572998047 8107.630859375 192.2592010498047 13384.951171875 196.96759033203125 12384.466796875 196.9861297607422 16682.578125 197.01467895507812 14732.04296875 197.04327392578125 23842.337890625 197.06971740722656 20183.703125 197.08938598632812 14822.8515625 197.1278076171875 11059.9052734375 197.14476013183594 13388.572265625 197.17686462402344 12607.5703125 197.22543334960938 11828.2666015625 197.25881958007812 10798.86328125 197.37962341308594 9713.1376953125 198.99429321289062 12937.453125 199.80462646484375 19783.16796875 205.7207489013672 12792.6298828125 212.0715789794922 41304.69140625 212.68646240234375 9406.58203125 213.0139923095703 7646.26025390625 220.43666076660156 7153.0751953125 229.0892333984375 8323.173828125 238.0059356689453 10728.8291015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677269 PEPMASS=459.203308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677269 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677269 SCANS=616 116.05010986328125 14902.548828125 128.52548217773438 6416.53173828125 131.82620239257812 5813.1953125 131.83181762695312 6699.3310546875 131.84173583984375 11272.546875 131.85528564453125 8091.4833984375 131.8672332763672 10612.7802734375 131.88311767578125 11853.5751953125 131.90054321289062 7247.87939453125 131.91172790527344 7930.69189453125 131.93531799316406 11704.220703125 131.9525909423828 8049.53515625 131.9793243408203 8493.5830078125 132.02407836914062 5573.20947265625 142.06602478027344 54992.265625 183.09231567382812 95905.4296875 185.10804748535156 185329.09375 192.27561950683594 6271.98876953125 196.93003845214844 6942.7451171875 196.9495391845703 12495.1689453125 196.98085021972656 6274.42626953125 197.00425720214844 13072.1181640625 197.03533935546875 10311.82421875 197.104736328125 9357.283203125 197.14556884765625 10771.7861328125 197.18145751953125 9755.49609375 197.26210021972656 6061.3720703125 198.9918212890625 9932.1396484375 199.80181884765625 10261.3681640625 205.71421813964844 8167.7705078125 207.74757385253906 4500.4873046875 228.69715881347656 5900.16162109375 228.70602416992188 7564.02001953125 228.80148315429688 7031.77490234375 228.81167602539062 8105.41015625 228.82460021972656 6571.48095703125 228.83204650878906 8440.71484375 228.8424835205078 9184.421875 228.85487365722656 7335.64306640625 228.8644561767578 9474.24609375 228.87393188476562 9535.82421875 228.88494873046875 9311.1611328125 228.8962860107422 9386.4765625 228.90530395507812 11903.58984375 228.92596435546875 15797.96875 228.937744140625 12229.650390625 228.95730590820312 20204.5390625 228.97837829589844 20651.05078125 228.98974609375 20330.587890625 229.00059509277344 20706.76953125 229.0131378173828 22820.1640625 229.02024841308594 35786.34375 229.0340118408203 25380.658203125 229.04164123535156 35696.87890625 229.0529022216797 31456.564453125 229.06158447265625 27691.8359375 229.0977325439453 6235269.0 229.13717651367188 31895.2109375 229.14642333984375 36704.02734375 229.15821838378906 29378.80859375 229.1668243408203 35980.27734375 229.18019104003906 21478.52734375 229.18792724609375 25994.8203125 229.19920349121094 21137.298828125 229.2104034423828 16569.884765625 229.21957397460938 18579.982421875 229.2305145263672 16290.0693359375 229.24171447753906 13742.9990234375 229.2510223388672 15793.0185546875 229.26260375976562 12154.43359375 229.27223205566406 12898.923828125 229.28448486328125 9511.4990234375 229.29299926757812 11172.9541015625 229.3043670654297 9564.20703125 229.31466674804688 9342.8837890625 229.32467651367188 9766.7353515625 229.33607482910156 7893.61572265625 229.34603881835938 8424.7890625 229.35617065429688 8727.8828125 229.3763427734375 10507.56640625 230.1048126220703 8254.5556640625 250.185546875 5637.58984375 260.3587951660156 9812.2763671875 271.1390686035156 9296.3115234375 271.159912109375 5758.3251953125 278.2637023925781 6370.49853515625 279.4488830566406 5047.42041015625 281.28216552734375 5709.03662109375 283.8626403808594 22350.962890625 325.487060546875 5259.6845703125 325.514892578125 6289.32177734375 325.6996154785156 7681.18603515625 325.8421325683594 5307.205078125 340.05670166015625 11969.50390625 341.07220458984375 6078.5791015625 341.11761474609375 33386.95703125 354.14453125 10698.3662109375 384.55462646484375 4683.63037109375 393.80712890625 6190.4140625 410.7147521972656 6118.3505859375 462.8518371582031 9917.37890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677270 PEPMASS=481.184784 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677270 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677270 SCANS=642 131.20828247070312 7540.1787109375 131.8043670654297 11263.21875 131.8138885498047 9615.9248046875 131.82833862304688 8475.30859375 131.85716247558594 5876.8076171875 131.8708038330078 10166.2314453125 131.9159698486328 8223.244140625 131.93370056152344 6662.07568359375 131.9961700439453 6379.7353515625 141.26393127441406 5359.1806640625 154.65475463867188 4765.63427734375 166.62623596191406 6094.353515625 192.2682647705078 9680.134765625 194.84927368164062 5712.08056640625 196.87294006347656 10117.599609375 196.89283752441406 14640.5361328125 196.91180419921875 9165.4375 196.96511840820312 12728.12890625 197.02838134765625 10115.45703125 197.05528259277344 7667.8564453125 197.0764617919922 8186.3154296875 197.10752868652344 8800.38671875 197.13804626464844 5452.68359375 197.16403198242188 5396.18017578125 197.30014038085938 5901.35498046875 199.80215454101562 11676.89453125 205.71498107910156 6410.017578125 229.09457397460938 9065.6689453125 237.75148010253906 5397.4482421875 237.97401428222656 5067.123046875 249.05223083496094 4845.9658203125 260.3525085449219 6138.87451171875 261.8176574707031 5858.244140625 271.1290283203125 15401.3623046875 273.6110534667969 7644.7802734375 274.2574462890625 4927.51806640625 278.5666809082031 6813.72314453125 279.94122314453125 7996.2666015625 280.8669128417969 5329.04736328125 280.8953552246094 5131.95068359375 281.0316467285156 7205.94287109375 281.4201965332031 5883.00732421875 283.8609313964844 18982.728515625 297.86767578125 5204.29248046875 325.6007080078125 8853.5185546875 340.05047607421875 12771.4716796875 341.0093994140625 6947.03955078125 341.12078857421875 33911.8359375 354.1287536621094 15679.5517578125 444.7735900878906 5067.1240234375 462.8501892089844 10508.2666015625 477.8194885253906 5460.05517578125 482.0054626464844 11931.8994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677271 PEPMASS=229.097946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677271 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677271 SCANS=622 55.28556442260742 9644.4482421875 55.28995895385742 15372.1640625 55.2927131652832 16694.720703125 55.29728698730469 16465.09765625 55.30142593383789 24047.193359375 55.3086051940918 23291.990234375 55.31175994873047 22207.271484375 55.314327239990234 22193.04296875 55.31764221191406 22067.912109375 55.32023620605469 28604.7265625 55.323814392089844 21557.830078125 55.327327728271484 19299.779296875 55.3310661315918 11553.548828125 55.33372497558594 16710.896484375 55.336856842041016 11724.84765625 55.34394073486328 13197.4853515625 55.34785842895508 12940.66796875 55.34989929199219 17566.98046875 55.35468292236328 7046.18505859375 55.35586929321289 7128.00341796875 55.35918045043945 11600.4736328125 55.36330032348633 20155.642578125 55.3668212890625 6436.0087890625 55.370750427246094 5521.3662109375 55.373844146728516 14152.251953125 55.37548065185547 13890.6552734375 55.37834548950195 10830.087890625 55.382694244384766 6888.53857421875 55.38584518432617 11817.7744140625 55.3873405456543 11799.83203125 55.39942169189453 7415.853515625 55.421783447265625 4771.9111328125 62.71723937988281 5507.64892578125 63.54914855957031 5190.59619140625 67.65498352050781 5350.693359375 69.73580932617188 5016.52685546875 70.01802062988281 5450.7373046875 71.02613830566406 13083.4111328125 71.03115844726562 15073.7275390625 71.03775024414062 10938.61328125 71.04487609863281 17986.009765625 71.0498275756836 19050.056640625 71.0540771484375 17204.45703125 71.06475067138672 16780.27734375 71.07403564453125 7815.7197265625 71.07703399658203 8078.41650390625 71.07953643798828 8557.1845703125 71.0847396850586 7690.708984375 71.08881378173828 8423.4638671875 71.09789276123047 16233.9287109375 71.11579132080078 11180.2001953125 71.12664794921875 5231.34765625 71.13331604003906 9384.2568359375 71.14994049072266 4875.53759765625 72.00922393798828 13887.3330078125 75.0167465209961 5205.109375 79.79133605957031 5571.43408203125 81.06119537353516 5393.68115234375 81.7475357055664 5066.66796875 85.2927017211914 18317.310546875 92.03655242919922 7241.55029296875 92.03900909423828 11112.896484375 92.04153442382812 8838.28515625 92.05075073242188 1780133.375 92.06060028076172 9089.1328125 92.06287384033203 12803.92578125 94.5531005859375 7695.58154296875 94.56025695800781 10748.0732421875 94.57981872558594 9244.5185546875 94.58885192871094 19757.498046875 94.59562683105469 10886.1611328125 94.60581970214844 5787.8095703125 94.61224365234375 6354.2041015625 94.61791229248047 8268.5947265625 94.62617492675781 6175.0888671875 94.6347885131836 9925.7099609375 94.6420669555664 8058.6884765625 94.66375732421875 9431.6767578125 94.66790771484375 4997.7412109375 94.68921661376953 11450.92578125 94.71771240234375 6166.6123046875 94.7409896850586 5527.67431640625 100.0405044555664 1037556.4375 102.721923828125 4768.63232421875 115.94265747070312 6585.890625 115.94564819335938 4941.94677734375 115.9503173828125 5255.4619140625 115.95751190185547 6319.3935546875 115.96202087402344 6737.91064453125 115.9692153930664 10521.091796875 115.9761734008789 6856.65673828125 115.98062133789062 8948.2353515625 115.98770904541016 8372.5458984375 115.99201202392578 9603.482421875 115.99555206298828 12436.8916015625 116.00276184082031 12492.32421875 116.00724029541016 15632.9560546875 116.01451873779297 17499.125 116.02190399169922 18590.814453125 116.02591705322266 21036.0859375 116.02922821044922 22940.966796875 116.0327377319336 24148.7421875 116.03661346435547 26188.9375 116.05062866210938 5202361.5 116.06704711914062 28925.06640625 116.0697250366211 24916.888671875 116.07861328125 22230.99609375 116.08614349365234 19473.474609375 116.09297180175781 12587.3115234375 116.10128021240234 13011.4833984375 116.11270141601562 13178.01953125 116.11934661865234 7306.70654296875 116.12390899658203 8716.45703125 116.12870788574219 7342.98974609375 116.13511657714844 7932.18505859375 116.13907623291016 7876.18310546875 116.14661407470703 6999.61279296875 116.15127563476562 8363.2421875 116.48533630371094 6043.41357421875 130.06610107421875 6790.77294921875 131.21072387695312 5824.7919921875 132.08941650390625 9121.0087890625 132.10247802734375 16786.96875 132.1322784423828 8273.48046875 132.14825439453125 12889.634765625 132.19252014160156 11789.9130859375 132.22962951660156 5037.650390625 142.04835510253906 9194.9755859375 142.0662078857422 1640246.875 142.0895538330078 10817.96484375 142.1009063720703 5404.62451171875 142.10508728027344 7783.2861328125 142.11489868164062 6098.51806640625 143.0614776611328 32627.14453125 144.08163452148438 56595.79296875 156.0695037841797 12535.3486328125 156.08221435546875 14069.408203125 157.0770721435547 104530.3828125 158.0970916748047 13531.9326171875 166.6498260498047 9124.396484375 168.0815887451172 46839.24609375 169.07704162597656 37582.7734375 181.0758514404297 7663.77099609375 182.9995574951172 7676.30419921875 183.006591796875 13323.134765625 183.09262084960938 2847544.0 185.01380920410156 12995.1083984375 185.0212860107422 15828.39453125 185.04443359375 17634.333984375 185.05177307128906 22257.474609375 185.05934143066406 25914.544921875 185.0671844482422 24491.4609375 185.0745391845703 28408.0 185.08206176757812 23197.15625 185.1081085205078 4515158.5 185.13592529296875 24335.5390625 185.14285278320312 32685.251953125 185.15069580078125 25279.208984375 185.1587677001953 19703.083984375 185.1656494140625 23775.935546875 185.1735076904297 19916.0390625 185.1812744140625 16461.75390625 185.1886749267578 16333.609375 185.1967315673828 13171.8818359375 185.2042236328125 12144.509765625 185.21133422851562 15222.5986328125 185.2667694091797 4851.2236328125 185.2721405029297 10076.5322265625 192.27366638183594 9173.5634765625 197.29776000976562 6378.822265625 197.32025146484375 16054.83984375 197.3567352294922 7686.90576171875 197.40391540527344 14941.908203125 197.43714904785156 6992.7568359375 197.462158203125 7808.5869140625 197.48643493652344 13046.0029296875 197.51548767089844 7436.994140625 197.54180908203125 6372.7734375 197.55889892578125 6683.55224609375 197.59451293945312 6969.994140625 198.9332275390625 5611.34716796875 199.79563903808594 12276.6474609375 199.8779296875 5017.81982421875 205.7412109375 8273.267578125 208.93800354003906 5586.572265625 212.07159423828125 36904.85546875 228.38233947753906 5506.64599609375 230.10272216796875 8757.162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677272 PEPMASS=459.203308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677272 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677272 SCANS=624 116.05029296875 16634.46875 125.74180603027344 4919.98193359375 132.07916259765625 12688.33984375 132.10015869140625 11948.5 132.1105194091797 5339.82373046875 132.11587524414062 6196.400390625 132.132568359375 4941.591796875 132.14149475097656 5476.1064453125 132.1553955078125 10258.3271484375 132.16868591308594 10196.0732421875 132.2125701904297 8759.70703125 142.06613159179688 64108.2109375 156.06886291503906 6589.95849609375 158.0979766845703 4993.13623046875 183.09254455566406 101257.2265625 185.1082305908203 171990.59375 187.70852661132812 5091.201171875 189.86807250976562 4590.251953125 197.28396606445312 11284.5732421875 197.29554748535156 8455.8017578125 197.3223114013672 8466.2275390625 197.3792266845703 10810.4345703125 197.39984130859375 9733.2001953125 197.44427490234375 14681.5029296875 197.52618408203125 9033.3515625 197.54762268066406 5744.49755859375 197.5697479248047 6654.66357421875 197.60665893554688 7340.5703125 197.6316375732422 6024.37158203125 198.8279571533203 5914.638671875 199.79452514648438 12802.2744140625 205.73353576660156 10792.0791015625 228.73947143554688 4957.90478515625 228.7480926513672 7836.244140625 228.78271484375 5782.57666015625 228.79006958007812 8450.7294921875 228.83206176757812 8696.1943359375 228.87347412109375 12284.6904296875 228.89427185058594 13658.5048828125 228.9083709716797 9081.0166015625 228.91586303710938 13185.4072265625 228.92642211914062 14560.03125 228.9467315673828 17438.193359375 228.9579315185547 17107.15234375 228.9785614013672 21095.916015625 228.98997497558594 19532.783203125 229.00015258789062 22070.54296875 229.01292419433594 21559.8046875 229.0203094482422 34601.59375 229.0335693359375 24915.046875 229.04188537597656 34426.49609375 229.05255126953125 34184.41015625 229.0617218017578 29810.236328125 229.09791564941406 6116265.5 229.1369171142578 31855.169921875 229.14663696289062 36546.88671875 229.15753173828125 32041.466796875 229.1671142578125 32738.708984375 229.1786651611328 23276.380859375 229.1886444091797 22537.958984375 229.19888305664062 22276.986328125 229.20986938476562 18341.404296875 229.2198028564453 18860.27734375 229.2314453125 14559.6103515625 229.24070739746094 17986.857421875 229.26104736328125 16592.93359375 229.27328491210938 10837.724609375 229.28387451171875 9723.84375 229.29296875 12359.1318359375 229.3046875 8937.8935546875 229.3148193359375 9137.5498046875 229.32452392578125 10840.2060546875 229.33641052246094 7202.18212890625 229.34649658203125 7555.81591796875 229.35633850097656 8277.58984375 229.36671447753906 8673.6787109375 229.39759826660156 10643.1689453125 229.4214324951172 4671.79150390625 229.4295654296875 6786.2880859375 240.75917053222656 4380.580078125 260.3781433105469 8333.732421875 271.1624755859375 5162.49267578125 271.1786804199219 5074.92333984375 278.5641174316406 5077.44091796875 283.8612060546875 19680.728515625 295.4983215332031 5563.041015625 326.1054382324219 5683.021484375 326.26800537109375 11355.5048828125 326.4102783203125 5163.0244140625 335.57623291015625 6113.65478515625 340.0876159667969 12206.888671875 341.0569763183594 8833.76171875 341.1628112792969 32181.482421875 354.16485595703125 8451.1640625 404.0024719238281 5272.18994140625 418.1856689453125 5658.048828125 462.89825439453125 12283.947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677273 PEPMASS=481.184845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677273 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677273 SCANS=645 125.37212371826172 5019.26708984375 132.0679931640625 6517.708984375 132.08914184570312 13000.75 132.11036682128906 10744.724609375 132.1334991455078 10800.40234375 132.15386962890625 11221.533203125 132.1640625 8163.87841796875 132.17880249023438 6395.82421875 132.21202087402344 7919.78515625 153.83267211914062 5051.49951171875 166.6535186767578 6570.7001953125 181.07542419433594 6222.134765625 183.0916290283203 23786.306640625 185.1085205078125 22775.57421875 192.2667999267578 8019.982421875 196.02174377441406 4985.2578125 197.2933807373047 14025.77734375 197.31336975097656 10020.88671875 197.39732360839844 12981.68359375 197.4121551513672 11261.65234375 197.4564666748047 9339.9599609375 197.50534057617188 7576.064453125 197.52301025390625 7306.3349609375 197.5516357421875 4474.4130859375 197.58558654785156 7446.21875 198.99041748046875 9087.1005859375 199.79420471191406 12855.6904296875 205.7442169189453 8529.810546875 214.2213897705078 4772.07568359375 229.0121612548828 4945.90576171875 229.09767150878906 220684.71875 250.1251678466797 5129.939453125 251.07936096191406 201352.78125 260.3963928222656 6027.47119140625 271.1224060058594 13244.6884765625 279.09490966796875 5694.0869140625 279.4337158203125 4764.736328125 283.8630065917969 20060.6796875 318.5162658691406 5534.673828125 326.11590576171875 5372.20166015625 326.2925720214844 5943.8134765625 326.4248962402344 5650.57861328125 340.1078796386719 13717.13671875 341.124755859375 28727.576171875 342.5423278808594 5283.4296875 354.1181640625 15259.8408203125 375.3428649902344 5005.29736328125 410.6965026855469 7313.15673828125 462.9229431152344 14772.2529296875 474.93963623046875 6055.7158203125 481.99761962890625 11167.404296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677274 PEPMASS=229.098221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677274 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677274 SCANS=602 55.31293869018555 10914.6982421875 55.32023620605469 20644.2734375 55.32456588745117 27547.296875 55.32794952392578 10260.05078125 55.33180236816406 29949.470703125 55.3349609375 35155.3671875 55.33747482299805 38165.5 55.342063903808594 24899.625 55.34642791748047 27958.2109375 55.35039138793945 32506.021484375 55.35356521606445 41285.78125 55.35848617553711 26570.806640625 55.35996627807617 24493.890625 55.36348342895508 29761.580078125 55.367767333984375 24372.064453125 55.3702278137207 14783.12109375 55.374393463134766 27642.40625 55.378299713134766 17326.22265625 55.38091278076172 11306.6435546875 55.3855094909668 17087.77734375 55.39046096801758 31849.29296875 55.39375305175781 15595.8017578125 55.40239334106445 19673.453125 55.406768798828125 17415.04296875 55.414306640625 14250.8984375 55.41908645629883 12364.3759765625 55.42550277709961 11824.4931640625 55.43071365356445 8628.41796875 55.43740463256836 10565.58203125 55.443077087402344 8546.796875 55.45500564575195 7201.34912109375 58.89238357543945 5998.1318359375 61.12602233886719 6565.865234375 67.59766387939453 6108.69287109375 67.69435119628906 6368.3671875 71.05572509765625 11265.1748046875 71.06222534179688 12993.8212890625 71.06800842285156 13309.724609375 71.07506561279297 22422.28125 71.08214569091797 13416.630859375 71.0879135131836 20716.001953125 71.09257507324219 30097.291015625 71.09925079345703 21019.185546875 71.10597229003906 25359.892578125 71.11150360107422 17648.67578125 71.11856079101562 10037.6904296875 71.12551879882812 15912.28125 71.13362884521484 21874.9453125 71.14225006103516 11901.615234375 71.15113830566406 24153.279296875 71.15643310546875 6931.470703125 71.15935516357422 6796.29931640625 71.1690444946289 14696.8388671875 72.00971984863281 9896.083984375 85.13030242919922 7285.0810546875 85.27408599853516 8333.02734375 85.2807388305664 18276.123046875 85.28825378417969 9574.9541015625 85.29402160644531 9922.0654296875 86.02555847167969 10459.7138671875 89.54854583740234 6363.0830078125 92.03658294677734 12275.5791015625 92.038818359375 17526.8203125 92.0507583618164 2250307.5 94.61800384521484 12587.771484375 94.62384796142578 9181.984375 94.62904357910156 8325.3828125 94.64803314208984 20413.28515625 94.65492248535156 9853.78125 94.66146850585938 11878.498046875 94.66669464111328 13156.0087890625 94.6728744506836 7962.40576171875 94.67806243896484 11324.8896484375 94.68661499023438 13009.443359375 94.69672393798828 9458.1064453125 94.70133209228516 6141.8193359375 94.71112823486328 10003.39453125 94.71979522705078 6708.8232421875 94.73722839355469 15247.193359375 94.76359558105469 10245.8544921875 100.04052734375 1246880.75 101.17659759521484 6741.904296875 105.43821716308594 6185.3740234375 111.39530181884766 6832.3134765625 115.94628143310547 6843.572265625 115.94935607910156 6293.53173828125 115.95356750488281 6176.12646484375 115.9584732055664 10692.2255859375 115.96527099609375 10957.3984375 115.97018432617188 10083.2490234375 115.97706604003906 11923.8583984375 115.98430633544922 14773.783203125 115.98914337158203 12636.3828125 115.99586486816406 15997.54296875 116.00320434570312 18514.638671875 116.01093292236328 22567.982421875 116.01905059814453 26018.43359375 116.02581787109375 32806.9140625 116.03336334228516 34254.9921875 116.05064392089844 6576374.5 116.0669937133789 33340.58203125 116.07081604003906 31484.931640625 116.07878875732422 37980.0078125 116.08637237548828 27405.484375 116.0935287475586 18428.296875 116.10079193115234 14785.0126953125 116.10908508300781 17392.689453125 116.11638641357422 12450.8515625 116.12017059326172 11133.2578125 116.12772369384766 10505.09375 116.13220977783203 10362.6279296875 116.13892364501953 8526.9189453125 116.1436538696289 11412.21484375 131.1859893798828 10038.3994140625 132.12521362304688 6859.634765625 132.1421356201172 8403.224609375 132.15809631347656 13270.427734375 132.17184448242188 6602.49560546875 132.19610595703125 11462.9423828125 132.20849609375 12222.291015625 132.21986389160156 10495.818359375 132.23129272460938 10727.0810546875 132.25137329101562 12597.9091796875 132.27764892578125 9159.6591796875 132.2943115234375 9083.0732421875 132.65792846679688 6320.0966796875 132.95950317382812 5881.1513671875 133.75926208496094 8021.3974609375 142.03842163085938 13126.2607421875 142.04434204101562 9475.1787109375 142.04852294921875 7116.07080078125 142.0662078857422 2004597.0 143.06182861328125 38460.3828125 144.081787109375 63752.8828125 146.80918884277344 7624.376953125 156.0696258544922 18685.416015625 156.08309936523438 17119.740234375 157.07705688476562 158573.375 158.0968017578125 24182.044921875 168.0819854736328 58618.98046875 169.0767364501953 45810.32421875 172.05435180664062 8040.6396484375 181.07691955566406 14584.296875 183.09263610839844 3619695.0 183.11878967285156 24725.890625 184.91607666015625 8431.65234375 184.92214965820312 11504.7060546875 185.00650024414062 14801.919921875 185.0135040283203 23782.287109375 185.0220947265625 14373.458984375 185.0287322998047 24171.751953125 185.03665161132812 21900.224609375 185.04405212402344 26936.015625 185.0519561767578 27221.97265625 185.05938720703125 30677.2265625 185.06707763671875 34080.08984375 185.07444763183594 39663.6015625 185.08245849609375 25872.94140625 185.10813903808594 5771005.5 185.1354522705078 37506.62109375 185.1431121826172 34592.984375 185.1506805419922 33017.04296875 185.1585693359375 28054.462890625 185.1657257080078 32060.162109375 185.1734619140625 23852.349609375 185.1965789794922 16051.939453125 185.20448303222656 15071.162109375 185.211181640625 22244.193359375 192.2362060546875 16174.3349609375 197.4023895263672 10636.45703125 197.4261474609375 14893.07421875 197.45361328125 12514.404296875 197.46701049804688 20177.005859375 197.50782775878906 10518.44921875 197.53155517578125 15453.4541015625 197.54315185546875 8396.70703125 197.56402587890625 20358.046875 197.59877014160156 9070.275390625 197.6198272705078 17377.626953125 197.64515686035156 7454.61572265625 197.7838592529297 6307.03466796875 199.02212524414062 11371.80078125 199.81826782226562 16948.01953125 202.022705078125 7016.85107421875 205.77101135253906 8908.794921875 212.07150268554688 45485.3828125 221.1219940185547 6751.15576171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677275 PEPMASS=459.203857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677275 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677275 SCANS=604 116.05038452148438 14759.890625 132.17083740234375 11665.3876953125 132.21742248535156 14746.4541015625 132.25439453125 5861.9873046875 132.26077270507812 4849.119140625 132.29795837402344 5883.23388671875 133.4186248779297 4618.35791015625 142.06600952148438 57259.5625 149.9425048828125 4996.89599609375 173.50445556640625 7237.64208984375 175.87767028808594 5277.318359375 183.0925750732422 93870.203125 185.1082305908203 188753.203125 192.248291015625 13014.8583984375 197.42787170410156 15037.2880859375 197.5056915283203 21656.65625 197.58566284179688 12615.28125 197.6475372314453 7229.72607421875 197.6714630126953 5391.56396484375 199.02064514160156 5945.638671875 199.82115173339844 10783.6787109375 205.73529052734375 9982.3271484375 209.78884887695312 5324.87890625 214.20448303222656 4683.60400390625 228.8229217529297 6009.73779296875 228.83285522460938 7103.3056640625 228.84283447265625 8589.494140625 228.85360717773438 8329.712890625 228.8641815185547 8692.65625 228.8744354248047 9505.98046875 228.89479064941406 12459.06640625 228.9054412841797 12867.6240234375 228.92630004882812 14097.47265625 228.9369659423828 14984.546875 228.9498291015625 11961.4091796875 228.9580535888672 16201.5224609375 228.9686279296875 17571.439453125 228.9803009033203 16976.98828125 228.98915100097656 23459.37890625 229.00112915039062 20387.318359375 229.0103759765625 25871.0859375 229.0215606689453 25754.720703125 229.03245544433594 28937.94921875 229.04164123535156 37876.015625 229.05274963378906 34425.0390625 229.0615997314453 28787.8359375 229.09783935546875 6212004.5 229.1368865966797 31987.759765625 229.1471405029297 33233.91015625 229.15692138671875 33583.18359375 229.16761779785156 29907.216796875 229.17788696289062 28711.111328125 229.18927001953125 21094.572265625 229.19876098632812 22814.453125 229.20941162109375 20519.0703125 229.2207794189453 15668.498046875 229.23077392578125 15644.7890625 229.2406005859375 17449.130859375 229.25180053710938 13994.3681640625 229.26268005371094 11782.962890625 229.27210998535156 13845.189453125 229.28347778320312 10805.8740234375 229.29348754882812 10615.6376953125 229.3050994873047 9002.271484375 229.31385803222656 11940.435546875 229.32736206054688 7852.87890625 229.33474731445312 11108.2724609375 229.357421875 6419.880859375 229.36729431152344 7552.37548828125 229.37680053710938 9437.357421875 229.39051818847656 4905.0556640625 229.39804077148438 6864.0732421875 229.4106903076172 5677.89453125 229.4188232421875 7875.21240234375 246.88478088378906 5172.95166015625 260.38323974609375 10159.833984375 271.10107421875 12070.55078125 273.6129455566406 6378.96728515625 279.0621032714844 4900.37158203125 280.287841796875 4878.22119140625 283.8645935058594 18467.7734375 293.893310546875 5271.1357421875 326.4838562011719 8726.16796875 340.0872802734375 13523.69140625 341.01849365234375 7717.3994140625 341.0763244628906 5949.21484375 341.1296691894531 32693.421875 348.93951416015625 6605.32763671875 354.09051513671875 15719.078125 384.46038818359375 6895.69384765625 462.9046936035156 13911.1064453125 467.32708740234375 5275.70654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677276 PEPMASS=481.185242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677276 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677276 SCANS=623 124.82719421386719 5524.27490234375 131.1590118408203 4570.72265625 132.1130828857422 9188.1357421875 132.12086486816406 7980.23974609375 132.13475036621094 6742.1865234375 132.15335083007812 5887.513671875 132.15773010253906 6685.21240234375 132.16653442382812 4924.06494140625 132.17892456054688 7572.5595703125 132.19903564453125 8130.3154296875 132.2283172607422 8252.138671875 132.2734832763672 6993.51318359375 132.3238067626953 6292.31640625 135.134521484375 5217.63525390625 160.79159545898438 4728.474609375 170.97946166992188 5421.84521484375 183.09158325195312 12852.240234375 184.5237579345703 5054.5458984375 185.10748291015625 14392.0244140625 192.23255920410156 8529.453125 193.074462890625 5075.763671875 197.32455444335938 9151.6748046875 197.3457794189453 16425.935546875 197.40179443359375 4953.30810546875 197.42694091796875 15083.6044921875 197.51824951171875 6294.8837890625 197.54177856445312 9797.6806640625 197.60130310058594 9415.3603515625 197.62252807617188 6956.31982421875 199.0197296142578 9147.841796875 199.81976318359375 11625.9013671875 205.73159790039062 6332.05126953125 205.82806396484375 4640.31396484375 212.6475830078125 5712.33935546875 229.09796142578125 159221.84375 251.0796356201172 158043.03125 251.40380859375 5305.44384765625 271.076904296875 11666.2548828125 271.1434326171875 5982.5908203125 280.8658752441406 7122.57470703125 281.9519958496094 5577.25146484375 283.8617248535156 18055.29296875 326.1776428222656 6243.62890625 326.2027587890625 5765.91650390625 326.33984375 7958.97119140625 340.0871887207031 11436.095703125 341.1630554199219 32316.017578125 354.0592346191406 16331.078125 400.71710205078125 4707.17236328125 462.8999328613281 13005.4091796875 474.93438720703125 9303.7255859375 481.9176025390625 12531.4775390625 492.32745361328125 4357.265625 492.3617248535156 4577.05810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677277 PEPMASS=229.098907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677277 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677277 SCANS=604 56.32357406616211 10148.181640625 56.32621383666992 8176.62451171875 56.33218002319336 9868.884765625 56.33560562133789 24750.126953125 56.33833312988281 19107.25 56.34388732910156 13478.8662109375 56.34858322143555 31025.263671875 56.352596282958984 8665.5810546875 56.356788635253906 24865.6328125 56.35951614379883 16835.01953125 56.36402893066406 28622.982421875 56.369972229003906 9382.701171875 56.37166976928711 9627.90625 56.37360382080078 6503.2158203125 56.37510681152344 6650.60546875 56.37812805175781 9406.9267578125 56.38364028930664 15450.5634765625 56.3882942199707 18838.58203125 56.39052200317383 17619.591796875 56.39601135253906 13823.2509765625 56.40058898925781 14441.2392578125 56.40333557128906 9164.9052734375 56.40553665161133 7393.36962890625 56.40901565551758 16279.126953125 56.418060302734375 9379.888671875 56.42122268676758 12365.5791015625 56.423789978027344 11101.9912109375 56.430274963378906 8878.9677734375 56.43366241455078 9711.7724609375 56.43584442138672 9263.0615234375 56.44273376464844 7414.33642578125 56.44816970825195 8490.11328125 56.45474624633789 6611.68017578125 60.5582389831543 4191.06201171875 67.97632598876953 5736.82275390625 68.02568817138672 3905.37255859375 68.28767395019531 5482.57080078125 70.41816711425781 5059.66748046875 72.00972747802734 8351.9111328125 72.15230560302734 5770.4755859375 72.34772491455078 6703.32568359375 72.35408020019531 9116.4208984375 72.35812377929688 11378.208984375 72.36266326904297 7166.00390625 72.3658447265625 5952.01025390625 72.37382507324219 25151.357421875 72.38494110107422 11387.6181640625 72.38836669921875 5496.20458984375 72.39167022705078 10529.900390625 72.3951416015625 18913.388671875 72.40676879882812 8831.4501953125 72.41226196289062 11060.5302734375 72.41561126708984 7953.7900390625 72.42097473144531 6614.8515625 72.4237060546875 11423.5283203125 72.43085479736328 16192.833984375 72.43812561035156 7895.07861328125 72.44239044189453 9428.4853515625 72.44866180419922 9557.005859375 72.45610046386719 8023.88623046875 72.46094512939453 8279.8193359375 72.465576171875 6307.20947265625 72.47441101074219 7884.67236328125 72.4785385131836 7478.28173828125 72.4830551147461 5807.96875 72.49678039550781 6823.7197265625 72.51490020751953 4408.47607421875 79.87663269042969 4508.4375 80.75243377685547 5271.7470703125 85.15160369873047 15281.177734375 85.15736389160156 4407.23876953125 87.33172607421875 5963.517578125 92.05105590820312 1689096.25 92.25788116455078 4685.24658203125 96.1767807006836 6111.47119140625 96.32626342773438 4643.29296875 96.33108520507812 7217.95849609375 96.34285736083984 6338.99560546875 96.34634399414062 7968.9296875 96.3518295288086 12270.5087890625 96.36925506591797 8648.6162109375 96.37693786621094 13197.623046875 96.40001678466797 7059.2451171875 96.40770721435547 12115.6669921875 96.42510986328125 7824.67529296875 96.43748474121094 12219.83984375 96.44866180419922 9803.9736328125 96.46257019042969 4977.2158203125 96.47572326660156 8363.8193359375 96.49610137939453 5832.1826171875 98.3587646484375 5649.54248046875 100.04084014892578 936392.5625 115.69064331054688 5597.31005859375 115.96730041503906 6401.560546875 115.97021484375 9921.560546875 115.9749526977539 6043.1005859375 115.97775268554688 10041.5908203125 115.98531341552734 13217.0556640625 115.9896469116211 9248.654296875 115.99296569824219 11613.134765625 115.997314453125 10193.6845703125 116.00051879882812 14241.6513671875 116.0046615600586 12424.6884765625 116.0083236694336 15458.2529296875 116.01200103759766 17258.28125 116.01583862304688 18232.5390625 116.01947021484375 21791.4765625 116.02371978759766 18654.349609375 116.02706146240234 25405.822265625 116.03141784667969 24596.1015625 116.03443908691406 36471.03515625 116.038330078125 25929.47265625 116.05109405517578 4892577.5 116.06513977050781 27096.890625 116.06893157958984 24090.138671875 116.0722885131836 27910.451171875 116.07642364501953 22555.958984375 116.07977294921875 26631.638671875 116.08385467529297 18771.607421875 116.08768463134766 16645.99609375 116.0913314819336 14923.9052734375 116.09498596191406 15853.8994140625 116.09906005859375 12096.6904296875 116.10263061523438 12713.7275390625 116.10641479492188 11920.869140625 116.11074829101562 9382.5625 116.11373138427734 14289.66015625 116.12139129638672 9843.279296875 116.12527465820312 9639.822265625 116.13638305664062 9565.4853515625 116.14398956298828 8962.4423828125 116.15914154052734 8795.4287109375 116.19389343261719 5233.20166015625 116.19685363769531 6979.87890625 130.06666564941406 9867.7373046875 131.40634155273438 8116.51708984375 132.87222290039062 4373.71728515625 134.56256103515625 10932.6875 134.5707244873047 13193.6875 134.59266662597656 7982.85546875 134.60569763183594 8286.3974609375 134.6134796142578 6424.88037109375 134.62986755371094 8433.189453125 134.6407470703125 8221.97265625 134.6549072265625 6840.7099609375 134.6599578857422 6072.3740234375 134.66807556152344 6093.7431640625 134.70960998535156 7229.27734375 134.80335998535156 5622.7919921875 136.27252197265625 5319.9296875 137.35194396972656 7598.39990234375 142.04380798339844 12559.6103515625 142.0666961669922 1507071.25 143.0619354248047 25103.166015625 144.0823211669922 48169.5234375 156.0690155029297 10288.9248046875 156.08316040039062 12444.35546875 156.3885498046875 4270.7470703125 157.07754516601562 100859.3203125 157.626708984375 8319.80078125 158.09722900390625 13837.5068359375 166.19471740722656 8223.1875 168.08233642578125 38959.65625 169.07765197753906 30595.857421875 171.016357421875 5624.74609375 176.7613525390625 5169.58349609375 176.77523803710938 5159.7431640625 181.07737731933594 21091.376953125 183.02963256835938 12166.4150390625 183.03555297851562 6794.76171875 183.05931091308594 17245.39453125 183.06605529785156 10921.44921875 183.0932159423828 2609546.5 183.1192626953125 13443.0009765625 183.12619018554688 14977.23828125 183.1493377685547 17301.1640625 183.15560913085938 8625.0712890625 185.08241271972656 25368.8359375 185.10873413085938 4238680.0 192.5592803955078 5737.3232421875 198.31759643554688 8361.8740234375 199.07562255859375 11907.2373046875 201.0043182373047 12002.5087890625 201.0260467529297 7896.84326171875 201.04527282714844 9255.642578125 201.07057189941406 6116.47607421875 201.0838623046875 7575.498046875 201.11053466796875 9670.716796875 201.13040161132812 11007.576171875 201.1736297607422 14413.263671875 201.25692749023438 9173.98828125 205.17953491210938 9131.787109375 212.07212829589844 36926.9921875 229.09878540039062 319271.90625 230.10231018066406 16763.83203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677278 PEPMASS=459.204742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677278 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677278 SCANS=637 116.05079650878906 16495.564453125 131.40750122070312 5189.908203125 134.4871826171875 5110.44580078125 134.53524780273438 12525.0634765625 134.54928588867188 10678.251953125 134.58285522460938 10521.7412109375 134.59288024902344 9457.00390625 134.6046905517578 6415.22314453125 134.61732482910156 8882.8955078125 134.6614990234375 6357.47802734375 137.34800720214844 6905.99560546875 142.0663604736328 60756.55078125 144.08389282226562 5911.107421875 145.12557983398438 5906.71044921875 156.06996154785156 8584.4521484375 156.08233642578125 15870.5595703125 157.07647705078125 6847.85546875 157.63021850585938 6564.05029296875 158.09719848632812 13378.4638671875 166.1916961669922 8771.224609375 168.6663055419922 4465.435546875 169.6388397216797 4575.0234375 174.2117156982422 6264.09375 175.70077514648438 4588.14892578125 181.07626342773438 16813.765625 183.0929718017578 286689.4375 185.10858154296875 373952.40625 191.0869140625 18301.486328125 191.1057891845703 24068.08984375 191.11849975585938 23992.658203125 192.5593719482422 9932.4296875 198.31488037109375 10225.6201171875 199.07603454589844 7576.36328125 200.9409637451172 11515.1259765625 200.9595947265625 13984.62890625 201.03919982910156 12382.591796875 201.06182861328125 6448.57421875 201.10397338867188 11995.5615234375 201.12881469726562 7587.61572265625 201.1529998779297 6006.7294921875 201.1837615966797 7778.15673828125 201.2126922607422 8314.0546875 228.7288818359375 6748.11279296875 228.7378387451172 9804.279296875 228.77964782714844 12027.509765625 228.8246612548828 8130.86083984375 228.83184814453125 16536.85546875 228.8440704345703 9941.5283203125 228.85304260253906 13962.4111328125 228.86512756347656 10679.9189453125 228.8739471435547 17088.4375 228.8853302001953 14143.845703125 228.89524841308594 16290.2587890625 228.90603637695312 16159.275390625 228.91644287109375 17819.494140625 228.92706298828125 17565.08203125 228.93682861328125 23969.33984375 228.94839477539062 17859.0546875 228.95851135253906 21514.248046875 228.96875 25245.0078125 228.97886657714844 33083.59375 228.9903564453125 24971.5625 228.99990844726562 35114.26953125 229.0105743408203 36776.98828125 229.02159118652344 35949.2109375 229.0313262939453 48703.2109375 229.04202270507812 50624.8203125 229.0528106689453 45542.5625 229.06243896484375 44694.01171875 229.0985565185547 8071684.0 229.13729858398438 41581.19921875 229.14637756347656 61097.75 229.15756225585938 45219.875 229.1678009033203 43171.54296875 229.177978515625 43913.19921875 229.1892547607422 30281.69921875 229.19911193847656 33305.078125 229.20950317382812 32708.740234375 229.22030639648438 26353.513671875 229.2313995361328 20178.42578125 229.24078369140625 26265.1640625 229.2516632080078 21356.478515625 229.2624053955078 17947.216796875 229.27313232421875 16431.421875 229.28268432617188 21391.919921875 229.32627868652344 10978.31640625 229.3354949951172 15872.1337890625 229.34609985351562 12555.177734375 229.35621643066406 14667.509765625 229.36830139160156 8697.61328125 229.37718200683594 12878.173828125 239.117919921875 5148.7744140625 259.67352294921875 6076.05615234375 271.5362548828125 8224.2626953125 273.6127624511719 8176.09912109375 274.8153381347656 7221.24755859375 279.0794982910156 5231.28173828125 279.3158874511719 6342.857421875 279.8704833984375 6403.3310546875 283.8625183105469 13247.4462890625 298.2877197265625 5418.75341796875 318.6123046875 5614.9853515625 332.1531982421875 8363.5693359375 332.32928466796875 8749.265625 332.44903564453125 7827.90966796875 339.167236328125 10199.02734375 340.5362243652344 5673.00146484375 340.59295654296875 33905.55078125 340.6963195800781 7076.71044921875 348.5961608886719 4882.28955078125 354.6577453613281 11340.6123046875 461.6455383300781 9106.7763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677279 PEPMASS=229.098679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677279 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677279 SCANS=620 56.353172302246094 15282.376953125 56.35940933227539 10650.298828125 56.36131286621094 11073.232421875 56.364051818847656 14095.763671875 56.37041091918945 39951.234375 56.37606430053711 29122.37109375 56.37745666503906 23907.166015625 56.38027572631836 42524.8515625 56.38306427001953 48333.1015625 56.389530181884766 47629.2265625 56.394474029541016 12427.1962890625 56.39711380004883 41654.421875 56.40154266357422 21373.373046875 56.40534973144531 25668.83984375 56.4136848449707 52506.16015625 56.41758728027344 12316.65625 56.42069625854492 19252.865234375 56.426414489746094 38306.66796875 56.43296432495117 20016.951171875 56.43655776977539 13876.720703125 56.440067291259766 22863.53515625 56.44276428222656 10997.9091796875 56.4453125 15673.970703125 56.44861602783203 16133.7822265625 56.4525146484375 30299.19921875 56.457332611083984 10106.6357421875 56.46126174926758 18991.568359375 56.46522903442383 24037.66796875 56.469661712646484 9885.0 56.473297119140625 11510.974609375 56.47740173339844 11701.3974609375 56.479244232177734 9639.666015625 56.49327850341797 9077.427734375 56.51093292236328 8722.1923828125 57.815486907958984 8612.3095703125 62.51781463623047 8608.1796875 65.94679260253906 10445.41015625 66.68177795410156 8289.177734375 72.00940704345703 14735.02734375 72.39779663085938 20592.4140625 72.4012222290039 22410.39453125 72.40955352783203 11690.8984375 72.4168472290039 42178.296875 72.42234802246094 17263.26953125 72.42711639404297 22611.580078125 72.42964935302734 19203.5546875 72.43367004394531 24060.826171875 72.43738555908203 15089.8623046875 72.4419174194336 11333.8095703125 72.44869995117188 17057.291015625 72.4576416015625 27688.765625 72.46158599853516 23262.1484375 72.46562957763672 14930.4609375 72.4719009399414 13724.0 72.4820556640625 14899.8125 72.48927307128906 14752.8837890625 72.49507904052734 12284.68359375 72.500732421875 12578.1923828125 72.50694274902344 16035.6025390625 72.51301574707031 15480.638671875 72.51921081542969 9359.1640625 72.52461242675781 11722.3310546875 72.53096771240234 9799.7470703125 72.53632354736328 11359.1943359375 72.57769012451172 8691.232421875 75.08936309814453 7743.7255859375 78.26617431640625 9744.0654296875 78.56232452392578 11055.0068359375 85.1156234741211 9312.474609375 85.15772247314453 26011.037109375 85.16677856445312 11017.11328125 87.3605728149414 11475.68359375 92.02581787109375 12712.455078125 92.02816009521484 10468.8173828125 92.05103302001953 2357287.0 93.06809997558594 8534.98828125 96.37478637695312 11828.7109375 96.38924407958984 11060.4033203125 96.40580749511719 17586.9765625 96.4134292602539 19779.609375 96.42545318603516 17622.40625 96.4540786743164 19735.07421875 96.4596176147461 8353.7021484375 96.466552734375 19985.08984375 96.480712890625 10351.4091796875 96.51335906982422 10799.23828125 96.51708221435547 13541.025390625 96.54081726074219 10245.279296875 96.54536437988281 8640.5107421875 100.04082489013672 1324153.375 102.72657012939453 10609.890625 115.98243713378906 9498.7763671875 115.98532104492188 16805.150390625 115.99732208251953 12544.0888671875 116.00102233886719 15750.2119140625 116.00418853759766 21598.4609375 116.01175689697266 25815.265625 116.01592254638672 23951.513671875 116.01953125 27869.71484375 116.02351379394531 28420.314453125 116.02713012695312 34605.01953125 116.03079223632812 40526.87890625 116.03507232666016 30905.17578125 116.03807067871094 32864.50390625 116.05106353759766 6760329.0 116.06566619873047 32657.958984375 116.06839752197266 50877.25 116.07282257080078 30372.8671875 116.07605743408203 34507.88671875 116.08060455322266 22377.576171875 116.08358001708984 28342.427734375 116.08744049072266 24574.484375 116.09137725830078 20514.88671875 116.09501647949219 20166.88671875 116.09910583496094 15034.7724609375 116.10295867919922 14602.103515625 116.10616302490234 20056.51171875 116.11095428466797 10720.2294921875 116.11383056640625 16257.9892578125 116.11831665039062 9055.7958984375 116.12139892578125 13006.859375 116.12579345703125 9261.2685546875 116.12886810302734 13320.0166015625 116.4151840209961 8268.29296875 120.56074523925781 8168.4892578125 130.0677032470703 10147.1943359375 131.27194213867188 13989.677734375 133.77320861816406 7873.90966796875 134.64906311035156 15428.662109375 134.6582794189453 18335.23828125 134.69110107421875 12022.533203125 134.7051239013672 16982.228515625 134.7144317626953 20015.01171875 134.73805236816406 18973.626953125 134.7682342529297 10615.1806640625 134.81460571289062 10579.13671875 142.06668090820312 2015600.5 143.06167602539062 39825.96875 144.0823974609375 78044.171875 156.08279418945312 14340.6552734375 157.07754516601562 139100.515625 157.46617126464844 14809.3818359375 158.09706115722656 19198.787109375 168.0821533203125 63745.26171875 169.07826232910156 38467.4609375 181.0772247314453 13448.619140625 183.02232360839844 15363.03125 183.02838134765625 10646.8515625 183.05201721191406 25975.23828125 183.05812072753906 14980.189453125 183.09317016601562 3731485.0 185.09046936035156 18137.61328125 185.1087188720703 6165160.0 192.35934448242188 14817.0576171875 198.310546875 20518.10546875 199.07569885253906 17781.2265625 201.11370849609375 11122.8408203125 201.12672424316406 14408.4873046875 201.138671875 16972.798828125 201.1986846923828 10697.0830078125 201.21900939941406 31074.49609375 201.23916625976562 13743.2099609375 201.28042602539062 18273.23828125 201.30982971191406 12875.921875 201.3355712890625 17068.669921875 201.39598083496094 13808.8515625 201.41790771484375 11718.0478515625 201.48204040527344 11814.578125 205.19207763671875 10259.16015625 205.85446166992188 10365.1171875 212.072509765625 52200.37890625 236.7775421142578 8828.70703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677280 PEPMASS=459.204803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677280 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677280 SCANS=648 116.05014038085938 12566.26953125 117.0810546875 5410.546875 129.489990234375 5067.25439453125 131.2706756591797 10127.00390625 132.4891357421875 5133.52685546875 134.62684631347656 10265.4521484375 134.6391143798828 9494.6611328125 134.6714630126953 9664.94140625 134.6869659423828 9880.6982421875 134.69760131835938 7254.50439453125 134.720458984375 7845.6240234375 134.72938537597656 7534.92919921875 134.7655029296875 9767.2080078125 142.0666046142578 51265.6640625 151.7434539794922 5016.29638671875 156.06845092773438 7759.23095703125 157.07699584960938 6299.3564453125 157.4658966064453 8214.8271484375 169.91644287109375 4790.17626953125 181.07765197753906 7940.21240234375 183.09304809570312 212266.578125 185.10870361328125 279333.78125 192.3607635498047 9019.9375 199.07252502441406 11943.5107421875 201.08837890625 4457.72509765625 201.11114501953125 16213.21484375 201.16468811035156 7911.84033203125 201.19532775878906 17411.15625 201.26055908203125 8545.8154296875 201.27609252929688 9643.619140625 201.3103790283203 8934.169921875 201.3291015625 7100.16943359375 201.35011291503906 8628.2763671875 205.18389892578125 6107.84765625 205.1948699951172 4622.39990234375 228.7921600341797 6644.95947265625 228.80084228515625 7580.828125 228.83189392089844 11901.7744140625 228.8751983642578 8306.8271484375 228.8844451904297 13066.2763671875 228.89669799804688 9240.12890625 228.90536499023438 15235.17578125 228.9272003173828 12625.0830078125 228.9372100830078 16356.3896484375 228.94752502441406 19636.0078125 228.95855712890625 15996.0703125 228.96868896484375 19602.6328125 228.97935485839844 18923.423828125 228.9899139404297 21825.658203125 228.99981689453125 29196.88671875 229.0108642578125 26346.353515625 229.021240234375 30668.66796875 229.03143310546875 35717.16796875 229.0424346923828 35121.359375 229.05215454101562 45017.27734375 229.0630340576172 29586.1796875 229.0986328125 6323834.5 229.13592529296875 43169.125 229.14801025390625 31327.900390625 229.15682983398438 42864.51171875 229.16773986816406 35049.18359375 229.17825317382812 29966.1953125 229.18917846679688 24666.0390625 229.1987762451172 28703.80078125 229.21054077148438 19014.7890625 229.21974182128906 23660.91015625 229.23094177246094 17791.716796875 229.24127197265625 17612.291015625 229.25149536132812 17462.591796875 229.26251220703125 13793.673828125 229.27230834960938 15966.759765625 229.28392028808594 10740.5234375 229.2935028076172 13034.3896484375 229.36831665039062 7051.4033203125 229.37716674804688 9952.5947265625 229.4003448486328 6123.9443359375 229.40850830078125 10903.666015625 240.28314208984375 6321.98291015625 242.0332489013672 4655.08935546875 258.4453430175781 5041.96923828125 259.6866760253906 8331.287109375 271.259521484375 18466.453125 279.99993896484375 5736.990234375 280.13604736328125 4721.3583984375 280.2133483886719 5720.49267578125 283.86376953125 15413.595703125 330.3281555175781 5971.7763671875 332.40045166015625 6340.29541015625 332.5875244140625 7384.076171875 339.1838684082031 8548.716796875 340.59259033203125 33908.63671875 354.29864501953125 18339.443359375 410.9002685546875 6983.505859375 432.896240234375 4723.400390625 434.2467346191406 5901.24609375 461.66534423828125 9538.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677281 PEPMASS=229.098648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677281 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677281 SCANS=624 56.35198211669922 12328.6494140625 56.35466384887695 13416.369140625 56.36116409301758 10508.021484375 56.364166259765625 24844.537109375 56.36665344238281 28071.23828125 56.369972229003906 13359.919921875 56.37153244018555 13009.7197265625 56.37405776977539 16232.0732421875 56.375736236572266 23925.671875 56.37841796875 28621.34375 56.38217544555664 19758.66015625 56.38373947143555 19608.23828125 56.386661529541016 25788.2265625 56.391441345214844 13517.8369140625 56.39802169799805 7715.81689453125 56.400272369384766 15329.666015625 56.40361404418945 21210.75 56.406620025634766 14490.6630859375 56.41218185424805 12303.361328125 56.416015625 11227.3212890625 56.420230865478516 13356.95703125 56.42489242553711 16804.154296875 56.43006896972656 12204.5 56.43281173706055 10597.19921875 56.43749237060547 14699.0537109375 56.44242477416992 12816.521484375 56.445396423339844 10083.861328125 56.44997787475586 15008.154296875 56.4547004699707 13638.767578125 56.46257400512695 7510.33740234375 56.467079162597656 7681.69970703125 56.47024154663086 5103.35693359375 56.47505187988281 5556.42431640625 56.479496002197266 7688.16259765625 56.48612594604492 4211.873046875 56.487037658691406 4180.5380859375 60.18155288696289 5207.869140625 60.61629867553711 5038.193359375 63.70211410522461 5353.5869140625 68.01358032226562 5945.71533203125 72.00971984863281 12256.060546875 72.39476013183594 15297.857421875 72.39851379394531 8613.90625 72.40498352050781 9450.3974609375 72.41167449951172 24210.30078125 72.41989135742188 17101.33984375 72.42405700683594 8874.8203125 72.43009948730469 6476.24267578125 72.44073486328125 9367.962890625 72.44293212890625 13090.0771484375 72.44757080078125 14261.1474609375 72.45436096191406 11024.1298828125 72.4609375 10896.2265625 72.46409606933594 7104.12548828125 72.46868133544922 10414.7763671875 72.4725112915039 8347.74609375 72.48029327392578 16404.630859375 72.49832153320312 11427.35546875 72.50485229492188 7739.7060546875 72.51546478271484 8563.513671875 75.408203125 7849.4775390625 80.40034484863281 5616.76806640625 85.14944458007812 5488.017578125 85.163330078125 18171.08203125 92.03646850585938 9012.6650390625 92.03897857666016 11737.5595703125 92.04180145263672 17324.63671875 92.05104064941406 1943032.875 93.59757995605469 5538.8173828125 96.37622833251953 7458.46240234375 96.38006591796875 8364.5869140625 96.39966583251953 11162.5185546875 96.40571594238281 15492.8056640625 96.41339111328125 12399.4677734375 96.44330596923828 10661.978515625 96.45413208007812 9516.6376953125 96.47792053222656 5146.04150390625 96.4797592163086 5113.595703125 96.50518798828125 7326.26611328125 96.52740478515625 7311.8701171875 96.53426361083984 8096.9755859375 96.56080627441406 6871.00390625 100.04083251953125 1159827.875 115.94437408447266 6376.765625 115.947509765625 8865.3037109375 115.96257019042969 11580.865234375 115.97029876708984 11508.30859375 115.97413635253906 10715.4306640625 115.97830963134766 7983.8544921875 115.98165893554688 11939.7314453125 115.9857406616211 9343.060546875 115.98938751220703 10989.923828125 115.99380493164062 10802.494140625 115.99667358398438 16767.138671875 116.00076293945312 14120.7568359375 116.00460052490234 15339.6806640625 116.0086898803711 16098.3056640625 116.01197052001953 24168.16796875 116.01582336425781 20468.955078125 116.01947784423828 22770.63671875 116.02399444580078 21864.859375 116.0270004272461 32180.841796875 116.0308609008789 34332.3515625 116.03810119628906 37581.5234375 116.05107116699219 5632450.5 116.06834411621094 40033.25 116.0723876953125 32585.173828125 116.07627868652344 25440.2421875 116.08008575439453 22656.240234375 116.08375549316406 23701.912109375 116.08737182617188 23850.994140625 116.09477233886719 21902.71484375 116.09908294677734 14237.28515625 116.10259246826172 14970.1962890625 116.10680389404297 11106.4013671875 116.110107421875 13295.310546875 116.11405181884766 11045.3251953125 116.1179428100586 9821.955078125 116.12158966064453 10838.5 116.12525177001953 12462.7119140625 116.1327133178711 11269.8369140625 116.14020538330078 10449.8076171875 116.15149688720703 8747.76171875 116.15973663330078 6550.35498046875 116.16301727294922 7033.79443359375 128.0755157470703 5736.18408203125 129.12966918945312 5660.31298828125 130.06674194335938 13765.4912109375 131.27145385742188 11125.2255859375 134.64151000976562 13151.9912109375 134.6871795654297 10028.9716796875 134.70094299316406 7727.83056640625 134.72840881347656 9121.75 134.73928833007812 8294.3212890625 134.74977111816406 5357.537109375 134.78555297851562 6392.57177734375 134.79629516601562 5394.03369140625 139.87445068359375 5681.1201171875 142.06668090820312 1751430.0 143.06199645996094 34682.25390625 144.0824432373047 51872.40625 153.7848663330078 6402.53759765625 156.06993103027344 14764.990234375 156.08287048339844 14063.2646484375 157.0775604248047 124520.890625 157.466064453125 6396.68701171875 158.09811401367188 23689.525390625 166.1978759765625 6392.92236328125 168.08238220214844 59208.125 169.0779266357422 40813.4375 181.07716369628906 12565.6689453125 183.04446411132812 18558.517578125 183.05136108398438 13924.248046875 183.067138671875 23027.744140625 183.09320068359375 2989216.0 183.14161682128906 19716.208984375 183.14846801757812 12625.08984375 183.164306640625 15962.9853515625 183.17083740234375 8640.0869140625 185.02923583984375 20362.4296875 185.0365447998047 22203.220703125 185.04403686523438 17706.677734375 185.0672149658203 28047.3671875 185.07447814941406 30947.923828125 185.08245849609375 33453.3125 185.10870361328125 4791172.5 185.13563537597656 24597.75 185.1428985595703 33745.49609375 185.15069580078125 33798.48828125 192.36093139648438 7113.40380859375 192.72119140625 5327.90185546875 198.309326171875 8326.5537109375 199.0686492919922 13082.830078125 199.736572265625 5010.41796875 201.11172485351562 15148.8134765625 201.14395141601562 8107.275390625 201.19354248046875 15162.0625 201.25982666015625 10584.7509765625 201.288818359375 7512.181640625 201.3055419921875 9288.8525390625 201.340087890625 7415.888671875 201.3718719482422 11651.25 212.07199096679688 42445.71484375 229.09872436523438 920178.1875 230.10220336914062 145268.40625 233.47982788085938 4652.5595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677282 PEPMASS=459.204315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1234_Tetrahydroharmane_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1234_Tetrahydroharmane_3_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=73530.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677282 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677282 SCANS=652 116.05058288574219 12786.673828125 131.27090454101562 7062.51904296875 134.59552001953125 8750.591796875 134.60610961914062 10644.0078125 134.6255340576172 7122.56982421875 134.63983154296875 11987.34765625 134.67327880859375 11710.4873046875 134.68479919433594 6565.849609375 134.69375610351562 9865.537109375 134.75112915039062 4950.77001953125 142.06661987304688 55116.5078125 146.87440490722656 4788.47216796875 156.08236694335938 8982.3798828125 157.4658203125 6752.5517578125 158.09814453125 11174.125 160.02378845214844 5578.55908203125 166.19105529785156 6945.5966796875 168.08059692382812 6714.07177734375 169.7490692138672 5182.70068359375 181.0767364501953 6935.4990234375 183.0929718017578 264423.15625 185.10867309570312 348501.46875 186.5018768310547 5035.30419921875 192.36106872558594 7497.546875 198.3080596923828 7819.12744140625 199.07081604003906 13602.98828125 201.05528259277344 11209.5302734375 201.0750732421875 5988.25 201.12081909179688 7315.1396484375 201.12966918945312 6775.77685546875 201.16062927246094 10682.62890625 201.17825317382812 13999.4609375 201.22462463378906 10242.3818359375 201.31100463867188 10582.765625 201.38998413085938 6866.98779296875 201.40042114257812 6025.4345703125 205.17408752441406 8959.6240234375 228.81387329101562 6936.11181640625 228.82147216796875 12470.326171875 228.87625122070312 9572.75 228.8843994140625 16858.630859375 228.90841674804688 10932.4970703125 228.91561889648438 21999.091796875 228.92715454101562 16283.7861328125 228.93768310546875 17887.568359375 228.94749450683594 20598.109375 228.95835876464844 20986.71875 228.9687042236328 23660.830078125 228.9790802001953 26170.728515625 228.99012756347656 24514.41796875 229.0 32057.955078125 229.01071166992188 32723.8203125 229.0214080810547 37529.33203125 229.0314178466797 43689.68359375 229.0419464111328 46791.44140625 229.0527801513672 44352.40234375 229.0624237060547 43670.7421875 229.09864807128906 7524369.0 229.13624572753906 42624.015625 229.14694213867188 47135.31640625 229.1572723388672 49158.859375 229.1675262451172 42488.1484375 229.1788787841797 30804.54296875 229.188232421875 38591.0625 229.1995086669922 27877.02734375 229.2096405029297 27637.1171875 229.22021484375 24358.2109375 229.23089599609375 21446.904296875 229.24098205566406 22823.45703125 229.2519073486328 18891.005859375 229.26205444335938 19457.6328125 229.27256774902344 17914.2109375 229.28375244140625 13878.7998046875 229.2933349609375 17405.08984375 229.31610107421875 10639.01171875 229.3248291015625 14829.7236328125 229.33526611328125 16563.0234375 229.34750366210938 8484.7265625 229.35629272460938 12463.58203125 229.3882598876953 9370.7685546875 229.39820861816406 12719.59375 229.4311065673828 7224.96826171875 229.44012451171875 12354.7412109375 229.48204040527344 9961.421875 259.67327880859375 10408.3525390625 267.7506408691406 4956.60888671875 271.2598571777344 18619.740234375 273.6124267578125 6317.806640625 279.4635314941406 5472.94140625 279.6434631347656 5491.26806640625 280.4715270996094 6853.451171875 283.86285400390625 11757.45703125 332.67156982421875 6227.7626953125 339.1660461425781 12592.537109375 340.2842102050781 5055.8046875 340.31243896484375 4907.1201171875 340.55548095703125 19859.4921875 340.5982666015625 20478.525390625 347.20068359375 4609.8916015625 354.29974365234375 14431.21484375 415.216796875 6705.99365234375 427.9432373046875 5492.53759765625 444.5641174316406 4713.8154296875 461.6412048339844 6986.912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677283 PEPMASS=194.061005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677283 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677283 SCANS=1049 55.6544189453125 14656.9033203125 55.65770721435547 22165.03125 55.66001510620117 26701.77734375 55.66621398925781 16381.59765625 55.67179489135742 51788.8046875 55.67908477783203 17257.2265625 55.682823181152344 56681.8203125 55.68445587158203 36655.6796875 55.690792083740234 28281.5546875 55.69622039794922 39314.47265625 55.70179748535156 34751.015625 55.70502471923828 36868.23828125 55.707725524902344 33148.8984375 55.71194076538086 40943.765625 55.718265533447266 25240.38671875 55.7213134765625 24276.458984375 55.72454071044922 26121.943359375 55.730247497558594 28961.1015625 55.732852935791016 20636.439453125 55.73870849609375 11160.8466796875 55.741939544677734 27317.97265625 55.74420166015625 18352.333984375 55.74906921386719 23780.451171875 55.753700256347656 14295.8720703125 55.75621795654297 12674.78515625 55.75943374633789 20506.6171875 55.762657165527344 20093.681640625 55.765785217285156 10042.2705078125 55.77260971069336 18584.51953125 55.77839660644531 10095.380859375 55.7797737121582 9639.3427734375 55.78342056274414 10306.271484375 55.78543472290039 11304.0146484375 55.79761505126953 11146.7119140625 57.183265686035156 8398.298828125 62.356544494628906 7654.29248046875 63.503013610839844 7671.49609375 66.07280731201172 12540.1416015625 71.32167053222656 9612.0546875 71.50175476074219 30208.115234375 71.50471496582031 26593.494140625 71.52032470703125 41518.33984375 71.5268325805664 21512.337890625 71.53047943115234 18670.365234375 71.5390625 15427.3369140625 71.54509735107422 17732.291015625 71.54644012451172 17445.00390625 71.55675506591797 34841.98828125 71.56755065917969 10279.580078125 71.57260131835938 20431.54296875 71.58521270751953 7601.62353515625 71.58917999267578 23917.21875 71.59390258789062 13130.5283203125 71.60222625732422 9385.341796875 71.60728454589844 25111.17578125 71.6247329711914 11767.0234375 71.62877655029297 8279.5498046875 71.6474838256836 10495.3837890625 71.65977478027344 10520.46875 71.67670440673828 8956.2421875 85.26940155029297 10021.6083984375 85.27373504638672 14650.7216796875 85.27691650390625 11781.134765625 87.46432495117188 9658.3125 88.36258697509766 11170.7548828125 95.18942260742188 16466.486328125 95.21620178222656 24403.78515625 95.2282943725586 10105.451171875 95.24246978759766 10428.4736328125 95.25122833251953 14369.3173828125 95.26167297363281 15356.2197265625 95.26847076416016 26462.638671875 95.28142547607422 15472.7626953125 95.29121398925781 8849.9609375 95.2976303100586 15050.087890625 95.319091796875 17190.4375 95.3456039428711 14401.486328125 95.35221099853516 11228.3671875 95.37101745605469 10345.380859375 96.35853576660156 8298.779296875 130.9462890625 8037.208984375 131.21458435058594 9679.7216796875 132.98106384277344 23103.220703125 133.0251922607422 16889.26171875 133.05133056640625 7969.48095703125 133.0634765625 18253.623046875 133.13482666015625 10051.986328125 133.14093017578125 10021.86328125 133.1748809814453 11511.60546875 145.8820037841797 9102.474609375 165.05784606933594 52377.37890625 166.06610107421875 193564.671875 166.4879913330078 10739.693359375 167.9387664794922 10044.638671875 176.0502166748047 9759.1357421875 188.9749755859375 10224.6015625 192.2770538330078 10732.53125 192.2919464111328 9217.953125 194.06153869628906 12664.2744140625 195.06405639648438 269929.0625 198.63255310058594 30563.173828125 198.71923828125 34702.90234375 198.76707458496094 18907.37890625 198.79490661621094 16785.689453125 198.82781982421875 17093.51953125 198.9030303955078 9899.3623046875 199.60618591308594 21529.076171875 199.62353515625 8144.615234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677284 PEPMASS=389.129944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677284 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677284 SCANS=1053 95.17183685302734 7134.23486328125 95.17935943603516 8776.4453125 95.18875885009766 12948.16796875 95.19352722167969 15164.5185546875 95.20053100585938 10066.8828125 95.20341491699219 9204.1591796875 95.21068572998047 8470.482421875 95.23114776611328 10274.158203125 95.24344635009766 6965.2109375 95.26622772216797 13502.029296875 95.29328918457031 11196.6845703125 95.32022857666016 10612.6875 95.37398529052734 6423.35595703125 95.42768859863281 4930.80517578125 102.84819030761719 5190.03515625 108.3222427368164 4122.15283203125 110.73731231689453 5206.93603515625 114.8814926147461 4690.404296875 119.73199462890625 4764.15966796875 131.21200561523438 6734.08935546875 132.94784545898438 9747.001953125 132.96620178222656 13074.044921875 133.0087890625 9239.4609375 133.03038024902344 6496.28515625 133.05636596679688 7992.375 133.06797790527344 10188.5927734375 133.10121154785156 6422.4443359375 133.11244201660156 7014.08642578125 142.70382690429688 4711.01123046875 146.3070068359375 4714.55224609375 164.0440673828125 4828.17138671875 166.48367309570312 10712.666015625 192.2754364013672 10452.1318359375 194.0604705810547 9165.8359375 198.55149841308594 9031.201171875 198.5832977294922 10810.20703125 198.6148681640625 11703.28125 198.66119384765625 14340.4140625 198.69134521484375 6636.41650390625 198.7290802001953 11316.3623046875 198.7548370361328 8507.939453125 198.77938842773438 7846.4892578125 198.81350708007812 16311.3125 198.86219787597656 7428.95751953125 198.89585876464844 7068.5703125 199.60678100585938 11939.6044921875 204.19981384277344 5476.56396484375 238.6867218017578 5154.21337890625 250.7577362060547 6550.10498046875 260.13214111328125 9117.5654296875 271.13531494140625 14000.2685546875 273.61383056640625 7473.61376953125 278.1905212402344 5329.087890625 281.0463562011719 4924.40478515625 283.86126708984375 15117.2548828125 328.2328796386719 5341.96533203125 328.40155029296875 9726.0771484375 328.53765869140625 6376.48486328125 328.5893249511719 5421.44677734375 333.3106689453125 5185.71044921875 339.7652587890625 10566.47265625 341.1206359863281 37408.23828125 341.2341003417969 5222.69580078125 341.8968811035156 4898.0869140625 354.13934326171875 16166.267578125 367.35858154296875 4695.2138671875 369.51025390625 5390.28662109375 390.62109375 5155.5810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677285 PEPMASS=194.060837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677285 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677285 SCANS=1057 55.40291976928711 69887.2890625 55.70204544067383 124861.8671875 55.70484924316406 131421.3125 55.71067810058594 220150.375 55.71381378173828 354121.6875 55.71615982055664 283477.4375 55.71919250488281 102825.4765625 55.72225570678711 211288.875 55.72547912597656 484008.59375 55.73136520385742 168843.296875 55.73483657836914 343606.90625 55.73780059814453 454129.28125 55.74504470825195 196438.640625 55.74778747558594 137239.484375 55.751258850097656 166613.234375 55.754154205322266 104072.5625 55.75904083251953 264236.5625 55.76348114013672 237993.46875 55.768070220947266 157156.015625 55.77115249633789 150250.578125 55.773502349853516 177817.625 55.77593231201172 160741.765625 55.77824401855469 101990.140625 55.78076171875 207692.21875 55.78483200073242 200902.46875 55.78793716430664 63027.1015625 55.79055404663086 112198.4375 55.792911529541016 178031.21875 55.796836853027344 155393.21875 55.802276611328125 97974.6796875 55.804931640625 97040.5 55.80915069580078 138517.625 55.816707611083984 113749.5 55.821258544921875 112614.078125 60.415836334228516 66831.96875 65.06278228759766 54367.828125 67.62745666503906 62632.8828125 67.78765869140625 71359.15625 70.1317367553711 61469.8125 71.23406219482422 69719.015625 71.5425796508789 95676.1015625 71.5557861328125 158595.5 71.55965423583984 193232.078125 71.56861877441406 145202.171875 71.57300567626953 284486.5625 71.57661437988281 207955.328125 71.58332061767578 84186.9296875 71.58623504638672 237885.140625 71.59043884277344 246670.484375 71.59657287597656 128445.9453125 71.60106658935547 128664.03125 71.60443878173828 137441.890625 71.61052703857422 206089.375 71.62155151367188 147747.890625 71.62539672851562 127392.125 71.63211059570312 116495.90625 71.63932037353516 118605.40625 71.64202117919922 85059.078125 71.64973449707031 126348.3515625 71.65359497070312 121436.6953125 71.65984344482422 111417.9296875 71.66722106933594 99783.9296875 71.68423461914062 70161.359375 71.7113037109375 71387.5234375 82.0125732421875 64813.93359375 85.26476287841797 94857.546875 85.26902770996094 203651.765625 85.28294372558594 74475.7734375 87.9898910522461 67296.25 94.12129974365234 74903.4921875 95.25628662109375 93276.703125 95.26338958740234 127832.9453125 95.28395080566406 169780.640625 95.28961181640625 226029.515625 95.30391693115234 172384.203125 95.31108093261719 110199.5390625 95.32069396972656 131862.46875 95.33113098144531 104522.140625 95.34317016601562 109451.3359375 95.373046875 122334.8515625 95.40018463134766 136240.109375 95.42860412597656 98427.609375 96.89727783203125 73177.171875 132.27256774902344 68526.4765625 133.0803680419922 134035.828125 133.09207153320312 113900.6171875 133.10488891601562 118195.171875 133.12322998046875 120043.3359375 133.1720428466797 126613.5859375 133.218505859375 98715.0078125 138.47149658203125 74255.953125 160.91558837890625 71883.078125 166.06719970703125 137075.765625 166.46646118164062 76512.7734375 181.0742950439453 58979.63671875 192.28359985351562 139798.75 198.77618408203125 150332.15625 198.8011932373047 261731.984375 198.83030700683594 81534.5234375 198.85585021972656 135576.71875 198.8833770751953 165022.171875 198.94253540039062 172167.015625 198.99560546875 79887.0859375 199.03176879882812 119981.296875 199.1114501953125 77566.75 199.5914306640625 194539.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677286 PEPMASS=389.129761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677286 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677286 SCANS=1060 95.26738739013672 8899.7978515625 95.2735824584961 7318.18017578125 95.27855682373047 5074.33544921875 95.29505920410156 15574.5693359375 95.30059051513672 14292.8134765625 95.31133270263672 4078.262451171875 95.31488800048828 12129.8125 95.32229614257812 7919.75048828125 95.33370971679688 5941.951171875 95.34685516357422 11355.888671875 95.35704040527344 10109.388671875 95.3680191040039 10077.501953125 95.37590789794922 5640.49951171875 95.38388061523438 7067.5400390625 95.39469909667969 13481.1708984375 95.42195892333984 9355.4384765625 95.4487533569336 7105.0048828125 97.78684997558594 4358.25048828125 114.83207702636719 6205.02587890625 115.99141693115234 5240.068359375 122.56755828857422 5434.7783203125 126.70845031738281 4867.57958984375 133.0863800048828 6655.78125 133.09568786621094 12998.4033203125 133.11984252929688 10416.8134765625 133.13198852539062 8637.08203125 133.14183044433594 8909.6826171875 133.15542602539062 6862.2138671875 133.17288208007812 7260.8095703125 133.1876220703125 5934.6806640625 133.19601440429688 5750.87744140625 133.2067413330078 11910.7275390625 133.24093627929688 6950.84912109375 133.25131225585938 8473.98828125 141.92332458496094 5829.01611328125 145.0498809814453 5374.16748046875 165.05157470703125 8092.54931640625 175.30711364746094 4713.0439453125 175.85931396484375 4885.94921875 192.28005981445312 8753.556640625 198.80397033691406 18243.53125 198.8217010498047 9911.1064453125 198.846923828125 7088.5859375 198.88177490234375 11830.13671875 198.9102325439453 7660.82177734375 198.9288787841797 5671.30908203125 198.9489288330078 6516.0146484375 198.9847869873047 12394.6767578125 199.03585815429688 6075.36669921875 199.0659637451172 10647.4697265625 199.0858612060547 8400.9794921875 199.14569091796875 5153.78857421875 199.59030151367188 13819.9384765625 223.42724609375 4997.54931640625 229.58279418945312 4974.8291015625 260.0910339355469 8310.494140625 271.145751953125 14071.712890625 277.5346374511719 6014.05859375 280.415283203125 6939.140625 283.8651123046875 15904.28125 292.1082763671875 5753.58203125 328.63031005859375 6325.138671875 328.7449951171875 8265.8994140625 339.7132873535156 12381.203125 340.9617614746094 7168.12646484375 341.08013916015625 33796.23046875 354.1474609375 12575.17578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677287 PEPMASS=194.060486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677287 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677287 SCANS=551 55.752201080322266 4552.21533203125 55.75419235229492 7281.81494140625 55.75856018066406 11096.26953125 55.76189422607422 16702.798828125 55.765350341796875 20802.9375 55.770572662353516 19036.494140625 55.774024963378906 25903.78125 55.77749252319336 26304.025390625 55.78126525878906 15930.9697265625 55.78706741333008 26693.828125 55.789955139160156 26061.076171875 55.792808532714844 12288.076171875 55.79548263549805 14300.9853515625 55.8002815246582 16676.9609375 55.803428649902344 19476.03515625 55.80570602416992 17888.572265625 55.80992126464844 13141.744140625 55.813934326171875 12680.2568359375 55.816864013671875 9997.7373046875 55.82197189331055 13981.6845703125 55.827369689941406 18277.185546875 55.83078384399414 12310.6845703125 55.83475112915039 4375.3896484375 55.83969497680664 20474.296875 55.843017578125 14733.8974609375 55.84819412231445 7435.18603515625 55.851890563964844 12852.1337890625 55.855106353759766 13219.736328125 55.86399459838867 8939.4619140625 55.86699676513672 12593.9404296875 55.876197814941406 5798.1591796875 59.37357711791992 4243.115234375 62.09202194213867 5678.08740234375 67.27103424072266 5531.55126953125 67.78062438964844 5196.04638671875 70.20464324951172 4543.67578125 71.24579620361328 4961.78271484375 71.6219482421875 6795.08056640625 71.62728881835938 8052.609375 71.6340560913086 20804.98046875 71.63851928710938 17134.541015625 71.64447021484375 13978.5615234375 71.65306854248047 17773.228515625 71.65837097167969 13300.671875 71.67304229736328 19217.123046875 71.67921447753906 10937.3671875 71.6849136352539 6273.244140625 71.69508361816406 13921.74609375 71.7032241821289 6238.82421875 71.71247863769531 18622.646484375 71.7179946899414 6013.4130859375 71.7302017211914 13087.3720703125 71.74793243408203 8919.09765625 73.6820297241211 5071.66357421875 78.20989990234375 5029.03173828125 79.74391174316406 4841.18408203125 80.81471252441406 5222.25 85.25922393798828 13053.2451171875 88.61442565917969 5015.14794921875 95.36251831054688 9248.1611328125 95.36965942382812 11958.23828125 95.37732696533203 11046.3505859375 95.38328552246094 10046.521484375 95.39230346679688 10442.6142578125 95.40201568603516 7694.35400390625 95.41194152832031 7716.16748046875 95.42227172851562 7853.41064453125 95.43171691894531 11822.8310546875 95.44889831542969 6677.04296875 95.4571304321289 7242.73486328125 95.47677612304688 9709.94921875 95.48404693603516 13886.8427734375 95.50479125976562 7905.8759765625 95.51020050048828 7528.041015625 95.56588745117188 5007.6591796875 108.57359313964844 5567.99072265625 133.1981964111328 6994.7880859375 133.21392822265625 12207.078125 133.2332000732422 11968.2978515625 133.25779724121094 8011.98583984375 133.2745361328125 8454.81640625 133.29220581054688 5959.11376953125 133.33328247070312 5783.71923828125 141.22666931152344 5117.35546875 143.0987091064453 5089.953125 143.3746337890625 4735.88134765625 166.46531677246094 7034.22802734375 173.381591796875 4559.1357421875 184.7967987060547 4852.06640625 198.78857421875 6575.3701171875 198.97476196289062 13302.056640625 199.01351928710938 9646.1044921875 199.05694580078125 13829.8837890625 199.12213134765625 5999.38427734375 199.1322784423828 6422.4326171875 199.15220642089844 9460.337890625 199.17567443847656 10697.4697265625 199.2105712890625 11198.6162109375 199.23431396484375 6628.65673828125 199.5776824951172 11797.7666015625 205.5099334716797 6700.82470703125 213.52532958984375 5529.80908203125 244.53439331054688 5134.6943359375 260.0972595214844 11857.201171875 271.15362548828125 8259.302734375 278.72564697265625 4694.5986328125 280.134765625 6349.42333984375 280.8312072753906 4906.2216796875 283.8642883300781 20994.861328125 301.7574768066406 4825.3310546875 328.86065673828125 6828.97998046875 328.89080810546875 8287.84375 328.98236083984375 6699.43896484375 329.0399169921875 8332.8359375 329.06085205078125 7517.904296875 329.1852111816406 6004.470703125 329.2441101074219 4502.46875 339.717529296875 11190.685546875 341.0193176269531 15297.7626953125 341.0563659667969 25781.109375 353.7189025878906 8095.61962890625 354.0705261230469 5318.7197265625 354.1507263183594 7630.28271484375 377.8160400390625 4672.666015625 462.39410400390625 7817.33837890625 481.3702392578125 6573.0634765625 481.48931884765625 9061.8701171875 482.0800476074219 8126.93603515625 565.0521240234375 6605.7685546875 573.710205078125 10272.60546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677288 PEPMASS=389.128998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677288 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677288 SCANS=1073 95.22318267822266 6400.5322265625 95.3035888671875 5799.9443359375 95.31322479248047 6615.30810546875 95.32502746582031 8288.27734375 95.33074951171875 13733.5322265625 95.34210968017578 10369.572265625 95.34527587890625 10680.7578125 95.3567886352539 14446.0537109375 95.36556243896484 9278.61328125 95.37555694580078 9185.9443359375 95.38877868652344 9433.455078125 95.41952514648438 10794.2548828125 95.44782257080078 7974.58056640625 95.4743423461914 6681.966796875 98.47725677490234 4297.47509765625 100.48673248291016 4219.80712890625 102.00129699707031 5254.00927734375 102.68960571289062 5654.583984375 103.71894836425781 4725.0556640625 104.75469207763672 5435.36181640625 106.85812377929688 4844.20166015625 107.82715606689453 4252.36865234375 108.38922119140625 4815.20849609375 133.133544921875 8380.3642578125 133.160400390625 5481.81689453125 133.179931640625 13991.828125 133.21116638183594 11450.669921875 133.23524475097656 7010.41650390625 133.2457733154297 9416.5400390625 133.28125 8788.171875 137.55880737304688 6070.9033203125 166.44737243652344 8127.865234375 183.77894592285156 5500.07275390625 192.29171752929688 9063.8046875 194.0491943359375 6218.85791015625 198.78392028808594 8860.296875 198.86846923828125 6252.140625 198.8885955810547 8639.8857421875 198.9140167236328 5028.0166015625 198.93429565429688 11700.263671875 198.94589233398438 10379.5380859375 198.98977661132812 12296.5078125 199.05213928222656 12641.7890625 199.1015625 6368.76806640625 199.13270568847656 11933.873046875 199.2167205810547 6259.84521484375 199.5741424560547 9644.8798828125 205.4875946044922 8368.7119140625 227.42967224121094 6135.8818359375 237.6223907470703 6577.3203125 240.20079040527344 5866.4775390625 260.0713806152344 11673.35546875 271.1632995605469 18091.45703125 273.6120910644531 8201.576171875 278.3692626953125 7507.3125 283.86334228515625 16863.34765625 293.3195495605469 5038.94775390625 301.173583984375 5822.20849609375 305.0967712402344 5494.220703125 328.9387512207031 7468.27099609375 329.05828857421875 4794.18603515625 329.2438659667969 5639.3193359375 339.68438720703125 14136.009765625 341.0708312988281 5415.8740234375 341.13385009765625 28546.146484375 341.188720703125 9876.595703125 344.5894470214844 5052.08935546875 354.171142578125 15979.7529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677289 PEPMASS=194.061386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677289 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677289 SCANS=1151 55.98259735107422 87499.3984375 55.988525390625 103675.7109375 55.99119567871094 284144.90625 55.994747161865234 269430.25 56.000640869140625 165010.0625 56.00324249267578 420093.5 56.00711441040039 395890.34375 56.01283645629883 190513.265625 56.01666259765625 232343.765625 56.02241897583008 362475.21875 56.02567672729492 292554.375 56.0313606262207 279471.40625 56.035423278808594 186244.34375 56.038822174072266 194212.015625 56.0407829284668 232389.4375 56.04684829711914 214960.953125 56.05077362060547 116350.0 56.0565299987793 181944.578125 56.06037139892578 127748.71875 56.06377029418945 139120.46875 56.068111419677734 213837.90625 56.0731086730957 114806.2890625 56.076080322265625 171367.234375 56.08026123046875 192431.5625 56.08491134643555 116737.2109375 56.08845901489258 129736.2578125 56.092559814453125 121275.984375 56.09747314453125 81406.828125 56.1006965637207 87377.3671875 56.11278533935547 115961.9921875 56.11735916137695 60164.62890625 56.40742111206055 68137.7265625 64.22777557373047 73041.015625 67.57987213134766 77603.9296875 71.89385986328125 60045.93359375 71.91411590576172 147900.59375 71.91838836669922 133697.546875 71.92853546142578 187028.234375 71.93167877197266 249770.484375 71.9365463256836 259548.078125 71.94144439697266 88411.8515625 71.94633483886719 137401.375 71.94896697998047 178444.90625 71.9545669555664 211555.390625 71.9559097290039 203289.5625 71.96194458007812 93121.703125 71.96676635742188 177866.953125 71.97282409667969 152462.015625 71.98487854003906 110180.8046875 71.98968505859375 126428.2421875 71.9936752319336 164800.453125 72.00051879882812 120951.4921875 72.00548553466797 132728.234375 72.01193237304688 128531.0625 72.01839447021484 104712.171875 72.02340698242188 82061.234375 72.02957153320312 100351.7734375 72.04034423828125 79220.828125 72.05781555175781 75443.421875 81.33924865722656 77894.6875 85.16813659667969 82617.203125 85.17361450195312 203295.859375 85.33726501464844 68948.8359375 86.77587127685547 67842.8671875 86.79718780517578 82445.09375 95.75923156738281 140400.375 95.7667236328125 174689.71875 95.7734375 129186.625 95.7863998413086 176401.03125 95.79486083984375 101711.7578125 95.8106689453125 108117.4765625 95.81409454345703 115886.375 95.82182312011719 105669.1484375 95.83871459960938 93418.8203125 95.8481674194336 70730.28125 95.85516357421875 126521.765625 95.86082458496094 79243.7890625 95.8661880493164 101942.7734375 95.87290954589844 99399.21875 95.8819351196289 83909.09375 95.89313507080078 94916.453125 95.90998077392578 102410.6484375 102.7259292602539 93545.2265625 105.46228790283203 66660.6796875 110.53520202636719 67467.171875 116.90641784667969 78340.7421875 116.94945526123047 67710.7890625 119.04852294921875 73124.6484375 131.27139282226562 118385.6015625 133.73069763183594 64682.24609375 133.74476623535156 71950.734375 133.75491333007812 152334.0625 133.76791381835938 68918.015625 133.7806854248047 110381.703125 133.7895965576172 83234.3359375 133.80055236816406 92832.921875 133.8149871826172 64438.953125 133.82443237304688 96875.0 133.85458374023438 72875.5234375 133.88966369628906 61918.65234375 137.48007202148438 73844.9296875 142.33021545410156 66549.9765625 157.46450805664062 96256.0234375 162.1857147216797 84403.9765625 163.8374786376953 72678.5703125 166.0663299560547 316488.90625 166.35116577148438 91660.7734375 173.6055908203125 86197.609375 190.91416931152344 67585.1796875 191.0770721435547 93641.125 191.10202026367188 161376.125 191.12533569335938 132116.9375 191.13851928710938 109158.5703125 192.36138916015625 136708.078125 194.06141662597656 1417043.25 195.06631469726562 110265.2265625 198.4883575439453 112355.453125 199.2622528076172 155366.109375 199.77993774414062 152448.453125 199.80018615722656 101340.875 199.83334350585938 160092.046875 199.86276245117188 155076.40625 199.8927001953125 171386.53125 199.96163940429688 181667.140625 200.00025939941406 116157.671875 200.0401153564453 103244.984375 200.0821990966797 77290.625 200.12342834472656 106000.234375 200.2059326171875 67870.9140625 202.69338989257812 73702.5 203.980712890625 69975.625 END IONS BEGIN IONS TITLE=CCMSLIB00006677290 PEPMASS=389.131165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677290 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677290 SCANS=1156 95.73612213134766 6305.85205078125 95.752197265625 11405.0634765625 95.75826263427734 11350.373046875 95.76500701904297 16509.880859375 95.77365112304688 4752.95751953125 95.7791976928711 13198.751953125 95.79100036621094 7327.88330078125 95.8193588256836 12602.1640625 95.8331527709961 9398.5400390625 95.8418197631836 4872.54638671875 95.845947265625 6357.9052734375 95.8638916015625 9281.330078125 95.87002563476562 8067.451171875 95.8969497680664 6060.68310546875 95.92386627197266 6218.68798828125 106.17987060546875 4953.5546875 107.6124267578125 5571.2255859375 111.32283782958984 5041.720703125 131.27134704589844 9508.4169921875 133.7413787841797 5816.18017578125 133.75653076171875 6790.4736328125 133.76809692382812 5607.0712890625 133.77407836914062 5538.1376953125 133.7855224609375 5196.8837890625 133.78846740722656 5096.3291015625 133.8015594482422 7370.35546875 133.81251525878906 7913.31689453125 133.83139038085938 7521.26416015625 133.84764099121094 4263.0009765625 133.86138916015625 8224.982421875 133.9071807861328 8160.265625 133.91690063476562 6070.10693359375 133.96170043945312 5411.24462890625 136.86764526367188 4998.66357421875 157.4661407470703 8096.5751953125 163.49632263183594 4637.671875 166.34849548339844 7301.51806640625 189.12002563476562 4668.37060546875 191.09243774414062 9504.2197265625 191.1077423095703 14218.3330078125 191.1239471435547 9503.78125 191.14561462402344 5397.70166015625 192.36126708984375 10068.8935546875 194.06141662597656 59585.1328125 195.90921020507812 4857.91015625 198.48780822753906 7002.615234375 199.2615509033203 10692.6845703125 199.76324462890625 5191.84814453125 199.78236389160156 15047.681640625 199.82232666015625 9198.3818359375 199.86459350585938 13825.853515625 199.92874145507812 9311.5751953125 199.9597625732422 9227.185546875 199.98312377929688 10992.048828125 200.01487731933594 6676.21435546875 200.04486083984375 6363.92529296875 200.0659942626953 9752.91796875 214.32952880859375 6097.0947265625 259.9183654785156 8854.68359375 265.9727478027344 5112.4755859375 271.2605895996094 15017.986328125 273.609130859375 7364.126953125 276.7541809082031 5243.6474609375 277.4493103027344 5537.1484375 279.7822265625 5662.744140625 283.8631896972656 17770.912109375 312.4859619140625 4933.38427734375 316.9511413574219 4826.87548828125 330.3686828613281 7442.0830078125 330.46807861328125 7080.052734375 330.5137939453125 6559.2529296875 339.4881591796875 13818.255859375 340.69329833984375 35990.671875 354.29669189453125 15346.4560546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677291 PEPMASS=194.061462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677291 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677291 SCANS=1168 55.94953918457031 30458.505859375 55.953285217285156 38690.3203125 55.956607818603516 32348.224609375 55.9616813659668 51134.28125 55.965267181396484 84664.0078125 55.96833419799805 92811.1015625 55.973243713378906 83105.953125 55.97671890258789 72840.953125 55.979095458984375 80964.2109375 55.98122787475586 76718.859375 55.984657287597656 85036.9375 55.990928649902344 92199.140625 55.993865966796875 105906.7109375 55.996429443359375 69519.9140625 55.9989013671875 19429.466796875 56.00168228149414 24540.46875 56.004085540771484 43253.01953125 56.00717544555664 29273.52734375 56.01042175292969 51009.76953125 56.015472412109375 73275.5390625 56.02011489868164 38135.1015625 56.0228271484375 39637.51171875 56.02633285522461 71943.0546875 56.03080368041992 33444.95703125 56.03303527832031 29669.0625 56.0380973815918 64862.22265625 56.04319381713867 33631.16015625 56.045753479003906 21386.85546875 56.050140380859375 65039.37890625 56.055423736572266 33115.90234375 56.062381744384766 35891.87890625 56.067928314208984 21051.880859375 56.07461166381836 37267.85546875 56.08627700805664 28214.3359375 56.098716735839844 24281.59765625 56.4246826171875 17220.013671875 68.88387298583984 17427.361328125 68.98428344726562 21438.46875 71.87760162353516 31199.423828125 71.88297271728516 48094.875 71.88993072509766 42904.8203125 71.89470672607422 52840.48046875 71.9001693725586 60959.984375 71.90752410888672 41554.67578125 71.91597747802734 56580.51953125 71.9199447631836 61206.71875 71.93489074707031 74284.6171875 71.9442138671875 27612.802734375 71.95172119140625 57393.5234375 71.96662902832031 36005.7421875 71.97026062011719 30038.26953125 71.97379302978516 28182.943359375 71.98429870605469 36472.88671875 72.00188446044922 30361.748046875 75.36665344238281 15709.1640625 85.17404174804688 30570.8671875 85.18024444580078 54890.0703125 85.19400787353516 23878.498046875 89.52651977539062 18394.3203125 90.25347137451172 20694.94921875 93.63245391845703 20208.65234375 95.69857025146484 20649.443359375 95.71102905273438 43572.3046875 95.71907806396484 40491.09765625 95.72319793701172 54220.66796875 95.73785400390625 23079.791015625 95.74314880371094 40946.8828125 95.74948120117188 37699.05859375 95.76107025146484 24085.818359375 95.77183532714844 53636.97265625 95.7987289428711 53099.96875 95.82605743408203 21749.822265625 95.84130096435547 28117.5859375 95.85421752929688 22928.126953125 114.08527374267578 20453.572265625 115.58618927001953 17485.7734375 115.60926818847656 21571.734375 115.89146423339844 20051.296875 128.2815399169922 16336.6630859375 131.27088928222656 41324.09765625 133.68882751464844 30664.7734375 133.70986938476562 28871.681640625 133.7201385498047 23324.849609375 133.73838806152344 24839.705078125 133.75526428222656 33390.62890625 133.76593017578125 44373.83203125 133.77798461914062 21120.23828125 133.82363891601562 22234.4453125 139.2140350341797 23313.0 157.4665985107422 26060.8125 165.0592041015625 77145.890625 166.06663513183594 259635.15625 166.36270141601562 26851.498046875 171.01055908203125 30803.654296875 176.05101013183594 25392.658203125 176.89964294433594 18208.158203125 192.3614959716797 32654.43359375 194.01768493652344 29219.30859375 194.02476501464844 62093.328125 194.06149291992188 7331400.0 195.06492614746094 1309322.125 199.26654052734375 45760.96484375 199.6851043701172 52391.0 199.72659301757812 27837.6484375 199.7546844482422 27129.998046875 199.77957153320312 34050.66796875 199.80674743652344 20866.796875 199.85076904296875 42071.4765625 199.89353942871094 27859.87890625 199.935302734375 35789.92578125 200.00914001464844 21698.677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677292 PEPMASS=389.130798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677292 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677292 SCANS=1164 95.70651245117188 8671.603515625 95.71261596679688 7457.76904296875 95.73312377929688 12853.267578125 95.73835754394531 14855.111328125 95.7479248046875 8693.1494140625 95.75437927246094 7025.9169921875 95.7747802734375 10686.60546875 95.78083801269531 11426.5791015625 95.79207611083984 9314.734375 95.80079650878906 5094.162109375 95.8126449584961 7857.70751953125 95.81893920898438 5302.53369140625 95.83984375 9212.9072265625 95.86156463623047 6503.1181640625 95.89471435546875 9566.9580078125 108.9812240600586 4701.84814453125 115.53688049316406 4762.73291015625 122.98160552978516 5075.4658203125 131.27194213867188 11563.2275390625 133.66445922851562 6027.78466796875 133.70701599121094 11768.7265625 133.72445678710938 6445.3095703125 133.75518798828125 12125.064453125 133.76805114746094 9467.720703125 133.7821502685547 6411.48046875 133.7953643798828 10996.15234375 133.81991577148438 5705.02392578125 133.83880615234375 4910.3388671875 137.49937438964844 5398.75341796875 149.35609436035156 5387.7314453125 152.22071838378906 6599.83935546875 155.23178100585938 5876.5126953125 157.46571350097656 8450.529296875 166.37022399902344 5896.42822265625 169.41078186035156 6244.96435546875 192.36083984375 10978.9833984375 194.0614471435547 93326.59375 198.49136352539062 8208.875 199.2672576904297 11228.697265625 199.71542358398438 11407.4697265625 199.80557250976562 16343.296875 199.826416015625 6853.49658203125 199.87149047851562 15494.2470703125 199.92169189453125 7628.169921875 199.95220947265625 9893.8173828125 199.98355102539062 6269.84814453125 200.03575134277344 5512.6728515625 205.39920043945312 4716.27001953125 216.61001586914062 4813.73095703125 222.36837768554688 4969.103515625 239.5093536376953 5032.12890625 259.9556884765625 11173.4560546875 271.26068115234375 14140.205078125 279.70257568359375 6054.39599609375 280.3005065917969 5188.85986328125 280.3865051269531 6652.16064453125 283.86273193359375 15149.04296875 299.2471618652344 5370.92578125 300.6563720703125 4547.73095703125 330.28472900390625 8761.22265625 330.48095703125 8094.67578125 339.5343933105469 9407.505859375 340.6722106933594 6359.5078125 340.7169189453125 30998.076171875 354.3003845214844 14065.92578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677293 PEPMASS=194.061462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677293 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677293 SCANS=1159 55.954200744628906 61210.1796875 55.95690155029297 65966.0234375 55.96682357788086 279523.4375 55.97234344482422 69748.78125 55.978965759277344 311113.6875 55.9874153137207 155230.609375 55.98936080932617 104050.953125 55.99364471435547 239021.59375 55.997222900390625 195706.375 55.99978256225586 98937.8046875 56.00245666503906 192993.125 56.00516128540039 111652.5859375 56.00900650024414 161829.171875 56.01324462890625 154697.296875 56.01753616333008 201372.09375 56.01993179321289 60789.83203125 56.022918701171875 214375.640625 56.02634048461914 139681.90625 56.029170989990234 161070.3125 56.035186767578125 153529.859375 56.038787841796875 113688.8359375 56.04083251953125 121850.671875 56.04326629638672 78453.59375 56.045326232910156 63999.1015625 56.04872131347656 67886.75 56.05262756347656 68861.203125 56.05548858642578 103731.421875 56.0576286315918 91207.9453125 56.067649841308594 111025.078125 56.06968307495117 94568.9375 56.07365798950195 78376.21875 56.08103561401367 88481.65625 56.086036682128906 62077.81640625 61.3060302734375 53565.859375 65.11668395996094 53914.078125 71.85124206542969 45792.4609375 71.86669921875 49155.359375 71.8816146850586 115806.5859375 71.89833068847656 224019.09375 71.90797424316406 72917.859375 71.91199493408203 110375.9921875 71.9155044555664 90639.40625 71.92110443115234 147358.25 71.930419921875 125324.1328125 71.93769836425781 147795.203125 71.94644927978516 90409.8828125 71.95230102539062 123157.8515625 71.95706939697266 102591.9609375 71.96145629882812 124611.71875 71.96725463867188 60345.4921875 71.97203826904297 77732.609375 71.97529602050781 51129.17578125 71.98077392578125 44716.7578125 71.99003601074219 108450.5703125 72.00814056396484 111474.25 72.02607727050781 111372.0078125 72.0404052734375 48128.12890625 78.65214538574219 43455.43359375 85.17402648925781 157431.96875 85.18807983398438 64058.6328125 86.81898498535156 48180.26953125 95.69202423095703 59051.53515625 95.7193374633789 118317.0 95.7363052368164 92596.84375 95.74405670166016 121475.390625 95.75837707519531 95147.390625 95.77400970458984 64222.2578125 95.78585815429688 80729.0546875 95.79488372802734 94031.1953125 95.80671691894531 97928.0625 95.83372497558594 54937.27734375 95.8471450805664 67375.1015625 95.87862396240234 52152.60546875 115.5041732788086 49735.60546875 115.52671813964844 38596.54296875 115.5298080444336 42831.3046875 120.140869140625 54186.9921875 133.6907958984375 94598.703125 133.70953369140625 79054.4765625 133.72525024414062 93914.96875 133.78060913085938 105051.21875 133.8028106689453 64391.8359375 133.84075927734375 67950.6015625 133.88197326660156 61305.66796875 137.49017333984375 60455.5078125 146.1129913330078 51031.796875 149.9456329345703 47905.3515625 165.0594482421875 64353.828125 166.0665283203125 189959.640625 166.3644561767578 81898.171875 166.39370727539062 53928.83203125 192.37547302246094 54578.07421875 194.06192016601562 435675.09375 198.49420166015625 91896.859375 199.27552795410156 115618.078125 199.6881866455078 97860.859375 199.7511749267578 65305.8359375 199.78558349609375 77881.90625 199.8164825439453 100502.1875 199.84523010253906 86949.0 199.87513732910156 68878.7578125 199.9410400390625 115804.0703125 199.9720001220703 92769.1953125 200.02413940429688 64216.8046875 200.105224609375 78872.2890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677294 PEPMASS=389.130096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_1h_Benzo_g_indole_3_carboxyaldehyde_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=1h_Benzo_g_indole_3_carboxyaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=CC3=C2NC=C3C=O INCHI=InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H INCHIAUX=NYIGHGXJJVOYCQ-UHFFFAOYSA-N PUBMED=4437769.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677294 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677294 SCANS=1154 95.70829010009766 10521.3359375 95.71993255615234 8992.970703125 95.73528289794922 14723.478515625 95.7488784790039 14600.8203125 95.75531768798828 11129.541015625 95.7733154296875 5989.62890625 95.7837142944336 10212.5654296875 95.80997467041016 10354.16796875 95.81854248046875 7864.078125 95.85452270507812 6211.91162109375 96.16597747802734 4520.48046875 99.17240142822266 5388.3662109375 131.27183532714844 12424.8447265625 133.7023468017578 10636.4228515625 133.71319580078125 8452.1767578125 133.72586059570312 10381.4013671875 133.74241638183594 4833.375 133.75921630859375 5668.55908203125 133.77005004882812 7118.75146484375 133.78076171875 6490.5498046875 133.79685974121094 8229.7822265625 133.8323211669922 6800.60205078125 133.97610473632812 4406.95654296875 163.86610412597656 4848.02099609375 166.36105346679688 5855.65087890625 191.03994750976562 6068.50634765625 191.0775909423828 13126.6689453125 191.10096740722656 20477.380859375 191.11691284179688 20420.76953125 191.13165283203125 14999.5458984375 191.14869689941406 8128.15869140625 191.5807647705078 4719.87353515625 192.36105346679688 6562.51416015625 194.06141662597656 79450.3515625 198.62356567382812 4979.2177734375 199.2748260498047 10747.6572265625 199.72076416015625 12019.671875 199.75570678710938 8244.244140625 199.80833435058594 9752.4326171875 199.83143615722656 10391.9306640625 199.87600708007812 8685.1396484375 199.9447784423828 9334.345703125 199.95819091796875 8264.1240234375 200.02734375 6824.87060546875 200.11990356445312 4996.9951171875 200.84487915039062 5769.39990234375 205.38412475585938 8836.029296875 240.61866760253906 5597.60986328125 252.42047119140625 5243.72607421875 259.9396667480469 14473.828125 271.2611999511719 14340.6533203125 280.5258483886719 5800.50244140625 283.861572265625 17651.916015625 319.99969482421875 5108.71728515625 330.1186218261719 7285.28466796875 330.1865539550781 6016.04296875 330.2822265625 8139.36669921875 339.513916015625 14259.2822265625 340.6510314941406 33498.9140625 340.7579650878906 6727.66796875 354.29852294921875 16294.5029296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677295 PEPMASS=185.107147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_2_pyrrolidin_2_yl_1H_indole_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=2_pyrrolidin_2_yl_1H_indole [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CC(NC1)C2=CC3=CC=CC=C3N2 INCHI=InChI=1S/C12H14N2/c1-2-5-10-9(4-1)8-12(14-10)11-6-3-7-13-11/h1-2,4-5,8,11,13-14H,3,6-7H2 INCHIAUX=OMBLRQAOBHNNED-UHFFFAOYSA-N PUBMED=3650863.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677295 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677295 SCANS=700 55.761024475097656 7021.35400390625 55.76426696777344 10683.955078125 55.76663589477539 10469.767578125 55.773372650146484 7857.474609375 55.77638626098633 32154.076171875 55.77827453613281 24083.044921875 55.78372573852539 10511.0107421875 55.78842544555664 36739.3125 55.794864654541016 19847.787109375 55.79753875732422 24792.763671875 55.79975509643555 9886.9482421875 55.80223083496094 9921.6728515625 55.805538177490234 19828.666015625 55.80848693847656 24179.828125 55.812232971191406 20589.65234375 55.815555572509766 7634.3388671875 55.82162094116211 15324.7392578125 55.82575988769531 14905.5908203125 55.83348083496094 22439.244140625 55.83910369873047 9844.8173828125 55.843017578125 5690.53955078125 55.84562301635742 17699.1328125 55.85206985473633 11138.150390625 55.855838775634766 10774.060546875 55.857704162597656 11169.98828125 55.86420440673828 12097.1865234375 55.86779022216797 9472.0419921875 55.87662124633789 10518.736328125 55.87989807128906 7921.9423828125 55.88920974731445 8270.78515625 55.8921012878418 6323.53369140625 55.894771575927734 4845.08740234375 71.61795806884766 6593.1748046875 71.62562561035156 5077.3994140625 71.63579559326172 11632.7919921875 71.639404296875 10808.9287109375 71.65353393554688 16226.984375 71.65716552734375 20467.6796875 71.66633605957031 15792.8740234375 71.66960906982422 9073.068359375 71.67366027832031 7131.802734375 71.67768859863281 13374.5498046875 71.6888656616211 15141.18359375 71.69441986083984 6511.625 71.70142364501953 16680.703125 71.70633697509766 10702.14453125 71.71253204345703 10239.373046875 71.71903228759766 13966.0361328125 71.72889709472656 10754.6689453125 71.7369155883789 9330.615234375 71.74651336669922 9794.8671875 71.75493621826172 8225.5830078125 74.8363265991211 4844.22705078125 81.32898712158203 5107.72265625 83.69981384277344 4352.671875 85.2398681640625 6087.6982421875 85.25196838378906 12997.5009765625 86.49919128417969 6635.76611328125 95.25736236572266 6314.66552734375 95.36892700195312 8333.8837890625 95.39508819580078 17034.181640625 95.40287017822266 5649.08251953125 95.40994262695312 8936.2392578125 95.4145278930664 9632.927734375 95.42041778564453 8076.55029296875 95.42671203613281 5650.046875 95.44293212890625 11067.7041015625 95.4569320678711 7670.8427734375 95.46406555175781 5892.04248046875 95.46912384033203 8675.3935546875 95.4804916381836 5318.15625 95.4858627319336 4770.0634765625 95.49304962158203 11404.4853515625 95.50506591796875 6969.99560546875 95.53377532958984 5774.68603515625 95.54769897460938 5963.97314453125 103.15119171142578 4749.5537109375 128.6722869873047 5481.048828125 131.27085876464844 9405.18359375 133.22671508789062 10966.3671875 133.23785400390625 6513.34716796875 133.2591552734375 8327.267578125 133.2691650390625 8168.4892578125 133.30447387695312 10587.2080078125 133.32872009277344 9055.0166015625 133.3447265625 6133.5078125 133.38954162597656 7686.84326171875 143.29652404785156 5167.23193359375 155.71963500976562 5116.89111328125 166.45437622070312 6781.98486328125 187.60848999023438 5059.8388671875 190.57858276367188 5369.25634765625 192.36209106445312 9627.1591796875 198.6886444091797 7934.86767578125 198.9918212890625 7123.59423828125 199.01141357421875 9155.697265625 199.03089904785156 9460.3134765625 199.0520477294922 6933.96630859375 199.0743408203125 8313.712890625 199.09152221679688 9469.646484375 199.11529541015625 8704.6357421875 199.13409423828125 8685.2041015625 199.1772918701172 11284.283203125 199.2127227783203 7246.556640625 199.271240234375 8168.7373046875 199.46435546875 12622.6787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677296 PEPMASS=172.007507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677296 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677296 SCANS=140 55.63916015625 7912.70751953125 55.6412239074707 9347.7060546875 55.64554214477539 7808.8447265625 55.64900588989258 11501.169921875 55.652767181396484 28388.814453125 55.65562438964844 12356.4208984375 55.65775680541992 16047.0537109375 55.66133117675781 18464.84765625 55.66478729248047 26508.611328125 55.669403076171875 21593.279296875 55.67475128173828 30296.53515625 55.6782341003418 14272.4140625 55.681148529052734 14980.189453125 55.68489074707031 16410.1171875 55.68832015991211 16407.740234375 55.6907844543457 11517.0908203125 55.69288635253906 17275.787109375 55.695194244384766 20992.21484375 55.698055267333984 24341.90625 55.71072006225586 20668.44140625 55.71476745605469 8409.3994140625 55.71711349487305 12530.564453125 55.719181060791016 8525.0244140625 55.722557067871094 8945.4716796875 55.72465133666992 7649.94921875 55.72669982910156 9215.2705078125 55.72895431518555 14973.4970703125 55.731689453125 11770.5400390625 55.73862075805664 13232.28125 55.740962982177734 11836.7216796875 55.7437858581543 10321.3828125 55.74977493286133 8570.8642578125 55.753173828125 5321.302734375 55.755821228027344 8128.134765625 55.77971649169922 4902.3583984375 58.260475158691406 5214.25927734375 59.92066192626953 4586.66064453125 63.24728775024414 5064.2734375 66.8652114868164 4133.08447265625 71.46076965332031 6451.755859375 71.47122955322266 9083.853515625 71.47550964355469 7660.13720703125 71.47838592529297 9837.2333984375 71.48143768310547 12118.0703125 71.48851776123047 9023.0068359375 71.4947280883789 14384.8662109375 71.49786376953125 21928.333984375 71.5046615600586 8809.2763671875 71.50980377197266 15567.947265625 71.51484680175781 9130.2861328125 71.52847290039062 22499.921875 71.53512573242188 11097.521484375 71.53907775878906 12387.2216796875 71.54517364501953 15903.580078125 71.56144714355469 6847.583984375 71.5669174194336 13471.298828125 71.5701904296875 11518.1611328125 71.58431243896484 10288.513671875 71.60186767578125 10403.1337890625 71.60549926757812 8073.888671875 85.26403045654297 5157.3955078125 85.27069091796875 17613.328125 86.3476791381836 6123.9189453125 91.76859283447266 4590.279296875 95.15660858154297 7867.9833984375 95.17632293701172 7262.42822265625 95.18408203125 16868.634765625 95.19577026367188 7856.21533203125 95.20282745361328 8529.2158203125 95.21128845214844 6890.56005859375 95.22431182861328 8242.31640625 95.23030090332031 17420.609375 95.24706268310547 7891.17431640625 95.26224517822266 11080.2353515625 95.28932189941406 12608.8515625 95.31623077392578 9472.38671875 95.34295654296875 5219.77685546875 107.83832550048828 4769.6572265625 108.04570770263672 22083.298828125 109.0489501953125 61754.54296875 114.08721923828125 5436.9296875 114.9662094116211 4184.85400390625 131.25408935546875 6585.130859375 132.92913818359375 7081.02490234375 132.94129943847656 10186.7119140625 132.97406005859375 5204.94384765625 132.9862823486328 9100.9501953125 132.99952697753906 7430.4677734375 133.00892639160156 7171.2197265625 133.02601623535156 4851.64453125 133.0611572265625 7860.5361328125 133.09500122070312 5777.20947265625 133.105712890625 6013.7783203125 183.92666625976562 4825.64453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677297 PEPMASS=345.02243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677297 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677297 SCANS=137 81.06818389892578 5089.041015625 84.23107147216797 6003.75244140625 85.26277923583984 7559.18896484375 85.2681655883789 14469.9638671875 85.2940902709961 6686.6669921875 86.4497299194336 4750.90478515625 87.22367095947266 5081.88720703125 87.7733154296875 4702.40478515625 94.8819808959961 5303.65185546875 95.19908142089844 9444.326171875 95.2103042602539 10248.2431640625 95.21855926513672 9624.59765625 95.22642517089844 15002.2451171875 95.23524475097656 4719.78955078125 95.23995971679688 9772.41015625 95.2496337890625 10618.716796875 95.25588989257812 10077.7958984375 95.26580810546875 5791.630859375 95.27843475341797 6908.94482421875 95.3028564453125 7463.28759765625 95.3182144165039 9672.490234375 95.33168029785156 5853.2197265625 95.3448715209961 6626.505859375 108.04562377929688 10277.560546875 125.54829406738281 5184.75830078125 131.25759887695312 5019.912109375 132.97422790527344 6386.05322265625 132.99087524414062 9143.5927734375 132.99649047851562 7873.93896484375 133.01219177246094 5495.28076171875 133.01820373535156 7048.361328125 133.02845764160156 9308.470703125 133.0404815673828 6519.03173828125 133.0780792236328 8094.130859375 133.0989532470703 5949.71728515625 133.12217712402344 7837.04833984375 133.1665802001953 5403.71630859375 137.61724853515625 5240.40869140625 137.89608764648438 4553.0634765625 148.34434509277344 4682.80517578125 161.14956665039062 4760.39453125 166.5155792236328 7186.62109375 171.36610412597656 6699.400390625 171.77972412109375 10802.630859375 171.7861328125 13834.7607421875 171.79339599609375 8040.6806640625 171.79989624023438 15833.4736328125 171.80630493164062 6137.9970703125 171.8132781982422 13140.4052734375 171.861328125 15271.955078125 171.86778259277344 21777.236328125 171.88211059570312 13061.744140625 171.8882598876953 21385.513671875 171.90921020507812 20543.96484375 171.91542053222656 32487.345703125 171.92262268066406 23542.064453125 171.92945861816406 27816.810546875 171.93592834472656 39744.9765625 171.94313049316406 30036.40234375 171.94970703125 40325.23828125 171.95654296875 49838.9921875 171.96353149414062 40711.49609375 171.9700469970703 58751.83203125 171.9771728515625 51121.078125 171.98358154296875 55259.1015625 172.00729370117188 8573913.0 172.0318145751953 46682.609375 172.03819274902344 61700.52734375 172.04534912109375 50689.03125 172.05181884765625 55531.625 172.05894470214844 40428.82421875 172.06561279296875 39122.515625 172.07237243652344 38957.73046875 172.08627319335938 27682.0625 172.0928192138672 32090.685546875 172.10006713867188 20756.63671875 172.10638427734375 26432.3828125 172.12054443359375 17658.283203125 172.1268768310547 22896.474609375 172.23699951171875 6197.6259765625 172.242919921875 13645.708984375 172.66073608398438 7354.517578125 192.34201049804688 6629.1494140625 196.00103759765625 4923.1689453125 198.6610565185547 14491.298828125 198.6944580078125 16033.1044921875 198.74208068847656 10447.1044921875 198.80335998535156 12161.109375 198.82717895507812 10121.3544921875 198.86849975585938 5480.56494140625 198.88636779785156 8390.8447265625 198.98939514160156 6081.84375 199.52389526367188 13587.5830078125 205.57069396972656 5996.1005859375 260.1769714355469 10886.978515625 271.2328186035156 14080.16796875 273.6099548339844 7926.64404296875 280.03192138671875 5066.04248046875 281.074951171875 5346.7001953125 283.8634033203125 16140.8974609375 304.71923828125 5785.8359375 328.3516845703125 6731.5732421875 328.5117492675781 6456.11474609375 328.7055969238281 6789.98681640625 339.8233947753906 13705.376953125 341.0733947753906 37901.41796875 341.11895751953125 8456.1552734375 354.26531982421875 14035.8466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677298 PEPMASS=367.003662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677298 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677298 SCANS=135 93.7691650390625 4218.72412109375 95.15933227539062 7650.443359375 95.16448211669922 6376.27978515625 95.16816711425781 3921.592041015625 95.18690490722656 11489.4404296875 95.19319915771484 16970.720703125 95.19960021972656 13009.2666015625 95.20405578613281 6121.78076171875 95.22517395019531 9164.998046875 95.23619842529297 7392.06298828125 95.24006652832031 7017.72900390625 95.24813842773438 10007.765625 95.27481842041016 6197.328125 95.28549194335938 8923.12890625 95.29651641845703 5753.537109375 95.30323028564453 5295.3623046875 95.31208038330078 6796.0810546875 95.31794738769531 5162.576171875 95.36616516113281 5722.056640625 96.10043334960938 5532.388671875 96.36995697021484 4715.41650390625 102.58448028564453 4984.638671875 115.35691833496094 4575.52490234375 115.81168365478516 5429.7705078125 116.5076904296875 5222.890625 121.60554504394531 6590.12646484375 132.94850158691406 13805.5947265625 132.96485900878906 5943.22119140625 132.99208068847656 13575.419921875 133.00221252441406 6040.34375 133.0436553955078 5892.1708984375 133.05397033691406 6601.51904296875 133.0871124267578 6323.71630859375 145.8123321533203 5614.5517578125 155.12307739257812 5315.5810546875 172.00732421875 936705.5625 179.89581298828125 4662.10107421875 180.83384704589844 4842.89501953125 192.345947265625 8458.150390625 192.36729431152344 6063.58544921875 198.57240295410156 10138.724609375 198.5917205810547 9830.9267578125 198.6517791748047 16380.263671875 198.68038940429688 8786.6240234375 198.7102508544922 6345.16748046875 198.7416229248047 9519.693359375 198.75498962402344 10041.232421875 198.83676147460938 12200.39453125 198.91986083984375 7569.81494140625 199.5231170654297 14453.8388671875 205.56982421875 6296.841796875 208.79234313964844 5153.67578125 233.27032470703125 5304.68359375 250.87953186035156 4952.47509765625 251.87966918945312 5070.7587890625 260.17413330078125 8171.796875 271.20318603515625 7230.18408203125 271.2389221191406 14182.3564453125 273.6113586425781 6587.86865234375 283.8628234863281 15005.2119140625 294.2017517089844 4769.62890625 328.3681335449219 7934.13818359375 328.4129943847656 8469.61328125 328.57794189453125 4964.4970703125 339.7649230957031 5162.54248046875 339.8173522949219 10912.58984375 340.9449462890625 8601.4423828125 341.050537109375 20052.298828125 341.0777893066406 26960.53125 354.2710266113281 12866.62890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677299 PEPMASS=172.007401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677299 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677299 SCANS=139 55.65521240234375 5102.9619140625 55.66415786743164 4892.64306640625 55.66708755493164 11467.0986328125 55.67399978637695 26617.908203125 55.67780303955078 20643.04296875 55.68595504760742 39759.53125 55.69119644165039 24021.65234375 55.69495391845703 11852.8564453125 55.69709014892578 14422.115234375 55.702327728271484 18833.03125 55.705902099609375 24169.732421875 55.70825958251953 24010.5 55.71140670776367 10677.470703125 55.7165412902832 16092.990234375 55.71955871582031 9966.8671875 55.72922897338867 23793.744140625 55.73299026489258 10381.5537109375 55.73773193359375 6375.77392578125 55.74197006225586 18212.662109375 55.74509811401367 7369.6787109375 55.7496223449707 11383.13671875 55.75480651855469 15259.1025390625 55.761444091796875 10749.021484375 55.76673126220703 9462.779296875 55.773441314697266 9831.4736328125 55.77906799316406 10169.0009765625 55.78546142578125 5252.48193359375 55.794090270996094 5209.26123046875 59.94833755493164 5388.90869140625 62.609493255615234 4879.013671875 62.842315673828125 5303.8212890625 65.56343841552734 4851.00439453125 67.01904296875 6736.18115234375 68.39649200439453 5084.25244140625 69.5583724975586 4374.70458984375 71.49492645263672 5812.75146484375 71.49703216552734 6033.375 71.50516510009766 7956.9853515625 71.51091003417969 10768.8359375 71.52251434326172 23450.005859375 71.52809143066406 8937.7744140625 71.53413391113281 14926.75 71.54009246826172 14728.552734375 71.5467758178711 22454.984375 71.55076599121094 10461.0205078125 71.5542984008789 9000.4365234375 71.55657958984375 9388.890625 71.56671142578125 14488.4697265625 71.57276916503906 10275.3251953125 71.58087158203125 5593.50830078125 71.58587646484375 11904.1416015625 71.60433959960938 6531.81982421875 71.60670471191406 6365.68603515625 71.62181854248047 7325.13037109375 71.67583465576172 4477.30615234375 74.67593383789062 4458.234375 79.95756530761719 55411.859375 81.07466888427734 4998.2958984375 83.6641845703125 4970.55615234375 83.77962493896484 4703.404296875 83.99091339111328 4955.66650390625 85.25598907470703 5946.5029296875 85.2607650756836 5297.5419921875 85.26680755615234 15210.166015625 85.27621459960938 5038.12744140625 93.46707153320312 4298.3916015625 95.19103240966797 5924.021484375 95.19728088378906 4325.67626953125 95.20173645019531 5380.876953125 95.21725463867188 14898.275390625 95.22906494140625 6584.8310546875 95.23619079589844 7654.86181640625 95.2454833984375 12868.3466796875 95.25411987304688 8786.0478515625 95.25826263427734 6954.0283203125 95.2677993774414 7580.02783203125 95.27765655517578 9649.18359375 95.28538513183594 6961.794921875 95.29248046875 9506.7822265625 95.31793212890625 11119.6044921875 95.34439086914062 9157.9150390625 95.39704895019531 7074.31689453125 102.72570037841797 6442.6513671875 108.04558563232422 808793.0 109.93819427490234 4788.46875 121.41019439697266 5630.86083984375 131.27203369140625 7010.388671875 132.91860961914062 5048.2177734375 132.93601989746094 6239.29638671875 132.95089721679688 7559.28759765625 132.98170471191406 8212.3759765625 132.99368286132812 7530.1005859375 133.0105438232422 10857.7724609375 133.02442932128906 12684.3310546875 133.0471649169922 5711.68505859375 133.0536651611328 5307.00048828125 133.0614013671875 8302.3818359375 133.07858276367188 7135.00537109375 133.09730529785156 6332.33544921875 160.28533935546875 4978.7294921875 166.4930419921875 7082.8779296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677300 PEPMASS=345.022034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677300 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677300 SCANS=128 82.97993469238281 4497.98095703125 85.26690673828125 10933.3876953125 85.30682373046875 5540.0859375 86.204833984375 5301.5380859375 86.36328125 5363.09912109375 89.90391540527344 5451.17626953125 95.17589569091797 7151.16162109375 95.18104553222656 6696.43701171875 95.20438385009766 15486.8828125 95.216552734375 12671.2939453125 95.2238540649414 6733.6123046875 95.25065612792969 10165.8369140625 95.26383972167969 8951.9716796875 95.26957702636719 7926.38671875 95.28330993652344 8000.9677734375 95.31224822998047 11318.1357421875 95.3392333984375 5886.658203125 95.3643569946289 5785.6787109375 118.06417846679688 5547.33642578125 132.94635009765625 6112.50732421875 132.96078491210938 9466.466796875 132.9713897705078 8920.1181640625 132.98255920410156 7622.10009765625 132.9940948486328 4285.33154296875 133.02720642089844 7860.8037109375 133.036865234375 7076.27197265625 133.0453338623047 5635.9404296875 133.05946350097656 7390.7490234375 133.09022521972656 6965.35009765625 133.10302734375 5966.11865234375 133.1796112060547 4257.97265625 145.37765502929688 5045.115234375 161.97103881835938 4914.07568359375 166.49172973632812 6061.4521484375 166.49977111816406 7194.73583984375 171.76548767089844 15295.7119140625 171.7720184326172 7642.54833984375 171.82064819335938 11552.876953125 171.826904296875 12819.8466796875 171.84097290039062 10248.70703125 171.8473663330078 18822.34765625 171.88211059570312 13004.8154296875 171.88833618164062 19791.169921875 171.8950653076172 23798.01953125 171.90911865234375 18322.017578125 171.91567993164062 22142.00390625 171.9224395751953 27172.6484375 171.92921447753906 31467.0 171.93637084960938 25952.935546875 171.94277954101562 36609.2578125 171.95663452148438 40041.6640625 171.9634246826172 43675.78515625 171.97019958496094 52531.56640625 171.9768829345703 55981.01171875 171.98374938964844 45444.3515625 171.99217224121094 40086.04296875 172.00730895996094 8081467.5 172.03158569335938 51603.44921875 172.03839111328125 50121.015625 172.0453338623047 46988.03515625 172.05181884765625 51346.62890625 172.05886840820312 40353.7578125 172.06556701660156 39072.625 172.07269287109375 29275.826171875 172.0791473388672 33839.72265625 172.09323120117188 22907.013671875 172.099609375 25038.517578125 172.12747192382812 14975.921875 172.13368225097656 19417.861328125 172.2309112548828 6526.736328125 172.23593139648438 14238.775390625 173.60601806640625 5092.87060546875 190.9293975830078 4832.30615234375 190.98422241210938 7769.861328125 191.0167236328125 4652.6298828125 191.0341796875 7624.31298828125 191.05914306640625 13158.93359375 191.11297607421875 57406.92578125 191.1697998046875 10315.1962890625 191.1751251220703 10203.4384765625 191.2815399169922 4903.8759765625 191.32936096191406 4929.8583984375 191.82138061523438 5559.525390625 198.5939178466797 8888.5595703125 198.62139892578125 12810.1796875 198.70208740234375 12938.34765625 198.72450256347656 7171.59228515625 198.77236938476562 10561.93359375 198.7928009033203 7918.44580078125 198.8734893798828 6759.68408203125 198.93560791015625 5382.48779296875 199.52719116210938 11606.232421875 202.6553497314453 4889.74658203125 203.23297119140625 5352.728515625 205.5570831298828 8699.8349609375 205.5819549560547 5454.767578125 227.3899383544922 5316.7705078125 250.62147521972656 5105.1484375 260.15753173828125 9954.8525390625 271.2349853515625 13631.7060546875 273.6094055175781 6908.15087890625 277.70770263671875 4659.7978515625 277.78460693359375 5396.24169921875 279.65869140625 5744.75146484375 283.86358642578125 14187.1923828125 328.4667663574219 6999.783203125 328.6082458496094 5670.6005859375 328.6531066894531 8229.7666015625 339.7951965332031 11219.8125 341.0675964355469 34591.75 354.2669372558594 12775.755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677301 PEPMASS=367.003723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677301 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677301 SCANS=127 92.22828674316406 4596.146484375 95.1858139038086 5101.759765625 95.19151306152344 4491.6220703125 95.21379089355469 12445.1484375 95.21892547607422 12866.8759765625 95.22806549072266 9094.0107421875 95.23580932617188 8860.6435546875 95.24618530273438 6060.32568359375 95.24983978271484 6293.68994140625 95.2627182006836 7226.27490234375 95.26686096191406 8311.76171875 95.27564239501953 7831.9921875 95.28237915039062 11105.0732421875 95.2883071899414 10185.078125 95.2968978881836 6103.638671875 95.31910705566406 7738.79833984375 95.34571838378906 5735.29248046875 95.3731918334961 7819.33251953125 95.43370819091797 4742.240234375 106.61490631103516 4393.53564453125 108.04519653320312 9832.4541015625 108.35279846191406 4762.494140625 109.56546020507812 6693.05029296875 126.46533966064453 5867.83349609375 127.16062927246094 4367.45556640625 132.93991088867188 6900.625 132.97911071777344 12518.1787109375 132.9978485107422 5871.0361328125 133.02391052246094 8115.33154296875 133.05996704101562 10263.681640625 133.07565307617188 10684.6640625 133.08560180664062 6000.0927734375 133.1082763671875 8841.490234375 133.7572021484375 5694.97021484375 140.05368041992188 5532.81298828125 142.73484802246094 4946.67333984375 142.83346557617188 5543.9248046875 166.49497985839844 8599.5166015625 171.970458984375 21231.744140625 171.97686767578125 22089.587890625 171.9840850830078 19162.376953125 172.0073699951172 3381520.75 172.0384063720703 20786.015625 172.04502868652344 23303.59375 178.81065368652344 5282.89208984375 186.65701293945312 4876.75146484375 192.33914184570312 7138.8955078125 198.6378631591797 14565.0546875 198.66778564453125 7400.18408203125 198.71937561035156 12076.015625 198.7482452392578 14391.515625 198.7659454345703 8789.4296875 198.7979736328125 9103.2783203125 198.83900451660156 6159.89697265625 198.86697387695312 8040.8642578125 198.92311096191406 5241.0654296875 198.94700622558594 5669.3603515625 199.5237579345703 11553.3701171875 205.55067443847656 10477.267578125 216.90965270996094 4366.9765625 223.62953186035156 5537.67822265625 238.4431610107422 4825.13232421875 243.1855010986328 7092.2744140625 260.14984130859375 8332.6826171875 260.35223388671875 5430.787109375 270.8243103027344 4492.31494140625 271.22601318359375 13982.654296875 273.6114196777344 6896.69970703125 278.49395751953125 6362.45068359375 280.4039001464844 5066.17822265625 280.7303161621094 7715.666015625 283.862548828125 17623.216796875 328.30841064453125 4747.58642578125 328.3320617675781 4740.90966796875 328.502685546875 10678.9921875 328.7476501464844 5897.5546875 339.38433837890625 4968.4365234375 339.7837829589844 14466.580078125 341.0715637207031 33289.64453125 354.25714111328125 15186.6220703125 357.80657958984375 5271.2607421875 372.31207275390625 5376.1708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677302 PEPMASS=172.007553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677302 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677302 SCANS=131 55.6790657043457 7318.71484375 55.682289123535156 5428.541015625 55.68553161621094 16472.86328125 55.688690185546875 15706.490234375 55.691776275634766 16006.298828125 55.69785690307617 24621.212890625 55.70085144042969 23341.306640625 55.704254150390625 29948.44921875 55.70643615722656 7474.900390625 55.708702087402344 13394.5576171875 55.71208572387695 26950.466796875 55.71616744995117 21313.37109375 55.71865463256836 11696.796875 55.72180938720703 20521.55859375 55.72542953491211 19086.216796875 55.72990417480469 21633.52734375 55.732200622558594 20245.55078125 55.73530197143555 16912.890625 55.74011993408203 11749.4189453125 55.74354553222656 10593.849609375 55.74831008911133 9656.1943359375 55.75346374511719 17137.203125 55.757225036621094 9816.8564453125 55.76061248779297 7971.4892578125 55.76585388183594 15710.9873046875 55.76927185058594 13361.109375 55.773433685302734 8557.5029296875 55.77805709838867 12202.158203125 55.78114700317383 10194.3994140625 55.784423828125 7159.72705078125 55.79032516479492 8842.4931640625 55.793704986572266 6303.12890625 55.79848861694336 5193.2998046875 55.805267333984375 9511.4814453125 56.2925910949707 5216.533203125 57.881813049316406 5170.3447265625 58.75406265258789 5143.4521484375 60.071006774902344 5371.0029296875 69.59884643554688 4802.7880859375 71.52228546142578 7446.27197265625 71.52674865722656 9829.904296875 71.53457641601562 7984.7177734375 71.53985595703125 16099.8583984375 71.54458618164062 18814.236328125 71.55079650878906 7589.45556640625 71.55742645263672 20762.73828125 71.56555938720703 14312.162109375 71.57057189941406 7335.49365234375 71.57685852050781 13091.169921875 71.5840072631836 13545.767578125 71.59683227539062 8635.2763671875 71.60134887695312 6272.3154296875 71.61441040039062 7648.84423828125 71.6176528930664 12963.8154296875 71.63556671142578 11361.9208984375 71.65280151367188 9051.54296875 79.95756530761719 51243.14453125 85.2514877319336 8388.87890625 85.25802612304688 15793.654296875 85.2713394165039 7356.49365234375 94.53089141845703 4345.431640625 95.22869110107422 5796.20751953125 95.23777770996094 11522.2255859375 95.2445068359375 9456.9208984375 95.25025939941406 14477.208984375 95.25831604003906 11185.3984375 95.26472473144531 14127.4140625 95.27733612060547 11239.1689453125 95.29218292236328 5646.43359375 95.30550384521484 11443.744140625 95.3235855102539 5622.51513671875 95.33165740966797 13700.8720703125 95.35187530517578 7350.9990234375 95.3577880859375 11177.755859375 95.37720489501953 6119.1728515625 95.38460540771484 7527.55126953125 95.41123962402344 5542.96435546875 108.04569244384766 778003.1875 110.18229675292969 5766.50244140625 122.75511169433594 4801.1455078125 131.270751953125 6517.95166015625 133.0143280029297 6771.4306640625 133.0383758544922 7174.5068359375 133.0483856201172 5411.72021484375 133.05763244628906 9579.6865234375 133.0820770263672 11051.8564453125 133.0977783203125 6377.41748046875 133.1167449951172 9104.62109375 133.14657592773438 10561.740234375 133.20416259765625 5021.728515625 145.67465209960938 5424.45703125 149.89865112304688 4453.78271484375 166.50685119628906 7562.6865234375 173.60450744628906 8917.671875 179.18968200683594 5379.34716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677303 PEPMASS=345.022308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677303 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677303 SCANS=137 83.07984161376953 6831.78271484375 85.25899505615234 5878.6025390625 85.2656478881836 15583.6806640625 85.27892303466797 7046.94384765625 86.59959411621094 4943.2783203125 88.8082275390625 4319.66162109375 95.2372055053711 5308.5546875 95.24345397949219 6000.04736328125 95.254638671875 9109.517578125 95.26557922363281 14748.720703125 95.28414154052734 12398.7294921875 95.29065704345703 10578.70703125 95.2982406616211 5433.69970703125 95.31201934814453 10076.9375 95.32193756103516 11265.9248046875 95.33808898925781 8316.07421875 95.35458374023438 7550.33154296875 95.36278533935547 6855.2822265625 95.38216400146484 8779.48046875 102.72549438476562 6963.75634765625 108.04547882080078 10089.5458984375 131.27186584472656 6905.63671875 133.04119873046875 5540.69677734375 133.05279541015625 14098.0927734375 133.066162109375 9994.609375 133.07691955566406 8262.220703125 133.08831787109375 7582.62646484375 133.09426879882812 7755.19970703125 133.12127685546875 10161.654296875 133.14430236816406 8133.44091796875 133.19314575195312 10019.373046875 133.21792602539062 4840.08740234375 133.2394561767578 5652.09912109375 133.28050231933594 4852.0869140625 140.2452850341797 5424.62890625 164.5785675048828 5036.134765625 171.7664794921875 7656.8388671875 171.7726593017578 16527.37109375 171.78590393066406 13285.94140625 171.81387329101562 9940.8671875 171.82022094726562 18008.900390625 171.828125 7288.17822265625 171.83358764648438 18244.576171875 171.89541625976562 18160.78125 171.90206909179688 24076.4453125 171.90872192382812 32235.2421875 171.91580200195312 23253.283203125 171.9225616455078 26390.32421875 171.9291229248047 37303.45703125 171.93629455566406 29532.50390625 171.9427947998047 39857.4453125 171.94992065429688 38644.796875 171.95639038085938 51544.8046875 171.9635009765625 48489.4375 171.9701690673828 55964.265625 171.97703552246094 59760.29296875 171.9840087890625 43688.9765625 172.00735473632812 8978747.0 172.03134155273438 56785.546875 172.03836059570312 61044.94921875 172.04525756835938 55350.9375 172.05191040039062 58557.5234375 172.05894470214844 39948.57421875 172.06558227539062 43373.71484375 172.0724334716797 39179.21484375 172.08631896972656 30723.849609375 172.0926971435547 35321.60546875 172.10707092285156 18491.728515625 172.1131591796875 27124.0859375 173.607666015625 9600.0966796875 192.3616943359375 6153.58447265625 198.7349090576172 6605.46533203125 198.76083374023438 11027.0546875 198.78323364257812 7010.291015625 198.81228637695312 12782.5830078125 198.8446044921875 10421.6953125 198.86026000976562 10127.248046875 198.90774536132812 10224.7060546875 198.93997192382812 7942.1591796875 198.98806762695312 8534.873046875 199.074462890625 5877.71875 199.11973571777344 6606.75146484375 199.49374389648438 4854.501953125 199.51266479492188 13325.603515625 214.32540893554688 6704.57177734375 231.36904907226562 4360.72998046875 234.78175354003906 5926.4228515625 239.46810913085938 5239.59716796875 260.17059326171875 7889.01318359375 271.26092529296875 17708.31640625 272.522705078125 5529.05615234375 280.884765625 5701.447265625 281.86627197265625 4708.33251953125 283.8642272949219 17946.533203125 328.5204162597656 6939.2470703125 328.69580078125 6939.1640625 339.81292724609375 16344.080078125 340.9485778808594 10865.861328125 341.05523681640625 22463.083984375 341.1220397949219 8673.451171875 341.1672058105469 7168.28857421875 354.29779052734375 19815.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677304 PEPMASS=367.003998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677304 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677304 SCANS=132 92.22464752197266 5035.84326171875 93.91316223144531 4690.11376953125 95.23112487792969 7722.34521484375 95.24871063232422 5795.0517578125 95.258056640625 16276.0390625 95.26569366455078 12653.3291015625 95.27262115478516 8809.78515625 95.29415893554688 7843.98681640625 95.3011703491211 9731.9521484375 95.31251525878906 9950.3046875 95.33242797851562 8707.8837890625 95.35962677001953 9885.7470703125 95.3871078491211 8759.76953125 95.41307067871094 5711.20361328125 108.04570770263672 9171.3486328125 117.14002227783203 4987.0986328125 118.74895477294922 5694.1171875 131.27056884765625 10586.83984375 133.03538513183594 9663.4912109375 133.04690551757812 13921.7138671875 133.09332275390625 10132.955078125 133.1078643798828 6679.236328125 133.12013244628906 6523.017578125 133.1331024169922 6366.0302734375 133.1571807861328 10295.4033203125 133.19082641601562 8440.73046875 161.28884887695312 4558.74853515625 166.5080108642578 5832.93701171875 172.0073699951172 2608950.75 173.6034698486328 5823.92578125 182.097412109375 5244.5478515625 186.13131713867188 4968.505859375 192.361328125 12774.8955078125 197.26522827148438 6309.6298828125 198.73081970214844 19407.4296875 198.8123779296875 11133.314453125 198.8600616455078 6066.42724609375 198.88626098632812 7001.61083984375 198.90713500976562 7429.07763671875 198.9857177734375 9207.7294921875 199.06591796875 5725.19189453125 199.51449584960938 13382.4189453125 205.5659637451172 10966.2099609375 217.09170532226562 5000.0693359375 260.1721496582031 7348.08447265625 271.2572937011719 13028.9150390625 278.3387451171875 5204.0927734375 280.3937683105469 4540.26416015625 280.5976867675781 6279.54443359375 283.8623962402344 14393.4697265625 316.86859130859375 5319.97119140625 325.7394714355469 7101.654296875 328.4529724121094 4816.83154296875 328.4990234375 6219.2626953125 328.6361083984375 8221.572265625 328.8332214355469 6253.21533203125 339.81121826171875 14044.525390625 340.941650390625 8373.064453125 341.04632568359375 23165.87109375 341.0892028808594 18752.69921875 341.1382751464844 8486.6064453125 354.2940368652344 15868.4423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677305 PEPMASS=172.007629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677305 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677305 SCANS=120 52.36252212524414 7020.2744140625 56.509796142578125 7867.90283203125 56.51477813720703 6229.8759765625 56.52458572387695 27037.83203125 56.530147552490234 16398.85546875 56.53364944458008 28084.099609375 56.53828430175781 30074.373046875 56.542724609375 40324.01171875 56.54763412475586 26022.83984375 56.55069351196289 17945.203125 56.555381774902344 16802.44140625 56.55733871459961 20972.802734375 56.56090545654297 9531.744140625 56.56338119506836 15084.34375 56.566497802734375 11610.044921875 56.57252502441406 36772.9765625 56.57643508911133 18372.08203125 56.58072280883789 10281.5556640625 56.58525466918945 29489.92578125 56.5892333984375 12513.7197265625 56.59388732910156 14533.5458984375 56.59830856323242 16349.0546875 56.60312271118164 6718.654296875 56.606319427490234 10635.4794921875 56.60799026489258 8998.740234375 56.61115264892578 18017.388671875 56.61507034301758 8099.69921875 56.61992263793945 8947.013671875 56.623626708984375 12422.685546875 56.62771224975586 11308.955078125 56.63605499267578 9501.794921875 56.64855194091797 8668.033203125 63.439090728759766 6035.248046875 67.0189208984375 6764.8369140625 72.19271850585938 7252.07861328125 72.59745025634766 14195.392578125 72.59986114501953 14373.310546875 72.61222076416016 20139.265625 72.61853790283203 25306.677734375 72.62271118164062 12912.2861328125 72.62642669677734 17363.41796875 72.63097381591797 14446.0166015625 72.63325500488281 10876.8017578125 72.63753509521484 17320.859375 72.64575958251953 11458.486328125 72.65281677246094 9640.9072265625 72.65715026855469 15350.6552734375 72.66390228271484 17166.65234375 72.66680145263672 22935.90234375 72.67971801757812 8319.9169921875 72.68567657470703 17908.0234375 72.69710540771484 12628.8984375 72.70506286621094 11324.5185546875 72.71516418457031 11858.572265625 72.7237548828125 9498.4541015625 72.73326110839844 9813.4404296875 72.73627471923828 5796.63232421875 72.76966094970703 6965.857421875 77.75434112548828 6158.20458984375 79.22286987304688 6316.396484375 79.95758056640625 152407.34375 85.11563873291016 22856.396484375 86.00840759277344 6968.39501953125 87.69731140136719 6981.5126953125 88.18738555908203 6797.79345703125 88.5739974975586 7696.2705078125 96.64862060546875 7990.67724609375 96.66569519042969 12246.7373046875 96.6749496459961 19919.072265625 96.68815612792969 14616.57421875 96.6982650756836 15226.435546875 96.70360565185547 8071.36865234375 96.72555541992188 13541.685546875 96.73504638671875 10900.6376953125 96.7438735961914 12548.388671875 96.75298309326172 12595.0732421875 96.75963592529297 8122.91943359375 96.78179168701172 6626.00341796875 96.7867660522461 6945.46240234375 96.79361724853516 12302.3798828125 96.81159973144531 7232.12646484375 96.82056427001953 8813.5556640625 98.3927993774414 6660.0478515625 99.13028717041016 6670.42333984375 102.7251205444336 7219.783203125 108.02363586425781 6230.5595703125 108.02635192871094 5353.46630859375 108.02997589111328 5951.03466796875 108.03411102294922 10982.28515625 108.04582214355469 1640459.125 108.05927276611328 6013.79541015625 108.0615463256836 6327.29345703125 111.78067016601562 6587.29736328125 126.73295593261719 7254.24169921875 131.2712860107422 15671.7255859375 135.00982666015625 10062.8896484375 135.0207061767578 11386.6279296875 135.04197692871094 12225.6357421875 135.08798217773438 12182.51171875 135.0978546142578 11990.0908203125 135.11273193359375 7923.16748046875 135.1275634765625 7981.1845703125 135.1505584716797 11974.15625 135.19989013671875 7182.083984375 141.68075561523438 8369.7373046875 154.6951904296875 6301.775390625 157.46627807617188 11505.5087890625 171.97047424316406 45729.80859375 171.9767303466797 51367.46875 171.9839324951172 50006.0546875 172.00759887695312 7361656.0 172.03135681152344 35998.484375 172.0384979248047 44504.74609375 172.04513549804688 49511.85546875 172.05197143554688 47089.42578125 173.01158142089844 42023.87890625 175.4068145751953 5447.23779296875 184.55201721191406 6216.24365234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677306 PEPMASS=345.022522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677306 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677306 SCANS=122 85.1129150390625 19187.94921875 93.38252258300781 4551.359375 94.82605743408203 4538.6181640625 96.65611267089844 6338.83056640625 96.6636962890625 4982.0029296875 96.680419921875 15433.1103515625 96.68978881835938 8782.8564453125 96.70651245117188 15209.125 96.71430969238281 7494.5625 96.73776245117188 12835.7177734375 96.75360107421875 10898.9775390625 96.768798828125 9389.78125 96.78048706054688 7396.9287109375 96.8076171875 5764.05126953125 96.81509399414062 5902.12353515625 102.93486022949219 4827.2392578125 108.04563903808594 10082.7978515625 109.8180923461914 5050.2080078125 126.42892456054688 4888.8701171875 131.35275268554688 5305.2412109375 132.5294647216797 5045.97412109375 135.01979064941406 8088.7353515625 135.03045654296875 6772.392578125 135.04107666015625 5213.865234375 135.05369567871094 6736.84130859375 135.06614685058594 11903.0556640625 135.07569885253906 6890.38720703125 135.0984344482422 11488.4345703125 135.12844848632812 6612.17236328125 135.14268493652344 7095.29248046875 135.1737823486328 6084.669921875 137.5576171875 6353.8642578125 152.25831604003906 6037.90625 156.59124755859375 4914.2373046875 157.4664306640625 6453.0732421875 160.32986450195312 5493.78369140625 166.4451141357422 7899.96826171875 171.35308837890625 7559.138671875 171.70550537109375 7592.6328125 171.7114715576172 13827.193359375 171.7174530029297 8855.4541015625 171.86849975585938 14540.1396484375 171.87451171875 28391.93359375 171.9090118408203 28910.876953125 171.91561889648438 33024.75 171.9225616455078 39119.9296875 171.92921447753906 29737.53515625 171.93597412109375 45166.8515625 171.9499053955078 43441.07421875 171.9564208984375 55636.62109375 171.96343994140625 70199.671875 171.97007751464844 55480.7109375 171.97718811035156 65143.48828125 171.98391723632812 79126.171875 171.99057006835938 47876.75390625 172.00758361816406 10408501.0 172.0262908935547 35191.5625 172.03076171875 48069.6328125 172.03829956054688 73767.8515625 172.04525756835938 79423.6953125 172.0518798828125 50226.3984375 172.0587615966797 55834.7890625 172.07948303222656 35297.2421875 172.08609008789062 43467.296875 172.09303283691406 35553.3046875 172.09957885742188 32714.423828125 172.13400268554688 23968.74609375 172.1407928466797 16963.970703125 172.1474151611328 25265.095703125 172.66650390625 9195.705078125 179.74349975585938 5150.392578125 190.9689178466797 5201.3935546875 190.99366760253906 6013.0966796875 191.0115509033203 7709.2158203125 191.03016662597656 10652.9384765625 191.0459442138672 11610.26171875 191.10643005371094 56780.55078125 191.1771240234375 10078.85546875 191.22373962402344 8862.1318359375 191.40960693359375 5741.85546875 198.42266845703125 10627.1865234375 199.19078063964844 8720.1572265625 201.71263122558594 10463.6513671875 201.7371063232422 12294.9921875 201.76881408691406 10864.3994140625 201.7940673828125 10837.5947265625 201.82008361816406 7591.4208984375 201.87045288085938 12260.2734375 201.9084930419922 7289.12744140625 201.95327758789062 8114.595703125 205.48866271972656 8598.599609375 243.5270538330078 4708.90625 260.0213317871094 6399.59130859375 260.072021484375 10609.4365234375 271.259765625 20042.40625 273.61187744140625 7361.15771484375 279.24627685546875 6015.75048828125 279.77630615234375 5727.98583984375 279.86126708984375 6911.63818359375 283.86279296875 10368.03125 333.51763916015625 6223.12255859375 333.56622314453125 9845.734375 338.0800476074219 5445.30419921875 339.68731689453125 14652.525390625 340.4506530761719 38035.76171875 354.29827880859375 15088.6171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677307 PEPMASS=367.0047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677307 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677307 SCANS=117 96.6633071899414 7735.12744140625 96.67081451416016 11969.1669921875 96.67803955078125 12169.3037109375 96.69073486328125 10137.623046875 96.71453857421875 6902.4404296875 96.72589874267578 7800.10009765625 96.7444076538086 6900.6943359375 96.75336456298828 8483.7744140625 96.77288055419922 11056.84765625 96.78004455566406 7371.4580078125 96.80144500732422 6194.5361328125 96.80712890625 5916.88134765625 102.72586059570312 6401.7275390625 103.33773040771484 5040.11328125 108.01722717285156 5304.1650390625 116.88245391845703 4417.23388671875 116.884765625 4293.77978515625 118.74496459960938 4510.76513671875 131.27093505859375 9868.2685546875 135.00469970703125 6175.6142578125 135.01918029785156 9953.6953125 135.04075622558594 10507.3876953125 135.04891967773438 4968.00634765625 135.06393432617188 8767.83984375 135.0966796875 7837.80419921875 135.10511779785156 4086.89208984375 135.121826171875 6134.34033203125 135.13136291503906 11476.19921875 135.16468811035156 6239.3955078125 160.3572998046875 4588.0234375 166.43942260742188 8162.57080078125 172.00755310058594 1302080.75 173.60430908203125 5757.6884765625 191.11033630371094 23024.025390625 191.12448120117188 20704.087890625 192.36038208007812 11983.7880859375 198.41970825195312 8098.77587890625 199.19009399414062 13032.896484375 201.64857482910156 5955.2890625 201.67518615722656 8861.9306640625 201.7277374267578 9636.203125 201.75355529785156 13155.521484375 201.7793731689453 5950.76171875 201.80638122558594 8074.8916015625 201.8327178955078 7510.0029296875 201.859375 9773.7001953125 201.88412475585938 8739.8076171875 201.91397094726562 7067.806640625 201.94056701660156 7347.28466796875 202.0272216796875 5921.12890625 205.4824981689453 10458.9697265625 249.74661254882812 6086.3193359375 260.0643615722656 11508.6318359375 271.2590026855469 14859.7265625 273.6107177734375 10208.59375 278.8438415527344 5262.67138671875 283.8635559082031 12303.2705078125 306.04931640625 4686.46533203125 328.1353454589844 6657.833984375 333.4969482421875 5822.95751953125 333.5400085449219 5084.05908203125 336.96136474609375 5260.24169921875 339.6336975097656 5385.99951171875 339.67510986328125 10382.1279296875 340.3348388671875 5849.8935546875 340.4435119628906 24127.330078125 340.5001220703125 8162.07861328125 340.54150390625 6697.54150390625 354.2979736328125 16741.435546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677308 PEPMASS=172.007736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677308 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677308 SCANS=118 50.33253479003906 4408.78515625 54.05160903930664 5643.92236328125 56.52701187133789 5446.755859375 56.530601501464844 4645.6923828125 56.53373336791992 10734.00390625 56.536651611328125 6548.7578125 56.53972244262695 9447.2421875 56.54195785522461 12700.0517578125 56.54576873779297 19518.466796875 56.54945373535156 10993.904296875 56.55303955078125 22165.8515625 56.55785369873047 29162.4296875 56.55970764160156 25520.640625 56.56234359741211 10866.4228515625 56.56498336791992 26153.837890625 56.56785202026367 26306.08203125 56.56998825073242 9518.248046875 56.5728759765625 18678.8515625 56.57845687866211 18686.646484375 56.58161544799805 23051.166015625 56.587100982666016 9233.525390625 56.5895881652832 11543.37890625 56.59311294555664 18274.833984375 56.597145080566406 10954.15625 56.59909439086914 6862.6298828125 56.602970123291016 15259.2509765625 56.60930252075195 20388.986328125 56.61545944213867 15299.9921875 56.62157440185547 17189.14453125 56.628089904785156 12159.021484375 56.63390350341797 14963.6845703125 56.640220642089844 8719.26953125 56.64641189575195 8304.7451171875 56.65256881713867 7320.64111328125 56.65878677368164 7017.96630859375 61.03559494018555 4582.14453125 62.049617767333984 5190.96826171875 63.57018280029297 4619.9072265625 68.32318878173828 5780.03515625 70.02815246582031 4414.92333984375 72.61507415771484 7548.49267578125 72.61883544921875 6033.677734375 72.62432098388672 11087.75390625 72.6287612915039 7567.11767578125 72.63374328613281 7174.47119140625 72.63599395751953 9687.033203125 72.64201354980469 19968.66796875 72.65228271484375 18425.056640625 72.65625762939453 16231.9580078125 72.65972900390625 7149.55908203125 72.66463470458984 7248.71142578125 72.6684799194336 7246.87744140625 72.674072265625 14239.8623046875 72.6844253540039 7965.66015625 72.69189453125 10743.365234375 72.6989517211914 10310.271484375 72.70176696777344 8252.5517578125 72.70894622802734 13277.7939453125 72.7164306640625 9957.6279296875 72.7265396118164 11227.919921875 72.73473358154297 6972.58642578125 72.74488067626953 5960.1904296875 75.6807861328125 6066.18603515625 79.9576644897461 49617.05859375 85.11715698242188 7057.990234375 85.12267303466797 11579.2607421875 85.12739562988281 9548.5478515625 91.91948699951172 5734.291015625 95.05516815185547 4850.05322265625 95.5657958984375 4573.36669921875 96.67990112304688 4818.5244140625 96.70669555664062 11319.7490234375 96.7136001586914 13907.3681640625 96.7278823852539 12063.7255859375 96.73460388183594 7586.56884765625 96.74266052246094 10747.8017578125 96.75037384033203 8993.099609375 96.75572204589844 5727.31201171875 96.76966094970703 9179.0390625 96.78240966796875 8546.0 96.79983520507812 6018.48974609375 96.80953979492188 8195.119140625 96.8272933959961 6226.27197265625 96.83697509765625 8798.8447265625 96.85690307617188 5116.4443359375 106.29444122314453 5162.89501953125 106.63471221923828 5212.6689453125 108.04579162597656 708683.875 111.80535888671875 5867.2666015625 116.88771057128906 5481.43798828125 120.5594482421875 5561.89208984375 126.09425354003906 5910.85107421875 126.9639663696289 5480.5458984375 131.2710418701172 9010.15625 135.05690002441406 7290.7490234375 135.06942749023438 11554.1650390625 135.08255004882812 7217.1279296875 135.091796875 6259.23779296875 135.11598205566406 12056.6328125 135.16683959960938 7836.53271484375 135.18272399902344 9299.380859375 135.21434020996094 5899.11376953125 142.34352111816406 4825.52734375 166.4228057861328 5813.32861328125 168.89027404785156 5764.18408203125 172.007568359375 95237.5 173.010498046875 6635.05517578125 173.60702514648438 6749.29736328125 176.58384704589844 5070.79638671875 182.0412139892578 6195.34619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677309 PEPMASS=345.022644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677309 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677309 SCANS=126 84.31822967529297 4440.91357421875 85.11451721191406 6475.13134765625 85.12247467041016 14339.599609375 92.23062133789062 5161.4873046875 95.2577896118164 5788.38916015625 96.63352966308594 5301.23291015625 96.70609283447266 5940.61181640625 96.71704864501953 12103.75 96.72366333007812 17681.494140625 96.73279571533203 8987.6650390625 96.73751831054688 7619.740234375 96.75647735595703 8588.5107421875 96.77125549316406 10039.005859375 96.82020568847656 13152.541015625 96.83462524414062 7700.65576171875 96.84749603271484 10235.84375 98.68006896972656 4600.23828125 100.2471694946289 4925.0751953125 106.5582275390625 4529.50927734375 108.04582214355469 16278.787109375 111.80711364746094 4771.70068359375 111.91989135742188 5041.55615234375 126.49136352539062 4852.88037109375 131.271484375 10108.140625 135.08453369140625 10970.51171875 135.09609985351562 6913.65380859375 135.10586547851562 7053.97705078125 135.13014221191406 10750.234375 135.1446075439453 5861.080078125 135.16590881347656 6511.7060546875 135.1858367919922 5054.412109375 135.22634887695312 6231.14501953125 135.2423553466797 11132.1708984375 140.7610321044922 4701.35693359375 148.1449737548828 5112.14501953125 157.4667510986328 7996.6484375 166.42112731933594 5648.228515625 170.7406005859375 4990.29150390625 171.7323455810547 9545.9091796875 171.7383575439453 14888.8125 171.75942993164062 10334.6474609375 171.7657470703125 16698.0078125 171.8477783203125 22695.232421875 171.85501098632812 14648.736328125 171.86105346679688 33114.01171875 171.86761474609375 17893.685546875 171.88845825195312 21394.556640625 171.8950958251953 30884.703125 171.9497528076172 49891.0703125 171.95651245117188 62383.1640625 171.96343994140625 68436.703125 171.9701385498047 76535.875 171.97695922851562 77877.9453125 171.9915313720703 37843.046875 172.00755310058594 11567345.0 172.03146362304688 79567.4921875 172.038330078125 77860.8125 172.04522705078125 74055.171875 172.052001953125 66679.3515625 172.05880737304688 59229.7265625 172.0725555419922 47583.18359375 172.07923889160156 48371.015625 172.14761352539062 28293.43359375 172.1548309326172 14406.666015625 172.16102600097656 28343.21875 172.1956329345703 12541.6669921875 172.2019805908203 19856.8046875 172.66136169433594 15466.390625 192.3631134033203 7949.77880859375 198.41891479492188 10318.82421875 199.18760681152344 9549.0537109375 201.76864624023438 9713.0712890625 201.79026794433594 12324.912109375 201.807373046875 6093.4677734375 201.8544158935547 13153.423828125 201.9067840576172 9090.9169921875 201.95399475097656 12046.0830078125 202.0394744873047 8929.6884765625 202.12301635742188 5957.9365234375 205.4585418701172 11099.4560546875 219.95945739746094 5393.900390625 224.25680541992188 4415.7158203125 240.79873657226562 5830.5712890625 260.033935546875 13499.552734375 270.3921203613281 5190.51025390625 271.2608337402344 17570.365234375 272.94525146484375 5123.72021484375 273.6120300292969 7653.6240234375 278.57769775390625 5326.2421875 279.7611999511719 5310.3203125 283.86383056640625 15476.1689453125 333.52789306640625 5259.498046875 333.6623840332031 6182.54248046875 333.691650390625 5931.36669921875 333.86810302734375 5683.8427734375 339.63348388671875 14607.376953125 339.7245788574219 5534.4833984375 340.4266052246094 7196.892578125 340.4884033203125 33545.359375 354.2997131347656 15896.2412109375 359.04376220703125 6742.54052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677310 PEPMASS=367.004395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677310 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677310 SCANS=123 94.48072052001953 4784.115234375 96.69829559326172 5417.47314453125 96.70970916748047 5577.0009765625 96.72074890136719 18278.658203125 96.7352523803711 12825.5078125 96.76100158691406 7963.77490234375 96.76958465576172 12356.849609375 96.78382873535156 9659.392578125 96.79478454589844 6460.4677734375 96.80647277832031 9210.728515625 96.8116455078125 6575.7001953125 96.8222885131836 8794.9033203125 96.83352661132812 7936.5078125 96.84075164794922 4900.93359375 96.84962463378906 7943.59765625 96.8756103515625 6608.9931640625 96.8875961303711 5272.48583984375 96.92169189453125 4157.6123046875 102.7236099243164 5722.95068359375 131.27041625976562 6152.78466796875 135.05148315429688 6415.3916015625 135.07496643066406 5551.6416015625 135.0882110595703 8975.48046875 135.1019287109375 7087.38134765625 135.11013793945312 7113.95361328125 135.1336669921875 12494.7705078125 135.14698791503906 7993.84130859375 135.16131591796875 5697.1396484375 135.18215942382812 8331.474609375 135.19918823242188 8040.22705078125 135.24423217773438 5643.345703125 152.48300170898438 5957.6806640625 157.46282958984375 5309.1025390625 163.36863708496094 6334.0576171875 166.4167938232422 7746.07861328125 167.7777099609375 5166.2333984375 171.0810546875 5514.72607421875 172.00753784179688 439029.28125 183.19058227539062 4991.97412109375 185.97952270507812 4979.716796875 188.39466857910156 4919.22021484375 191.09620666503906 20752.2578125 191.11563110351562 20767.994140625 192.36007690429688 8690.0283203125 198.41990661621094 8785.7236328125 199.1864471435547 7102.60693359375 201.77667236328125 10259.40625 201.79515075683594 11812.7900390625 201.8145751953125 7054.32763671875 201.85816955566406 14389.9462890625 201.8838653564453 10461.4609375 201.90130615234375 7119.83642578125 201.9541473388672 9795.259765625 201.98065185546875 10107.7744140625 202.00918579101562 5150.9921875 202.03866577148438 9371.962890625 202.0635528564453 8143.9833984375 202.12196350097656 6221.8447265625 205.4537353515625 5854.57080078125 225.17282104492188 4915.17919921875 249.71571350097656 5228.54931640625 250.92715454101562 5967.18701171875 260.0274658203125 11463.7939453125 271.2575378417969 14320.154296875 279.11468505859375 5263.837890625 279.63580322265625 4825.197265625 279.7270202636719 6307.2890625 283.86370849609375 11104.8037109375 296.773681640625 4776.86767578125 333.64373779296875 6252.6064453125 333.7159118652344 6971.7138671875 333.89111328125 5293.60791015625 334.0201721191406 6960.65771484375 339.6240234375 14102.5810546875 340.4921875 35102.1796875 349.83123779296875 5408.07080078125 354.2975769042969 16556.302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677311 PEPMASS=172.007782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677311 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677311 SCANS=121 56.51481246948242 12017.8046875 56.518455505371094 9153.3623046875 56.519718170166016 9327.330078125 56.52378845214844 24055.99609375 56.527122497558594 20628.6484375 56.530120849609375 14339.91015625 56.533260345458984 9899.431640625 56.53604507446289 30455.81640625 56.542869567871094 17833.525390625 56.54536819458008 24874.46875 56.549991607666016 16560.40625 56.552467346191406 13773.0322265625 56.55518341064453 24066.951171875 56.55806350708008 14098.8095703125 56.56301498413086 19530.2578125 56.56731414794922 14542.1884765625 56.569801330566406 15708.4267578125 56.57645797729492 11293.962890625 56.58037185668945 14611.56640625 56.583587646484375 16464.95703125 56.590641021728516 5370.6552734375 56.59294509887695 11361.5751953125 56.595733642578125 15479.017578125 56.60310363769531 6733.099609375 56.605289459228516 8040.17041015625 56.60749816894531 12203.4052734375 56.61015701293945 7116.98486328125 56.61553955078125 7560.4072265625 56.61978530883789 8134.8837890625 56.622623443603516 7788.2099609375 56.64730453491211 5345.17578125 61.627620697021484 4683.76953125 64.6160888671875 4975.23388671875 65.13878631591797 6417.44287109375 71.44355010986328 5526.89306640625 72.59630584716797 9032.044921875 72.60091400146484 10536.2275390625 72.60606384277344 7298.3115234375 72.60986328125 4757.7001953125 72.6175308227539 20760.50390625 72.6275405883789 19403.939453125 72.63370513916016 10998.890625 72.64131927490234 18109.875 72.64450073242188 11524.0087890625 72.65312194824219 14227.3984375 72.66002655029297 6118.681640625 72.66462707519531 12188.779296875 72.67314910888672 9151.486328125 72.6774673461914 6899.14599609375 72.6830825805664 12952.779296875 72.69448852539062 7750.6005859375 72.70054626464844 10754.9609375 72.71220397949219 5240.8955078125 72.71794891357422 5642.82080078125 72.7387924194336 5137.41162109375 73.40399169921875 4192.4912109375 79.95755767822266 121228.046875 81.35812377929688 4906.4248046875 85.12480926513672 12718.5634765625 85.13184356689453 6147.60302734375 85.13948059082031 6895.84033203125 92.5630874633789 5049.4794921875 96.64915466308594 6871.17138671875 96.66727447509766 4878.408203125 96.67460632324219 12594.34375 96.6898193359375 12408.4130859375 96.7024154663086 10890.5029296875 96.7109603881836 14363.14453125 96.71636962890625 7228.0302734375 96.72935485839844 10981.1513671875 96.74773406982422 10716.3076171875 96.76583099365234 6584.58642578125 96.77473449707031 9596.0615234375 96.80440521240234 5700.23193359375 96.81990814208984 6716.8564453125 96.82890319824219 4927.1689453125 108.04586029052734 1320857.375 108.05465698242188 4695.24072265625 108.06053924560547 5875.837890625 108.06461334228516 7044.66552734375 111.48075866699219 5366.34716796875 112.172607421875 5254.1962890625 116.17101287841797 4108.3125 117.49225616455078 4411.81396484375 121.53106689453125 5374.66455078125 131.2711181640625 7529.33740234375 132.4060821533203 4879.38037109375 135.0195770263672 8558.6982421875 135.02842712402344 7478.85546875 135.0615692138672 9070.0166015625 135.07273864746094 11658.970703125 135.10003662109375 8950.7138671875 135.11920166015625 8216.28125 135.14361572265625 4594.00537109375 137.5357666015625 4932.15625 157.46656799316406 8091.81005859375 162.91943359375 5382.865234375 166.42306518554688 7853.1455078125 171.35791015625 8829.423828125 171.9774169921875 33285.74609375 171.98373413085938 52274.8359375 171.99044799804688 27459.01171875 172.0076446533203 6539640.0 172.02601623535156 12818.8603515625 172.0316925048828 24222.5234375 172.0382080078125 56266.20703125 172.0452117919922 43310.21484375 172.0520782470703 28734.427734375 172.0587615966797 41290.34375 172.0655517578125 26022.193359375 172.08642578125 16927.314453125 172.09292602539062 27681.58984375 172.0996551513672 14903.7880859375 172.10646057128906 22100.564453125 172.12045288085938 19342.826171875 172.12722778320312 8295.0966796875 172.1336669921875 18867.958984375 172.8310089111328 11820.955078125 173.01145935058594 63837.23046875 184.81954956054688 5687.41650390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677312 PEPMASS=345.022614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677312 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677312 SCANS=129 80.9267349243164 5295.01513671875 85.12167358398438 6971.54296875 85.12899780273438 16744.099609375 87.79562377929688 6958.54345703125 87.86312866210938 4915.1982421875 96.65149688720703 4640.4814453125 96.67191314697266 9888.2177734375 96.67692565917969 14434.5654296875 96.68729400634766 8706.64453125 96.69349670410156 7896.86962890625 96.7007064819336 18552.53125 96.7095947265625 4802.75537109375 96.73311614990234 10005.8994140625 96.7455062866211 9208.291015625 96.7659683227539 11668.564453125 96.77271270751953 4533.18701171875 96.79415893554688 12322.607421875 96.80879974365234 7314.17333984375 102.72535705566406 8249.544921875 103.63739013671875 5968.0107421875 108.0455322265625 8841.5771484375 120.98784637451172 5065.15283203125 122.18575286865234 5642.97998046875 131.2708740234375 11883.4951171875 134.91534423828125 4893.0888671875 135.013916015625 7527.37255859375 135.04251098632812 7083.51611328125 135.05882263183594 12212.8359375 135.08702087402344 6666.43896484375 135.10189819335938 8594.419921875 135.1272735595703 6918.49462890625 135.16311645507812 8603.7431640625 135.17308044433594 6138.8125 137.5393829345703 8334.1474609375 145.13873291015625 5068.802734375 159.8579559326172 4870.69287109375 166.42501831054688 6605.72265625 171.82061767578125 17281.654296875 171.82711791992188 11058.5244140625 171.8335723876953 19410.501953125 171.92254638671875 25991.3046875 171.92918395996094 36692.7578125 171.94302368164062 38764.44140625 171.94964599609375 49627.28125 171.9635467529297 58321.48828125 171.9701690673828 64010.41796875 171.97695922851562 61151.00390625 171.9837646484375 65425.89453125 171.99195861816406 31424.693359375 172.007568359375 9954007.0 172.03143310546875 55757.98828125 172.03855895996094 72303.3203125 172.04502868652344 66521.453125 172.05194091796875 57170.10546875 190.63168334960938 5682.6826171875 192.36117553710938 10086.1201171875 198.41355895996094 8388.349609375 199.17672729492188 14313.26953125 201.7021942138672 8234.6962890625 201.71823120117188 7004.4404296875 201.74240112304688 13357.0390625 201.7986602783203 7644.57373046875 201.86477661132812 12947.1787109375 201.90792846679688 9012.7763671875 201.9470672607422 8572.626953125 201.99514770507812 6391.94140625 205.4571990966797 9572.9931640625 210.87413024902344 5038.20654296875 249.96368408203125 6957.41796875 260.0358581542969 11703.0107421875 271.2584533691406 17086.5390625 279.1046142578125 5332.88671875 279.7171630859375 8952.01171875 280.6542053222656 5659.0966796875 283.86383056640625 17403.826171875 322.0354919433594 5209.06787109375 331.9249267578125 5206.62353515625 333.4918518066406 5769.00439453125 333.5863952636719 5934.43359375 333.7027587890625 5999.10595703125 339.6371765136719 15317.857421875 340.4615478515625 10636.3759765625 340.51495361328125 35581.63671875 340.5691833496094 7728.880859375 354.2974853515625 18266.634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677313 PEPMASS=367.004395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_aminobenzene_sulfonide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_aminobenzene_sulfonide [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC(=C1)S(=O)(=O)O)N INCHI=InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZAJAQTYSTDTMCU-UHFFFAOYSA-N PUBMED=8474.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677313 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677313 SCANS=137 94.67057800292969 5411.92724609375 96.66366577148438 6807.0732421875 96.68158721923828 11214.0205078125 96.69086456298828 14769.572265625 96.70069885253906 6983.3623046875 96.71963500976562 8571.61328125 96.7265396118164 9560.7490234375 96.74359130859375 8278.6220703125 96.75837707519531 8748.7392578125 96.77095794677734 8035.73681640625 96.78675842285156 11552.0625 96.81478118896484 9466.26953125 96.8262710571289 5778.96533203125 96.84207916259766 5868.072265625 96.86762237548828 5449.57568359375 102.72601318359375 6239.26416015625 131.27127075195312 11589.2412109375 135.03768920898438 10042.8359375 135.07508850097656 8723.1533203125 135.086181640625 8343.9990234375 135.09848022460938 7210.95458984375 135.13563537597656 8982.0556640625 135.18209838867188 6208.458984375 137.42416381835938 4986.78955078125 147.85751342773438 5661.3095703125 157.46563720703125 8378.5986328125 166.42166137695312 7722.1689453125 172.007568359375 682221.4375 192.36373901367188 7394.94775390625 198.40859985351562 8801.2158203125 199.1786651611328 14469.521484375 201.68899536132812 7230.95361328125 201.71133422851562 9712.2294921875 201.77418518066406 12678.7587890625 201.8326416015625 8266.748046875 201.8546600341797 6907.15380859375 201.88099670410156 12087.458984375 201.9148712158203 7285.0048828125 201.93795776367188 7215.27197265625 201.96754455566406 5740.34423828125 205.45912170410156 8685.2607421875 214.33056640625 5701.01171875 247.23175048828125 6405.9384765625 249.68045043945312 5092.7587890625 260.032470703125 9754.3076171875 271.2605895996094 14782.1005859375 273.6119384765625 8891.34375 278.5757141113281 5904.4052734375 279.38153076171875 6570.01611328125 279.7632141113281 5873.77978515625 280.0308837890625 5428.93505859375 280.9015808105469 5361.28271484375 283.8641357421875 11889.7421875 333.51800537109375 9432.7490234375 333.5709228515625 6405.0029296875 336.8680114746094 4955.63720703125 339.63720703125 14278.0302734375 340.37884521484375 6282.97412109375 340.49212646484375 35083.78125 351.57720947265625 5593.58837890625 354.2986755371094 16899.947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677314 PEPMASS=223.072678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677314 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677314 SCANS=139 56.16007995605469 5928.7314453125 56.16313171386719 6900.427734375 56.168907165527344 16712.181640625 56.17513656616211 16944.365234375 56.17691421508789 15355.787109375 56.18152618408203 26794.375 56.18683624267578 32625.658203125 56.18906021118164 31117.9296875 56.19183349609375 15872.8857421875 56.194000244140625 20842.71484375 56.19837951660156 17922.376953125 56.2041130065918 20931.279296875 56.207454681396484 21241.333984375 56.209747314453125 20431.296875 56.211387634277344 24080.33984375 56.22252655029297 17081.1640625 56.22624206542969 11239.8603515625 56.2320442199707 23040.32421875 56.235050201416016 8458.298828125 56.236148834228516 7741.8525390625 56.23893737792969 12574.548828125 56.244361877441406 19594.974609375 56.24882125854492 9337.4091796875 56.25101852416992 11053.57421875 56.25652313232422 17626.9375 56.26107406616211 8338.9228515625 56.26325225830078 5247.66796875 56.2688102722168 11322.5703125 56.27349853515625 5411.92333984375 56.27572250366211 5449.2734375 56.2806510925293 6642.02392578125 56.29331970214844 5630.2705078125 56.29442596435547 5561.0009765625 61.60436248779297 4277.736328125 72.00942993164062 35835.57421875 72.14378356933594 7431.35009765625 72.15127563476562 8576.30859375 72.1573715209961 11578.3818359375 72.16250610351562 12935.8017578125 72.16549682617188 14524.95703125 72.16870880126953 25855.3828125 72.17584991455078 9866.515625 72.18286895751953 8534.0830078125 72.18660736083984 12475.8662109375 72.1903076171875 15056.6875 72.1944808959961 7911.62890625 72.198974609375 12819.3134765625 72.20427703857422 6255.65234375 72.2135009765625 11076.3984375 72.21747589111328 7832.41845703125 72.22269439697266 6493.98388671875 72.22672271728516 6399.92724609375 72.2314682006836 10818.5322265625 72.23758697509766 6770.65771484375 72.2484359741211 11827.3603515625 72.26750183105469 7794.08837890625 72.27664947509766 4517.396484375 72.28504180908203 4614.46533203125 73.92678833007812 5023.14697265625 79.3821029663086 4888.70849609375 85.22577667236328 11629.0693359375 85.23082733154297 10578.0390625 85.2435302734375 7715.29833984375 96.05902862548828 7012.23388671875 96.06633758544922 9803.1083984375 96.07767486572266 18186.998046875 96.09335327148438 11002.22265625 96.10455322265625 10167.7841796875 96.10981750488281 10550.4248046875 96.1164779663086 8691.7607421875 96.12451171875 8884.1904296875 96.1331787109375 6099.28857421875 96.13887023925781 5910.29345703125 96.14482116699219 4507.94287109375 96.15272521972656 5542.6806640625 96.16595458984375 10368.6689453125 96.1754379272461 6086.5712890625 96.1938705444336 5939.85107421875 96.20013427734375 4521.9296875 96.22035217285156 7194.81298828125 96.22856903076172 5564.5224609375 107.03559875488281 5041.041015625 108.04570007324219 80161.2734375 108.9383316040039 5219.802734375 109.88172912597656 4874.00830078125 121.29222106933594 4625.80126953125 128.91419982910156 4450.21728515625 131.2714385986328 7393.447265625 134.18038940429688 10556.8251953125 134.20582580566406 6917.4765625 134.2257843017578 11227.6923828125 134.25869750976562 6351.40234375 134.28219604492188 13761.3447265625 134.29324340820312 5099.21240234375 134.30291748046875 7665.9921875 134.32757568359375 8447.6025390625 137.41632080078125 9259.38671875 144.04574584960938 30874.482421875 147.03085327148438 8210.1806640625 153.4637908935547 5342.8974609375 160.03976440429688 15751.0615234375 162.0561981201172 513976.5625 166.244384765625 5846.43310546875 171.99411010742188 4946.75439453125 173.29058837890625 5399.78564453125 188.03549194335938 346419.75 188.6001434326172 5373.17041015625 192.3626251220703 12363.6708984375 198.5181121826172 7351.24267578125 199.2785186767578 10704.1572265625 200.41729736328125 8538.9580078125 200.44082641601562 9594.4423828125 200.46734619140625 5921.603515625 200.4856719970703 6189.46044921875 200.49896240234375 11549.1650390625 200.5267791748047 8714.86328125 200.5611114501953 7408.89501953125 200.60589599609375 14746.767578125 200.64349365234375 8028.91357421875 200.68675231933594 9187.4462890625 200.7719268798828 5028.96923828125 204.98794555664062 6576.7470703125 204.99371337890625 4475.4794921875 205.0620880126953 1350138.0 205.7925262451172 10935.6396484375 205.8006134033203 13509.9541015625 205.8370819091797 11793.140625 205.84552001953125 16273.4990234375 205.8551483154297 10636.697265625 205.86331176757812 16799.330078125 205.8738555908203 10147.6806640625 205.88111877441406 17900.775390625 205.89047241210938 17031.306640625 205.89910888671875 19693.451171875 205.90945434570312 15267.36328125 205.916748046875 24872.869140625 205.9263153076172 23367.333984375 205.93508911132812 21656.701171875 205.94384765625 26654.376953125 205.95347595214844 24892.603515625 205.96151733398438 37436.62890625 205.9711456298828 30479.1328125 205.9796600341797 39149.25 205.9888153076172 40330.828125 205.997802734375 44147.62109375 206.00619506835938 56850.5625 206.01553344726562 35471.53515625 206.04592895507812 7573587.5 206.07781982421875 50924.24609375 206.08726501464844 43709.76953125 206.09603881835938 43394.453125 206.1045379638672 47733.49609375 206.1141815185547 33156.0703125 206.12245178222656 37172.0859375 206.1321563720703 25834.681640625 206.14039611816406 29614.9921875 206.1498565673828 23405.6953125 206.1582794189453 26411.87109375 206.1766815185547 18285.6328125 206.18516540527344 20730.763671875 206.2038116455078 13600.541015625 206.21209716796875 16594.40234375 206.22085571289062 18381.361328125 206.23919677734375 12802.70703125 206.24774169921875 15312.1376953125 206.3029327392578 6837.82666015625 206.31039428710938 11444.0927734375 206.3666229248047 4716.2880859375 206.37286376953125 9137.4267578125 224.32681274414062 5527.4208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677315 PEPMASS=447.152618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677315 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677315 SCANS=163 114.23719787597656 4597.41455078125 115.66549682617188 5259.943359375 115.76484680175781 4817.10498046875 116.01808166503906 4449.5029296875 116.99088287353516 5762.482421875 131.2707977294922 9300.037109375 134.06126403808594 23106.978515625 134.14788818359375 6227.966796875 134.16030883789062 12740.365234375 134.20819091796875 11835.734375 134.22454833984375 5822.4951171875 134.2419891357422 5369.8115234375 134.27243041992188 8245.841796875 134.31866455078125 7648.50634765625 144.0454864501953 82883.3125 147.03274536132812 82539.25 160.0399169921875 24497.12890625 162.0559844970703 391844.65625 162.07382202148438 6193.521484375 170.94854736328125 5243.5029296875 172.56480407714844 5010.44970703125 174.79908752441406 4955.92333984375 188.03517150878906 214025.03125 192.36184692382812 10497.5732421875 198.51527404785156 7023.78515625 199.27964782714844 10840.8505859375 200.39202880859375 15032.388671875 200.43365478515625 6645.6044921875 200.47622680664062 15896.95703125 200.51007080078125 6030.3740234375 200.54164123535156 6924.59130859375 200.54867553710938 6505.00732421875 200.57383728027344 11257.1328125 200.59735107421875 8554.1982421875 200.6292724609375 5764.0439453125 200.6554412841797 11425.099609375 200.70899963378906 5801.666015625 200.74468994140625 5850.5546875 200.76394653320312 4356.3544921875 205.06178283691406 212154.21875 205.2675018310547 8330.0234375 206.0457305908203 1197404.25 206.13075256347656 8000.25146484375 222.98818969726562 13620.0498046875 222.99774169921875 18235.349609375 223.0082244873047 17206.716796875 223.01791381835938 20417.275390625 223.0299530029297 17139.0234375 223.03744506835938 24460.15234375 223.07232666015625 3466169.0 223.1087646484375 17341.12890625 223.11915588378906 19291.873046875 223.1282958984375 24454.9609375 223.13917541503906 16315.4892578125 223.14906311035156 15196.814453125 223.1588134765625 14738.2255859375 223.16943359375 11485.41015625 223.1788787841797 12714.568359375 223.21078491210938 6857.26904296875 223.21926879882812 9755.5166015625 226.35147094726562 4417.8232421875 259.79052734375 9440.087890625 271.26153564453125 12694.79296875 273.6083068847656 11268.576171875 277.5312805175781 4719.06640625 279.7264404296875 5728.45556640625 279.9361267089844 6927.57861328125 280.4444580078125 5526.85498046875 283.8616638183594 15732.1943359375 286.2223815917969 5514.04345703125 315.40625 5938.103515625 331.3974304199219 7204.08837890625 339.3223571777344 9460.4931640625 340.9241027832031 38455.27734375 354.29937744140625 14798.6708984375 419.54034423828125 5965.8701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677316 PEPMASS=469.134583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677316 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677316 SCANS=146 131.27110290527344 8727.6279296875 133.28981018066406 4513.15234375 134.20272827148438 6979.60693359375 134.21713256835938 15988.9345703125 134.23558044433594 12189.5927734375 134.26231384277344 8973.537109375 134.29458618164062 7609.5517578125 134.30313110351562 10923.6767578125 134.3121337890625 4574.6376953125 134.3247833251953 6510.8037109375 134.336181640625 6152.4140625 134.3478240966797 6132.60595703125 137.4148712158203 7007.14013671875 157.46620178222656 8776.23046875 166.27401733398438 9191.7216796875 173.6052703857422 6802.06396484375 192.3618927001953 12070.8359375 198.5144805908203 6413.6953125 199.2782440185547 13112.9130859375 200.45008850097656 8227.6044921875 200.47775268554688 11575.326171875 200.5102081298828 9681.9931640625 200.55917358398438 13216.6494140625 200.6339569091797 11359.078125 200.6528778076172 6491.6845703125 200.67420959472656 8229.3212890625 200.7115478515625 6331.48876953125 200.73553466796875 8175.70654296875 205.2779998779297 9294.5703125 228.02906799316406 7052.6240234375 245.0545654296875 37374.5625 254.40943908691406 5901.18505859375 259.80328369140625 7698.537109375 271.2607116699219 16051.6337890625 279.1964111328125 5205.8310546875 279.5605773925781 5945.45166015625 279.8271484375 5240.5029296875 283.8635559082031 10934.630859375 331.54815673828125 6662.3603515625 339.33587646484375 13091.3837890625 340.8997497558594 35009.74609375 341.0081787109375 6872.66259765625 354.296875 15903.498046875 410.8988952636719 6609.8623046875 435.0797119140625 11073.3212890625 452.107421875 143941.890625 461.8683166503906 8253.50390625 470.1822204589844 4919.701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677317 PEPMASS=223.072678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677317 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677317 SCANS=140 50.204750061035156 5508.263671875 56.16963195800781 6956.23779296875 56.17867660522461 7703.68701171875 56.18172836303711 10474.015625 56.192073822021484 30029.05859375 56.1995849609375 13182.5439453125 56.20414733886719 30060.447265625 56.20984649658203 19829.54296875 56.21401596069336 22664.994140625 56.21799087524414 27993.115234375 56.227046966552734 11897.37109375 56.229576110839844 19114.279296875 56.23151397705078 18460.24609375 56.23358917236328 17270.978515625 56.236175537109375 5707.69287109375 56.239036560058594 14933.29296875 56.241947174072266 18850.01171875 56.24668884277344 9281.63671875 56.251731872558594 14318.9150390625 56.2577018737793 5937.9638671875 56.259307861328125 9507.8310546875 56.264808654785156 17061.943359375 56.26966857910156 13456.2998046875 56.2767333984375 13747.7861328125 56.281898498535156 9641.3896484375 56.28896713256836 7996.66796875 56.29367446899414 9678.96875 56.30147171020508 6854.5498046875 67.94051361083984 4702.95654296875 72.00939178466797 43420.08984375 72.16844940185547 12054.8115234375 72.1735610961914 14227.466796875 72.18183898925781 6194.25537109375 72.1877212524414 22423.23828125 72.19126892089844 19558.080078125 72.20076751708984 11569.013671875 72.21151733398438 6640.7099609375 72.21656799316406 8330.7509765625 72.22004699707031 15076.2958984375 72.22493743896484 17959.533203125 72.23851013183594 7421.5244140625 72.24188995361328 13015.619140625 72.25883483886719 17131.96484375 72.2641372680664 9255.57421875 72.2763671875 9531.3798828125 72.28153228759766 5428.42529296875 72.29393768310547 7424.0068359375 72.31214141845703 5425.25244140625 73.04534912109375 4737.07275390625 76.88816833496094 4211.54833984375 78.98722839355469 6506.3603515625 85.2139663696289 6478.7626953125 85.22259521484375 11451.720703125 85.23432922363281 6992.1435546875 90.19738006591797 5600.92529296875 96.07764434814453 10868.3076171875 96.0832290649414 8136.7568359375 96.1019515991211 9700.6640625 96.1070785522461 17098.513671875 96.11629486083984 7981.88232421875 96.13009643554688 7211.90966796875 96.14714050292969 11418.328125 96.15960693359375 9512.642578125 96.18419647216797 9239.5478515625 96.18988800048828 8058.13330078125 96.21085357666016 11074.5869140625 96.23196411132812 6060.77392578125 96.23806762695312 11236.1669921875 108.0456771850586 66077.8515625 113.0868911743164 5761.08984375 114.02090454101562 5529.17822265625 119.11788177490234 4871.8466796875 120.75286865234375 4983.7822265625 127.97743225097656 5407.95654296875 131.2715301513672 8055.03759765625 134.22157287597656 12382.744140625 134.22923278808594 10748.7197265625 134.28103637695312 9336.1044921875 134.3108673095703 8439.689453125 134.32679748535156 5163.162109375 134.34690856933594 4901.3056640625 134.370849609375 6297.2265625 134.38644409179688 5566.5830078125 144.0457000732422 35986.1953125 145.42807006835938 4547.01513671875 160.04058837890625 15308.736328125 162.05618286132812 524786.5625 163.4796142578125 5583.61474609375 166.27076721191406 5614.66845703125 178.59776306152344 4785.0849609375 181.028564453125 6276.3125 188.0355224609375 353004.5 192.36097717285156 9185.2109375 198.51834106445312 8100.51806640625 199.27584838867188 11363.0361328125 200.49307250976562 14697.6376953125 200.57818603515625 17410.296875 200.645263671875 8839.716796875 200.66522216796875 7038.3681640625 200.68548583984375 6379.1630859375 200.72760009765625 8269.3798828125 200.75071716308594 7150.68115234375 200.7666015625 5930.0224609375 200.8324432373047 6143.4462890625 205.0620574951172 1338412.375 205.18731689453125 9572.408203125 205.2675323486328 7720.78271484375 205.27828979492188 6760.06787109375 205.748046875 7284.833984375 205.7560272216797 12378.6083984375 205.76673889160156 5712.53515625 205.77381896972656 10616.5205078125 205.78524780273438 6342.59130859375 205.7917022705078 11292.9345703125 205.820068359375 8529.552734375 205.8275909423828 12142.1201171875 205.84628295898438 10484.7255859375 205.85464477539062 14587.330078125 205.87290954589844 12554.583984375 205.88168334960938 15394.400390625 205.89027404785156 16466.548828125 205.89920043945312 19166.9765625 205.91844177246094 16760.154296875 205.9254913330078 27715.23828125 205.93557739257812 19724.56640625 205.94390869140625 25081.068359375 205.9539337158203 23759.7578125 205.96153259277344 41709.17578125 205.9712677001953 27182.43359375 205.97952270507812 40375.5390625 205.9888153076172 39200.55859375 205.9977264404297 43932.98046875 206.00645446777344 49638.12109375 206.01524353027344 42984.10546875 206.04591369628906 7439516.5 206.07850646972656 39824.98046875 206.0869140625 49942.3671875 206.0960693359375 41083.40625 206.10459899902344 44197.75 206.1141815185547 32765.5546875 206.12240600585938 38651.953125 206.13235473632812 25179.08203125 206.14028930664062 29447.595703125 206.14962768554688 24851.392578125 206.1584930419922 22386.421875 206.16744995117188 22113.84765625 206.17654418945312 20069.591796875 206.18511962890625 19228.76953125 206.1947021484375 14782.33203125 206.2030487060547 17343.330078125 206.221435546875 13055.6728515625 206.2300262451172 14545.24609375 206.2487030029297 9652.173828125 206.2567901611328 12291.9150390625 206.30291748046875 7057.94580078125 206.3102569580078 12129.0283203125 206.35577392578125 8294.9228515625 206.36386108398438 8651.0947265625 225.5247802734375 5479.63623046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677318 PEPMASS=447.152283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677318 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677318 SCANS=141 120.1585464477539 5375.90673828125 120.4410629272461 4967.6787109375 123.48624420166016 4558.466796875 126.94404602050781 4046.732177734375 131.02243041992188 6189.26416015625 131.2713623046875 7137.36083984375 132.5376434326172 4667.7666015625 134.15689086914062 7901.04248046875 134.20310974121094 13105.619140625 134.23658752441406 8904.33984375 134.2587890625 10226.2822265625 134.27276611328125 8433.630859375 134.31695556640625 7766.01806640625 134.35012817382812 4450.49609375 134.3589324951172 5441.6416015625 137.4070281982422 5661.9638671875 161.10272216796875 4294.20166015625 162.05569458007812 15594.5595703125 166.26515197753906 7053.74951171875 188.03573608398438 5741.72607421875 192.36099243164062 6799.1875 198.5202178955078 9041.916015625 199.27713012695312 10437.4501953125 200.40223693847656 6353.0849609375 200.4230499267578 9689.1767578125 200.4416046142578 10092.119140625 200.4630889892578 13669.220703125 200.52284240722656 13013.6044921875 200.5879669189453 13843.98046875 200.67047119140625 11834.66796875 200.7155303955078 6184.001953125 205.06199645996094 11510.1962890625 205.26263427734375 6875.193359375 206.04574584960938 46318.3828125 215.19725036621094 5441.09375 218.67738342285156 4783.0947265625 223.0724334716797 170999.0 241.7281036376953 5386.9345703125 271.2611999511719 16060.15625 273.60992431640625 9046.7138671875 278.7537536621094 5381.89990234375 279.7593078613281 6249.724609375 282.712890625 5180.20849609375 283.86376953125 14200.49609375 331.60711669921875 6985.6044921875 339.3157043457031 14002.724609375 340.9084167480469 30300.439453125 341.0105285644531 5336.88427734375 354.3011474609375 15436.0234375 410.9009704589844 8246.3896484375 440.7858581542969 5906.33349609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677319 PEPMASS=469.134308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677319 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677319 SCANS=143 116.38876342773438 5790.48828125 118.74925994873047 4829.1630859375 125.18392944335938 4590.46923828125 131.2710418701172 9863.998046875 134.183837890625 12275.5693359375 134.19606018066406 7022.90478515625 134.2064971923828 11910.28515625 134.2432403564453 8172.94970703125 134.251708984375 8775.548828125 134.26463317871094 5815.2451171875 134.27491760253906 8453.0966796875 134.32139587402344 10804.1640625 137.5283203125 4700.2978515625 150.05613708496094 7814.244140625 157.46717834472656 7021.63525390625 165.1868896484375 4896.8212890625 166.2671356201172 9328.3046875 176.74420166015625 4923.7939453125 192.36123657226562 7069.58447265625 198.51744079589844 8403.5625 199.2753143310547 12934.1064453125 200.36419677734375 5425.93310546875 200.42333984375 7909.994140625 200.44766235351562 12721.6279296875 200.4676055908203 7225.31005859375 200.502685546875 7298.955078125 200.53326416015625 12327.1943359375 200.5933837890625 14177.3779296875 200.6737518310547 8873.556640625 200.75987243652344 7040.60205078125 205.2675323486328 9179.8046875 228.02696228027344 20416.52734375 241.9440155029297 6397.7861328125 245.0541229248047 136205.140625 259.79498291015625 15633.7373046875 271.26123046875 17959.875 273.61029052734375 10825.27734375 278.8500671386719 5084.9814453125 279.5920104980469 5035.49267578125 282.0603332519531 5056.2451171875 283.8636474609375 9164.40234375 331.4926452636719 6887.4736328125 339.32171630859375 13920.7939453125 340.86383056640625 5950.435546875 340.9163513183594 32296.40625 354.3019714355469 14587.630859375 394.8919677734375 5295.94970703125 435.0812072753906 32690.201171875 452.1069641113281 402660.0 461.86187744140625 9397.0380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677320 PEPMASS=223.072723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677320 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677320 SCANS=139 56.173343658447266 7975.9658203125 56.17672348022461 14206.2861328125 56.18290328979492 6342.9873046875 56.18580627441406 18257.927734375 56.188594818115234 29604.927734375 56.193702697753906 17195.126953125 56.20022201538086 38969.05078125 56.207496643066406 26384.955078125 56.213165283203125 14069.0478515625 56.21665573120117 15709.40625 56.220298767089844 21013.294921875 56.224491119384766 25287.583984375 56.227638244628906 8685.576171875 56.23321533203125 17952.552734375 56.23738098144531 14584.955078125 56.24549102783203 19752.4375 56.249176025390625 6996.30908203125 56.251766204833984 16070.9970703125 56.25775146484375 18978.625 56.261260986328125 11556.5556640625 56.26407241821289 13848.619140625 56.269989013671875 12388.68359375 56.27340316772461 6627.541015625 56.27617645263672 12123.02734375 56.27995681762695 7524.0771484375 56.282474517822266 8579.2666015625 56.285614013671875 6264.8076171875 56.291664123535156 6668.37060546875 56.30488586425781 6146.12255859375 67.82038879394531 4483.310546875 67.83637237548828 5237.57958984375 71.48892211914062 4903.46728515625 72.00953674316406 52479.68359375 72.1485366821289 6720.35498046875 72.16189575195312 5480.4482421875 72.1657943725586 17365.78515625 72.17022705078125 7110.16845703125 72.17821502685547 8926.267578125 72.18278503417969 24931.51953125 72.18993377685547 9738.4521484375 72.19271087646484 9107.6767578125 72.19627380371094 10681.927734375 72.2020034790039 8337.794921875 72.20711517333984 11906.669921875 72.21223449707031 14030.61328125 72.21800231933594 17206.005859375 72.23087310791016 12553.3037109375 72.2367935180664 6235.11181640625 72.23967742919922 7205.17529296875 72.24930572509766 12354.0322265625 72.25775146484375 8005.64892578125 72.26689147949219 11105.69921875 72.27561950683594 7364.07470703125 72.28466796875 7514.0380859375 72.29334259033203 7503.27392578125 72.30191802978516 5488.939453125 75.15538024902344 5294.26123046875 76.3914566040039 4738.58740234375 82.3505859375 5315.0087890625 85.2384033203125 14608.8173828125 88.23104095458984 6497.7705078125 96.070068359375 7642.57958984375 96.07601165771484 7701.70068359375 96.09602355957031 14615.0224609375 96.10140991210938 11988.5166015625 96.1161880493164 12680.6279296875 96.1259994506836 7116.95263671875 96.13410949707031 6689.89990234375 96.14053344726562 8327.236328125 96.14842224121094 8654.978515625 96.15602111816406 7343.458984375 96.16930389404297 8213.197265625 96.18976593017578 6826.20947265625 96.19853973388672 12545.5595703125 96.21009063720703 6971.4658203125 96.22583770751953 9708.34375 96.23831939697266 5828.72119140625 97.23908233642578 4518.89892578125 108.04576110839844 72590.2265625 115.46483612060547 6019.73779296875 118.92662811279297 4339.2353515625 131.2715301513672 9029.4248046875 133.2178955078125 4497.31396484375 134.21524047851562 12125.21875 134.2388153076172 9514.57421875 134.25875854492188 12242.1962890625 134.2886962890625 6596.474609375 134.29708862304688 5684.21923828125 134.314453125 8760.478515625 134.3282928466797 7827.595703125 134.37364196777344 8041.56982421875 137.41183471679688 6324.7763671875 138.77232360839844 5535.45849609375 144.04556274414062 37275.484375 147.0299072265625 13113.5859375 155.18470764160156 4668.9853515625 160.03994750976562 16846.12109375 162.05618286132812 573114.125 166.2685089111328 10481.2978515625 188.03543090820312 417791.8125 190.3159637451172 5164.16748046875 192.35955810546875 8716.83984375 198.5202178955078 7887.81005859375 199.2779541015625 8191.70751953125 200.4758758544922 10099.4150390625 200.49327087402344 7465.74462890625 200.52049255371094 7431.83154296875 200.55030822753906 12610.13671875 200.6060028076172 10063.9736328125 200.65489196777344 12153.1123046875 200.68820190429688 6923.384765625 200.74241638183594 8384.0439453125 205.06207275390625 1463294.75 205.09521484375 6720.8232421875 205.10195922851562 10586.6767578125 205.13035583496094 6818.107421875 205.13616943359375 6367.09375 205.18902587890625 9787.572265625 205.265869140625 10497.4677734375 205.35665893554688 7306.4638671875 205.36236572265625 6516.822265625 205.77516174316406 7731.94677734375 205.78292846679688 11725.9384765625 205.8291778564453 10452.82421875 205.8362274169922 18913.138671875 205.84632873535156 10511.1826171875 205.85450744628906 14845.263671875 205.8818817138672 15166.173828125 205.8900604248047 20903.818359375 205.89959716796875 17356.671875 205.90843200683594 21397.802734375 205.91705322265625 21991.2421875 205.92599487304688 25127.177734375 205.93551635742188 23052.494140625 205.94366455078125 30783.083984375 205.95338439941406 26651.60546875 205.96170043945312 34808.5703125 205.97093200683594 35565.6953125 205.9797821044922 40713.91796875 205.98861694335938 47933.078125 205.99771118164062 47376.25 206.0064697265625 52196.54296875 206.0154571533203 40142.14453125 206.0458984375 8126675.0 206.0780792236328 50441.7421875 206.0870361328125 53941.86328125 206.09584045410156 50290.125 206.1047821044922 45077.28125 206.11407470703125 35977.90625 206.1224365234375 40010.734375 206.13214111328125 28918.95703125 206.1403045654297 34583.453125 206.14990234375 24959.01953125 206.15826416015625 27891.04296875 206.16790771484375 20604.43359375 206.1763458251953 23677.26171875 206.18548583984375 20589.630859375 206.1942138671875 18657.923828125 206.20323181152344 18330.529296875 206.2122039794922 18192.64453125 206.2211151123047 16825.57421875 206.23028564453125 13737.3515625 206.23912048339844 14339.8955078125 206.24778747558594 15994.3525390625 206.26730346679688 9115.52734375 206.27442932128906 15459.94140625 206.28445434570312 10202.771484375 206.2924346923828 14608.5859375 206.3109588623047 8367.283203125 206.3195343017578 11276.5537109375 206.90960693359375 9374.7197265625 207.72097778320312 4417.91162109375 214.3291015625 6525.85498046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677321 PEPMASS=447.151764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677321 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677321 SCANS=145 116.06304168701172 5601.0517578125 123.322509765625 4922.3525390625 129.93069458007812 5506.43212890625 131.27052307128906 6860.16796875 134.2217559814453 13166.96875 134.2490692138672 7532.43603515625 134.2743682861328 12241.15625 134.3011016845703 7884.86865234375 134.31784057617188 4549.6865234375 134.32557678222656 5757.31005859375 134.33848571777344 8181.46240234375 134.36773681640625 6365.4130859375 134.38418579101562 7307.39794921875 135.7500457763672 5875.45849609375 136.26004028320312 5110.10986328125 141.31805419921875 5951.45458984375 173.60696411132812 6596.4912109375 185.8427734375 4746.30224609375 192.36105346679688 8176.1748046875 198.51844787597656 11818.7568359375 199.2758331298828 15424.39453125 200.48333740234375 11814.892578125 200.5058135986328 5244.79931640625 200.5337677001953 10571.3203125 200.56407165527344 14330.662109375 200.62744140625 7971.53369140625 200.66868591308594 12440.708984375 200.69276428222656 8549.689453125 200.70602416992188 7143.96826171875 200.7504425048828 9082.5849609375 204.02198791503906 5622.158203125 205.2732696533203 7695.48876953125 206.0463409423828 11471.166015625 211.9875030517578 4609.1591796875 223.07330322265625 32690.83203125 241.6943817138672 6086.45654296875 259.521240234375 5026.8779296875 259.7977600097656 10794.955078125 271.26055908203125 15251.1318359375 278.3774719238281 5670.2392578125 281.0018615722656 6490.6171875 281.03900146484375 6051.9765625 283.8622741699219 15643.7548828125 297.3650207519531 5456.943359375 316.88092041015625 4844.361328125 331.5214538574219 7240.703125 331.74609375 5647.5224609375 339.32769775390625 11929.2705078125 340.87579345703125 7467.091796875 340.9741516113281 22239.13671875 340.99774169921875 20994.53125 341.043701171875 9792.1552734375 341.09967041015625 5193.1171875 348.9805603027344 4594.23876953125 354.2972106933594 13669.638671875 396.1539001464844 5205.98486328125 410.901611328125 8167.73046875 436.13763427734375 4851.65771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677322 PEPMASS=469.134399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677322 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677322 SCANS=142 116.04227447509766 4991.33837890625 131.27166748046875 8854.857421875 134.22093200683594 9901.181640625 134.22705078125 9126.0634765625 134.23948669433594 7097.1640625 134.24539184570312 6161.220703125 134.2733612060547 11070.3974609375 134.283203125 9620.6240234375 134.30947875976562 7134.08837890625 134.32057189941406 5523.75244140625 134.52206420898438 4977.7294921875 137.40953063964844 7496.2744140625 143.47560119628906 6723.11962890625 150.05735778808594 6047.43310546875 153.45948791503906 4335.01806640625 173.60458374023438 5208.3994140625 192.36148071289062 7353.017578125 198.51840209960938 8689.1240234375 199.2760009765625 11631.7724609375 199.36138916015625 4946.40625 199.92312622070312 4626.88916015625 200.49061584472656 15051.96484375 200.50880432128906 7398.27685546875 200.57212829589844 11657.44921875 200.5953826904297 7087.06640625 200.6395263671875 8146.93212890625 200.66436767578125 9919.890625 200.6903076171875 12861.0341796875 200.74761962890625 10097.546875 200.77268981933594 7632.08154296875 200.83624267578125 4956.1982421875 205.26661682128906 8310.759765625 207.59811401367188 4803.939453125 228.02784729003906 8976.544921875 242.03237915039062 5698.603515625 245.0543212890625 141234.828125 257.675048828125 6025.78466796875 259.7895202636719 11452.400390625 271.2593688964844 18365.51953125 273.6100769042969 10832.123046875 279.3694763183594 6071.27294921875 279.5840148925781 4533.4560546875 283.8627624511719 19233.25390625 284.22149658203125 5046.28369140625 321.8294982910156 5844.89404296875 331.4070739746094 5716.1884765625 331.55133056640625 9514.673828125 339.31866455078125 13558.0107421875 340.9106140136719 10832.486328125 340.964111328125 32161.431640625 341.06756591796875 6328.5703125 353.45037841796875 6043.3984375 354.2978820800781 16723.201171875 384.6121520996094 5767.80517578125 410.9010925292969 7433.55712890625 435.0812683105469 35742.50390625 452.107177734375 360875.375 474.0762939453125 6731.47119140625 476.5015563964844 5101.8017578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677323 PEPMASS=223.0728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677323 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677323 SCANS=138 55.924163818359375 6736.93212890625 55.92578125 7363.96630859375 55.938968658447266 4689.2119140625 55.940887451171875 11128.9208984375 55.94343185424805 11646.7236328125 55.94945526123047 9313.5537109375 55.952823638916016 22959.42578125 55.95821762084961 8402.70703125 55.96373748779297 26282.189453125 55.96662139892578 33051.30859375 55.96994400024414 15413.4013671875 55.975738525390625 19930.95703125 55.978759765625 27262.6171875 55.985313415527344 24451.896484375 55.9915657043457 15168.2724609375 55.996864318847656 6414.76220703125 56.004329681396484 13967.1640625 56.01068878173828 13648.0654296875 56.01665115356445 15298.375 56.021018981933594 15526.1142578125 56.02885818481445 12386.982421875 56.03324508666992 11312.166015625 56.04096603393555 10848.8359375 56.04561996459961 10177.2470703125 56.05867004394531 9292.701171875 64.7229995727539 4805.52294921875 66.74948120117188 4561.30615234375 67.0661849975586 4937.5673828125 69.69237518310547 4534.76708984375 70.50806427001953 5202.345703125 71.83403015136719 8121.072265625 71.84471130371094 6536.55224609375 71.8614501953125 8387.51953125 71.86491394042969 16123.408203125 71.87557220458984 11745.2568359375 71.88262939453125 24391.857421875 71.88716888427734 12245.9296875 71.8919906616211 12648.09765625 71.89649963378906 15437.376953125 71.90062713623047 15993.46875 71.90876770019531 17402.599609375 71.91703796386719 9336.8623046875 71.93793487548828 7479.2216796875 71.94300842285156 12147.7958984375 71.95552062988281 9751.4375 71.96109771728516 9866.2294921875 71.97860717773438 11523.271484375 72.00953674316406 35140.328125 72.50983428955078 4337.90234375 85.16387939453125 4890.1923828125 85.1694107055664 15234.0498046875 86.91329956054688 5132.7373046875 88.31661987304688 5360.80712890625 92.23686218261719 4760.33056640625 95.66899108886719 6224.8388671875 95.673583984375 5060.63037109375 95.69538116455078 14545.5029296875 95.7020492553711 12301.298828125 95.71070098876953 11297.1201171875 95.7192153930664 11617.880859375 95.73262023925781 7284.57861328125 95.73664093017578 7491.55859375 95.74786376953125 5539.72216796875 95.7518310546875 5358.05322265625 95.78021240234375 7044.97314453125 95.78882598876953 8733.578125 95.81623840332031 8012.1435546875 102.13949584960938 5559.84033203125 108.0458755493164 40908.61328125 111.83496856689453 5501.578125 122.57554626464844 5418.48046875 125.10187530517578 5343.978515625 131.23338317871094 7085.14697265625 133.64442443847656 5824.0048828125 133.6564178466797 11324.123046875 133.68685913085938 13435.6064453125 133.74041748046875 7551.9873046875 133.75515747070312 9262.2509765625 133.77252197265625 6129.05712890625 133.79852294921875 6047.1220703125 139.33580017089844 4807.1083984375 144.04591369628906 26433.78515625 147.03012084960938 5279.83984375 160.04086303710938 13935.5048828125 162.05630493164062 342935.5 168.88168334960938 5243.28955078125 173.5510711669922 5969.50439453125 188.03555297851562 248645.65625 191.09274291992188 7818.21875 191.10781860351562 10808.763671875 191.12332153320312 9736.01171875 198.713134765625 7907.9384765625 199.49664306640625 11959.7373046875 199.6384735107422 6336.78125 199.6595458984375 11698.763671875 199.68804931640625 13929.6162109375 199.71876525878906 9242.4677734375 199.75228881835938 9093.2998046875 199.7645721435547 6347.0068359375 199.79449462890625 7580.4716796875 199.8180694580078 8350.6904296875 199.85714721679688 7836.201171875 199.87298583984375 6398.41259765625 199.90298461914062 6647.4326171875 199.93988037109375 6271.33154296875 200.00640869140625 4633.822265625 205.0621795654297 1110727.25 205.73834228515625 17591.642578125 205.7844696044922 5528.26513671875 205.7924346923828 7178.03271484375 205.80062866210938 12848.3955078125 205.93531799316406 17147.958984375 205.94403076171875 19105.11328125 205.95274353027344 24457.353515625 205.96343994140625 16915.798828125 205.9702606201172 34298.8828125 205.98001098632812 26967.7109375 205.9887237548828 30302.58203125 205.9976348876953 34347.40625 206.00685119628906 34866.95703125 206.01502990722656 40368.91015625 206.04605102539062 5837669.5 206.07870483398438 27612.6796875 206.08688354492188 38316.26953125 206.09588623046875 35965.29296875 206.1047821044922 33202.421875 206.11373901367188 28767.9921875 206.123291015625 21701.875 206.13131713867188 26980.677734375 206.14080810546875 20106.45703125 206.14944458007812 20154.45703125 206.1588897705078 15579.1416015625 206.167236328125 18047.75 206.2395477294922 9040.9541015625 206.24783325195312 13144.53125 206.2584686279297 6059.90087890625 206.26536560058594 11430.375 206.3574676513672 5096.08740234375 206.36375427246094 9120.4755859375 217.19009399414062 4741.10791015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677324 PEPMASS=447.152832 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677324 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677324 SCANS=169 131.23826599121094 8206.75390625 133.5584259033203 7782.60546875 133.56878662109375 13036.6953125 133.57785034179688 4699.0693359375 133.60235595703125 8198.9765625 133.63580322265625 9167.681640625 133.64968872070312 5233.7734375 133.65908813476562 11108.9248046875 133.70501708984375 8763.546875 134.06124877929688 19406.552734375 144.04562377929688 69617.046875 147.0327911376953 75648.5078125 160.0405731201172 19616.2265625 162.0562286376953 316895.46875 166.6378173828125 4373.58642578125 166.64697265625 4571.63427734375 166.65225219726562 4686.84423828125 178.9735565185547 5080.97509765625 180.9265594482422 5605.83544921875 188.03555297851562 177385.359375 192.31576538085938 9032.056640625 199.4864044189453 5847.244140625 199.50213623046875 18310.2265625 199.52610778808594 8930.529296875 199.54812622070312 8404.3935546875 199.57591247558594 13704.751953125 199.6057891845703 10087.71875 199.6298065185547 7215.95703125 199.67189025878906 12602.12109375 199.75611877441406 10958.453125 199.79771423339844 4865.34130859375 199.9231719970703 5291.8837890625 205.0620574951172 211779.125 205.7323760986328 5878.88330078125 206.04605102539062 1051351.625 222.98812866210938 13481.533203125 222.99786376953125 16827.55859375 223.0185089111328 19031.314453125 223.02796936035156 22506.01953125 223.0379638671875 19722.814453125 223.0726776123047 3427079.5 223.11900329589844 18807.23046875 223.12860107421875 20557.544921875 223.13906860351562 16638.298828125 223.14892578125 16695.005859375 225.8235321044922 5140.9970703125 240.2280731201172 5148.27978515625 260.3831787109375 8921.533203125 271.1922912597656 12303.8212890625 279.1183776855469 5312.4248046875 279.6298828125 6650.90625 283.8609313964844 19723.662109375 306.5683288574219 5205.4453125 329.8997497558594 6378.28466796875 329.9587707519531 8101.0439453125 330.0785827636719 6672.466796875 340.0947570800781 12920.5087890625 340.6044921875 29680.939453125 340.677490234375 8008.32666015625 354.21051025390625 15424.44140625 410.7965393066406 6485.896484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677325 PEPMASS=469.134888 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677325 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677325 SCANS=177 121.1108169555664 5267.46826171875 130.20687866210938 5111.15673828125 133.55564880371094 13442.6337890625 133.5681915283203 6981.77197265625 133.59854125976562 14534.2021484375 133.6328582763672 7049.60595703125 133.6513214111328 9942.8671875 133.67840576171875 6829.001953125 133.70037841796875 6303.32568359375 137.7218017578125 6558.05224609375 166.64418029785156 5995.43017578125 190.76136779785156 5072.08837890625 192.3085174560547 9085.25390625 198.710205078125 8654.396484375 199.49522399902344 18181.927734375 199.56622314453125 16267.7529296875 199.6278839111328 10109.96875 199.66836547851562 14249.615234375 199.71009826660156 7453.32080078125 199.74847412109375 9664.16796875 199.8340301513672 4655.7314453125 205.734130859375 7832.47802734375 223.0680694580078 6454.13427734375 227.67982482910156 5179.0625 228.0286407470703 13451.564453125 245.05442810058594 97252.609375 260.38275146484375 9407.1328125 271.1861877441406 13599.79296875 279.294677734375 4596.62451171875 279.4095153808594 5013.9306640625 280.1100158691406 5966.64599609375 280.17486572265625 4487.6591796875 280.4501953125 7774.9462890625 280.5907897949219 4827.87890625 283.86358642578125 20363.845703125 324.98162841796875 4314.44091796875 329.7700500488281 5397.18701171875 329.94879150390625 5668.482421875 330.0047912597656 6669.90625 340.0307312011719 6310.9033203125 340.0909118652344 15063.5283203125 340.627197265625 29073.830078125 354.20355224609375 15778.3681640625 435.0804443359375 21802.392578125 452.107421875 308369.21875 456.28021240234375 5881.5224609375 462.9038391113281 8244.9794921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677326 PEPMASS=223.072693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677326 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677326 SCANS=136 55.95231246948242 4656.98291015625 55.954917907714844 12027.107421875 55.95779037475586 6816.96240234375 55.960472106933594 10261.03125 55.96268844604492 15648.724609375 55.96668243408203 26048.005859375 55.97099685668945 13632.53125 55.974266052246094 29585.263671875 55.97901153564453 26705.3125 55.98309326171875 17290.837890625 55.985992431640625 26672.720703125 55.9901123046875 23318.0 55.992977142333984 22131.90625 55.99687194824219 12948.2265625 56.00321578979492 17410.220703125 56.007564544677734 5948.65087890625 56.0153694152832 20558.189453125 56.021549224853516 12695.1005859375 56.02493667602539 7724.39013671875 56.027496337890625 14983.115234375 56.03026580810547 10757.4833984375 56.03355026245117 11856.115234375 56.036678314208984 11989.3291015625 56.0421028137207 12134.05078125 56.04558563232422 14683.6982421875 56.048683166503906 9075.4072265625 56.05413818359375 7594.970703125 56.05778121948242 11583.3515625 56.061458587646484 6615.74169921875 56.0700569152832 7369.1318359375 56.082000732421875 5914.63427734375 56.08510208129883 6153.82861328125 57.660091400146484 5348.33349609375 70.34638214111328 4633.015625 71.21454620361328 4327.48974609375 71.8730697631836 6204.2373046875 71.87630462646484 9016.4365234375 71.88131713867188 12856.17578125 71.88420104980469 8835.205078125 71.8873062133789 11077.8974609375 71.89179229736328 15147.275390625 71.89852905273438 20794.1953125 71.90472412109375 15785.7568359375 71.90906524658203 19466.462890625 71.91385650634766 7003.533203125 71.9200668334961 11294.8203125 71.92391967773438 9929.4111328125 71.93401336669922 12837.1533203125 71.9395751953125 7316.6669921875 71.94367980957031 6379.81005859375 71.95166778564453 12725.9169921875 71.95594787597656 10801.9345703125 71.96464538574219 5233.3828125 71.97348022460938 11161.9052734375 71.97832489013672 9771.322265625 71.9831314086914 7855.92822265625 71.98856353759766 7638.515625 71.99565887451172 6118.6484375 72.00084686279297 5962.78759765625 72.0055923461914 5864.3076171875 72.0095443725586 32624.6640625 72.01315307617188 5423.02490234375 72.0315170288086 6127.8583984375 82.05690002441406 4746.3466796875 85.16688537597656 13024.28125 85.17434692382812 6263.50146484375 87.69123077392578 4769.13671875 95.69951629638672 8286.349609375 95.70665740966797 6169.32373046875 95.71788787841797 13557.15625 95.72624969482422 17940.720703125 95.73407745361328 14883.0908203125 95.74827575683594 7224.1943359375 95.75674438476562 6307.8876953125 95.77101135253906 8816.2099609375 95.8006362915039 8039.50341796875 95.80559539794922 7465.44384765625 95.83285522460938 9189.0166015625 95.85848236083984 4558.04296875 102.74848937988281 5064.4501953125 108.04582214355469 52649.42578125 109.84416961669922 5093.88671875 115.56117248535156 5440.96923828125 115.6217041015625 4599.0615234375 116.56648254394531 5722.1357421875 117.99921417236328 4658.8798828125 133.64906311035156 6396.03076171875 133.6783905029297 8310.0576171875 133.6927032470703 14227.76953125 133.7072296142578 5998.505859375 133.7227325439453 14299.9912109375 133.77867126464844 6272.666015625 133.82205200195312 5046.0380859375 133.8665313720703 5328.369140625 144.04568481445312 19582.376953125 147.0305938720703 6451.78173828125 160.0406951904297 14825.8017578125 162.05624389648438 361379.21875 166.65350341796875 7333.18212890625 179.0020294189453 5410.80029296875 188.0355682373047 260923.34375 192.33314514160156 6431.4140625 199.48626708984375 11572.2841796875 199.69918823242188 12391.185546875 199.71273803710938 5532.08203125 199.7319793701172 7390.94384765625 199.77706909179688 12046.2783203125 199.83973693847656 8326.37890625 199.8553924560547 12064.1572265625 199.87091064453125 10906.8662109375 199.89060974121094 6993.82470703125 199.9364013671875 11711.560546875 205.0621337890625 1110704.125 205.11270141601562 8614.64453125 205.73995971679688 7116.18701171875 205.74774169921875 9088.6220703125 205.88226318359375 9142.876953125 205.89019775390625 13667.69921875 205.91879272460938 12040.1865234375 205.9254913330078 22506.736328125 205.935546875 15245.0888671875 205.94393920898438 20371.263671875 205.95281982421875 23394.81640625 205.97122192382812 22811.322265625 205.9795684814453 32011.431640625 205.98892211914062 29880.322265625 205.9974822998047 38652.125 206.006591796875 41278.0546875 206.0152587890625 27384.40234375 206.0460205078125 5893860.5 206.07781982421875 40791.109375 206.08685302734375 39474.48046875 206.09616088867188 30909.5625 206.10476684570312 32494.33984375 206.1137237548828 30220.484375 206.1227569580078 26512.521484375 206.13157653808594 25399.328125 206.1409912109375 17911.537109375 206.1497802734375 18044.3671875 206.15817260742188 23220.294921875 206.16781616210938 14330.7177734375 206.176513671875 14968.076171875 206.18508911132812 18633.08984375 206.19537353515625 8621.10546875 206.2030029296875 13462.9189453125 206.40956115722656 7227.3828125 206.41758728027344 7790.56298828125 217.61007690429688 5256.0361328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677327 PEPMASS=447.153076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677327 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677327 SCANS=166 110.49786376953125 4262.6279296875 114.07035064697266 6485.19580078125 115.12380981445312 4516.50390625 120.1260986328125 4906.98193359375 123.99788665771484 5224.81396484375 131.242431640625 7497.134765625 133.666259765625 5993.263671875 133.67889404296875 12039.6201171875 133.6967010498047 10916.76171875 133.7021026611328 8536.1611328125 133.72572326660156 8433.7841796875 133.7608184814453 9013.8369140625 133.80325317382812 7244.79296875 134.06170654296875 18016.56640625 144.0457305908203 72254.7421875 147.03280639648438 63344.51171875 149.994384765625 4555.83984375 160.0405731201172 16413.939453125 160.06344604492188 4739.396484375 162.05613708496094 278740.90625 164.17544555664062 5052.1005859375 188.03550720214844 169798.390625 192.32058715820312 9628.0087890625 194.3134307861328 4475.67626953125 198.69969177246094 6886.08935546875 199.48753356933594 8653.6015625 199.56854248046875 5570.55859375 199.67674255371094 11462.77734375 199.7161407470703 9325.623046875 199.75851440429688 11358.806640625 199.81484985351562 10050.38671875 199.84776306152344 8115.2216796875 199.88084411621094 9279.642578125 199.9628448486328 5683.18359375 205.06198120117188 192451.21875 205.74526977539062 9558.6015625 205.76031494140625 4908.7705078125 206.04600524902344 925249.125 207.68809509277344 5219.677734375 222.98831176757812 11388.1796875 222.9976043701172 17146.736328125 223.00869750976562 13567.34765625 223.01800537109375 18291.95703125 223.0278778076172 21029.978515625 223.03863525390625 11379.7919921875 223.07260131835938 3052076.25 223.10821533203125 20000.734375 223.11924743652344 15746.4033203125 223.12889099121094 16748.162109375 223.13858032226562 18079.31640625 223.14942932128906 12042.9267578125 223.15870666503906 14338.5478515625 250.08897399902344 4812.0205078125 260.3990478515625 8479.404296875 271.20166015625 13585.2138671875 273.61212158203125 6607.197265625 279.75555419921875 4889.38330078125 280.63360595703125 6499.158203125 283.8629150390625 18521.220703125 299.5204162597656 5359.44921875 311.26629638671875 5299.13671875 330.03887939453125 4823.6396484375 330.22113037109375 4977.53466796875 340.0818786621094 5287.076171875 340.1095886230469 11722.7919921875 340.5664978027344 8364.41015625 340.6136169433594 33807.71875 354.2236022949219 13555.0751953125 384.5674133300781 7303.39404296875 410.813720703125 6011.185546875 440.6869812011719 5385.57666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677328 PEPMASS=469.134827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677328 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677328 SCANS=174 133.64266967773438 5520.2822265625 133.6587371826172 8589.935546875 133.66876220703125 13229.1533203125 133.68344116210938 9108.3984375 133.7154083251953 13843.953125 133.7357177734375 6429.138671875 133.75149536132812 10822.0693359375 133.78790283203125 6565.4189453125 133.79522705078125 8561.931640625 148.23968505859375 5575.47265625 192.329345703125 9704.78515625 198.69911193847656 5541.669921875 199.4878692626953 13743.0908203125 199.6372833251953 6643.46630859375 199.66070556640625 13577.056640625 199.6890411376953 6089.205078125 199.74514770507812 12804.8017578125 199.81117248535156 11894.5244140625 199.8292694091797 7903.40625 199.89227294921875 11257.2919921875 199.97364807128906 9116.763671875 200.05613708496094 5274.6787109375 205.7427215576172 12394.765625 228.02755737304688 8182.6650390625 239.1295928955078 4494.02001953125 245.0544891357422 86498.8359375 260.3936767578125 11877.8671875 271.2138366699219 9975.330078125 273.6131896972656 8142.4638671875 279.5581359863281 4431.2958984375 283.86309814453125 14220.0146484375 330.0077819824219 7605.806640625 330.183837890625 7573.93994140625 340.10321044921875 11888.7294921875 340.65087890625 33701.69140625 354.236328125 14313.4111328125 369.87640380859375 5180.037109375 390.107177734375 5222.35693359375 435.0845031738281 20401.01953125 452.10760498046875 284553.4375 462.9199523925781 8024.14013671875 474.9542541503906 9166.2314453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677329 PEPMASS=223.072632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677329 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677329 SCANS=133 55.05520248413086 4623.1064453125 55.95772171020508 6581.34765625 55.96135711669922 8389.451171875 55.96515655517578 9158.8115234375 55.97028350830078 22258.15625 55.972713470458984 21344.244140625 55.97515869140625 8156.51513671875 55.977394104003906 13341.947265625 55.98238754272461 25232.220703125 55.984771728515625 33477.66796875 55.98768615722656 27180.498046875 55.9913444519043 18722.955078125 55.994300842285156 12197.82421875 55.996856689453125 10960.728515625 55.999664306640625 20351.029296875 56.002899169921875 26041.41796875 56.006439208984375 22973.12109375 56.01127243041992 13763.703125 56.01587677001953 16752.34765625 56.019710540771484 13951.341796875 56.02206039428711 5817.0947265625 56.02768325805664 24470.94140625 56.03496170043945 13759.474609375 56.0395393371582 17984.318359375 56.04323196411133 7967.71484375 56.04743957519531 15810.4189453125 56.05143737792969 12466.8974609375 56.055511474609375 5895.76220703125 56.05713653564453 5362.9619140625 56.05963134765625 11858.392578125 56.06243133544922 7368.3291015625 56.06405258178711 6893.08935546875 56.067710876464844 7554.640625 56.071617126464844 8105.0869140625 56.07443618774414 4697.3740234375 56.07593536376953 3926.762939453125 56.087013244628906 5795.7880859375 57.02751541137695 5647.05029296875 57.67195129394531 4929.92333984375 60.24119567871094 6483.90673828125 63.90126419067383 4394.81396484375 71.88813018798828 14475.5078125 71.89456939697266 7354.2373046875 71.90592956542969 27892.359375 71.91246795654297 13260.5576171875 71.9145278930664 10715.1611328125 71.91925048828125 11465.7685546875 71.92365264892578 14668.9931640625 71.9280776977539 12642.52734375 71.9328384399414 11194.4736328125 71.93794250488281 13609.6533203125 71.95040130615234 13183.1005859375 71.95580291748047 9053.62109375 71.96297454833984 7943.076171875 71.9683837890625 13433.6181640625 71.97936248779297 8658.0380859375 71.986572265625 10005.4677734375 71.99005889892578 7509.1904296875 71.9973373413086 8171.03857421875 72.0043716430664 8309.10546875 72.00920104980469 29775.57421875 79.99848175048828 4924.57763671875 85.1580810546875 20659.970703125 90.35450744628906 5729.29833984375 95.69989013671875 8024.22900390625 95.7273941040039 20121.546875 95.73636627197266 7753.5205078125 95.7460708618164 10935.8740234375 95.75422668457031 14793.8251953125 95.77643585205078 8846.8525390625 95.78839874267578 7619.65283203125 95.80169677734375 9423.9453125 95.81543731689453 8536.2568359375 95.82598876953125 10305.5810546875 95.83991241455078 5865.70068359375 95.86725616455078 5428.23779296875 96.96012878417969 5749.20751953125 102.79692840576172 5326.70068359375 108.04570770263672 43447.44140625 113.75145721435547 5943.88037109375 114.022705078125 5186.66064453125 114.09495544433594 4612.86474609375 131.36453247070312 6278.39453125 131.39346313476562 4770.8701171875 133.69740295410156 11246.9189453125 133.73724365234375 13140.892578125 133.75018310546875 8439.49609375 133.77053833007812 10562.15234375 133.793212890625 10606.9482421875 133.812255859375 5471.4052734375 133.85267639160156 4275.6025390625 133.8572540283203 5115.583984375 133.88250732421875 6579.5029296875 136.60675048828125 5085.72509765625 137.5528106689453 4792.29736328125 141.30564880371094 5693.2216796875 144.04563903808594 20997.5390625 153.85939025878906 4946.75244140625 160.03982543945312 12839.1337890625 162.05628967285156 354097.46875 163.97406005859375 4862.25634765625 166.6357421875 6372.134765625 173.72833251953125 7398.9892578125 188.03550720214844 256811.09375 192.49761962890625 8203.5419921875 198.69422912597656 10008.8076171875 199.48074340820312 12795.8984375 199.70684814453125 10596.150390625 199.72145080566406 8336.2373046875 199.7533416748047 8823.3740234375 199.77743530273438 16101.7099609375 199.8312225341797 9329.615234375 199.87782287597656 9747.728515625 199.96026611328125 11244.2568359375 199.98597717285156 5556.32275390625 200.04002380371094 5947.47216796875 205.0621337890625 1094034.625 205.85494995117188 8399.7373046875 205.86322021484375 13577.6953125 205.9087371826172 14237.3984375 205.91705322265625 16993.90625 205.92611694335938 15830.0947265625 205.93496704101562 18477.908203125 205.9532012939453 19742.130859375 205.96214294433594 21371.990234375 205.97047424316406 31679.412109375 205.97998046875 26663.875 205.9887237548828 31025.677734375 205.9975128173828 37094.56640625 206.00656127929688 35950.8203125 206.0154266357422 28257.85546875 206.04603576660156 5772217.0 206.07835388183594 30843.111328125 206.08682250976562 40905.22265625 206.0959014892578 34512.55078125 206.10540771484375 26754.619140625 206.11331176757812 35246.62109375 206.12330627441406 20902.193359375 206.13137817382812 25657.30078125 206.14097595214844 18521.48828125 206.14939880371094 20439.28125 206.2832794189453 10016.8408203125 222.54208374023438 5072.13134765625 223.06369018554688 5436.15771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677330 PEPMASS=447.152649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677330 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677330 SCANS=164 110.66658020019531 4861.5869140625 120.40083312988281 5119.44580078125 131.34437561035156 9065.982421875 132.045166015625 5198.1005859375 133.6943817138672 6808.69189453125 133.7064971923828 11856.630859375 133.74774169921875 8424.26953125 133.7982940673828 9567.4794921875 133.81280517578125 5007.498046875 133.8328857421875 5437.85400390625 133.84446716308594 6389.00927734375 133.88360595703125 6901.84765625 134.06167602539062 22241.5 137.1563262939453 4642.5087890625 144.04559326171875 77642.9765625 147.03277587890625 78842.59375 160.0406951904297 22639.65625 162.05612182617188 347632.125 166.6436309814453 9119.900390625 173.7039794921875 4880.123046875 188.03538513183594 200436.046875 192.3118896484375 4757.62744140625 192.47023010253906 9229.361328125 192.97518920898438 4790.00244140625 198.69566345214844 7618.8828125 199.47613525390625 13060.75390625 199.7180938720703 7868.65673828125 199.76812744140625 6173.5029296875 199.794189453125 9898.5107421875 199.84124755859375 10013.5546875 199.8865509033203 17727.501953125 199.96229553222656 6596.02880859375 199.97666931152344 6039.30126953125 199.9961700439453 12812.2119140625 200.08506774902344 5513.8291015625 205.0620574951172 207727.78125 205.73056030273438 8670.171875 206.04600524902344 1174954.0 219.176513671875 5245.34765625 222.9393310546875 6287.9892578125 222.9470977783203 13037.0615234375 222.9882049560547 14348.724609375 222.99758911132812 20902.52734375 223.00857543945312 17665.83203125 223.0177459716797 23816.115234375 223.02835083007812 20791.48828125 223.03839111328125 18019.16015625 223.07260131835938 3707998.0 223.12954711914062 17574.79296875 223.13839721679688 23772.677734375 223.15921020507812 14081.890625 223.16896057128906 15015.90625 223.20101928710938 6728.8212890625 223.20884704589844 11930.2392578125 260.3791809082031 12028.4921875 270.98443603515625 5244.45361328125 271.4132995605469 16014.4697265625 273.6134948730469 6551.83642578125 279.84393310546875 6291.48193359375 280.3134460449219 5150.8212890625 283.86273193359375 15465.7890625 330.2691650390625 9435.439453125 330.4518737792969 6590.6630859375 338.8673095703125 5154.79345703125 340.0852966308594 12392.3564453125 340.6061096191406 32508.5859375 340.7095947265625 5746.71875 354.4978942871094 14365.484375 411.13836669921875 5898.36669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677331 PEPMASS=469.134583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxy_DL_kynurenine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxy_DL_kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677331 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677331 SCANS=173 125.0208740234375 5992.3916015625 131.3603973388672 8465.7666015625 133.67616271972656 8936.755859375 133.69766235351562 12820.802734375 133.73025512695312 6157.068359375 133.74221801757812 9364.3525390625 133.75439453125 8557.2578125 133.76593017578125 7043.4443359375 133.78890991210938 7921.5625 133.813720703125 7413.9736328125 138.45248413085938 4709.494140625 157.57366943359375 7888.298828125 166.63954162597656 7407.31005859375 188.02587890625 7365.03125 191.0668487548828 10430.453125 191.10733032226562 21639.107421875 191.2058563232422 6639.91650390625 192.49099731445312 9494.7841796875 198.65138244628906 5694.77783203125 198.69888305664062 8033.12841796875 199.47760009765625 13364.6796875 199.6681671142578 10006.775390625 199.6875 12018.8203125 199.70654296875 9594.1083984375 199.71798706054688 5259.87158203125 199.7679901123047 13117.6728515625 199.83335876464844 11102.1103515625 199.9157257080078 10540.9189453125 199.9927215576172 5732.2724609375 205.72750854492188 10090.2119140625 220.27525329589844 4791.25341796875 228.0283660888672 7595.5810546875 245.05453491210938 61739.06640625 260.37384033203125 10847.466796875 271.4424743652344 14101.3662109375 273.6095275878906 7595.69482421875 274.5110168457031 5910.30517578125 277.5475769042969 5337.0126953125 283.8621520996094 14689.4423828125 326.6419982910156 4898.2509765625 330.22308349609375 7592.2451171875 330.3481140136719 6462.56982421875 340.0799865722656 15205.0 340.63153076171875 33480.45703125 354.5413818359375 13993.4716796875 411.1853332519531 8427.5224609375 435.08221435546875 9242.859375 452.1072692871094 183717.921875 462.888427734375 9283.216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677332 PEPMASS=152.035172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677332 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677332 SCANS=477 55.15044021606445 6456.67724609375 55.15351104736328 9872.26171875 55.156455993652344 11965.91796875 55.1623420715332 13029.5810546875 55.1652717590332 23924.828125 55.16855239868164 27395.697265625 55.1740837097168 18971.73828125 55.1766242980957 21302.095703125 55.182254791259766 31985.681640625 55.185550689697266 18925.248046875 55.191734313964844 38830.375 55.19482421875 18270.408203125 55.199562072753906 13189.3095703125 55.20193862915039 12620.7998046875 55.20420455932617 9872.3681640625 55.20747756958008 10929.767578125 55.20994186401367 7637.3193359375 55.214996337890625 22894.798828125 55.219627380371094 13070.744140625 55.221824645996094 5609.1591796875 55.227176666259766 19530.125 55.23152160644531 7661.53564453125 55.23484802246094 7109.34765625 55.23775100708008 9122.75390625 55.24013137817383 17294.169921875 55.2424430847168 5609.095703125 55.24656295776367 7871.29150390625 55.249237060546875 7751.1552734375 55.252017974853516 16003.3994140625 55.25509262084961 5911.34716796875 55.2585563659668 6684.29736328125 55.2607307434082 7873.7080078125 55.26393127441406 11065.2392578125 55.266754150390625 4167.08837890625 55.27570343017578 8130.728515625 55.28817367553711 6881.10693359375 59.33120346069336 5398.9345703125 60.060787200927734 5316.88720703125 60.7173957824707 4501.64306640625 63.32815170288086 5543.51513671875 63.667266845703125 4495.13427734375 70.62298583984375 5303.85400390625 70.85074615478516 9404.18359375 70.85564422607422 15213.841796875 70.85942840576172 17846.236328125 70.86767578125 13797.953125 70.87609100341797 23370.029296875 70.88409423828125 12686.177734375 70.88954162597656 21228.443359375 70.89331817626953 7974.1376953125 70.90470123291016 11866.6533203125 70.91278839111328 10186.0849609375 70.91812133789062 5650.04296875 70.92424011230469 16131.0166015625 70.93482971191406 10242.6728515625 70.94234466552734 14172.3994140625 70.95211029052734 6254.02783203125 70.95960235595703 8889.392578125 70.97728729248047 6485.08447265625 70.9944076538086 5773.5234375 85.29241943359375 17503.412109375 85.29931640625 5590.53564453125 85.45706176757812 6273.7392578125 85.759033203125 4940.482421875 89.074951171875 5092.18408203125 93.46351623535156 4677.4541015625 93.79708862304688 5252.2353515625 94.33119201660156 10095.224609375 94.34379577636719 7610.4794921875 94.3579330444336 15071.802734375 94.37001037597656 13461.0146484375 94.37724304199219 11006.173828125 94.40028381347656 9751.216796875 94.41227722167969 9214.263671875 94.4306640625 10893.50390625 94.43746185302734 6155.7431640625 94.4460678100586 6189.07568359375 94.45735931396484 9898.3583984375 94.4857406616211 5982.7236328125 94.51237487792969 5132.1884765625 94.5177230834961 4746.1591796875 95.22737884521484 4662.48193359375 98.2710189819336 4884.84326171875 108.04569244384766 44667.77734375 109.57159423828125 4501.9501953125 118.25982666015625 4129.03369140625 122.594970703125 4611.40625 122.95152282714844 4693.4560546875 126.51673126220703 4947.66259765625 131.735107421875 5768.77490234375 131.77908325195312 12468.3681640625 131.7909393310547 5963.7568359375 131.8011016845703 6968.07763671875 131.83172607421875 4506.86572265625 131.84408569335938 9904.9873046875 131.85507202148438 9076.2314453125 131.86727905273438 9547.150390625 131.8896026611328 8226.2451171875 131.9058837890625 6834.55224609375 131.94908142089844 4828.4375 137.36297607421875 4975.9130859375 157.4166259765625 9933.634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677333 PEPMASS=305.077667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677333 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677333 SCANS=398 70.87593841552734 9653.3134765625 70.88095092773438 12079.9794921875 70.89524841308594 21664.376953125 70.90626525878906 17062.078125 70.91251373291016 17458.853515625 70.91704559326172 13952.2509765625 70.92332458496094 11554.466796875 70.92941284179688 13213.294921875 70.9324722290039 11157.2197265625 70.94236755371094 9631.5400390625 70.9486312866211 10515.0693359375 70.9520263671875 9334.6767578125 70.95956420898438 10226.2109375 70.96481323242188 5906.93017578125 70.97048950195312 6890.423828125 70.9754409790039 8201.2216796875 70.9922103881836 6384.72607421875 72.81150817871094 4143.5703125 75.9262466430664 5006.99462890625 85.29090118408203 6466.7177734375 85.29906463623047 14744.984375 85.31228637695312 7083.87841796875 88.56132507324219 4377.03857421875 94.22896575927734 5284.048828125 94.35133361816406 5882.6650390625 94.3626480102539 9564.6396484375 94.38066864013672 14359.55859375 94.38583374023438 11805.8759765625 94.39662170410156 7789.09375 94.40829467773438 10947.236328125 94.41575622558594 9801.4765625 94.43086242675781 6209.8857421875 94.43871307373047 15631.7666015625 94.45506286621094 8979.673828125 94.46286010742188 6265.60302734375 94.46598052978516 6878.2373046875 94.47960662841797 6818.2685546875 94.49649810791016 5553.6142578125 94.5252914428711 8266.517578125 106.8529281616211 5517.326171875 114.75647735595703 4693.630859375 118.60380554199219 4718.46923828125 118.92435455322266 5192.43017578125 126.88314056396484 4635.3447265625 131.22384643554688 7590.63525390625 131.81130981445312 6174.697265625 131.82606506347656 9242.111328125 131.84921264648438 4194.8125 131.85726928710938 8611.556640625 131.86785888671875 7751.86572265625 131.88783264160156 7598.4072265625 131.90335083007812 5428.74853515625 131.9176025390625 5451.748046875 131.96170043945312 6067.26123046875 150.58013916015625 5970.22412109375 152.0352783203125 214595.171875 166.5946807861328 8831.583984375 187.38418579101562 4551.19287109375 192.290283203125 8139.3408203125 196.05833435058594 4485.7880859375 196.882568359375 6678.52392578125 196.91465759277344 15292.396484375 196.94036865234375 6415.59423828125 196.97821044921875 10017.4833984375 196.99913024902344 11922.142578125 197.02316284179688 14013.314453125 197.04493713378906 7625.87109375 197.07406616210938 9781.99609375 197.10789489746094 11173.62890625 197.1472625732422 7763.986328125 197.18798828125 7134.81982421875 197.22821044921875 5062.31689453125 198.92047119140625 8282.5732421875 199.72457885742188 13993.5751953125 205.6725311279297 7122.0302734375 260.3042297363281 10070.0322265625 271.1605224609375 14706.5751953125 282.6197509765625 5034.478515625 283.8627014160156 15780.4990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677334 PEPMASS=327.059784 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677334 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677334 SCANS=405 85.29061889648438 7734.18310546875 85.2966537475586 9808.0322265625 85.30827331542969 4020.100830078125 94.36711883544922 11789.8125 94.37572479248047 11448.1435546875 94.38314056396484 9303.8212890625 94.39154052734375 14655.4462890625 94.41835021972656 12840.15234375 94.42587280273438 11184.1904296875 94.43224334716797 12041.8671875 94.44182586669922 7826.34521484375 94.45034790039062 7715.13623046875 94.47816467285156 10335.193359375 94.50526428222656 7621.4189453125 94.51311492919922 8734.4462890625 94.53277587890625 6364.654296875 98.90535736083984 4770.97998046875 105.19578552246094 4407.82470703125 105.59248352050781 4626.31005859375 108.04440307617188 12097.697265625 115.7911148071289 4504.86865234375 131.81533813476562 8703.7607421875 131.82962036132812 5480.6796875 131.83995056152344 5700.0146484375 131.8601531982422 14514.22265625 131.87295532226562 7007.5361328125 131.88861083984375 7208.46044921875 131.89698791503906 8109.05078125 131.92433166503906 8607.4560546875 131.97268676757812 6883.576171875 131.983642578125 6134.65234375 136.13534545898438 5201.86181640625 143.7532196044922 4843.95751953125 152.03529357910156 136112.0 163.68260192871094 4468.78564453125 166.60186767578125 7419.64990234375 167.56118774414062 4856.02880859375 170.8072052001953 5051.2685546875 173.50099182128906 5134.2822265625 190.98744201660156 6992.095703125 191.0098419189453 5126.80419921875 191.0409393310547 7678.08203125 191.1114501953125 57854.28125 191.17848205566406 12674.8173828125 191.20396423339844 7731.16552734375 191.28036499023438 4219.55615234375 196.8852996826172 9981.33203125 196.9031219482422 4762.88134765625 196.93284606933594 9368.84765625 196.9679412841797 17704.990234375 197.0291290283203 11703.294921875 197.06927490234375 8649.330078125 197.0902557373047 7844.05224609375 197.1558837890625 7106.3896484375 197.17459106445312 9466.8408203125 197.2343292236328 11676.353515625 197.2554931640625 7761.60986328125 205.68414306640625 6093.4599609375 216.78204345703125 6371.82763671875 223.03823852539062 6333.36181640625 232.22918701171875 5210.17724609375 235.64431762695312 4881.87451171875 260.3157958984375 12215.1201171875 271.0959777832031 4661.4296875 271.1220397949219 12687.23046875 271.15460205078125 6446.564453125 273.6100158691406 7594.0458984375 279.1407165527344 5009.65625 279.6914978027344 5785.7724609375 280.0594787597656 5358.818359375 280.84259033203125 6403.28076171875 281.2388000488281 5556.0673828125 281.7337646484375 5372.2607421875 283.86175537109375 15859.6943359375 284.1349182128906 5597.19921875 325.5730285644531 8660.4814453125 325.70916748046875 7931.94189453125 325.800537109375 8602.0654296875 325.9737548828125 7271.486328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677335 PEPMASS=152.035339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677335 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677335 SCANS=451 52.66736602783203 5357.99072265625 54.65237045288086 4942.5 55.108333587646484 7121.4208984375 55.11297607421875 13868.791015625 55.11613082885742 16612.83203125 55.119956970214844 17329.4375 55.12480926513672 27761.70703125 55.12800979614258 28793.25 55.131431579589844 23964.306640625 55.13356399536133 15936.6767578125 55.13648223876953 11497.9609375 55.140464782714844 25471.701171875 55.143516540527344 24223.767578125 55.15034484863281 19541.43359375 55.15470504760742 12425.5078125 55.15774917602539 21846.384765625 55.160316467285156 23234.599609375 55.163333892822266 20853.2109375 55.1668701171875 13266.1044921875 55.17110824584961 5308.5244140625 55.174461364746094 14129.1337890625 55.17838668823242 7127.0546875 55.18136978149414 11999.580078125 55.184471130371094 18000.01171875 55.19008255004883 6564.49365234375 55.19304275512695 12105.0546875 55.19633102416992 21060.341796875 55.205047607421875 13596.1552734375 55.20811080932617 17494.548828125 55.217254638671875 7531.43212890625 55.22007751464844 13067.8818359375 55.22871017456055 6463.33447265625 55.232173919677734 7070.203125 55.24143600463867 5749.20556640625 55.24427795410156 7944.7783203125 55.2520751953125 5720.4375 60.099544525146484 4414.21630859375 62.887123107910156 4873.22705078125 67.77772521972656 5240.1494140625 70.78241729736328 5854.603515625 70.78617095947266 6933.099609375 70.79163360595703 8684.3359375 70.79911804199219 8725.5146484375 70.80431365966797 16296.861328125 70.80952453613281 12148.736328125 70.81275939941406 12181.6103515625 70.81644439697266 8985.642578125 70.82281494140625 18530.951171875 70.83001708984375 9573.6630859375 70.83247375488281 8359.650390625 70.83582305908203 10044.560546875 70.84291076660156 16414.24609375 70.84827423095703 13233.298828125 70.85123443603516 12337.509765625 70.86067962646484 8813.4755859375 70.86457061767578 8044.61767578125 70.86931610107422 5044.03857421875 70.87186431884766 4694.2509765625 70.88238525390625 13318.2099609375 70.89999389648438 11654.6181640625 70.91683197021484 6974.9423828125 70.9214096069336 6493.30224609375 85.29549407958984 15218.001953125 85.30255126953125 5297.8515625 85.30945587158203 5597.59814453125 85.36878204345703 5460.14599609375 88.47743225097656 5052.70458984375 94.24819946289062 7318.568359375 94.25818634033203 7790.02880859375 94.26435089111328 10844.7548828125 94.27176666259766 12405.287109375 94.28662872314453 11617.02734375 94.29857635498047 9099.916015625 94.31653594970703 13370.35546875 94.32701873779297 6552.2724609375 94.3441390991211 6800.044921875 94.3519515991211 8005.734375 94.37833404541016 12024.4208984375 94.39033508300781 5233.701171875 94.39950561523438 5546.98876953125 94.40486145019531 8133.84814453125 94.42964935302734 5071.79150390625 95.92794799804688 5024.052734375 102.08116912841797 5717.9873046875 108.04557037353516 112086.625 131.64456176757812 6616.98046875 131.65597534179688 6442.751953125 131.6721649169922 8889.2978515625 131.68902587890625 9741.5390625 131.69973754882812 7511.083984375 131.71597290039062 6196.39794921875 131.73133850097656 9032.5166015625 131.75225830078125 10425.779296875 131.79531860351562 7895.80859375 131.8221893310547 6098.203125 131.83340454101562 5845.009765625 131.85107421875 5376.93798828125 137.15786743164062 5052.49658203125 152.57659912109375 4650.81201171875 153.35926818847656 5807.9521484375 157.9897918701172 4538.9658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677336 PEPMASS=305.077728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677336 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677336 SCANS=405 70.806396484375 5032.07421875 70.80953216552734 13671.3896484375 70.81735229492188 9323.345703125 70.82762908935547 19416.201171875 70.83733367919922 11739.828125 70.84709930419922 14905.4052734375 70.8528823852539 14431.76953125 70.8602523803711 7027.880859375 70.86978912353516 6833.2626953125 70.87599182128906 12458.599609375 70.88059997558594 16545.474609375 70.88906860351562 15045.2763671875 70.89655303955078 7937.064453125 70.9043197631836 7558.51708984375 70.91429901123047 6199.39990234375 70.91901397705078 5719.52197265625 70.93199157714844 5788.6884765625 70.93785095214844 6400.06689453125 70.94273376464844 6664.04150390625 85.29637908935547 9094.0185546875 85.30133819580078 7021.7412109375 88.41046905517578 5324.650390625 94.26644134521484 5584.0986328125 94.27021789550781 6417.9794921875 94.27874755859375 6821.95361328125 94.28856658935547 12040.2919921875 94.29353332519531 14499.1611328125 94.29973602294922 9704.234375 94.30831909179688 7492.607421875 94.32318878173828 10412.9111328125 94.33296966552734 5108.34619140625 94.33647918701172 10268.0537109375 94.34768676757812 7470.5205078125 94.36997985839844 12076.0400390625 94.3772964477539 10927.1455078125 94.38211822509766 11097.271484375 94.40129089355469 8894.5654296875 94.40557861328125 6588.9853515625 94.41072845458984 6845.517578125 94.42813873291016 8236.7998046875 94.45399475097656 7573.908203125 95.21939086914062 4739.0908203125 102.685791015625 4633.9912109375 104.54248046875 4970.71875 107.69132995605469 5368.220703125 108.04507446289062 7679.2109375 122.683349609375 5518.658203125 131.2169647216797 5561.384765625 131.6563262939453 5189.0869140625 131.69224548339844 9936.4599609375 131.70843505859375 7432.57080078125 131.72837829589844 7813.61181640625 131.76394653320312 6914.26806640625 131.77801513671875 4802.95703125 131.7873992919922 8955.4892578125 131.82691955566406 6879.77294921875 139.60948181152344 5364.7724609375 152.0353546142578 83393.1796875 162.2268524169922 4816.74169921875 173.5314178466797 5484.693359375 184.2667999267578 5238.09521484375 192.28709411621094 5764.1396484375 196.69850158691406 8004.82373046875 196.71324157714844 11239.1455078125 196.72447204589844 7320.7890625 196.74562072753906 8672.650390625 196.77993774414062 8581.048828125 196.81198120117188 7287.01611328125 196.84951782226562 6918.482421875 196.8730010986328 13977.5634765625 196.95977783203125 9830.732421875 196.9768829345703 5440.72998046875 197.0415802001953 11431.19921875 197.09844970703125 4846.96337890625 197.12184143066406 5110.8505859375 198.59588623046875 4887.73974609375 198.9227294921875 9312.4912109375 199.72378540039062 12695.1640625 205.68914794921875 6516.81640625 223.16444396972656 4886.638671875 228.8879852294922 6574.52587890625 245.10267639160156 4638.44970703125 260.3268737792969 10029.9521484375 271.1448059082031 13187.087890625 278.4783020019531 5985.02001953125 283.86358642578125 17022.03125 288.9051818847656 5432.22900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677337 PEPMASS=327.060028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677337 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677337 SCANS=408 80.0244369506836 5117.353515625 81.1443862915039 4689.40966796875 82.74725341796875 5065.1259765625 85.29009246826172 13785.9755859375 85.29908752441406 4742.41259765625 85.30341339111328 6280.93115234375 85.32942199707031 5055.11279296875 94.23763275146484 7086.93017578125 94.24356079101562 6526.19091796875 94.25909423828125 10313.6884765625 94.26600646972656 16133.802734375 94.28162384033203 10705.9306640625 94.30944061279297 8182.05712890625 94.3193130493164 10344.2021484375 94.3363037109375 10284.517578125 94.34569549560547 11303.6435546875 94.36406707763672 9367.19921875 94.37061309814453 11411.7431640625 94.39081573486328 7098.7373046875 94.42294311523438 7254.38037109375 94.47167205810547 6290.82275390625 95.21360778808594 5842.55810546875 96.61367797851562 4985.23681640625 99.27684783935547 4166.6376953125 104.55369567871094 5053.34765625 108.04582214355469 17195.705078125 113.36309051513672 5657.36962890625 131.211669921875 6358.19482421875 131.63746643066406 7386.0927734375 131.6480712890625 7744.80810546875 131.65960693359375 8963.8720703125 131.68106079101562 12356.1318359375 131.7051544189453 8837.083984375 131.73707580566406 4840.60791015625 131.7477569580078 6938.509765625 131.76747131347656 9875.5908203125 131.78414916992188 4280.5712890625 152.0352325439453 129891.78125 157.39524841308594 5849.5029296875 157.48419189453125 5145.68505859375 169.372314453125 5105.71142578125 173.4656524658203 4460.6044921875 173.526123046875 6511.33740234375 192.2753448486328 11215.70703125 196.65682983398438 12751.3828125 196.69601440429688 11083.21875 196.73431396484375 12931.0869140625 196.7687225341797 6998.09228515625 196.7999267578125 7530.99560546875 196.83468627929688 7793.48828125 196.85450744628906 11839.712890625 196.8911590576172 5641.7744140625 196.91554260253906 8387.1259765625 196.93421936035156 7916.61083984375 197.07679748535156 7396.06982421875 198.9246826171875 8793.9716796875 199.72576904296875 13604.6884765625 205.69102478027344 6579.75146484375 216.29232788085938 4971.32666015625 227.3068084716797 4388.8232421875 227.32125854492188 4366.822265625 231.68682861328125 5130.12060546875 260.3255615234375 7264.146484375 271.1378173828125 15673.3701171875 279.287841796875 6022.1474609375 279.8091735839844 4507.85498046875 280.4944152832031 6924.78271484375 283.8626403808594 12179.9404296875 325.20147705078125 5254.65234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677338 PEPMASS=152.035339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677338 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677338 SCANS=450 55.18256378173828 6678.72802734375 55.18571853637695 10550.2646484375 55.19428634643555 14770.482421875 55.19744110107422 28841.34765625 55.2021484375 18662.09375 55.20566177368164 28959.02734375 55.20942306518555 26522.2421875 55.2137451171875 9921.6611328125 55.218605041503906 32266.416015625 55.22175598144531 18823.439453125 55.22425842285156 16359.875 55.227134704589844 12637.177734375 55.229888916015625 11009.6005859375 55.23202133178711 20602.525390625 55.23487091064453 27123.150390625 55.23772430419922 18902.150390625 55.24081802368164 13988.5771484375 55.24404525756836 15312.8505859375 55.24791717529297 6028.6962890625 55.25199890136719 8779.0576171875 55.255653381347656 11833.587890625 55.25889205932617 22196.900390625 55.26202392578125 8808.529296875 55.267642974853516 10627.203125 55.27082443237305 23093.689453125 55.27387619018555 11747.2294921875 55.279388427734375 10005.1416015625 55.282649993896484 17311.841796875 55.285804748535156 9747.78125 55.29460525512695 12071.533203125 55.29755401611328 7994.7021484375 55.30617904663086 8981.9794921875 55.30951690673828 6852.8857421875 55.318580627441406 6017.421875 55.33086395263672 5663.5859375 64.22442626953125 4911.06494140625 66.2838363647461 4749.00048828125 66.4161148071289 4835.791015625 70.88566589355469 5959.3310546875 70.8889389038086 6815.5224609375 70.89214324951172 11549.6474609375 70.89769744873047 11288.2685546875 70.904052734375 15835.662109375 70.90892028808594 17133.232421875 70.91278839111328 15279.7041015625 70.91743469238281 7282.08349609375 70.92298889160156 18015.513671875 70.92860412597656 6834.89599609375 70.93115234375 8010.80615234375 70.94252014160156 17075.982421875 70.94678497314453 9264.9365234375 70.95091247558594 9933.0625 70.9594955444336 8677.77734375 70.96478271484375 14939.0517578125 70.97755432128906 7403.02099609375 70.98185729980469 12270.5029296875 70.99541473388672 7619.470703125 70.99903869628906 12766.966796875 71.01618194580078 9237.6337890625 71.03372192382812 6021.822265625 72.2742691040039 4956.3154296875 77.54438018798828 4777.60546875 85.29255676269531 18750.03125 85.46188354492188 5042.365234375 89.97714233398438 5067.83642578125 94.37419128417969 5247.0654296875 94.38031768798828 7447.8125 94.38906860351562 8753.3388671875 94.39785766601562 12396.322265625 94.4048080444336 10497.5703125 94.41226959228516 12192.8388671875 94.417236328125 8227.5849609375 94.42098236083984 8523.462890625 94.42476654052734 11419.7109375 94.43314361572266 8177.28125 94.44932556152344 9632.412109375 94.45641326904297 6674.5107421875 94.4638442993164 6625.8154296875 94.48465728759766 5831.3564453125 94.49067687988281 6973.34521484375 94.5048828125 7566.23193359375 94.51026153564453 8739.630859375 94.53085327148438 8155.8095703125 94.53772735595703 5337.86865234375 96.99363708496094 4525.294921875 103.18666076660156 5701.36669921875 108.04563903808594 214587.890625 114.95848846435547 5125.091796875 123.87026977539062 7689.86669921875 126.21993255615234 5366.52197265625 131.22560119628906 9715.6318359375 131.81280517578125 7969.4755859375 131.83334350585938 6340.43408203125 131.84078979492188 6037.64306640625 131.85540771484375 12393.3212890625 131.87637329101562 11572.8291015625 131.90220642089844 12104.1494140625 131.9352264404297 7790.7109375 131.9529266357422 5962.091796875 131.9844512939453 6771.45068359375 132.00860595703125 5998.04248046875 137.47930908203125 5262.8662109375 158.5439453125 6463.09765625 161.2269744873047 5797.37890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677339 PEPMASS=305.077911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677339 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677339 SCANS=413 70.8779067993164 6097.8369140625 70.88209533691406 5355.79443359375 70.89495849609375 11935.208984375 70.89875793457031 13087.751953125 70.90658569335938 9678.96484375 70.91219329833984 21283.880859375 70.91661834716797 16122.7177734375 70.92162322998047 7269.05078125 70.92416381835938 11325.19140625 70.92967224121094 16078.5068359375 70.93388366699219 16383.4716796875 70.9380111694336 9551.859375 70.9496841430664 14712.958984375 70.95989990234375 10164.470703125 70.96747589111328 15553.3544921875 70.98088836669922 10365.275390625 70.98553466796875 7692.85791015625 70.99755096435547 8883.7705078125 71.0042953491211 6309.19091796875 71.01531219482422 9145.771484375 71.02156829833984 5230.54345703125 71.85938262939453 4949.71337890625 76.57538604736328 5292.18310546875 85.26799011230469 6519.8984375 85.28203582763672 16794.775390625 85.29569244384766 7036.02685546875 85.32157897949219 5178.607421875 85.93956756591797 5133.33056640625 94.38392639160156 11203.1396484375 94.40293884277344 11615.9619140625 94.4090347290039 14495.525390625 94.42489624023438 7443.51416015625 94.43112182617188 12101.5390625 94.43699645996094 9903.615234375 94.46161651611328 13538.177734375 94.48878479003906 7464.05712890625 94.51611328125 5621.57470703125 94.51992797851562 6566.68115234375 94.54371643066406 5132.98046875 100.8227310180664 4417.23779296875 100.82646942138672 4370.337890625 113.42152404785156 6462.36865234375 119.49808502197266 5652.73974609375 121.45223999023438 4701.2978515625 131.22640991210938 7987.64306640625 131.8410186767578 6264.8974609375 131.8487091064453 7908.74853515625 131.85777282714844 11405.1181640625 131.8775177001953 9968.6103515625 131.8867645263672 9505.7666015625 131.91212463378906 5284.4892578125 131.92054748535156 6932.19482421875 131.93460083007812 9610.412109375 143.07569885253906 5081.64697265625 152.0352783203125 135590.828125 166.6281280517578 10205.4306640625 168.4963836669922 6208.39501953125 181.0553436279297 4627.11279296875 181.06797790527344 5819.287109375 192.29595947265625 10877.248046875 196.93496704101562 5749.1953125 196.9533233642578 11694.2080078125 196.9696807861328 11477.0966796875 196.9889373779297 10359.31640625 197.03529357910156 5831.67724609375 197.04945373535156 9528.873046875 197.0677490234375 10353.6806640625 197.0897216796875 7123.9892578125 197.1135711669922 10458.51171875 197.19187927246094 10916.85546875 199.712890625 7726.91650390625 205.7134246826172 7623.68603515625 223.0644989013672 6424.63037109375 239.2078094482422 4807.822265625 240.4746551513672 4862.81298828125 260.356201171875 9596.3349609375 271.1692199707031 11483.689453125 274.48419189453125 5471.27587890625 282.074462890625 5266.10791015625 283.86114501953125 18981.806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677340 PEPMASS=327.059601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677340 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677340 SCANS=416 83.79277801513672 4705.74267578125 85.28301239013672 17698.048828125 85.51283264160156 4501.904296875 94.38050842285156 5271.99853515625 94.38627624511719 8361.9228515625 94.39786529541016 9597.7197265625 94.40472412109375 8206.677734375 94.41230010986328 15932.580078125 94.41966247558594 5582.197265625 94.42610931396484 10163.171875 94.43224334716797 15312.19921875 94.45902252197266 10104.8603515625 94.48558044433594 11854.099609375 94.50309753417969 5261.2783203125 94.5114517211914 9338.3251953125 94.52806091308594 6434.775390625 95.84294891357422 5193.7890625 103.24901580810547 4770.9248046875 107.56517791748047 6517.5126953125 108.04539489746094 16325.330078125 124.29115295410156 5972.2421875 131.2313690185547 7805.06494140625 131.8553466796875 9877.2568359375 131.87753295898438 9300.412109375 131.90577697753906 5918.982421875 131.92315673828125 9859.6455078125 131.9329071044922 9497.7705078125 131.9429168701172 6112.55224609375 131.9772491455078 4574.48291015625 131.9837646484375 4864.51611328125 137.57008361816406 5512.22412109375 152.0352325439453 176929.875 166.62940979003906 5975.765625 190.9099578857422 6231.4541015625 190.98849487304688 6335.6884765625 191.00967407226562 6821.50634765625 191.0305633544922 10754.298828125 191.0403594970703 10875.6943359375 191.1053924560547 54157.8125 191.18592834472656 10800.630859375 191.2278289794922 7937.59423828125 191.62306213378906 5393.35498046875 192.30282592773438 10294.4599609375 196.95106506347656 10592.0830078125 196.9622344970703 10910.0634765625 196.991455078125 10627.892578125 197.0419158935547 8707.400390625 197.05413818359375 8757.736328125 197.07037353515625 14480.095703125 197.08905029296875 5314.05859375 197.10739135742188 8209.4970703125 197.18467712402344 13049.9326171875 198.90968322753906 8680.3984375 199.71690368652344 6350.82373046875 205.72056579589844 5761.39990234375 237.57363891601562 6528.599609375 250.2667694091797 5661.958984375 260.3614807128906 10585.0498046875 271.17718505859375 14491.419921875 280.46453857421875 7797.7939453125 283.862548828125 16377.486328125 286.7884521484375 5845.86474609375 294.0041198730469 6327.77978515625 325.62237548828125 5606.68017578125 325.7228088378906 6886.373046875 325.8534240722656 6676.49853515625 326.0140686035156 6692.07861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677341 PEPMASS=152.035675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677341 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677341 SCANS=413 50.05998992919922 5391.28369140625 55.65800476074219 5099.40478515625 55.660037994384766 5374.22412109375 55.666324615478516 10873.5341796875 55.66903305053711 22356.578125 55.67188262939453 13719.8681640625 55.678672790527344 16260.5966796875 55.6810188293457 37267.8671875 55.68536376953125 22333.501953125 55.68881607055664 13739.607421875 55.69451141357422 16700.484375 55.69766616821289 27613.2734375 55.699859619140625 22972.341796875 55.702396392822266 18368.845703125 55.705291748046875 18432.966796875 55.708091735839844 10400.470703125 55.710697174072266 15218.6318359375 55.71599578857422 11415.587890625 55.717811584472656 13737.8505859375 55.72270202636719 16430.556640625 55.72737121582031 6243.35107421875 55.73251724243164 21265.228515625 55.73617935180664 9921.08984375 55.73994827270508 7645.77587890625 55.74192810058594 6737.43212890625 55.744503021240234 22204.111328125 55.74853515625 8374.0986328125 55.751930236816406 6279.07421875 55.75644302368164 18028.0234375 55.760841369628906 7420.34814453125 55.76386642456055 6886.63330078125 55.76862335205078 10303.001953125 55.771610260009766 4840.361328125 55.772727966308594 5265.091796875 55.77621078491211 4649.75390625 55.77694320678711 4474.19775390625 55.78089141845703 9067.3349609375 55.78954315185547 4316.52392578125 55.79304122924805 7949.02490234375 64.85220336914062 5110.39892578125 67.80030822753906 4950.4228515625 70.66119384765625 4816.40234375 71.49762725830078 7940.18408203125 71.50094604492188 9848.8759765625 71.50643920898438 8316.19921875 71.5111083984375 7565.09619140625 71.5150375366211 18342.16796875 71.51805114746094 21535.767578125 71.52625274658203 4148.6357421875 71.53480529785156 15562.7802734375 71.53935241699219 21497.400390625 71.54911041259766 16386.92578125 71.55805206298828 13276.0234375 71.5751724243164 11961.48828125 71.58025360107422 5314.416015625 71.58502197265625 6458.45361328125 71.58989715576172 11455.638671875 71.59308624267578 8601.99609375 71.60328674316406 10917.95703125 71.60733795166016 10471.4755859375 71.61163330078125 5970.41357421875 71.6152572631836 5900.60693359375 71.62042236328125 7217.22998046875 79.09691619873047 6164.47607421875 82.10377502441406 4724.77685546875 85.17643737792969 5915.48876953125 85.18321990966797 14365.03125 86.37003326416016 6306.33203125 87.1701431274414 4497.412109375 95.19123077392578 6095.94775390625 95.20956420898438 14981.115234375 95.21755981445312 8016.16796875 95.22449493408203 6591.96484375 95.23587036132812 17183.64453125 95.24207305908203 9618.8837890625 95.25592803955078 12001.806640625 95.2696762084961 10639.904296875 95.29680633544922 9924.6943359375 95.30455780029297 6732.35595703125 95.31266021728516 6049.4873046875 95.33209991455078 6204.54150390625 95.36631774902344 6191.93505859375 95.39347076416016 4645.2216796875 103.99197387695312 5272.21728515625 104.57939147949219 5589.25927734375 107.9999008178711 5449.8662109375 108.00405883789062 5845.7568359375 108.01006317138672 7989.60546875 108.01434326171875 8616.4501953125 108.01775360107422 9516.107421875 108.0240707397461 12704.1865234375 108.03087615966797 14807.0703125 108.04588317871094 2746608.5 108.06148529052734 15642.6962890625 108.06703186035156 10269.935546875 108.07144927978516 10084.314453125 108.0755386352539 7720.1181640625 108.07861328125 8699.9130859375 108.08262634277344 5146.525390625 108.08800506591797 7473.3408203125 108.09199523925781 5444.19287109375 108.09635925292969 5165.96630859375 108.09851837158203 5151.84228515625 127.4336929321289 4698.69287109375 128.39578247070312 4999.33642578125 131.24371337890625 5953.71240234375 132.9463348388672 6254.60302734375 132.96554565429688 6910.67626953125 132.97845458984375 7387.76220703125 132.9906463623047 6417.1142578125 132.99830627441406 5908.16064453125 133.010498046875 12710.6923828125 133.06500244140625 7266.24609375 133.0778350830078 7820.36279296875 133.1234130859375 7187.5107421875 134.02371215820312 7527.82177734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677342 PEPMASS=305.078461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677342 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677342 SCANS=394 71.50251770019531 11029.955078125 71.50728607177734 12501.5712890625 71.5155029296875 16902.76171875 71.5192642211914 10159.51171875 71.52587127685547 20038.54296875 71.5326919555664 20491.720703125 71.53792572021484 8394.796875 71.54154968261719 5961.81298828125 71.54727172851562 10047.3515625 71.5509033203125 13960.3447265625 71.55879974365234 6604.59326171875 71.56149291992188 6590.619140625 71.56878662109375 8057.13525390625 71.57231140136719 8797.056640625 71.57555389404297 10273.6630859375 71.5869140625 12282.052734375 71.59037780761719 11098.576171875 71.60430908203125 9619.3681640625 71.60772705078125 10311.8779296875 71.62638854980469 5245.77001953125 71.6393814086914 6516.46728515625 75.76603698730469 4925.873046875 81.6717529296875 4538.2099609375 82.53660583496094 5046.94140625 85.16876220703125 9491.470703125 85.17575073242188 12103.6865234375 85.18897247314453 8581.5390625 86.33047485351562 5476.22265625 95.18639373779297 6857.10693359375 95.206298828125 7393.50439453125 95.21204376220703 8120.90185546875 95.22061920166016 13450.5087890625 95.23341369628906 15638.876953125 95.24378967285156 6110.50244140625 95.25051879882812 5329.37060546875 95.2562484741211 9268.9453125 95.29940032958984 10677.8134765625 95.30909729003906 7224.251953125 95.31536102294922 10531.333984375 95.32211303710938 7620.27490234375 95.32584381103516 8772.7080078125 95.34261322021484 5524.271484375 95.35407257080078 5080.796875 108.04597473144531 11937.671875 131.2413787841797 6953.6796875 132.96742248535156 5444.68408203125 132.98419189453125 8636.8935546875 132.99476623535156 10017.669921875 133.01258850097656 9052.6240234375 133.0335693359375 9194.5859375 133.05126953125 6417.10498046875 133.07044982910156 7617.029296875 133.1139373779297 5576.88916015625 152.0355682373047 463744.78125 157.43008422851562 6055.65625 166.624267578125 5020.24951171875 188.54196166992188 4980.7900390625 191.09967041015625 21407.119140625 191.12185668945312 17863.951171875 192.31861877441406 8779.8876953125 198.6097412109375 5867.1962890625 198.6409912109375 9214.70703125 198.6508026123047 9943.482421875 198.6654052734375 9119.5673828125 198.68617248535156 10422.291015625 198.7255859375 9012.4990234375 198.79039001464844 8622.822265625 198.81787109375 10649.0849609375 198.86927795410156 8861.1328125 198.90199279785156 7852.93505859375 199.4571533203125 13391.43359375 205.66244506835938 5960.8740234375 260.2970886230469 7569.41259765625 271.1980895996094 12444.6943359375 273.40283203125 4923.04931640625 273.6133117675781 6833.26318359375 280.25115966796875 5955.32373046875 283.86083984375 18156.896484375 308.4499206542969 4838.216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677343 PEPMASS=327.060455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677343 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677343 SCANS=405 83.6612548828125 5174.8037109375 84.11048889160156 5273.39013671875 85.1631851196289 6770.33837890625 85.17745971679688 17714.98046875 86.32940673828125 5016.05419921875 89.58341217041016 5597.4716796875 92.96326446533203 5342.92431640625 95.20769500732422 7664.0380859375 95.2332534790039 22119.27734375 95.240234375 5450.87744140625 95.24932861328125 7813.37158203125 95.25881958007812 11005.8447265625 95.26593017578125 9243.6240234375 95.27213287353516 6223.634765625 95.2791748046875 8502.67578125 95.30488586425781 5758.56005859375 95.32889556884766 10120.8359375 95.34720611572266 8809.2880859375 95.35475158691406 7796.759765625 108.04556274414062 22092.03125 112.1457290649414 4976.771484375 115.03398132324219 4364.6044921875 120.53704071044922 4712.32421875 124.7486801147461 4462.1279296875 131.24813842773438 7418.72998046875 133.0027618408203 12019.9033203125 133.0440673828125 13684.0791015625 133.07606506347656 7686.736328125 133.1002960205078 9803.5205078125 133.11810302734375 5429.5146484375 133.14520263671875 7348.1591796875 133.1663055419922 4726.853515625 152.03553771972656 252639.3125 166.37742614746094 4912.18994140625 173.57305908203125 5131.53955078125 182.2184600830078 4755.9443359375 192.3255157470703 8916.7177734375 198.68434143066406 10842.34765625 198.7181854248047 8930.900390625 198.73851013183594 16082.140625 198.7962646484375 10979.1708984375 198.84225463867188 11100.6220703125 198.8767547607422 7296.88623046875 198.9246826171875 10136.3212890625 198.95384216308594 6150.18505859375 199.45700073242188 13246.1171875 205.65309143066406 5463.06494140625 260.2796630859375 9044.96484375 270.1649475097656 5121.25 271.2113037109375 13343.0703125 280.4574890136719 5741.42236328125 280.6474609375 6717.5205078125 280.83624267578125 5140.6484375 282.0501708984375 5537.02734375 283.86395263671875 16814.736328125 291.9212646484375 4836.8330078125 328.6340637207031 7240.3505859375 328.7330627441406 6176.224609375 339.9615478515625 11931.2177734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677344 PEPMASS=152.035568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677344 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677344 SCANS=377 55.76802444458008 7911.87939453125 55.7711181640625 13110.5185546875 55.7801628112793 24043.392578125 55.78337097167969 30642.33984375 55.7889518737793 16864.984375 55.79198455810547 18659.6015625 55.795684814453125 39292.25390625 55.798519134521484 7529.35400390625 55.80113220214844 29585.115234375 55.80522918701172 26168.001953125 55.808658599853516 20783.474609375 55.81325912475586 9737.0810546875 55.816097259521484 7323.439453125 55.818603515625 9595.8828125 55.8215446472168 14334.2587890625 55.82539367675781 27079.75390625 55.83126449584961 10907.5888671875 55.8343391418457 4243.2939453125 55.83744812011719 18146.462890625 55.84149169921875 15669.4697265625 55.846797943115234 10506.3916015625 55.85108184814453 8142.03662109375 55.85371398925781 15899.2587890625 55.85606002807617 8307.3134765625 55.85960006713867 11562.8798828125 55.86334228515625 11131.89453125 55.86592483520508 13505.1767578125 55.871307373046875 9016.595703125 55.875572204589844 8214.048828125 55.87765884399414 13173.8486328125 55.88455581665039 6745.3193359375 55.8878059387207 8227.748046875 55.88991165161133 8086.076171875 55.914161682128906 5629.26806640625 59.104095458984375 4730.083984375 59.959434509277344 5111.03076171875 63.30133819580078 4498.79443359375 68.84161376953125 4674.552734375 69.84521484375 4609.9873046875 71.6446533203125 13908.0576171875 71.6474609375 9747.8427734375 71.65738677978516 6893.044921875 71.66305541992188 18673.2578125 71.6653060913086 18888.833984375 71.67096710205078 10244.509765625 71.67366027832031 11067.814453125 71.67695617675781 13297.5888671875 71.68119812011719 8426.466796875 71.69328308105469 8021.07275390625 71.6963882446289 5039.00439453125 71.70077514648438 19200.927734375 71.70576477050781 12962.740234375 71.71472930908203 8757.4267578125 71.73319244384766 12275.0283203125 71.73876953125 6198.92333984375 71.7438735961914 8368.1396484375 71.7505874633789 10156.474609375 71.76863098144531 9605.4833984375 74.59400939941406 4392.494140625 85.17280578613281 11282.5341796875 85.18201446533203 6064.18896484375 95.37387084960938 7098.37451171875 95.37956237792969 5943.71923828125 95.39988708496094 7441.740234375 95.40699768066406 15651.7255859375 95.41940307617188 12843.8681640625 95.44831085205078 6869.7255859375 95.461181640625 11965.3525390625 95.48239135742188 9082.6318359375 95.49056243896484 5957.21923828125 95.51026916503906 8854.6357421875 95.5228500366211 5005.41748046875 95.53736877441406 11295.201171875 95.56513977050781 9820.31640625 95.59156036376953 6845.05126953125 98.45494842529297 4773.8037109375 107.59716033935547 5113.3916015625 107.98634338378906 5853.50537109375 107.99050903320312 6169.927734375 107.99738311767578 8189.1953125 108.00310516357422 6975.0703125 108.00678253173828 8536.1064453125 108.01414489746094 13608.5107421875 108.0179214477539 11229.8896484375 108.02375793457031 18901.73828125 108.02775573730469 20400.103515625 108.03347778320312 19578.771484375 108.0458755493164 3612497.0 108.06129455566406 25339.19140625 108.06692504882812 13271.6669921875 108.07080078125 13700.3779296875 108.07501983642578 10513.6962890625 108.07838439941406 11055.0302734375 108.08523559570312 8889.26953125 108.09192657470703 7928.93603515625 108.09844207763672 7011.4970703125 108.10292053222656 4606.8564453125 108.10823822021484 6010.69677734375 131.24668884277344 9698.529296875 133.24420166015625 9950.572265625 133.25299072265625 5697.10693359375 133.2646942138672 6768.12109375 133.27035522460938 4911.77734375 133.28814697265625 6889.67236328125 133.30137634277344 6414.36181640625 133.30926513671875 9531.91796875 133.3338165283203 10690.2041015625 133.36093139648438 6828.91259765625 133.36822509765625 6161.20361328125 133.4068603515625 5385.4755859375 133.413818359375 6757.634765625 134.0251007080078 7985.49072265625 144.1544189453125 5602.81591796875 149.2078857421875 5428.1728515625 152.0344696044922 5504.62158203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677345 PEPMASS=305.078522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677345 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677345 SCANS=381 71.63626098632812 9443.1572265625 71.6405029296875 18423.451171875 71.65296173095703 12083.2705078125 71.65835571289062 28613.83203125 71.66621398925781 19979.599609375 71.66938781738281 10808.9384765625 71.67253875732422 8100.3955078125 71.68572998046875 6951.4228515625 71.69324493408203 23227.63671875 71.69743347167969 6292.60986328125 71.70169830322266 8642.1826171875 71.70703887939453 9498.2763671875 71.71092224121094 10588.255859375 71.71942901611328 5799.71728515625 71.72470092773438 14851.9208984375 71.73068237304688 4774.30078125 71.74248504638672 16411.1953125 71.7599105834961 12187.8876953125 73.99777221679688 4760.421875 80.07235717773438 4610.98779296875 80.5455322265625 5223.02392578125 80.65740203857422 5365.462890625 85.17745208740234 14991.947265625 85.19025421142578 6085.88232421875 85.66785430908203 4324.66796875 95.23910522460938 5749.06640625 95.36953735351562 7744.06591796875 95.3977279663086 16935.748046875 95.4100570678711 10650.26171875 95.4263916015625 4847.38037109375 95.43476867675781 7480.39892578125 95.43827819824219 6773.68701171875 95.45112609863281 10304.80859375 95.46417236328125 5743.24365234375 95.47294616699219 8264.306640625 95.47779083251953 6929.18505859375 95.50029754638672 8893.0673828125 95.50957489013672 5230.14208984375 95.52119445800781 10832.0869140625 95.5262222290039 9433.4853515625 95.55400848388672 7958.78173828125 95.58208465576172 5068.00390625 101.682373046875 5791.6328125 117.87518310546875 5232.59326171875 123.96475219726562 4976.24169921875 131.2465362548828 8463.0419921875 133.2374725341797 14622.568359375 133.28256225585938 10731.7763671875 133.29434204101562 4536.82275390625 133.31903076171875 10311.7421875 133.3350830078125 6735.14013671875 133.3457489013672 6217.50830078125 133.35491943359375 6344.8134765625 133.3614959716797 4982.76318359375 133.38134765625 5705.90185546875 133.3909149169922 5337.26416015625 143.26170349121094 4872.0087890625 152.03546142578125 326216.21875 177.23846435546875 4990.67333984375 192.32476806640625 10030.4716796875 194.48789978027344 4569.44287109375 198.6478729248047 10675.701171875 199.01351928710938 14360.400390625 199.03160095214844 7241.2666015625 199.0515899658203 7646.91650390625 199.09423828125 17789.986328125 199.193359375 13667.4765625 199.21243286132812 6637.07373046875 199.24273681640625 8448.65234375 199.27378845214844 9175.5126953125 199.3561553955078 10166.2373046875 199.3777618408203 6706.23974609375 199.4314727783203 12401.5673828125 205.65711975097656 8807.4775390625 249.9803009033203 5154.2646484375 251.85462951660156 5708.4345703125 260.28265380859375 9611.7734375 271.21044921875 14434.576171875 283.8631896972656 15585.357421875 291.6455383300781 5720.87841796875 310.0819091796875 6071.8388671875 319.8500671386719 5489.29638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677346 PEPMASS=327.060547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677346 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677346 SCANS=389 84.07508850097656 4382.015625 85.15533447265625 5530.48974609375 85.16907501220703 10704.8193359375 85.17432403564453 6924.4287109375 86.40641784667969 5230.826171875 86.42232513427734 6084.3974609375 93.00365447998047 4616.578125 93.57382202148438 4949.26806640625 95.36420440673828 7034.11279296875 95.3712158203125 6133.62646484375 95.39344787597656 12890.103515625 95.39860534667969 13665.337890625 95.40603637695312 10177.04296875 95.43096923828125 8630.544921875 95.44353485107422 9642.1064453125 95.45379638671875 7605.3759765625 95.4642105102539 8123.30126953125 95.47562408447266 5073.00244140625 95.4824447631836 6700.77490234375 95.4906234741211 9535.966796875 95.49665069580078 5197.52392578125 95.50458526611328 4633.6796875 95.51885986328125 11298.064453125 95.5453109741211 7345.8408203125 98.203369140625 5891.6982421875 108.04583740234375 24223.63671875 115.40238952636719 5183.24755859375 120.536376953125 5332.4189453125 131.2479248046875 7044.24755859375 133.1864013671875 7016.935546875 133.2328338623047 13054.52734375 133.2453155517578 7173.68798828125 133.2797088623047 9899.751953125 133.3053741455078 7459.32421875 133.32763671875 6611.0634765625 133.34071350097656 8699.5595703125 133.3858642578125 7663.0205078125 152.03553771972656 247530.09375 166.58056640625 6557.353515625 184.22450256347656 5247.896484375 192.3280487060547 9287.5419921875 198.22288513183594 4884.33056640625 198.6505584716797 6920.91015625 199.00302124023438 12314.2158203125 199.02288818359375 13447.1552734375 199.08518981933594 18230.130859375 199.1096649169922 7181.49267578125 199.12661743164062 6611.98828125 199.14877319335938 4768.0380859375 199.18565368652344 11311.6162109375 199.20474243164062 7722.99853515625 199.26837158203125 9510.458984375 199.43385314941406 10902.833984375 205.65750122070312 6047.56884765625 233.2061767578125 4361.7822265625 235.7523956298828 5411.87060546875 254.49082946777344 4994.03515625 260.28436279296875 7016.0234375 271.2090148925781 13312.5615234375 273.6095275878906 9973.1826171875 276.6179504394531 5447.271484375 280.64483642578125 5161.33447265625 283.8633728027344 14267.97265625 325.85870361328125 5307.82958984375 329.0871887207031 8851.96484375 329.12451171875 8068.9208984375 329.29620361328125 5518.751953125 339.9577941894531 9207.1904296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677347 PEPMASS=152.03566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677347 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677347 SCANS=405 55.81543731689453 5410.240234375 55.82440948486328 11696.916015625 55.827632904052734 19327.5 55.83076095581055 20129.052734375 55.83641052246094 12053.8447265625 55.83995819091797 32772.58203125 55.842681884765625 23657.13671875 55.845176696777344 17671.69921875 55.84729766845703 16531.83984375 55.85236740112305 18995.634765625 55.85736846923828 32191.599609375 55.86052703857422 17102.607421875 55.86442184448242 14035.4306640625 55.866859436035156 5593.34326171875 55.868385314941406 7415.68115234375 55.87114715576172 8693.8349609375 55.873756408691406 24366.12890625 55.87831497192383 19201.041015625 55.88233947753906 11341.931640625 55.893741607666016 15617.5654296875 55.899742126464844 13247.4130859375 55.90625 13788.6279296875 55.91205596923828 16674.09375 55.91825866699219 11814.66796875 55.924171447753906 11829.8896484375 55.930294036865234 8704.330078125 55.936283111572266 9276.69921875 55.94255828857422 5631.896484375 55.948890686035156 5502.09814453125 55.97295379638672 5534.8984375 61.97463607788086 4962.76904296875 62.89371871948242 4758.42724609375 64.57083892822266 5178.97509765625 64.98361206054688 4999.75732421875 67.38823699951172 6508.5751953125 69.1785888671875 4770.39501953125 70.5933609008789 5103.73193359375 71.70024108886719 5542.5234375 71.70459747314453 8464.0244140625 71.70818328857422 5456.361328125 71.71244049072266 6755.60302734375 71.71869659423828 13120.5498046875 71.72240447998047 23100.11328125 71.72607421875 11415.029296875 71.73177337646484 11104.2294921875 71.73658752441406 11349.6767578125 71.73992156982422 17116.767578125 71.74439239501953 22204.8515625 71.76262664794922 9414.55078125 71.76760864257812 14761.873046875 71.77403259277344 10597.8212890625 71.78019714355469 16199.830078125 71.7986068725586 9335.37890625 71.80567169189453 8933.0322265625 71.81793212890625 9219.3232421875 71.82218933105469 7487.67236328125 71.83478546142578 6660.5498046875 71.83987426757812 7280.8046875 85.15737915039062 6983.6279296875 85.17057800292969 10750.048828125 85.25352478027344 4741.8828125 91.01962280273438 6566.541015625 95.48046112060547 13388.4267578125 95.48594665527344 12431.7373046875 95.49462127685547 8806.6103515625 95.50825500488281 15578.71484375 95.5151138305664 5247.90087890625 95.52921295166016 6203.2666015625 95.53949737548828 11727.806640625 95.549560546875 9944.3994140625 95.56145477294922 6372.7763671875 95.57005310058594 11930.77734375 95.59964752197266 10295.359375 95.62765502929688 6708.46923828125 95.65386962890625 4980.7900390625 96.4697036743164 4791.3876953125 98.7700424194336 4680.4609375 101.50991821289062 4816.76953125 102.70996856689453 5066.89453125 107.0379409790039 10691.962890625 107.93539428710938 6131.74072265625 107.9394760131836 5578.36279296875 107.94461059570312 4601.09814453125 107.94890594482422 5929.58251953125 107.95370483398438 6526.88134765625 107.9564437866211 7736.75048828125 107.9621353149414 6614.1142578125 107.96651458740234 9627.6064453125 107.97266387939453 7423.15966796875 107.97697448730469 7430.64990234375 107.9869613647461 11232.943359375 107.99263763427734 9428.2470703125 107.99691009521484 15972.9609375 108.00364685058594 13901.6083984375 108.0074462890625 15597.361328125 108.0154037475586 15562.20703125 108.02069854736328 27859.83984375 108.0274658203125 29637.88671875 108.03402709960938 30065.486328125 108.04588317871094 5454718.5 108.061767578125 29761.259765625 108.06794738769531 26103.583984375 108.07445526123047 22732.748046875 108.08103942871094 16053.6376953125 108.0852279663086 14494.4462890625 108.09181213378906 15425.1162109375 108.09710693359375 8921.9130859375 108.10198974609375 13705.6220703125 108.11245727539062 8210.09375 108.11724090576172 6443.63818359375 108.12229919433594 7722.50927734375 108.12930297851562 6264.88232421875 128.8794708251953 5938.8388671875 131.27130126953125 4910.99658203125 133.3654022216797 6691.16455078125 133.390869140625 9560.5126953125 133.42196655273438 5714.9609375 133.43626403808594 10354.203125 133.44281005859375 6254.791015625 133.45689392089844 6260.98193359375 133.4942626953125 7962.4521484375 133.53968811035156 6569.42578125 134.02525329589844 12810.58203125 152.0354461669922 13962.1953125 157.4361114501953 4775.03173828125 160.4894256591797 4479.87841796875 162.8659210205078 4805.486328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677348 PEPMASS=305.078613 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677348 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677348 SCANS=389 70.84703063964844 5578.72802734375 71.708984375 10655.955078125 71.71334075927734 9858.1904296875 71.7178955078125 12864.89453125 71.72675323486328 15760.8828125 71.7314453125 13449.3466796875 71.7396240234375 9089.3798828125 71.74545288085938 11218.6845703125 71.75151062011719 17598.873046875 71.76363372802734 14118.234375 71.77104187011719 12202.0810546875 71.77983093261719 5296.11767578125 71.78276062011719 6084.58203125 71.78899383544922 9886.236328125 71.79286193847656 5903.43505859375 71.79717254638672 11060.6962890625 71.80162048339844 8685.3671875 71.80712890625 10465.6162109375 71.81473541259766 11246.3916015625 71.81873321533203 9444.392578125 71.83250427246094 8908.365234375 73.41034698486328 4518.3271484375 79.65603637695312 4412.79052734375 85.12647247314453 4648.41357421875 85.16810607910156 5567.720703125 85.17549896240234 18448.787109375 85.18944549560547 4841.2734375 85.95258331298828 4530.9951171875 92.2528076171875 4550.22802734375 95.4730224609375 6844.22802734375 95.49333953857422 9446.5185546875 95.50025177001953 8726.4287109375 95.50816345214844 7675.97265625 95.51664733886719 13333.580078125 95.52357482910156 8774.0361328125 95.54049682617188 8725.861328125 95.55209350585938 5965.1328125 95.58013916015625 6814.29443359375 95.58889770507812 7736.236328125 95.5948715209961 10002.486328125 95.61532592773438 8866.8623046875 95.62239074707031 9245.640625 99.57152557373047 5012.90185546875 108.0450668334961 7662.2900390625 115.67452239990234 5069.43505859375 120.89605712890625 4726.755859375 131.25047302246094 8198.15234375 133.37420654296875 8856.662109375 133.3827667236328 8584.55078125 133.3914337158203 7699.28369140625 133.4020233154297 9491.287109375 133.42095947265625 6777.3251953125 133.43629455566406 8736.0 133.4578857421875 6906.5107421875 133.4732208251953 8549.345703125 133.5162811279297 7472.6982421875 133.56381225585938 5319.9423828125 143.15673828125 4532.6015625 152.03550720214844 340601.84375 158.19468688964844 4377.755859375 160.74745178222656 4395.00341796875 161.89321899414062 5028.009765625 171.9326934814453 4868.4345703125 172.90345764160156 5850.5546875 178.38900756835938 5625.46435546875 192.33416748046875 6956.90625 199.20562744140625 6872.69970703125 199.22779846191406 8245.4609375 199.2484893798828 8725.7470703125 199.2650604248047 7879.46337890625 199.28309631347656 8981.953125 199.32699584960938 12857.2705078125 199.38967895507812 11065.455078125 199.41702270507812 13135.126953125 199.4814453125 8892.935546875 199.5499725341797 6165.23193359375 200.90321350097656 5035.03076171875 205.6440887451172 7487.51220703125 207.09652709960938 4981.51513671875 260.2666320800781 9951.7783203125 271.22003173828125 16020.52734375 279.38177490234375 5754.89599609375 280.5417175292969 4880.759765625 283.8619079589844 12963.8671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677349 PEPMASS=327.060455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxyanthranilic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxyanthranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677349 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677349 SCANS=401 82.17259979248047 4718.57861328125 83.24967956542969 5546.81396484375 85.16810607910156 12772.369140625 85.180908203125 4969.63671875 87.34960174560547 4678.861328125 94.94303131103516 5452.494140625 95.4747085571289 6456.359375 95.48635864257812 10210.7587890625 95.49486541748047 11886.6015625 95.50251007080078 16650.486328125 95.51175689697266 9731.9765625 95.51702880859375 8093.28564453125 95.52781677246094 6134.44921875 95.53285217285156 9924.5068359375 95.53948974609375 8998.8984375 95.54754638671875 13860.4814453125 95.55457305908203 5597.94482421875 95.5585708618164 7004.248046875 95.57040405273438 7050.251953125 95.5751953125 6444.431640625 95.58636474609375 5640.09130859375 95.59721374511719 11082.720703125 95.61580657958984 9999.2578125 95.62413787841797 9675.314453125 99.90151977539062 5330.69677734375 101.22914123535156 4709.57861328125 108.04561614990234 19284.095703125 116.08528900146484 4793.4775390625 118.74498748779297 4958.2001953125 120.7714614868164 5240.33740234375 133.35060119628906 5691.62548828125 133.3772735595703 9781.857421875 133.4019775390625 6387.72216796875 133.42276000976562 11844.6904296875 133.4389190673828 5402.212890625 133.4528045654297 8636.0556640625 133.4740753173828 6888.48583984375 133.48965454101562 10957.396484375 133.52037048339844 5658.3515625 137.6570587158203 5084.58642578125 152.03550720214844 176799.875 171.62716674804688 5321.98681640625 177.63888549804688 4736.92919921875 191.08656311035156 16253.6533203125 191.1156463623047 20631.646484375 198.63348388671875 8906.4306640625 199.19540405273438 7729.07958984375 199.2222137451172 7895.5029296875 199.24281311035156 6211.1591796875 199.26719665527344 5999.6552734375 199.3013458251953 15705.1396484375 199.335205078125 7898.69140625 199.35809326171875 8449.8662109375 199.4013671875 12999.09375 199.42178344726562 20161.8671875 199.48452758789062 10483.67578125 205.63783264160156 7120.32080078125 223.29019165039062 5914.97119140625 236.384521484375 4442.17333984375 240.52041625976562 6295.896484375 240.71170043945312 4779.00634765625 260.2569885253906 9185.34375 271.1939697265625 7519.64501953125 271.2257080078125 11185.44921875 271.2522277832031 5554.6884765625 279.2551574707031 6094.3134765625 279.32476806640625 4495.56103515625 280.6322021484375 5830.63037109375 281.0152587890625 5913.13330078125 283.8622131347656 18276.7421875 329.31585693359375 6088.56787109375 339.92877197265625 11460.7822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677350 PEPMASS=146.061554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_hydroxymethyl_indole_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_hydroxymethyl_indole [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3712.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677350 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677350 SCANS=751 56.17025375366211 4759.67919921875 56.17362976074219 6624.70703125 56.17953872680664 7982.06396484375 56.18231964111328 14768.810546875 56.186378479003906 15086.2529296875 56.18950271606445 15519.83203125 56.19438934326172 24200.97265625 56.19935989379883 25815.6796875 56.202369689941406 23325.138671875 56.20476150512695 20737.134765625 56.208431243896484 24695.759765625 56.21179962158203 24648.154296875 56.218257904052734 15759.65625 56.221256256103516 9708.328125 56.226341247558594 23299.517578125 56.22875213623047 23269.771484375 56.23392105102539 13362.2822265625 56.235660552978516 8814.1552734375 56.23950958251953 10993.615234375 56.24571228027344 12844.0771484375 56.25257110595703 10396.9111328125 56.256736755371094 18979.162109375 56.25990676879883 9320.291015625 56.26282501220703 10406.96875 56.2652702331543 10797.10546875 56.268646240234375 15378.693359375 56.277687072753906 7855.51318359375 56.28102111816406 13254.546875 56.28956985473633 7581.1767578125 56.293235778808594 11416.025390625 56.302337646484375 6602.01708984375 58.81430435180664 4111.98974609375 62.09687805175781 5010.78955078125 64.34465789794922 5477.78271484375 66.07198333740234 5395.58984375 67.70333099365234 4219.90234375 68.12821960449219 6030.568359375 72.16085815429688 9731.3974609375 72.16650390625 7693.4169921875 72.1739730834961 8323.6982421875 72.17753601074219 13659.4462890625 72.18470764160156 22000.5 72.19390106201172 19991.515625 72.19930267333984 10148.4814453125 72.20214080810547 6230.2294921875 72.20877075195312 11113.2802734375 72.2128677368164 7194.6064453125 72.21997833251953 18115.26953125 72.22989654541016 8043.58251953125 72.2343978881836 5703.32861328125 72.23980712890625 8761.7744140625 72.24732971191406 11504.8154296875 72.25094604492188 10874.265625 72.25555419921875 8157.67919921875 72.26018524169922 7479.41796875 72.26901245117188 10501.6953125 72.27420806884766 5602.357421875 72.27693939208984 8192.498046875 72.28226470947266 4474.7666015625 72.28663635253906 7236.21044921875 77.06936645507812 5590.98681640625 80.09510803222656 5282.68603515625 85.13819885253906 15084.529296875 85.15211486816406 7216.18896484375 91.2369155883789 4524.83935546875 96.06829833984375 6360.68115234375 96.08767700195312 8508.5009765625 96.09712219238281 13515.51953125 96.10617065429688 6299.7099609375 96.11189270019531 12005.43359375 96.1251220703125 6483.072265625 96.13477325439453 5599.9482421875 96.139892578125 8456.7490234375 96.15106964111328 13001.037109375 96.17289733886719 9027.3857421875 96.19950866699219 12573.5732421875 96.2138442993164 7175.13330078125 96.22683715820312 8880.052734375 96.2555160522461 5972.66064453125 100.55517578125 5266.572265625 111.48654174804688 5136.16943359375 116.1175308227539 5855.564453125 118.62100982666016 5588.82275390625 118.80135345458984 4626.26318359375 128.05078125 36625.5 131.2726593017578 7071.36962890625 134.2194366455078 12431.57421875 134.23226928710938 6828.61474609375 134.2525634765625 6778.69921875 134.26695251464844 14702.2685546875 134.29351806640625 7159.10693359375 134.32989501953125 11167.0498046875 134.3780975341797 8805.81640625 146.06166076660156 15132.4755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677351 PEPMASS=204.06662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677351 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677351 SCANS=807 56.23481750488281 12059.6923828125 56.23930358886719 18504.66796875 56.24276351928711 13560.4560546875 56.24964904785156 26371.548828125 56.25431442260742 18582.423828125 56.25799560546875 8671.458984375 56.2618522644043 24581.212890625 56.265594482421875 34256.0859375 56.27228927612305 12978.0205078125 56.27608108520508 19231.89453125 56.282562255859375 20625.32421875 56.28602600097656 20711.736328125 56.29072189331055 15059.1376953125 56.29450988769531 7504.66796875 56.29808807373047 9676.763671875 56.303497314453125 16010.4375 56.307498931884766 9525.0400390625 56.31201171875 6523.5966796875 56.3160514831543 14727.7080078125 56.31990051269531 11538.8798828125 56.32748794555664 10449.7216796875 56.332706451416016 9374.0390625 56.33901596069336 9766.05078125 56.34428024291992 6832.279296875 56.351470947265625 5538.55224609375 64.92182159423828 4638.2431640625 67.97879028320312 4770.6904296875 72.22974395751953 8435.6044921875 72.23451232910156 9768.9765625 72.24736785888672 19365.83984375 72.25170135498047 12425.4697265625 72.2569808959961 12505.431640625 72.26422882080078 23821.0703125 72.26856231689453 14216.4990234375 72.28404998779297 15166.263671875 72.2918701171875 14799.79296875 72.29835510253906 4665.154296875 72.30033111572266 4148.9423828125 72.30593872070312 15115.919921875 72.31718444824219 6275.6455078125 72.32406616210938 16182.3740234375 72.34236145019531 11677.578125 72.35985565185547 5991.53515625 72.36386108398438 4444.68994140625 73.14398193359375 5867.84619140625 75.31584167480469 6250.93408203125 77.20519256591797 6128.0859375 85.22004699707031 7029.4716796875 85.22608184814453 15232.087890625 85.2315902709961 4295.947265625 89.03013610839844 5323.24755859375 96.18073272705078 8949.8916015625 96.18518829345703 8958.705078125 96.19339752197266 12776.7822265625 96.20067596435547 5104.52392578125 96.20622253417969 17462.236328125 96.21659088134766 7278.01318359375 96.2283706665039 6349.67041015625 96.23657989501953 10752.3720703125 96.248046875 8818.814453125 96.27017974853516 9356.435546875 96.29326629638672 4169.5654296875 96.29778289794922 10641.1865234375 96.32493591308594 8302.7724609375 101.44837951660156 5142.291015625 102.72547912597656 8861.84375 103.3963394165039 5561.232421875 106.31466674804688 4999.4140625 113.10175323486328 5377.72705078125 115.53294372558594 4770.716796875 118.11647033691406 5363.71435546875 131.27139282226562 8144.11328125 131.8349151611328 4662.72265625 134.32342529296875 4845.630859375 134.3401641845703 6747.5009765625 134.3523712158203 9478.2763671875 134.3654022216797 8222.5048828125 134.39791870117188 8646.4609375 134.4105682373047 8343.765625 134.43150329589844 10046.5126953125 134.45947265625 6902.6796875 134.468994140625 5392.408203125 134.47903442382812 5110.6513671875 134.50608825683594 9335.36328125 137.9287567138672 4493.34228515625 145.05349731445312 242628.5 157.4839630126953 5307.166015625 160.0769500732422 1125468.25 176.3617401123047 5526.544921875 192.36221313476562 8243.3837890625 198.50184631347656 10001.1708984375 199.26422119140625 14227.1376953125 200.6266326904297 5936.66943359375 200.6576690673828 7224.22216796875 200.6758575439453 10140.6484375 200.71324157714844 11221.5361328125 200.76022338867188 14558.9755859375 200.8212127685547 8453.7802734375 200.85699462890625 9297.048828125 200.87567138671875 8053.6640625 200.912109375 7824.74755859375 200.95814514160156 7689.748046875 201.022216796875 5435.06591796875 205.26217651367188 8277.0146484375 211.7549285888672 5839.658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677352 PEPMASS=409.140991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677352 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677352 SCANS=810 111.01825714111328 4236.36376953125 124.90306091308594 6411.17822265625 127.0880126953125 4805.83544921875 131.27127075195312 8490.55859375 134.34576416015625 11044.4970703125 134.3545684814453 8375.349609375 134.3711700439453 7634.15869140625 134.38784790039062 11727.0791015625 134.4022216796875 7226.10107421875 134.4167938232422 12002.5625 134.43650817871094 8582.279296875 137.40475463867188 4740.8974609375 144.0451202392578 24888.958984375 145.0532684326172 147459.140625 160.0767822265625 125091.5859375 162.29307556152344 5082.89404296875 192.36407470703125 7906.05859375 199.26129150390625 9421.4189453125 200.67031860351562 10915.216796875 200.687255859375 16041.0107421875 200.722900390625 9964.67578125 200.77110290527344 12028.69140625 200.83331298828125 11036.142578125 200.88711547851562 5636.423828125 200.9097137451172 6380.18408203125 200.93006896972656 6914.2578125 201.00399780273438 5500.68505859375 204.06655883789062 712090.375 205.2609405517578 9825.26953125 231.9663848876953 4830.86083984375 236.3903045654297 4770.904296875 259.78582763671875 7881.251953125 259.80621337890625 5175.00634765625 259.9034423828125 5421.87939453125 271.2608642578125 15660.0224609375 278.304443359375 4518.74609375 280.2859802246094 6578.5673828125 280.3830261230469 7157.17822265625 283.86395263671875 17250.01171875 311.5260925292969 4787.26708984375 331.69659423828125 6880.03125 331.87237548828125 6655.17822265625 332.0063781738281 7551.96142578125 339.311279296875 10183.0927734375 340.8026123046875 6592.27587890625 340.90570068359375 35239.1640625 341.0126647949219 6480.71630859375 354.3009338378906 12131.8349609375 366.62567138671875 5006.2958984375 366.6580810546875 4945.6826171875 391.4754943847656 5003.43798828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677353 PEPMASS=204.066422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677353 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677353 SCANS=1110 55.54850769042969 4938.794921875 56.24707794189453 5981.501953125 56.25630569458008 15097.51953125 56.25929260253906 18694.5546875 56.26288986206055 18229.234375 56.26850509643555 25162.98828125 56.27109909057617 27198.953125 56.27473831176758 28185.822265625 56.27938461303711 14068.9384765625 56.28391647338867 16252.3876953125 56.28643035888672 17831.05859375 56.290611267089844 20536.11328125 56.29372024536133 30617.654296875 56.298954010009766 15354.7265625 56.304725646972656 10230.333984375 56.31047439575195 16394.263671875 56.315521240234375 11627.3388671875 56.31792068481445 12283.4072265625 56.32367706298828 17450.380859375 56.32643508911133 10081.353515625 56.33049011230469 7340.14453125 56.33311080932617 10387.595703125 56.33595275878906 17014.9453125 56.33812713623047 11454.185546875 56.34531021118164 9705.357421875 56.348384857177734 15432.0576171875 56.35063552856445 11514.87890625 56.360626220703125 11870.427734375 56.362770080566406 8226.9990234375 56.37311935424805 10756.07421875 56.38555145263672 6201.01953125 59.132076263427734 4798.349609375 59.69633865356445 5067.45068359375 64.11058044433594 5859.30126953125 67.97794342041016 6621.76904296875 72.2557373046875 8070.55810546875 72.2605972290039 9864.7626953125 72.26502990722656 7462.00439453125 72.26900482177734 5862.03515625 72.27277374267578 19957.0703125 72.27876281738281 19217.169921875 72.28742218017578 5815.92822265625 72.29100799560547 9646.048828125 72.2942886352539 6852.73046875 72.29808807373047 15308.2314453125 72.3014144897461 13720.4658203125 72.30916595458984 11724.0615234375 72.31294250488281 10113.244140625 72.31917572021484 11553.3662109375 72.33047485351562 9884.873046875 72.33702850341797 11667.5 72.34469604492188 11564.6630859375 72.34923553466797 12363.73046875 72.35380554199219 5618.36669921875 72.36219024658203 9427.970703125 72.36727905273438 10238.990234375 72.37097930908203 5760.9306640625 72.38082122802734 8971.81640625 72.38615417480469 6785.01611328125 72.40235137939453 5905.05224609375 84.37982940673828 4430.47607421875 85.24515533447266 7414.14306640625 85.25104522705078 11964.07421875 85.26422882080078 6079.9208984375 85.33191680908203 4805.67822265625 87.3099365234375 6531.05517578125 96.21487426757812 9010.6064453125 96.21814727783203 10592.3056640625 96.22180938720703 10153.529296875 96.22576141357422 8891.4755859375 96.23250579833984 4536.521484375 96.24143981933594 9390.5986328125 96.24557495117188 12053.240234375 96.25213623046875 14910.337890625 96.27252960205078 8811.0322265625 96.28466033935547 9723.708984375 96.30125427246094 6256.7138671875 96.31217193603516 8512.9736328125 96.3243408203125 8065.853515625 96.33052825927734 8672.5244140625 96.35153198242188 6078.8359375 96.35964965820312 6174.3134765625 96.3793716430664 6791.75341796875 98.54802703857422 5221.0654296875 102.72538757324219 5940.69580078125 115.7291259765625 4721.9072265625 123.66078186035156 5220.93359375 123.99197387695312 4636.49462890625 131.27130126953125 8307.3896484375 132.91224670410156 5486.54443359375 134.38836669921875 7962.67236328125 134.3980255126953 4803.234375 134.42001342773438 8117.14306640625 134.4309539794922 8430.9404296875 134.46572875976562 9532.3193359375 134.48873901367188 6943.38916015625 134.50408935546875 8139.26806640625 134.53599548339844 4849.60595703125 134.5494384765625 8865.208984375 137.4044189453125 5277.4169921875 141.40835571289062 4884.96630859375 145.053466796875 15080.322265625 160.07696533203125 71495.3984375 166.26295471191406 6922.59326171875 192.36058044433594 11820.171875 198.49488830566406 6738.51318359375 199.25918579101562 11598.802734375 200.72488403320312 5513.38623046875 200.78561401367188 13588.2646484375 200.81307983398438 8073.11572265625 200.82354736328125 8573.8408203125 200.8488311767578 9395.2216796875 200.91522216796875 16017.990234375 200.951904296875 5839.82421875 200.99615478515625 10938.9521484375 201.08026123046875 7437.751953125 205.26039123535156 10865.1552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677354 PEPMASS=409.140808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677354 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677354 SCANS=812 102.72582244873047 7539.02490234375 113.00784301757812 5141.97900390625 126.87554931640625 5724.10888671875 131.06463623046875 4346.3388671875 131.2714080810547 13208.6552734375 134.4274444580078 12893.275390625 134.44924926757812 9880.779296875 134.47390747070312 9453.8583984375 134.49658203125 13529.583984375 134.5186004638672 6747.880859375 134.55734252929688 5958.94970703125 137.40724182128906 6799.4013671875 144.0454559326172 16081.8359375 145.05340576171875 100569.3515625 150.12547302246094 5355.197265625 153.66567993164062 5354.43798828125 159.138916015625 4572.673828125 160.07676696777344 94604.96875 166.26466369628906 5350.431640625 166.2736358642578 5088.244140625 171.94090270996094 4901.5244140625 173.60658264160156 7221.78125 182.44786071777344 5112.72802734375 198.49891662597656 7078.837890625 199.2596435546875 11971.5693359375 200.78689575195312 8369.7685546875 200.80860900878906 7113.9599609375 200.82846069335938 7523.26025390625 200.85867309570312 7069.3994140625 200.88714599609375 9761.6708984375 200.91111755371094 12369.6083984375 200.9569854736328 9339.2998046875 200.98260498046875 7623.4052734375 201.00506591796875 5328.77099609375 201.02194213867188 11973.6669921875 201.06602478027344 7116.5625 201.107421875 6593.60986328125 204.0665740966797 612185.8125 205.2628173828125 10427.3173828125 205.2816619873047 6037.125 212.99017333984375 4906.59326171875 242.29493713378906 6806.6240234375 243.97314453125 5011.56884765625 249.90283203125 5349.8466796875 259.7861022949219 10980.953125 262.5625915527344 6155.0419921875 271.2590026855469 18194.990234375 273.5185241699219 5670.50341796875 280.2569274902344 5926.21875 280.28717041015625 6194.8896484375 280.67340087890625 6807.7265625 281.26763916015625 5461.7587890625 283.86370849609375 14272.689453125 303.0700378417969 4655.666015625 331.8870544433594 6003.22216796875 332.0564880371094 7250.517578125 332.0778503417969 7717.685546875 332.26654052734375 8549.23828125 332.4952392578125 5539.13916015625 339.31329345703125 11685.3330078125 340.9364013671875 36645.421875 347.084228515625 6128.30908203125 347.22216796875 5456.7509765625 348.9695129394531 5602.9462890625 354.29833984375 17201.04296875 381.5793762207031 5343.3720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677355 PEPMASS=204.066559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677355 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677355 SCANS=1107 56.25115203857422 8525.9921875 56.256893157958984 11998.05078125 56.259788513183594 10579.759765625 56.26342010498047 20821.896484375 56.265098571777344 19629.87890625 56.269813537597656 22172.220703125 56.27752685546875 28862.34765625 56.28171920776367 17561.966796875 56.284358978271484 13204.16796875 56.287940979003906 17758.49609375 56.2917594909668 28110.859375 56.2947998046875 17734.736328125 56.29894256591797 18527.328125 56.304107666015625 12023.8896484375 56.30755615234375 6665.5166015625 56.312744140625 14667.0859375 56.316402435302734 17020.763671875 56.32054138183594 12304.2666015625 56.325706481933594 10634.6435546875 56.328304290771484 13013.431640625 56.33120346069336 5884.18896484375 56.33344268798828 16092.451171875 56.335933685302734 6631.80712890625 56.33858108520508 14117.0634765625 56.345794677734375 14482.3330078125 56.350433349609375 13605.3203125 56.35804748535156 6864.986328125 56.36296844482422 8800.205078125 56.37278366088867 5182.35107421875 56.37520217895508 6679.73974609375 56.38230895996094 6724.84375 56.395301818847656 5619.14111328125 61.542510986328125 4794.40283203125 62.63517379760742 4414.755859375 66.62860107421875 5515.2138671875 72.25528717041016 6664.8896484375 72.26109313964844 9391.1533203125 72.26483917236328 12080.8330078125 72.26900482177734 10037.984375 72.27267456054688 9029.7392578125 72.28169250488281 22113.755859375 72.28739166259766 9199.3310546875 72.29126739501953 8255.5224609375 72.29512786865234 5330.20166015625 72.3003158569336 13207.9853515625 72.31034851074219 12859.59765625 72.31268310546875 15082.548828125 72.32052612304688 12612.28515625 72.33043670654297 5346.625 72.33333587646484 6393.23779296875 72.33814239501953 10053.3876953125 72.34553527832031 12249.8505859375 72.35457611083984 7447.65771484375 72.36323547363281 12322.234375 72.37245178222656 7272.5283203125 72.37602233886719 5497.7099609375 72.38113403320312 7332.08935546875 72.38471221923828 4965.8837890625 73.91554260253906 5712.7001953125 85.25334167480469 14266.5126953125 87.21793365478516 5120.7568359375 96.20170593261719 7328.27783203125 96.20767211914062 7907.95751953125 96.21125793457031 4087.802490234375 96.22216033935547 8060.443359375 96.22885131835938 12585.8955078125 96.23927307128906 7648.66943359375 96.2469482421875 5966.80810546875 96.25291442871094 7495.2021484375 96.27394104003906 10104.7578125 96.2863998413086 9685.34765625 96.31268310546875 5985.46533203125 96.31856536865234 9836.306640625 96.32511901855469 7049.59716796875 96.33937072753906 6378.4599609375 96.34587860107422 10802.716796875 96.35262298583984 5438.52294921875 96.37308502197266 5852.76611328125 96.3800277709961 6832.37353515625 96.42198181152344 5196.19873046875 96.42975616455078 5146.232421875 97.2976303100586 4511.43212890625 119.32720184326172 5588.98095703125 121.25004577636719 5062.26416015625 131.27099609375 6398.55517578125 134.3573760986328 5793.4521484375 134.38534545898438 6805.16748046875 134.3898468017578 6864.90283203125 134.40109252929688 10719.638671875 134.42115783691406 5972.1376953125 134.44345092773438 7423.2021484375 134.46566772460938 8528.2138671875 134.49302673339844 10900.8828125 134.54061889648438 11542.91015625 134.58538818359375 7260.681640625 137.39430236816406 7621.615234375 139.03895568847656 5654.984375 145.05345153808594 28099.51171875 145.51687622070312 4517.791015625 157.46481323242188 7892.625 159.41371154785156 4325.03076171875 160.07687377929688 143620.359375 192.36109924316406 8100.03271484375 198.48390197753906 7635.2373046875 199.2469482421875 14197.7802734375 199.5407257080078 4929.7333984375 200.7553253173828 10208.236328125 200.76708984375 9695.4716796875 200.78968811035156 7917.65576171875 200.80296325683594 7762.15380859375 200.8228302001953 11313.9853515625 200.85047912597656 10649.279296875 200.87167358398438 9340.70703125 200.9221649169922 16570.66015625 200.95152282714844 7161.43017578125 200.9774169921875 6864.896484375 201.00448608398438 11015.263671875 201.08734130859375 9198.3408203125 201.17330932617188 6755.44677734375 205.2432861328125 9658.9755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677356 PEPMASS=409.141022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677356 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677356 SCANS=818 102.725830078125 7784.8701171875 134.4058837890625 6638.546875 134.45028686523438 8944.333984375 134.46112060546875 4785.77978515625 134.4672088623047 8069.2255859375 134.4960174560547 12031.4619140625 134.50946044921875 6979.3994140625 134.5266571044922 6685.302734375 134.5562744140625 5867.3173828125 134.60365295410156 6320.9267578125 144.04539489746094 21991.99609375 145.05337524414062 126620.4921875 157.46507263183594 6215.76416015625 158.4976348876953 6288.71240234375 160.07675170898438 114621.7578125 162.1673126220703 5141.61572265625 166.24920654296875 5872.3212890625 192.36085510253906 7357.37109375 198.4918670654297 8353.5771484375 199.25123596191406 13148.478515625 200.8323974609375 10050.5439453125 200.8581085205078 10936.85546875 200.89804077148438 13507.458984375 200.97274780273438 11207.7158203125 201.00161743164062 9875.9228515625 201.0208740234375 6959.3193359375 201.05615234375 8092.0009765625 201.0857696533203 8044.564453125 201.10626220703125 6257.78515625 202.0990753173828 5140.6240234375 204.0665283203125 670169.6875 205.2469940185547 12270.296875 208.52500915527344 5222.560546875 229.12445068359375 4955.28466796875 245.19491577148438 4384.98828125 253.66746520996094 6067.90283203125 259.7674560546875 13403.1279296875 267.1763916015625 5333.60107421875 271.259521484375 18627.166015625 273.61199951171875 7120.095703125 279.85430908203125 8518.314453125 280.95416259765625 4636.6904296875 283.8638610839844 13906.4697265625 332.1265869140625 7539.1474609375 332.30029296875 5756.63134765625 338.6668395996094 5442.341796875 339.2878112792969 13250.5908203125 340.9112243652344 5886.6689453125 340.9669189453125 33047.78515625 354.2986755371094 18080.162109375 409.419677734375 5794.76123046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677357 PEPMASS=204.066803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677357 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677357 SCANS=833 50.003299713134766 5652.76611328125 56.04047393798828 7857.1630859375 56.044677734375 19211.580078125 56.047542572021484 19921.005859375 56.05101776123047 12493.4384765625 56.052791595458984 14363.1005859375 56.05656814575195 39367.45703125 56.0587272644043 20431.919921875 56.06092834472656 9548.5166015625 56.063106536865234 14225.68359375 56.06911087036133 27891.626953125 56.072227478027344 33362.57421875 56.07968521118164 13910.126953125 56.08294677734375 20674.0703125 56.08589172363281 17009.353515625 56.0887451171875 23985.751953125 56.09251022338867 8548.5859375 56.09627914428711 14409.38671875 56.10464096069336 11687.5859375 56.11034393310547 21724.8828125 56.113365173339844 8346.48046875 56.11748504638672 6756.33447265625 56.12291717529297 18078.52734375 56.12566375732422 6278.8671875 56.13481903076172 15761.927734375 56.13765335083008 6651.43603515625 56.14701843261719 11574.021484375 56.14995193481445 5469.86474609375 56.15986251831055 7298.15478515625 56.17399597167969 5236.23828125 56.19929504394531 4910.08544921875 57.65024185180664 5062.33251953125 61.200740814208984 4629.47216796875 71.97183227539062 5488.75830078125 71.97871398925781 5490.29052734375 71.9841537475586 9315.72265625 71.989013671875 9879.083984375 71.99723815917969 17167.91015625 72.00022888183594 17781.888671875 72.00640106201172 9949.025390625 72.01153564453125 8337.4287109375 72.01594543457031 19721.08984375 72.02104949951172 13539.439453125 72.03572082519531 19093.64453125 72.04421997070312 10515.134765625 72.0517349243164 7735.96240234375 72.05769348144531 13496.6748046875 72.06703186035156 7762.80517578125 72.07540130615234 18085.900390625 72.09358215332031 11310.814453125 72.11133575439453 8790.58203125 72.1286849975586 5805.23974609375 72.14862823486328 5516.34228515625 85.17127227783203 16774.142578125 88.06633758544922 5000.2587890625 91.8711929321289 4621.68896484375 95.81666564941406 5173.2529296875 95.83466339111328 6143.3984375 95.84474182128906 7004.75 95.85070037841797 9899.62890625 95.8617935180664 8516.4501953125 95.86849975585938 10515.3798828125 95.87600708007812 12669.30859375 95.88465881347656 7009.82958984375 95.89019012451172 6132.72802734375 95.89554595947266 6073.3134765625 95.9054183959961 11087.6796875 95.91710662841797 8164.2236328125 95.93993377685547 11018.1728515625 95.96015930175781 8592.5556640625 95.96680450439453 12250.80859375 95.99398040771484 8447.1376953125 124.91065979003906 4711.83837890625 131.22972106933594 7274.58642578125 133.8616943359375 6098.17041015625 133.88656616210938 8113.20458984375 133.905029296875 13179.9951171875 133.9376678466797 6862.4912109375 133.94833374023438 9023.935546875 133.9601287841797 4573.10888671875 133.97036743164062 9356.408203125 133.99722290039062 8032.81201171875 134.00711059570312 6179.5615234375 134.015625 5178.92236328125 134.04226684570312 6165.3564453125 134.79690551757812 6038.8134765625 141.3172607421875 6260.02392578125 145.04161071777344 8397.4248046875 145.05360412597656 861812.1875 146.95391845703125 4458.7373046875 147.0465545654297 4997.87744140625 159.95948791503906 6781.4755859375 159.96458435058594 7771.9248046875 159.97084045410156 7474.927734375 159.9887237548828 11802.6650390625 159.99655151367188 7456.04541015625 160.0019073486328 9271.7060546875 160.00747680664062 12402.2265625 160.01454162597656 10739.5849609375 160.0198516845703 13863.181640625 160.0275115966797 13506.3583984375 160.0319061279297 19544.0078125 160.03836059570312 19078.41796875 160.04525756835938 17581.650390625 160.0505828857422 20785.0859375 160.05606079101562 21644.27734375 160.0770721435547 3914011.25 160.100341796875 17079.15625 160.10617065429688 18575.470703125 160.1116180419922 21197.662109375 160.117431640625 21991.626953125 160.12474060058594 13487.25 160.12982177734375 15072.71484375 160.13616943359375 13177.6337890625 160.1426544189453 12078.7041015625 160.14813232421875 12333.353515625 160.1601104736328 11841.943359375 160.1673126220703 7287.109375 160.17294311523438 7328.11328125 160.179443359375 6170.560546875 160.1857147216797 6614.0927734375 160.19088745117188 10144.3095703125 164.06314086914062 4583.5419921875 192.29930114746094 4998.39697265625 192.32191467285156 5849.05126953125 198.6764678955078 6962.03662109375 199.45179748535156 15907.029296875 199.98074340820312 7149.779296875 199.9925537109375 7601.14990234375 200.01876831054688 12720.13671875 200.03396606445312 5775.52197265625 200.0647430419922 13876.826171875 200.13571166992188 12733.361328125 200.16427612304688 9024.701171875 200.18536376953125 7411.552734375 200.2187957763672 14666.8154296875 200.2494659423828 6146.27294921875 200.30401611328125 8434.810546875 205.68858337402344 6882.81884765625 213.38507080078125 6370.3359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677358 PEPMASS=409.141052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677358 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677358 SCANS=835 131.00772094726562 4462.705078125 131.23190307617188 7782.67138671875 133.85964965820312 11287.0107421875 133.8695526123047 8692.0830078125 133.9053955078125 10525.6357421875 133.9575653076172 13021.1767578125 133.96682739257812 5433.4912109375 133.97628784179688 5710.96728515625 134.00350952148438 6438.59521484375 134.022705078125 5782.51416015625 134.0513916015625 5994.03271484375 135.43910217285156 4740.3095703125 137.6912078857422 5766.47265625 144.04473876953125 14892.8232421875 145.05357360839844 104890.765625 146.12380981445312 4886.59130859375 154.0659942626953 4429.4072265625 160.0769805908203 99937.90625 166.60427856445312 5686.09619140625 170.99009704589844 5583.52392578125 171.53451538085938 4730.501953125 192.3038787841797 11784.8203125 198.673583984375 9192.6015625 199.4507598876953 13073.90625 199.9552764892578 11934.5302734375 199.96902465820312 9057.6484375 199.996826171875 6484.5673828125 200.0186309814453 9019.623046875 200.03875732421875 7366.29736328125 200.05569458007812 4745.21826171875 200.0813446044922 8957.0615234375 200.118896484375 7470.0654296875 200.13040161132812 8067.57470703125 200.19952392578125 7431.70751953125 200.22837829589844 9312.5927734375 200.29794311523438 6642.11669921875 204.06674194335938 624666.125 205.68704223632812 8666.916015625 250.17254638671875 4905.2470703125 260.3181457519531 9616.2255859375 271.1798400878906 12727.1962890625 273.61212158203125 8595.5966796875 279.5424499511719 5444.04296875 280.0910339355469 5013.48388671875 280.4086608886719 4888.380859375 283.86273193359375 14588.142578125 285.77630615234375 5415.63818359375 321.8747863769531 5831.19921875 330.50860595703125 7731.0556640625 330.6473388671875 4877.4619140625 330.73870849609375 7164.072265625 330.857421875 9492.4853515625 339.7286376953125 4928.27392578125 340.00506591796875 12942.2138671875 340.653564453125 33338.65625 354.1929931640625 17471.888671875 409.1158142089844 4865.24658203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677359 PEPMASS=431.122894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677359 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677359 SCANS=1163 107.95343780517578 4854.6845703125 121.277587890625 4600.35986328125 122.68347930908203 4962.29150390625 131.23960876464844 6905.44970703125 133.86293029785156 8423.673828125 133.8757781982422 9630.244140625 133.88729858398438 6194.822265625 133.8988494873047 8411.2861328125 133.90782165527344 6978.35888671875 133.91795349121094 7833.77734375 133.93487548828125 7256.96728515625 133.94183349609375 8240.630859375 133.95309448242188 5242.67236328125 133.9664306640625 11993.8046875 133.9860382080078 7624.14111328125 134.0147705078125 9864.8251953125 137.69549560546875 6671.39013671875 164.3892822265625 4309.37744140625 170.989013671875 5339.7734375 191.08726501464844 16884.923828125 191.1066436767578 17805.337890625 191.11598205566406 20413.650390625 191.14828491210938 11480.958984375 192.31298828125 9397.2841796875 192.68284606933594 4184.6240234375 194.99281311035156 5161.73388671875 198.6752166748047 13922.0107421875 199.459228515625 10220.3232421875 199.96554565429688 10935.3779296875 199.9862518310547 10791.1640625 200.00692749023438 9168.041015625 200.04275512695312 9903.2255859375 200.07073974609375 11829.8232421875 200.0891571044922 7793.43115234375 200.10464477539062 5760.9150390625 200.1346893310547 10030.6689453125 200.2168426513672 10338.84765625 200.29844665527344 5912.9775390625 205.6919708251953 7649.904296875 217.78640747070312 5848.07421875 260.331787109375 10825.75 271.18994140625 15943.0087890625 273.6108703613281 8398.62109375 279.3899841308594 6355.27587890625 279.8033142089844 5286.03271484375 283.8630676269531 15618.267578125 330.8788757324219 5366.9814453125 340.024169921875 14405.23828125 340.68682861328125 32972.6953125 340.77447509765625 4381.06201171875 340.7874755859375 4345.5458984375 348.9566650390625 7894.076171875 354.20489501953125 17599.84375 385.11700439453125 180422.75 387.3429870605469 5566.31201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677360 PEPMASS=204.066757 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677360 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677360 SCANS=836 56.0238151550293 5451.5966796875 56.03657531738281 23071.095703125 56.0486946105957 31017.19921875 56.052913665771484 15294.4462890625 56.05740737915039 21440.681640625 56.059959411621094 8762.50390625 56.065799713134766 27064.01953125 56.069427490234375 26825.525390625 56.07106399536133 25849.13671875 56.07676315307617 9078.556640625 56.07987594604492 17970.568359375 56.082733154296875 12097.943359375 56.08461380004883 14961.3193359375 56.08981704711914 13775.23828125 56.093284606933594 9131.4619140625 56.0956916809082 5623.0830078125 56.0997200012207 15086.9287109375 56.10188674926758 21452.060546875 56.10898971557617 10649.75 56.11214065551758 12960.5263671875 56.114036560058594 13967.693359375 56.118778228759766 8815.8056640625 56.121219635009766 16166.740234375 56.12488555908203 12581.4091796875 56.13367462158203 10776.111328125 56.13630676269531 8331.921875 56.13810729980469 6702.6005859375 56.14101791381836 7052.447265625 56.14362716674805 4644.912109375 56.14545822143555 4623.93212890625 56.14846420288086 6981.50537109375 56.15116500854492 6861.3408203125 59.1530647277832 5199.78759765625 71.96863555908203 8459.6337890625 71.97297668457031 6226.63916015625 71.97840881347656 5047.74951171875 71.98633575439453 17275.462890625 71.99005126953125 20003.986328125 71.99581909179688 10146.87890625 71.9994125366211 9728.2939453125 72.00393676757812 8042.94140625 72.00733184814453 13750.7041015625 72.01213836669922 17887.095703125 72.01712799072266 17936.626953125 72.02177429199219 9186.439453125 72.03134155273438 15801.4580078125 72.03772735595703 6851.3251953125 72.04248809814453 6698.0869140625 72.04724884033203 14838.1572265625 72.05242919921875 7980.23583984375 72.06392669677734 12057.4912109375 72.07103729248047 8628.865234375 72.07489013671875 11312.01171875 72.0818862915039 7893.48193359375 72.08831024169922 6799.916015625 72.09220123291016 7233.775390625 72.11772155761719 6997.119140625 85.16582489013672 16860.8984375 85.18012237548828 5120.04541015625 86.61042022705078 4805.04833984375 88.2110595703125 4733.912109375 88.2997817993164 6171.65185546875 89.33039855957031 4962.11279296875 95.83676147460938 11931.4794921875 95.84493255615234 8492.916015625 95.8516616821289 7045.70947265625 95.86429595947266 16908.916015625 95.87323760986328 10795.798828125 95.87841033935547 7675.96875 95.88722229003906 8550.974609375 95.90058135986328 9928.283203125 95.92808532714844 8201.3740234375 95.93354797363281 4349.2001953125 95.94377136230469 7077.9365234375 95.9505615234375 9208.0791015625 95.95638275146484 6284.2119140625 95.9614486694336 6012.40576171875 115.73137664794922 4998.64892578125 116.87826538085938 4544.8720703125 131.23764038085938 6714.56298828125 131.85069274902344 4975.591796875 133.8496551513672 6094.76025390625 133.86355590820312 6409.7734375 133.88548278808594 12979.611328125 133.92259216308594 7340.3115234375 133.93186950683594 8075.6064453125 133.94630432128906 8852.115234375 134.0049591064453 6683.5283203125 134.92784118652344 4373.63720703125 137.69537353515625 6976.11083984375 144.04437255859375 8305.087890625 145.0535888671875 1179758.0 148.46109008789062 6126.66064453125 159.91033935546875 6720.51708984375 159.91673278808594 6606.32373046875 159.9214324951172 8840.8642578125 159.93582153320312 5505.94970703125 159.9402618408203 7475.35693359375 159.9463653564453 7926.59033203125 159.95335388183594 6902.0732421875 159.95855712890625 9323.263671875 159.97755432128906 10434.3720703125 159.9827880859375 14014.2607421875 159.9899139404297 10127.2216796875 159.9959259033203 11244.5361328125 160.00186157226562 13321.15625 160.00762939453125 15691.4794921875 160.0143585205078 15411.76171875 160.02012634277344 19196.12890625 160.02598571777344 21734.958984375 160.03257751464844 21377.248046875 160.0390167236328 24189.99609375 160.04405212402344 35023.70703125 160.0519256591797 23677.30859375 160.05572509765625 29117.76171875 160.0770263671875 5245289.0 160.1007537841797 25897.015625 160.10519409179688 35649.15234375 160.11265563964844 22382.267578125 160.11758422851562 25253.48046875 160.12384033203125 23856.322265625 160.1299285888672 21267.990234375 160.13735961914062 14578.826171875 160.141845703125 18420.775390625 160.14927673339844 12151.7470703125 160.15472412109375 12792.13671875 160.16030883789062 15846.7763671875 160.16726684570312 10844.1748046875 160.17283630371094 10349.4658203125 160.17959594726562 8503.5791015625 160.18650817871094 8532.12109375 160.19082641601562 12719.0546875 160.19873046875 6937.25830078125 160.20315551757812 10474.529296875 160.2339324951172 6816.9833984375 160.66802978515625 6324.5419921875 166.61155700683594 8527.2060546875 175.4709930419922 4997.091796875 192.31417846679688 9212.376953125 195.56771850585938 5321.1513671875 198.67340087890625 10649.34375 199.45777893066406 12804.0751953125 199.94247436523438 6037.236328125 199.9652099609375 8209.482421875 199.99827575683594 13079.5517578125 200.02288818359375 9904.5849609375 200.0514678955078 9048.6318359375 200.09637451171875 7156.30615234375 200.12171936035156 11195.0361328125 200.1630401611328 8329.251953125 200.2034149169922 9111.0732421875 202.89840698242188 5464.66748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677361 PEPMASS=409.140961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677361 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677361 SCANS=837 118.9939956665039 5550.68896484375 131.2335662841797 10752.3837890625 133.871826171875 13599.802734375 133.8833465576172 13024.4267578125 133.89939880371094 7829.611328125 133.9169464111328 7980.3671875 133.92982482910156 11433.0859375 133.94100952148438 7903.03564453125 133.95880126953125 5610.169921875 133.9764404296875 8422.0498046875 133.9943084716797 10088.7177734375 134.0393524169922 6153.080078125 144.04501342773438 23056.3984375 145.0535125732422 143403.84375 146.58688354492188 4905.6923828125 157.42098999023438 5310.4111328125 158.97915649414062 6162.00927734375 160.07688903808594 139115.921875 166.6109619140625 7192.859375 175.99319458007812 5547.9609375 179.52210998535156 5948.0419921875 184.39932250976562 5478.05224609375 188.6651611328125 4340.8251953125 191.0747833251953 8755.8623046875 191.09190368652344 18059.943359375 191.10791015625 18272.447265625 191.12925720214844 16122.01953125 192.30613708496094 8426.806640625 198.67578125 6988.4541015625 199.45574951171875 14634.9794921875 199.97677612304688 16197.107421875 199.99563598632812 6924.60302734375 200.01869201660156 10338.322265625 200.0401611328125 4406.6416015625 200.0605926513672 14535.3251953125 200.10018920898438 6446.5791015625 200.11312866210938 5118.533203125 200.14796447753906 9567.0634765625 200.17990112304688 9181.275390625 200.2382354736328 11762.78125 200.2628631591797 7529.05712890625 200.3191375732422 5067.220703125 204.04733276367188 5398.58251953125 204.0667266845703 837158.75 205.69085693359375 8083.8427734375 214.26751708984375 5679.31884765625 223.72036743164062 5036.23095703125 236.28057861328125 6215.01611328125 257.0572814941406 4508.0283203125 260.3263854980469 10137.2451171875 271.1803894042969 17048.58203125 271.42327880859375 4806.03515625 280.0174865722656 5290.2607421875 280.1378173828125 5990.36669921875 280.447265625 4739.75537109375 283.8641052246094 14616.345703125 315.6658630371094 5223.7333984375 330.691650390625 7394.552734375 330.9098205566406 8167.02587890625 340.01995849609375 16002.6376953125 340.6069030761719 6541.6904296875 340.6637268066406 32558.755859375 348.92706298828125 5933.44482421875 354.1965637207031 14165.3056640625 410.7846374511719 9154.875 END IONS BEGIN IONS TITLE=CCMSLIB00006677362 PEPMASS=431.122986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677362 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677362 SCANS=1157 108.85443115234375 5414.5185546875 113.84134674072266 4474.34033203125 114.3497543334961 4586.9140625 115.46546936035156 4960.00537109375 126.68712615966797 5027.03466796875 133.79202270507812 12385.9365234375 133.79978942871094 8946.125 133.8367919921875 14847.8623046875 133.87139892578125 6954.107421875 133.88961791992188 11038.984375 133.9100341796875 7430.9443359375 133.96437072753906 5648.42626953125 137.10044860839844 5572.24072265625 144.1817626953125 5593.66455078125 166.56915283203125 5586.78955078125 166.60391235351562 7687.47509765625 177.70782470703125 5402.5654296875 178.52406311035156 4858.5009765625 191.07083129882812 9564.8173828125 191.0959014892578 21470.36328125 191.1201171875 24528.998046875 191.14443969726562 9183.3056640625 198.6805877685547 9573.123046875 199.45684814453125 14177.9443359375 199.85218811035156 11101.4453125 199.87161254882812 8092.76513671875 199.9003448486328 8673.3642578125 199.91966247558594 9692.2099609375 199.93704223632812 8704.8515625 199.9545440673828 6612.1904296875 199.97970581054688 9949.3828125 200.0108642578125 8469.0166015625 200.03330993652344 10605.6181640625 200.05140686035156 6207.68115234375 200.1129608154297 7791.11181640625 200.1315155029297 5816.0595703125 205.68553161621094 8323.8515625 260.3196716308594 8692.2373046875 261.1368713378906 6041.95947265625 271.21051025390625 8318.474609375 271.4158935546875 10162.8994140625 277.8819580078125 5467.91845703125 280.4145812988281 5103.82470703125 283.863525390625 11523.0927734375 293.7002868652344 4838.70654296875 295.6736755371094 5117.07861328125 330.558837890625 6267.42041015625 330.5830993652344 6926.89501953125 330.68328857421875 6163.25048828125 340.00775146484375 12353.724609375 340.6935119628906 8892.0634765625 340.7534484863281 31051.216796875 354.22705078125 6172.78662109375 354.4900207519531 8158.08984375 363.13824462890625 6727.337890625 385.1170349121094 218252.921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677363 PEPMASS=204.06691 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677363 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677363 SCANS=842 56.02045440673828 6516.97705078125 56.02351379394531 7641.677734375 56.029273986816406 15589.94921875 56.03255081176758 21499.7421875 56.03507995605469 18718.140625 56.0421257019043 17955.16796875 56.04474639892578 30894.39453125 56.04783248901367 20360.23046875 56.05142593383789 10802.3056640625 56.05672073364258 29790.48046875 56.06000518798828 34845.45703125 56.0626106262207 7994.21044921875 56.065921783447266 15437.9990234375 56.070152282714844 30162.953125 56.07297897338867 10752.0712890625 56.07624816894531 9582.0390625 56.08421325683594 16734.62109375 56.0916748046875 10532.888671875 56.09706497192383 21656.26953125 56.10368347167969 10690.2314453125 56.10943603515625 20411.873046875 56.11457824707031 8063.25439453125 56.116085052490234 8587.6640625 56.121734619140625 15603.052734375 56.12713623046875 8575.8193359375 56.13382339477539 10655.2314453125 56.146114349365234 6668.96142578125 56.15238952636719 5390.25 68.01590728759766 4901.69677734375 69.97164916992188 4713.900390625 71.96469116210938 12414.70703125 71.96862030029297 11878.3916015625 71.97411346435547 6345.38720703125 71.98239135742188 21782.736328125 71.99279022216797 11963.22265625 71.99594116210938 7767.19189453125 72.00029754638672 22126.30859375 72.00506591796875 16341.623046875 72.00782775878906 7357.19384765625 72.01238250732422 11902.37109375 72.01942443847656 17307.6328125 72.0357666015625 6827.072265625 72.04106903076172 12732.884765625 72.05040740966797 7663.88818359375 72.05900573730469 9658.521484375 72.06793212890625 10822.79296875 72.07721710205078 11517.0927734375 72.08479309082031 4829.66357421875 72.09429931640625 8613.076171875 72.10375213623047 5717.4287109375 72.11163330078125 7953.037109375 85.17850494384766 11509.7373046875 86.93865203857422 4787.09716796875 90.01130676269531 4552.1416015625 95.80644226074219 5036.77587890625 95.8142318725586 6997.71875 95.82856750488281 10260.705078125 95.83245086669922 9544.0498046875 95.8426742553711 10077.2314453125 95.85540008544922 15739.94140625 95.86760711669922 6862.2392578125 95.87356567382812 8737.125 95.8843994140625 7134.3369140625 95.92033386230469 11041.126953125 95.93830871582031 8415.5771484375 95.94587707519531 7121.67431640625 98.50151824951172 5772.6484375 102.97713470458984 5151.95947265625 102.98902893066406 5258.0029296875 123.46121215820312 4942.85498046875 128.9300994873047 6160.86279296875 131.24244689941406 6458.80712890625 133.83827209472656 6206.068359375 133.8531494140625 9384.3837890625 133.86004638671875 9126.859375 133.8773193359375 6861.34228515625 133.9017333984375 7615.6181640625 133.91995239257812 6444.81787109375 133.9375762939453 8563.2421875 133.96636962890625 10333.482421875 133.98500061035156 8351.361328125 134.02928161621094 5310.08837890625 141.2913360595703 5856.20654296875 144.0443115234375 13130.1025390625 145.05355834960938 1158222.25 159.91522216796875 9063.69921875 159.92762756347656 9665.1943359375 159.95201110839844 11116.025390625 159.96453857421875 10959.8427734375 159.9711151123047 8913.3779296875 159.9777374267578 9194.6689453125 159.9830780029297 12030.869140625 159.98944091796875 12011.9912109375 159.995849609375 11583.5576171875 160.00209045410156 12978.724609375 160.0075225830078 16555.25 160.0143585205078 15336.13671875 160.01991271972656 19097.564453125 160.0263214111328 19783.748046875 160.0324249267578 21510.56640625 160.03895568847656 23999.1953125 160.044189453125 31485.849609375 160.05064392089844 27722.94140625 160.05596923828125 21463.986328125 160.0770263671875 5245593.5 160.09971618652344 29194.048828125 160.1056671142578 28330.7421875 160.11209106445312 24101.01171875 160.11753845214844 25838.67578125 160.1239471435547 21980.302734375 160.1299285888672 20389.3125 160.1417999267578 22639.611328125 160.15406799316406 15916.642578125 160.16061401367188 12699.994140625 160.17254638671875 12431.0498046875 160.17897033691406 10896.82421875 160.1857147216797 7753.8134765625 160.19700622558594 11068.5732421875 160.21522521972656 8921.4619140625 160.2292022705078 4763.43359375 160.23416137695312 5800.55517578125 160.2957000732422 5680.11669921875 160.30130004882812 6050.55859375 162.19088745117188 4900.63525390625 168.281494140625 5188.521484375 176.03623962402344 5307.7060546875 192.3189239501953 9481.169921875 196.80726623535156 4888.98876953125 199.44821166992188 12198.9482421875 199.94972229003906 13471.546875 199.9835968017578 10821.5166015625 200.02340698242188 7260.55029296875 200.0852508544922 11255.8330078125 200.1171112060547 9822.2158203125 200.1395263671875 6384.11572265625 200.15049743652344 7883.36083984375 200.1704864501953 8875.1806640625 200.25267028808594 6264.19287109375 205.6811065673828 4949.68701171875 205.68856811523438 5225.6669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677364 PEPMASS=409.141357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677364 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677364 SCANS=843 101.92110443115234 4877.0751953125 131.24391174316406 9151.7568359375 133.84640502929688 13721.2861328125 133.8941192626953 7470.92724609375 133.90521240234375 7329.123046875 133.93238830566406 15513.0068359375 133.9591064453125 7379.6552734375 133.96934509277344 7712.2509765625 134.00802612304688 6390.85986328125 134.0138397216797 6402.29443359375 144.04518127441406 13641.2021484375 144.33421325683594 5053.56982421875 145.05340576171875 116448.9921875 152.55706787109375 5989.611328125 160.0770721435547 104665.5546875 174.4440155029297 4843.94091796875 191.0655975341797 5846.38818359375 191.09889221191406 19749.2578125 191.11668395996094 17969.841796875 191.13414001464844 15457.869140625 192.3175506591797 8137.48779296875 198.66848754882812 6133.42333984375 199.4488525390625 10957.2294921875 199.92874145507812 13822.998046875 200.0107421875 13936.6298828125 200.05703735351562 5262.00537109375 200.07546997070312 10177.9638671875 200.09568786621094 6011.904296875 200.1104736328125 7881.92578125 200.12977600097656 6917.4921875 200.17318725585938 8576.880859375 200.19622802734375 7183.16943359375 200.2197265625 8150.126953125 204.0666961669922 617921.625 205.69781494140625 11327.37890625 210.20858764648438 4708.73095703125 239.7108917236328 4860.58837890625 255.6734161376953 5717.00537109375 260.338134765625 13430.9345703125 271.1829528808594 5147.07177734375 271.2015686035156 11932.2861328125 272.1429748535156 5242.54638671875 278.34478759765625 5040.779296875 281.3238830566406 5710.19970703125 283.8633117675781 14846.1962890625 314.06695556640625 5431.54931640625 330.4673767089844 5543.70654296875 330.6248779296875 7555.54931640625 330.71246337890625 5740.1845703125 340.0355224609375 13943.34765625 340.7143859863281 32921.07421875 340.8279113769531 7058.01171875 354.2197570800781 15031.6318359375 410.8109436035156 5611.78076171875 417.47784423828125 6224.43212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677365 PEPMASS=233.092957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677365 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677365 SCANS=552 55.735137939453125 4468.802734375 55.7448844909668 13995.068359375 55.74795913696289 19147.748046875 55.75186538696289 9682.890625 55.75718688964844 29341.6640625 55.759742736816406 36372.9453125 55.767032623291016 20005.8671875 55.77006912231445 13555.1982421875 55.77568817138672 35159.88671875 55.779361724853516 20920.228515625 55.78385925292969 17368.931640625 55.786598205566406 8454.1083984375 55.788761138916016 14218.5205078125 55.79228210449219 25590.671875 55.799400329589844 18204.146484375 55.803462982177734 7732.30517578125 55.81105041503906 18245.88671875 55.81361770629883 14076.7138671875 55.8162727355957 13882.1513671875 55.81890869140625 9969.4580078125 55.82304763793945 15146.5244140625 55.82583236694336 13834.302734375 55.828514099121094 14638.7861328125 55.83122253417969 9528.7861328125 55.83488082885742 9561.2080078125 55.838043212890625 10950.28125 55.840736389160156 13451.923828125 55.84703826904297 8770.33203125 55.849979400634766 10573.244140625 55.852718353271484 10892.0166015625 55.86467361450195 7109.33203125 67.42479705810547 5285.869140625 71.59808349609375 10247.2509765625 71.6117172241211 8136.89501953125 71.61590576171875 20292.751953125 71.6194839477539 12230.1982421875 71.62630462646484 13070.0712890625 71.62925720214844 4642.5908203125 71.63398742675781 14484.689453125 71.64017486572266 16872.85546875 71.64498901367188 10389.0263671875 71.65670776367188 14497.7734375 71.6761474609375 13961.703125 71.68589782714844 7047.29052734375 71.69060516357422 6698.5126953125 71.69449615478516 14280.9501953125 71.69783782958984 8231.8017578125 71.70706176757812 5889.623046875 71.71194458007812 13130.630859375 71.71609497070312 5687.51318359375 71.7298812866211 7107.70556640625 72.0093765258789 21252.626953125 74.02496337890625 59436.1171875 85.22856140136719 5191.017578125 85.23499298095703 8692.771484375 85.23800659179688 11951.0517578125 85.24248504638672 7833.73095703125 85.2485580444336 7173.86279296875 88.31944274902344 6205.86279296875 90.47368621826172 4957.083984375 95.311767578125 5223.037109375 95.33866882324219 11256.85546875 95.34465026855469 14601.5986328125 95.35420227050781 8275.392578125 95.3589859008789 7180.201171875 95.36760711669922 12082.513671875 95.37760925292969 13236.392578125 95.38693237304688 5846.23193359375 95.39273071289062 7802.6513671875 95.4007568359375 7302.68115234375 95.43201446533203 10787.96875 95.45960998535156 16610.27734375 95.47362518310547 5363.17822265625 95.48662567138672 9337.330078125 95.51349639892578 6889.5146484375 119.3774185180664 5695.904296875 131.0376434326172 376001.8125 133.1663055419922 6937.98193359375 133.17849731445312 10558.474609375 133.19741821289062 10573.9765625 133.22264099121094 5163.6484375 133.2356719970703 6321.8935546875 133.29957580566406 6473.345703125 133.30526733398438 6375.13427734375 133.34376525878906 7484.6796875 144.045654296875 11327.5302734375 145.0541229248047 7385.31396484375 145.97276306152344 5835.3408203125 145.9823455810547 5264.322265625 145.9989471435547 7527.6904296875 146.00502014160156 9833.12890625 146.01539611816406 10560.130859375 146.0203094482422 9852.83203125 146.02700805664062 12826.06640625 146.0358428955078 14126.5390625 146.04141235351562 17563.55859375 146.06101989746094 3122067.75 146.08294677734375 14592.302734375 146.08987426757812 17284.0234375 146.10023498535156 12336.732421875 146.11154174804688 11071.8037109375 146.12149047851562 8432.853515625 146.1267852783203 7244.5439453125 146.16445922851562 6449.36328125 146.16943359375 4897.26904296875 147.07020568847656 5313.845703125 157.0532684326172 484260.15625 158.06211853027344 6014.3994140625 160.07669067382812 46268.62890625 166.4707794189453 6588.2724609375 172.07662963867188 557358.4375 173.07196044921875 193455.84375 173.98538208007812 9302.2626953125 173.99160766601562 7494.40185546875 174.00599670410156 10650.66015625 174.01300048828125 11667.5517578125 174.01939392089844 10861.2138671875 174.02708435058594 16937.6640625 174.03375244140625 16164.763671875 174.04043579101562 15693.052734375 174.04721069335938 16936.0 174.05470275878906 23480.455078125 174.07958984375 3360955.25 174.0946044921875 30576.88671875 174.10365295410156 17871.294921875 174.10995483398438 20462.78515625 174.1172637939453 21180.595703125 174.12290954589844 14585.3857421875 174.13067626953125 13691.8525390625 174.13800048828125 15352.1376953125 174.1447296142578 12359.6865234375 174.15159606933594 9950.48828125 174.15797424316406 8202.91015625 174.1659698486328 11593.3740234375 174.17230224609375 7738.4716796875 187.08743286132812 11486.203125 188.03427124023438 12611.5810546875 189.06607055664062 9224.0869140625 189.1030731201172 1178658.0 192.31658935546875 7376.97509765625 198.71905517578125 8671.423828125 198.8981475830078 6526.4091796875 198.92495727539062 9698.169921875 198.9620819091797 11355.6083984375 198.9879913330078 7474.240234375 199.0092010498047 6986.751953125 199.03665161132812 5048.9111328125 199.06964111328125 8014.07177734375 199.07791137695312 8391.4921875 199.1266326904297 6391.5087890625 199.15122985839844 10644.4033203125 199.2111358642578 5626.79931640625 199.2423553466797 6811.51025390625 199.50393676757812 13325.611328125 202.05068969726562 13190.3095703125 205.52023315429688 9654.51171875 215.0825958251953 26037.4140625 216.0663299560547 416643.15625 218.06936645507812 63119.15625 235.0500030517578 7600.7802734375 237.41673278808594 6102.2529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677366 PEPMASS=467.193298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677366 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677366 SCANS=553 118.25128173828125 4532.39501953125 133.1708221435547 5386.40869140625 133.18112182617188 10023.720703125 133.1925048828125 12879.6083984375 133.22669982910156 7914.74853515625 133.26022338867188 7575.232421875 133.27801513671875 11657.7705078125 133.3291473388672 4796.42041015625 137.57794189453125 6428.9404296875 146.0611572265625 48812.4453125 154.62892150878906 5604.98779296875 157.05337524414062 27547.32421875 166.47068786621094 6807.7958984375 172.0778350830078 9744.7275390625 173.0719451904297 10017.2177734375 174.07948303222656 148619.65625 189.10293579101562 29162.162109375 198.7191162109375 8015.05419921875 198.95724487304688 11570.517578125 198.99942016601562 9303.8779296875 199.02589416503906 7141.64892578125 199.04832458496094 7870.462890625 199.06570434570312 6681.6494140625 199.10023498535156 8093.56005859375 199.11981201171875 14740.2177734375 199.20089721679688 11121.6533203125 199.28274536132812 6843.8349609375 199.5059051513672 13054.13671875 202.93832397460938 4823.42724609375 205.51878356933594 9395.845703125 216.06590270996094 9533.41796875 229.29959106445312 5728.564453125 233.0012664794922 25116.318359375 233.01133728027344 19323.51953125 233.09263610839844 4850607.5 233.17332458496094 26916.484375 233.18348693847656 17663.19921875 236.0627899169922 4927.625 260.1097717285156 9995.078125 270.9117431640625 4910.740234375 271.1708679199219 7493.20458984375 280.69189453125 6293.93310546875 283.862060546875 17961.365234375 327.2967224121094 5071.2646484375 328.8460998535156 5746.74755859375 329.0343933105469 5562.42919921875 329.1785583496094 10598.1259765625 339.73260498046875 13294.7919921875 340.2873840332031 4766.1025390625 340.900634765625 8380.330078125 340.9471740722656 31669.544921875 353.7572937011719 5267.8212890625 354.2117919921875 8904.2314453125 462.41595458984375 6627.4677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677367 PEPMASS=489.174591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677367 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677367 SCANS=558 130.5625457763672 4988.61181640625 133.16798400878906 5743.6748046875 133.21041870117188 10555.16015625 133.2307586669922 10633.66015625 133.25482177734375 9044.4462890625 133.2888641357422 7007.1904296875 133.30393981933594 6764.59033203125 133.3415985107422 8671.7841796875 144.04603576660156 6848.93994140625 146.78555297851562 6597.306640625 165.4798583984375 5266.2919921875 166.58811950683594 4673.4306640625 174.0775146484375 8723.078125 192.3247528076172 11579.427734375 198.72259521484375 8273.671875 198.97120666503906 9170.5546875 198.990966796875 11914.4248046875 199.0724334716797 10252.4951171875 199.09104919433594 9647.3583984375 199.1183624267578 6180.42431640625 199.14022827148438 9297.35546875 199.22312927246094 5325.01953125 199.2813262939453 6619.88623046875 199.3051300048828 5149.796875 199.505615234375 12857.4150390625 216.0374755859375 4910.29052734375 223.7900848388672 4832.478515625 233.09268188476562 116775.078125 240.05116271972656 31676.353515625 255.07470703125 292898.71875 260.1126403808594 9302.337890625 271.20849609375 13906.0888671875 273.6117248535156 7734.04345703125 280.37115478515625 5044.400390625 283.8642272949219 14341.82421875 328.3608093261719 4862.25390625 328.90228271484375 6173.66015625 329.078369140625 7383.5263671875 329.2038879394531 7003.75732421875 339.7371520996094 14460.8984375 340.98065185546875 36181.7734375 354.2300720214844 16372.6298828125 363.1763000488281 5542.5390625 410.8262634277344 6640.55908203125 462.41943359375 6059.0302734375 482.1468505859375 9281.0986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677368 PEPMASS=233.092819 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677368 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677368 SCANS=560 55.77275848388672 10890.0146484375 55.775367736816406 9998.8798828125 55.78505325317383 29830.30859375 55.78730010986328 28770.44140625 55.789581298828125 10526.0712890625 55.793148040771484 12472.1572265625 55.79803466796875 29854.201171875 55.80199432373047 14222.5068359375 55.80503845214844 11516.5966796875 55.808433532714844 9192.7841796875 55.81211471557617 25059.98828125 55.8154411315918 27833.431640625 55.822139739990234 16038.4580078125 55.82445526123047 13045.759765625 55.82700729370117 13090.6259765625 55.831809997558594 17597.716796875 55.836544036865234 14539.9033203125 55.83962631225586 15209.6455078125 55.84396743774414 6806.60546875 55.847476959228516 19188.015625 55.852718353271484 11976.8720703125 55.85932159423828 20747.80078125 55.8648567199707 12964.5595703125 55.871456146240234 17599.009765625 55.876827239990234 9972.1259765625 55.8832893371582 8469.4404296875 55.88883972167969 6240.3076171875 55.895774841308594 8371.9677734375 55.91992950439453 4792.4765625 55.931880950927734 5486.58203125 59.37205123901367 4762.96875 61.174556732177734 5067.39990234375 67.4991683959961 5185.7470703125 68.50933074951172 5023.65869140625 71.64653778076172 7708.9609375 71.65028381347656 16335.4697265625 71.65359497070312 6759.60595703125 71.66764831542969 22575.978515625 71.67105102539062 7418.16943359375 71.67677307128906 6159.08154296875 71.68071746826172 6472.759765625 71.68714141845703 14675.7138671875 71.69076538085938 13012.376953125 71.69943237304688 10949.0302734375 71.70452880859375 16681.048828125 71.70860290527344 7053.98095703125 71.71432495117188 9047.85546875 71.72280883789062 13145.4619140625 71.72810363769531 7738.59375 71.73802947998047 7241.56298828125 71.74083709716797 7009.56982421875 71.7449951171875 8316.5302734375 71.75482940673828 7387.87890625 71.7603988647461 7340.43603515625 71.76725006103516 5860.029296875 71.77213287353516 6220.89794921875 72.00928497314453 17472.734375 74.02498626708984 55215.26953125 80.12406158447266 7095.8525390625 81.32369995117188 5819.63427734375 83.48558807373047 5948.1015625 85.234619140625 16971.724609375 86.67093658447266 5657.24755859375 88.32357788085938 6910.5166015625 95.3835220336914 5985.2666015625 95.38744354248047 7449.525390625 95.39936828613281 7663.18603515625 95.40995788574219 14251.626953125 95.42508697509766 5059.56494140625 95.43071746826172 6726.375 95.43805694580078 9956.8251953125 95.45492553710938 11268.5166015625 95.46636199951172 10906.69921875 95.49496459960938 10572.7158203125 95.50484466552734 5272.21240234375 95.52251434326172 6268.83642578125 95.5333251953125 6595.759765625 105.3861083984375 4940.03173828125 121.7994384765625 5941.10302734375 121.93696594238281 4514.68359375 131.0376739501953 292729.375 133.25352478027344 14570.3564453125 133.28073120117188 5852.3857421875 133.3118133544922 6354.4140625 133.3213653564453 5769.3955078125 133.3414306640625 6151.20947265625 137.5902862548828 5419.15576171875 144.04563903808594 12305.7744140625 145.0546417236328 7387.0927734375 145.9563751220703 5055.177734375 145.96749877929688 5647.77490234375 145.97390747070312 6225.6796875 145.98863220214844 5967.0703125 145.9991912841797 6304.9365234375 146.0056610107422 8226.63671875 146.01524353027344 8784.3798828125 146.02162170410156 10455.2939453125 146.0321044921875 14911.6328125 146.04226684570312 21753.169921875 146.0611114501953 2745640.0 146.08485412597656 16469.810546875 146.0952911376953 13133.76171875 146.1046600341797 8480.099609375 146.11204528808594 12421.95703125 157.05328369140625 431739.34375 160.07679748535156 50858.86328125 163.23451232910156 4321.9404296875 163.2399139404297 4227.193359375 166.48666381835938 6960.95166015625 167.63006591796875 4916.43701171875 172.07672119140625 489048.21875 173.07205200195312 168487.984375 173.57412719726562 5089.2265625 173.97171020507812 7396.26123046875 173.97828674316406 9391.7412109375 173.98484802246094 8177.1298828125 173.99105834960938 5741.26953125 173.9993896484375 9973.65625 174.0060577392578 9571.1474609375 174.01243591308594 8712.564453125 174.01988220214844 11262.5302734375 174.0270233154297 13900.103515625 174.0332489013672 12288.3642578125 174.04127502441406 20980.0703125 174.0552215576172 29705.546875 174.0796661376953 3049870.0 174.11041259765625 21179.62109375 174.11660766601562 15717.0556640625 174.12420654296875 17002.546875 174.12979125976562 10852.298828125 174.137939453125 12689.1982421875 174.14462280273438 10649.6484375 174.15187072753906 10312.8408203125 174.1580047607422 7221.74755859375 174.18714904785156 9176.376953125 185.5280303955078 5863.31689453125 187.0878448486328 14664.0009765625 188.03575134277344 12238.607421875 189.06826782226562 13288.7568359375 189.10316467285156 1097158.5 198.729248046875 8074.82080078125 199.00668334960938 5627.6787109375 199.03143310546875 9545.1982421875 199.0500946044922 13831.458984375 199.0873565673828 10212.9755859375 199.12033081054688 6647.46240234375 199.14039611816406 8559.4990234375 199.15528869628906 9584.5732421875 199.2107696533203 12207.54296875 199.2911834716797 11254.91015625 199.37290954589844 7521.1796875 199.45919799804688 5514.318359375 199.51400756835938 12041.5517578125 202.05079650878906 10701.0615234375 205.5363311767578 6838.62060546875 214.30609130859375 5610.22314453125 215.08279418945312 23627.86328125 216.06642150878906 371161.4375 218.0693817138672 62704.6875 232.59388732910156 5502.33447265625 235.04615783691406 5507.18798828125 239.43121337890625 5085.34716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677369 PEPMASS=467.192871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677369 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677369 SCANS=563 118.72595977783203 5298.2421875 131.2439727783203 8111.50537109375 133.22445678710938 6524.51953125 133.25787353515625 12872.1298828125 133.26809692382812 8885.876953125 133.2782745361328 7588.75439453125 133.30908203125 8714.0244140625 133.32501220703125 8792.125 133.3466796875 8173.5791015625 133.38143920898438 5924.84814453125 144.04551696777344 7462.6982421875 146.0609130859375 67403.03125 147.71705627441406 4902.68798828125 153.0382843017578 4410.5498046875 157.05308532714844 32501.482421875 157.43276977539062 6929.9853515625 172.0759735107422 18903.48046875 173.5702362060547 7142.73876953125 174.07948303222656 160073.515625 189.1028289794922 43777.2109375 192.3202667236328 12268.408203125 193.33094787597656 5878.5146484375 198.72776794433594 7389.58251953125 199.0409698486328 7285.89306640625 199.0638427734375 13695.5546875 199.1420135498047 12602.12109375 199.16656494140625 6093.251953125 199.20384216308594 11831.68359375 199.2286834716797 7687.88916015625 199.28369140625 7536.423828125 199.31436157226562 4917.18603515625 199.36483764648438 7741.49853515625 199.51412963867188 11871.22265625 199.59957885742188 5377.11767578125 205.5328826904297 7410.8740234375 214.28128051757812 8139.33154296875 216.0653533935547 13553.9248046875 233.02285766601562 33378.58984375 233.03271484375 25382.5 233.0443115234375 33631.30078125 233.05465698242188 29486.734375 233.06472778320312 11578.49609375 233.09268188476562 4899971.5 233.12026977539062 21488.740234375 233.1289520263672 26325.298828125 233.1516876220703 31882.947265625 233.16192626953125 22408.802734375 260.127685546875 12749.228515625 271.20306396484375 14842.0146484375 271.4728088378906 5157.1875 273.6127014160156 6841.7783203125 277.8403015136719 5265.66650390625 279.8467712402344 5848.88037109375 280.6468505859375 6825.83349609375 283.8646240234375 13735.6708984375 295.9571533203125 5561.828125 329.18853759765625 8617.9970703125 339.7596130371094 12369.3173828125 340.9614562988281 35719.00390625 354.2234191894531 14878.6865234375 418.2623291015625 4869.59326171875 420.2852478027344 5318.123046875 462.4490661621094 6336.505859375 463.56793212890625 5107.4765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677370 PEPMASS=489.174683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677370 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677370 SCANS=568 133.22962951660156 8533.794921875 133.24319458007812 4953.85302734375 133.2539825439453 5897.0234375 133.27235412597656 14597.9599609375 133.28219604492188 5348.75244140625 133.30506896972656 7323.77490234375 133.3286590576172 8748.7578125 133.37448120117188 6047.8056640625 133.3975372314453 7009.76318359375 137.59336853027344 6416.64013671875 139.6343994140625 5013.615234375 166.48521423339844 7778.60546875 173.11131286621094 4867.048828125 190.03990173339844 4930.52392578125 192.338623046875 8868.8740234375 198.67686462402344 5514.48095703125 198.9886932373047 7010.80615234375 199.01747131347656 6478.43212890625 199.0415496826172 8754.9365234375 199.07081604003906 12513.67578125 199.097412109375 6421.88330078125 199.13140869140625 11652.8251953125 199.15048217773438 7909.75634765625 199.17251586914062 9244.1201171875 199.19989013671875 12998.0361328125 199.22071838378906 6869.17529296875 199.23756408691406 5913.3154296875 199.2816619873047 8490.556640625 199.3598175048828 5932.94189453125 199.51455688476562 12464.7880859375 206.78541564941406 4959.3291015625 233.09300231933594 83116.140625 236.6608123779297 4930.9501953125 240.05059814453125 16037.779296875 240.33712768554688 4139.720703125 240.7921142578125 5439.6552734375 248.51109313964844 4310.5146484375 255.07464599609375 174262.984375 260.13446044921875 8662.52734375 268.7756042480469 5214.14501953125 271.23004150390625 13250.16796875 280.1940002441406 5713.00927734375 280.8769226074219 4886.6201171875 283.8619079589844 15130.8984375 317.3700256347656 4895.85400390625 329.0030212402344 7375.55615234375 329.17193603515625 6489.25390625 339.76568603515625 12529.171875 340.921630859375 31844.490234375 354.2576904296875 14669.8349609375 441.5436096191406 5603.6142578125 462.4579772949219 9788.9853515625 482.1823425292969 12034.865234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677371 PEPMASS=233.092865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677371 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677371 SCANS=549 55.714561462402344 4632.3564453125 55.716800689697266 8466.86328125 55.72028350830078 7443.66015625 55.72334289550781 12449.6171875 55.72636413574219 14680.833984375 55.72889709472656 18809.1796875 55.73196792602539 13469.998046875 55.73542404174805 18509.783203125 55.73810577392578 24777.998046875 55.740970611572266 25639.041015625 55.74486541748047 15943.771484375 55.75015640258789 40519.77734375 55.753257751464844 17528.833984375 55.75715637207031 7702.2646484375 55.760128021240234 14015.6943359375 55.76350021362305 19397.794921875 55.76900100708008 18108.314453125 55.77406692504883 22390.416015625 55.77885437011719 15717.2490234375 55.78614044189453 20103.83203125 55.790855407714844 19722.341796875 55.795021057128906 10108.5908203125 55.79867172241211 13296.578125 55.80243682861328 18161.6640625 55.80774688720703 7041.2158203125 55.81147766113281 12551.91015625 55.81411361694336 12594.869140625 55.81987380981445 6670.75634765625 55.82381820678711 13014.068359375 55.825557708740234 11253.267578125 55.83203125 4403.73828125 55.8382453918457 8411.2734375 56.517852783203125 4693.1787109375 60.062625885009766 4343.4873046875 67.33128356933594 5170.33203125 70.49967956542969 5107.0849609375 71.56587219238281 5199.814453125 71.57427978515625 7624.5048828125 71.57797241210938 10843.18359375 71.58197784423828 4920.236328125 71.58789825439453 14040.2587890625 71.5915756225586 14688.87890625 71.5960464477539 16832.427734375 71.60531616210938 22726.513671875 71.6123275756836 11390.4697265625 71.61918640136719 6546.859375 71.62464904785156 15255.7607421875 71.63333892822266 12730.501953125 71.63999938964844 14326.3701171875 71.64697265625 12087.681640625 71.66106414794922 8967.6884765625 71.66512298583984 13475.703125 71.67728424072266 6538.34716796875 71.68408966064453 9298.4931640625 71.69465637207031 6227.5400390625 71.70214080810547 6486.232421875 71.71308135986328 5773.1259765625 72.00941467285156 23474.021484375 74.0249252319336 60980.04296875 74.03762817382812 5919.294921875 84.588623046875 5433.43310546875 85.23371887207031 15033.296875 89.36551666259766 4935.52001953125 95.28556060791016 5495.6943359375 95.29151153564453 8204.7998046875 95.30646514892578 8236.880859375 95.3130111694336 11072.2431640625 95.31964111328125 10700.8681640625 95.33231353759766 16909.53515625 95.34429931640625 5975.97998046875 95.35015869140625 6261.1943359375 95.3609390258789 7904.75146484375 95.37015533447266 12129.6728515625 95.38668060302734 11214.4931640625 95.39033508300781 5737.6015625 95.4136734008789 7519.96142578125 95.42211151123047 7319.5234375 95.44912719726562 9727.2529296875 95.45732879638672 6136.32373046875 95.47630310058594 6294.3525390625 96.33140563964844 4827.873046875 104.1158676147461 5356.21337890625 131.0376434326172 355279.375 131.25352478027344 7665.1904296875 132.04647827148438 8748.861328125 133.12191772460938 10018.642578125 133.12986755371094 6035.70361328125 133.14305114746094 11655.6611328125 133.1673583984375 4362.81201171875 133.17556762695312 5845.11376953125 133.18682861328125 10067.1416015625 133.2088623046875 5469.46142578125 133.2340545654297 8433.482421875 133.2433624267578 5269.01123046875 133.2816619873047 7611.21044921875 144.04576110839844 15389.3935546875 145.9833984375 9452.3857421875 145.99102783203125 5427.1875 145.9994659423828 10754.373046875 146.00912475585938 9140.970703125 146.01573181152344 10694.3427734375 146.02670288085938 15360.318359375 146.0364990234375 19396.71484375 146.04116821289062 15465.1142578125 146.0610809326172 3154674.5 146.0811309814453 13865.2431640625 146.09010314941406 23398.02734375 146.1005401611328 13695.5078125 146.11090087890625 10030.2294921875 146.1162567138672 8451.4970703125 146.13807678222656 7410.65673828125 146.16575622558594 5798.56005859375 146.17454528808594 5824.556640625 147.0329132080078 6242.640625 147.83853149414062 6335.208984375 157.0532989501953 493566.40625 158.060546875 7712.02197265625 160.0406036376953 6607.06591796875 160.07679748535156 55689.890625 169.0659942626953 5351.13671875 171.68690490722656 5578.64111328125 172.07672119140625 536807.75 173.07196044921875 201830.390625 173.98548889160156 8659.615234375 173.9908905029297 6222.720703125 173.99966430664062 16438.5859375 174.0130157470703 13070.7255859375 174.0203094482422 15814.7265625 174.0251007080078 10670.982421875 174.03421020507812 20980.3046875 174.03927612304688 13557.814453125 174.0478057861328 24851.67578125 174.05482482910156 22729.203125 174.07965087890625 3423894.25 174.10360717773438 15015.7919921875 174.1088409423828 14307.1875 174.11756896972656 26640.857421875 174.13125610351562 19603.787109375 174.1374969482422 13777.462890625 174.14491271972656 12805.712890625 174.15074157714844 8411.96875 174.1728515625 10900.103515625 174.17893981933594 7081.904296875 187.0874786376953 13965.9189453125 188.03541564941406 15608.6083984375 189.06687927246094 16337.091796875 189.10313415527344 1199435.625 192.33670043945312 6793.59033203125 193.91671752929688 5315.89794921875 196.43353271484375 6070.751953125 198.72103881835938 6867.8583984375 198.79946899414062 6716.2470703125 198.8361053466797 7580.19140625 198.85438537597656 13723.330078125 198.88992309570312 9542.8623046875 198.93540954589844 14715.0166015625 198.99581909179688 8418.7373046875 199.02557373046875 7027.95849609375 199.0485382080078 10643.51953125 199.10897827148438 9211.2236328125 199.1299285888672 8559.609375 199.5116424560547 8274.720703125 202.04994201660156 12174.404296875 205.5235137939453 8344.646484375 214.3303680419922 5398.6142578125 215.08309936523438 22347.724609375 216.06640625 421245.5 218.06935119628906 71663.2890625 235.04774475097656 11394.8271484375 240.49371337890625 6023.63671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677372 PEPMASS=467.193115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677372 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677372 SCANS=550 131.03509521484375 7007.4599609375 133.12637329101562 8457.95703125 133.14404296875 6736.3671875 133.1763153076172 9060.3369140625 133.1910858154297 8646.4775390625 133.21063232421875 9736.3076171875 133.24545288085938 13944.0732421875 133.29043579101562 8360.5859375 133.3380126953125 5748.84033203125 139.4596710205078 4854.5107421875 144.04600524902344 15698.0302734375 146.06109619140625 54382.08984375 157.0531768798828 46883.859375 171.06739807128906 4734.37451171875 172.07643127441406 17020.55078125 173.07028198242188 11147.4736328125 173.5760040283203 5654.8681640625 174.0794219970703 141216.03125 183.58316040039062 5170.46826171875 189.1033477783203 38294.91796875 192.32882690429688 6121.87353515625 198.8174285888672 8008.51123046875 198.8570556640625 8626.7197265625 198.88330078125 5540.20654296875 198.89822387695312 7915.69873046875 198.9398193359375 14572.5986328125 198.99407958984375 12972.013671875 199.0416259765625 11623.1787109375 199.05992126464844 10598.138671875 199.1219482421875 10799.2275390625 199.1422119140625 10481.2158203125 199.22581481933594 7268.828125 199.5126953125 12151.0439453125 205.51077270507812 5739.4521484375 214.2919158935547 5207.087890625 216.06646728515625 14727.458984375 233.0227508544922 30356.361328125 233.0331268310547 32181.544921875 233.04388427734375 31706.287109375 233.05487060546875 34096.4609375 233.06605529785156 12150.67578125 233.09271240234375 5293705.0 233.11892700195312 22434.740234375 233.12991333007812 26070.080078125 233.15159606933594 33701.98046875 233.162109375 27213.169921875 233.21652221679688 21883.884765625 233.22618103027344 12575.7373046875 260.1073913574219 8392.5029296875 266.64849853515625 5755.1328125 271.2152404785156 15638.0244140625 274.6854248046875 4450.8251953125 283.864501953125 18823.052734375 321.23016357421875 5079.22216796875 339.7318115234375 15127.0751953125 340.88958740234375 5677.4501953125 340.9338684082031 32455.033203125 340.9781494140625 6952.279296875 354.23870849609375 16027.7861328125 365.054443359375 5005.49609375 403.9128723144531 6431.28662109375 410.8327941894531 6564.72412109375 462.4117431640625 8490.75 END IONS BEGIN IONS TITLE=CCMSLIB00006677373 PEPMASS=489.174713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677373 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677373 SCANS=555 133.09959411621094 7457.0009765625 133.10897827148438 5725.68798828125 133.12637329101562 8230.287109375 133.14413452148438 12719.1611328125 133.17674255371094 8129.6748046875 133.18785095214844 5700.57373046875 133.21287536621094 6286.85009765625 133.2553253173828 6878.75732421875 133.28720092773438 5942.8203125 137.57493591308594 7187.6337890625 142.72705078125 4190.80908203125 142.73431396484375 5137.42041015625 144.04519653320312 15122.5810546875 145.8267822265625 6567.4873046875 166.46475219726562 6707.9716796875 173.6082000732422 6782.5986328125 174.06649780273438 4436.59228515625 174.07940673828125 12017.3642578125 189.4535675048828 5228.53662109375 192.3610382080078 8653.3759765625 198.7213134765625 9435.1943359375 198.8460693359375 10012.07421875 198.88206481933594 10397.541015625 198.89414978027344 6417.32763671875 198.9259796142578 9422.7470703125 198.99981689453125 15051.22265625 199.0270233154297 11848.7509765625 199.05210876464844 7261.35205078125 199.0832977294922 8992.1044921875 199.1316375732422 5549.53271484375 199.164306640625 5642.9736328125 199.51150512695312 13707.296875 205.51327514648438 8063.06201171875 233.09268188476562 200320.1875 240.05130004882812 53179.609375 249.9298553466797 4837.6201171875 255.07456970214844 455259.09375 260.1015625 8372.9599609375 271.2604675292969 12586.6552734375 276.4872741699219 4765.27783203125 280.3145446777344 5889.6103515625 280.5248107910156 5559.21044921875 280.6136779785156 7357.59619140625 281.7611999511719 5671.94580078125 283.86138916015625 12632.2802734375 286.363037109375 5274.8505859375 328.677734375 6500.87158203125 328.8570251464844 6270.5751953125 328.9737854003906 7160.357421875 339.7257080078125 12602.2314453125 340.9376220703125 7423.73291015625 340.98388671875 35740.16796875 354.3003845214844 14829.1044921875 462.408203125 9562.4150390625 482.23785400390625 11579.9619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677374 PEPMASS=233.093552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677374 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677374 SCANS=562 55.88951873779297 7179.259765625 55.892738342285156 19811.03125 55.89570236206055 20468.978515625 55.89957046508789 9427.55078125 55.9048957824707 37075.96484375 55.90773391723633 26392.9609375 55.91032791137695 17663.361328125 55.9139518737793 11257.4990234375 55.9171257019043 23233.19140625 55.92282485961914 35491.43359375 55.926055908203125 22342.005859375 55.929344177246094 6047.78466796875 55.93157958984375 6412.25341796875 55.93406295776367 12112.7080078125 55.93634796142578 11905.044921875 55.93935012817383 19998.3359375 55.9443473815918 20192.677734375 55.9472541809082 15615.7001953125 55.95146942138672 5075.5126953125 55.95867156982422 15120.6630859375 55.96125411987305 6778.08251953125 55.96472930908203 17008.884765625 55.971893310546875 14173.982421875 55.97658920288086 12329.4453125 55.984317779541016 11122.5263671875 55.98908233642578 12983.3515625 55.99623489379883 7202.6962890625 56.000667572021484 10329.9404296875 56.01203155517578 5539.1767578125 61.72761154174805 5206.37939453125 67.45655059814453 4263.32080078125 67.4615249633789 5092.71826171875 69.59718322753906 5661.5283203125 70.60830688476562 4983.7744140625 71.78378295898438 6385.67529296875 71.78838348388672 7734.42041015625 71.79322052001953 6312.41845703125 71.80197143554688 12435.611328125 71.80601501464844 23510.251953125 71.8095474243164 12731.9169921875 71.81558990478516 10548.51953125 71.82029724121094 9905.359375 71.82368469238281 15430.9619140625 71.82853698730469 19540.46484375 71.83349609375 8785.923828125 71.83888244628906 5383.9794921875 71.84107208251953 4913.3232421875 71.84500122070312 15535.4609375 71.85206604003906 10589.365234375 71.8586196899414 10167.09765625 71.86390686035156 15587.05859375 71.88391876220703 13263.3330078125 71.88884735107422 8594.8837890625 71.90155792236328 8675.5849609375 71.90662384033203 9265.587890625 71.91816711425781 6038.37548828125 71.94292449951172 4338.72607421875 72.00965118408203 27519.4375 74.02519989013672 65916.359375 76.596435546875 4419.71826171875 82.48191833496094 4463.08984375 85.16816711425781 5139.69580078125 85.18816375732422 15024.86328125 85.19377136230469 4688.37255859375 86.61203002929688 6001.5048828125 88.24383544921875 6072.17626953125 95.56436157226562 5551.49365234375 95.59214782714844 11680.900390625 95.596923828125 12091.3935546875 95.60613250732422 10884.90625 95.61983489990234 16906.130859375 95.62810516357422 10625.0498046875 95.63933563232422 5885.4365234375 95.651123046875 12790.37890625 95.66253662109375 8195.6328125 95.68370819091797 9128.6533203125 95.71186828613281 12533.15234375 95.73942565917969 5967.90625 95.76619720458984 7895.50830078125 105.03561401367188 5353.53515625 126.00684356689453 5951.2880859375 128.8566131591797 4610.0673828125 131.0380859375 344422.34375 131.27206420898438 7695.4921875 132.04568481445312 6334.88037109375 133.5061492919922 8413.19921875 133.54978942871094 11360.9091796875 133.57632446289062 10049.3154296875 133.59466552734375 7280.25634765625 133.60655212402344 4565.2802734375 133.6504669189453 7921.0673828125 133.6864776611328 7233.89404296875 133.69583129882812 6576.3955078125 137.53372192382812 6117.2177734375 144.04551696777344 10865.3046875 145.0541229248047 11051.3818359375 145.96873474121094 8238.5830078125 145.98587036132812 6619.82763671875 145.99017333984375 10255.626953125 146.0015869140625 7762.9228515625 146.0068817138672 9362.5498046875 146.01156616210938 13273.6513671875 146.0179901123047 9623.6650390625 146.0229949951172 12426.15234375 146.02764892578125 17690.646484375 146.033447265625 16898.9375 146.03860473632812 17563.794921875 146.04347229003906 17559.5546875 146.06161499023438 3224078.5 146.08154296875 17038.671875 146.0863800048828 17283.470703125 146.09197998046875 14776.8232421875 146.09779357910156 12733.2529296875 146.10214233398438 15829.1748046875 146.10777282714844 12682.0087890625 146.1129913330078 12181.458984375 146.123291015625 11722.32421875 146.129638671875 7165.2568359375 146.13430786132812 7980.94384765625 146.14065551757812 5274.3662109375 146.1448516845703 7650.98583984375 157.05380249023438 525825.9375 157.46897888183594 9623.36328125 158.0619659423828 9657.328125 159.06874084472656 6543.56494140625 160.041015625 8291.6435546875 160.0772705078125 55564.69140625 166.41651916503906 6638.27734375 172.07730102539062 580001.3125 173.0726318359375 179057.3125 173.98663330078125 9995.6845703125 173.99624633789062 6452.00244140625 174.0064697265625 10201.392578125 174.01358032226562 10668.0029296875 174.02151489257812 10857.6923828125 174.03497314453125 20050.4140625 174.0478973388672 18821.505859375 174.05563354492188 22150.14453125 174.08021545410156 3439252.0 174.11033630371094 17917.96875 174.1168670654297 16015.4140625 174.1313934326172 14397.37109375 174.14573669433594 12749.1494140625 174.15914916992188 8686.658203125 174.16587829589844 10108.0322265625 174.1871337890625 8591.544921875 174.1956329345703 7208.7490234375 187.08779907226562 9935.001953125 188.03651428222656 15741.8076171875 189.0677032470703 16995.302734375 189.103759765625 1296946.125 192.36253356933594 11394.0419921875 195.8676300048828 5463.58544921875 198.54791259765625 8161.96923828125 199.32643127441406 11626.03125 199.4302520751953 7442.02880859375 199.4493865966797 11376.318359375 199.48809814453125 13070.4873046875 199.5330352783203 13877.9755859375 199.56480407714844 10141.1376953125 199.60215759277344 8113.849609375 199.63267517089844 9837.400390625 199.6780242919922 6734.59521484375 199.69244384765625 6806.43408203125 199.76983642578125 7294.57763671875 202.05142211914062 14501.05078125 203.6714324951172 5191.71875 205.45440673828125 9947.7880859375 214.32810974121094 5284.46240234375 215.08282470703125 21669.779296875 216.0670623779297 442033.875 218.06988525390625 63585.1640625 235.04693603515625 9506.619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677375 PEPMASS=467.194397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677375 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677375 SCANS=560 131.0363311767578 10310.6318359375 131.27403259277344 8701.671875 133.51226806640625 4060.16943359375 133.529296875 12253.048828125 133.54586791992188 9649.5009765625 133.57467651367188 7858.42578125 133.59320068359375 9864.3642578125 133.61419677734375 5624.7275390625 133.6510467529297 7692.75634765625 133.69586181640625 8459.0107421875 135.1496124267578 4962.193359375 137.53453063964844 6729.61767578125 144.0455322265625 15089.0009765625 146.0615234375 73919.7265625 153.60227966308594 4364.9453125 157.05348205566406 53194.265625 157.46841430664062 5039.4365234375 159.45945739746094 5453.4462890625 166.02786254882812 4908.81005859375 166.41587829589844 6168.42529296875 172.07730102539062 14499.6640625 173.07241821289062 15211.2392578125 174.08016967773438 171890.703125 189.103515625 40672.015625 192.3660125732422 8863.109375 199.32566833496094 11534.740234375 199.4515838623047 14364.455078125 199.49395751953125 5862.9697265625 199.53585815429688 12181.0751953125 199.55654907226562 11800.212890625 199.60755920410156 11488.515625 199.6263885498047 7456.7890625 199.64651489257812 5137.2734375 199.66986083984375 11967.5107421875 199.74046325683594 5952.29931640625 199.79583740234375 5891.45947265625 205.4515380859375 8570.1240234375 216.0674285888672 16160.52734375 229.84048461914062 5377.8681640625 232.8082275390625 9743.9638671875 232.81666564941406 5564.02587890625 232.82962036132812 11472.88671875 232.83949279785156 9408.1162109375 232.87266540527344 14085.4111328125 232.88278198242188 10424.625 232.89378356933594 14390.98046875 232.9036407470703 12021.9296875 232.9148712158203 14471.541015625 232.92613220214844 16556.875 232.93605041503906 13853.025390625 232.95849609375 21909.986328125 232.968505859375 18787.154296875 232.97947692871094 20954.85546875 232.99046325683594 24495.458984375 233.0006866455078 23219.716796875 233.01168823242188 29295.83984375 233.0231475830078 41358.0625 233.032470703125 31355.244140625 233.04415893554688 39829.1796875 233.05453491210938 37331.86328125 233.09344482421875 6268424.5 233.11717224121094 55648.07421875 233.13047790527344 30573.62890625 233.1409454345703 39317.76171875 233.15187072753906 45126.1796875 233.16087341308594 27505.3671875 233.1732635498047 32120.0859375 233.1838836669922 28575.154296875 233.19435119628906 23492.146484375 233.20538330078125 22638.048828125 233.21609497070312 20342.59375 233.22674560546875 18412.314453125 233.23756408691406 17353.955078125 233.24876403808594 18523.70703125 233.25888061523438 14302.978515625 233.26976013183594 13068.681640625 233.2809600830078 13242.3837890625 233.29161071777344 14697.41796875 233.3024444580078 11913.13671875 233.310791015625 7180.5908203125 233.3246307373047 15687.9267578125 233.36770629882812 12370.8681640625 233.37606811523438 6687.267578125 239.75535583496094 4522.6044921875 240.29002380371094 6289.43017578125 240.73614501953125 4870.51708984375 260.0262145996094 10357.2060546875 264.7372131347656 4920.869140625 271.26409912109375 14673.55859375 281.0538024902344 6947.4140625 283.86383056640625 14852.0283203125 287.9606628417969 5721.34033203125 296.7243957519531 5703.70849609375 329.6700134277344 7455.0478515625 329.7502136230469 5625.74609375 329.8372497558594 10824.85546875 330.19500732421875 5432.119140625 339.62371826171875 7509.9228515625 340.7821350097656 33326.7578125 340.8298645019531 10112.3642578125 341.4362487792969 4930.91552734375 354.3066711425781 16475.9453125 384.610595703125 5999.27294921875 410.9067687988281 7382.03515625 425.63958740234375 5743.490234375 462.2606506347656 7925.19189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677376 PEPMASS=489.176514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677376 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677376 SCANS=567 131.27090454101562 7733.45263671875 133.5077362060547 11192.7333984375 133.51834106445312 7504.65283203125 133.53062438964844 7284.64697265625 133.5390625 6130.87890625 133.5513153076172 7589.1533203125 133.5845947265625 10415.8798828125 133.6080780029297 9047.21484375 133.6552734375 7128.80224609375 133.66909790039062 6220.39111328125 183.52049255371094 4577.96337890625 191.0773162841797 14575.22265625 191.0948486328125 19238.99609375 191.1092071533203 24405.4609375 191.1266632080078 21366.94140625 191.29330444335938 6209.26806640625 192.36264038085938 10854.5771484375 198.91983032226562 5899.88232421875 199.32582092285156 9865.1767578125 199.4088592529297 7449.18798828125 199.4344940185547 11913.8173828125 199.46966552734375 8460.3662109375 199.50523376464844 10712.1455078125 199.53411865234375 12597.1162109375 199.55398559570312 13147.3212890625 199.59861755371094 13381.375 199.68272399902344 11467.28125 205.45233154296875 7314.1669921875 217.89349365234375 5256.03955078125 220.33714294433594 5162.953125 233.09376525878906 53877.875 233.36117553710938 5048.28759765625 240.0517120361328 10730.814453125 240.38821411132812 5121.44287109375 255.07557678222656 126402.5625 259.3490295410156 5958.220703125 260.029052734375 8780.6640625 271.25909423828125 16049.4736328125 279.9748840332031 5103.798828125 280.23583984375 4831.53125 283.86187744140625 15742.5029296875 287.7736511230469 5288.18798828125 293.20556640625 4925.89306640625 305.0911865234375 5801.68408203125 329.77972412109375 6073.11328125 329.8326721191406 7845.82568359375 329.94195556640625 4953.1376953125 329.9761047363281 8097.59033203125 336.3778076171875 5162.14794921875 339.6274108886719 10519.4765625 340.74884033203125 32729.982421875 340.80999755859375 7283.2119140625 354.2984924316406 13126.41796875 384.59906005859375 5601.78125 396.9388122558594 5112.37060546875 462.2647705078125 8233.1513671875 482.24102783203125 13864.9541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677377 PEPMASS=233.093536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677377 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677377 SCANS=560 55.75881576538086 5228.94287109375 55.76213455200195 7446.8515625 55.76524353027344 11261.4384765625 55.77102279663086 17883.271484375 55.77450942993164 19744.26953125 55.777347564697266 29152.5390625 55.78285217285156 29029.45703125 55.7870979309082 13163.7197265625 55.790008544921875 26286.236328125 55.7947883605957 15889.7646484375 55.7990608215332 34361.34375 55.80351638793945 20823.486328125 55.80756378173828 14549.6533203125 55.812564849853516 17388.9765625 55.815185546875 8761.23828125 55.818115234375 8920.8115234375 55.823604583740234 20790.326171875 55.82814025878906 7645.2060546875 55.83446502685547 19144.462890625 55.83820724487305 9824.896484375 55.84614181518555 18611.69921875 55.85057830810547 10919.0908203125 55.854557037353516 6332.8359375 55.85822296142578 14420.181640625 55.8626823425293 8811.3388671875 55.866455078125 7356.2509765625 55.870277404785156 11049.99609375 55.87470626831055 7107.29736328125 55.87665557861328 5633.3583984375 55.88258361816406 7368.2431640625 59.10489273071289 4896.11181640625 60.361385345458984 4689.7607421875 63.51570129394531 4504.68505859375 65.68441772460938 4276.55078125 67.64863586425781 4918.80615234375 68.83312225341797 5719.80419921875 71.62797546386719 4742.90234375 71.63152313232422 7996.74462890625 71.6375961303711 13714.203125 71.64104461669922 5775.98828125 71.64559936523438 11301.1806640625 71.64823150634766 16083.216796875 71.65562438964844 17761.873046875 71.66445922851562 13421.60546875 71.66979217529297 23185.8671875 71.67394256591797 9471.0791015625 71.68038940429688 7055.2880859375 71.68841552734375 13121.5087890625 71.7058334350586 13570.7802734375 71.7165298461914 9132.947265625 71.72372436523438 8845.5537109375 71.73426818847656 7648.55810546875 71.73796844482422 9559.28125 71.7443618774414 6806.88720703125 71.76007080078125 6823.8447265625 72.00959014892578 21737.51171875 74.02520751953125 67940.4765625 75.26963806152344 4459.44482421875 77.2453384399414 5595.0576171875 82.51152038574219 5308.99267578125 82.6374282836914 5232.884765625 82.77814483642578 4188.68994140625 85.18838500976562 16586.0703125 85.19358825683594 6440.4345703125 86.31018829345703 4398.23876953125 86.46073913574219 4805.7314453125 86.62385559082031 4982.41796875 88.11216735839844 4235.529296875 95.36650085449219 6763.39111328125 95.37240600585938 6605.638671875 95.38290405273438 9323.4326171875 95.39373016357422 11479.9384765625 95.40899658203125 12703.3974609375 95.41608428955078 13628.04296875 95.43136596679688 10382.951171875 95.44415283203125 11629.669921875 95.47073364257812 11569.3544921875 95.47818756103516 6523.28564453125 95.49883270263672 7213.5068359375 95.50739288330078 5766.69091796875 95.53333282470703 4330.13134765625 95.54046630859375 5833.4892578125 97.50321960449219 5256.3388671875 102.72492218017578 6645.212890625 105.34379577636719 4533.16015625 131.03810119628906 362706.40625 133.05552673339844 6327.7119140625 133.2292022705078 10690.064453125 133.25155639648438 13546.5185546875 133.28689575195312 8946.0791015625 133.2958221435547 5891.49560546875 133.30763244628906 9585.978515625 133.32102966308594 7921.09033203125 133.35580444335938 4483.7607421875 133.36196899414062 5828.94384765625 141.31150817871094 4749.380859375 144.04559326171875 18604.5078125 145.054443359375 13221.279296875 145.97996520996094 6184.46533203125 145.9849395751953 8516.5703125 145.9913330078125 6221.8837890625 145.99571228027344 8511.59765625 146.0012664794922 8285.796875 146.00723266601562 8278.44921875 146.01174926757812 11497.7109375 146.0173797607422 12294.6767578125 146.0227508544922 14198.7529296875 146.02804565429688 17589.2265625 146.033203125 16760.763671875 146.0382537841797 19960.228515625 146.0439453125 12468.4443359375 146.06163024902344 3229803.25 146.0813446044922 18447.2265625 146.0865020751953 17348.638671875 146.0918426513672 16484.861328125 146.09706115722656 14584.5078125 146.10353088378906 10984.369140625 146.1073760986328 16371.810546875 146.1137237548828 8230.65625 146.1233367919922 13212.5888671875 157.05384826660156 508963.96875 158.06227111816406 7710.45703125 159.7527618408203 5291.23681640625 160.04100036621094 7194.71240234375 160.07713317871094 56993.9140625 166.4264373779297 5786.0595703125 172.0773468017578 549200.4375 173.0725555419922 212727.046875 173.9584503173828 7970.61328125 173.97305297851562 5697.2109375 173.98646545410156 10609.767578125 173.9976348876953 6694.48095703125 174.00730895996094 12403.865234375 174.02081298828125 13195.158203125 174.03431701660156 14710.287109375 174.04188537597656 18300.330078125 174.05406188964844 15989.392578125 174.08026123046875 3434538.5 174.1103057861328 17021.455078125 174.11666870117188 16132.404296875 174.1240692138672 15230.0498046875 174.1383514404297 14227.865234375 174.1521453857422 10698.1826171875 174.17276000976562 8836.6826171875 174.1778564453125 6361.4990234375 174.1872100830078 6786.72705078125 187.08839416503906 13725.70703125 188.03610229492188 8427.78125 189.0676727294922 14915.5546875 189.10377502441406 1269201.375 192.34642028808594 5601.51123046875 192.3587188720703 7120.0947265625 198.5613250732422 8930.40234375 198.97642517089844 6375.4853515625 199.00222778320312 9107.90625 199.0219268798828 8540.6328125 199.0407257080078 12602.423828125 199.10252380371094 12678.3212890625 199.12347412109375 9464.0498046875 199.1650848388672 11500.9501953125 199.24635314941406 9479.1904296875 199.34117126464844 15420.615234375 202.05136108398438 14601.361328125 203.0609130859375 6734.01513671875 205.46697998046875 7090.72314453125 214.33021545410156 5110.58203125 215.08413696289062 23340.6953125 216.0670623779297 446136.03125 218.07044982910156 56345.6328125 233.0904541015625 5683.29248046875 240.28533935546875 4904.482421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677378 PEPMASS=467.194427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677378 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677378 SCANS=562 131.2628631591797 6894.5146484375 133.1921844482422 5806.767578125 133.20242309570312 6769.74755859375 133.21038818359375 7254.625 133.22418212890625 7952.7177734375 133.23690795898438 7088.75 133.25218200683594 10194.865234375 133.28411865234375 6561.0673828125 133.294189453125 8762.5634765625 133.30181884765625 5458.69287109375 133.32333374023438 7662.0625 133.3577117919922 6435.95751953125 133.36460876464844 5014.1279296875 144.04522705078125 11591.0791015625 146.0614471435547 70621.0625 157.05340576171875 40446.328125 172.0768585205078 17747.974609375 173.0724639892578 15162.1435546875 174.08013916015625 165826.828125 174.15902709960938 5025.6845703125 183.9329376220703 5196.6884765625 189.10406494140625 37126.85546875 192.35134887695312 11027.0732421875 198.51524353027344 5368.818359375 198.5614471435547 9446.427734375 198.96461486816406 5759.2451171875 198.9873504638672 5641.69775390625 199.0154266357422 11484.255859375 199.0437469482422 13009.59765625 199.1006317138672 9458.3173828125 199.16717529296875 14160.4814453125 199.20809936523438 6708.0400390625 199.23135375976562 5900.35791015625 199.24647521972656 8227.638671875 199.2901611328125 8959.8818359375 199.34092712402344 13959.595703125 216.06674194335938 24008.9140625 226.53799438476562 5270.85888671875 232.8512420654297 13080.2373046875 232.86050415039062 8452.427734375 232.89413452148438 14261.4892578125 232.90220642089844 8937.296875 232.91578674316406 18447.42578125 232.9242401123047 11381.8515625 232.93714904785156 18410.501953125 232.9461212158203 12875.9931640625 232.95852661132812 21793.8046875 232.96881103515625 18565.548828125 232.9792022705078 20886.533203125 232.990234375 24577.375 233.0015411376953 30244.267578125 233.0110321044922 24650.466796875 233.02273559570312 32761.962890625 233.0330810546875 33493.640625 233.04444885253906 42411.140625 233.0533447265625 28548.759765625 233.0934600830078 6149176.5 233.13047790527344 33506.57421875 233.1408233642578 38638.47265625 233.1515655517578 37034.6875 233.16192626953125 30794.2421875 233.1734161376953 33257.1640625 233.1834259033203 24442.580078125 233.1942901611328 21201.18359375 233.20574951171875 26730.220703125 233.215576171875 18432.76171875 233.2266387939453 17665.24609375 233.2380828857422 20119.734375 233.2476806640625 14130.0966796875 233.25961303710938 15850.82421875 233.26869201660156 10372.2421875 233.2915496826172 12304.59765625 233.30198669433594 10374.3994140625 233.5081024169922 7434.92919921875 233.51564025878906 5623.14794921875 260.04095458984375 9711.7607421875 271.2102355957031 6817.705078125 271.24444580078125 12673.9638671875 280.51422119140625 4517.76806640625 281.66656494140625 5530.4111328125 283.86181640625 17099.517578125 325.8070983886719 5464.95947265625 329.2614440917969 6987.7734375 339.64373779296875 12478.916015625 340.74859619140625 32834.65625 340.813232421875 8682.2275390625 348.9610290527344 6575.83447265625 354.27764892578125 17299.416015625 462.2882995605469 7856.0703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677379 PEPMASS=233.093658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677379 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677379 SCANS=564 55.72685241699219 6267.3798828125 55.7299919128418 6449.0068359375 55.738407135009766 9666.5751953125 55.743228912353516 7629.04150390625 55.748836517333984 6319.41796875 55.753082275390625 5353.65966796875 55.756370544433594 9900.1396484375 55.76015090942383 21999.564453125 55.76326370239258 10384.3310546875 55.76598358154297 16847.705078125 55.76905059814453 20202.4921875 55.77162170410156 37022.0390625 55.77379608154297 19751.091796875 55.778282165527344 15358.552734375 55.781524658203125 26960.330078125 55.783935546875 25944.333984375 55.78801345825195 10632.5947265625 55.791160583496094 28271.96484375 55.794822692871094 10903.556640625 55.798004150390625 18824.177734375 55.800392150878906 10555.578125 55.80217361450195 8181.18115234375 55.80466842651367 6630.35009765625 55.806575775146484 5411.64404296875 55.809818267822266 15277.4208984375 55.8161735534668 20563.578125 55.820343017578125 6805.978515625 55.82273864746094 4822.74853515625 55.8282356262207 24103.025390625 55.84029769897461 20494.18359375 55.84323501586914 4284.3828125 55.852352142333984 14577.8125 55.864437103271484 9919.5302734375 55.87661361694336 7000.38720703125 67.46282196044922 5320.27587890625 71.61457061767578 6848.916015625 71.62810516357422 14657.208984375 71.63267517089844 14718.572265625 71.6352767944336 11122.85546875 71.64105987548828 9242.5693359375 71.64530181884766 22377.908203125 71.65271759033203 10459.4970703125 71.65625 6663.8134765625 71.65994262695312 14890.9736328125 71.66995239257812 14285.2548828125 71.67937469482422 7791.1005859375 71.68704223632812 8485.3408203125 71.69671630859375 19014.10546875 71.70516204833984 5057.20556640625 71.71380615234375 14962.6748046875 71.73130798339844 14436.5029296875 71.7489013671875 8025.39501953125 71.80722045898438 4915.05712890625 72.0096435546875 25040.783203125 73.87837219238281 5099.00439453125 74.02518463134766 62683.52734375 78.20690155029297 5285.58740234375 81.004150390625 5181.73291015625 82.35069274902344 6052.5263671875 85.17780303955078 6811.18408203125 85.18080139160156 8379.8310546875 85.1856689453125 6387.9345703125 85.1893539428711 11694.4912109375 94.63728332519531 5165.97412109375 95.33499908447266 5607.74560546875 95.35526275634766 10966.236328125 95.36466979980469 10116.990234375 95.3752212524414 7064.00732421875 95.38140869140625 21069.6875 95.39293670654297 9625.80859375 95.40003204345703 7339.32666015625 95.4034194946289 8097.92138671875 95.41913604736328 8270.3115234375 95.43424987792969 7515.18701171875 95.4600830078125 13325.017578125 95.47174072265625 5644.89453125 95.4869155883789 12272.744140625 95.49832916259766 5373.076171875 95.51437377929688 8604.0810546875 102.72280883789062 6037.64697265625 114.26435852050781 4737.3876953125 118.72733306884766 5407.02978515625 131.03810119628906 371247.875 131.26722717285156 6521.2412109375 131.5735626220703 4393.16552734375 132.04588317871094 6868.9169921875 132.0651092529297 4506.630859375 133.0550079345703 8233.8505859375 133.184814453125 7084.5966796875 133.21112060546875 15158.4599609375 133.2287139892578 11620.0009765625 133.2420654296875 6065.2431640625 133.27578735351562 6550.6787109375 133.29617309570312 9928.9501953125 133.30697631835938 5697.455078125 133.31951904296875 4525.29638671875 133.33961486816406 9707.1552734375 144.04624938964844 20186.353515625 145.9803466796875 7694.55859375 145.98489379882812 10851.701171875 145.99038696289062 8987.0009765625 145.9962158203125 7326.18994140625 146.00143432617188 8684.080078125 146.00657653808594 10205.412109375 146.01309204101562 11035.3759765625 146.01678466796875 17675.25 146.02345275878906 12591.96484375 146.02760314941406 20209.873046875 146.0379638671875 26249.201171875 146.0475311279297 11107.708984375 146.06163024902344 3446515.5 146.08071899414062 27285.912109375 146.09130859375 23772.376953125 146.09857177734375 12197.30078125 146.1020965576172 16947.15625 146.1127471923828 14447.0517578125 146.1191864013672 8699.7763671875 146.1234893798828 12202.369140625 146.13377380371094 12186.1689453125 146.1448211669922 8018.8759765625 147.0333709716797 5810.74267578125 157.0538330078125 509481.5625 158.06179809570312 10904.2822265625 160.07733154296875 60181.8984375 162.09246826171875 8856.8583984375 166.43502807617188 6994.94140625 172.07730102539062 630650.4375 173.07257080078125 200979.03125 173.93763732910156 4429.75537109375 173.94622802734375 7567.630859375 173.9577178955078 7667.14697265625 173.97210693359375 11350.6015625 173.98028564453125 10106.9775390625 173.99342346191406 9770.154296875 174.00672912597656 11740.4765625 174.02073669433594 14430.6103515625 174.0352783203125 21602.7421875 174.0488739013672 25655.587890625 174.062744140625 12016.451171875 174.0802459716797 3620703.0 174.1044464111328 25947.447265625 174.11752319335938 18918.587890625 174.13011169433594 12850.5732421875 174.13800048828125 12808.6552734375 174.15164184570312 10112.70703125 174.15927124023438 11212.9912109375 174.17359924316406 9729.580078125 187.0877685546875 20691.099609375 188.03616333007812 20644.044921875 188.07017517089844 7812.7900390625 189.05532836914062 4900.26318359375 189.06777954101562 20496.884765625 189.103759765625 1351606.25 192.35385131835938 9769.8037109375 198.5685272216797 7934.677734375 198.8346405029297 5529.81201171875 198.92308044433594 5799.2646484375 198.9755859375 15919.5537109375 199.009033203125 10718.2060546875 199.0335235595703 6522.41064453125 199.0579833984375 8448.0927734375 199.0845489501953 7791.60009765625 199.13504028320312 8412.4892578125 199.1504364013672 7215.0966796875 199.1658477783203 7244.63818359375 199.2129669189453 6922.04150390625 199.23341369628906 7392.36376953125 199.2972412109375 7040.7626953125 199.34567260742188 10290.337890625 202.05157470703125 17813.103515625 203.0576171875 6169.01416015625 205.475830078125 7590.7529296875 215.0830535888672 29526.984375 216.06704711914062 445638.0625 218.07015991210938 77883.859375 230.3517303466797 4793.75439453125 235.04940795898438 9252.3623046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677380 PEPMASS=467.194641 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3_methoxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=151018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677380 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677380 SCANS=565 131.03746032714844 7689.4267578125 133.16510009765625 10624.8779296875 133.17921447753906 7726.86865234375 133.2092742919922 6045.34521484375 133.2266082763672 7538.083984375 133.2459716796875 6071.5107421875 133.2598114013672 5798.80224609375 133.27793884277344 10240.8896484375 133.3787841796875 5469.32568359375 144.0454864501953 9414.9423828125 146.06143188476562 66058.9375 157.05355834960938 41316.30859375 172.0769500732422 17239.767578125 173.07315063476562 17322.30078125 173.60821533203125 4921.94921875 174.08021545410156 165662.34375 183.24880981445312 5379.52734375 189.1037139892578 39284.03515625 191.07369995117188 11390.8505859375 191.0923309326172 20025.794921875 191.10580444335938 23313.0859375 191.1190948486328 22083.158203125 192.36077880859375 4884.9638671875 198.56663513183594 8225.11328125 198.89605712890625 7156.39013671875 198.91055297851562 13683.41015625 198.9383087158203 9948.6708984375 198.97396850585938 6446.37890625 198.9930419921875 13225.1552734375 199.0144500732422 7781.53076171875 199.0464324951172 7331.009765625 199.0868377685547 12086.759765625 199.10008239746094 12048.2890625 199.21109008789062 8920.6767578125 199.23583984375 4969.603515625 199.2861328125 6378.83935546875 199.35174560546875 10814.609375 205.46910095214844 8370.658203125 216.06668090820312 14374.603515625 232.81895446777344 8680.8388671875 232.82763671875 6534.9423828125 232.9048614501953 16370.7890625 232.9131317138672 9621.05078125 232.93692016601562 16466.23828125 232.9467315673828 13816.9736328125 232.96908569335938 21043.150390625 232.9793243408203 19339.046875 232.99041748046875 23044.177734375 233.00067138671875 22593.072265625 233.01234436035156 32796.62109375 233.02163696289062 25253.916015625 233.0335235595703 36302.390625 233.044189453125 39190.3046875 233.0546112060547 34072.015625 233.0934600830078 5871398.0 233.1304473876953 30014.009765625 233.1403045654297 31498.033203125 233.15174865722656 36750.0078125 233.1623077392578 32358.458984375 233.17263793945312 25674.9609375 233.1842041015625 28596.96875 233.19381713867188 19844.9140625 233.20574951171875 23448.9453125 233.21548461914062 16530.259765625 233.2271270751953 19355.150390625 233.23768615722656 16326.787109375 233.24789428710938 12717.1630859375 233.259521484375 16281.1845703125 233.2696533203125 12498.90234375 233.28106689453125 12877.5517578125 233.2905731201172 8991.486328125 233.3134307861328 11256.669921875 233.32235717773438 6639.9501953125 235.45028686523438 6090.123046875 246.9530792236328 5050.13720703125 260.0475769042969 9314.7607421875 271.2667236328125 13085.3349609375 278.6139831542969 6042.24462890625 280.8195495605469 4934.96337890625 280.9911804199219 7293.00537109375 283.8638610839844 17486.37890625 289.946044921875 4704.11279296875 306.71710205078125 4878.77587890625 328.7796936035156 6541.95703125 329.1191101074219 8079.97509765625 329.1811828613281 5450.294921875 339.6520690917969 12386.388671875 340.7445068359375 35307.3203125 354.3002624511719 10169.150390625 358.4002685546875 5480.27490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677381 PEPMASS=245.107605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677381 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677381 SCANS=1557 55.07777404785156 8004.1533203125 55.08070373535156 11459.427734375 55.083255767822266 6915.75390625 55.089698791503906 17330.408203125 55.0926513671875 29998.673828125 55.0947380065918 18302.369140625 55.102210998535156 19673.267578125 55.10451126098633 30736.443359375 55.10816192626953 10463.41015625 55.11233139038086 18120.095703125 55.11564636230469 27405.94921875 55.11942672729492 36141.49609375 55.12213134765625 27815.259765625 55.12466812133789 10189.4384765625 55.128047943115234 7831.755859375 55.12992477416992 9222.3408203125 55.13772964477539 12484.482421875 55.14279556274414 16044.1357421875 55.14581298828125 18373.662109375 55.14875411987305 13630.853515625 55.15119934082031 17408.75 55.15485763549805 13076.6220703125 55.1578254699707 11016.5517578125 55.16315460205078 18206.990234375 55.165855407714844 8686.212890625 55.170494079589844 9156.6728515625 55.175167083740234 14846.8896484375 55.18258285522461 7220.28857421875 55.18688201904297 15266.986328125 55.18923568725586 7025.99267578125 55.19891357421875 9441.140625 55.210636138916016 5628.41796875 70.74104309082031 4402.2978515625 70.74395751953125 7588.52099609375 70.757568359375 15910.6689453125 70.76074981689453 12920.8779296875 70.76972961425781 8594.109375 70.77558898925781 22311.716796875 70.78657531738281 12118.01171875 70.79328918457031 16556.154296875 70.79682159423828 22997.64453125 70.80059814453125 6636.2255859375 70.80831909179688 5934.650390625 70.81272888183594 12103.060546875 70.82231903076172 5497.62890625 70.82516479492188 8477.6806640625 70.83097839355469 18901.419921875 70.8359603881836 6418.91357421875 70.8431625366211 10900.3505859375 70.84872436523438 11408.74609375 70.85490417480469 6763.85791015625 70.8602523803711 11749.8623046875 70.87208557128906 5195.2451171875 70.87739562988281 7250.142578125 70.89537048339844 6207.61962890625 70.92947387695312 6492.4130859375 85.26765441894531 4997.94189453125 85.2882308959961 5385.86279296875 85.32875061035156 13141.26171875 85.34181213378906 6154.7978515625 90.37268829345703 5077.17919921875 92.4297866821289 5010.0615234375 93.0704574584961 4771.4560546875 94.1989517211914 8253.900390625 94.2207260131836 10172.7119140625 94.2259292602539 13343.810546875 94.23096466064453 10935.19921875 94.24915313720703 14174.7841796875 94.2542953491211 8283.0087890625 94.27848815917969 12784.615234375 94.29777526855469 5313.88427734375 94.30603790283203 9225.3740234375 94.31888580322266 6914.50146484375 94.32574462890625 6958.39306640625 94.33790588378906 4791.17578125 94.35228729248047 5234.64599609375 94.365966796875 4749.43994140625 94.37053680419922 5364.76123046875 103.06433868408203 6077.10693359375 109.30328369140625 4798.99462890625 111.48624420166016 4885.0205078125 116.050537109375 52406.01953125 119.64413452148438 5084.91650390625 131.36373901367188 5100.53759765625 131.56256103515625 6205.63037109375 131.59251403808594 9110.033203125 131.60325622558594 11353.3212890625 131.6221466064453 8423.1103515625 131.63201904296875 9281.609375 131.65542602539062 6792.95849609375 131.67799377441406 10877.4150390625 131.6906280517578 7299.0712890625 131.73573303222656 6575.72900390625 131.82174682617188 5159.2900390625 157.37132263183594 7451.9794921875 159.21249389648438 5809.35986328125 166.63589477539062 6636.82568359375 179.8086700439453 4886.17236328125 183.11302185058594 5239.46630859375 190.411865234375 4974.2490234375 192.24591064453125 9820.767578125 196.55458068847656 6152.3759765625 196.57269287109375 10252.1044921875 196.5864715576172 8507.994140625 196.60813903808594 12327.779296875 196.63475036621094 9372.669921875 196.66964721679688 9788.7119140625 196.68804931640625 11337.119140625 196.7326202392578 14933.4599609375 196.81265258789062 13248.4990234375 196.89492797851562 7615.24365234375 199.02117919921875 10481.6259765625 199.83102416992188 12679.193359375 236.81039428710938 5820.947265625 236.8536834716797 5417.94970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677382 PEPMASS=245.10788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677382 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677382 SCANS=1452 55.14387130737305 7689.2041015625 55.14724349975586 6163.55322265625 55.152774810791016 10030.3701171875 55.15565872192383 17931.08203125 55.15916061401367 19592.4921875 55.16218948364258 12841.9921875 55.165035247802734 19756.755859375 55.168636322021484 28938.51953125 55.17368698120117 30913.68359375 55.177059173583984 21862.8671875 55.182945251464844 29847.619140625 55.186073303222656 26484.537109375 55.188350677490234 17592.92578125 55.19231414794922 24549.509765625 55.196067810058594 18636.17578125 55.19940948486328 7679.0263671875 55.20227813720703 9800.818359375 55.207035064697266 19531.068359375 55.21147918701172 7431.0126953125 55.21620559692383 11092.4482421875 55.21971893310547 16337.9453125 55.223392486572266 13807.0927734375 55.22836685180664 18128.517578125 55.232479095458984 16484.109375 55.23524856567383 10253.6376953125 55.240169525146484 13669.1962890625 55.24453353881836 12561.0517578125 55.247215270996094 8158.22509765625 55.251976013183594 12576.8916015625 55.25607681274414 9568.044921875 55.25918197631836 8357.6279296875 55.26433181762695 11739.7880859375 55.268524169921875 5566.93896484375 55.27134323120117 7324.9580078125 55.83251190185547 5173.716796875 66.5699691772461 5342.501953125 66.57918548583984 6833.86181640625 70.83772277832031 7140.63427734375 70.84292602539062 6727.7890625 70.84711456298828 11673.4970703125 70.85562896728516 14349.1318359375 70.85798645019531 15103.40234375 70.86449432373047 19048.0078125 70.8736801147461 7949.52685546875 70.87789154052734 15361.6298828125 70.88184356689453 19866.705078125 70.8914566040039 16293.701171875 70.89393615722656 12964.197265625 70.90117645263672 8932.7705078125 70.90762329101562 5641.28759765625 70.9126205444336 12233.765625 70.91720581054688 8452.376953125 70.92233276367188 6493.34619140625 70.92611694335938 9189.1103515625 70.93299102783203 8361.0693359375 70.94340515136719 9700.921875 70.95069122314453 10552.921875 70.96039581298828 7055.54931640625 70.97842407226562 6568.6552734375 70.98553466796875 5064.8720703125 80.27071380615234 5043.59326171875 85.30925750732422 9311.193359375 85.31591796875 14181.4853515625 85.32152557373047 5328.119140625 91.62826538085938 5429.3916015625 94.31388092041016 7090.42578125 94.32579040527344 6123.25732421875 94.3321533203125 11334.4775390625 94.3363037109375 10034.1240234375 94.34258270263672 10962.283203125 94.36087799072266 11156.0771484375 94.36654663085938 12990.0908203125 94.38581085205078 12015.3798828125 94.39632415771484 7100.33935546875 94.41354370117188 7506.86865234375 94.41954803466797 6894.525390625 94.4293212890625 6598.728515625 94.43702697753906 6276.94189453125 94.44578552246094 9580.9248046875 94.45567321777344 7957.7490234375 94.46133422851562 5995.98193359375 116.05052947998047 1158459.5 120.4850845336914 5726.13427734375 121.51675415039062 4208.50390625 131.18984985351562 6499.56103515625 131.57330322265625 5584.90869140625 131.74603271484375 5239.9365234375 131.76028442382812 7816.24658203125 131.78817749023438 11075.220703125 131.802490234375 13000.640625 131.81976318359375 10509.970703125 131.85479736328125 6410.03271484375 131.88238525390625 7264.8056640625 131.89886474609375 8822.9267578125 131.91009521484375 5231.30224609375 139.64407348632812 5497.10986328125 166.62037658691406 8109.873046875 166.676513671875 4825.34619140625 173.49627685546875 7392.49267578125 183.04559326171875 5491.85986328125 192.23977661132812 6388.00634765625 196.78729248046875 4909.04052734375 196.80770874023438 14461.6806640625 196.8294677734375 8447.9267578125 196.8557891845703 8158.912109375 196.88340759277344 11946.673828125 196.91445922851562 7621.7841796875 196.97608947753906 11592.9873046875 197.06056213378906 9441.6669921875 197.1419677734375 8441.1611328125 199.01617431640625 7273.98095703125 199.82916259765625 13268.931640625 205.70155334472656 7340.11328125 207.16790771484375 4974.0224609375 230.60459899902344 5243.4560546875 238.64993286132812 6143.0859375 240.13870239257812 5280.634765625 240.59664916992188 5429.08349609375 257.8700866699219 4983.689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677383 PEPMASS=245.108002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677383 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677383 SCANS=1448 55.192466735839844 6888.41162109375 55.19488525390625 11081.1796875 55.19758605957031 9524.3798828125 55.201072692871094 6151.06689453125 55.204097747802734 22979.265625 55.20670700073242 26255.693359375 55.209556579589844 19867.12109375 55.2119140625 12006.7734375 55.21908187866211 28816.548828125 55.22145462036133 9711.2734375 55.22412872314453 26818.443359375 55.22716522216797 6754.58740234375 55.228858947753906 19029.416015625 55.23161315917969 25076.982421875 55.23685836791992 12152.416015625 55.24482727050781 18266.986328125 55.24763488769531 26785.693359375 55.25380325317383 15182.2021484375 55.260353088378906 20707.693359375 55.2647590637207 9907.5859375 55.266273498535156 14886.00390625 55.269840240478516 12013.6845703125 55.27458572387695 11736.5966796875 55.27613830566406 12711.5546875 55.27833557128906 11748.6015625 55.28163146972656 10550.0009765625 55.28622055053711 16874.703125 55.28781509399414 11637.7822265625 55.29343795776367 9210.916015625 55.29798889160156 10693.822265625 55.29996871948242 9010.0068359375 55.30945587158203 10445.28125 55.311500549316406 7979.11767578125 55.32162857055664 6994.5859375 55.323822021484375 4740.568359375 68.83968353271484 5046.08056640625 70.884765625 4807.43994140625 70.88628387451172 4949.822265625 70.9010238647461 6779.61865234375 70.90365600585938 9806.435546875 70.9084701538086 13864.5517578125 70.9203872680664 19318.8359375 70.92548370361328 18030.359375 70.92959594726562 13041.828125 70.93305206298828 12631.9248046875 70.93656921386719 12668.89453125 70.94049072265625 9795.8662109375 70.95191192626953 5573.47216796875 70.95979309082031 16045.2490234375 70.96436309814453 17146.083984375 70.96953582763672 5275.62841796875 70.97370147705078 10790.8818359375 70.98570251464844 8636.1884765625 70.99105072021484 15990.35546875 71.00264739990234 8083.31884765625 71.0140609741211 6027.83642578125 71.03023529052734 6016.63427734375 78.1704330444336 4599.53173828125 85.31571960449219 13993.53515625 85.3223876953125 5706.13525390625 94.30593872070312 5155.64306640625 94.39544677734375 9088.6435546875 94.41425323486328 10145.3662109375 94.42203521728516 18337.01171875 94.43375396728516 14230.197265625 94.45878601074219 5685.18505859375 94.46704864501953 4101.0927734375 94.47489929199219 15532.638671875 94.48733520507812 10321.9765625 94.4965591430664 8699.4873046875 94.50167083740234 5724.48095703125 94.52255249023438 11603.24609375 94.54267120361328 4548.83154296875 94.54926300048828 9278.845703125 94.557373046875 4828.6640625 94.57562255859375 5418.931640625 96.13677978515625 5832.80810546875 116.05062103271484 971844.125 116.07115173339844 4631.60009765625 116.07394409179688 4812.03857421875 131.8320770263672 6138.96728515625 131.86819458007812 12202.76953125 131.87486267089844 12134.1015625 131.88743591308594 7134.70703125 131.91824340820312 6633.91845703125 131.93084716796875 9330.09765625 131.95396423339844 10192.744140625 131.98162841796875 8501.2587890625 132.025634765625 6749.48388671875 137.6994171142578 5601.59814453125 140.74012756347656 4746.86181640625 153.99449157714844 5003.353515625 166.61656188964844 7477.7138671875 194.14370727539062 5331.98583984375 196.95713806152344 6496.0458984375 196.97865295410156 16016.0537109375 197.01425170898438 8289.07421875 197.0336456298828 7342.046875 197.05917358398438 15477.109375 197.08306884765625 6615.53662109375 197.12193298339844 13052.06640625 197.14137268066406 7139.533203125 197.1527862548828 7371.10205078125 197.1737060546875 12108.3916015625 197.23414611816406 5961.79248046875 197.2541961669922 9126.0185546875 199.00430297851562 5964.2001953125 199.82069396972656 11420.234375 207.47142028808594 5254.86083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677384 PEPMASS=245.108704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677384 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677384 SCANS=1403 56.40885925292969 6980.85205078125 56.41141128540039 6147.5908203125 56.42071533203125 26440.166015625 56.432884216308594 40593.22265625 56.440486907958984 14048.7822265625 56.44314956665039 14287.4609375 56.44550323486328 16199.568359375 56.44828796386719 26009.79296875 56.451866149902344 14258.486328125 56.4561767578125 23195.291015625 56.45970916748047 18139.576171875 56.46208572387695 14888.2578125 56.466041564941406 9657.14453125 56.46928024291992 16057.6845703125 56.47345733642578 8101.63916015625 56.477378845214844 19661.373046875 56.48138427734375 15218.26953125 56.48384094238281 15268.576171875 56.48650360107422 11678.4111328125 56.489009857177734 16148.5859375 56.49382400512695 9938.5615234375 56.496707916259766 15686.3115234375 56.50115966796875 12073.1015625 56.50927734375 10991.2744140625 56.5130500793457 10107.958984375 56.5166015625 7001.89501953125 56.51926803588867 6783.74267578125 56.52165222167969 11674.376953125 56.533939361572266 7567.4296875 56.543670654296875 5901.06787109375 68.46913146972656 5817.306640625 70.42752838134766 4857.2470703125 72.46402740478516 10525.42578125 72.46610260009766 10801.806640625 72.48312377929688 21241.673828125 72.49533081054688 14866.23828125 72.49933624267578 10854.408203125 72.5048599243164 12343.728515625 72.51399993896484 12209.099609375 72.51966857910156 13666.1865234375 72.52397918701172 5534.115234375 72.52816772460938 13284.2275390625 72.53348541259766 12907.083984375 72.54087829589844 12293.8818359375 72.54668426513672 9998.51953125 72.55226135253906 10115.044921875 72.55845642089844 9758.48046875 72.56614685058594 8557.9501953125 72.57064056396484 6175.591796875 72.57622528076172 7900.896484375 72.58899688720703 5448.43310546875 72.59380340576172 6398.38720703125 77.02700805664062 4744.42333984375 83.46195983886719 4725.13330078125 84.05664825439453 4956.712890625 85.19820404052734 18954.5703125 85.21309661865234 5326.05908203125 91.24369049072266 4318.5771484375 96.46687316894531 5792.81201171875 96.4741439819336 5875.19287109375 96.49442291259766 13760.904296875 96.50105285644531 12773.4423828125 96.51282501220703 11456.896484375 96.52205657958984 9898.6689453125 96.53204345703125 10070.630859375 96.55677032470703 14591.9697265625 96.57179260253906 9405.98046875 96.58353424072266 11609.1005859375 96.60871887207031 6264.02783203125 96.63546752929688 7833.73046875 103.49666595458984 4252.94921875 116.05107879638672 1007881.8125 122.37581634521484 4667.6376953125 127.04146575927734 5118.06005859375 128.4154510498047 4972.029296875 131.27053833007812 8553.28515625 134.76023864746094 4539.50146484375 134.7686309814453 8307.029296875 134.77774047851562 7389.38916015625 134.79600524902344 7527.6806640625 134.80833435058594 6575.4873046875 134.81382751464844 7675.33349609375 134.8456268310547 8957.9091796875 134.86415100097656 13789.359375 134.91148376464844 9009.6865234375 134.9282684326172 5187.38232421875 134.96200561523438 6189.205078125 135.08387756347656 5915.34033203125 157.4646453857422 6789.0009765625 166.19332885742188 7344.720703125 175.8208770751953 5639.8037109375 175.83717346191406 6187.4404296875 189.10806274414062 5358.38720703125 191.1035614013672 18025.779296875 191.1225128173828 16093.2998046875 191.14749145507812 7130.45166015625 199.04400634765625 11855.9365234375 201.2965545654297 7438.37158203125 201.3155059814453 7586.509765625 201.34765625 6963.8251953125 201.37367248535156 10598.5439453125 201.39283752441406 7177.43798828125 201.43492126464844 11338.244140625 201.45382690429688 5768.30322265625 201.46864318847656 9279.5185546875 201.48577880859375 8804.9228515625 201.56715393066406 11797.158203125 201.592529296875 9263.17578125 205.17234802246094 5982.552734375 212.647216796875 5229.51025390625 259.6740417480469 8555.6953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677385 PEPMASS=245.108871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677385 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677385 SCANS=1395 56.426727294921875 5835.47509765625 56.43546676635742 10448.6474609375 56.43939208984375 13973.8603515625 56.44253158569336 20813.748046875 56.44855499267578 23880.302734375 56.45478439331055 26117.771484375 56.46110534667969 18683.599609375 56.46350860595703 16062.6318359375 56.46610641479492 24309.5 56.46849822998047 12766.525390625 56.470977783203125 21948.443359375 56.474300384521484 13210.2578125 56.47926712036133 22716.955078125 56.48237991333008 10441.42578125 56.487998962402344 16823.08984375 56.491722106933594 15578.7333984375 56.50029373168945 18411.830078125 56.503787994384766 7985.0068359375 56.50715637207031 14946.51171875 56.510337829589844 14271.421875 56.51289749145508 11848.140625 56.5168342590332 6989.75439453125 56.51932144165039 14996.1005859375 56.52261734008789 15650.4169921875 56.525123596191406 5959.74951171875 56.53200912475586 11955.36328125 56.53501892089844 12210.8466796875 56.54424285888672 9997.916015625 56.54729080200195 7991.7763671875 56.5570068359375 7896.29931640625 59.6059684753418 5055.93017578125 68.00546264648438 4485.64453125 72.48535919189453 6016.0859375 72.49113464355469 11263.302734375 72.49942779541016 8199.08203125 72.50325775146484 12134.744140625 72.51172637939453 19017.2890625 72.52054595947266 15440.9697265625 72.5256118774414 11499.5556640625 72.52911376953125 12303.0244140625 72.53277587890625 13902.7255859375 72.54459381103516 18623.916015625 72.55671691894531 9123.8623046875 72.56173706054688 11390.541015625 72.56771087646484 6932.771484375 72.57569885253906 12704.3740234375 72.58562469482422 9094.70703125 72.59447479248047 8147.26806640625 72.60359954833984 7685.06396484375 72.62165832519531 10707.8857421875 80.8922119140625 4926.71875 85.19305419921875 10649.3564453125 85.20077514648438 6995.83837890625 96.4988021850586 5118.234375 96.51998138427734 11172.76953125 96.53326416015625 15446.2724609375 96.54692840576172 10322.875 96.55443572998047 10430.4169921875 96.55994415283203 10685.5009765625 96.56854248046875 7234.640625 96.5742416381836 8869.4453125 96.5825424194336 12299.87890625 96.59609985351562 7680.7783203125 96.60359191894531 5701.7822265625 96.60968017578125 5081.365234375 96.61821746826172 6699.42724609375 96.63256072998047 8607.822265625 96.64644622802734 6264.2041015625 96.6617660522461 5232.41064453125 96.6871109008789 5296.8017578125 101.8243179321289 5249.52490234375 107.28546905517578 5409.32958984375 108.5715560913086 4171.23828125 108.57573699951172 3891.38330078125 110.385498046875 5247.05419921875 116.05107116699219 755018.5625 116.30924987792969 4705.02587890625 117.0543441772461 6415.005859375 121.90628051757812 4957.8642578125 129.5000457763672 5119.626953125 131.27076721191406 10824.8515625 134.81680297851562 7485.05078125 134.82737731933594 6750.43896484375 134.86097717285156 7728.4208984375 134.87339782714844 9374.94921875 134.88385009765625 7224.7666015625 134.8978271484375 9758.890625 134.91990661621094 10108.677734375 134.93881225585938 4769.19287109375 134.98439025878906 6491.83740234375 142.1205596923828 4402.9130859375 152.14035034179688 5101.72705078125 157.46475219726562 10932.5087890625 166.20083618164062 6677.03369140625 170.38314819335938 5479.44287109375 192.36297607421875 9113.1416015625 195.72506713867188 5015.55322265625 198.28623962402344 9686.205078125 199.04331970214844 13950.7353515625 201.3654022216797 5351.88720703125 201.388427734375 11873.0693359375 201.4070281982422 8810.6376953125 201.4307403564453 8110.34912109375 201.47027587890625 9272.65625 201.49176025390625 6916.52978515625 201.51365661621094 8119.59619140625 201.56004333496094 9212.396484375 201.5932159423828 6491.54443359375 201.64376831054688 8703.47265625 201.6736602783203 6436.15283203125 201.73719787597656 5494.03173828125 205.1856231689453 8599.9453125 213.42762756347656 4819.23388671875 214.3277587890625 7133.34912109375 259.68817138671875 10083.2734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677386 PEPMASS=245.108643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_33diindolylmethyle_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=33diindolylmethyle [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C12=CC=CC=C1C(CC3=CNC4=C3C=CC=C4)=CN2 INCHI=InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 INCHIAUX=VFTRKSBEFQDZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677386 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677386 SCANS=1380 56.39421844482422 5585.673828125 56.39722442626953 8118.53125 56.4001579284668 7494.01953125 56.40315246582031 15651.400390625 56.40668487548828 24467.154296875 56.40929412841797 21934.791015625 56.41244125366211 8401.37109375 56.415367126464844 27362.607421875 56.41908264160156 21641.521484375 56.42183303833008 23491.322265625 56.4251823425293 18806.693359375 56.43095397949219 27326.7109375 56.4346809387207 21886.541015625 56.437042236328125 18561.900390625 56.440189361572266 10300.345703125 56.445499420166016 12958.94921875 56.44807815551758 11578.8447265625 56.45132064819336 9266.7333984375 56.45582962036133 19294.103515625 56.46074295043945 10179.0048828125 56.46364212036133 5951.07177734375 56.464805603027344 7675.47509765625 56.46755599975586 20973.88671875 56.47148513793945 10968.4638671875 56.479549407958984 19923.80859375 56.48402786254883 7983.70947265625 56.48771286010742 6065.1728515625 56.49174880981445 16535.7890625 56.496822357177734 6859.20654296875 56.503875732421875 12430.2783203125 56.516510009765625 8891.8955078125 57.69147491455078 6913.98828125 66.07256317138672 6527.2666015625 68.02884674072266 5510.82763671875 68.06437683105469 5861.05517578125 69.70162200927734 4793.390625 70.48485565185547 4388.68408203125 70.657958984375 6246.38134765625 72.44490051269531 8436.8251953125 72.4493637084961 14253.6083984375 72.4580307006836 13952.8779296875 72.46295928955078 15804.83984375 72.46729278564453 20344.951171875 72.47308349609375 5493.2021484375 72.47562408447266 6580.701171875 72.4815444946289 16892.138671875 72.48619842529297 11110.94140625 72.50169372558594 16649.677734375 72.5167007446289 12609.216796875 72.52056121826172 13595.896484375 72.53348541259766 10571.3837890625 72.53953552246094 6486.89453125 72.5511245727539 10180.7216796875 72.56908416748047 10306.9609375 72.58686065673828 7780.08447265625 74.4754409790039 4890.1435546875 80.76887512207031 4176.07373046875 81.651611328125 4608.7109375 85.17008972167969 6754.564453125 85.17758178710938 15777.9599609375 96.44739532470703 4927.1494140625 96.46688842773438 7525.14208984375 96.47415161132812 15928.33984375 96.48950958251953 9468.3076171875 96.49707794189453 12582.8623046875 96.50411987304688 7761.2578125 96.51471710205078 5530.06982421875 96.52731323242188 15184.5419921875 96.55516815185547 8400.9423828125 96.56160736083984 5754.02392578125 96.57627868652344 7014.95361328125 96.58779907226562 6945.75732421875 96.60333251953125 6781.80712890625 102.7257308959961 10875.2900390625 115.79119110107422 5237.49609375 116.05101776123047 912368.0 116.15180969238281 5720.0966796875 116.40548706054688 5626.73486328125 131.270263671875 8489.6923828125 134.73326110839844 7970.13134765625 134.7417449951172 13307.34375 134.76211547851562 13567.453125 134.78245544433594 5084.1064453125 134.79747009277344 7978.77685546875 134.8074951171875 8860.4453125 134.82078552246094 9413.2451171875 134.8324432373047 6699.330078125 134.86602783203125 7650.7470703125 137.3516082763672 6573.3408203125 157.4664306640625 7281.029296875 166.1955108642578 7980.24072265625 192.36363220214844 8176.681640625 195.2862091064453 4813.2392578125 199.040771484375 13341.66796875 201.1744842529297 6353.0205078125 201.25933837890625 12984.7109375 201.27928161621094 9150.42578125 201.29917907714844 8179.6171875 201.3282470703125 6715.20654296875 201.35731506347656 11492.4638671875 201.38015747070312 7813.53271484375 201.42372131347656 11056.6982421875 201.50726318359375 9136.1162109375 201.5484619140625 5682.603515625 201.59304809570312 6055.57958984375 229.51052856445312 5013.236328125 242.27163696289062 5451.43310546875 259.6805725097656 8493.123046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677387 PEPMASS=215.082047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677387 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677387 SCANS=583 52.72516632080078 4858.33935546875 55.48810577392578 8772.2099609375 55.49127960205078 10992.8115234375 55.494571685791016 8746.552734375 55.50199508666992 27702.13671875 55.50722885131836 14813.751953125 55.508544921875 12888.794921875 55.51124954223633 21540.04296875 55.51369094848633 42851.0546875 55.52054977416992 14000.8447265625 55.52309036254883 23724.626953125 55.52566909790039 9170.7763671875 55.52851104736328 21957.7578125 55.53303909301758 20560.681640625 55.53719711303711 18604.083984375 55.5397834777832 5550.005859375 55.543975830078125 12145.904296875 55.549278259277344 13637.3798828125 55.55304718017578 14123.2705078125 55.5582160949707 18768.78515625 55.564083099365234 15064.81640625 55.57014846801758 17965.380859375 55.572635650634766 6756.33154296875 55.57583999633789 13661.9111328125 55.58233642578125 17637.259765625 55.587677001953125 10725.1357421875 55.59418487548828 13247.7275390625 55.59981155395508 9027.9853515625 55.60605239868164 6704.5380859375 55.61180114746094 6724.29150390625 60.036338806152344 4203.81787109375 66.07315063476562 4755.61865234375 71.26834869384766 6149.244140625 71.28565216064453 11537.1015625 71.29081726074219 8642.90234375 71.29688262939453 10362.7861328125 71.30115509033203 25622.923828125 71.3046646118164 13536.7431640625 71.31029510498047 4628.0732421875 71.31433868408203 18702.791015625 71.31836700439453 11238.015625 71.32624053955078 12354.802734375 71.33458709716797 12370.7119140625 71.34024047851562 7364.8857421875 71.34552001953125 4857.9716796875 71.35379791259766 6363.52490234375 71.35795593261719 10116.4990234375 71.36597442626953 12764.5810546875 71.37512969970703 8764.79296875 71.37995910644531 6126.5986328125 71.38311004638672 10262.791015625 71.40055084228516 7590.2783203125 72.00933837890625 7812.78857421875 85.25726318359375 8146.9169921875 85.26447296142578 15913.4091796875 85.27836608886719 4313.6015625 86.02488708496094 222686.140625 86.06449890136719 7012.07080078125 92.05072021484375 1522565.25 92.06015014648438 9633.560546875 94.89861297607422 8419.7353515625 94.90350341796875 5789.30615234375 94.92157745361328 13534.0087890625 94.92755126953125 11975.302734375 94.94172668457031 15588.5927734375 94.94835662841797 8910.041015625 94.96077728271484 9775.271484375 94.97344970703125 7041.40576171875 94.98150634765625 9832.6865234375 95.00924682617188 9848.7001953125 95.0205078125 10038.416015625 95.03717803955078 6575.08740234375 95.04759216308594 8893.580078125 95.06830596923828 4766.02197265625 95.0743637084961 6628.17138671875 95.20942687988281 5758.6640625 114.44395446777344 4268.546875 116.05064392089844 1152774.5 117.2705307006836 4841.01953125 127.9093246459961 4783.8759765625 128.38233947753906 4441.548828125 129.3287811279297 4957.34375 131.2053985595703 7264.1416015625 132.57659912109375 12243.96484375 132.58779907226562 6576.498046875 132.5982666015625 8886.0458984375 132.6200408935547 10135.5205078125 132.64678955078125 5379.54833984375 132.66644287109375 8859.1533203125 132.6728057861328 6933.66064453125 132.68727111816406 6188.52978515625 132.7154998779297 8018.6484375 137.66290283203125 4763.525390625 142.06619262695312 619621.25 143.06130981445312 40920.01953125 144.0820770263672 14552.8564453125 154.0660858154297 25388.923828125 166.52374267578125 8210.5537109375 169.07696533203125 900726.5625 169.11325073242188 5587.318359375 169.11822509765625 5391.28466796875 171.00900268554688 8127.810546875 171.01617431640625 7407.82666015625 171.03627014160156 11163.462890625 171.043212890625 12096.09375 171.06288146972656 18642.494140625 171.07347106933594 8220.296875 171.0925750732422 3007619.75 171.11727905273438 16758.306640625 171.1270751953125 12966.5732421875 171.136474609375 14891.982421875 171.14422607421875 13307.912109375 171.15528869628906 7901.72900390625 171.16358947753906 9938.212890625 171.1713104248047 9540.044921875 171.18289184570312 5120.16015625 171.19131469726562 7983.83349609375 171.2032928466797 4849.54248046875 171.21176147460938 5792.134765625 173.51876831054688 5948.5380859375 176.58250427246094 5718.47314453125 177.15756225585938 6060.5615234375 188.05458068847656 4642.8974609375 190.1999053955078 5058.9404296875 192.2648468017578 9422.5 198.04502868652344 15888.0009765625 198.06781005859375 7910.94384765625 198.09963989257812 12626.74609375 198.12852478027344 9534.5615234375 198.15267944335938 11911.5205078125 198.20571899414062 9579.578125 198.23593139648438 6872.76708984375 198.2836151123047 9604.6044921875 198.86386108398438 9140.28125 199.66009521484375 11972.5966796875 205.58407592773438 10334.2470703125 216.33958435058594 5638.3525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677388 PEPMASS=431.171906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677388 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677388 SCANS=587 105.13191223144531 4733.79248046875 107.3453140258789 4766.9072265625 113.13744354248047 4779.423828125 116.05047607421875 16865.248046875 120.48470306396484 5749.3037109375 123.4593276977539 4915.29833984375 129.50650024414062 5255.69921875 132.57228088378906 7148.7431640625 132.57794189453125 8825.037109375 132.62216186523438 8277.79296875 132.6365509033203 7622.30419921875 132.65614318847656 8980.4853515625 132.68417358398438 6303.931640625 132.73118591308594 5471.2548828125 132.73951721191406 5214.5537109375 136.8191680908203 4484.833984375 138.257568359375 4992.31396484375 142.06614685058594 84012.4453125 144.08143615722656 8783.45703125 147.62217712402344 5188.82421875 153.93704223632812 5909.515625 165.9302978515625 5466.31298828125 167.06112670898438 18496.23828125 169.0767059326172 100333.53125 171.09251403808594 347129.9375 192.26971435546875 5611.15478515625 198.00686645507812 5620.4267578125 198.02780151367188 14093.845703125 198.06300354003906 8798.474609375 198.10830688476562 19284.44140625 198.1726837158203 8464.4892578125 198.22349548339844 10315.4443359375 198.25930786132812 5538.47119140625 198.28738403320312 6863.79150390625 198.30618286132812 7746.75244140625 198.86163330078125 7350.9814453125 199.66029357910156 11730.041015625 214.92483520507812 19149.87890625 214.93333435058594 12069.921875 214.94375610351562 25247.337890625 214.95298767089844 19752.318359375 214.962158203125 18237.14453125 214.9723358154297 28475.921875 214.98159790039062 26097.662109375 214.99099731445312 26497.296875 215.00079345703125 32978.28515625 215.01028442382812 35285.05859375 215.01988220214844 43028.0234375 215.0292510986328 41815.50390625 215.0387420654297 48910.1328125 215.0484161376953 42528.359375 215.0554962158203 12294.6044921875 215.08209228515625 7057295.0 215.1151885986328 38359.0390625 215.12452697753906 45553.26171875 215.13427734375 46259.9375 215.1433868408203 37173.36328125 215.15335083007812 37380.046875 215.16253662109375 30923.66796875 215.17259216308594 33080.55078125 215.18128967285156 21690.009765625 215.1915740966797 27514.57421875 215.2007293701172 21326.328125 215.2107696533203 23125.796875 215.2196044921875 18004.228515625 215.2775421142578 16156.5791015625 215.28604125976562 9202.65625 215.50721740722656 6592.6708984375 215.51612854003906 8863.0693359375 216.18763732910156 6030.4736328125 216.19619750976562 5454.07958984375 249.53541564941406 6035.03173828125 260.18084716796875 7729.78271484375 271.130615234375 9735.3212890625 278.8184814453125 4721.76953125 283.8639831542969 13832.1904296875 292.7264709472656 6576.2978515625 327.2984619140625 7701.46826171875 327.4732971191406 10926.43359375 339.8286437988281 13148.9111328125 341.03729248046875 34257.43359375 341.142578125 7206.04833984375 354.06597900390625 6240.6552734375 354.1347351074219 10636.7001953125 410.6856689453125 5359.04638671875 436.4058532714844 6423.22900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677389 PEPMASS=453.153503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677389 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677389 SCANS=713 116.3757095336914 4981.14208984375 132.57049560546875 5517.94140625 132.58621215820312 10208.984375 132.60452270507812 5859.51513671875 132.6299591064453 5494.70654296875 132.63775634765625 5268.91162109375 132.65428161621094 9993.107421875 132.66326904296875 8736.130859375 132.67446899414062 9304.9970703125 132.7012481689453 8144.58349609375 132.71034240722656 8285.2548828125 132.75527954101562 8001.98046875 136.8070831298828 5093.43212890625 137.62100219726562 4947.1572265625 159.2394256591797 4662.8369140625 162.16159057617188 5481.43359375 166.5196990966797 7069.0732421875 170.97804260253906 4894.7666015625 173.50332641601562 7194.33251953125 192.24600219726562 9650.6259765625 198.04998779296875 14138.263671875 198.08665466308594 9510.3076171875 198.13243103027344 10402.81640625 198.16160583496094 9509.302734375 198.19737243652344 10091.3837890625 198.249755859375 8430.462890625 198.27919006347656 6079.80078125 198.86639404296875 8068.80322265625 199.19781494140625 5077.546875 199.65818786621094 13048.0048828125 205.58465576171875 7856.66748046875 221.54591369628906 5200.18212890625 225.06338500976562 17035.08984375 226.0664825439453 16932.55859375 243.7322998046875 5360.708984375 260.18829345703125 10478.4072265625 271.09600830078125 16057.8828125 281.32647705078125 6281.8720703125 283.8630676269531 19259.44140625 296.4497375488281 4759.80078125 327.3396301269531 7627.00439453125 327.5148010253906 9813.681640625 339.84014892578125 13093.224609375 340.9825744628906 6624.17626953125 341.0838623046875 34363.2578125 354.0859680175781 14969.849609375 401.33587646484375 5210.36376953125 410.65447998046875 8686.091796875 462.5631103515625 10158.1455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677390 PEPMASS=215.082092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677390 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677390 SCANS=585 55.53038024902344 9352.9306640625 55.53315353393555 11218.1767578125 55.53550338745117 9945.55078125 55.5396842956543 15371.7119140625 55.542545318603516 17189.830078125 55.54566955566406 21591.927734375 55.54878234863281 24102.88671875 55.55160903930664 32656.51953125 55.557647705078125 16822.23828125 55.56082534790039 25262.9765625 55.56438064575195 27267.166015625 55.56736373901367 19094.400390625 55.57004165649414 12285.5205078125 55.574790954589844 14799.341796875 55.577816009521484 22417.146484375 55.581199645996094 18238.384765625 55.58356475830078 15751.4462890625 55.58950424194336 10463.37890625 55.591880798339844 11589.1259765625 55.59621810913086 9005.296875 55.599090576171875 8650.4228515625 55.599830627441406 8865.3076171875 55.60472869873047 21943.91015625 55.60879898071289 7142.78662109375 55.61094284057617 6971.84912109375 55.611812591552734 6736.83740234375 55.61686706542969 21645.474609375 55.621028900146484 8657.5791015625 55.62867736816406 17311.345703125 55.633148193359375 6813.62353515625 55.63613510131836 4790.36328125 55.638431549072266 4816.34619140625 55.640968322753906 11488.2470703125 55.653263092041016 11586.0634765625 61.44211959838867 4365.119140625 69.9775619506836 4850.03662109375 70.1168441772461 4588.06787109375 71.31828308105469 6327.26953125 71.3223876953125 8510.103515625 71.32656860351562 5405.35595703125 71.33125305175781 6430.91455078125 71.3348617553711 7290.61328125 71.33959197998047 11768.5029296875 71.34465026855469 16730.12890625 71.35179901123047 13811.36328125 71.35682678222656 12685.81640625 71.3620834350586 24879.2265625 71.36756896972656 17419.986328125 71.3721923828125 5158.56982421875 71.37560272216797 5322.34033203125 71.3786392211914 5095.7275390625 71.38691711425781 16469.421875 71.39559936523438 10734.521484375 71.40794372558594 10991.828125 71.41373443603516 6944.41796875 71.41751098632812 6223.013671875 71.42584228515625 16981.4140625 71.44013977050781 6706.97265625 71.44338989257812 9313.5595703125 71.46044158935547 10368.478515625 71.49485778808594 4866.3564453125 72.0091781616211 9843.2158203125 80.5840072631836 4903.81787109375 85.25753021240234 8656.9873046875 85.26062774658203 12710.34765625 85.2726821899414 5973.4521484375 86.0249252319336 246691.859375 86.08773803710938 5526.33837890625 90.69149017333984 4579.74365234375 90.94921875 4336.0859375 91.58436584472656 4823.56982421875 92.05073547363281 1393573.25 92.05804443359375 7483.49462890625 92.05999755859375 9569.9970703125 92.5845718383789 5786.5078125 94.97000885009766 6170.99658203125 94.9769058227539 10706.525390625 94.98797607421875 9603.607421875 95.00428009033203 19645.107421875 95.01434326171875 7881.55224609375 95.0260009765625 7316.61279296875 95.03704833984375 5000.67041015625 95.04092407226562 5466.54443359375 95.05982208251953 7979.9658203125 95.08220672607422 7943.83447265625 95.08877563476562 6152.65966796875 95.10133361816406 8164.4140625 95.1227035522461 6817.7880859375 95.12843322753906 4887.44091796875 95.15595245361328 5918.28955078125 95.20820617675781 4608.93408203125 111.51994323730469 4244.42431640625 112.7124252319336 4969.203125 116.0506591796875 1097780.5 119.97123718261719 4430.970703125 121.98107147216797 5664.01025390625 122.1255111694336 4602.896484375 131.20130920410156 7481.2744140625 132.6643829345703 4328.81884765625 132.68222045898438 10375.97265625 132.6887969970703 9290.1787109375 132.69993591308594 9470.736328125 132.73031616210938 8943.2158203125 132.76226806640625 6478.91259765625 132.78982543945312 6726.31591796875 132.80992126464844 4865.30029296875 132.82205200195312 6538.17578125 137.04531860351562 5411.337890625 142.06622314453125 590493.4375 143.0612030029297 38742.5390625 144.0813751220703 6738.900390625 146.0461883544922 6665.83837890625 148.54014587402344 4481.29052734375 154.06639099121094 18865.025390625 168.23272705078125 5680.00439453125 169.07701110839844 850213.5625 170.994384765625 5904.7275390625 171.002197265625 7104.43115234375 171.01564025878906 8432.29296875 171.0291748046875 10843.9111328125 171.04966735839844 14500.7275390625 171.0629425048828 15733.408203125 171.06988525390625 12427.74609375 171.09262084960938 2890797.0 171.12399291992188 14784.7109375 171.13101196289062 12835.5263671875 171.1436004638672 11708.8427734375 171.1510772705078 9789.22265625 171.1633758544922 8972.728515625 171.17245483398438 6206.88916015625 171.17788696289062 7178.359375 171.19027709960938 5907.44189453125 171.19839477539062 5400.1689453125 181.77154541015625 4944.177734375 198.1847381591797 11790.3056640625 198.19833374023438 13274.5244140625 198.23187255859375 5117.1162109375 198.26451110839844 10387.6728515625 198.33213806152344 7983.7568359375 198.3601531982422 14874.8154296875 198.4110107421875 7401.95361328125 198.44168090820312 11000.318359375 198.52101135253906 6619.3955078125 198.84796142578125 7812.37060546875 199.64035034179688 11529.3583984375 203.46908569335938 4840.89306640625 214.2117156982422 7698.7412109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677391 PEPMASS=431.172119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677391 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677391 SCANS=589 116.0503921508789 11220.8388671875 122.84904479980469 5075.80078125 132.6505126953125 9404.8154296875 132.66488647460938 12777.8330078125 132.6845703125 7621.66796875 132.71099853515625 7940.583984375 132.72885131835938 9351.9326171875 132.7511749267578 7981.708984375 132.77479553222656 10530.328125 132.7867431640625 7393.77685546875 132.81869506835938 7477.462890625 141.63052368164062 4851.12548828125 142.06607055664062 103197.515625 149.72386169433594 5153.3076171875 154.06582641601562 6694.47900390625 156.0680389404297 7652.701171875 167.06103515625 24482.517578125 167.24966430664062 5174.42431640625 169.0767822265625 91131.4375 171.09254455566406 310924.5625 192.2696533203125 7104.138671875 192.53147888183594 5536.0244140625 198.13192749023438 7327.57861328125 198.15737915039062 13801.7177734375 198.19580078125 8122.1083984375 198.2399444580078 16984.140625 198.2728271484375 5237.6005859375 198.3026580810547 7964.75830078125 198.31369018554688 7498.15673828125 198.33876037597656 7406.484375 198.35943603515625 7064.119140625 198.38265991210938 4289.88818359375 198.4170379638672 5936.4150390625 198.43988037109375 7419.60205078125 198.6222686767578 5217.57421875 199.63917541503906 13212.3271484375 205.56121826171875 6556.3095703125 214.85836791992188 14222.265625 214.86659240722656 11088.7724609375 214.8962860107422 15314.01953125 214.9047393798828 11730.1435546875 214.93438720703125 20896.447265625 214.94284057617188 13832.9677734375 214.99139404296875 30621.880859375 215.00042724609375 29488.146484375 215.0198516845703 40347.1796875 215.02931213378906 42140.96484375 215.03863525390625 42987.88671875 215.0484161376953 42115.265625 215.08209228515625 7009305.5 215.1037139892578 40950.96484375 215.11538696289062 42919.14453125 215.12440490722656 44989.98046875 215.13421630859375 45410.2734375 215.14361572265625 38257.49609375 215.15325927734375 37505.140625 215.16273498535156 31773.419921875 215.17210388183594 27246.19921875 215.3256072998047 14820.78125 215.36387634277344 12672.91015625 215.99838256835938 7240.72802734375 216.0127716064453 6452.28759765625 238.8130340576172 5535.28125 238.92129516601562 4326.0244140625 260.1642150878906 7945.88916015625 267.0880126953125 5720.41796875 271.1297912597656 13688.517578125 273.6104431152344 8871.4765625 280.6197814941406 9217.9208984375 281.131591796875 5604.45849609375 283.86407470703125 17266.283203125 305.69598388671875 4924.08837890625 327.5115966796875 5348.47705078125 327.6874084472656 11721.9580078125 333.0582580566406 5646.11865234375 339.80657958984375 12931.59375 341.08123779296875 30495.84765625 345.2996826171875 5569.75634765625 348.9349670410156 7179.86962890625 354.12957763671875 15298.02734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677392 PEPMASS=453.15332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677392 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677392 SCANS=719 131.2110137939453 6905.18017578125 132.64923095703125 12820.12890625 132.6602325439453 13719.068359375 132.6791229248047 7144.6484375 132.6988525390625 10439.6982421875 132.71214294433594 6315.31787109375 132.72836303710938 6546.17236328125 132.73529052734375 6888.42041015625 132.7492218017578 13068.7841796875 154.0812530517578 5841.212890625 166.50856018066406 6781.1142578125 173.52574157714844 6552.85546875 179.3769073486328 4671.23046875 181.72618103027344 5088.33984375 192.27491760253906 10125.6220703125 198.1348114013672 6878.54541015625 198.15513610839844 14786.416015625 198.17041015625 8039.75634765625 198.2056427001953 8695.21875 198.21685791015625 10650.9208984375 198.2328643798828 10009.6923828125 198.2657928466797 5833.9912109375 198.2752227783203 6099.767578125 198.28883361816406 6559.0107421875 198.31793212890625 12573.2666015625 198.34326171875 5718.45849609375 198.40072631835938 5827.08203125 198.43252563476562 4498.9853515625 198.4822235107422 6262.79736328125 198.84893798828125 7830.0166015625 199.6412811279297 13540.8701171875 205.5666046142578 8305.8984375 209.00369262695312 5106.1396484375 225.06520080566406 13336.85546875 226.0686492919922 8407.5419921875 260.1698303222656 10634.13671875 271.1364440917969 13557.4931640625 283.8616943359375 14447.9794921875 285.69482421875 6044.650390625 302.73480224609375 5879.23828125 320.4258117675781 4797.4345703125 327.5456237792969 6726.18115234375 327.6859436035156 5329.67431640625 327.7729797363281 6597.09912109375 339.8140869140625 14048.8056640625 341.0308532714844 5881.9462890625 341.0897216796875 34818.94140625 341.1510009765625 5060.57373046875 354.1372375488281 15104.2197265625 384.544189453125 7401.05322265625 448.0811767578125 5257.69921875 462.5247802734375 10675.8408203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677393 PEPMASS=215.082123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677393 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677393 SCANS=652 55.62010192871094 7737.26025390625 55.622886657714844 13201.2470703125 55.62896728515625 16059.3251953125 55.63201904296875 20572.326171875 55.634803771972656 31630.216796875 55.640220642089844 21876.15234375 55.64368438720703 16733.529296875 55.647125244140625 29676.6015625 55.6519660949707 11109.6162109375 55.656333923339844 36041.5703125 55.65888595581055 16336.1796875 55.66178512573242 10746.361328125 55.6640739440918 14051.7236328125 55.66960906982422 17222.513671875 55.67214584350586 19352.47265625 55.6758918762207 8841.8291015625 55.68119812011719 20895.693359375 55.69148254394531 16914.748046875 55.693687438964844 14634.1982421875 55.69576644897461 11012.5458984375 55.703399658203125 14778.8369140625 55.70616912841797 15684.0166015625 55.7077751159668 16090.81640625 55.71103286743164 5281.93310546875 55.71806716918945 12076.4912109375 55.71990966796875 11259.96875 55.722774505615234 6861.5068359375 55.73003387451172 9402.716796875 55.732208251953125 6003.65966796875 55.7421875 4837.1884765625 55.74362564086914 4798.87646484375 55.75644302368164 5432.265625 64.27216339111328 4717.19580078125 67.12134552001953 6397.89990234375 69.51087951660156 4678.443359375 71.4372787475586 6864.83447265625 71.44949340820312 5872.03857421875 71.45455169677734 16843.509765625 71.45885467529297 7486.73828125 71.46244049072266 5336.1884765625 71.46627044677734 11177.9287109375 71.47199249267578 22854.46484375 71.48028564453125 10440.603515625 71.48625183105469 21343.005859375 71.49038696289062 8310.87890625 71.4985580444336 9836.5048828125 71.50445556640625 15353.7509765625 71.50936126708984 10563.357421875 71.52253723144531 15328.57421875 71.52738189697266 8106.0419921875 71.53258514404297 7451.0390625 71.54061126708984 11817.177734375 71.55390167236328 8419.0009765625 71.55856323242188 11382.060546875 74.10143280029297 4852.69482421875 76.3726806640625 5272.98583984375 79.70024871826172 5386.84619140625 85.26405334472656 16717.9375 85.27857208251953 6155.0107421875 86.22994995117188 5992.01318359375 86.24531555175781 5023.9873046875 91.5914077758789 5061.55224609375 95.12242889404297 6627.1015625 95.1287612915039 7647.40771484375 95.1400375366211 10278.16796875 95.14933776855469 12655.974609375 95.15481567382812 11978.6796875 95.1617431640625 7816.24658203125 95.1656265258789 7652.4580078125 95.1718978881836 12431.6826171875 95.1827392578125 5273.68603515625 95.18875122070312 9165.9814453125 95.19733428955078 6023.921875 95.20822143554688 9611.6396484375 95.2278823852539 8719.4091796875 95.23475646972656 8236.892578125 95.25392150878906 10308.3193359375 95.26083374023438 6422.359375 95.28872680664062 7361.53271484375 100.06010437011719 5041.01904296875 108.11211395263672 4928.923828125 121.73845672607422 5570.30224609375 131.20736694335938 8127.1806640625 132.8826446533203 8369.705078125 132.89418029785156 12350.45703125 132.91061401367188 10588.8017578125 132.9264678955078 7352.68994140625 132.94297790527344 7154.76513671875 132.96641540527344 7643.8359375 132.98080444335938 10004.056640625 133.01239013671875 5366.03271484375 133.02488708496094 8656.310546875 137.58566284179688 4063.9033203125 137.59385681152344 5922.51611328125 144.9612274169922 4849.06982421875 166.48776245117188 7001.8310546875 171.09298706054688 7813.93505859375 188.06698608398438 5007.4580078125 192.2711639404297 7679.82958984375 198.49835205078125 12993.1572265625 198.51565551757812 9182.9375 198.53416442871094 6535.1259765625 198.5590362548828 7456.39697265625 198.58978271484375 9837.1298828125 198.65586853027344 13471.244140625 198.67860412597656 8610.9609375 198.7357635498047 13500.498046875 198.75875854492188 4928.6435546875 198.8272705078125 5964.18505859375 198.883056640625 5492.46533203125 199.62493896484375 10613.232421875 205.5424346923828 6246.07470703125 224.0795440673828 5144.55419921875 226.2444610595703 5982.5234375 227.67608642578125 5006.8876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677394 PEPMASS=431.171936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677394 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677394 SCANS=585 113.56568145751953 6477.3671875 116.05033111572266 16605.83203125 124.52789306640625 4570.83935546875 131.20526123046875 8331.224609375 132.89224243164062 5310.48779296875 132.90277099609375 7732.64306640625 132.9386444091797 6677.07177734375 132.94618225097656 8944.8017578125 133.00318908691406 5988.2275390625 133.01177978515625 9811.5263671875 133.03656005859375 6133.26318359375 133.05996704101562 8204.2802734375 136.32916259765625 4501.66748046875 138.04971313476562 5059.5771484375 142.0661163330078 87828.8046875 142.65805053710938 5364.35986328125 144.08204650878906 8889.439453125 148.4300079345703 5416.91552734375 149.2753448486328 4049.529541015625 154.3516845703125 6179.40576171875 161.0366668701172 5078.76171875 166.49435424804688 6725.744140625 167.06129455566406 16865.74609375 169.07691955566406 102997.8984375 171.09259033203125 331388.53125 173.52210998535156 7506.39599609375 192.265869140625 7476.2353515625 194.94281005859375 5397.115234375 198.51644897460938 8865.5390625 198.55259704589844 6007.95458984375 198.58934020996094 9882.0615234375 198.61865234375 9445.7119140625 198.65155029296875 9418.498046875 198.68350219726562 13653.1953125 198.72653198242188 5059.94287109375 198.74798583984375 6848.4921875 198.77957153320312 7381.8134765625 199.6210479736328 14499.89453125 205.548095703125 5427.3857421875 214.16688537597656 7263.41552734375 214.8297576904297 12985.685546875 214.83729553222656 6349.7294921875 214.89602661132812 15219.8251953125 214.90476989746094 10544.7333984375 214.92478942871094 20071.580078125 214.9335174560547 15196.90234375 214.9532012939453 21802.140625 214.96234130859375 20150.669921875 214.99130249023438 32093.15234375 215.00074768066406 33115.73828125 215.01011657714844 33399.4140625 215.019775390625 39852.4140625 215.02935791015625 45170.59375 215.0387420654297 46104.73828125 215.048583984375 45559.1328125 215.08212280273438 7082274.0 215.11460876464844 31857.005859375 215.12474060058594 47530.53125 215.1339569091797 41223.4140625 215.14382934570312 43287.40625 215.1533203125 37423.31640625 215.1624298095703 28615.943359375 215.18206787109375 29668.84375 215.1912841796875 23456.330078125 215.2201385498047 20492.041015625 215.2292938232422 16202.6123046875 239.15921020507812 5314.39501953125 239.263916015625 5150.0 259.24578857421875 5242.9453125 260.1472473144531 9907.6611328125 271.1238098144531 13432.1806640625 273.612060546875 10248.53515625 277.59832763671875 4868.2265625 280.3783874511719 4946.04833984375 280.96929931640625 4806.2099609375 281.3841552734375 6334.9931640625 283.8641357421875 17665.09765625 328.2608947753906 7896.35302734375 331.5872802734375 5073.0341796875 339.781005859375 14311.59375 341.0466003417969 33699.6953125 354.1237487792969 14463.4287109375 373.1003112792969 5679.9365234375 439.9136047363281 6355.56494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677395 PEPMASS=453.154816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677395 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677395 SCANS=669 117.32254791259766 5118.51416015625 118.33319854736328 5587.75927734375 119.87150573730469 4803.51708984375 131.2183837890625 7497.2568359375 132.8422088623047 6403.43701171875 132.86788940429688 4473.474609375 132.87533569335938 4588.85595703125 132.89016723632812 10115.2353515625 132.91151428222656 8252.0 132.9381866455078 8512.921875 132.9742889404297 12064.947265625 133.00450134277344 5459.65478515625 133.01963806152344 6785.431640625 133.0811767578125 5353.99755859375 141.29029846191406 5584.9912109375 166.4160919189453 4955.10986328125 166.4949188232422 9933.171875 190.35391235351562 4844.66162109375 192.28466796875 7536.01611328125 198.48873901367188 9473.4951171875 198.5077667236328 9250.7080078125 198.5423583984375 12190.298828125 198.58731079101562 11747.6513671875 198.62440490722656 13465.4453125 198.6410675048828 12839.380859375 198.65756225585938 6869.208984375 198.69825744628906 6578.333984375 198.73580932617188 11888.765625 198.81480407714844 8906.5390625 198.82972717285156 10940.509765625 199.6222686767578 12448.8271484375 205.54934692382812 8214.439453125 230.34707641601562 5593.93603515625 260.14794921875 9553.8212890625 271.14923095703125 15758.8642578125 278.3862609863281 5790.40087890625 283.86297607421875 16363.220703125 308.2071228027344 5228.89208984375 328.2810363769531 6515.7666015625 328.442138671875 5741.31689453125 339.7845764160156 12507.6005859375 341.0279846191406 8420.9716796875 341.074462890625 35538.29296875 354.1539001464844 15884.75 406.53106689453125 5170.8154296875 462.4758605957031 9903.095703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677396 PEPMASS=215.082993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677396 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677396 SCANS=586 56.01856231689453 14048.287109375 56.02070617675781 14819.599609375 56.023902893066406 15465.6337890625 56.030433654785156 27629.919921875 56.036460876464844 21538.642578125 56.042301177978516 14531.2255859375 56.044586181640625 14275.4111328125 56.04682540893555 13005.939453125 56.04979705810547 17615.521484375 56.05240249633789 13084.7861328125 56.05527114868164 28246.916015625 56.059478759765625 15407.927734375 56.06538772583008 10249.4287109375 56.07098388671875 23119.01953125 56.07509231567383 12714.158203125 56.080909729003906 21735.173828125 56.08485794067383 24610.646484375 56.08915328979492 13905.0 56.0916748046875 8561.5947265625 56.09355163574219 7386.36376953125 56.098140716552734 14590.337890625 56.10097122192383 6104.67041015625 56.103797912597656 10996.677734375 56.1114501953125 13905.94921875 56.115352630615234 8503.609375 56.11892318725586 5989.1142578125 56.12389373779297 13138.20703125 56.13603591918945 10705.7109375 56.149269104003906 10971.2060546875 56.15967559814453 4099.84521484375 56.162010192871094 5854.22607421875 57.89921951293945 4511.7744140625 68.95220184326172 4431.83203125 71.94579315185547 5625.599609375 71.95136260986328 6974.60791015625 71.9548568725586 7902.6171875 71.96471405029297 12072.146484375 71.96935272216797 13984.447265625 71.97311401367188 16069.349609375 71.98189544677734 14164.5068359375 71.98579406738281 9591.6318359375 71.9931411743164 11023.2392578125 72.00137329101562 13581.41015625 72.01004791259766 21114.587890625 72.02525329589844 9950.4169921875 72.03244018554688 15597.615234375 72.03600311279297 16514.73046875 72.04045104980469 8358.646484375 72.0467300415039 12969.005859375 72.05382537841797 8070.58740234375 72.06073760986328 4749.48681640625 72.06436920166016 8980.05078125 72.08164978027344 8030.56640625 72.0919418334961 5962.89794921875 72.11591339111328 5455.748046875 78.03582000732422 9361.7783203125 82.73379516601562 5172.5322265625 85.15779876708984 17186.390625 85.16360473632812 4815.154296875 86.0251693725586 400023.4375 92.04183197021484 15260.900390625 92.05101013183594 2353393.25 95.79071044921875 5142.4990234375 95.79561614990234 4670.53759765625 95.81088256835938 8462.8330078125 95.81754302978516 9872.4150390625 95.82324981689453 8963.3583984375 95.8270492553711 8474.931640625 95.83843994140625 9411.7607421875 95.84841918945312 6017.99462890625 95.86259460449219 10583.6767578125 95.87116241455078 5469.93994140625 95.87853240966797 7857.85107421875 95.89543914794922 5607.75341796875 95.9051513671875 12949.287109375 95.93221282958984 5984.74169921875 95.9426040649414 5880.60791015625 95.9546890258789 7065.630859375 96.00890350341797 4630.818359375 114.50267028808594 5033.7451171875 115.5029525756836 5100.53466796875 116.0306396484375 10975.677734375 116.03533935546875 7391.9296875 116.03809356689453 10159.9736328125 116.05105590820312 1777106.5 116.0654067993164 7275.4541015625 116.06861877441406 9308.443359375 116.0722885131836 9732.3603515625 116.07640075683594 6970.00244140625 116.07984161376953 8364.9609375 116.08708953857422 6228.27490234375 133.77456665039062 5326.0869140625 133.81423950195312 7172.56396484375 133.83523559570312 8739.2587890625 133.84498596191406 6559.021484375 133.8610382080078 7118.93994140625 133.8700408935547 6970.47021484375 133.88108825683594 8181.36181640625 133.9194793701172 13999.51953125 133.9320068359375 9101.3486328125 133.9660186767578 5845.04736328125 133.98062133789062 5707.1826171875 142.066650390625 972053.8125 143.0619659423828 54400.79296875 144.08233642578125 15029.716796875 145.21034240722656 4504.96240234375 147.45364379882812 6191.4208984375 154.06686401367188 35677.67578125 164.3333740234375 4926.30126953125 165.24278259277344 4831.94189453125 166.3250732421875 7262.43115234375 167.06378173828125 5802.9345703125 168.46961975097656 5176.88134765625 169.0546417236328 6645.01025390625 169.07760620117188 1311445.75 169.1017303466797 4835.29638671875 170.95718383789062 5798.4814453125 170.9618377685547 10101.591796875 170.98216247558594 11725.671875 170.98992919921875 9203.25 170.9957275390625 14199.6826171875 171.00340270996094 10299.2177734375 171.0095977783203 13063.0673828125 171.0164794921875 15384.7900390625 171.02342224121094 14142.7822265625 171.0296630859375 19232.546875 171.03712463378906 17719.771484375 171.0432586669922 22646.470703125 171.0509033203125 20363.451171875 171.0566864013672 28960.00390625 171.06378173828125 26539.314453125 171.07017517089844 22303.875 171.09315490722656 4605608.0 171.11846923828125 21919.796875 171.12452697753906 27201.9375 171.13131713867188 24754.892578125 171.1379852294922 23907.630859375 171.14468383789062 21620.72265625 171.1522216796875 15648.76953125 171.15798950195312 19035.45703125 171.16555786132812 13593.099609375 171.1715545654297 16243.0400390625 171.18019104003906 9579.046875 171.18499755859375 14229.56640625 171.20057678222656 6953.794921875 171.20562744140625 8522.009765625 171.2126007080078 9022.6162109375 171.21897888183594 12785.419921875 174.34765625 5493.74609375 192.3613739013672 7682.89453125 198.4626007080078 7716.673828125 199.23355102539062 13520.8017578125 199.87588500976562 6057.2392578125 199.90452575683594 10807.60546875 199.9587860107422 9506.6689453125 199.9986114501953 8446.7587890625 200.0590362548828 11918.2626953125 200.15109252929688 13091.853515625 200.23342895507812 11419.810546875 200.3184356689453 5772.8681640625 205.33489990234375 7543.06689453125 220.9527587890625 5002.97900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677397 PEPMASS=431.17334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677397 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677397 SCANS=587 116.05082702636719 10986.0615234375 122.08168029785156 5078.5048828125 133.78013610839844 7122.4423828125 133.7955322265625 5453.806640625 133.81544494628906 15000.431640625 133.8472900390625 10305.53515625 133.86473083496094 6153.93115234375 133.8721160888672 9185.2705078125 133.88177490234375 9773.6767578125 133.92445373535156 7093.6142578125 133.93106079101562 4628.6435546875 142.0664825439453 107461.7734375 154.0665740966797 7201.6640625 157.46804809570312 6704.708984375 167.0625762939453 17695.095703125 169.07736206054688 97074.4609375 171.0931396484375 332664.09375 191.09361267089844 18196.271484375 191.1111602783203 17516.05078125 191.15199279785156 6244.291015625 192.3636016845703 7447.00048828125 198.46224975585938 9408.900390625 199.23513793945312 13517.6865234375 199.81640625 7855.82666015625 199.8452606201172 8530.5751953125 199.8859100341797 9293.6572265625 199.8981170654297 13596.08203125 199.93711853027344 14519.978515625 200.00367736816406 11920.3935546875 200.08604431152344 11423.2353515625 205.34378051757812 9333.3974609375 214.1563262939453 5623.60986328125 214.1659393310547 5182.94873046875 214.74436950683594 10766.146484375 214.76356506347656 11439.5341796875 214.78244018554688 12007.595703125 214.7899627685547 7635.05859375 214.81101989746094 13128.84375 214.83908081054688 13785.6904296875 214.84837341308594 11842.30859375 214.85736083984375 10428.7177734375 214.86741638183594 13419.6357421875 214.8767852783203 13203.427734375 214.88636779785156 14085.3720703125 214.8959503173828 15978.056640625 214.90577697753906 18064.927734375 214.9145965576172 15495.6171875 214.92437744140625 17147.29296875 214.93418884277344 20708.724609375 214.94384765625 22165.46875 214.95248413085938 19448.91796875 214.96270751953125 24716.025390625 214.97235107421875 28163.58203125 214.9813995361328 26439.1484375 214.99122619628906 31930.984375 215.0011444091797 39075.05859375 215.00987243652344 33460.2890625 215.01942443847656 37603.8203125 215.0296630859375 53913.13671875 215.0391082763672 54951.9921875 215.04656982421875 36775.3125 215.08277893066406 8210704.5 215.11605834960938 59023.37890625 215.123046875 43070.0859375 215.1340789794922 46690.9765625 215.14382934570312 49334.24609375 215.15322875976562 41029.70703125 215.16212463378906 31805.994140625 215.17242431640625 34061.0390625 215.18194580078125 30682.908203125 215.19068908691406 23167.18359375 215.2012176513672 27590.5390625 215.21017456054688 22056.763671875 215.22019958496094 21852.662109375 215.228759765625 16859.5390625 215.2395477294922 22515.287109375 215.24813842773438 16143.0009765625 215.25851440429688 17852.43359375 215.26699829101562 13042.3056640625 215.2773895263672 14702.16796875 215.2866973876953 13804.0361328125 215.296630859375 14954.564453125 215.30601501464844 12851.2275390625 215.3147735595703 9965.0283203125 215.3350372314453 13201.2021484375 215.34332275390625 9731.189453125 215.3543701171875 13568.2734375 215.3614044189453 8008.04052734375 215.37359619140625 11255.5625 215.40194702148438 10174.82421875 215.4087371826172 5786.013671875 216.00445556640625 11135.8017578125 249.85252380371094 5324.01123046875 259.88897705078125 7458.068359375 271.2595520019531 14157.8359375 273.6112976074219 8959.158203125 279.8323059082031 7868.03857421875 283.8652038574219 14534.9736328125 286.5740661621094 5394.9296875 298.1104736328125 6218.0654296875 302.78594970703125 5296.2666015625 330.3334045410156 6911.62548828125 330.4128112792969 10302.6318359375 330.6371154785156 4672.00146484375 339.4466552734375 14332.4697265625 340.6164855957031 33140.6015625 340.7176208496094 8580.646484375 354.299560546875 17154.19140625 377.20831298828125 4826.783203125 385.027587890625 5754.505859375 407.1534729003906 5128.9619140625 410.9072265625 5630.53515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677398 PEPMASS=453.15506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677398 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677398 SCANS=764 122.00984191894531 4539.806640625 133.7974853515625 5406.01904296875 133.8122100830078 11040.1796875 133.83335876464844 7553.57568359375 133.85784912109375 8115.9384765625 133.87351989746094 8802.3994140625 133.896728515625 8307.0458984375 133.9241485595703 6921.00341796875 133.935302734375 7836.87158203125 137.46383666992188 8137.091796875 143.58958435058594 5377.77880859375 157.2066650390625 5428.05517578125 157.46629333496094 6061.91845703125 166.33023071289062 6403.4296875 192.36146545410156 6655.22509765625 198.4619598388672 8651.3115234375 199.239501953125 9833.99609375 199.86880493164062 8074.16162109375 199.88330078125 6402.42724609375 199.91061401367188 9360.8505859375 199.95611572265625 15725.3349609375 199.98757934570312 6839.6669921875 200.0270538330078 7505.0380859375 200.05038452148438 6199.72314453125 200.07614135742188 7875.5703125 200.10354614257812 6804.0869140625 200.13717651367188 7088.82958984375 225.0648956298828 136302.0 237.06446838378906 7944.2490234375 255.27874755859375 4894.63818359375 259.8931579589844 9866.3984375 260.7699890136719 5992.451171875 271.25982666015625 16797.783203125 273.61163330078125 7259.55859375 275.14508056640625 4775.3095703125 277.6458740234375 6352.841796875 279.437744140625 7517.482421875 279.45526123046875 5588.65234375 280.4140625 5014.11181640625 283.8631591796875 11425.974609375 299.7061462402344 5929.17529296875 330.5473937988281 8014.3037109375 330.74163818359375 6285.71728515625 339.448486328125 10919.53515625 340.6494140625 35759.5859375 354.29925537109375 17316.849609375 382.14886474609375 5775.271484375 384.65643310546875 7475.77685546875 402.0783996582031 4739.66748046875 443.9433288574219 5235.267578125 454.22332763671875 5280.62158203125 462.029296875 8078.64599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677399 PEPMASS=215.083038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677399 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677399 SCANS=583 55.35338592529297 4971.02880859375 55.984580993652344 9425.58203125 55.98790740966797 5487.708984375 55.99319839477539 12519.6455078125 55.9962043762207 22042.181640625 55.99939727783203 12718.6611328125 56.001197814941406 9626.5185546875 56.00778579711914 35097.2109375 56.01373291015625 12481.609375 56.016456604003906 20487.333984375 56.02008819580078 11340.041015625 56.025882720947266 27877.04296875 56.028865814208984 35603.234375 56.033546447753906 10120.068359375 56.03654098510742 8132.72216796875 56.03888702392578 13737.1220703125 56.04393005371094 16037.3076171875 56.04991149902344 15492.7607421875 56.05347442626953 7801.83349609375 56.055397033691406 8653.78125 56.061058044433594 16817.509765625 56.065895080566406 8424.7373046875 56.07270431518555 17599.798828125 56.078392028808594 6169.10498046875 56.08046340942383 6473.96630859375 56.08495330810547 19300.537109375 56.092872619628906 6648.68701171875 56.09709930419922 11565.3310546875 56.102725982666016 7100.1904296875 56.10941696166992 6878.6826171875 56.120880126953125 7008.50341796875 56.6614875793457 5797.009765625 66.3753433227539 4217.388671875 67.67144012451172 5157.2724609375 68.99371337890625 4866.271484375 69.70843505859375 4628.12548828125 70.01934051513672 5103.2607421875 71.91740417480469 7703.66064453125 71.92172241210938 8155.50439453125 71.9344711303711 19523.9375 71.94213104248047 6080.880859375 71.94690704345703 8407.5205078125 71.95553588867188 9083.9921875 71.96095275878906 21817.501953125 71.96498107910156 15258.9130859375 71.97027587890625 12009.6259765625 71.97935485839844 13885.921875 71.98545837402344 6299.3779296875 71.99617767333984 15577.267578125 72.01005554199219 17785.98046875 72.01445770263672 9460.3564453125 72.02880859375 9360.369140625 72.03285217285156 5142.20068359375 72.04593658447266 7211.24365234375 72.0505142211914 4921.4931640625 78.03504180908203 7833.84716796875 85.1681900024414 19092.8046875 85.79508209228516 5218.87158203125 86.02517700195312 444654.96875 86.9206771850586 4877.091796875 92.051025390625 2598618.25 94.22431945800781 4383.36181640625 95.76243591308594 8337.380859375 95.76885223388672 15355.7275390625 95.77911376953125 9264.4326171875 95.79594421386719 12697.3701171875 95.80361938476562 13994.373046875 95.81755065917969 8714.29296875 95.82901763916016 9667.689453125 95.85782623291016 12411.1240234375 95.86758422851562 7335.52587890625 95.87313842773438 7440.65478515625 95.88619232177734 10813.41796875 95.89373016357422 4886.7255859375 95.90817260742188 5042.818359375 95.91532135009766 5829.7275390625 95.9196548461914 4838.513671875 95.92771911621094 5388.13330078125 95.99215698242188 4353.859375 96.49512481689453 5777.81201171875 98.08589935302734 5690.76953125 100.19141387939453 6133.2265625 116.0230712890625 10434.8671875 116.02766418457031 7658.3349609375 116.03081512451172 10714.7392578125 116.03455352783203 11691.474609375 116.05107879638672 2007326.875 116.0694351196289 8164.64208984375 116.07215881347656 11793.875 116.07686614990234 6931.806640625 116.07969665527344 10360.05859375 116.0909423828125 7908.05078125 118.72718048095703 4954.9580078125 130.0662841796875 6083.91943359375 131.27105712890625 11589.9755859375 133.7471160888672 6557.3935546875 133.76336669921875 6299.265625 133.79275512695312 14878.76171875 133.82359313964844 7166.8076171875 133.84844970703125 10103.6240234375 133.8637237548828 5902.75439453125 133.8952178955078 4335.19384765625 133.90756225585938 5351.77587890625 142.06666564941406 1057984.625 143.06182861328125 65590.8671875 143.47723388671875 5286.6474609375 143.92062377929688 4262.12841796875 144.0824737548828 16371.478515625 154.0667724609375 39996.3828125 157.46466064453125 7414.283203125 166.33261108398438 10305.2861328125 169.0486297607422 11420.1318359375 169.07765197753906 1437821.125 169.10719299316406 6094.77685546875 169.11477661132812 5032.953125 170.70669555664062 6335.6923828125 170.94894409179688 7150.16552734375 170.95516967773438 10941.884765625 170.96315002441406 6257.4619140625 170.96925354003906 8085.0458984375 170.97561645507812 10815.5244140625 170.9827117919922 9606.6728515625 170.99002075195312 9883.037109375 170.9958038330078 14923.634765625 171.00282287597656 13696.6005859375 171.010498046875 11295.3818359375 171.01620483398438 16384.8046875 171.02333068847656 16729.4453125 171.02996826171875 19205.228515625 171.03652954101562 23296.015625 171.04380798339844 20987.046875 171.0501251220703 27014.12109375 171.05709838867188 27975.41015625 171.0634307861328 33444.3671875 171.0704345703125 18074.447265625 171.09317016601562 5019263.5 171.11770629882812 31675.99609375 171.12496948242188 26292.689453125 171.1312255859375 27636.353515625 171.1379852294922 25724.3515625 171.14483642578125 22416.689453125 171.15145874023438 21278.64453125 171.15867614746094 16466.181640625 171.16510009765625 15653.43359375 171.17190551757812 15066.365234375 171.178466796875 15090.2724609375 171.18576049804688 11801.4697265625 171.1923370361328 12552.1728515625 171.19879150390625 11496.013671875 171.20565795898438 10962.0087890625 171.22048950195312 7774.015625 171.22555541992188 12846.8984375 171.23876953125 10155.7587890625 192.3626708984375 8397.345703125 198.4696807861328 7285.09521484375 199.2390899658203 12849.185546875 199.81553649902344 6149.40185546875 199.84805297851562 15202.91015625 199.85781860351562 10199.1572265625 199.87850952148438 6036.3974609375 199.90493774414062 11005.5927734375 199.97052001953125 10030.099609375 200.04788208007812 13012.048828125 200.21397399902344 4792.41455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677400 PEPMASS=431.17337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677400 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677400 SCANS=585 112.4762191772461 4978.9873046875 116.05081939697266 19775.287109375 125.05299377441406 5378.80810546875 132.197998046875 5029.84228515625 133.73065185546875 5905.66455078125 133.7545928955078 8130.41259765625 133.7624969482422 9581.6728515625 133.7743377685547 8150.490234375 133.78904724121094 5350.19970703125 133.7982177734375 5461.14599609375 133.80612182617188 7040.5283203125 133.8227081298828 5584.681640625 133.83236694335938 8949.5966796875 133.8505096435547 8580.1044921875 133.85977172851562 9224.8359375 133.87632751464844 6002.0107421875 133.90411376953125 6609.5146484375 133.94692993164062 6931.4677734375 136.00340270996094 4810.34814453125 137.99728393554688 4436.87158203125 142.06658935546875 89373.6875 144.08201599121094 9481.0546875 159.29901123046875 4651.02294921875 166.33432006835938 6366.7978515625 167.06178283691406 22881.974609375 169.07737731933594 88866.8515625 171.09317016601562 324900.40625 174.16180419921875 5261.45068359375 192.35984802246094 8583.02734375 198.466796875 8889.033203125 199.2397918701172 12187.171875 199.7969512939453 9584.134765625 199.82131958007812 8842.6630859375 199.83956909179688 6670.4921875 199.84521484375 6368.7265625 199.8759002685547 10265.3955078125 199.9033660888672 12817.4375 199.92405700683594 11438.9345703125 199.97604370117188 10465.5234375 200.05459594726562 11388.32421875 200.13888549804688 4956.49853515625 205.3593292236328 8804.9697265625 214.67770385742188 11230.3505859375 214.68649291992188 5912.53662109375 214.73501586914062 10448.125 214.7537078857422 9155.029296875 214.7615509033203 6399.15283203125 214.829833984375 13203.197265625 214.83743286132812 8282.947265625 214.8490753173828 16076.2041015625 214.86758422851562 12815.8447265625 214.87716674804688 13981.2666015625 214.88568115234375 11211.2646484375 214.8962860107422 17054.3125 214.9052276611328 14406.7265625 214.91522216796875 17367.806640625 214.92391967773438 15511.8349609375 214.93441772460938 21455.9296875 214.94332885742188 19037.16015625 214.95321655273438 22189.76953125 214.96267700195312 22358.38671875 214.97178649902344 22422.001953125 214.98193359375 28801.54296875 214.99119567871094 28801.2109375 215.0007781982422 34462.66015625 215.010498046875 37114.12109375 215.01904296875 33455.140625 215.02976989746094 51405.16015625 215.03839111328125 44063.85546875 215.0486297607422 50731.26171875 215.08277893066406 7763113.0 215.11415100097656 32251.162109375 215.12490844726562 49819.05078125 215.13330078125 38488.2890625 215.14419555664062 51821.29296875 215.15235900878906 33257.96875 215.1627960205078 34979.109375 215.1721649169922 29812.986328125 215.1817169189453 27089.28125 215.19140625 26454.345703125 215.2009735107422 24168.884765625 215.2102813720703 20420.84375 215.21998596191406 19741.794921875 215.22938537597656 17251.197265625 215.2390899658203 17815.65625 215.24856567382812 16605.41015625 215.2581787109375 16411.865234375 215.26795959472656 15957.0224609375 215.27662658691406 11913.0830078125 215.28701782226562 13557.9169921875 215.2962188720703 11867.498046875 215.30599975585938 13295.1728515625 215.31582641601562 12843.9931640625 215.3238983154297 8666.4306640625 215.33489990234375 11023.24609375 215.3435516357422 8518.9892578125 215.35438537597656 12080.044921875 215.3736114501953 12513.6630859375 215.3925018310547 9604.4638671875 215.40060424804688 6876.8701171875 215.9396209716797 4864.84375 215.9451141357422 4590.28759765625 219.32373046875 5533.48291015625 258.5688781738281 5072.89404296875 259.90869140625 8438.642578125 271.25885009765625 16355.7099609375 278.3890686035156 5221.76416015625 283.86322021484375 15737.845703125 288.68060302734375 5356.2490234375 296.86395263671875 5511.0947265625 330.2689514160156 6678.7197265625 330.4499816894531 10536.255859375 330.5784606933594 6202.193359375 339.47113037109375 12587.490234375 340.6290283203125 9560.640625 340.6844482421875 31490.927734375 340.7527770996094 6770.1845703125 340.78424072265625 6794.70703125 354.298828125 16090.240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677401 PEPMASS=453.154846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677401 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677401 SCANS=764 113.2875747680664 5043.52294921875 115.03526306152344 4266.3291015625 119.87806701660156 4660.6455078125 131.27078247070312 9863.0 133.81622314453125 9126.0859375 133.8597412109375 17804.421875 133.8834228515625 5791.21337890625 133.90065002441406 7802.31103515625 133.93319702148438 8130.67578125 133.9596405029297 6224.35595703125 133.97853088378906 7511.93212890625 160.5999755859375 4748.34912109375 166.33636474609375 5688.974609375 173.6081085205078 6665.74658203125 191.0858612060547 13950.1083984375 191.10195922851562 18531.865234375 191.1206512451172 15222.35546875 191.13291931152344 12781.806640625 191.78164672851562 4963.36376953125 194.51597595214844 5250.03955078125 198.4751434326172 6751.4697265625 199.24159240722656 11918.0263671875 199.87429809570312 8030.19140625 199.9063720703125 5348.27978515625 199.93394470214844 8176.42333984375 199.95709228515625 14789.0283203125 199.9929962158203 6345.21240234375 200.01806640625 10525.234375 200.06629943847656 9223.87890625 200.08761596679688 5145.8994140625 200.1012725830078 7407.28369140625 200.15011596679688 6607.615234375 200.1694793701172 7856.61083984375 200.24893188476562 5729.6181640625 205.368896484375 5782.2919921875 225.06494140625 38786.140625 226.66680908203125 4297.6640625 259.89947509765625 6814.306640625 271.2597351074219 13310.546875 280.0251159667969 5828.14013671875 280.3803405761719 7149.74267578125 280.66845703125 6099.48046875 283.86187744140625 15665.0078125 326.7494812011719 4586.6005859375 330.5368957519531 10128.732421875 330.5824279785156 5305.5087890625 339.4559631347656 11769.3359375 340.61669921875 32222.462890625 354.2991638183594 17463.759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677402 PEPMASS=215.082977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677402 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677402 SCANS=582 55.987083435058594 8130.5625 55.98808288574219 8252.978515625 55.9910888671875 8795.419921875 55.9957389831543 7915.4697265625 55.99891662597656 20699.755859375 56.00282669067383 27616.748046875 56.008277893066406 19912.62109375 56.0106315612793 14703.0537109375 56.014976501464844 32761.69921875 56.018550872802734 18878.298828125 56.023921966552734 32326.470703125 56.02755355834961 14350.6884765625 56.032371520996094 15220.681640625 56.03495788574219 10936.9111328125 56.037296295166016 13647.3994140625 56.040191650390625 16472.228515625 56.04303741455078 17342.556640625 56.0478515625 21563.0546875 56.052734375 6536.45947265625 56.057003021240234 14885.005859375 56.05995178222656 18075.37109375 56.06204605102539 17132.23046875 56.06591033935547 9294.7626953125 56.06920623779297 8218.9189453125 56.0742301940918 22436.732421875 56.07804870605469 9009.5283203125 56.08625030517578 19345.275390625 56.0892333984375 5514.1328125 56.09186553955078 5140.373046875 56.09848403930664 11814.5791015625 56.11060333251953 8407.9638671875 56.114662170410156 7616.08203125 59.3570442199707 4536.67724609375 65.14018249511719 4747.248046875 67.20761108398438 4302.40771484375 71.92129516601562 6684.3173828125 71.92729949951172 12360.45703125 71.93492889404297 9334.2734375 71.93863677978516 11109.6904296875 71.94503021240234 25345.794921875 71.95355224609375 15747.232421875 71.95842742919922 13609.24609375 71.96334838867188 7717.99560546875 71.97357940673828 18169.130859375 71.982177734375 10923.8974609375 71.98893737792969 8367.8466796875 71.99544525146484 10476.8330078125 72.00013732910156 9150.197265625 72.00529479980469 6418.16650390625 72.00943756103516 13073.43359375 72.01350402832031 14956.56640625 72.0313720703125 12167.83203125 78.03530883789062 6960.91552734375 81.0763168334961 5376.2275390625 84.69908905029297 5629.2001953125 85.1698989868164 17200.919921875 85.94522857666016 5452.8330078125 86.02519989013672 309208.84375 86.77845001220703 5627.60595703125 86.87403869628906 6584.31396484375 92.05103302001953 1861166.5 95.75454711914062 8026.05615234375 95.77557373046875 12204.6787109375 95.78285217285156 16452.421875 95.7936019897461 10434.828125 95.80067443847656 9728.9326171875 95.8190689086914 11814.939453125 95.82268524169922 9298.904296875 95.83618927001953 9232.328125 95.8573989868164 11004.5654296875 95.88460540771484 12104.951171875 95.9114990234375 7822.390625 95.933349609375 6568.94580078125 95.9383773803711 5844.94091796875 102.72583770751953 7319.826171875 116.05110168457031 1407176.875 116.06873321533203 6706.55810546875 116.07215881347656 9710.083984375 124.44139099121094 4943.0458984375 131.27049255371094 10629.34375 132.0057373046875 6401.845703125 133.72833251953125 5063.67529296875 133.75851440429688 5091.421875 133.77066040039062 13045.033203125 133.78988647460938 10595.2568359375 133.8162384033203 6568.705078125 133.83306884765625 7711.56884765625 133.84495544433594 5132.27294921875 133.8587188720703 6687.908203125 133.88243103027344 6346.36669921875 133.89219665527344 7612.77587890625 133.9268341064453 5898.85888671875 142.0666961669922 724469.1875 143.06182861328125 44457.66015625 144.0823211669922 14110.5693359375 154.0665740966797 26962.76171875 157.4647979736328 7814.14599609375 166.3297882080078 7919.3125 169.07763671875 1031313.5625 169.11378479003906 5104.3056640625 169.12062072753906 4744.87890625 170.996337890625 9530.9130859375 171.00267028808594 10178.2939453125 171.0235137939453 10438.625 171.02987670898438 13607.51171875 171.03659057617188 15470.0693359375 171.04396057128906 14783.662109375 171.04991149902344 21571.220703125 171.0570831298828 19314.666015625 171.0646209716797 17794.65234375 171.06979370117188 25051.849609375 171.0932159423828 3674646.25 171.11900329589844 15809.0224609375 171.1243133544922 23772.849609375 171.1312255859375 20980.3671875 171.13914489746094 13833.7353515625 171.1443634033203 19910.48046875 171.15176391601562 13661.1884765625 171.1585693359375 12152.271484375 171.16510009765625 12135.158203125 171.1717529296875 12173.47265625 171.1864013671875 7280.400390625 171.1918182373047 11718.6669921875 171.20037841796875 5871.27392578125 171.20521545410156 9585.70703125 171.21360778808594 6011.06298828125 171.2190399169922 6748.52392578125 173.60763549804688 5758.521484375 192.36097717285156 8261.001953125 198.47817993164062 7921.41064453125 199.24757385253906 14506.505859375 199.8085479736328 10498.1572265625 199.82461547851562 8883.8369140625 199.84640502929688 8796.2236328125 199.8941650390625 12218.5341796875 199.9241943359375 6626.84326171875 199.96832275390625 8677.7197265625 199.99253845214844 10249.447265625 200.01271057128906 8524.5556640625 200.04701232910156 8503.125 200.07546997070312 9354.052734375 200.09556579589844 7240.0673828125 205.34596252441406 6699.0166015625 228.6013946533203 4614.25634765625 229.30780029296875 4900.30859375 229.35166931152344 5049.29833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677403 PEPMASS=431.173279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677403 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677403 SCANS=583 116.05111694335938 18474.197265625 121.23005676269531 5196.80859375 131.27076721191406 7598.14453125 133.77041625976562 11457.3818359375 133.7930145263672 9714.3505859375 133.80445861816406 4962.6767578125 133.81369018554688 8271.697265625 133.83807373046875 5900.91064453125 133.8491668701172 10473.96484375 133.86244201660156 7968.7197265625 142.06661987304688 98822.65625 144.08248901367188 8700.896484375 144.45594787597656 5674.99755859375 154.0667266845703 5598.68798828125 156.5717315673828 5009.16796875 157.4659423828125 6634.01708984375 166.33656311035156 6265.35107421875 167.0625 19357.048828125 169.07742309570312 95172.7265625 171.09315490722656 355229.84375 174.93246459960938 4785.96435546875 191.0918426513672 12340.51171875 191.10934448242188 10420.5693359375 191.12477111816406 12990.619140625 191.14044189453125 6346.42626953125 192.3623504638672 9978.4130859375 197.37986755371094 4784.93017578125 198.4779052734375 10088.0810546875 199.24752807617188 12996.71875 199.8092803955078 10385.525390625 199.82957458496094 13235.4072265625 199.8503875732422 11087.7724609375 199.9110107421875 12104.482421875 199.931396484375 8731.7734375 199.97451782226562 12360.705078125 200.05296325683594 12744.3095703125 214.71585083007812 11040.7890625 214.74400329589844 8715.009765625 214.75181579589844 5907.07177734375 214.77291870117188 11305.7431640625 214.7807159423828 7343.04931640625 214.81101989746094 12011.2734375 214.8392791748047 13651.416015625 214.8469696044922 9979.236328125 214.8583984375 14790.2998046875 214.86663818359375 10856.21875 214.87696838378906 13247.572265625 214.88662719726562 15113.37109375 214.89576721191406 13673.412109375 214.90542602539062 14087.02734375 214.91493225097656 16912.166015625 214.92478942871094 19237.61328125 214.93328857421875 15438.078125 214.94424438476562 25694.859375 214.95254516601562 20848.53125 214.96267700195312 25784.5 214.97198486328125 24142.46484375 214.9813995361328 25350.978515625 214.99160766601562 34141.19921875 215.00015258789062 29116.896484375 215.0109405517578 44607.421875 215.0187530517578 35654.921875 215.02964782714844 49332.94921875 215.038818359375 50026.1796875 215.04759216308594 40401.33203125 215.0828399658203 8002913.5 215.11549377441406 39351.8046875 215.1248016357422 51739.41796875 215.13369750976562 43385.58984375 215.14402770996094 51030.34765625 215.15216064453125 33742.1328125 215.1630096435547 37904.55859375 215.17178344726562 28481.1796875 215.1820526123047 31072.642578125 215.19110107421875 25343.810546875 215.200927734375 24345.490234375 215.2101593017578 20450.671875 215.22012329101562 21614.76953125 215.2292938232422 18296.1953125 215.23928833007812 19771.701171875 215.24879455566406 18049.630859375 215.25686645507812 12567.2724609375 215.26829528808594 18239.732421875 215.2770233154297 13846.2216796875 215.28672790527344 13261.0693359375 215.2962188720703 12914.466796875 215.30572509765625 11460.607421875 215.31594848632812 12824.0478515625 215.32431030273438 9172.5068359375 215.3347625732422 12570.9970703125 215.34434509277344 12876.431640625 215.35264587402344 9018.01953125 215.36349487304688 9739.5869140625 215.37228393554688 7753.849609375 215.3924560546875 9181.8349609375 215.41172790527344 10880.4111328125 215.41909790039062 5980.27001953125 216.0000762939453 7857.50341796875 231.07809448242188 5539.33447265625 231.4313507080078 4520.2470703125 243.85057067871094 5409.8330078125 253.3859405517578 5223.81298828125 259.8396911621094 5334.63916015625 259.9022521972656 6525.67626953125 259.92059326171875 5842.900390625 271.2598876953125 16936.724609375 273.61285400390625 12257.5 278.77301025390625 6128.416015625 278.8973083496094 5781.67333984375 279.4474182128906 4254.791015625 279.4710388183594 4778.74755859375 279.4935302734375 4770.4306640625 279.83929443359375 4808.89306640625 283.8624572753906 11136.626953125 293.7830505371094 6782.294921875 330.4549560546875 8702.15234375 330.5834655761719 6523.36669921875 339.4625549316406 12222.685546875 339.5293884277344 5559.77197265625 340.66253662109375 35888.85546875 340.7724609375 6001.48681640625 354.29864501953125 16727.501953125 379.3286437988281 5297.390625 410.89984130859375 7347.4560546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677404 PEPMASS=453.154968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O INCHI=InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 INCHIAUX=FSNCEEGOMTYXKY-JTQLQIEISA-N PUBMED=449440.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677404 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677404 SCANS=762 113.09497833251953 5098.91357421875 113.18462371826172 5110.97119140625 123.38080596923828 4738.67626953125 131.27081298828125 10041.859375 133.7510223388672 5713.2275390625 133.7659912109375 9231.1845703125 133.7811737060547 14244.8916015625 133.8150177001953 10549.8349609375 133.83758544921875 9034.5400390625 133.8542022705078 5024.068359375 133.89425659179688 8085.72021484375 144.35914611816406 5228.0478515625 145.19642639160156 4201.54296875 146.3356170654297 7449.07373046875 161.08580017089844 4858.7060546875 166.3389892578125 8264.58203125 172.5235137939453 5259.63623046875 191.02099609375 6521.35400390625 191.06466674804688 8321.63671875 191.0909881591797 18214.794921875 191.1106719970703 22860.716796875 192.36228942871094 9429.8291015625 198.48301696777344 6502.77685546875 199.25033569335938 11171.8125 199.795166015625 9769.3818359375 199.81370544433594 8420.6875 199.8326873779297 10613.6796875 199.8633575439453 8030.9091796875 199.8922882080078 15084.82421875 199.95913696289062 13796.3466796875 199.97776794433594 7554.7431640625 200.0013427734375 7183.9404296875 200.03892517089844 9844.1806640625 202.88160705566406 5690.1748046875 205.3560333251953 5834.45703125 225.06463623046875 19051.818359375 240.41323852539062 4776.31005859375 259.90667724609375 10537.1962890625 271.25775146484375 17714.044921875 279.8469543457031 5386.74072265625 280.3223571777344 5000.33154296875 280.39288330078125 5661.01513671875 283.8634948730469 14255.1572265625 310.6424560546875 6474.822265625 330.2567138671875 5456.21875 330.427978515625 9794.7783203125 330.5553894042969 5311.57666015625 339.3683776855469 5318.91015625 339.468505859375 10656.74609375 340.6046142578125 35236.58984375 354.2991943359375 15738.0634765625 378.06201171875 4979.2353515625 410.9020690917969 9633.7041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677405 PEPMASS=148.076538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methoxy_23_dihydro_1H_indole_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_methoxy_23_dihydro_1H_indole [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC2=C1CCN2 INCHI=InChI=1S/C9H11NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-4,10H,5-6H2,1H3 INCHIAUX=MIOTXFNRNVNXDP-UHFFFAOYSA-N PUBMED=16244441.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677405 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677405 SCANS=1229 55.748844146728516 5001.6123046875 55.75178146362305 7145.4267578125 55.757484436035156 11366.9423828125 55.760650634765625 23647.68359375 55.76369857788086 15404.4521484375 55.76972198486328 14464.380859375 55.772666931152344 33316.546875 55.7782096862793 16253.2568359375 55.782371520996094 19099.734375 55.78504180908203 10856.826171875 55.78789138793945 7906.53125 55.79111099243164 29931.23828125 55.79435729980469 32118.11328125 55.798587799072266 20576.517578125 55.80097579956055 10322.802734375 55.804725646972656 13333.322265625 55.80741882324219 10969.6708984375 55.811180114746094 18254.955078125 55.8155517578125 16659.298828125 55.81834030151367 9959.5185546875 55.82532501220703 19704.30078125 55.83055877685547 11071.5830078125 55.8343391418457 7708.75439453125 55.83740997314453 21464.115234375 55.84628677368164 8769.001953125 55.849552154541016 19582.125 55.85887145996094 6198.0419921875 55.86159133911133 15837.4951171875 55.86867141723633 7087.8544921875 55.8734245300293 8403.22265625 66.80128479003906 4155.82861328125 68.35881042480469 5579.84619140625 71.16041564941406 5191.4013671875 71.61935424804688 8483.7646484375 71.63204956054688 14405.822265625 71.63599395751953 18086.599609375 71.64649200439453 10089.1826171875 71.64985656738281 9299.1484375 71.65457153320312 7443.86083984375 71.65937042236328 23896.02734375 71.66544342041016 11616.10546875 71.66981506347656 16335.515625 71.67692565917969 8350.3310546875 71.67808532714844 8187.14892578125 71.689697265625 10846.3544921875 71.69434356689453 13066.791015625 71.70173645019531 5229.0078125 71.70437622070312 7092.84716796875 71.70987701416016 8907.4853515625 71.72013854980469 5119.5595703125 71.7221908569336 8087.89599609375 71.7263412475586 7000.33447265625 71.73998260498047 6649.58251953125 71.74356079101562 6719.14599609375 71.77481079101562 5206.22216796875 85.24666595458984 6508.62451171875 85.25261688232422 13520.7802734375 85.25878143310547 4911.43701171875 86.9462890625 4301.4345703125 88.00514221191406 4523.90478515625 90.99388885498047 4940.123046875 95.3477783203125 5759.50439453125 95.36024475097656 4890.31103515625 95.36678314208984 16060.6689453125 95.38031005859375 8236.7744140625 95.3946304321289 12579.5615234375 95.40245056152344 11012.9658203125 95.41207885742188 7991.6064453125 95.41810607910156 8522.8271484375 95.42869567871094 8708.7470703125 95.44825744628906 6883.302734375 95.45814514160156 9646.4384765625 95.46427917480469 7172.3916015625 95.48285675048828 6948.13525390625 95.492919921875 6700.025390625 95.49765014648438 5109.8896484375 95.51315307617188 4864.41845703125 95.52222442626953 4402.912109375 97.90515899658203 4892.904296875 133.05288696289062 15201.4931640625 133.1363525390625 4651.7900390625 133.1845703125 7203.37060546875 133.19407653808594 8541.9560546875 133.2091522216797 7229.205078125 133.23080444335938 12144.2802734375 133.24989318847656 8007.865234375 133.2668914794922 8441.662109375 133.29379272460938 7999.578125 133.3032989501953 6532.05126953125 133.3394317626953 6656.2802734375 133.3460235595703 7044.65478515625 136.9356231689453 4782.83203125 137.58657836914062 6130.36865234375 141.29966735839844 5258.4033203125 157.40606689453125 6272.34814453125 157.43612670898438 6287.68017578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677406 PEPMASS=148.076416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4_methoxy_23_dihydro_1H_indole_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4_methoxy_23_dihydro_1H_indole [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC=CC2=C1CCN2 INCHI=InChI=1S/C9H11NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-4,10H,5-6H2,1H3 INCHIAUX=MIOTXFNRNVNXDP-UHFFFAOYSA-N PUBMED=16244441.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677406 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677406 SCANS=1245 53.667781829833984 5960.884765625 55.612586975097656 4029.08935546875 55.7747917175293 5373.23388671875 55.77743911743164 8316.7421875 55.78274917602539 14933.8603515625 55.7871208190918 21304.42578125 55.78899383544922 20882.810546875 55.7923469543457 8882.4892578125 55.79448318481445 21675.162109375 55.79998779296875 32731.951171875 55.803340911865234 15650.6845703125 55.806400299072266 23876.927734375 55.80965805053711 15409.232421875 55.81368637084961 21229.89453125 55.816322326660156 22411.05078125 55.819244384765625 19112.232421875 55.82441711425781 23423.857421875 55.829288482666016 11881.865234375 55.832801818847656 10966.6396484375 55.837764739990234 19246.5625 55.84373474121094 13324.2626953125 55.85063171386719 16475.865234375 55.85556411743164 15959.837890625 55.858360290527344 9746.5126953125 55.86305236816406 16298.31640625 55.8672981262207 15232.1845703125 55.87526321411133 14244.9736328125 55.87922286987305 10852.482421875 55.88754653930664 11630.091796875 55.891624450683594 6941.5712890625 55.89979553222656 6198.22802734375 55.90285110473633 5550.37109375 71.64768981933594 6634.2490234375 71.6524429321289 14238.0498046875 71.66020202636719 10349.529296875 71.66462707519531 11730.5556640625 71.6692886352539 19742.453125 71.67814636230469 10021.70703125 71.68112182617188 9204.078125 71.68500518798828 8230.3896484375 71.69161224365234 17246.94140625 71.70389556884766 17476.544921875 71.71440124511719 7794.94970703125 71.71649932861328 7582.9111328125 71.7233657836914 10152.8251953125 71.72782135009766 8533.162109375 71.73217010498047 4692.1669921875 71.73519897460938 13647.6611328125 71.7430648803711 9988.6123046875 71.75318145751953 13379.8916015625 71.76145935058594 10131.36328125 71.77095794677734 7019.00537109375 71.8244400024414 4693.21826171875 71.93881225585938 5213.9140625 71.95510864257812 5377.54052734375 79.83800506591797 4694.4248046875 85.25154113769531 7466.5 85.2635726928711 11662.9658203125 85.2744140625 7392.8828125 90.16889190673828 4762.5576171875 93.16814422607422 5241.92822265625 95.40290069580078 8650.2265625 95.41205596923828 11076.703125 95.41710662841797 14094.2041015625 95.429443359375 9437.248046875 95.4343490600586 7486.04638671875 95.44017791748047 12116.4248046875 95.44557189941406 7341.560546875 95.46452331542969 11855.4580078125 95.48468017578125 6867.12646484375 95.49970245361328 7188.654296875 95.51238250732422 9207.966796875 95.5260009765625 5138.41748046875 95.53953552246094 9247.7802734375 95.5530014038086 5895.99462890625 95.56669616699219 6482.86083984375 106.73283386230469 5286.984375 110.62646484375 4904.8896484375 131.03712463378906 10611.5673828125 131.25 11903.966796875 133.05319213867188 27947.283203125 133.2559051513672 10299.3701171875 133.26597595214844 7206.28759765625 133.2966766357422 9090.78125 133.32118225097656 8109.35302734375 133.3329315185547 10734.537109375 133.35569763183594 8336.9111328125 133.37088012695312 8395.880859375 133.4544677734375 6643.8662109375 137.5883331298828 7642.880859375 146.04379272460938 4628.345703125 149.05628967285156 5278.67041015625 155.32916259765625 4443.77880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677407 PEPMASS=164.071548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677407 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677407 SCANS=861 55.35798263549805 7479.05859375 55.36057662963867 12860.287109375 55.363365173339844 6834.86083984375 55.36955642700195 19701.734375 55.37227249145508 31977.02734375 55.37507629394531 18871.705078125 55.37989807128906 15481.064453125 55.383670806884766 28843.146484375 55.38673782348633 13631.47265625 55.388885498046875 11979.326171875 55.39130401611328 18337.38671875 55.395931243896484 25304.646484375 55.398277282714844 26922.8515625 55.40119552612305 19628.537109375 55.4037971496582 9396.6728515625 55.40613555908203 14524.08984375 55.409114837646484 15150.5751953125 55.411476135253906 19134.625 55.416202545166016 20827.470703125 55.421566009521484 19857.66015625 55.42549133300781 5324.8984375 55.4281005859375 12693.4970703125 55.43107986450195 17665.51171875 55.434410095214844 12471.2158203125 55.437984466552734 9399.015625 55.44081115722656 4815.20947265625 55.442684173583984 15117.931640625 55.447452545166016 14205.9921875 55.44942092895508 11430.45703125 55.454612731933594 11725.83984375 55.45942306518555 12901.2490234375 55.46174240112305 6985.36279296875 55.46645736694336 10044.3369140625 55.471397399902344 9837.2666015625 55.47849655151367 6933.6572265625 55.483028411865234 6299.53857421875 55.48576736450195 5026.82080078125 57.52889633178711 5322.70556640625 58.64255142211914 4758.96142578125 61.58743667602539 5536.7763671875 62.48384094238281 4693.201171875 65.28819274902344 5688.3642578125 67.63911437988281 4219.72021484375 70.83228302001953 4942.04638671875 71.11087036132812 4693.0234375 71.1129150390625 5367.400390625 71.11698913574219 13739.3154296875 71.1207046508789 15517.5966796875 71.12799835205078 11433.5205078125 71.13392639160156 22701.30859375 71.13775634765625 16656.30859375 71.14598083496094 13168.705078125 71.15153503417969 13757.7587890625 71.15555572509766 17783.962890625 71.16417694091797 8756.05859375 71.17086791992188 17245.107421875 71.1806640625 12889.400390625 71.18514251708984 4458.71044921875 71.1893081665039 13618.8212890625 71.19783782958984 8430.09375 71.20188903808594 8305.9306640625 71.20856475830078 10716.607421875 71.21438598632812 9033.15625 71.2187728881836 8147.88427734375 71.22634887695312 9597.7734375 71.24388885498047 7134.1171875 77.5792007446289 6407.01171875 85.2999267578125 15582.2890625 94.68505859375 8382.5947265625 94.69879150390625 9713.2958984375 94.70436096191406 11887.265625 94.71058654785156 12136.6484375 94.71781158447266 9742.4208984375 94.72623443603516 11341.37109375 94.73246765136719 6127.0048828125 94.74203491210938 8861.12109375 94.7555160522461 11538.3515625 94.7839584350586 10763.587890625 94.78968811035156 6323.23876953125 94.79702758789062 7730.3388671875 94.81178283691406 7342.0869140625 94.81441497802734 7067.10302734375 94.82361602783203 8543.7333984375 94.838134765625 5070.80810546875 96.97063446044922 5523.87109375 109.80611419677734 4983.87548828125 116.03668975830078 5917.44384765625 119.025146484375 5069.357421875 132.262451171875 12380.49609375 132.2727508544922 8848.0439453125 132.2988739013672 6215.2353515625 132.3222198486328 7850.55029296875 132.33071899414062 8095.25244140625 132.34425354003906 8331.6630859375 132.3597412109375 7740.470703125 132.404052734375 7740.67919921875 132.44622802734375 7304.857421875 137.69729614257812 6093.595703125 142.50877380371094 4453.423828125 142.51223754882812 4487.23046875 148.97573852539062 4752.71240234375 154.56504821777344 4781.3486328125 169.16505432128906 5923.880859375 173.46981811523438 4932.19677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677408 PEPMASS=164.071411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677408 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677408 SCANS=941 55.393028259277344 7341.65478515625 55.39868927001953 7643.51806640625 55.40181350708008 8133.50244140625 55.40516662597656 23673.134765625 55.407920837402344 22259.822265625 55.411842346191406 12277.6103515625 55.41720962524414 30996.732421875 55.42009353637695 28598.23046875 55.42324447631836 32771.328125 55.426692962646484 12853.302734375 55.428985595703125 9445.8798828125 55.430442810058594 10674.470703125 55.4325065612793 13054.482421875 55.43496322631836 26349.78515625 55.4381103515625 25156.076171875 55.44120407104492 23959.36328125 55.446434020996094 11615.7275390625 55.44898986816406 13180.3203125 55.4505500793457 11614.1953125 55.454444885253906 16467.3046875 55.46237564086914 22076.916015625 55.467132568359375 9422.34765625 55.46986389160156 10883.681640625 55.47401809692383 21635.76953125 55.479427337646484 8565.3798828125 55.48196029663086 16772.375 55.485530853271484 11903.271484375 55.493927001953125 12768.0693359375 55.49724578857422 8567.8740234375 55.499759674072266 7445.9580078125 55.506019592285156 11777.7255859375 55.5091667175293 7466.19091796875 55.51801300048828 6334.80224609375 55.53009796142578 7832.4951171875 60.70094299316406 4328.69580078125 65.83576202392578 4902.328125 71.15863800048828 7056.990234375 71.16319274902344 15819.0966796875 71.17613983154297 11507.0390625 71.18074035644531 28027.087890625 71.18992614746094 12316.19921875 71.19452667236328 6221.2392578125 71.19856262207031 15701.662109375 71.20231628417969 16652.537109375 71.2117691040039 12747.19140625 71.21829986572266 5857.99072265625 71.2247543334961 15326.2080078125 71.2297592163086 9387.7861328125 71.24224853515625 15636.1494140625 71.24979400634766 8774.552734375 71.2534408569336 9135.4130859375 71.26020812988281 8218.1845703125 71.26699829101562 7865.4873046875 71.2706527709961 7787.20068359375 71.2877426147461 9084.2587890625 71.31478118896484 4483.66650390625 71.77288818359375 5103.23486328125 75.03730773925781 4455.6298828125 81.1395034790039 5225.49365234375 85.29057312011719 6031.421875 85.30142974853516 5270.86767578125 85.305419921875 14783.033203125 85.3190689086914 7708.85107421875 85.92526245117188 4858.6318359375 85.9718246459961 5268.0419921875 88.76927947998047 5257.33544921875 89.59737396240234 4723.29052734375 94.73348236083984 6539.72802734375 94.76158905029297 21636.44921875 94.78213500976562 10353.6552734375 94.78878021240234 12596.1962890625 94.796875 7575.3564453125 94.81112670898438 8090.966796875 94.8222427368164 8961.009765625 94.82825469970703 6237.4873046875 94.84827423095703 7168.8076171875 94.8561782836914 7588.9140625 94.87309265136719 6669.4384765625 94.88705444335938 7294.50341796875 94.9040298461914 5297.390625 110.31036376953125 4362.865234375 120.08191680908203 822836.9375 132.34197998046875 10415.7724609375 132.34803771972656 10043.833984375 132.3883819580078 14598.490234375 132.40042114257812 4573.0615234375 132.4209747314453 8418.8095703125 132.4412841796875 8085.51953125 132.45692443847656 5406.50146484375 132.46041870117188 5376.33349609375 132.50473022460938 7118.5810546875 137.39012145996094 4860.17724609375 166.60165405273438 6575.58740234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677409 PEPMASS=329.149872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677409 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677409 SCANS=945 85.29439544677734 4600.9951171875 85.30029296875 7543.9365234375 85.307373046875 15886.4306640625 88.86778259277344 4804.23876953125 94.7369384765625 6811.18017578125 94.76390075683594 18703.1796875 94.7796859741211 7970.32177734375 94.78919982910156 9218.8388671875 94.80513763427734 9675.3115234375 94.8171157836914 11161.587890625 94.85731506347656 8840.51953125 94.86380004882812 7973.75439453125 94.89124298095703 5729.94677734375 103.37047576904297 4369.02294921875 103.96305084228516 4618.70751953125 132.34469604492188 11878.5029296875 132.35572814941406 8510.2119140625 132.37716674804688 5972.86767578125 132.38731384277344 9912.826171875 132.40342712402344 7984.376953125 132.41140747070312 8459.42578125 132.43197631835938 7035.0068359375 132.46603393554688 10483.0888671875 132.50991821289062 7837.8525390625 137.6944122314453 6869.61572265625 141.76736450195312 4692.48388671875 143.84548950195312 5022.71142578125 143.85092163085938 4366.7412109375 160.17910766601562 6068.7783203125 166.61077880859375 5986.79638671875 170.98385620117188 5397.3037109375 190.98446655273438 7170.85400390625 191.02870178222656 11027.6533203125 191.10519409179688 57262.796875 191.16998291015625 11459.642578125 191.23365783691406 6507.67431640625 191.28414916992188 6533.34814453125 192.2344512939453 7133.85009765625 197.67515563964844 7895.8798828125 197.696044921875 14459.609375 197.7355194091797 7859.25634765625 197.77325439453125 13355.9453125 197.83021545410156 5216.26220703125 197.83865356445312 5583.154296875 197.8623504638672 6633.51953125 197.8983917236328 10272.3876953125 197.95082092285156 8423.177734375 197.97833251953125 10013.486328125 198.99436950683594 10165.1611328125 199.80123901367188 9092.05859375 203.31687927246094 5272.83154296875 205.69143676757812 7437.73046875 225.3058624267578 4388.5126953125 231.27459716796875 4912.3876953125 234.43299865722656 5351.39697265625 237.39341735839844 4820.31396484375 260.2999572753906 5827.00537109375 260.3240051269531 6187.103515625 271.08111572265625 14258.9736328125 281.2039489746094 5358.54248046875 283.8630065917969 20452.205078125 283.958251953125 5238.02197265625 287.9218444824219 5964.10986328125 295.08740234375 5587.4140625 295.4333801269531 5202.2158203125 326.75250244140625 6603.51611328125 326.90667724609375 12588.2451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677410 PEPMASS=164.071518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677410 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677410 SCANS=853 55.38719177246094 11364.0126953125 55.39008712768555 11476.38671875 55.392906188964844 11123.05859375 55.399391174316406 23854.220703125 55.40184020996094 27717.431640625 55.407779693603516 22141.861328125 55.4117546081543 29678.701171875 55.41422653198242 20746.23046875 55.417537689208984 11276.6201171875 55.42000198364258 23766.833984375 55.423458099365234 8181.234375 55.4277229309082 34428.5546875 55.43382263183594 8200.482421875 55.435462951660156 10591.251953125 55.43800735473633 6316.5771484375 55.44306564331055 11297.470703125 55.44759750366211 17391.99609375 55.45140838623047 17094.86328125 55.455108642578125 15245.853515625 55.45981979370117 14493.5341796875 55.463104248046875 19471.73828125 55.46757507324219 11127.5009765625 55.47456741333008 16019.4453125 55.47997283935547 12741.07421875 55.48638916015625 15456.78515625 55.49222183227539 12173.1376953125 55.49810028076172 10128.3447265625 55.50419235229492 6300.80859375 55.51000213623047 5622.14794921875 55.51902389526367 5110.693359375 55.52225112915039 7052.82470703125 58.50334548950195 4894.08447265625 66.30313110351562 4754.32080078125 66.92784881591797 5143.07275390625 67.58373260498047 4985.91162109375 69.73175811767578 4711.62890625 71.15140533447266 7655.87939453125 71.15467834472656 13784.453125 71.15899658203125 15478.623046875 71.16439056396484 8019.5634765625 71.17222595214844 17501.58984375 71.17761993408203 12519.4599609375 71.18159484863281 13030.4482421875 71.19277954101562 18324.58984375 71.20423126220703 9760.263671875 71.20911407470703 8900.8818359375 71.21585845947266 8440.423828125 71.22164916992188 9303.884765625 71.22775268554688 15270.7021484375 71.2336654663086 10012.8408203125 71.24401092529297 11202.236328125 71.2472915649414 5993.080078125 71.25154876708984 9003.7880859375 71.2613296508789 6159.017578125 71.26518249511719 6477.9130859375 71.2689208984375 7778.5400390625 73.49565124511719 4753.82861328125 85.28105163574219 4386.32373046875 85.29476165771484 11845.7041015625 85.29826354980469 5797.1669921875 85.30596160888672 6015.0908203125 88.43537139892578 7132.34765625 89.54533386230469 5712.11865234375 93.1784439086914 4791.939453125 94.7231674194336 6548.92236328125 94.73043823242188 8536.4853515625 94.73804473876953 6642.1171875 94.74951934814453 15450.125 94.75762176513672 12556.8798828125 94.76890563964844 11419.0498046875 94.77496337890625 7785.27734375 94.7809066772461 5211.76953125 94.79876708984375 8274.3017578125 94.8054428100586 7880.89306640625 94.81212615966797 6067.31982421875 94.82243347167969 8714.35546875 94.83916473388672 11915.1484375 94.84563446044922 9752.6884765625 94.8656997680664 8518.1181640625 94.89299011230469 5998.47705078125 97.3320541381836 4792.61669921875 99.03679656982422 4629.02587890625 113.10094451904297 4938.90771484375 131.20542907714844 7448.8359375 132.3267059326172 8185.3125 132.3387451171875 9003.58203125 132.35745239257812 9147.7578125 132.3815460205078 6125.85009765625 132.40370178222656 7748.787109375 132.4276885986328 9700.5341796875 132.4731903076172 6447.95068359375 146.0228271484375 4227.447265625 146.029296875 4280.93896484375 157.3030548095703 4671.2421875 173.5192413330078 7513.47802734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677411 PEPMASS=329.150177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677411 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677411 SCANS=948 85.29964447021484 7389.53173828125 85.304931640625 12587.3359375 85.309814453125 5273.68701171875 85.81394958496094 4428.6875 85.96965026855469 4361.55126953125 87.49485778808594 4951.40185546875 94.74065399169922 5560.71044921875 94.74657440185547 8891.525390625 94.77424621582031 16283.587890625 94.7812271118164 9503.3251953125 94.78511047363281 9085.5830078125 94.79106903076172 7092.77587890625 94.80467224121094 6349.21923828125 94.82467651367188 14193.7880859375 94.83888244628906 8123.4892578125 94.86652374267578 6674.45166015625 94.87345886230469 5369.482421875 94.88311004638672 6194.16943359375 94.89281463623047 6441.93505859375 94.9013442993164 7342.7978515625 94.94453430175781 4874.466796875 105.8676528930664 4986.2353515625 132.35792541503906 10730.2138671875 132.3672637939453 8400.1533203125 132.40200805664062 6575.62890625 132.42295837402344 8576.7001953125 132.44351196289062 7106.51708984375 132.45745849609375 6491.822265625 132.4678497314453 6963.55712890625 132.4955596923828 6773.33056640625 164.0721893310547 9345.3212890625 173.49740600585938 6456.6943359375 189.78729248046875 5128.654296875 190.9728546142578 6069.783203125 190.9901123046875 6840.6865234375 191.0342559814453 11124.4296875 191.0472869873047 10893.2587890625 191.10914611816406 53771.65625 191.18789672851562 10447.7109375 191.2234649658203 6854.45458984375 191.35203552246094 5509.77099609375 192.24342346191406 9711.7626953125 197.6962432861328 11254.0146484375 197.71450805664062 11433.3359375 197.77603149414062 4929.4072265625 197.79519653320312 12997.5947265625 197.81593322753906 9419.41015625 197.85511779785156 9154.3642578125 197.88169860839844 11643.12109375 197.90611267089844 8278.662109375 197.96434020996094 6141.96484375 197.99533081054688 8059.34375 198.9818115234375 6687.45947265625 199.78781127929688 9086.5537109375 229.8561553955078 4803.44384765625 238.267333984375 6435.33544921875 260.3055419921875 8985.6162109375 271.09228515625 15621.0263671875 275.22686767578125 5110.25341796875 279.12506103515625 4862.8720703125 281.2713623046875 7282.544921875 281.8244934082031 6414.57177734375 282.0920715332031 6384.2060546875 283.86346435546875 19775.349609375 283.96075439453125 5601.34326171875 326.8132019042969 6606.5888671875 326.9389953613281 9487.5302734375 327.14532470703125 8260.9111328125 339.9893493652344 9624.9150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677412 PEPMASS=164.072083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677412 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677412 SCANS=1010 56.437164306640625 12897.0498046875 56.44063186645508 9101.69921875 56.449424743652344 26834.349609375 56.45303726196289 12413.9375 56.45635223388672 13298.5166015625 56.46049880981445 32006.330078125 56.464752197265625 6860.4365234375 56.46613311767578 9400.4580078125 56.468563079833984 28235.166015625 56.470829010009766 11714.92578125 56.476112365722656 30505.341796875 56.47932052612305 18408.861328125 56.48430633544922 9400.345703125 56.487266540527344 12286.2978515625 56.4925651550293 7786.9150390625 56.49604415893555 13540.8681640625 56.500099182128906 19016.609375 56.5048942565918 16456.92578125 56.50876998901367 8671.33984375 56.51228713989258 16808.013671875 56.517818450927734 12326.240234375 56.52113723754883 8931.5703125 56.524288177490234 14897.5595703125 56.53040313720703 11342.5185546875 56.5335807800293 6224.3173828125 56.53681564331055 8723.849609375 56.542816162109375 12001.3798828125 56.5484733581543 8734.9033203125 56.55511474609375 8621.9736328125 56.561031341552734 5217.923828125 56.57337951660156 5752.00341796875 67.29612731933594 4658.7451171875 69.48129272460938 5508.611328125 72.48331451416016 5387.92041015625 72.48653411865234 4311.97119140625 72.49609375 5269.78955078125 72.50080108642578 12661.244140625 72.50545501708984 9563.3251953125 72.51437377929688 6530.05712890625 72.51821899414062 25750.958984375 72.52474975585938 10119.681640625 72.5308609008789 13397.5859375 72.5354232788086 9814.4580078125 72.53926086425781 14493.919921875 72.55034637451172 10030.1513671875 72.55638885498047 15327.314453125 72.56338500976562 7906.25048828125 72.56744384765625 10105.078125 72.57437896728516 14855.1728515625 72.5781021118164 4995.1982421875 72.58203887939453 9000.919921875 72.5919418334961 7952.03857421875 72.60037994384766 12097.59375 72.61502075195312 5220.1875 72.61827850341797 9920.4892578125 73.87031555175781 5374.9990234375 85.1439208984375 8723.9990234375 85.15758514404297 18746.408203125 88.57383728027344 5823.47119140625 96.52740478515625 5941.4072265625 96.54364013671875 12699.9189453125 96.5614013671875 15487.3671875 96.56825256347656 10986.5146484375 96.58378601074219 5465.255859375 96.59058380126953 6714.10009765625 96.60069274902344 10663.703125 96.62954711914062 9769.6669921875 96.63353729248047 11046.1689453125 96.64288330078125 5491.47021484375 96.66284942626953 10853.3603515625 96.66950225830078 5944.4775390625 96.67733001708984 4817.1826171875 96.68312072753906 5231.68896484375 98.54325866699219 5389.96044921875 120.08230590820312 1166760.5 131.27101135253906 9989.876953125 134.8264923095703 5716.9609375 134.83753967285156 11634.189453125 134.861328125 9411.6220703125 134.8725128173828 8382.83984375 134.89793395996094 5947.404296875 134.9066925048828 8437.2275390625 134.92938232421875 9085.6337890625 134.97976684570312 8822.791015625 135.02346801757812 6610.5966796875 157.4659423828125 7362.65380859375 157.6451416015625 5777.38916015625 166.19552612304688 9341.419921875 168.39047241210938 4821.48583984375 170.72738647460938 5187.037109375 173.60777282714844 5544.45703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677413 PEPMASS=164.072052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677413 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677413 SCANS=1011 55.048709869384766 4443.29931640625 55.27557373046875 4473.8115234375 56.445343017578125 5455.884765625 56.45048522949219 6982.94970703125 56.45767593383789 8329.970703125 56.462242126464844 11047.74609375 56.467403411865234 13613.0185546875 56.471031188964844 19476.111328125 56.47447204589844 25066.681640625 56.47944641113281 23117.900390625 56.48350143432617 27523.015625 56.48689651489258 21776.61328125 56.4896354675293 21513.306640625 56.4981803894043 25405.26953125 56.50166320800781 12880.8994140625 56.50682067871094 24465.056640625 56.510475158691406 8303.0205078125 56.51514434814453 7275.11962890625 56.518062591552734 7562.833984375 56.51961135864258 7846.703125 56.52279281616211 16697.029296875 56.5275764465332 8239.8662109375 56.530208587646484 8812.548828125 56.5340690612793 19037.6328125 56.53804397583008 9901.8212890625 56.543128967285156 13630.3046875 56.546043395996094 18675.298828125 56.550174713134766 10179.451171875 56.55534362792969 10212.8955078125 56.558380126953125 15627.2666015625 56.56220245361328 7488.72509765625 56.56748580932617 8717.3759765625 56.56999969482422 9088.140625 56.57469177246094 6020.45166015625 60.756492614746094 4529.31689453125 62.382633209228516 4585.1611328125 65.18579864501953 5220.416015625 72.52810668945312 8872.0068359375 72.53251647949219 12479.755859375 72.53543853759766 11295.1171875 72.54006958007812 10303.484375 72.5462417602539 18043.1015625 72.55054473876953 12919.115234375 72.5544662475586 19943.421875 72.56365966796875 10597.4033203125 72.56822967529297 11217.6884765625 72.57347106933594 9729.5107421875 72.5780029296875 13423.1787109375 72.58079528808594 10852.345703125 72.5851058959961 9315.392578125 72.59166717529297 10134.26953125 72.60273742675781 10884.556640625 72.60541534423828 10056.263671875 72.61089324951172 6759.10400390625 72.6149673461914 7003.71435546875 72.61968231201172 9142.177734375 72.6235122680664 8972.87890625 72.63206481933594 12482.04296875 72.64140319824219 7790.18408203125 72.65106201171875 7245.8681640625 73.782470703125 5289.1201171875 76.14070892333984 4809.2822265625 77.79686737060547 4689.57666015625 85.146484375 17682.748046875 85.1513442993164 4584.5966796875 85.15975952148438 7496.8037109375 87.2718505859375 5226.73046875 89.35543823242188 4656.44189453125 94.53353118896484 4391.22412109375 96.56404113769531 10758.0537109375 96.5743408203125 8130.4169921875 96.59062194824219 17474.203125 96.60327911376953 5691.08642578125 96.61270904541016 6401.45166015625 96.62722778320312 7684.02099609375 96.63851928710938 7356.7861328125 96.64994049072266 6970.849609375 96.67008209228516 8294.2666015625 96.67840576171875 7962.33984375 96.68604278564453 5924.3837890625 96.69868469238281 6682.36474609375 96.70744323730469 4347.8720703125 96.71149444580078 5082.71337890625 99.19434356689453 4994.17578125 101.18460083007812 4474.58935546875 102.05101776123047 4395.33837890625 102.05441284179688 4407.42578125 117.48927307128906 5144.52978515625 120.07280731201172 5919.615234375 120.08224487304688 1540775.875 129.0165557861328 4917.611328125 131.27182006835938 8802.8623046875 134.88575744628906 7407.8193359375 134.8987274169922 13237.6396484375 134.91629028320312 9206.5673828125 134.93016052246094 7459.30712890625 134.94320678710938 8697.798828125 134.99652099609375 6257.88134765625 135.02772521972656 5657.14013671875 135.04263305664062 5694.96728515625 144.00619506835938 4647.6142578125 144.0137481689453 4616.3310546875 146.22573852539062 4240.4267578125 154.5734100341797 4658.48046875 157.46649169921875 8703.97265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677414 PEPMASS=164.072098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_4567_Tetrahydro_1H_indole_2_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=4567_Tetrahydro_1H_indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1CCC2=C(C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12) INCHIAUX=NYZDHGPFNPXPCM-UHFFFAOYSA-N PUBMED=773806.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677414 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677414 SCANS=1019 56.376583099365234 15861.7138671875 56.37908172607422 15987.486328125 56.38283920288086 13903.5908203125 56.386192321777344 12468.9326171875 56.38859176635742 25634.650390625 56.39072036743164 20006.810546875 56.39413833618164 26958.9765625 56.399627685546875 16370.048828125 56.40349578857422 17035.08984375 56.406044006347656 14085.3876953125 56.41029357910156 20835.779296875 56.413673400878906 32259.333984375 56.4186897277832 14197.4541015625 56.42333984375 9978.5498046875 56.4289665222168 17850.255859375 56.43496322631836 13032.248046875 56.437984466552734 15989.5634765625 56.441688537597656 9763.349609375 56.44300842285156 10821.80859375 56.4457893371582 9498.1240234375 56.45067596435547 9499.96484375 56.452980041503906 9508.5810546875 56.45588302612305 12843.419921875 56.457763671875 12917.8291015625 56.460960388183594 5624.29736328125 56.46311569213867 6421.27099609375 56.465145111083984 7920.5400390625 56.46979904174805 15081.6875 56.4729118347168 5608.33203125 56.4820671081543 11630.7529296875 56.485382080078125 5855.833984375 56.494319915771484 7375.48486328125 56.505226135253906 4843.408203125 59.21427536010742 4803.564453125 60.2719612121582 5688.52294921875 62.672332763671875 4491.279296875 64.8160171508789 4314.95947265625 72.40926361083984 9233.279296875 72.4149169921875 8569.173828125 72.4233627319336 8722.8935546875 72.4264907836914 18066.08203125 72.43242645263672 19548.484375 72.44114685058594 7886.439453125 72.44434356689453 12163.078125 72.44762420654297 6065.69580078125 72.45465087890625 16425.447265625 72.45783233642578 11348.7724609375 72.46330261230469 11067.125 72.4670639038086 10265.3076171875 72.47254943847656 9918.369140625 72.48413848876953 10912.6806640625 72.49085998535156 12559.6357421875 72.4985122680664 10311.0224609375 72.5028076171875 8061.19482421875 72.50774383544922 8957.74609375 72.51661682128906 8467.564453125 72.52091979980469 11879.322265625 72.5344009399414 7453.62060546875 72.53939819335938 5190.7197265625 83.4747543334961 5633.47119140625 84.13681030273438 4418.5908203125 85.15383911132812 16881.228515625 85.1754150390625 5648.28466796875 87.4319839477539 5256.41845703125 88.14020538330078 5144.9306640625 88.14302825927734 4791.8671875 92.0511245727539 5496.38916015625 96.14861297607422 5202.4892578125 96.41864013671875 14247.615234375 96.42743682861328 10949.7294921875 96.44644927978516 12318.609375 96.45660400390625 10431.7001953125 96.4614486694336 7901.41650390625 96.47596740722656 12276.220703125 96.48873138427734 7563.27783203125 96.5021743774414 4792.42578125 96.50680541992188 6443.46630859375 96.51663970947266 6579.4892578125 96.52934265136719 9979.8662109375 96.54476928710938 7333.52197265625 96.5662612915039 4447.15966796875 96.58409881591797 5807.84619140625 96.59192657470703 5000.08544921875 120.08226013183594 2349581.0 127.02410888671875 6048.27099609375 131.27252197265625 11318.2724609375 134.67486572265625 9826.958984375 134.70455932617188 10758.7900390625 134.71524047851562 10454.3916015625 134.73910522460938 6183.82861328125 134.751220703125 8893.4169921875 134.76722717285156 8638.1083984375 134.77886962890625 6700.7060546875 134.822265625 6943.08056640625 134.83607482910156 7436.71826171875 157.4673614501953 6509.62890625 166.21295166015625 6626.6474609375 172.61610412597656 4630.830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677415 PEPMASS=379.094025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677415 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677415 SCANS=468 93.78575134277344 5691.609375 95.78005981445312 6178.67333984375 95.78770446777344 7321.3671875 95.79926300048828 7832.83154296875 95.80917358398438 9110.734375 95.81475067138672 11913.021484375 95.82164001464844 4686.880859375 95.82817840576172 11104.03125 95.83936309814453 9725.3212890625 95.86112976074219 11947.783203125 95.87254333496094 7075.6396484375 95.88155364990234 6824.111328125 95.89798736572266 8397.5693359375 95.91099548339844 11880.939453125 95.92471313476562 6783.98486328125 95.93802642822266 7813.00244140625 95.95252990722656 6455.306640625 96.61605072021484 4674.0771484375 101.14728546142578 5354.66455078125 102.71385955810547 6056.052734375 102.72572326660156 8579.728515625 111.48089599609375 5355.02587890625 114.36080932617188 5144.435546875 131.27047729492188 10298.7880859375 133.8120880126953 8104.28271484375 133.82395935058594 7572.849609375 133.8524627685547 9726.1328125 133.86412048339844 7222.96728515625 133.87823486328125 6128.1064453125 133.88922119140625 7710.71826171875 133.9156036376953 6513.5771484375 133.92662048339844 7030.09130859375 133.9625244140625 6939.0830078125 133.9735870361328 6639.775390625 137.392333984375 6400.3271484375 145.05416870117188 9152.626953125 157.46534729003906 7218.2646484375 184.32313537597656 4981.07958984375 192.36195373535156 8577.94921875 198.38743591308594 8542.8837890625 199.16354370117188 9303.3916015625 199.8607940673828 6635.0751953125 199.8838653564453 8626.7509765625 199.9228973388672 9115.8603515625 199.94178771972656 6398.99853515625 199.96267700195312 9298.3212890625 199.990478515625 9263.09375 200.0059814453125 9723.77734375 200.05770874023438 15002.05859375 200.08560180664062 10215.732421875 200.14332580566406 10601.158203125 200.22198486328125 6022.142578125 205.2385711669922 8562.2021484375 214.32618713378906 5868.97021484375 219.97317504882812 4985.08935546875 227.8007049560547 4426.59619140625 229.00515747070312 6085.77197265625 233.31875610351562 6490.4765625 259.7530517578125 8245.9091796875 271.2599182128906 15085.6044921875 279.8149108886719 7592.2685546875 283.86505126953125 13343.5078125 291.1139831542969 153235.34375 330.52740478515625 8580.310546875 330.74163818359375 7563.85205078125 335.1039123535156 86635.078125 339.2714538574219 9912.576171875 340.8099060058594 33757.02734375 354.30035400390625 14444.4521484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677416 PEPMASS=379.093964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677416 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677416 SCANS=475 95.81637573242188 5283.4140625 95.82460021972656 5641.3017578125 95.83212280273438 10864.5634765625 95.84352111816406 14907.173828125 95.85606384277344 10774.216796875 95.87268829345703 8958.70703125 95.87557220458984 8533.513671875 95.88227844238281 11991.6494140625 95.89022827148438 12702.80859375 95.89796447753906 9054.0537109375 95.91584014892578 8507.125 95.92192840576172 6279.802734375 95.94417572021484 5199.26171875 95.95081329345703 5629.5849609375 95.96087646484375 5755.9140625 95.9697036743164 7145.28759765625 96.02235412597656 5138.001953125 115.5410385131836 5463.212890625 131.28213500976562 7895.072265625 133.80984497070312 4903.5224609375 133.8358917236328 6084.46337890625 133.8520050048828 6559.234375 133.87767028808594 8829.958984375 133.90513610839844 12968.5615234375 133.95057678222656 7838.31640625 134.01937866210938 5893.9931640625 134.05560302734375 5407.21533203125 134.88885498046875 5208.89404296875 142.00807189941406 4752.1044921875 144.24960327148438 4880.91015625 145.05419921875 7178.83740234375 157.4786834716797 7316.2080078125 192.37588500976562 7168.02392578125 192.39158630371094 5852.72705078125 198.3867950439453 5671.60791015625 199.1623077392578 11200.755859375 199.93101501464844 10788.5546875 200.0009307861328 10316.84765625 200.0204315185547 13406.7685546875 200.08761596679688 11189.1728515625 200.10641479492188 8271.3173828125 200.12387084960938 5547.322265625 200.16445922851562 6364.58740234375 200.1959686279297 5741.0908203125 200.211669921875 5889.64892578125 200.2754364013672 4985.02001953125 200.62429809570312 4850.78515625 210.9425048828125 4579.95654296875 214.34640502929688 6535.044921875 241.33441162109375 5151.2734375 259.75201416015625 8097.62255859375 271.28131103515625 10670.609375 277.2279357910156 5260.12890625 279.46966552734375 5026.8173828125 279.6226501464844 7462.77587890625 280.6536560058594 4967.03564453125 283.86322021484375 14535.322265625 291.1141662597656 179824.984375 316.16845703125 5656.42138671875 330.6500549316406 6611.10205078125 330.760009765625 7091.3408203125 335.1036682128906 92458.75 339.2654724121094 12578.3017578125 340.7778015136719 6583.95556640625 340.8291931152344 32911.8828125 340.93377685546875 7072.2890625 354.3231506347656 11142.5869140625 377.4382019042969 5561.130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677417 PEPMASS=379.09314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677417 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677417 SCANS=473 95.81758880615234 5707.705078125 95.824462890625 7901.00732421875 95.84385681152344 9355.8642578125 95.85135650634766 16703.08203125 95.86468505859375 12643.2880859375 95.87457275390625 10533.359375 95.88926696777344 8404.3173828125 95.89901733398438 5979.96875 95.90216827392578 6153.4423828125 95.91934204101562 6833.501953125 95.92640686035156 7754.8525390625 95.928955078125 6880.27587890625 95.9465560913086 6990.84130859375 95.95752716064453 5975.41845703125 95.96617889404297 4178.29248046875 95.9738998413086 10498.751953125 131.2734375 8877.705078125 133.853271484375 5604.966796875 133.8656005859375 13409.1650390625 133.87750244140625 6865.7021484375 133.8889617919922 8898.0146484375 133.91180419921875 8923.42578125 133.94969177246094 7634.515625 133.96463012695312 8162.693359375 133.97860717773438 7403.49658203125 134.01075744628906 6223.34814453125 145.86297607421875 5272.95556640625 151.8950653076172 4967.21826171875 155.26783752441406 4856.748046875 157.46697998046875 7062.537109375 166.2355194091797 6574.251953125 192.36473083496094 8122.0068359375 199.15281677246094 10817.84765625 199.95416259765625 7973.19287109375 199.97227478027344 9606.572265625 200.0030975341797 13225.7744140625 200.0308380126953 10369.2119140625 200.1033477783203 6510.9345703125 200.1310577392578 11469.65234375 200.15838623046875 6595.58642578125 200.21409606933594 9390.3173828125 205.22833251953125 9798.513671875 215.65603637695312 5216.4326171875 259.7432861328125 9200.3056640625 271.2647705078125 13746.3671875 279.3945007324219 5348.0224609375 281.07989501953125 5111.7138671875 283.8616943359375 15593.8818359375 291.1141052246094 191564.34375 317.0886535644531 6868.1552734375 330.5250549316406 7877.916015625 330.686767578125 5752.24755859375 330.86431884765625 5358.1865234375 335.10430908203125 82628.0625 339.2539978027344 15821.3369140625 340.8354187011719 38767.703125 354.30169677734375 13121.25 END IONS BEGIN IONS TITLE=CCMSLIB00006677418 PEPMASS=379.093872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677418 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677418 SCANS=602 95.79004669189453 5817.27880859375 95.79451751708984 4718.24755859375 95.80339813232422 15921.2763671875 95.81879425048828 14156.0576171875 95.8239517211914 6102.56298828125 95.83008575439453 13126.8203125 95.83708190917969 8973.580078125 95.85066223144531 9771.7060546875 95.87297058105469 8762.7802734375 95.87873077392578 6901.92236328125 95.8898696899414 6995.03125 95.90193176269531 11654.005859375 95.91586303710938 8166.87451171875 95.93728637695312 7907.07470703125 95.95671844482422 4917.978515625 95.97122192382812 5253.40673828125 99.38878631591797 5157.3427734375 104.81680297851562 4460.51123046875 115.67444610595703 4951.56201171875 120.70513916015625 5113.666015625 125.97151184082031 5988.4423828125 131.2338409423828 7294.7724609375 133.78463745117188 5880.2939453125 133.79757690429688 11734.498046875 133.80712890625 9027.0166015625 133.82235717773438 4689.94189453125 133.8286590576172 6379.68701171875 133.8411865234375 7993.4091796875 133.87646484375 10676.9912109375 133.90093994140625 7144.67578125 133.91412353515625 6320.630859375 133.91885375976562 7097.74462890625 137.66221618652344 5784.1611328125 148.13937377929688 6640.34326171875 166.5719451904297 8486.748046875 192.30738830566406 6635.248046875 198.68006896972656 7317.0517578125 199.46688842773438 11627.18359375 199.86529541015625 11434.859375 199.90240478515625 8182.7998046875 199.92996215820312 6410.93017578125 199.94419860839844 9536.087890625 199.97061157226562 8932.7109375 199.98793029785156 12938.771484375 200.03793334960938 13566.6044921875 200.0670928955078 8370.3134765625 200.1212158203125 8012.98193359375 200.16757202148438 5976.240234375 205.64404296875 6905.0048828125 210.87686157226562 4679.87744140625 217.94236755371094 5213.90283203125 218.32418823242188 5000.05029296875 237.6845703125 6026.64501953125 260.2670593261719 9794.0732421875 271.18109130859375 14009.8642578125 278.4930725097656 5710.4794921875 283.8634338378906 19472.365234375 291.1139221191406 174147.734375 330.5028381347656 6232.04150390625 330.5532531738281 7034.33984375 330.710205078125 6107.70947265625 335.1034240722656 451028.65625 339.94354248046875 9249.1767578125 340.6785888671875 35003.359375 340.7227783203125 6233.11181640625 354.1969909667969 13722.4306640625 361.0814208984375 13247.7197265625 379.5113830566406 5123.078125 383.5828552246094 4991.44482421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677419 PEPMASS=379.093811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677419 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677419 SCANS=460 90.38819122314453 4847.58349609375 91.96890258789062 5259.7548828125 95.68692779541016 5779.37060546875 95.69392395019531 8778.576171875 95.71903991699219 15058.27734375 95.73285675048828 15523.4990234375 95.760498046875 10557.6328125 95.7711181640625 11885.0078125 95.78887176513672 9737.0888671875 95.8183822631836 7289.7353515625 95.8246078491211 10811.2861328125 95.8452377319336 9030.994140625 95.85110473632812 6139.35693359375 95.8593978881836 5953.41259765625 95.90562438964844 5851.0869140625 101.18755340576172 4354.41015625 113.3631362915039 4787.34033203125 131.25079345703125 7587.02294921875 133.68075561523438 10235.2353515625 133.69036865234375 5823.58251953125 133.72654724121094 5985.1826171875 133.7378692626953 8929.1396484375 133.74717712402344 10040.2890625 133.76901245117188 5396.71875 133.79872131347656 5860.93115234375 133.81997680664062 6385.01416015625 137.67477416992188 6273.31494140625 145.05349731445312 30675.3984375 146.06143188476562 17003.599609375 166.58494567871094 8395.16015625 192.3329315185547 6123.70263671875 198.7006072998047 7767.64013671875 199.4778594970703 9658.30078125 199.6912841796875 14713.15234375 199.72467041015625 7983.658203125 199.77447509765625 14487.1806640625 199.83480834960938 8311.6962890625 199.859130859375 8624.544921875 199.88925170898438 9102.158203125 199.9470672607422 9566.345703125 199.97088623046875 10779.0068359375 200.030517578125 6153.0576171875 205.66131591796875 8339.9677734375 211.21109008789062 5233.8525390625 217.40341186523438 5260.76025390625 241.8047332763672 5981.90869140625 260.28851318359375 8766.7109375 271.21759033203125 14247.5029296875 273.60784912109375 6702.103515625 276.0028381347656 4893.63916015625 279.4012451171875 4973.0732421875 279.4720764160156 5120.2255859375 283.8617248535156 13379.4892578125 291.1139221191406 752167.25 293.42901611328125 5188.94970703125 317.09332275390625 24290.91796875 330.0390625 5164.775390625 330.087158203125 6669.32421875 330.2076721191406 6226.0771484375 330.22711181640625 6444.2451171875 330.42510986328125 6002.853515625 335.1036071777344 433446.125 339.9698181152344 15454.5712890625 340.5176696777344 5938.1689453125 340.6310119628906 35446.5859375 354.2402648925781 13866.1533203125 361.0812683105469 26576.15234375 383.3953552246094 5235.56005859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677420 PEPMASS=379.093903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_3_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_3_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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)/p-1 INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-M PUBMED=3772821.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677420 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677420 SCANS=763 92.23033142089844 4625.81689453125 95.67707824707031 4940.94140625 95.77413177490234 6079.78271484375 95.77752685546875 6670.982421875 95.80062866210938 15920.5419921875 95.80530548095703 15557.1494140625 95.82135009765625 12013.328125 95.84637451171875 6223.59765625 95.86032104492188 11930.9384765625 95.87846374511719 5375.84765625 95.8872299194336 3765.95458984375 95.89048767089844 4265.52587890625 95.90702056884766 6876.7353515625 95.94703674316406 7036.5859375 102.71073913574219 4556.63427734375 127.5322265625 5091.23046875 131.22415161132812 7261.4619140625 133.75656127929688 7347.359375 133.76475524902344 6311.04443359375 133.80029296875 9515.837890625 133.81044006347656 7026.82470703125 133.83448791503906 8927.673828125 133.8444366455078 8735.8818359375 133.85816955566406 5640.912109375 133.86819458007812 8759.1845703125 133.89169311523438 7322.21728515625 133.9218292236328 8867.578125 133.9317626953125 5958.396484375 133.96749877929688 8739.8984375 134.01170349121094 5795.4814453125 144.0454864501953 51753.81640625 146.06134033203125 36756.296875 149.54966735839844 4618.90673828125 160.0404052734375 11318.490234375 166.00765991210938 4470.71337890625 166.5879364013672 8711.015625 175.06631469726562 5404.671875 190.0509490966797 103068.8203125 192.29393005371094 9795.7021484375 198.70884704589844 7698.005859375 199.48727416992188 10798.54296875 199.86924743652344 14811.875 199.90960693359375 11039.732421875 199.9544219970703 12919.4091796875 199.99363708496094 4542.1162109375 200.01634216308594 8465.787109375 200.05020141601562 5417.3232421875 200.07176208496094 11002.291015625 200.15357971191406 10071.443359375 200.21514892578125 4291.66552734375 205.662841796875 9133.123046875 212.75062561035156 5449.05615234375 213.98614501953125 6037.32958984375 242.91790771484375 5394.5361328125 260.2952575683594 11428.232421875 271.1651306152344 14778.6142578125 272.8412170410156 5373.951171875 273.6111755371094 9785.8720703125 277.7191467285156 5084.599609375 277.8902587890625 5835.7255859375 280.7530822753906 5884.09033203125 283.8636779785156 14022.3271484375 291.11370849609375 226192.5625 330.5187683105469 6562.24951171875 330.6390075683594 5311.28857421875 330.7751770019531 6675.18994140625 335.1031494140625 119780.21875 339.97528076171875 11011.6630859375 340.640380859375 34689.4296875 354.1740417480469 17156.619140625 361.08258056640625 204297.546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677421 PEPMASS=219.077682 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677421 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677421 SCANS=186 55.90191650390625 7308.474609375 55.90614700317383 10510.6015625 55.909759521484375 18936.9921875 55.913753509521484 19536.716796875 55.91828536987305 16725.921875 55.92193603515625 33124.875 55.92550277709961 16846.7578125 55.92729187011719 20604.232421875 55.9305534362793 10469.7392578125 55.93558120727539 28644.275390625 55.93885803222656 26862.404296875 55.941104888916016 8383.248046875 55.94387435913086 11912.3076171875 55.94502258300781 12208.4052734375 55.94929504394531 20991.666015625 55.951942443847656 21320.806640625 55.954769134521484 17854.09765625 55.95823287963867 7981.17724609375 55.96138000488281 14984.607421875 55.96603775024414 6493.86669921875 55.96985626220703 6890.34765625 55.972354888916016 5656.40185546875 55.976165771484375 21711.208984375 55.979312896728516 10341.6630859375 55.98855209350586 24108.021484375 55.9915771484375 11355.5703125 56.000572204589844 18163.259765625 56.00361251831055 9017.1923828125 56.01291275024414 16039.9541015625 56.025001525878906 8348.06640625 56.02790069580078 8289.31640625 63.0140380859375 5213.74609375 64.48169708251953 4856.88037109375 67.46965026855469 5134.92822265625 68.13770294189453 5038.44482421875 71.28581237792969 4598.0869140625 71.7995834350586 6603.8681640625 71.80622100830078 7302.08837890625 71.81185150146484 11224.8115234375 71.81710815429688 8443.6494140625 71.82371520996094 17311.619140625 71.82830810546875 14085.689453125 71.83203887939453 11329.505859375 71.83814239501953 7791.7705078125 71.84446716308594 15834.0244140625 71.84963989257812 14027.140625 71.8560791015625 7900.02197265625 71.8576889038086 7883.86865234375 71.86365509033203 20720.529296875 71.87133026123047 8171.26953125 71.88044738769531 8331.7998046875 71.88591003417969 16199.2197265625 71.89949798583984 6514.72705078125 71.90349578857422 17276.17578125 71.9176254272461 4812.53515625 71.92092895507812 13402.1044921875 71.9352798461914 4585.65380859375 71.93851470947266 8424.9267578125 71.9561996459961 6869.85107421875 74.02501678466797 102682.15625 77.28587341308594 5834.9453125 81.10675048828125 5330.26025390625 81.54913330078125 4894.8984375 82.82036590576172 4977.6865234375 85.24919891357422 14257.66796875 89.17559051513672 5460.87841796875 95.60001373291016 5411.521484375 95.61261749267578 5819.234375 95.61537170410156 6410.61181640625 95.62271881103516 10418.234375 95.62834167480469 11281.2587890625 95.63751220703125 11618.2109375 95.6436538696289 5556.96630859375 95.64913177490234 13511.5576171875 95.65680694580078 5302.4658203125 95.6597671508789 6224.72216796875 95.66671752929688 5164.24365234375 95.6757583618164 12210.884765625 95.70301818847656 5366.30419921875 95.71067810058594 9970.443359375 95.73114776611328 6344.58154296875 95.7378158569336 9985.029296875 95.74246978759766 4087.54052734375 95.76520538330078 11242.9287109375 95.78491973876953 5274.23046875 96.11888885498047 4975.15283203125 104.69084167480469 4857.4384765625 106.5135269165039 4327.6943359375 110.61229705810547 4389.75537109375 131.2711944580078 8297.3681640625 132.0456085205078 582561.375 133.07699584960938 13363.28125 133.54258728027344 5608.119140625 133.54946899414062 7909.5283203125 133.5673828125 8703.7529296875 133.58644104003906 10654.4541015625 133.60528564453125 5661.37451171875 133.61245727539062 8354.2919921875 133.62940979003906 7240.537109375 133.6483917236328 7163.783203125 133.6773681640625 8189.9013671875 133.689453125 5581.92724609375 136.27679443359375 5515.240234375 137.49563598632812 6084.3046875 138.2349090576172 4577.04931640625 144.04554748535156 1016938.6875 146.05958557128906 7831.7470703125 147.93968200683594 5187.916015625 148.07676696777344 17764.763671875 158.06126403808594 163957.21875 166.37045288085938 7342.2509765625 172.55723571777344 5339.48876953125 173.0723114013672 13705.4990234375 174.95242309570312 5658.17333984375 175.05599975585938 5522.45361328125 175.06121826171875 5811.6337890625 175.08766174316406 833391.875 192.3609161376953 8947.76171875 196.1810302734375 5069.25390625 199.408203125 13179.7724609375 199.47535705566406 7308.62890625 199.49664306640625 11382.71484375 199.52561950683594 6677.919921875 199.54550170898438 9138.1552734375 199.55543518066406 12784.9560546875 199.58868408203125 9181.0302734375 199.6334228515625 6335.2998046875 199.6562957763672 9522.6474609375 199.6862030029297 12085.9775390625 199.70619201660156 8292.564453125 199.7401123046875 10940.8740234375 202.05111694335938 94483.5703125 202.76988220214844 4809.6865234375 205.39633178710938 5920.15576171875 211.46697998046875 5459.86328125 212.25880432128906 5678.68603515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677422 PEPMASS=439.161987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677422 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677422 SCANS=214 115.5282211303711 8463.5771484375 117.96219635009766 4583.6865234375 131.2696075439453 6068.23583984375 133.56427001953125 7304.0390625 133.57717895507812 12212.0732421875 133.6077117919922 9233.6494140625 133.64210510253906 5658.47509765625 133.65606689453125 11746.6904296875 133.67169189453125 6366.33642578125 133.7029571533203 5254.1982421875 133.7529296875 6426.85986328125 137.4878387451172 7737.49462890625 144.04542541503906 8510.462890625 175.08677673339844 5781.55712890625 190.61898803710938 5202.021484375 192.3592987060547 5440.52294921875 198.03167724609375 5096.033203125 198.6312255859375 7322.59130859375 199.4081573486328 11878.5888671875 199.50967407226562 5570.20947265625 199.53179931640625 14563.1591796875 199.5625 8201.478515625 199.61610412597656 10554.8134765625 199.63818359375 7522.859375 199.6570281982422 8867.9609375 199.69129943847656 12247.0712890625 199.75112915039062 5848.1748046875 199.8471221923828 4763.50732421875 219.07748413085938 327907.15625 234.67636108398438 5629.55859375 250.02500915527344 6030.85791015625 259.9375915527344 9400.33984375 271.2594909667969 9426.1640625 273.6126708984375 9607.5224609375 277.4499816894531 5230.53662109375 279.05499267578125 5361.8994140625 279.8567199707031 6578.77490234375 279.9359130859375 5441.7646484375 279.9586181640625 5050.919921875 280.0243225097656 4625.29150390625 283.862548828125 16633.7265625 329.7814025878906 5250.7705078125 329.97265625 10080.0458984375 339.5093688964844 14737.333984375 340.9747314453125 34488.96484375 341.08905029296875 7906.09130859375 354.2956237792969 12055.625 366.0872497558594 5631.3974609375 384.5986328125 5955.8671875 411.8446350097656 5168.67041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677423 PEPMASS=461.147797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677423 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677423 SCANS=1259 131.2707061767578 10505.8330078125 133.49075317382812 8091.826171875 133.50186157226562 7613.09228515625 133.51873779296875 8067.59033203125 133.5351104736328 9782.896484375 133.54833984375 8973.83984375 133.5596160888672 7993.27197265625 133.58189392089844 7622.025390625 133.61224365234375 9599.0 133.65731811523438 6956.06201171875 150.6898651123047 5281.412109375 157.46560668945312 6401.9921875 174.3749237060547 5861.7333984375 186.47125244140625 5385.404296875 198.63095092773438 10127.431640625 199.40634155273438 23113.900390625 199.43348693847656 6041.7890625 199.44496154785156 5694.2236328125 199.49314880371094 13108.796875 199.51727294921875 7554.0419921875 199.5891876220703 6694.818359375 199.61068725585938 14204.625 199.66830444335938 7982.87109375 199.69036865234375 8207.6884765625 199.77464294433594 6050.18359375 205.3914337158203 7896.8701171875 205.4162139892578 6666.408203125 216.74917602539062 5125.39990234375 257.9332580566406 4608.45947265625 259.9465026855469 9298.33203125 262.60516357421875 6022.416015625 271.2586669921875 15369.2978515625 279.799072265625 5429.31005859375 280.01470947265625 6575.14111328125 283.8647155761719 13023.49609375 329.7549743652344 8728.3037109375 329.7920227050781 7801.65966796875 329.9610290527344 6341.37158203125 332.6657409667969 5090.7265625 339.52239990234375 9269.8671875 341.09332275390625 32930.44921875 341.1300354003906 6007.05810546875 345.7894592285156 6120.296875 354.29931640625 18957.064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677424 PEPMASS=219.077576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677424 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677424 SCANS=188 55.89619064331055 6702.52587890625 55.899295806884766 9120.37109375 55.90243911743164 10550.8115234375 55.9083137512207 17623.9609375 55.911048889160156 18292.427734375 55.91411590576172 24582.80078125 55.918601989746094 21207.537109375 55.920860290527344 22992.275390625 55.92680740356445 28522.119140625 55.9299201965332 23554.322265625 55.93601989746094 45489.83203125 55.9389762878418 14790.3388671875 55.949195861816406 16981.068359375 55.95572280883789 8664.9697265625 55.9607048034668 30220.560546875 55.97248840332031 25352.02734375 55.980224609375 8291.9873046875 55.98312759399414 17081.845703125 55.98865509033203 8127.0146484375 55.99181365966797 7634.9052734375 55.994873046875 11914.7421875 55.9970817565918 8584.34765625 56.000736236572266 7284.18798828125 56.003623962402344 7417.12744140625 56.00703430175781 10427.3349609375 56.0095100402832 4462.14404296875 56.016361236572266 5326.310546875 56.019161224365234 8336.708984375 56.02788543701172 5347.16845703125 66.45196533203125 4783.78662109375 71.79629516601562 8236.6025390625 71.80435943603516 7130.09912109375 71.80889892578125 8698.392578125 71.81364440917969 16873.033203125 71.8242416381836 15828.3505859375 71.83203125 23460.56640625 71.83644104003906 6851.0576171875 71.84098815917969 18235.943359375 71.84516906738281 24200.4765625 71.84947967529297 9746.357421875 71.86409759521484 14070.515625 71.8808822631836 19017.802734375 71.8899917602539 5769.79150390625 71.8983383178711 14855.9873046875 71.90396118164062 7225.8994140625 71.90908813476562 6679.18310546875 71.914794921875 7586.24755859375 71.91712188720703 6639.42333984375 71.92118835449219 5312.7919921875 71.92704010009766 6984.06982421875 71.9359359741211 5093.6826171875 71.9384994506836 4324.67138671875 73.89895629882812 4814.169921875 74.02499389648438 195852.609375 75.18087768554688 4921.9677734375 85.23990631103516 13115.2158203125 95.6019515991211 8373.2216796875 95.61375427246094 7878.51806640625 95.61769104003906 8241.9638671875 95.62901306152344 17165.8203125 95.64326477050781 14959.87109375 95.64960479736328 7557.271484375 95.67716979980469 7411.63916015625 95.6845474243164 7932.54443359375 95.70458984375 10745.166015625 95.7126235961914 6518.1474609375 95.73043060302734 4798.72021484375 95.7343978881836 6011.0419921875 95.73970794677734 10266.1630859375 95.75822448730469 4483.5517578125 95.7607421875 4425.66943359375 95.76737213134766 8418.3046875 95.79025268554688 5876.85546875 102.72504425048828 6203.46142578125 111.16030883789062 4350.11083984375 115.77513122558594 5244.091796875 124.69954681396484 4274.4404296875 128.40579223632812 4856.9248046875 131.27142333984375 6979.09716796875 132.04556274414062 1157337.375 132.48887634277344 4445.71875 133.0772705078125 40623.19140625 133.537841796875 6878.775390625 133.551513671875 9271.712890625 133.56190490722656 10587.234375 133.579345703125 9732.8486328125 133.61331176757812 6680.6875 133.62330627441406 10707.4423828125 133.63555908203125 6446.0126953125 133.64724731445312 8077.5458984375 133.68450927734375 8377.7412109375 134.18890380859375 6662.10107421875 137.49310302734375 7261.4013671875 144.04551696777344 1966607.5 146.06092834472656 9973.86328125 148.0767364501953 32700.94140625 158.06121826171875 355070.9375 166.3666534423828 7422.7607421875 173.07260131835938 22999.326171875 175.02772521972656 7374.9453125 175.03253173828125 5235.6513671875 175.04127502441406 6475.666015625 175.0482177734375 7643.1875 175.0540771484375 6282.6533203125 175.06134033203125 8082.0537109375 175.0876007080078 1701552.5 175.11203002929688 10254.119140625 175.12550354003906 10829.0849609375 175.1309356689453 6761.16259765625 189.06634521484375 7287.44775390625 189.7506103515625 5046.64208984375 192.3602752685547 11980.208984375 197.12144470214844 5571.0830078125 198.62908935546875 8217.072265625 199.41183471679688 11107.9697265625 199.45777893066406 6084.87060546875 199.4806671142578 6734.43359375 199.50778198242188 12528.5 199.5358123779297 11548.705078125 199.58224487304688 13926.876953125 199.64161682128906 8931.2177734375 199.65798950195312 5679.35302734375 199.72796630859375 10935.5009765625 199.80618286132812 7040.6474609375 199.8206024169922 5160.48193359375 199.9034881591797 5692.05712890625 201.06610107421875 12805.630859375 202.05084228515625 190402.828125 205.39024353027344 7339.36328125 229.51675415039062 6334.10595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677425 PEPMASS=439.162018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677425 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677425 SCANS=218 114.15969848632812 6176.0732421875 123.00403594970703 4754.126953125 127.8718490600586 5029.92822265625 131.27188110351562 9061.37109375 133.58506774902344 11070.583984375 133.6171875 8452.6494140625 133.6336212158203 7879.01904296875 133.6586456298828 5622.10400390625 133.67515563964844 8300.0107421875 133.6856689453125 10171.66015625 133.72994995117188 8092.98388671875 133.7776641845703 4307.94677734375 137.49481201171875 5082.67138671875 166.37057495117188 6718.71142578125 171.03021240234375 4645.23876953125 192.36322021484375 11440.1396484375 198.6351776123047 10399.96484375 199.41062927246094 10616.958984375 199.52838134765625 7444.91015625 199.54359436035156 11815.46484375 199.56130981445312 6913.53759765625 199.6178436279297 15017.2412109375 199.64364624023438 7628.1533203125 199.71127319335938 17552.2421875 199.7943572998047 12063.5703125 199.9528350830078 5009.07470703125 205.39466857910156 10418.015625 207.22674560546875 4884.06640625 219.0775146484375 175660.578125 221.87464904785156 5084.79833984375 259.9512023925781 9949.3740234375 271.26068115234375 15726.048828125 278.1976318359375 7196.05322265625 280.93011474609375 5802.92431640625 281.4167175292969 6394.4716796875 283.86334228515625 19267.923828125 306.3127136230469 5931.2734375 307.6579284667969 5912.86279296875 329.8067321777344 7557.92626953125 330.1207580566406 5548.6796875 330.1623229980469 6912.73046875 339.5301208496094 13367.1396484375 340.82769775390625 7508.44873046875 340.9388122558594 33432.703125 354.2974853515625 21966.376953125 442.1900329589844 4913.580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677426 PEPMASS=461.144409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677426 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677426 SCANS=189 131.27157592773438 9731.53515625 133.54354858398438 8199.759765625 133.5556182861328 9633.9619140625 133.5906219482422 8916.4931640625 133.5969696044922 8543.166015625 133.631591796875 6944.10302734375 133.64614868164062 12138.708984375 133.6644287109375 8496.671875 133.69561767578125 6852.04541015625 137.50123596191406 6358.5810546875 144.04505920410156 5973.21826171875 145.29873657226562 5867.72509765625 146.0618133544922 10944.705078125 160.20645141601562 5524.189453125 164.95956420898438 5330.06494140625 166.37786865234375 6226.80419921875 192.3605499267578 9724.447265625 198.63050842285156 8150.98095703125 199.4134063720703 12691.0048828125 199.4649658203125 7569.9033203125 199.48165893554688 11641.904296875 199.49826049804688 11114.9150390625 199.53387451171875 8415.2998046875 199.55747985839844 13122.0693359375 199.57687377929688 6339.18310546875 199.6226348876953 9199.2890625 199.66552734375 12442.9111328125 199.68411254882812 6758.744140625 199.7452392578125 8855.3564453125 199.82958984375 7622.72216796875 199.84695434570312 7419.23583984375 205.4037322998047 6964.1474609375 205.89938354492188 6418.0546875 219.0781707763672 37468.6875 225.59304809570312 5094.05859375 241.05926513671875 866594.8125 259.96441650390625 10613.9580078125 271.2598876953125 14662.423828125 273.6101989746094 8263.0966796875 280.2796936035156 8518.125 280.5628662109375 5673.95654296875 283.8640441894531 16724.15625 329.734375 6233.416015625 329.93963623046875 7747.92333984375 329.99102783203125 5247.173828125 330.0833740234375 10365.03515625 334.2303466796875 5092.69921875 339.5459289550781 18566.64453125 340.958740234375 33788.19140625 341.0666809082031 6117.94921875 349.0157775878906 6097.5771484375 354.2984619140625 16560.7265625 462.16082763671875 8363.3388671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677427 PEPMASS=219.07782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677427 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677427 SCANS=200 56.523719787597656 7868.9033203125 56.52645492553711 8142.61328125 56.529335021972656 13981.041015625 56.533538818359375 13792.9951171875 56.53681945800781 21309.794921875 56.53762435913086 21885.029296875 56.54233932495117 18391.55859375 56.546142578125 27801.953125 56.550384521484375 27743.791015625 56.5554313659668 22174.119140625 56.55839538574219 14472.97265625 56.56110763549805 18145.021484375 56.56591796875 9081.662109375 56.569068908691406 13878.7763671875 56.57461166381836 26696.603515625 56.577545166015625 13929.2109375 56.58079147338867 9752.4404296875 56.584228515625 6563.2275390625 56.58647537231445 15978.02734375 56.5925178527832 13380.82421875 56.59686279296875 15990.6083984375 56.601295471191406 10496.4931640625 56.60478591918945 14086.0712890625 56.609012603759766 10026.177734375 56.613285064697266 10394.12109375 56.617332458496094 9871.6025390625 56.62141418457031 13810.8125 56.624725341796875 10596.703125 56.62937545776367 9018.4091796875 56.63747787475586 8635.181640625 56.64599609375 7282.28125 57.935638427734375 4703.94580078125 61.03683853149414 4450.52001953125 65.4971923828125 4185.46875 68.3246078491211 5927.71337890625 72.61209106445312 10530.5126953125 72.61589813232422 10614.4609375 72.61848449707031 7285.30322265625 72.62268829345703 10566.8427734375 72.62632751464844 13180.57421875 72.63146209716797 22576.330078125 72.6360092163086 12026.36328125 72.64026641845703 20735.25390625 72.65125274658203 5442.87939453125 72.6570816040039 8346.9931640625 72.65850830078125 8391.7841796875 72.6670913696289 19135.486328125 72.67606353759766 8466.4052734375 72.67964172363281 6252.77001953125 72.68548583984375 9582.1396484375 72.68952941894531 5777.1044921875 72.69766235351562 12315.025390625 72.70545959472656 8492.4677734375 72.7181167602539 9502.689453125 72.72398376464844 6512.55517578125 72.75100708007812 5953.6787109375 74.02513885498047 195708.3125 79.4329833984375 4606.67041015625 83.64659881591797 5283.2685546875 83.9563217163086 4840.21728515625 85.10372924804688 5835.15185546875 85.11261749267578 9774.6845703125 96.65380096435547 5424.57666015625 96.66837310791016 7307.69189453125 96.69226837158203 13642.38671875 96.69900512695312 15013.861328125 96.70637512207031 11333.0615234375 96.72838592529297 7893.79541015625 96.73519134521484 4783.162109375 96.7419204711914 7259.84716796875 96.74761962890625 9494.646484375 96.76749420166016 9360.5732421875 96.78327178955078 6942.98583984375 96.78531646728516 6614.591796875 96.79430389404297 10385.52734375 96.82173156738281 8471.0361328125 96.84989166259766 5886.380859375 101.688232421875 4496.61572265625 106.75320434570312 4245.77978515625 112.2221908569336 4712.44189453125 118.74457550048828 5908.01416015625 130.23703002929688 5533.77392578125 131.27220153808594 7224.26416015625 132.04579162597656 1043194.875 133.07748413085938 42274.42578125 135.05068969726562 10683.7001953125 135.09603881835938 13548.2373046875 135.1464080810547 5384.50146484375 135.1604461669922 8622.4091796875 135.19378662109375 5849.88427734375 135.20509338378906 6268.443359375 144.016845703125 12860.22265625 144.02186584472656 10194.0302734375 144.02597045898438 6005.9990234375 144.04574584960938 1793534.625 144.06895446777344 10607.646484375 144.073486328125 7017.54052734375 144.09536743164062 9636.302734375 148.07723999023438 26010.21484375 158.06150817871094 318996.28125 166.37767028808594 8094.7744140625 173.0723876953125 24776.728515625 175.04913330078125 8748.1796875 175.06092834472656 5185.28955078125 175.0879364013672 1497074.75 175.11929321289062 8314.265625 192.3615264892578 9423.35546875 197.06617736816406 5236.94091796875 198.42306518554688 7476.4716796875 199.1826629638672 11944.5625 201.06707763671875 11508.0595703125 201.62393188476562 5951.466796875 201.71484375 11012.3837890625 201.80262756347656 13563.99609375 201.86427307128906 5558.00537109375 201.90176391601562 13951.8818359375 201.9510498046875 6915.50048828125 201.98451232910156 11239.53125 202.0511932373047 190259.875 205.4029998779297 8491.328125 211.95533752441406 5966.24267578125 214.32846069335938 6071.9638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677428 PEPMASS=439.163513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677428 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677428 SCANS=212 117.46817016601562 4541.57763671875 121.51103210449219 4935.0712890625 124.7721176147461 3963.18701171875 128.8345947265625 4682.9130859375 131.03738403320312 9893.544921875 131.27163696289062 10040.083984375 131.99212646484375 7255.62890625 132.04574584960938 115991.109375 135.02821350097656 8155.6025390625 135.0426788330078 13523.4150390625 135.0596466064453 6271.00830078125 135.06817626953125 9433.7197265625 135.08993530273438 10949.5673828125 135.12344360351562 6673.50732421875 135.13433837890625 5188.9560546875 135.1700897216797 8412.708984375 137.49465942382812 5983.578125 144.0457305908203 306340.21875 148.0757293701172 7427.0068359375 157.0539093017578 6661.03076171875 157.46609497070312 6725.35498046875 158.0614776611328 79458.609375 166.36814880371094 7514.615234375 173.07147216796875 9508.53125 175.08802795410156 197619.421875 186.5099334716797 4589.40380859375 192.36122131347656 7965.15625 198.4237823486328 6613.69970703125 199.18313598632812 9858.6083984375 201.6864776611328 6537.037109375 201.712646484375 14569.515625 201.74305725097656 8536.20703125 201.76588439941406 9214.0390625 201.79800415039062 10655.75390625 201.83018493652344 7354.40185546875 201.84848022460938 7818.56396484375 201.86463928222656 8720.486328125 201.8788604736328 9971.47265625 201.91171264648438 10367.3544921875 201.94845581054688 6890.431640625 202.02740478515625 5530.7158203125 202.0507354736328 33556.359375 202.09765625 5989.70703125 205.38343811035156 5600.3994140625 205.39263916015625 6950.10693359375 218.5661163330078 5575.51708984375 218.5748291015625 8549.4951171875 218.62295532226562 12409.736328125 218.64535522460938 6148.892578125 218.65284729003906 10013.66015625 218.66403198242188 7885.74951171875 218.67283630371094 9637.0283203125 218.69195556640625 15064.8193359375 218.71163940429688 10290.216796875 218.72210693359375 11470.083984375 218.7312469482422 11596.71875 218.74119567871094 12004.060546875 218.7520294189453 9243.763671875 218.76177978515625 11367.015625 218.7701873779297 14335.337890625 218.78097534179688 10831.35546875 218.7910614013672 11493.173828125 218.7997589111328 15692.353515625 218.81031799316406 13606.546875 218.81951904296875 15774.5380859375 218.8292694091797 16233.130859375 218.8483123779297 21571.345703125 218.85902404785156 17282.421875 218.87060546875 13721.841796875 218.87831115722656 19992.306640625 218.88792419433594 23395.361328125 218.89804077148438 21319.09375 218.908935546875 18938.14453125 218.9171905517578 26824.837890625 218.92825317382812 22942.96875 218.93701171875 28358.73046875 218.94705200195312 30060.208984375 218.9573974609375 29490.88671875 218.9663543701172 37813.6171875 218.97637939453125 39749.65234375 218.98663330078125 39326.35546875 218.9956512451172 51764.25390625 219.0079803466797 40348.58203125 219.01522827148438 61833.015625 219.02542114257812 64267.1484375 219.03501892089844 67804.7265625 219.04428100585938 52425.61328125 219.0778350830078 10607058.0 219.11376953125 60733.98828125 219.1234588623047 63039.5390625 219.13294982910156 60887.046875 219.14413452148438 45772.45703125 219.15196228027344 62155.609375 219.16358947753906 37620.7734375 219.17185974121094 44644.84765625 219.1821746826172 36657.0 219.1919403076172 33013.046875 219.2022705078125 28859.806640625 219.2112274169922 30052.630859375 219.2213897705078 27218.38671875 219.23109436035156 26430.763671875 219.24124145507812 22057.310546875 219.25088500976562 21844.017578125 219.26023864746094 24071.865234375 219.27125549316406 17110.416015625 219.2803192138672 18208.802734375 219.28964233398438 21036.146484375 219.30038452148438 15344.9619140625 219.30979919433594 15917.6953125 219.3192596435547 17096.728515625 219.33042907714844 12970.3671875 219.33851623535156 19121.095703125 219.34950256347656 11877.1806640625 219.36790466308594 18054.90234375 219.3785400390625 11452.455078125 219.3879852294922 13225.3916015625 219.39939880371094 9248.3056640625 219.40737915039062 12752.5224609375 219.4188232421875 9234.4072265625 219.42713928222656 11934.9287109375 219.43760681152344 10619.9853515625 219.4471893310547 8736.505859375 219.45713806152344 8788.0927734375 219.46682739257812 9113.5205078125 219.49697875976562 7230.31298828125 219.50587463378906 9418.8916015625 219.51699829101562 6596.802734375 219.52537536621094 9473.4248046875 219.5546417236328 10415.119140625 219.56752014160156 4954.04248046875 219.57469177246094 7770.20263671875 219.60433959960938 7403.984375 226.46044921875 5605.62841796875 229.9823760986328 6016.62158203125 242.4025115966797 4922.35693359375 259.9509582519531 8871.6044921875 259.96954345703125 6056.78125 271.2607421875 18026.0859375 278.4898376464844 5599.63818359375 281.00537109375 5849.00439453125 281.1219177246094 5960.93896484375 283.8636169433594 16400.787109375 313.94427490234375 5181.75927734375 333.58282470703125 7570.27490234375 339.48095703125 4805.92236328125 339.5270080566406 13634.6279296875 340.45806884765625 35450.38671875 340.6276550292969 4897.7646484375 354.2990417480469 14761.3466796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677429 PEPMASS=461.144836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677429 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677429 SCANS=205 127.85185241699219 5057.80908203125 131.27098083496094 11703.826171875 132.50729370117188 4951.83154296875 134.98934936523438 4519.162109375 135.03558349609375 13537.818359375 135.04812622070312 5325.7705078125 135.0821533203125 10724.82421875 135.110595703125 4797.03173828125 135.1352996826172 8202.017578125 135.14810180664062 5996.48046875 137.4914093017578 5975.88623046875 142.82582092285156 4797.291015625 144.04539489746094 9670.669921875 146.0606231689453 10208.0048828125 157.46539306640625 7051.361328125 161.05587768554688 5067.5087890625 166.57159423828125 5224.50732421875 191.08978271484375 17822.1015625 191.10565185546875 24994.107421875 191.1280517578125 18463.70703125 192.36097717285156 9577.6337890625 198.4248046875 8947.42578125 198.44601440429688 5699.68212890625 199.18316650390625 13960.3515625 201.6973114013672 10587.8740234375 201.71783447265625 9911.2880859375 201.76107788085938 4940.4736328125 201.78213500976562 13077.736328125 201.80111694335938 7019.9267578125 201.84634399414062 5773.888671875 201.88104248046875 12982.37109375 201.90538024902344 8324.5615234375 201.96470642089844 12082.97265625 202.043701171875 6106.49755859375 205.38815307617188 9221.3994140625 219.07752990722656 40220.71875 234.13397216796875 4996.84912109375 241.05946350097656 749851.625 243.36000061035156 5107.9609375 246.17076110839844 5876.36474609375 249.86122131347656 5740.09326171875 255.51292419433594 5794.931640625 259.9460144042969 10441.142578125 271.2596740722656 14630.158203125 273.6061096191406 5048.396484375 278.3022766113281 6280.7509765625 279.8414001464844 5369.4462890625 279.8822326660156 6320.55126953125 281.302978515625 5963.62890625 283.86309814453125 17174.60546875 333.367919921875 5510.10888671875 333.4033508300781 7443.11669921875 333.53936767578125 7930.9345703125 333.58270263671875 7043.267578125 333.7467956542969 7330.34033203125 339.5208435058594 13718.193359375 340.4469299316406 29626.59765625 354.2989196777344 13208.0126953125 384.6736755371094 7111.02783203125 410.9060363769531 7744.892578125 415.8819580078125 4994.2470703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677430 PEPMASS=219.077957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677430 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677430 SCANS=202 54.94016647338867 4812.1376953125 56.51667404174805 6441.3486328125 56.5205192565918 4814.51611328125 56.52528762817383 12136.7099609375 56.5284423828125 17273.892578125 56.53246307373047 13940.4970703125 56.53763961791992 23842.2890625 56.540489196777344 34543.51953125 56.54435348510742 13097.974609375 56.54753494262695 17054.552734375 56.551612854003906 13057.0888671875 56.55641174316406 30513.9453125 56.56137466430664 23093.375 56.564979553222656 10976.8115234375 56.567527770996094 9636.1650390625 56.57021713256836 14183.4130859375 56.57379913330078 15890.068359375 56.57683181762695 7071.45361328125 56.580867767333984 18655.935546875 56.586307525634766 6985.0146484375 56.592655181884766 22947.845703125 56.59700393676758 7229.41015625 56.5992431640625 6491.49169921875 56.60057830810547 7451.966796875 56.60494613647461 18615.373046875 56.609283447265625 12599.083984375 56.61233139038086 10265.3212890625 56.617149353027344 12132.5546875 56.619754791259766 4812.71826171875 56.62173080444336 5471.55029296875 56.624752044677734 8333.0107421875 56.629459381103516 10391.1845703125 56.63801956176758 5054.3154296875 56.654170989990234 6328.24951171875 56.66594314575195 5487.29052734375 58.25148010253906 6338.5126953125 58.423583984375 4385.43359375 60.077369689941406 4488.6201171875 66.80538177490234 4437.67724609375 67.814453125 6173.56298828125 67.89742279052734 4753.5009765625 68.40277099609375 4739.67578125 72.00982666015625 8470.3193359375 72.60128784179688 6288.525390625 72.61406707763672 7331.9853515625 72.61874389648438 22633.953125 72.62445068359375 12777.3310546875 72.62895965576172 14756.982421875 72.6371841430664 15699.279296875 72.64252471923828 20311.076171875 72.64816284179688 8371.1728515625 72.65412902832031 12283.27734375 72.6618423461914 13593.3017578125 72.66706848144531 7048.53369140625 72.67723846435547 10896.439453125 72.69445037841797 10915.333984375 72.69985961914062 9940.8857421875 72.70730590820312 4811.26953125 72.7120361328125 7662.14111328125 72.7181396484375 8752.9267578125 72.72514343261719 5169.26025390625 72.73422241210938 5916.55126953125 74.02516174316406 336172.34375 78.9546127319336 5488.03466796875 80.9888916015625 4933.4384765625 84.92583465576172 5368.56494140625 85.08818817138672 5845.41259765625 85.10294342041016 16479.80078125 85.93927001953125 5009.5849609375 87.80511474609375 6312.4453125 96.66178131103516 7448.0341796875 96.6737060546875 11931.021484375 96.67869567871094 11557.564453125 96.68932342529297 12432.8994140625 96.7038345336914 14355.3671875 96.71125030517578 10656.7763671875 96.72755432128906 8662.9365234375 96.73845672607422 10348.8515625 96.74828338623047 5822.6826171875 96.7676010131836 11421.7109375 96.7745590209961 7972.27099609375 96.79048919677734 6682.9853515625 96.79756164550781 8259.70703125 96.81075286865234 6431.8701171875 96.8237533569336 5884.66552734375 96.95606994628906 5983.83642578125 102.7259750366211 6153.8818359375 118.91925048828125 4707.75146484375 131.27117919921875 13206.9375 131.99737548828125 6722.6259765625 132.00047302246094 4397.97314453125 132.0067596435547 9355.599609375 132.0249786376953 12384.2763671875 132.04583740234375 1901740.0 132.0617218017578 11993.9580078125 132.07070922851562 12392.5009765625 132.0745086669922 7843.2216796875 132.07981872558594 8485.1201171875 133.07742309570312 67108.53125 135.00946044921875 5286.833984375 135.01658630371094 7306.650390625 135.03443908691406 8114.84765625 135.06114196777344 13615.603515625 135.070068359375 5318.85400390625 135.09584045410156 5554.8916015625 135.11956787109375 7236.541015625 135.12977600097656 6343.32763671875 135.1762237548828 6740.03369140625 137.49710083007812 6266.40673828125 143.9332733154297 6659.2822265625 143.937744140625 6243.9501953125 144.00637817382812 17016.326171875 144.01104736328125 13771.83984375 144.0165557861328 17129.134765625 144.02191162109375 20959.201171875 144.02684020996094 17431.625 144.04579162597656 3314507.25 144.0639190673828 18178.109375 144.0685272216797 16880.21875 144.0741729736328 22077.8203125 144.0793914794922 19199.73828125 144.08413696289062 13239.841796875 144.0951385498047 13973.345703125 144.0996856689453 9231.73046875 144.10569763183594 12724.9091796875 144.11032104492188 7893.767578125 144.1266632080078 9795.4736328125 146.0609588623047 22018.099609375 148.0771484375 56198.47265625 152.7368927001953 5074.01513671875 158.0615234375 609464.0625 166.37030029296875 8653.8134765625 173.07261657714844 46791.7578125 173.60507202148438 6748.31103515625 174.41477966308594 5777.84521484375 175.00396728515625 4661.4951171875 175.013427734375 6508.421875 175.0215301513672 8637.6875 175.03671264648438 10125.9775390625 175.0479278564453 10070.82421875 175.0559844970703 14259.8046875 175.0879669189453 2719392.0 175.1182403564453 13270.1171875 175.12677001953125 15583.3974609375 175.14015197753906 10853.669921875 175.15415954589844 10329.19921875 192.3595733642578 9454.865234375 198.42037963867188 7494.00390625 199.1853485107422 14100.2490234375 199.631103515625 6108.888671875 201.06776428222656 24470.482421875 201.6863250732422 8645.541015625 201.70753479003906 8884.19921875 201.74598693847656 12860.326171875 201.80313110351562 12364.6005859375 201.82594299316406 7782.8828125 201.8490753173828 6213.6220703125 201.868896484375 13456.578125 201.9564666748047 10550.5810546875 202.0513153076172 323858.875 202.1171417236328 6649.71533203125 205.39796447753906 10319.4443359375 207.07687377929688 7019.77392578125 207.61512756347656 5686.27685546875 218.09768676757812 5290.2275390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677431 PEPMASS=439.163177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677431 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677431 SCANS=218 115.76781463623047 5749.9375 116.68975067138672 4842.19873046875 131.27120971679688 7949.4736328125 132.0458984375 32086.833984375 135.0305938720703 5940.35205078125 135.0550079345703 10602.14453125 135.09742736816406 10652.916015625 135.10903930664062 7447.9345703125 135.13192749023438 8755.501953125 135.14596557617188 9904.919921875 135.17620849609375 5814.7822265625 135.19375610351562 7049.2666015625 137.49090576171875 6904.681640625 144.04571533203125 91400.4296875 156.48143005371094 5098.4287109375 157.46466064453125 6865.46142578125 158.01617431640625 5259.38671875 158.0615997314453 14797.087890625 166.3693389892578 6388.63671875 173.0244140625 4562.70703125 175.0878448486328 58431.5859375 192.36131286621094 7440.89697265625 196.05508422851562 4900.982421875 196.6705322265625 5616.4794921875 199.1842498779297 12334.4208984375 201.73117065429688 12583.8515625 201.76548767089844 6984.5185546875 201.80975341796875 12734.888671875 201.8475341796875 6256.232421875 201.86949157714844 6686.6162109375 201.89820861816406 15974.82421875 201.95501708984375 5555.29931640625 201.9820556640625 8137.2373046875 202.04656982421875 6270.4365234375 205.391357421875 6949.36083984375 218.95602416992188 10767.7158203125 218.9674835205078 7379.490234375 218.9771270751953 9268.7900390625 218.98550415039062 14104.306640625 219.00537109375 15312.5029296875 219.01553344726562 17282.115234375 219.0251922607422 19226.466796875 219.03521728515625 16970.1796875 219.0447235107422 11938.3671875 219.07781982421875 3211225.25 219.1143341064453 15631.4609375 219.12351989746094 17875.58984375 219.13250732421875 21057.669921875 219.15182495117188 16138.208984375 219.16220092773438 13487.599609375 219.1748046875 8316.0830078125 219.18136596679688 12758.9306640625 219.22166442871094 6548.2451171875 219.23052978515625 9132.20703125 219.2611846923828 6413.935546875 219.26979064941406 6226.81494140625 223.86424255371094 4374.509765625 259.947265625 5266.77734375 259.9940490722656 8252.2109375 271.2604675292969 17111.69921875 273.6075744628906 9311.7646484375 279.8446350097656 5891.20849609375 283.8641662597656 13366.22265625 306.65350341796875 4899.22900390625 333.4346923828125 6822.6396484375 333.5927734375 7490.646484375 339.5241394042969 8546.3916015625 339.55377197265625 5461.99853515625 340.462646484375 34279.21875 340.51605224609375 8020.28076171875 344.7898864746094 5574.2451171875 348.9298095703125 6220.43798828125 354.29754638671875 14103.70703125 367.3634033203125 5769.19677734375 384.64617919921875 5885.80419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677432 PEPMASS=461.145081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677432 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677432 SCANS=206 115.54086303710938 6278.7626953125 123.89795684814453 5115.17724609375 131.27188110351562 8309.42578125 135.00401306152344 6434.12060546875 135.0377960205078 9525.7001953125 135.050537109375 14164.7734375 135.06747436523438 5066.94580078125 135.07447814941406 5422.6748046875 135.08493041992188 5057.0390625 135.09613037109375 10325.958984375 135.1088409423828 5237.72900390625 135.11776733398438 5426.8408203125 135.12803649902344 7311.1005859375 135.13792419433594 6631.12158203125 135.17037963867188 5270.595703125 135.21788024902344 5076.39990234375 144.04559326171875 7719.4404296875 146.0616912841797 15585.232421875 156.31613159179688 4377.291015625 156.32440185546875 4261.8486328125 159.5437469482422 4593.751953125 186.4428253173828 5619.861328125 186.4609375 4575.7587890625 192.36141967773438 8257.341796875 198.4234619140625 7607.216796875 199.1849365234375 10377.1708984375 201.69668579101562 5815.9541015625 201.72377014160156 12237.6806640625 201.75335693359375 7913.32666015625 201.8043670654297 13808.0068359375 201.87655639648438 9348.7822265625 201.9212188720703 9444.87890625 201.94674682617188 4217.9765625 201.9864959716797 8106.396484375 202.04776000976562 5285.84423828125 205.40501403808594 7983.55419921875 219.07798767089844 42357.52734375 230.8020782470703 4439.06298828125 241.05953979492188 729551.4375 259.967041015625 12261.0986328125 271.2588195800781 16617.20703125 273.6075439453125 9361.9794921875 279.14715576171875 4937.587890625 279.3734436035156 6014.95703125 279.5810546875 4430.29931640625 279.5972900390625 4758.890625 279.8548889160156 5482.0146484375 283.8616027832031 15305.9404296875 286.2369079589844 5192.0791015625 333.51568603515625 4282.53564453125 333.5301818847656 4827.80322265625 333.59954833984375 10828.6787109375 333.73284912109375 7871.72998046875 339.5487060546875 13938.7158203125 340.3334655761719 7909.39208984375 340.4373779296875 17749.03515625 340.471923828125 24878.091796875 340.5149841308594 10058.1083984375 348.99261474609375 4446.31982421875 354.29901123046875 14775.7587890625 357.3360595703125 5081.64599609375 410.90399169921875 7496.18408203125 459.9322814941406 5163.2880859375 468.17095947265625 4635.32666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677433 PEPMASS=219.077911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677433 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677433 SCANS=202 50.01022720336914 5054.72900390625 53.71405029296875 5225.38720703125 56.04939270019531 4770.861328125 56.53204345703125 12391.6572265625 56.53550338745117 13187.0927734375 56.54115295410156 4417.0986328125 56.544334411621094 21621.73046875 56.54781723022461 35160.06640625 56.55324172973633 15049.736328125 56.556087493896484 15341.6337890625 56.560279846191406 34454.8046875 56.565216064453125 23548.623046875 56.569095611572266 12282.0556640625 56.57123947143555 18072.509765625 56.575992584228516 17252.80859375 56.57847595214844 18302.33203125 56.58156967163086 10755.8447265625 56.58418273925781 14748.408203125 56.58845520019531 10517.486328125 56.59335708618164 11647.6982421875 56.595985412597656 14937.6044921875 56.60016632080078 10062.216796875 56.603511810302734 14274.1640625 56.60615539550781 19788.21484375 56.61306381225586 7137.7236328125 56.61583709716797 12551.275390625 56.61858367919922 21180.412109375 56.62828826904297 14701.263671875 56.63105010986328 15121.5634765625 56.64335632324219 10477.1611328125 56.65550231933594 6872.435546875 56.83277893066406 4568.4306640625 60.01551055908203 4752.81640625 68.52928161621094 4551.3388671875 69.48043823242188 4582.64990234375 70.63062286376953 5630.21923828125 72.6227035522461 7781.39599609375 72.62751770019531 20443.423828125 72.63043975830078 8917.669921875 72.63922882080078 8686.419921875 72.64576721191406 26209.5546875 72.65349578857422 12105.4482421875 72.65985107421875 11501.080078125 72.66547393798828 11429.896484375 72.66880798339844 12292.6328125 72.6720199584961 6661.8583984375 72.68070220947266 12825.408203125 72.69033813476562 10300.458984375 72.69766998291016 16415.302734375 72.704345703125 6656.80419921875 72.70843505859375 9278.68359375 72.71302795410156 11473.720703125 72.72272491455078 6180.72119140625 72.72632598876953 9538.1474609375 72.73058319091797 7566.35205078125 72.74488830566406 5908.11865234375 73.48127746582031 4470.23095703125 74.02516174316406 289483.25 85.10868072509766 8043.9296875 85.11421203613281 12673.5224609375 85.1188735961914 7880.74462890625 91.00298309326172 4747.54345703125 96.68476867675781 7781.92724609375 96.70217895507812 6525.1572265625 96.713134765625 17843.8359375 96.72586822509766 8149.6376953125 96.73477935791016 8155.76806640625 96.74246215820312 10110.9501953125 96.74858856201172 5572.70947265625 96.76583099365234 10105.5654296875 96.7818374633789 6347.8681640625 96.79071044921875 5841.23486328125 96.80162811279297 8751.4658203125 96.8090591430664 6246.60205078125 96.81816101074219 8665.0322265625 96.82865905761719 6650.14306640625 96.8362808227539 7693.70068359375 96.90061950683594 5236.58935546875 102.72639465332031 7650.87060546875 112.30712127685547 4400.19140625 120.3406753540039 5082.11328125 124.01371765136719 6703.818359375 125.92475128173828 4803.466796875 127.71339416503906 5913.38623046875 130.8580322265625 4577.650390625 131.2705078125 5762.8466796875 132.01588439941406 12045.65234375 132.02481079101562 9630.029296875 132.0292510986328 9010.693359375 132.04583740234375 1702010.5 132.0658721923828 8446.19140625 132.07005310058594 7126.09033203125 133.07762145996094 59182.85546875 135.0705108642578 9731.841796875 135.0942840576172 5991.28662109375 135.11749267578125 12321.21875 135.1352081298828 6339.90283203125 135.1529998779297 5302.38037109375 135.1697235107422 5747.96044921875 135.18215942382812 6796.41748046875 135.2167205810547 5836.4013671875 137.49801635742188 5920.412109375 144.00119018554688 12874.927734375 144.00582885742188 10092.044921875 144.0167236328125 16270.7587890625 144.02188110351562 19992.234375 144.02700805664062 15634.0068359375 144.0457763671875 2829304.75 144.06280517578125 11397.3515625 144.0689697265625 17837.8828125 144.0738983154297 15033.71484375 144.0794677734375 18181.064453125 144.08424377441406 11830.630859375 144.1005096435547 11635.4658203125 146.0613250732422 19210.787109375 146.8221893310547 4588.28271484375 148.07701110839844 42572.08203125 157.46595764160156 7120.13525390625 158.06149291992188 505459.875 162.0579376220703 5095.876953125 166.37196350097656 5536.51513671875 173.04977416992188 5502.57568359375 173.0723876953125 36355.578125 173.6077117919922 7649.62841796875 175.01956176757812 4904.314453125 175.02915954589844 8841.6259765625 175.04087829589844 8745.0537109375 175.04885864257812 12477.9091796875 175.05320739746094 10471.6416015625 175.0628662109375 11789.3681640625 175.08795166015625 2296973.75 175.11070251464844 9667.4462890625 175.1166229248047 9552.9755859375 175.12548828125 11443.2275390625 175.13113403320312 10045.71484375 175.14065551757812 8368.677734375 188.0357666015625 5669.83984375 189.0684814453125 11401.677734375 191.0741424560547 5170.19091796875 191.0889892578125 11726.99609375 191.1082305908203 16279.095703125 191.1207733154297 14371.888671875 191.13217163085938 10598.4013671875 191.1453857421875 6779.20849609375 192.3616943359375 7663.78369140625 198.419921875 6842.59130859375 199.1813201904297 13126.7490234375 201.0670623779297 17994.568359375 201.74107360839844 4477.14208984375 201.75881958007812 13261.833984375 201.7979278564453 8230.240234375 201.8390350341797 14155.6357421875 201.90283203125 11299.150390625 201.93246459960938 10615.130859375 201.9821014404297 8092.97607421875 202.02186584472656 10576.4140625 202.0512237548828 271815.53125 202.10765075683594 5896.16845703125 205.39991760253906 8026.64453125 216.57017517089844 5684.93115234375 228.8662109375 4799.61083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677434 PEPMASS=439.163177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677434 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677434 SCANS=201 113.40514373779297 4520.96337890625 117.31869506835938 4863.38818359375 131.0380096435547 14432.482421875 131.0729217529297 4692.7900390625 131.27166748046875 12444.65625 132.0457000732422 111215.6953125 135.03892517089844 6658.60986328125 135.05172729492188 9430.0302734375 135.06533813476562 6444.15087890625 135.0950164794922 11147.03125 135.0979766845703 11235.1572265625 135.12786865234375 6613.40087890625 135.14906311035156 5346.7099609375 135.16534423828125 9489.490234375 135.2115936279297 6588.41064453125 137.50404357910156 5885.8046875 144.04568481445312 317410.90625 157.3910369873047 5363.27001953125 158.06146240234375 79723.6875 166.37753295898438 6607.189453125 173.07275390625 7089.8515625 175.087890625 192512.390625 192.36083984375 10607.89453125 194.2962188720703 5137.96923828125 197.29690551757812 4931.6298828125 198.42369079589844 8334.9326171875 199.1787109375 12183.5 201.72198486328125 10098.1552734375 201.73959350585938 9593.3505859375 201.7648468017578 11441.755859375 201.7994384765625 13626.4169921875 201.85926818847656 10442.2880859375 201.89878845214844 9090.6357421875 201.9293975830078 9169.890625 201.98696899414062 7555.6005859375 202.01182556152344 8149.400390625 202.05137634277344 22913.84765625 205.40557861328125 7973.92724609375 218.13742065429688 7532.72998046875 218.5774688720703 4838.9677734375 218.5844268798828 7942.66064453125 218.61349487304688 11235.3505859375 218.6257781982422 5321.62109375 218.63336181640625 8620.0087890625 218.6460723876953 6014.8623046875 218.65283203125 10590.7314453125 218.66517639160156 6643.15380859375 218.67227172851562 9679.1162109375 218.6842041015625 6964.42578125 218.69198608398438 10669.7607421875 218.70326232910156 7929.9013671875 218.71156311035156 10849.0849609375 218.7240447998047 7144.67333984375 218.7313232421875 10476.6201171875 218.74159240722656 10432.841796875 218.75135803222656 11124.537109375 218.76075744628906 12485.94140625 218.78115844726562 10391.916015625 218.79013061523438 12824.2568359375 218.80136108398438 10934.8994140625 218.8095245361328 15469.07421875 218.8196258544922 15301.5595703125 218.83042907714844 13014.8115234375 218.83892822265625 16719.404296875 218.85028076171875 13560.654296875 218.85838317871094 19647.1875 218.86920166015625 16703.482421875 218.8780517578125 21326.576171875 218.88958740234375 16152.6357421875 218.89785766601562 22525.3125 218.90774536132812 23299.271484375 218.91769409179688 24145.244140625 218.9276123046875 23956.509765625 218.9375 26133.85546875 218.94664001464844 31821.595703125 218.9575958251953 26644.47265625 218.96682739257812 32979.48828125 218.976318359375 38586.81640625 218.98602294921875 43826.83984375 218.99618530273438 42524.20703125 219.00709533691406 44360.96875 219.01498413085938 66865.4453125 219.0258026123047 54978.73046875 219.03587341308594 55687.0625 219.04391479492188 67598.890625 219.07778930664062 10402226.0 219.11557006835938 49843.62109375 219.12298583984375 67525.671875 219.13291931152344 66087.046875 219.1431427001953 49028.08203125 219.1527862548828 46216.93359375 219.16209411621094 48362.91015625 219.17245483398438 37714.1015625 219.1825408935547 31892.333984375 219.1916961669922 33828.08984375 219.2017059326172 31703.109375 219.2115936279297 27365.646484375 219.2214813232422 25754.822265625 219.2310333251953 25776.90234375 219.24105834960938 23502.314453125 219.25067138671875 21847.66796875 219.26173400878906 17305.03515625 219.2698516845703 23090.552734375 219.2806854248047 16757.150390625 219.28994750976562 17501.26953125 219.30027770996094 15204.708984375 219.3094940185547 16592.109375 219.32057189941406 14189.4912109375 219.3286590576172 19955.29296875 219.34848022460938 14503.4970703125 219.35824584960938 16522.8203125 219.37039184570312 9037.9521484375 219.3783416748047 11735.1943359375 219.3878173828125 13761.4443359375 219.398681640625 9325.5947265625 219.40785217285156 10039.2373046875 219.4267120361328 13832.3349609375 219.44842529296875 8164.5380859375 219.45626831054688 12719.62109375 219.47604370117188 9480.6044921875 219.48683166503906 8382.220703125 219.4962158203125 9650.791015625 219.5566864013672 6122.09814453125 219.5644989013672 8562.8759765625 219.62399291992188 6734.22412109375 220.01930236816406 9868.5029296875 244.2168426513672 6048.8212890625 259.9648742675781 11659.5302734375 271.2610168457031 17877.912109375 280.44305419921875 5145.458984375 280.5203552246094 6239.1640625 280.55841064453125 8232.2138671875 283.8620910644531 13372.923828125 323.2524108886719 4840.6025390625 323.368896484375 6376.68017578125 333.3993835449219 4798.84619140625 333.4304504394531 5599.34521484375 333.57293701171875 6799.5224609375 339.5473937988281 12382.0400390625 340.3925476074219 6129.765625 340.44439697265625 30748.328125 340.4984130859375 5188.9423828125 354.2978515625 15446.431640625 361.364013671875 5332.3583984375 410.9010925292969 6198.181640625 442.2882385253906 5125.912109375 444.1918029785156 4907.13525390625 446.3467102050781 5469.1259765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677435 PEPMASS=461.144867 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_hydroxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_hydroxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N PUBMED=439280.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677435 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677435 SCANS=206 117.05496215820312 5611.64111328125 120.5591049194336 6641.2255859375 131.2718048095703 11273.841796875 135.07705688476562 13006.94921875 135.09942626953125 6821.7490234375 135.12132263183594 9263.6318359375 135.158935546875 7360.947265625 135.17794799804688 9426.669921875 135.19009399414062 9879.7216796875 135.23638916015625 7544.9580078125 144.04566955566406 9074.0048828125 146.0609588623047 7648.98828125 155.7842559814453 5391.45166015625 157.46652221679688 9095.357421875 158.25367736816406 5365.36962890625 163.2777557373047 4864.080078125 168.66725158691406 5891.025390625 170.99134826660156 5195.79443359375 174.84751892089844 5509.3330078125 191.06800842285156 10210.333984375 191.09317016601562 26326.16796875 191.10948181152344 24855.107421875 191.13169860839844 22238.6640625 192.3622589111328 8398.685546875 198.4217529296875 8162.41650390625 199.18234252929688 11898.431640625 201.75950622558594 9682.6552734375 201.77828979492188 7503.0908203125 201.80526733398438 9096.9609375 201.83787536621094 9431.4365234375 201.88351440429688 4898.0751953125 201.89776611328125 7141.56103515625 201.9434814453125 13053.9111328125 201.96726989746094 8083.11669921875 202.02928161621094 9720.5673828125 202.05128479003906 7210.6123046875 205.40664672851562 6849.54248046875 219.0773162841797 31863.734375 240.28964233398438 5545.7470703125 241.05947875976562 623315.125 259.96600341796875 8703.9580078125 271.2606201171875 12530.2705078125 273.6111755371094 8085.4150390625 277.1709289550781 6152.86181640625 279.126220703125 5798.5537109375 283.8625183105469 8467.4765625 333.50201416015625 5483.97412109375 333.65020751953125 7066.21142578125 333.6825866699219 7360.52685546875 333.7619323730469 5243.5634765625 339.51141357421875 6959.18310546875 339.5493469238281 13071.453125 340.4632263183594 33438.1328125 344.9245910644531 4828.63720703125 354.2975769042969 15444.9658203125 359.2705383300781 5258.43017578125 376.9420166015625 6771.81201171875 462.1631774902344 7480.73828125 474.96148681640625 6626.32861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677436 PEPMASS=204.066345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677436 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677436 SCANS=802 55.478004455566406 4372.26318359375 55.49776840209961 7158.326171875 55.50080871582031 8603.7607421875 55.504310607910156 10783.419921875 55.510013580322266 12681.68359375 55.51596450805664 26573.330078125 55.518375396728516 12690.076171875 55.52239227294922 20256.068359375 55.527462005615234 42052.22265625 55.5337028503418 10762.2294921875 55.53704071044922 25036.642578125 55.54011535644531 18531.16015625 55.54302978515625 21756.658203125 55.5463752746582 24284.564453125 55.551055908203125 19218.759765625 55.55378723144531 10690.52734375 55.556095123291016 12965.5732421875 55.557804107666016 6082.13037109375 55.561946868896484 16791.677734375 55.56688690185547 13456.1259765625 55.571449279785156 13632.6962890625 55.574947357177734 16406.310546875 55.57856369018555 11155.4736328125 55.583229064941406 15599.2548828125 55.587135314941406 17973.607421875 55.59114074707031 8452.68359375 55.59565734863281 14587.576171875 55.59928512573242 13295.7607421875 55.60730743408203 8776.63671875 55.61123275756836 11130.2763671875 55.61940002441406 5563.2333984375 55.623104095458984 6591.4873046875 55.80989074707031 5165.52783203125 67.00152587890625 4254.2255859375 67.36615753173828 4543.98388671875 71.2970962524414 8230.9306640625 71.30207824707031 13803.064453125 71.31849670410156 22651.578125 71.3212661743164 22984.583984375 71.32752227783203 8178.05712890625 71.33251953125 15893.693359375 71.33658599853516 18590.8359375 71.342041015625 12649.1787109375 71.34596252441406 9688.017578125 71.34950256347656 9838.1220703125 71.35684967041016 16423.267578125 71.3692398071289 8727.9482421875 71.3755111694336 10820.931640625 71.38248443603516 13194.193359375 71.38756561279297 10508.1103515625 71.39300537109375 6673.29052734375 71.40121459960938 9801.4892578125 71.40971374511719 5967.6005859375 71.41724395751953 6287.48046875 71.44059753417969 5456.78125 71.99494934082031 4583.6103515625 73.4097900390625 4721.974609375 85.25127410888672 5452.35205078125 85.25747680664062 7460.08740234375 85.2637939453125 14121.759765625 86.21532440185547 6808.4404296875 94.93209838867188 6249.3251953125 94.93946075439453 7883.37890625 94.95003509521484 18508.8359375 94.9576644897461 7699.13671875 94.96593475341797 15158.4453125 94.9727783203125 5805.23974609375 94.97513580322266 5294.02490234375 94.98072052001953 9544.552734375 94.98735046386719 7698.06640625 94.99348449707031 4761.8212890625 95.00413513183594 12276.4658203125 95.03237915039062 7154.81396484375 95.04466247558594 8057.01904296875 95.0511474609375 7722.79248046875 95.06024169921875 7163.43896484375 95.08995819091797 6572.06201171875 104.68568420410156 5345.748046875 109.78511047363281 5956.31689453125 114.73863983154297 5189.13525390625 118.61213684082031 5083.33447265625 128.38841247558594 4890.25927734375 131.23316955566406 6592.04443359375 132.56736755371094 4920.63720703125 132.58795166015625 8163.68603515625 132.6050262451172 11902.830078125 132.6162872314453 7088.37548828125 132.63194274902344 8019.59375 132.64796447753906 11224.451171875 132.6786346435547 8610.0556640625 132.7036590576172 7501.26025390625 132.7198028564453 6411.3466796875 144.04652404785156 5440.74609375 145.05325317382812 636856.5 160.00669860839844 7952.9296875 160.0174560546875 8450.7646484375 160.0253448486328 10939.8388671875 160.0323944091797 9520.2255859375 160.04315185546875 13676.4033203125 160.05023193359375 14121.490234375 160.07664489746094 2723974.0 160.0995635986328 12399.40625 160.10975646972656 14507.5986328125 160.1227264404297 13922.716796875 160.1348419189453 9487.6953125 160.146240234375 6578.13037109375 160.15370178222656 6940.01171875 165.6315155029297 5815.30810546875 166.42922973632812 5279.76953125 166.5034942626953 4687.92724609375 166.5089874267578 4199.17724609375 185.2406005859375 4338.12451171875 189.04263305664062 38682.89453125 192.30538940429688 7893.30615234375 198.06539916992188 8868.0361328125 198.08802795410156 10340.3564453125 198.12008666992188 8209.025390625 198.14553833007812 14337.05078125 198.1735382080078 9402.142578125 198.20664978027344 10418.9169921875 198.24937438964844 9019.8046875 198.2881317138672 8679.80859375 198.33323669433594 6728.74609375 198.36846923828125 7395.4189453125 198.40444946289062 6179.87255859375 198.81784057617188 9424.51171875 199.61306762695312 13141.54296875 205.5709228515625 6614.58251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677437 PEPMASS=409.140198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677437 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677437 SCANS=803 100.47154235839844 5545.337890625 131.25143432617188 5612.18017578125 132.5789337158203 6480.419921875 132.61558532714844 8840.365234375 132.6223907470703 11480.302734375 132.642333984375 7285.7314453125 132.6950225830078 5319.1669921875 132.7009735107422 7406.27294921875 132.7095947265625 6892.1376953125 132.74794006347656 7742.20654296875 132.79371643066406 7610.58544921875 144.0452117919922 23651.44921875 145.05316162109375 118623.03125 145.8914794921875 4932.5048828125 158.3828125 5059.3017578125 160.07647705078125 128692.7734375 166.5071258544922 7833.34716796875 184.83184814453125 5675.02685546875 192.3290557861328 6739.7861328125 198.0479278564453 5653.78369140625 198.07078552246094 6151.1533203125 198.0953369140625 15639.767578125 198.130126953125 9257.8515625 198.1869659423828 10530.515625 198.22946166992188 6470.31982421875 198.25357055664062 14309.1689453125 198.29449462890625 6374.103515625 198.33399963378906 13717.4619140625 198.41465759277344 6216.1103515625 198.68048095703125 4604.13330078125 198.81533813476562 8568.431640625 198.85198974609375 5386.3037109375 199.61611938476562 12473.177734375 204.06629943847656 690425.5 205.56524658203125 8157.57373046875 247.5796661376953 4660.0185546875 260.1698303222656 10636.6103515625 271.2149658203125 7614.87255859375 276.7376403808594 4820.23291015625 280.788330078125 6345.42431640625 283.863525390625 20890.0078125 291.0416564941406 4659.32861328125 327.43096923828125 6675.39453125 327.6065368652344 7015.130859375 327.7472839355469 7435.0283203125 327.8570251464844 4949.7587890625 339.811767578125 13546.7080078125 341.0709228515625 32648.6640625 341.17327880859375 7415.67529296875 349.6369934082031 5526.18994140625 354.2362976074219 15191.08984375 410.3210144042969 5892.6318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677438 PEPMASS=431.121765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677438 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677438 SCANS=806 115.4339828491211 4893.6650390625 122.59521484375 4984.2490234375 124.15515899658203 5011.07177734375 131.24063110351562 7598.1494140625 132.56610107421875 7120.8525390625 132.61155700683594 13997.9306640625 132.62815856933594 9069.0830078125 132.65127563476562 4709.2158203125 132.66061401367188 10200.0947265625 132.6705780029297 6410.56005859375 132.693115234375 6228.1748046875 132.70648193359375 7081.12109375 132.71804809570312 9392.0888671875 132.7519073486328 6182.0185546875 135.4484405517578 4649.1220703125 145.0529022216797 10847.3564453125 160.076171875 11460.5029296875 166.51243591308594 5611.2392578125 180.94334411621094 5242.76220703125 192.31504821777344 9560.3369140625 198.0713653564453 8280.3994140625 198.09039306640625 14219.5732421875 198.1540069580078 10148.76171875 198.16481018066406 9049.7607421875 198.22718811035156 8221.52734375 198.2539520263672 13436.85546875 198.27655029296875 7503.56103515625 198.3063201904297 7418.1142578125 198.3361053466797 9628.0244140625 198.81849670410156 8790.84375 199.61431884765625 14395.185546875 204.06565856933594 44327.37109375 205.5702667236328 7211.74560546875 226.0480499267578 30368.03125 233.4431610107422 5197.83203125 242.01177978515625 5553.1689453125 260.1754150390625 9648.5888671875 271.19140625 15554.46484375 273.6067199707031 7260.98828125 280.1962890625 5109.486328125 280.7972717285156 5345.943359375 283.8626708984375 14122.990234375 327.5370788574219 5119.64794921875 327.579833984375 10462.435546875 327.74993896484375 7541.087890625 337.2583312988281 5802.59326171875 339.8203125 12623.4072265625 341.0748596191406 32078.81640625 354.2129211425781 14184.1630859375 410.80426025390625 7414.6787109375 436.68218994140625 5757.56396484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677439 PEPMASS=204.066559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep1_190203171043.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677439 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677439 SCANS=1086 55.966712951660156 12569.59375 55.96939468383789 9827.0654296875 55.97550964355469 13673.3896484375 55.978816986083984 26740.30078125 55.981529235839844 26676.0390625 55.98689270019531 23549.791015625 55.99337387084961 30381.65234375 55.996925354003906 17802.28515625 56.00252914428711 30225.669921875 56.00896453857422 18896.26953125 56.01163101196289 14978.70703125 56.013824462890625 6351.3447265625 56.01670837402344 16769.623046875 56.01937484741211 12468.427734375 56.02242660522461 7332.1806640625 56.02690887451172 23227.755859375 56.03192901611328 8177.7734375 56.03881072998047 25687.6640625 56.04164505004883 5529.17431640625 56.04618453979492 6807.83349609375 56.05067443847656 17550.083984375 56.05481719970703 7454.03857421875 56.05864715576172 8245.041015625 56.06267547607422 14081.8056640625 56.06702423095703 8774.892578125 56.07056427001953 12472.9541015625 56.07469177246094 10658.3505859375 56.0825309753418 7975.0859375 56.08652114868164 4951.10888671875 56.098819732666016 8807.64453125 65.46842956542969 4353.88134765625 67.50507354736328 6994.59912109375 70.33387756347656 5481.70947265625 71.89083862304688 6668.51953125 71.89559936523438 7449.33740234375 71.89984130859375 17269.072265625 71.90778350830078 11551.251953125 71.91193389892578 10644.974609375 71.91763305664062 24999.666015625 71.92607879638672 9794.0087890625 71.93153381347656 17537.501953125 71.93655395507812 10186.7861328125 71.93949127197266 10861.0732421875 71.95060729980469 12208.3759765625 71.95513916015625 9976.609375 71.96045684814453 5093.58154296875 71.96672821044922 15722.02734375 71.98291778564453 11780.931640625 72.00010681152344 10349.65234375 72.0069351196289 8244.9775390625 72.02336883544922 4698.9091796875 75.01739501953125 4720.31298828125 85.23060607910156 15889.2822265625 85.24408721923828 8165.80615234375 90.03816223144531 4772.92529296875 93.47962188720703 4814.208984375 95.71592712402344 8665.8837890625 95.72217559814453 6781.55517578125 95.73176574707031 8765.462890625 95.74298858642578 18017.669921875 95.75692749023438 8014.7880859375 95.76460266113281 14622.466796875 95.79147338867188 10843.25390625 95.80149841308594 8644.4365234375 95.81018829345703 8257.82421875 95.82081604003906 11904.6591796875 95.8371353149414 7143.265625 95.84833526611328 7257.8955078125 95.86320495605469 7035.54833984375 95.8760986328125 5229.5205078125 110.58435821533203 4936.0341796875 118.46954345703125 4547.39111328125 131.27127075195312 9399.1123046875 133.6953125 7317.837890625 133.71897888183594 11014.9013671875 133.73895263671875 11615.04296875 133.7490692138672 6169.22802734375 133.76121520996094 7332.5205078125 133.78314208984375 8996.09375 133.79486083984375 7786.89501953125 133.8072509765625 6670.65234375 133.8421630859375 5572.42529296875 133.87745666503906 6584.68896484375 135.38417053222656 4635.24365234375 137.3905487060547 8137.560546875 145.05303955078125 15507.1357421875 150.39358520507812 5043.79736328125 160.076904296875 114213.7265625 166.2416534423828 8293.1416015625 184.8195343017578 4732.9423828125 184.82969665527344 4792.0791015625 192.35958862304688 6865.78076171875 198.4005126953125 9152.177734375 199.17288208007812 10408.0537109375 199.70726013183594 6734.82421875 199.73373413085938 9424.6064453125 199.75201416015625 9695.0224609375 199.77037048339844 9768.00390625 199.829345703125 15563.095703125 199.85055541992188 10881.2255859375 199.89480590820312 10278.8955078125 199.91783142089844 9160.2060546875 199.94049072265625 6034.05908203125 199.97335815429688 10694.4453125 200.12953186035156 4868.40673828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677440 PEPMASS=409.141052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep1_190203171043.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677440 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677440 SCANS=799 100.35980987548828 4415.42333984375 102.72567749023438 7824.65673828125 103.08470916748047 4640.529296875 117.77352142333984 4547.8544921875 118.76978302001953 5192.18603515625 133.71054077148438 4856.51953125 133.7272186279297 12785.25390625 133.73825073242188 10263.3369140625 133.7562255859375 9669.763671875 133.7804412841797 7195.0576171875 133.80979919433594 6349.78662109375 133.82640075683594 7755.791015625 133.87095642089844 6871.974609375 134.6793670654297 6123.7353515625 142.52857971191406 5309.73779296875 144.045654296875 10841.078125 144.2601776123047 4339.3779296875 145.0535430908203 73909.0078125 151.49429321289062 6313.13671875 157.46563720703125 7979.8955078125 160.07723999023438 58999.6640625 163.21876525878906 5017.7666015625 166.2372283935547 7824.2275390625 192.3606414794922 8811.861328125 196.71597290039062 5710.880859375 198.3489227294922 6653.3251953125 198.40333557128906 6761.94482421875 199.17491149902344 9886.49609375 199.73777770996094 5172.86474609375 199.7646484375 12840.93359375 199.7976837158203 9600.8525390625 199.8351593017578 9656.1884765625 199.8740692138672 7205.57568359375 199.89739990234375 12285.37109375 199.92686462402344 10706.5478515625 199.96282958984375 5773.5986328125 199.97853088378906 8467.9228515625 200.00711059570312 9036.037109375 200.0599822998047 6530.51904296875 200.14598083496094 5008.57666015625 203.2588348388672 4983.61669921875 204.0666961669922 402957.0625 205.2294158935547 10388.0234375 235.5183563232422 4711.373046875 254.21066284179688 4841.3935546875 259.7445983886719 10307.21875 271.26129150390625 13634.802734375 273.6096496582031 10587.7216796875 277.2215881347656 5529.89013671875 283.8640441894531 14768.646484375 306.7698669433594 5632.6611328125 330.17840576171875 6693.5576171875 330.37615966796875 7644.44140625 330.4225769042969 5745.93359375 330.51763916015625 6249.05517578125 339.2557373046875 12369.9755859375 340.8497314453125 5868.75537109375 340.89459228515625 34719.9296875 341.0119934082031 8796.9541015625 354.29803466796875 16351.109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677441 PEPMASS=409.140594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677441 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677441 SCANS=820 100.94032287597656 4561.466796875 114.61184692382812 4802.720703125 115.28050231933594 4615.58447265625 119.57762145996094 5859.943359375 122.22589874267578 5499.08544921875 128.5337371826172 4793.1708984375 129.36264038085938 5096.9599609375 132.47552490234375 10642.958984375 132.48377990722656 11311.0703125 132.50616455078125 7107.98876953125 132.51905822753906 10168.478515625 132.55319213867188 8367.6669921875 132.56396484375 7376.51416015625 132.62197875976562 8415.9375 144.0455780029297 14653.48828125 145.05300903320312 97475.1171875 147.16357421875 5021.5595703125 150.2639617919922 5544.6923828125 160.07652282714844 99771.34375 166.52755737304688 9494.6640625 175.29364013671875 5156.35302734375 190.17054748535156 4943.34716796875 192.33839416503906 6949.68798828125 197.8842315673828 10980.7158203125 197.90411376953125 10092.0966796875 197.9354705810547 8896.484375 197.94703674316406 5915.79541015625 197.96420288085938 8189.2119140625 197.991943359375 12227.4404296875 198.01162719726562 10954.994140625 198.03846740722656 9225.4560546875 198.0619354248047 12136.7978515625 198.09776306152344 9185.580078125 198.14468383789062 11224.8017578125 198.22357177734375 8360.34375 199.61639404296875 12307.3662109375 204.06619262695312 547632.4375 205.58566284179688 7246.138671875 214.9716033935547 5361.32275390625 227.9316864013672 4752.7197265625 238.7589111328125 5223.0556640625 260.19451904296875 8987.4501953125 262.5455627441406 4550.63623046875 271.2270812988281 6718.494140625 273.613525390625 6438.28515625 276.6751708984375 5738.2021484375 280.343994140625 6393.34375 283.8634948730469 12151.0244140625 284.0335998535156 4234.76318359375 327.22308349609375 5333.3369140625 327.2939758300781 9258.1796875 339.8427734375 10121.7138671875 341.0260009765625 5893.806640625 341.0747985839844 34168.24609375 348.9701232910156 8108.24072265625 354.26177978515625 13396.1064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677442 PEPMASS=431.121918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677442 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677442 SCANS=824 107.505126953125 6145.25390625 131.2425079345703 6399.19384765625 132.44715881347656 4172.369140625 132.48057556152344 6410.94970703125 132.49661254882812 8918.8037109375 132.51495361328125 9114.599609375 132.5470733642578 8493.6884765625 132.55972290039062 9884.9560546875 132.5829315185547 7711.06982421875 132.5968780517578 8184.595703125 132.60812377929688 7045.8798828125 132.61915588378906 6805.43505859375 132.65330505371094 9194.3203125 132.66452026367188 5852.79833984375 137.4673614501953 4641.7158203125 150.5885009765625 5756.416015625 159.56561279296875 4735.6708984375 166.521484375 6589.20068359375 173.56907653808594 5876.43896484375 176.93055725097656 4870.216796875 187.43844604492188 5139.62646484375 192.31857299804688 4962.69873046875 197.91702270507812 15188.6708984375 197.9512176513672 10173.0830078125 197.99476623535156 13131.2919921875 198.0576171875 12168.173828125 198.08706665039062 9451.431640625 198.1120147705078 11279.3974609375 198.12982177734375 5731.50732421875 198.14443969726562 6367.11572265625 198.17408752441406 7845.9208984375 198.19276428222656 10873.921875 198.2727508544922 6649.29931640625 198.82046508789062 8457.7783203125 199.61517333984375 12227.7890625 205.5824737548828 5436.1787109375 223.0028533935547 5401.9697265625 234.93544006347656 5001.83837890625 247.18756103515625 5728.50732421875 250.16525268554688 5051.869140625 256.6151428222656 5638.43212890625 260.1901550292969 9386.421875 271.2006530761719 10898.1787109375 283.8638610839844 21623.55078125 300.2433166503906 5457.7353515625 327.2063903808594 4486.365234375 327.2861022949219 7070.55029296875 327.32745361328125 5309.7861328125 339.840087890625 9161.3193359375 339.8680419921875 5451.8046875 340.9697265625 6869.99951171875 341.0636291503906 14700.890625 341.10650634765625 25185.6640625 354.2210388183594 12263.7822265625 382.7076721191406 5331.26123046875 410.81341552734375 5438.47705078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677443 PEPMASS=409.141083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep2_190203172649.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677443 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677443 SCANS=802 119.68498229980469 4528.138671875 121.21975708007812 4718.01513671875 131.27157592773438 8556.294921875 133.75738525390625 11418.7822265625 133.7662811279297 9588.2041015625 133.80096435546875 9192.4951171875 133.8251953125 7135.00439453125 133.83535766601562 9067.1455078125 133.858642578125 9921.9970703125 133.87765502929688 6649.66357421875 133.89466857910156 5249.49609375 133.912353515625 6512.091796875 133.919189453125 6378.6044921875 133.9668731689453 5618.5859375 144.04566955566406 17635.376953125 144.8076171875 4929.15869140625 145.0535125732422 114461.7734375 157.46656799316406 8123.73095703125 160.0769500732422 89618.3203125 166.25286865234375 7305.8330078125 192.361572265625 11354.4091796875 198.39573669433594 7305.23681640625 199.16653442382812 9307.1904296875 199.78431701660156 8584.2587890625 199.80380249023438 12417.4638671875 199.82179260253906 6539.322265625 199.88436889648438 13446.0654296875 199.9271240234375 8952.974609375 199.97264099121094 10828.744140625 200.00631713867188 9809.962890625 200.0564422607422 6948.87353515625 200.08627319335938 9002.6962890625 204.06668090820312 559842.0625 227.5348663330078 5228.5634765625 259.7699890136719 6776.0029296875 264.31243896484375 5206.0517578125 271.2603454589844 16038.94140625 278.6546936035156 4894.2236328125 282.1578063964844 5760.67529296875 283.8636474609375 12987.6328125 306.4740295410156 5976.7294921875 330.27935791015625 7345.1796875 330.4046936035156 6316.62548828125 330.4549255371094 6722.7783203125 339.2876892089844 9671.54296875 340.8955993652344 37932.58203125 354.3009338378906 16093.94140625 384.7276916503906 6047.22998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677444 PEPMASS=409.140594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677444 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677444 SCANS=819 106.90371704101562 4631.25927734375 132.92555236816406 5361.931640625 132.93626403808594 8205.3203125 132.9604034423828 12220.234375 132.9904022216797 4296.73779296875 133.00405883789062 8592.6484375 133.0252227783203 10747.94921875 133.0527801513672 6445.32861328125 133.06179809570312 7455.65380859375 133.10629272460938 5625.7734375 142.1422882080078 4982.13525390625 144.04544067382812 15744.021484375 145.05319213867188 123049.4375 156.09774780273438 5072.31982421875 160.07664489746094 88988.0234375 173.11895751953125 4553.771484375 180.9472198486328 4748.9677734375 186.7986297607422 4785.0732421875 192.320068359375 7887.166015625 192.33865356445312 6014.0908203125 198.5567626953125 9402.931640625 198.57676696777344 13489.9052734375 198.60804748535156 6956.74169921875 198.63262939453125 8797.43359375 198.65943908691406 11585.595703125 198.68429565429688 6087.60986328125 198.7230224609375 8225.4111328125 198.7522430419922 8277.4833984375 198.77578735351562 12791.2060546875 198.81886291503906 10075.322265625 198.8377227783203 6717.001953125 198.93624877929688 5146.61376953125 199.1090087890625 6247.62548828125 199.61160278320312 11026.705078125 204.06626892089844 586535.25 205.5703582763672 8012.41162109375 237.9317169189453 4708.9580078125 239.73680114746094 4877.587890625 260.17645263671875 9067.2158203125 271.1953430175781 6249.47021484375 271.2274169921875 10607.779296875 273.6097412109375 8442.1357421875 277.8183898925781 5816.4462890625 281.5872497558594 5214.39990234375 283.8651123046875 15765.16015625 319.2817687988281 5025.71875 328.37652587890625 11831.484375 328.5847473144531 9588.90625 339.8219299316406 14887.03515625 340.888427734375 6155.732421875 340.9679870605469 6707.06640625 341.0644836425781 16893.45703125 341.1061706542969 24298.146484375 354.2538146972656 12184.572265625 376.3548278808594 5990.49853515625 383.41668701171875 5333.09716796875 407.7663879394531 5672.97900390625 410.8478088378906 7536.89892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677445 PEPMASS=409.141449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_plasma_neg_rep3_190203174253.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677445 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677445 SCANS=797 112.19354248046875 5019.71142578125 113.52921295166016 5587.75830078125 115.44403076171875 4955.3408203125 133.73818969726562 6597.41357421875 133.75303649902344 9656.88671875 133.77149963378906 11704.265625 133.8004913330078 7947.10400390625 133.8296356201172 4467.078125 133.840087890625 8385.666015625 133.86099243164062 7459.2470703125 133.87216186523438 6415.24365234375 133.9176025390625 4987.18408203125 133.96165466308594 4978.6298828125 144.0452880859375 20726.125 145.05352783203125 192560.15625 154.91986083984375 4571.74462890625 157.97291564941406 6112.4677734375 160.07691955566406 133924.34375 166.24185180664062 7893.1259765625 192.3626708984375 10261.6328125 199.17022705078125 11815.9462890625 199.78990173339844 9410.89453125 199.8193359375 10627.4599609375 199.84219360351562 7601.03564453125 199.87049865722656 10143.544921875 199.9378662109375 9729.1728515625 199.98291015625 8534.3662109375 200.02166748046875 7736.65185546875 200.10287475585938 4602.255859375 200.13226318359375 6417.07470703125 204.06671142578125 797429.25 205.2357940673828 6068.3017578125 214.3290557861328 5751.83984375 259.7515563964844 12644.806640625 271.2608947753906 15938.748046875 273.6139221191406 6283.5068359375 278.9759521484375 4998.86572265625 279.93310546875 5266.7724609375 280.02294921875 6058.44970703125 280.1009521484375 7027.8232421875 280.6633605957031 4834.833984375 281.3394775390625 4676.47021484375 283.8623046875 12357.744140625 284.662353515625 4689.0166015625 297.9443054199219 5799.380859375 306.4804382324219 5783.40234375 327.8467102050781 5132.744140625 330.30743408203125 6736.81689453125 330.5074768066406 4683.6708984375 330.53662109375 5844.177734375 339.2680358886719 11153.95703125 340.89508056640625 31877.45703125 348.9996643066406 5475.3291015625 354.29974365234375 14487.7021484375 397.86761474609375 5200.37353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677446 PEPMASS=204.067108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677446 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677446 SCANS=858 55.36131286621094 4915.21240234375 55.605613708496094 9931.0947265625 55.61091995239258 14408.724609375 55.6150016784668 17129.21484375 55.617557525634766 19598.544921875 55.62288284301758 18992.291015625 55.62855529785156 26406.248046875 55.63084411621094 26445.154296875 55.63459777832031 21062.08203125 55.63850021362305 13618.2255859375 55.64125442504883 32767.41796875 55.64380645751953 15637.19140625 55.64609146118164 21928.279296875 55.64914321899414 13138.744140625 55.65408706665039 21960.751953125 55.65694046020508 17759.009765625 55.66203689575195 12463.31640625 55.66602325439453 17323.203125 55.6740608215332 17179.025390625 55.67807388305664 9599.3857421875 55.681663513183594 11749.6240234375 55.68415832519531 14994.8525390625 55.6869010925293 11529.3203125 55.69049072265625 9514.90234375 55.693565368652344 15280.7919921875 55.695926666259766 12998.625 55.699161529541016 9087.6484375 55.702457427978516 8323.2861328125 55.705589294433594 13320.8603515625 55.70783233642578 11351.1083984375 55.710899353027344 8143.84375 55.71444320678711 7686.26611328125 55.71763229370117 11521.5576171875 55.72047805786133 5462.96044921875 55.73242950439453 4877.087890625 55.741798400878906 6166.34521484375 55.75290298461914 5159.3935546875 59.329689025878906 6330.7529296875 59.34885025024414 4153.19873046875 63.02897262573242 4602.5 65.83232879638672 5179.6416015625 66.07209014892578 5437.22119140625 70.17582702636719 5256.61865234375 71.4324951171875 10335.4169921875 71.43505859375 9950.966796875 71.43946075439453 8063.6591796875 71.44450378417969 12438.8740234375 71.44705963134766 14809.6064453125 71.45166778564453 23702.30078125 71.45697021484375 7334.6708984375 71.4613037109375 12584.9951171875 71.466064453125 13829.537109375 71.47338104248047 12005.15234375 71.4839859008789 16519.33984375 71.48995208740234 5974.83251953125 71.49659729003906 10112.076171875 71.50141906738281 14030.2705078125 71.50774383544922 10443.4091796875 71.51451873779297 12574.3095703125 71.52079772949219 7772.77587890625 71.52511596679688 13244.0732421875 71.53239440917969 12468.6328125 71.53858947753906 7051.49609375 71.54240417480469 8786.8564453125 71.55034637451172 6781.88720703125 71.55967712402344 8447.7275390625 75.83328247070312 4556.4755859375 83.92354583740234 4982.775390625 85.17962646484375 12372.0693359375 85.1862564086914 11123.900390625 85.19956970214844 7137.9287109375 92.14324188232422 5074.39208984375 95.09521484375 7601.80712890625 95.10882568359375 7227.30029296875 95.12227630615234 15303.974609375 95.13675689697266 10800.4580078125 95.14903259277344 14782.90234375 95.15837860107422 4926.2099609375 95.17066192626953 11282.166015625 95.19105529785156 5865.2099609375 95.19844818115234 9688.287109375 95.20781707763672 7947.39794921875 95.21879577636719 9486.0078125 95.22914123535156 5816.50341796875 95.23472595214844 6131.80029296875 95.2461929321289 10624.2421875 95.25641632080078 6397.31591796875 95.26190948486328 5749.16845703125 95.28763580322266 6015.64697265625 97.9563217163086 4755.45556640625 107.31588745117188 4795.697265625 130.8105926513672 4986.96533203125 131.2429656982422 5160.56591796875 131.25759887695312 5978.20947265625 132.8462677001953 11648.85546875 132.85800170898438 8110.02001953125 132.88967895507812 10384.8212890625 132.8980712890625 6779.32568359375 132.9176025390625 5395.697265625 132.92568969726562 6759.26171875 132.94854736328125 6434.34033203125 132.96652221679688 9651.7705078125 132.9955291748047 6441.36767578125 144.04531860351562 7706.15478515625 145.05374145507812 800931.25 159.9723663330078 5277.212890625 159.97703552246094 8531.9140625 159.9829559326172 10324.1884765625 159.99082946777344 5651.6240234375 159.9951934814453 10062.0126953125 160.00189208984375 8608.1943359375 160.00772094726562 10467.931640625 160.01406860351562 10539.623046875 160.0205841064453 11360.451171875 160.02577209472656 17736.72265625 160.03292846679688 13993.9677734375 160.0382537841797 20809.37109375 160.0445556640625 18574.5 160.05055236816406 21791.078125 160.05662536621094 17703.134765625 160.07725524902344 3589604.5 160.09974670410156 21058.13671875 160.10597229003906 18020.779296875 160.11143493652344 22238.771484375 160.11817932128906 15118.509765625 160.1239471435547 15260.3310546875 160.12994384765625 14810.2568359375 160.1372833251953 9972.4091796875 160.14193725585938 14522.1796875 160.15567016601562 7456.19482421875 160.16033935546875 11279.22265625 160.18479919433594 8088.458984375 165.96388244628906 5256.03759765625 165.9745635986328 5000.65625 168.2256622314453 5252.89208984375 173.5878143310547 6676.45947265625 189.0439453125 9728.185546875 192.34339904785156 11320.9609375 198.425537109375 7980.2470703125 198.4443359375 12305.8271484375 198.4849853515625 12538.9951171875 198.52369689941406 13099.6240234375 198.5692596435547 11141.4013671875 198.5914306640625 6042.734375 198.614501953125 12016.89453125 198.69725036621094 11218.400390625 198.77745056152344 6251.44873046875 198.8588104248047 6332.4462890625 199.4372100830078 12947.7548828125 205.583984375 7227.1533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677447 PEPMASS=409.141388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677447 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677447 SCANS=855 102.70381927490234 5689.25390625 107.89601135253906 4564.05517578125 120.51307678222656 4389.509765625 131.24314880371094 6206.08154296875 131.49905395507812 4436.5791015625 132.84629821777344 9052.1708984375 132.86964416503906 7155.21826171875 132.87899780273438 5985.3291015625 132.9007568359375 7209.349609375 132.91348266601562 9994.939453125 132.93560791015625 9565.2880859375 132.96852111816406 8896.755859375 133.01336669921875 10372.17578125 134.13609313964844 4286.259765625 144.046142578125 13106.9609375 145.05374145507812 106422.265625 156.99411010742188 4372.548828125 159.59646606445312 5655.57421875 160.07711791992188 106340.625 166.27145385742188 5271.79541015625 168.1656036376953 5036.47314453125 169.04566955566406 5592.05810546875 173.6004638671875 4430.28125 191.07725524902344 11946.9599609375 191.09194946289062 18421.935546875 191.1102752685547 19737.287109375 191.11753845214844 19649.376953125 191.1447296142578 13240.3271484375 192.3201446533203 9202.52734375 198.42373657226562 6808.841796875 198.44654846191406 9834.2216796875 198.52415466308594 12818.9599609375 198.5445098876953 10952.7080078125 198.58363342285156 13578.73828125 198.62637329101562 8796.328125 198.64649963378906 18971.232421875 198.7072296142578 8006.8505859375 198.72755432128906 9914.0400390625 198.7900390625 8322.9140625 199.44009399414062 9900.1787109375 204.06692504882812 647083.8125 240.24407958984375 5728.9091796875 260.20184326171875 12646.8935546875 271.20263671875 13133.404296875 273.61053466796875 8694.166015625 279.9024353027344 7821.8623046875 283.8628234863281 13002.1181640625 328.15704345703125 10739.109375 328.2825622558594 8579.3837890625 328.371337890625 7260.236328125 339.85345458984375 13912.3359375 340.7109375 31816.578125 354.2272644042969 13275.623046875 364.83306884765625 5079.96484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677448 PEPMASS=431.123016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677448 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677448 SCANS=1178 109.03441619873047 5320.2314453125 131.24481201171875 9682.46484375 132.76148986816406 5161.48095703125 132.77142333984375 5867.08984375 132.7861785888672 5352.96826171875 132.79771423339844 7070.7060546875 132.81130981445312 11128.275390625 132.8261260986328 7399.9375 132.8543243408203 10041.611328125 132.8642120361328 6795.833984375 132.87867736816406 6923.6142578125 132.9159698486328 6534.201171875 132.92286682128906 4620.22314453125 132.96075439453125 6418.82421875 133.44198608398438 4860.482421875 160.919921875 4885.52978515625 166.53321838378906 6392.90478515625 190.3939666748047 5801.34228515625 191.10939025878906 22971.888671875 191.1222686767578 26518.275390625 191.1475067138672 11552.2939453125 192.32229614257812 7993.5966796875 198.3199462890625 5795.4326171875 198.35879516601562 10766.5576171875 198.38746643066406 11840.001953125 198.4111328125 6298.5244140625 198.43238830566406 6077.458984375 198.44386291503906 6938.541015625 198.46238708496094 11315.66796875 198.48072814941406 6693.54248046875 198.4969940185547 9487.5498046875 198.51072692871094 10564.3671875 198.57650756835938 10287.203125 198.59326171875 9179.9130859375 198.79249572753906 5433.85546875 199.44044494628906 16954.154296875 202.4563751220703 6077.33984375 205.59593200683594 7448.46533203125 260.2068786621094 14453.06640625 271.2072448730469 12403.5283203125 280.1268615722656 4978.125 280.3133544921875 5694.09033203125 280.36163330078125 7124.69921875 280.4197998046875 5463.39208984375 283.86334228515625 16154.26953125 284.14739990234375 5260.18408203125 320.5039978027344 5199.13818359375 328.0313415527344 6022.28369140625 328.1474609375 7751.57568359375 339.8648681640625 12519.443359375 340.76068115234375 34621.859375 354.2294921875 15018.490234375 384.6435546875 6872.810546875 385.11737060546875 252684.390625 410.82220458984375 7379.64208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677449 PEPMASS=204.066864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep1_190206091022.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677449 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677449 SCANS=834 55.9502067565918 5096.8349609375 55.95132827758789 6367.52978515625 55.95390319824219 11633.916015625 55.96552658081055 25557.91796875 55.969871520996094 7171.48193359375 55.972740173339844 18217.384765625 55.9775390625 40052.60546875 55.984500885009766 22838.00390625 55.987518310546875 22438.302734375 55.9903450012207 7737.77294921875 55.993873596191406 14161.392578125 55.998165130615234 18134.748046875 56.001426696777344 27687.990234375 56.0063362121582 5391.53564453125 56.00969314575195 9702.2880859375 56.01345443725586 14338.2421875 56.02252197265625 21150.5859375 56.02870178222656 14680.7177734375 56.03486251831055 19997.07421875 56.0410270690918 13752.6943359375 56.046993255615234 17628.923828125 56.05015182495117 6049.7353515625 56.05305862426758 9119.212890625 56.059165954589844 11867.6865234375 56.06513977050781 6988.06689453125 56.07146453857422 9274.9326171875 56.0772819519043 6924.63330078125 69.95902252197266 5019.90087890625 71.8798828125 13280.609375 71.88946533203125 11410.150390625 71.89666748046875 25145.17578125 71.90068054199219 17807.162109375 71.90705108642578 12997.041015625 71.91057586669922 12136.3759765625 71.91465759277344 7377.72998046875 71.92105102539062 10998.994140625 71.92642211914062 6747.4736328125 71.93113708496094 17561.794921875 71.94442749023438 9105.06640625 71.95436096191406 8567.9921875 71.96208953857422 15604.89453125 71.97074890136719 10179.240234375 71.98020935058594 15293.81640625 71.98845672607422 10337.291015625 71.99775695800781 10023.013671875 85.14737701416016 5580.25146484375 85.15355682373047 17497.50390625 85.16685485839844 5814.20849609375 95.68896484375 8473.908203125 95.69557189941406 7328.88330078125 95.713623046875 12667.078125 95.72078704833984 17926.349609375 95.73003387451172 7575.0048828125 95.73554992675781 12832.4287109375 95.75165557861328 8548.2041015625 95.76718139648438 9010.1943359375 95.7752685546875 7076.33837890625 95.78848266601562 9026.9296875 95.79310607910156 4935.4306640625 95.80436706542969 7365.0126953125 95.8155746459961 12247.4140625 95.82891082763672 5189.17041015625 95.83428955078125 4673.86865234375 95.84292602539062 9095.625 102.69673156738281 7846.73681640625 120.96842193603516 4945.24951171875 121.87601470947266 5557.681640625 131.23712158203125 8687.0224609375 133.68185424804688 9537.353515625 133.69577026367188 6546.392578125 133.72763061523438 11355.171875 133.757080078125 7481.5712890625 133.7809295654297 8605.822265625 133.79403686523438 10357.6494140625 133.8279266357422 8070.5703125 134.73707580566406 4412.68408203125 142.2586669921875 4839.90283203125 144.0453643798828 9275.9404296875 145.05364990234375 798787.3125 145.1358184814453 7465.43408203125 159.48423767089844 5172.05615234375 159.49192810058594 7107.43115234375 159.96592712402344 5087.6181640625 159.9708251953125 7807.8330078125 159.9775390625 6722.197265625 159.9831085205078 8016.19921875 159.9950714111328 10730.6435546875 160.00189208984375 9284.384765625 160.0076446533203 11347.84765625 160.01446533203125 10095.1083984375 160.0199432373047 13222.6142578125 160.02609252929688 14999.033203125 160.03314208984375 14161.609375 160.03805541992188 21499.333984375 160.04580688476562 16913.814453125 160.05007934570312 26013.83984375 160.056396484375 12934.798828125 160.0771484375 3739878.25 160.09939575195312 23778.119140625 160.1067352294922 16687.705078125 160.11138916015625 20940.5 160.1181182861328 16246.3154296875 160.1235809326172 19104.25 160.13156127929688 10574.6689453125 160.13589477539062 13970.7646484375 160.14239501953125 11528.5400390625 160.1484832763672 10921.40625 160.154296875 10837.7578125 160.16195678710938 6753.716796875 160.16644287109375 9674.8798828125 160.17364501953125 6250.0712890625 160.17880249023438 7685.3251953125 160.186279296875 5037.66845703125 160.19107055664062 7134.52734375 173.56121826171875 7102.73486328125 192.31097412109375 11501.05078125 198.63658142089844 7831.962890625 199.4190216064453 11978.48046875 199.67820739746094 9191.9150390625 199.7042999267578 11269.466796875 199.7575225830078 13457.5693359375 199.81150817871094 8696.640625 199.85513305664062 14643.5478515625 199.9410400390625 8363.1591796875 214.26876831054688 6565.43115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677450 PEPMASS=409.1409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep1_190206091022.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677450 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677450 SCANS=832 103.38591766357422 4665.20458984375 131.2483367919922 6167.6220703125 133.68991088867188 7940.28857421875 133.7169952392578 5749.1435546875 133.7383575439453 12918.7880859375 133.76400756835938 6919.03173828125 133.77496337890625 8396.587890625 133.8280792236328 10129.17578125 133.8472137451172 5105.0908203125 136.9677734375 6131.34814453125 143.37855529785156 4178.18701171875 144.0457000732422 16476.8125 145.0534210205078 103664.75 160.07696533203125 109625.9609375 165.18051147460938 6009.01708984375 198.6394805908203 6401.61865234375 199.4189453125 12502.029296875 199.76124572753906 15621.978515625 199.81390380859375 8748.6298828125 199.85081481933594 9786.783203125 199.87249755859375 8080.6015625 199.92147827148438 10288.4716796875 199.93101501464844 11128.5546875 199.95596313476562 5391.80810546875 199.96878051757812 6053.8115234375 200.01145935058594 10015.087890625 200.0939483642578 6094.1328125 204.06671142578125 610625.6875 208.20925903320312 6245.94140625 236.00241088867188 4672.27734375 241.35108947753906 4925.2734375 253.8912811279297 4306.560546875 260.2196044921875 11620.572265625 263.08917236328125 6022.9013671875 271.2166442871094 11387.5947265625 277.6190490722656 7174.63037109375 281.173095703125 5010.77685546875 283.86492919921875 16583.62109375 330.27008056640625 5532.40869140625 330.3326721191406 6010.70263671875 330.36981201171875 10092.2421875 330.5421447753906 6795.802734375 339.87890625 16426.7421875 340.66552734375 35991.79296875 348.94158935546875 6800.5888671875 354.2441101074219 11679.400390625 410.8353576660156 6454.6083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677451 PEPMASS=204.067001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677451 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677451 SCANS=835 55.569374084472656 7496.6533203125 55.57247543334961 5044.18701171875 55.57596206665039 5754.32080078125 55.579437255859375 17036.998046875 55.581336975097656 18864.650390625 55.58424758911133 13065.5185546875 55.58757019042969 10183.15234375 55.59156799316406 31366.140625 55.59296417236328 29237.8203125 55.596370697021484 6401.60546875 55.60128402709961 16964.134765625 55.60480880737305 17651.65625 55.609031677246094 24820.890625 55.61509323120117 22984.203125 55.61807632446289 11159.541015625 55.62220764160156 8034.85205078125 55.62508773803711 21482.490234375 55.629146575927734 8866.052734375 55.63472366333008 21764.93359375 55.638755798339844 19854.55859375 55.64100646972656 13861.74609375 55.64439392089844 20125.71875 55.64688491821289 11171.6220703125 55.65163040161133 13844.474609375 55.657432556152344 14451.890625 55.66151809692383 6310.54736328125 55.66413879394531 14817.048828125 55.66667938232422 13082.2041015625 55.67609405517578 9491.3193359375 55.67953872680664 9487.767578125 55.68461227416992 4746.0966796875 55.68783187866211 7138.59765625 55.69211196899414 10150.158203125 55.69581604003906 8550.3994140625 55.70429992675781 6244.48583984375 55.709285736083984 7102.4453125 55.71653747558594 5382.6025390625 55.73106384277344 6717.689453125 55.73514938354492 6130.7548828125 58.15955352783203 4874.25244140625 60.0614128112793 5313.18505859375 67.03712463378906 4780.08056640625 71.383544921875 6109.66796875 71.38590240478516 7143.13720703125 71.3906021118164 8698.619140625 71.40074920654297 18136.412109375 71.40335845947266 17067.712890625 71.40824890136719 8022.751953125 71.4131851196289 9922.0869140625 71.41865539550781 14076.7431640625 71.42658996582031 11236.931640625 71.4303207397461 11867.8154296875 71.43524169921875 8246.4072265625 71.4400863647461 7785.42724609375 71.44613647460938 8502.3271484375 71.45589447021484 7936.7509765625 71.46115112304688 24148.470703125 71.46780395507812 9133.4677734375 71.4720687866211 5835.31884765625 71.4770278930664 12442.41015625 71.48200225830078 11144.3369140625 71.49420166015625 8337.025390625 71.50003051757812 9089.5458984375 71.50544738769531 6206.71484375 71.50989532470703 5559.3330078125 71.5229263305664 7472.6787109375 71.54156494140625 6773.3828125 71.54481506347656 4521.52294921875 71.57573699951172 5173.72119140625 77.38378143310547 4776.9677734375 85.1752700805664 7570.716796875 85.18252563476562 14485.2275390625 85.19591522216797 7037.23486328125 95.05561065673828 9219.443359375 95.07372283935547 10091.009765625 95.08174133300781 11413.7412109375 95.08560943603516 7502.99755859375 95.09031677246094 7859.1044921875 95.09815216064453 6980.103515625 95.10226440429688 6856.5302734375 95.1172103881836 5929.8828125 95.1244125366211 4939.796875 95.13092041015625 10996.3876953125 95.13562774658203 7465.052734375 95.1448745727539 10342.6455078125 95.16184997558594 7471.09716796875 95.17328643798828 8238.0107421875 95.1882553100586 8887.4384765625 95.2061996459961 5676.91943359375 95.23222351074219 6855.919921875 95.28668975830078 5359.94921875 103.70272827148438 4829.18408203125 113.89306640625 5295.7080078125 120.92375946044922 5473.2822265625 123.22954559326172 4612.47509765625 128.15003967285156 4519.20068359375 131.24905395507812 8244.8115234375 132.75308227539062 5984.4423828125 132.7609405517578 7049.6357421875 132.7821807861328 10048.4169921875 132.79640197753906 10757.1630859375 132.82373046875 4556.71728515625 132.85838317871094 10844.298828125 132.8868865966797 6852.41552734375 132.91319274902344 9943.8896484375 133.07020568847656 5129.81982421875 137.0154571533203 4738.75830078125 137.62269592285156 5708.85986328125 137.95974731445312 4475.810546875 145.05374145507812 428951.78125 155.29847717285156 4293.01123046875 160.01983642578125 8237.6552734375 160.03262329101562 7231.7734375 160.03857421875 9130.9296875 160.04415893554688 12101.4365234375 160.05105590820312 8910.857421875 160.05612182617188 8542.54296875 160.0772247314453 2032725.0 160.10519409179688 14239.1640625 160.1117706298828 10158.302734375 160.11805725097656 8141.42822265625 160.123779296875 9504.1376953125 160.13096618652344 5714.1279296875 160.13583374023438 8066.14990234375 189.04315185546875 48073.62109375 192.33047485351562 9909.900390625 198.31884765625 6955.41357421875 198.33795166015625 13109.06640625 198.36495971679688 8331.81640625 198.42120361328125 10208.1298828125 198.44607543945312 10529.04296875 198.47828674316406 6690.22607421875 198.50010681152344 12022.3955078125 198.5403289794922 6282.55859375 198.56130981445312 10642.25390625 198.65072631835938 5399.5419921875 198.7393798828125 5370.97021484375 198.84303283691406 6172.68701171875 199.43991088867188 10399.5771484375 205.5840606689453 8684.5703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677452 PEPMASS=409.14151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677452 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677452 SCANS=836 103.24299621582031 5300.93798828125 117.47654724121094 5191.51904296875 131.2523193359375 6790.4501953125 132.7396697998047 7197.263671875 132.7662353515625 9029.8701171875 132.78378295898438 9490.8134765625 132.79371643066406 5435.796875 132.8153076171875 11045.12109375 132.8389129638672 4549.15283203125 132.8503875732422 8525.5224609375 132.87693786621094 5144.1552734375 132.8948516845703 7060.71533203125 132.90374755859375 5116.3525390625 132.9372100830078 5590.5244140625 135.5018768310547 6637.3642578125 144.04629516601562 11169.7890625 145.0536651611328 82332.1015625 153.910400390625 4846.5654296875 160.0770263671875 74163.796875 163.71823120117188 5552.67626953125 166.52569580078125 7545.36865234375 166.53529357910156 4020.043212890625 191.0810089111328 11397.6162109375 191.1045684814453 18854.837890625 191.11282348632812 18719.220703125 191.13116455078125 17596.96484375 192.33563232421875 8499.0126953125 192.3488311767578 5750.15625 198.28089904785156 6967.234375 198.3110809326172 8214.328125 198.34365844726562 8425.560546875 198.35899353027344 15084.4462890625 198.40016174316406 13516.267578125 198.46377563476562 13217.408203125 198.49148559570312 6003.3994140625 198.51522827148438 7075.89990234375 198.54296875 9390.4794921875 198.6232452392578 8674.8017578125 199.44239807128906 12850.3203125 199.59152221679688 5008.0703125 201.2809295654297 4707.11328125 204.0669403076172 507299.875 205.5876007080078 9700.6982421875 211.5133819580078 4913.4140625 211.5680389404297 4660.16748046875 247.31051635742188 5024.4482421875 248.90467834472656 4886.06201171875 260.1986083984375 7784.31591796875 271.2221374511719 15373.9033203125 280.95526123046875 8388.146484375 281.4122314453125 5357.11474609375 283.8626403808594 16728.115234375 327.9599914550781 8777.1005859375 328.0866394042969 7260.92236328125 328.1539611816406 5858.7724609375 338.8057861328125 4860.91015625 339.84906005859375 11905.490234375 340.7232666015625 33665.73828125 340.7609558105469 14195.1142578125 354.2486572265625 14453.490234375 395.60015869140625 5847.52392578125 410.83917236328125 8038.3076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677453 PEPMASS=204.066742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep2_190206092325.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677453 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677453 SCANS=839 54.41157531738281 4997.60107421875 55.934730529785156 5627.7216796875 55.938079833984375 6550.8173828125 55.9445686340332 16714.771484375 55.946685791015625 19220.974609375 55.949886322021484 18344.01171875 55.95454788208008 26178.306640625 55.95839309692383 14280.2314453125 55.962196350097656 24663.595703125 55.96434783935547 8759.0107421875 55.9669075012207 29484.36328125 55.97183609008789 29502.052734375 55.97483444213867 11493.3408203125 55.97587966918945 10498.517578125 55.9818000793457 14795.2783203125 55.98473358154297 8775.544921875 55.987606048583984 14490.380859375 55.992576599121094 14671.8388671875 55.996578216552734 28813.251953125 56.00060272216797 18931.306640625 56.0088005065918 20622.943359375 56.012542724609375 14273.171875 56.02020263671875 12354.5849609375 56.02251434326172 9593.1513671875 56.025001525878906 11128.5908203125 56.027645111083984 9821.9267578125 56.031978607177734 13047.443359375 56.03484344482422 11670.3173828125 56.03772735595703 5448.67041015625 56.03969192504883 7759.49560546875 56.04400634765625 7842.64697265625 56.04936599731445 6112.1279296875 56.05216598510742 6941.14306640625 56.056026458740234 5762.13037109375 56.0590705871582 8226.0791015625 56.06188201904297 5148.68701171875 56.06765365600586 5195.3955078125 56.07139587402344 6786.107421875 66.2113037109375 4764.29052734375 67.61151123046875 5354.72802734375 71.85665893554688 10277.1044921875 71.86138153076172 9389.228515625 71.8691635131836 12625.50390625 71.87016296386719 12661.7216796875 71.87651824951172 9418.943359375 71.87924194335938 17840.646484375 71.8833236694336 12961.32421875 71.88695526123047 8998.435546875 71.89122009277344 11246.537109375 71.89718627929688 12211.494140625 71.90259552001953 6599.87890625 71.90677642822266 11186.3134765625 71.91345977783203 8571.9189453125 71.9181900024414 9842.4833984375 71.9271469116211 21767.083984375 71.93622589111328 8651.3759765625 71.94577026367188 13438.8876953125 71.9583740234375 5896.9755859375 71.96025085449219 5678.63916015625 71.96436309814453 9144.119140625 71.97745513916016 7870.26416015625 71.9823989868164 9713.5341796875 71.99313354492188 9662.3037109375 75.34488677978516 5652.98193359375 83.2041244506836 4803.078125 85.1528091430664 5596.75 85.15963745117188 15449.216796875 86.71083068847656 5786.2666015625 86.81072235107422 4640.39013671875 86.88216400146484 4569.04638671875 88.28993225097656 5962.03076171875 95.66352844238281 8607.9990234375 95.67998504638672 8260.5087890625 95.69096374511719 14888.1513671875 95.69514465332031 5798.89990234375 95.70183563232422 11992.669921875 95.7131118774414 13117.69140625 95.71902465820312 7353.84423828125 95.74195098876953 10379.4970703125 95.75113677978516 11799.04296875 95.75836181640625 5501.8310546875 95.76634216308594 9307.072265625 95.77195739746094 5202.72900390625 95.79454803466797 8916.3388671875 95.79986572265625 7362.25390625 95.82624053955078 8078.80712890625 95.83554077148438 5032.84228515625 95.86207580566406 5669.669921875 118.55679321289062 4894.65185546875 132.8039093017578 5144.876953125 133.6394805908203 4264.7294921875 133.64710998535156 9554.203125 133.665771484375 11234.05078125 133.69041442871094 7968.70751953125 133.7126922607422 6682.43115234375 133.72215270996094 11769.205078125 133.73825073242188 7619.771484375 133.77337646484375 7230.17626953125 133.8189697265625 6296.9501953125 134.93191528320312 6060.67138671875 142.51620483398438 5027.48779296875 145.0535125732422 324317.875 153.72848510742188 4424.55029296875 160.0440216064453 9191.61328125 160.05038452148438 8908.244140625 160.0769805908203 1581232.375 160.10623168945312 6580.23486328125 160.1114959716797 6131.66845703125 160.11744689941406 7169.29443359375 160.24691772460938 5566.103515625 170.19468688964844 5032.63818359375 188.30105590820312 4930.0087890625 192.31292724609375 11237.4375 199.43350219726562 8441.33203125 199.6182861328125 12320.0634765625 199.63624572753906 8986.9130859375 199.6666717529297 8491.9794921875 199.70327758789062 9489.65625 199.7209930419922 5648.421875 199.74209594726562 12297.3515625 199.78857421875 7818.38720703125 199.83306884765625 7726.52490234375 199.85302734375 12781.6103515625 199.93309020996094 7925.42333984375 205.6057891845703 9191.2490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677454 PEPMASS=409.141113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep2_190206092325.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677454 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677454 SCANS=840 111.21453857421875 5978.24658203125 118.12163543701172 4674.931640625 120.33720397949219 4269.48974609375 133.62095642089844 7086.41015625 133.6351318359375 7899.65869140625 133.6416778564453 6668.6220703125 133.64942932128906 5494.63134765625 133.65843200683594 10489.7421875 133.70494079589844 8863.439453125 133.720458984375 6408.27197265625 133.75982666015625 4955.36474609375 133.76446533203125 5632.90283203125 133.78402709960938 5924.4677734375 136.2106475830078 5847.455078125 141.2992401123047 5863.7158203125 145.05343627929688 54061.890625 160.07684326171875 56796.58203125 166.54124450683594 6238.31201171875 173.5654754638672 5531.2060546875 175.96189880371094 4812.517578125 180.78492736816406 5128.24609375 181.0587615966797 5643.74951171875 191.07614135742188 6334.59375 191.09054565429688 16151.6025390625 191.1117401123047 16578.033203125 191.12570190429688 13715.478515625 192.3170928955078 7868.328125 197.73692321777344 5344.923828125 199.43435668945312 8930.513671875 199.61712646484375 12276.8359375 199.6476287841797 6963.5830078125 199.6602325439453 9097.2626953125 199.70053100585938 10449.623046875 199.71339416503906 6638.263671875 199.73016357421875 9901.9970703125 199.76271057128906 10850.1416015625 199.81643676757812 7082.55615234375 199.84523010253906 12790.6650390625 204.0665283203125 350733.28125 205.6077423095703 7365.08203125 206.50338745117188 4034.1953125 220.2129669189453 5984.279296875 240.9102020263672 5115.54443359375 260.2255859375 12926.474609375 271.1980895996094 15084.7138671875 273.6117248535156 6164.0400390625 277.76513671875 5713.3720703125 278.4718017578125 5114.00537109375 279.9114685058594 5234.20263671875 280.12957763671875 5717.64404296875 280.2652587890625 5679.4208984375 280.2886962890625 6289.7255859375 280.68426513671875 6343.734375 283.8613586425781 13658.2451171875 295.802978515625 5380.31494140625 310.9298400878906 5249.10986328125 329.93975830078125 6416.3349609375 330.1118469238281 7126.849609375 330.23382568359375 7568.63720703125 339.8863525390625 12885.2685546875 339.9222412109375 5427.0888671875 340.5533142089844 6540.7294921875 340.64404296875 23526.845703125 340.68505859375 21268.978515625 346.8214416503906 4680.849609375 354.2155456542969 12127.05078125 357.8362121582031 5470.0947265625 410.80780029296875 7442.1318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677455 PEPMASS=431.123047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep2_190206092325.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677455 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677455 SCANS=1170 117.16612243652344 5111.0791015625 123.35408020019531 4956.55810546875 133.60443115234375 7045.83837890625 133.6484832763672 7611.2626953125 133.65882873535156 8709.908203125 133.66949462890625 8490.14453125 133.69381713867188 8335.513671875 133.72129821777344 5715.95751953125 133.76516723632812 5886.69384765625 166.54290771484375 8776.6259765625 191.0908966064453 17682.46875 191.1083526611328 19510.982421875 191.11573791503906 18871.033203125 191.1348114013672 15041.462890625 192.32241821289062 5806.4326171875 195.96788024902344 6176.2890625 198.65306091308594 9289.189453125 199.43380737304688 12136.845703125 199.5703887939453 12617.4150390625 199.62075805664062 9964.8017578125 199.63990783691406 11596.7158203125 199.65699768066406 9268.8623046875 199.723388671875 11646.8642578125 199.74148559570312 8725.5615234375 199.7767333984375 7953.42919921875 199.8050537109375 8679.541015625 199.8322296142578 4791.4052734375 199.86367797851562 6187.34765625 199.8855743408203 8082.9580078125 205.60874938964844 8140.9111328125 214.2842254638672 4691.74853515625 222.30471801757812 5989.74658203125 226.56478881835938 5140.19873046875 250.07907104492188 4126.88671875 250.10020446777344 5718.30859375 260.2265625 8393.458984375 271.2019348144531 13180.849609375 278.59149169921875 6223.52490234375 278.687744140625 6856.21630859375 280.5306701660156 6454.03759765625 280.5785827636719 4206.74658203125 280.5956115722656 4346.02734375 283.8630065917969 15724.1328125 330.0414123535156 7272.921875 339.8856201171875 11763.2119140625 340.6221923828125 7693.0439453125 340.68157958984375 34180.16015625 340.7342529296875 5950.28955078125 340.7828063964844 5940.1591796875 354.21734619140625 12237.4599609375 385.11578369140625 20163.69921875 386.4994812011719 4773.0927734375 408.9009704589844 5060.22021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677456 PEPMASS=204.067062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677456 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677456 SCANS=844 55.56850814819336 5318.68994140625 55.58240509033203 5747.3837890625 55.584808349609375 7152.90234375 55.59630584716797 26927.95703125 55.60042190551758 11547.8837890625 55.6030387878418 8023.0126953125 55.60574722290039 20170.166015625 55.608280181884766 36491.55859375 55.6124382019043 17216.92578125 55.614959716796875 23197.71484375 55.618324279785156 15763.96875 55.62269592285156 18545.671875 55.627445220947266 29043.38671875 55.630332946777344 20156.17578125 55.631412506103516 20688.373046875 55.63490295410156 13602.607421875 55.640541076660156 13858.2060546875 55.645870208740234 14153.2646484375 55.64933776855469 13291.7236328125 55.65212631225586 20881.7890625 55.65849685668945 19922.015625 55.66348648071289 16415.76953125 55.67087936401367 12158.8994140625 55.67482376098633 18676.75 55.67988204956055 4686.376953125 55.68083190917969 4999.224609375 55.68324661254883 9318.74609375 55.68690872192383 15653.1181640625 55.69554138183594 7497.65283203125 55.69926834106445 11581.4638671875 55.71076965332031 9794.349609375 55.71334457397461 4821.6748046875 58.893306732177734 5376.4892578125 64.35765838623047 4605.26708984375 71.12044525146484 5373.41748046875 71.40428161621094 11747.8037109375 71.41759490966797 6307.13623046875 71.42211151123047 21577.056640625 71.42791748046875 8967.041015625 71.43183135986328 12319.5859375 71.43578338623047 10649.43359375 71.44586944580078 11911.716796875 71.44966888427734 15122.3662109375 71.45722961425781 13025.201171875 71.46837615966797 12673.4267578125 71.4704818725586 11027.0419921875 71.47753143310547 11472.1005859375 71.48112487792969 6621.66259765625 71.48548889160156 13469.439453125 71.49543762207031 9366.2890625 71.5018539428711 7387.52392578125 71.5130386352539 4780.09765625 71.5149917602539 5198.26416015625 71.5190658569336 7235.3603515625 71.53160858154297 7978.08984375 81.19522857666016 4831.60107421875 85.17158508300781 6262.037109375 85.18009185791016 7278.005859375 85.18572235107422 13705.9697265625 85.2158432006836 4939.2890625 92.93303680419922 4331.8984375 95.05896759033203 7314.17822265625 95.06488037109375 3889.6669921875 95.08555603027344 19737.17578125 95.09785461425781 4433.12890625 95.10262298583984 11290.1591796875 95.11238098144531 12492.51171875 95.1185302734375 9360.0693359375 95.1368179321289 7706.24853515625 95.14681243896484 8193.818359375 95.15613555908203 4642.19482421875 95.17160034179688 7883.72021484375 95.18421936035156 8036.0615234375 95.1979751586914 11401.10546875 95.21182250976562 7254.30029296875 95.22501373291016 6349.1982421875 95.2508544921875 5228.17724609375 95.2659683227539 6046.42041015625 98.74703216552734 5162.86865234375 112.57406616210938 5204.6015625 116.55953979492188 4629.22998046875 131.25521850585938 7252.37060546875 132.7840118408203 5719.25537109375 132.79425048828125 9030.841796875 132.87527465820312 9762.2314453125 132.89454650878906 8844.4013671875 132.9066619873047 7035.7734375 132.93536376953125 5763.12451171875 132.94671630859375 6053.59130859375 132.95748901367188 7983.41845703125 145.0536651611328 373910.25 160.05014038085938 12227.98046875 160.05633544921875 9455.771484375 160.07723999023438 1703710.125 160.1057586669922 9156.8017578125 160.11148071289062 9324.6787109375 173.58677673339844 6392.99365234375 189.04367065429688 88000.09375 192.34066772460938 9819.3349609375 198.3668670654297 11758.5322265625 198.409423828125 10046.1875 198.42835998535156 6811.6533203125 198.45172119140625 7455.28125 198.49221801757812 11596.482421875 198.53662109375 12198.95703125 198.63307189941406 7840.544921875 198.65200805664062 14120.021484375 198.73187255859375 6915.26416015625 199.44554138183594 15514.5966796875 205.5990753173828 6854.9892578125 213.08676147460938 5273.23974609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677457 PEPMASS=409.141541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677457 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677457 SCANS=846 102.70661163330078 5812.86328125 103.25061798095703 5782.21875 107.02059173583984 4386.76220703125 115.21402740478516 5056.62841796875 122.5952377319336 5269.16845703125 129.11500549316406 4952.298828125 131.2490692138672 6853.3515625 132.78085327148438 8024.8623046875 132.79403686523438 11127.24609375 132.81361389160156 9318.689453125 132.8386993408203 10155.7548828125 132.85494995117188 8209.6171875 132.87994384765625 9740.21875 132.91419982910156 9137.4296875 132.95883178710938 7493.32568359375 144.04586791992188 10940.8564453125 145.05368041992188 105538.5078125 152.1886749267578 6683.2158203125 160.07705688476562 103258.6171875 160.13047790527344 4933.74609375 166.5299835205078 8565.0615234375 173.57672119140625 6540.4619140625 192.33038330078125 8826.9931640625 198.32859802246094 8222.5712890625 198.35012817382812 13651.875 198.38885498046875 8139.18505859375 198.4026641845703 6250.89794921875 198.43251037597656 11420.55859375 198.4634552001953 9616.08203125 198.50828552246094 9359.7236328125 198.53329467773438 7603.46533203125 198.55136108398438 7566.13232421875 198.57119750976562 6360.14111328125 198.6143798828125 8207.435546875 198.62942504882812 7373.2802734375 198.65582275390625 6042.4912109375 199.44619750976562 11436.41015625 204.06690979003906 607850.5 205.59413146972656 7111.28271484375 207.76341247558594 4982.42138671875 214.29161071777344 5433.64013671875 239.0574188232422 6654.33837890625 240.2499237060547 4915.1533203125 250.69345092773438 4703.0009765625 252.08465576171875 4937.369140625 258.98077392578125 4553.26953125 260.2012023925781 10986.9013671875 271.2148132324219 13924.7841796875 271.3578186035156 5326.8720703125 279.35345458984375 4688.5537109375 279.3910827636719 4504.1318359375 279.4643859863281 5140.70654296875 280.1470031738281 6126.3681640625 280.3227844238281 5188.67919921875 280.3558044433594 4812.23095703125 283.8651428222656 16525.248046875 328.0179748535156 11968.275390625 339.8558349609375 12577.9228515625 340.69317626953125 6257.49951171875 340.74725341796875 32399.486328125 354.2398376464844 15665.8525390625 382.4865417480469 5711.98828125 410.8338317871094 8196.685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677458 PEPMASS=431.123383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677458 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677458 SCANS=1171 109.04936218261719 5207.0576171875 113.9341049194336 4895.56201171875 131.44622802734375 4909.50927734375 132.72718811035156 5507.5517578125 132.74038696289062 9849.390625 132.7522735595703 9309.1181640625 132.7742156982422 9480.4482421875 132.78318786621094 10027.666015625 132.81004333496094 8182.462890625 132.81866455078125 7311.09619140625 132.84347534179688 8274.11328125 132.85606384277344 7503.828125 132.8895721435547 9056.05859375 132.9022979736328 5727.96923828125 132.93507385253906 6476.76123046875 139.3089599609375 5737.41259765625 157.44728088378906 5776.21923828125 166.52809143066406 6982.2626953125 166.6197509765625 4764.53369140625 180.94570922851562 4606.32568359375 182.91619873046875 4922.13134765625 184.99400329589844 4787.49462890625 185.8266143798828 6488.4755859375 186.22918701171875 4906.984375 192.3396453857422 6218.62841796875 198.28981018066406 8808.15625 198.30601501464844 9046.267578125 198.3262939453125 9302.796875 198.34544372558594 6137.07666015625 198.3643798828125 8426.8212890625 198.3910675048828 8312.81640625 198.4075927734375 9438.775390625 198.4574737548828 14595.650390625 198.50460815429688 6087.712890625 198.54086303710938 10372.384765625 198.619384765625 8154.19580078125 199.45350646972656 11852.869140625 205.5898895263672 9318.7021484375 207.03379821777344 4782.4658203125 212.73663330078125 5994.4384765625 214.30648803710938 6487.29736328125 239.07351684570312 5662.58984375 239.1857452392578 5078.7099609375 260.1982421875 7743.259765625 271.23016357421875 11272.0283203125 279.9623718261719 5090.95166015625 280.340087890625 6431.478515625 281.453857421875 5864.02685546875 281.80548095703125 5336.14892578125 283.8630065917969 18491.67578125 292.2598876953125 4895.74609375 327.8896179199219 8434.8564453125 327.9476318359375 8143.4794921875 339.85235595703125 11273.771484375 340.7742919921875 32845.796875 340.87799072265625 7210.28173828125 354.2587585449219 14751.1669921875 385.117431640625 111426.0859375 393.1626892089844 5563.99755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677459 PEPMASS=204.066818 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep3_190206093630.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677459 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677459 SCANS=837 55.938018798828125 7488.8427734375 55.93997573852539 7683.4609375 55.942264556884766 4333.28857421875 55.94575119018555 10805.73828125 55.9499626159668 20488.736328125 55.95201873779297 23309.689453125 55.957908630371094 18004.990234375 55.96358108520508 29987.787109375 55.96996307373047 15962.90234375 55.97356033325195 21498.74609375 55.9759635925293 7933.45751953125 55.97890090942383 11483.2041015625 55.98414993286133 24364.142578125 55.9865608215332 34421.078125 55.99589538574219 12500.791015625 56.001251220703125 16632.359375 56.00514602661133 5212.99609375 56.00831985473633 26418.6640625 56.0115966796875 11721.5712890625 56.01374435424805 10737.54296875 56.0178337097168 9764.0068359375 56.02041244506836 14496.859375 56.02762222290039 12119.5810546875 56.03007888793945 14087.7744140625 56.03274917602539 7665.7958984375 56.039878845214844 11693.75 56.04197311401367 11066.5703125 56.052276611328125 8456.890625 56.05479049682617 9174.01953125 56.06612777709961 7140.95068359375 56.076148986816406 5050.46923828125 58.77360534667969 5152.78466796875 63.61037826538086 5531.10546875 71.85559844970703 7616.16552734375 71.861083984375 9002.8447265625 71.86475372314453 9952.673828125 71.87003326416016 7219.19921875 71.87230682373047 10398.6025390625 71.87846374511719 21353.849609375 71.89012145996094 12566.65625 71.89236450195312 10160.0673828125 71.89608764648438 9544.302734375 71.90672302246094 13572.375 71.90985107421875 11002.828125 71.9254150390625 14568.62890625 71.93413543701172 9242.0693359375 71.93994903564453 4647.9951171875 71.94319915771484 16731.474609375 71.95352172851562 12910.283203125 71.96105194091797 6624.3359375 71.97108459472656 11386.30078125 71.98863983154297 10683.4560546875 73.95645141601562 4690.33447265625 85.15047454833984 4438.0556640625 85.15615844726562 16936.939453125 87.2190170288086 4954.947265625 95.6517562866211 4595.98486328125 95.68913269042969 14470.2353515625 95.69481658935547 16468.751953125 95.70760345458984 6470.0712890625 95.71094512939453 8877.638671875 95.72650909423828 9467.875 95.73226928710938 4840.810546875 95.74269104003906 8569.509765625 95.75395202636719 9561.4912109375 95.76228332519531 7776.55322265625 95.78193664550781 10971.41015625 95.79194641113281 8520.271484375 95.80392456054688 5411.0546875 95.81999206542969 8250.47265625 95.83174133300781 6596.02880859375 95.8475570678711 5321.57568359375 104.10808563232422 5969.9091796875 118.03130340576172 6939.28173828125 118.05349731445312 5311.81103515625 118.49302673339844 5298.6240234375 118.65486907958984 4886.86181640625 120.53099060058594 4790.15869140625 133.6446075439453 9506.8125 133.66285705566406 6331.6630859375 133.69261169433594 9561.220703125 133.72402954101562 6967.71533203125 133.7428436279297 9401.5908203125 133.76153564453125 8213.478515625 133.8079833984375 6483.08251953125 142.8722686767578 5206.2529296875 144.0442657470703 9771.50390625 145.05349731445312 654230.3125 157.3142547607422 6085.37646484375 159.9830322265625 7377.5302734375 159.98948669433594 6869.041015625 159.995849609375 6532.69140625 160.00128173828125 8746.57421875 160.01333618164062 11900.0791015625 160.02549743652344 15225.478515625 160.0380401611328 18539.70703125 160.0453643798828 13938.587890625 160.05035400390625 19066.26171875 160.05609130859375 13671.9853515625 160.0769805908203 3186884.75 160.09991455078125 16204.3330078125 160.10643005371094 14549.048828125 160.11131286621094 17696.201171875 160.11802673339844 13670.55078125 160.12368774414062 12807.2802734375 160.13153076171875 9106.2861328125 160.1359405517578 11575.3779296875 160.14242553710938 9995.77734375 160.1482696533203 9637.4609375 160.1542510986328 8146.50146484375 160.16116333007812 6271.64990234375 160.16653442382812 7073.4306640625 160.1742401123047 4721.09716796875 160.17881774902344 6025.302734375 166.5542449951172 6988.685546875 170.60890197753906 5526.00390625 185.54684448242188 4699.2568359375 192.31600952148438 10064.5390625 198.66110229492188 8972.765625 199.43638610839844 10867.0361328125 199.62954711914062 11470.828125 199.64842224121094 6841.6435546875 199.67787170410156 7417.16552734375 199.6963348388672 8708.02734375 199.7142333984375 8064.01025390625 199.7423553466797 7849.28369140625 199.76109313964844 8893.2099609375 199.79165649414062 9755.7607421875 199.81396484375 11351.6142578125 199.89483642578125 12488.5341796875 199.975341796875 7550.32958984375 199.99539184570312 5499.63330078125 205.0046844482422 4783.04150390625 205.62139892578125 7904.6279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677460 PEPMASS=409.141083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_indole_acetic_acid_urine_neg_rep3_190206093630.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_indole_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(=O)O INCHI=InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) INCHIAUX=COCNDHOPIHDTHK-UHFFFAOYSA-N PUBMED=18986.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677460 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677460 SCANS=839 133.65577697753906 6940.62841796875 133.70452880859375 10964.45703125 133.7495574951172 6591.62353515625 133.7882843017578 7774.630859375 133.80209350585938 5928.3759765625 133.84039306640625 8789.6259765625 133.8998565673828 4917.447265625 137.3524932861328 4607.3388671875 144.04595947265625 13525.5 145.0535125732422 48062.8359375 149.91891479492188 4594.25927734375 149.92254638671875 4578.80419921875 156.6941680908203 4980.59326171875 158.68264770507812 5170.07080078125 158.84608459472656 5070.4521484375 160.07693481445312 49757.8359375 166.55116271972656 6784.35546875 192.3042449951172 10145.7314453125 198.6594696044922 7497.26318359375 199.43557739257812 12504.4267578125 199.7190399169922 14839.9267578125 199.75408935546875 6951.33154296875 199.80233764648438 13239.5224609375 199.83511352539062 11078.142578125 199.86813354492188 5302.89208984375 199.88450622558594 11849.0478515625 199.95359802246094 10094.35546875 200.0377197265625 9002.9833984375 204.0667266845703 291001.1875 205.62045288085938 7778.75244140625 215.45321655273438 4975.99658203125 241.79586791992188 5365.85791015625 242.53138732910156 4685.78271484375 260.2378845214844 11780.673828125 271.17974853515625 14115.6982421875 273.6097106933594 8145.39892578125 279.2386474609375 6022.28515625 280.451416015625 5577.04248046875 281.2720642089844 7320.8046875 283.8642272949219 11664.6474609375 330.1148376464844 6575.671875 330.2984924316406 8440.33203125 339.9019470214844 13345.1806640625 340.544921875 5721.0751953125 340.6625061035156 34502.6640625 340.7114562988281 6464.8837890625 354.193359375 14173.9296875 384.5529479980469 5483.68408203125 392.90301513671875 5566.39404296875 399.7069091796875 5225.2646484375 415.7756042480469 5873.9951171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677461 PEPMASS=233.092957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677461 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677461 SCANS=545 55.851531982421875 10358.8115234375 55.85457992553711 9900.76953125 55.859466552734375 14234.3681640625 55.86442565917969 22168.091796875 55.86637878417969 29829.220703125 55.87125778198242 21609.826171875 55.878273010253906 33253.26171875 55.88208770751953 22125.275390625 55.88782501220703 28998.2421875 55.891292572021484 14231.4140625 55.89341354370117 18322.41796875 55.89622497558594 13181.115234375 55.9012565612793 10428.736328125 55.904117584228516 14349.6064453125 55.90694046020508 9801.6201171875 55.91158676147461 20478.07421875 55.91706848144531 8891.404296875 55.92329788208008 24234.576171875 55.927711486816406 8331.1865234375 55.93549346923828 14580.068359375 55.93788146972656 13935.330078125 55.93985366821289 8067.26708984375 55.942596435546875 9683.5908203125 55.947410583496094 9452.7216796875 55.94984436035156 12157.1806640625 55.95235061645508 8781.1708984375 55.95475387573242 9203.1435546875 55.962337493896484 11142.7705078125 55.96441650390625 7790.34326171875 55.97441482543945 6395.263671875 55.976844787597656 5080.8857421875 55.986881256103516 6263.4619140625 59.22044372558594 4335.4931640625 60.071083068847656 6522.4345703125 67.50343322753906 5390.28466796875 71.73096466064453 5753.193359375 71.7458724975586 5450.541015625 71.75180053710938 15066.8515625 71.7591781616211 10006.9921875 71.76331329345703 13225.064453125 71.76937866210938 24212.8359375 71.77613830566406 10510.40625 71.77915954589844 7497.5126953125 71.78388977050781 20297.673828125 71.7992172241211 11005.8291015625 71.80257415771484 12034.77734375 71.80732727050781 9986.4091796875 71.81746673583984 9418.01171875 71.82038116455078 15183.8291015625 71.83466339111328 7040.7578125 71.83815002441406 15681.3046875 71.85623168945312 11615.3564453125 71.87370300292969 6390.56689453125 71.89097595214844 6400.4931640625 72.00936889648438 9602.6376953125 72.48844909667969 5500.48876953125 74.02496337890625 29571.708984375 85.25415802001953 15370.880859375 85.25890350341797 4487.04443359375 85.26675415039062 5219.7197265625 85.2700424194336 4196.123046875 88.28109741210938 4880.146484375 88.75660705566406 4739.873046875 95.50950622558594 5521.1650390625 95.5190200805664 7947.3603515625 95.52361297607422 8089.59326171875 95.53591918945312 10573.4609375 95.54529571533203 13684.775390625 95.54950714111328 13421.0009765625 95.56143188476562 6907.39013671875 95.56749725341797 10998.28515625 95.58817291259766 9001.1025390625 95.59579467773438 7755.4013671875 95.60404205322266 10786.0703125 95.62333679199219 12627.318359375 95.65116119384766 9779.8408203125 95.7066879272461 7166.26318359375 102.72614288330078 8333.9111328125 131.03781127929688 177395.5 131.27084350585938 8832.0830078125 132.04505920410156 5625.5244140625 133.39991760253906 5283.24755859375 133.4349365234375 4507.986328125 133.4451141357422 10725.1201171875 133.464599609375 10267.4033203125 133.47467041015625 5168.107421875 133.49009704589844 6518.025390625 133.5066375732422 7228.7890625 133.5198974609375 7127.64599609375 133.53514099121094 8988.654296875 133.56610107421875 6995.7421875 133.59072875976562 6269.77685546875 146.02110290527344 6684.7763671875 146.02767944335938 6603.11083984375 146.03675842285156 8322.6435546875 146.0430450439453 6151.88232421875 146.061279296875 1674063.75 146.0762939453125 8486.166015625 146.09083557128906 7833.03759765625 146.10145568847656 5698.73486328125 152.15121459960938 4893.15234375 157.05348205566406 253237.59375 160.07760620117188 22012.1953125 172.0768585205078 279236.09375 173.0722198486328 94585.5 174.0272979736328 7931.70751953125 174.03323364257812 6799.14892578125 174.04080200195312 8393.9248046875 174.04685974121094 7049.2294921875 174.05535888671875 15014.38671875 174.07986450195312 1782336.625 174.10308837890625 7275.2548828125 174.10935974121094 7337.91650390625 174.11740112304688 11048.953125 174.12332153320312 7134.1015625 179.88818359375 4624.3125 187.08590698242188 7415.07421875 189.07635498046875 6399.77978515625 189.10337829589844 668507.8125 189.14952087402344 4420.21630859375 189.15435791015625 5532.732421875 192.36065673828125 7541.63525390625 198.6319580078125 6233.70068359375 199.32139587402344 12635.7421875 199.4041290283203 16093.0546875 199.43942260742188 8415.8330078125 199.48228454589844 16797.8984375 199.50640869140625 10053.5263671875 199.5282745361328 8717.404296875 199.5609130859375 8904.41015625 199.5906524658203 5109.1640625 202.0508575439453 6576.4384765625 205.0579833984375 5307.32763671875 205.38748168945312 9077.01171875 205.4089813232422 5349.7890625 214.33106994628906 6891.61083984375 215.08236694335938 11272.2412109375 216.06668090820312 225892.890625 218.06961059570312 34734.83203125 235.0482635498047 8508.033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677462 PEPMASS=467.193115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677462 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677462 SCANS=547 115.55287170410156 5384.89697265625 119.61770629882812 5281.12890625 130.97837829589844 4807.86767578125 131.0380401611328 7103.64794921875 133.48391723632812 6449.0849609375 133.4964141845703 8489.94921875 133.50579833984375 10205.490234375 133.51808166503906 9803.455078125 133.52749633789062 8626.015625 133.57077026367188 7114.9375 133.5934295654297 7779.19970703125 133.62478637695312 6611.64453125 144.04505920410156 15519.1533203125 145.05551147460938 4916.82177734375 146.06097412109375 57227.7578125 157.05335998535156 49208.21875 157.46730041503906 6438.53076171875 163.85337829589844 4612.76806640625 166.36526489257812 7704.5888671875 172.07666015625 13504.46875 173.07115173339844 11444.078125 174.07974243164062 157399.46875 185.52572631835938 5258.61865234375 189.10342407226562 41853.66015625 192.3621368408203 9585.9609375 197.025390625 5116.07666015625 198.62867736816406 6949.8505859375 199.37808227539062 8834.5419921875 199.4016876220703 16243.8203125 199.41912841796875 12381.33984375 199.4453125 10138.3994140625 199.46286010742188 6603.60986328125 199.4977264404297 13321.7275390625 199.5419921875 4682.90087890625 199.55145263671875 5347.5732421875 199.57911682128906 11023.3193359375 199.66036987304688 7263.8359375 199.68846130371094 6165.72216796875 199.74171447753906 6424.51806640625 205.38800048828125 12360.5390625 216.06668090820312 14890.783203125 227.21461486816406 5377.43603515625 232.67991638183594 6899.28271484375 232.68807983398438 4455.63427734375 232.8511199951172 13006.0576171875 232.8601531982422 7433.16015625 232.8832244873047 13474.5634765625 232.89332580566406 9920.9296875 232.96900939941406 20512.568359375 232.9790496826172 17391.23828125 232.990478515625 25349.318359375 233.00086975097656 24449.5078125 233.01182556152344 28625.7890625 233.0223846435547 30865.3359375 233.03359985351562 39715.953125 233.04364013671875 32743.359375 233.0546417236328 33652.21875 233.0929718017578 5755270.5 233.1297607421875 27527.896484375 233.1411590576172 42537.5625 233.15127563476562 32357.767578125 233.1622314453125 30494.490234375 233.18402099609375 28167.67578125 233.19439697265625 22292.087890625 233.20562744140625 22933.17578125 233.2156982421875 16818.9921875 233.27037048339844 16056.916015625 233.28016662597656 10337.6533203125 240.287109375 6063.19873046875 259.9447021484375 9886.7060546875 271.2604064941406 13520.724609375 273.60931396484375 7016.7919921875 279.4729919433594 5699.08203125 280.240234375 7405.5546875 280.4940185546875 5473.68603515625 283.8636474609375 13583.2421875 320.3995056152344 4866.8837890625 329.7857360839844 8402.904296875 339.5184326171875 12403.2958984375 340.8807678222656 6881.1142578125 340.9318542480469 8857.6162109375 340.9848937988281 31255.923828125 341.04150390625 4672.3515625 341.0884704589844 6049.88916015625 341.78387451171875 4665.39111328125 354.29656982421875 14785.990234375 401.2273864746094 5366.96630859375 410.8954162597656 5565.82568359375 456.8839416503906 5145.46875 462.1205749511719 6884.28662109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677463 PEPMASS=233.093185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677463 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677463 SCANS=540 55.85598373413086 5228.37548828125 55.86818313598633 9639.1298828125 55.87030029296875 9749.9169921875 55.8762321472168 11455.7275390625 55.881107330322266 25306.08984375 55.88688278198242 12318.126953125 55.893798828125 27391.978515625 55.89860534667969 21197.25390625 55.902244567871094 26288.42578125 55.903751373291016 23661.744140625 55.9075813293457 10786.09375 55.90984344482422 9023.275390625 55.912471771240234 16202.3330078125 55.914894104003906 10713.26953125 55.919403076171875 16999.470703125 55.922298431396484 16121.314453125 55.928653717041016 23204.349609375 55.93282699584961 13815.7685546875 55.93612289428711 13226.7001953125 55.939022064208984 21515.6796875 55.94169235229492 12400.7734375 55.94565200805664 13644.8525390625 55.948204040527344 6395.107421875 55.95143127441406 16141.6103515625 55.95573425292969 9757.29296875 55.95953369140625 7761.97216796875 55.96146011352539 9553.46875 55.9642219543457 8679.9541015625 55.96807861328125 7972.3916015625 55.97174072265625 10067.236328125 55.97344970703125 12187.380859375 55.97654724121094 8635.142578125 55.9801139831543 9072.5986328125 55.983463287353516 9721.984375 55.985633850097656 8989.3857421875 55.9890022277832 6888.5791015625 55.99281311035156 6161.1630859375 55.99574661254883 6798.318359375 55.998111724853516 9049.0078125 56.01006317138672 5933.14501953125 58.095298767089844 4441.2255859375 62.60492706298828 5225.62744140625 71.53153228759766 5435.96533203125 71.77178955078125 15614.9208984375 71.79107666015625 21926.380859375 71.79740905761719 9133.568359375 71.80268096923828 13659.9111328125 71.80791473388672 5726.6533203125 71.81278991699219 10147.3544921875 71.82099914550781 9846.6455078125 71.8247299194336 8473.912109375 71.82940673828125 8693.6494140625 71.83961486816406 19394.595703125 71.85017395019531 8181.17138671875 71.85771942138672 13323.9443359375 71.87208557128906 7424.25244140625 71.8771743774414 5599.04443359375 71.87944793701172 4994.21142578125 71.88358306884766 8292.2236328125 71.89657592773438 6463.8828125 71.90125274658203 8529.7587890625 71.91297912597656 6034.943359375 72.00940704345703 30784.26953125 74.0250244140625 60209.9453125 77.94752502441406 4878.365234375 85.2425308227539 11228.4365234375 85.24690246582031 9282.6875 89.67656707763672 4633.69873046875 95.54435729980469 5236.88671875 95.57608795166016 15900.017578125 95.58544921875 8739.1279296875 95.60230255126953 5002.89794921875 95.61263275146484 4775.0302734375 95.6236801147461 10809.328125 95.6348876953125 7644.26171875 95.64159393310547 11274.0712890625 95.64905548095703 7892.4208984375 95.65667724609375 7231.44873046875 95.68029022216797 5624.35009765625 95.70760345458984 6613.21875 95.7356185913086 4763.5966796875 95.76036071777344 5917.5810546875 102.37936401367188 4509.4755859375 105.7691879272461 5282.912109375 119.64128875732422 5464.6982421875 131.0378875732422 386146.65625 131.2708282470703 7443.6259765625 132.04653930664062 10126.7060546875 133.47816467285156 10558.4521484375 133.4832763671875 10211.25390625 133.50180053710938 6410.326171875 133.54605102539062 9586.2880859375 133.5611572265625 11052.03125 133.57667541503906 10566.7802734375 133.5867462158203 8241.6826171875 133.61328125 6988.4716796875 137.48582458496094 6982.10400390625 144.04617309570312 15364.4443359375 145.05337524414062 8252.4404296875 145.96316528320312 8149.30224609375 145.96876525878906 6388.9814453125 145.98538208007812 6341.94970703125 145.9955596923828 9660.4521484375 146.0067138671875 10023.7939453125 146.0117950439453 10825.1875 146.0222625732422 14954.4609375 146.02906799316406 14241.453125 146.03289794921875 16501.79296875 146.04177856445312 17557.28515625 146.0613250732422 3489403.25 146.0853271484375 19737.451171875 146.09164428710938 16799.060546875 146.09681701660156 14945.318359375 146.10227966308594 13760.873046875 146.1079559326172 10157.57421875 146.11279296875 9687.0390625 146.123291015625 10155.6826171875 146.1337432861328 8355.876953125 146.1396026611328 6799.810546875 146.14981079101562 7903.42431640625 146.15562438964844 5247.84765625 146.16580200195312 5585.5166015625 146.1941680908203 4602.65966796875 146.19781494140625 4528.95703125 147.06976318359375 7099.314453125 157.05352783203125 537999.25 158.061767578125 10804.271484375 160.04119873046875 8604.1123046875 160.07716369628906 53934.015625 162.0943145751953 6182.03076171875 166.35678100585938 6752.1337890625 172.07699584960938 593196.0 173.072265625 223038.75 173.97833251953125 8378.6953125 173.9850616455078 8393.3486328125 173.992431640625 10474.8603515625 173.9985809326172 8913.79296875 174.00592041015625 11204.248046875 174.01333618164062 14038.2978515625 174.0192413330078 11721.0107421875 174.02723693847656 16847.58203125 174.03314208984375 15018.0634765625 174.04107666015625 20947.46484375 174.04638671875 16751.2890625 174.05490112304688 25992.673828125 174.07989501953125 3737591.25 174.10372924804688 15933.5576171875 174.11036682128906 24108.943359375 174.11679077148438 19745.197265625 174.12342834472656 16363.619140625 174.1309051513672 16478.728515625 174.1375732421875 13899.931640625 174.14443969726562 11949.451171875 174.15133666992188 10615.134765625 174.15951538085938 13603.1865234375 174.17295837402344 12028.7021484375 174.17918395996094 8099.89404296875 174.18629455566406 6994.37744140625 174.1929473876953 6295.60302734375 174.20762634277344 6995.158203125 174.21420288085938 6244.859375 174.21978759765625 5018.21484375 187.088134765625 15308.8251953125 188.03549194335938 14672.3701171875 189.0546417236328 6032.2890625 189.06802368164062 18156.33984375 189.10342407226562 1341344.5 192.3604736328125 11111.9169921875 198.62599182128906 9528.4404296875 199.38327026367188 11049.5615234375 199.39913940429688 11152.6865234375 199.4529266357422 9531.36328125 199.4725341796875 15257.0439453125 199.49908447265625 8676.57421875 199.5177459716797 8767.4052734375 199.54685974121094 11124.6416015625 199.60879516601562 11776.767578125 199.77310180664062 6039.57763671875 202.05087280273438 10375.3125 203.05813598632812 6950.197265625 205.38204956054688 8856.5625 215.08314514160156 28363.12890625 216.06671142578125 455794.625 218.06930541992188 71359.8984375 240.44497680664062 5105.4580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677464 PEPMASS=467.193756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677464 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677464 SCANS=538 131.2713165283203 11702.8681640625 133.42239379882812 5201.11767578125 133.45477294921875 6707.517578125 133.4639129638672 5629.72216796875 133.480712890625 8683.4775390625 133.49948120117188 10218.56640625 133.52784729003906 7953.9296875 133.54153442382812 7395.73095703125 133.56044006347656 6282.38427734375 133.57888793945312 5775.1494140625 133.59036254882812 8433.228515625 133.60279846191406 7081.4462890625 133.63478088378906 5842.4482421875 143.5085906982422 4581.111328125 144.04530334472656 14288.0361328125 146.06114196777344 61720.29296875 153.6423797607422 4195.240234375 157.05328369140625 38724.7265625 157.46412658691406 7423.232421875 166.3578643798828 5845.46435546875 171.55145263671875 4534.314453125 172.07693481445312 14006.7255859375 173.07138061523438 14849.376953125 174.07986450195312 156129.1875 189.1036376953125 34973.88671875 198.62245178222656 8641.5185546875 199.25091552734375 5081.59375 199.34776306152344 5189.5078125 199.36705017089844 8692.8125 199.39674377441406 18891.830078125 199.4126739501953 12421.7861328125 199.4236602783203 8137.48388671875 199.45370483398438 10477.5439453125 199.4656524658203 9308.828125 199.5299835205078 9320.0712890625 199.55711364746094 8234.123046875 199.58050537109375 8738.017578125 199.6083526611328 7934.328125 199.65670776367188 5178.529296875 205.37667846679688 9879.59765625 216.0675048828125 11905.6669921875 225.89854431152344 4436.70263671875 227.21798706054688 4477.3583984375 229.40618896484375 5345.04296875 232.93670654296875 15838.1494140625 232.9468536376953 13793.6123046875 232.96902465820312 21635.55078125 232.9790496826172 18866.447265625 233.0117950439453 28753.146484375 233.02272033691406 32892.93359375 233.03285217285156 29503.095703125 233.0443115234375 40721.03515625 233.05453491210938 29241.45703125 233.093017578125 5674468.5 233.13014221191406 30879.876953125 233.14080810546875 34196.3046875 233.1516876220703 40260.40234375 233.16189575195312 28332.046875 233.1729736328125 27480.66796875 233.18402099609375 27562.625 233.19464111328125 24043.595703125 233.205078125 18546.1328125 233.2271728515625 20135.4921875 233.23760986328125 15915.646484375 233.60459899902344 8672.48828125 233.6132049560547 4735.529296875 235.4242706298828 4190.44091796875 235.432861328125 4347.4833984375 253.49473571777344 4867.61962890625 257.01806640625 4821.1171875 259.931396484375 10215.7568359375 271.2590637207031 14187.9375 273.6097106933594 7052.85498046875 277.8535461425781 4418.91552734375 277.8739318847656 4188.73828125 280.0164794921875 5766.18359375 280.6617736816406 5129.501953125 283.86297607421875 15336.5361328125 284.11712646484375 5375.603515625 287.9385681152344 5943.70361328125 329.5660705566406 5137.40966796875 329.7247314453125 5309.85546875 339.5010070800781 12238.2041015625 340.9414367675781 10252.9248046875 340.9886169433594 32718.16796875 348.9756164550781 5597.54833984375 354.29742431640625 18800.583984375 410.90576171875 7555.97265625 452.49334716796875 5680.59521484375 462.09893798828125 10985.6044921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677465 PEPMASS=233.09317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677465 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677465 SCANS=550 55.89483642578125 8635.6279296875 55.898372650146484 5652.95654296875 55.9011344909668 10441.5185546875 55.907283782958984 20126.37109375 55.909664154052734 18459.642578125 55.91365432739258 13983.556640625 55.91636276245117 22033.95703125 55.92034912109375 24161.369140625 55.9255256652832 10337.1904296875 55.928955078125 30060.994140625 55.93335723876953 13232.4267578125 55.93581771850586 11305.5390625 55.93947982788086 10551.9599609375 55.94207763671875 19168.66796875 55.944610595703125 12795.30859375 55.950042724609375 22185.880859375 55.95183181762695 27601.884765625 55.957916259765625 12804.1962890625 55.9656982421875 17012.794921875 55.97107696533203 10693.6162109375 55.974422454833984 12406.1806640625 55.977752685546875 15086.2314453125 55.980560302734375 13016.9482421875 55.98341369628906 6640.64453125 55.98609924316406 7514.298828125 55.98949432373047 13718.7734375 55.9934196472168 18976.888671875 56.00126266479492 7656.34326171875 56.00534439086914 14028.3505859375 56.017704010009766 11480.705078125 56.02926254272461 4838.43310546875 56.04249954223633 7461.96630859375 56.05475616455078 4731.84130859375 56.49736785888672 4979.7587890625 67.41726684570312 5002.8740234375 69.5766372680664 4766.173828125 71.7944107055664 4850.86376953125 71.80512237548828 7847.95703125 71.8099136352539 11716.271484375 71.8187484741211 8826.8876953125 71.82367706298828 15450.060546875 71.82686614990234 14688.9345703125 71.83099365234375 6253.9951171875 71.83528137207031 16672.443359375 71.84046173095703 10322.3212890625 71.85303497314453 10069.943359375 71.85655212402344 9438.349609375 71.86203002929688 18258.509765625 71.87026977539062 10168.626953125 71.87754821777344 14601.146484375 71.88842010498047 10301.2958984375 71.89564514160156 12298.3662109375 71.90035247802734 7262.37890625 71.90715789794922 8734.8203125 71.91324615478516 7248.86083984375 71.92498779296875 8263.37890625 71.9290542602539 5358.3388671875 71.9608154296875 6082.4345703125 71.99699401855469 5594.7158203125 72.00933837890625 24436.77734375 74.02507019042969 63612.9609375 84.27790069580078 6136.8544921875 85.22941589355469 6589.484375 85.24223327636719 12206.0166015625 85.25699615478516 5195.82470703125 87.80873107910156 5345.22314453125 95.09539794921875 5525.18798828125 95.59431457519531 5480.96533203125 95.61371612548828 5380.3408203125 95.61982727050781 7246.8818359375 95.62476348876953 9816.490234375 95.63626098632812 13516.5439453125 95.66485595703125 10998.939453125 95.67396545410156 6884.3125 95.69754791259766 8780.986328125 95.72129821777344 7411.13330078125 95.72478485107422 5872.6796875 95.73823547363281 5854.03076171875 95.75724029541016 8343.388671875 106.38716888427734 5012.97509765625 131.0377655029297 326268.875 131.3957977294922 8147.82080078125 132.04522705078125 4624.53662109375 133.55540466308594 11427.2939453125 133.56948852539062 8039.45947265625 133.589111328125 5015.474609375 133.60165405273438 11107.2607421875 133.61061096191406 5430.197265625 133.6378936767578 9002.19921875 133.6607208251953 11139.5341796875 133.67526245117188 6029.72216796875 133.69630432128906 6806.4951171875 133.7106170654297 4888.3759765625 137.4844207763672 7572.30712890625 143.02389526367188 4916.33837890625 144.04483032226562 10962.4833984375 145.05455017089844 8657.3388671875 145.99526977539062 7608.88037109375 146.00607299804688 8172.931640625 146.01219177246094 8143.95166015625 146.01776123046875 8919.537109375 146.028076171875 11788.7783203125 146.03314208984375 13133.947265625 146.04165649414062 16107.8046875 146.061279296875 2912002.0 146.08511352539062 18937.015625 146.09158325195312 12575.6171875 146.09654235839844 13495.1572265625 146.1065673828125 12166.533203125 146.1131134033203 9320.6650390625 146.11843872070312 5853.8173828125 146.12794494628906 7621.00634765625 146.13421630859375 5824.22705078125 146.14096069335938 4354.03369140625 146.14468383789062 4732.2275390625 147.0707550048828 4888.68701171875 157.053466796875 461102.8125 158.02899169921875 5207.91748046875 158.06216430664062 5245.29052734375 160.07681274414062 55175.2890625 166.3538055419922 6055.7080078125 172.07691955566406 488558.625 173.07225036621094 182976.75 173.97189331054688 7121.80078125 173.99940490722656 12168.2548828125 174.005615234375 8684.470703125 174.0127716064453 10112.7431640625 174.02000427246094 12516.416015625 174.02732849121094 15206.728515625 174.04090881347656 16259.6669921875 174.0472869873047 15438.39453125 174.0546875 22327.50390625 174.07984924316406 3195288.75 174.1105499267578 22644.005859375 174.11671447753906 16575.021484375 174.12327575683594 13492.9951171875 174.13067626953125 12736.482421875 174.1378173828125 12296.849609375 174.14488220214844 11518.73046875 174.15142822265625 10016.9521484375 174.15809631347656 7885.0244140625 174.1661834716797 10770.4638671875 174.1865997314453 7731.66748046875 174.19309997558594 5997.9443359375 187.08670043945312 12019.951171875 188.03573608398438 12200.69140625 188.54769897460938 5832.79052734375 189.06817626953125 12550.2568359375 189.10336303710938 1142110.875 199.48228454589844 11386.953125 199.49525451660156 11159.6689453125 199.5257110595703 8805.5537109375 199.5623321533203 11323.6591796875 199.63352966308594 11531.65625 199.6609649658203 12463.265625 199.68634033203125 9377.2822265625 199.7049102783203 6107.5986328125 199.77243041992188 8783.5107421875 199.85162353515625 6300.2919921875 202.0513153076172 12599.849609375 213.45118713378906 4583.80126953125 215.08277893066406 31656.42578125 216.06663513183594 385889.9375 218.069580078125 53163.6484375 223.79335021972656 4588.54833984375 235.0494384765625 6889.76220703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677466 PEPMASS=467.193695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677466 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677466 SCANS=551 122.1391830444336 4964.47607421875 131.39830017089844 7296.46337890625 133.5374298095703 6864.94287109375 133.54708862304688 7618.251953125 133.57266235351562 8310.513671875 133.58340454101562 7294.92431640625 133.59381103515625 6708.4775390625 133.64266967773438 6521.298828125 133.6601104736328 6502.41943359375 133.70501708984375 6397.35546875 138.46961975097656 4904.326171875 144.04580688476562 8703.1416015625 146.0610809326172 49620.80078125 146.87571716308594 5303.796875 157.053466796875 40746.8125 158.0609588623047 6020.53662109375 166.36062622070312 9678.904296875 172.0766143798828 16479.70703125 173.07177734375 6871.78076171875 174.07981872558594 140563.546875 189.10336303710938 35234.09765625 192.5477294921875 11124.318359375 198.62185668945312 6956.66015625 199.40213012695312 10976.33203125 199.47695922851562 10949.9091796875 199.52096557617188 9959.3310546875 199.55735778808594 14193.84375 199.6106414794922 7986.4033203125 199.65896606445312 10635.412109375 199.68167114257812 9557.1005859375 199.7101593017578 5704.42626953125 199.74037170410156 6787.5087890625 199.76226806640625 8937.5400390625 199.8265838623047 5554.32177734375 199.9016571044922 4498.5478515625 205.38307189941406 6596.65478515625 207.62030029296875 4814.2236328125 212.53465270996094 5410.8564453125 215.33319091796875 5378.87841796875 216.0650177001953 10429.837890625 220.4823760986328 4901.4580078125 232.89389038085938 15004.869140625 232.90354919433594 9872.2568359375 232.97972106933594 20799.201171875 232.98974609375 19005.5 233.00135803222656 29978.134765625 233.01194763183594 27692.1953125 233.02188110351562 26421.419921875 233.04432678222656 41032.3671875 233.05422973632812 29118.810546875 233.0929718017578 5599242.0 233.1304168701172 33739.68359375 233.14053344726562 32075.3046875 233.1514892578125 33531.203125 233.16250610351562 34517.33203125 233.1726837158203 25328.447265625 233.19471740722656 24106.2265625 233.20506286621094 18627.642578125 241.67654418945312 5216.06201171875 245.17701721191406 5322.96826171875 246.1819305419922 5728.322265625 259.93707275390625 9625.3828125 271.5210876464844 16631.21875 273.6123352050781 7846.5751953125 279.8802795410156 5303.5439453125 283.7776184082031 5246.32958984375 283.8620300292969 15158.427734375 328.3438720703125 4957.96875 329.855224609375 7000.1171875 329.91455078125 5712.09375 329.978271484375 7211.12646484375 330.06878662109375 7094.1650390625 339.51055908203125 10173.3916015625 340.85791015625 7610.599609375 340.9614562988281 32917.546875 341.0204772949219 5726.095703125 354.6416015625 14705.8056640625 416.083251953125 5321.6708984375 423.0863952636719 5437.69970703125 455.19769287109375 4605.0322265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677467 PEPMASS=233.093323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677467 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677467 SCANS=552 56.293312072753906 5692.4072265625 56.29573059082031 9160.0244140625 56.29841613769531 7329.1884765625 56.30553436279297 15798.3037109375 56.30839920043945 25492.876953125 56.3150749206543 21538.126953125 56.31770324707031 19107.880859375 56.32062530517578 26432.921875 56.32480239868164 13160.5380859375 56.327239990234375 32652.091796875 56.331298828125 14498.5771484375 56.33456039428711 17095.833984375 56.34123611450195 17415.453125 56.346675872802734 17226.0703125 56.35127639770508 20771.34765625 56.35585403442383 13163.1884765625 56.35883331298828 7827.7900390625 56.36365509033203 17884.775390625 56.366058349609375 12551.861328125 56.36936569213867 12898.5244140625 56.373661041259766 8132.220703125 56.377716064453125 15534.5341796875 56.38136672973633 11569.015625 56.38578414916992 9491.744140625 56.38960647583008 13557.52734375 56.39427185058594 10408.099609375 56.398197174072266 7895.8681640625 56.40189743041992 11841.51171875 56.41048812866211 5554.68603515625 56.4140510559082 7313.58203125 56.435768127441406 4887.54150390625 58.67809295654297 4539.53564453125 58.68010711669922 4656.47998046875 65.99101257324219 5468.98583984375 67.4892807006836 4868.1162109375 70.64794921875 4384.7646484375 72.00947570800781 20992.056640625 72.25106811523438 5302.35205078125 72.31449127197266 6193.10693359375 72.31831359863281 6636.64892578125 72.32272338867188 11276.53125 72.32992553710938 7470.1708984375 72.33187103271484 11189.2216796875 72.33625030517578 19908.4609375 72.3408432006836 18413.056640625 72.34909057617188 19300.818359375 72.359619140625 5345.1591796875 72.36356353759766 6701.732421875 72.36796569824219 12667.458984375 72.37554168701172 17429.6015625 72.38151550292969 8528.9013671875 72.38546752929688 11972.6630859375 72.3908462524414 8080.486328125 72.39236450195312 7590.6083984375 72.40284729003906 8977.3427734375 72.40863800048828 12938.3740234375 72.4140853881836 6259.56494140625 72.4206314086914 9281.423828125 72.42633056640625 8145.9736328125 74.0251235961914 62483.56640625 85.13614654541016 14681.74609375 85.14848327636719 5994.94482421875 90.46292114257812 5576.16455078125 93.86576080322266 4690.68310546875 96.27743530273438 6401.9765625 96.29834747314453 11603.8701171875 96.30552673339844 17799.677734375 96.31096649169922 6673.1181640625 96.3189926147461 16588.111328125 96.330078125 5957.8486328125 96.34708404541016 9255.826171875 96.35894012451172 9158.8359375 96.37451171875 9344.654296875 96.38258361816406 8287.7685546875 96.40848541259766 8040.22021484375 96.43260192871094 4727.0458984375 131.0379638671875 332106.5625 131.27151489257812 7694.869140625 134.49745178222656 9302.4052734375 134.5093536376953 8460.998046875 134.522216796875 4903.4267578125 134.5289306640625 5870.94677734375 134.55572509765625 8256.6728515625 134.56629943847656 6360.25830078125 134.58705139160156 6335.43212890625 134.60260009765625 7227.03759765625 134.61863708496094 9457.0791015625 134.66259765625 6340.384765625 138.26234436035156 5072.7646484375 144.04656982421875 11277.0517578125 145.0540008544922 7661.5947265625 145.99000549316406 8688.1591796875 145.996337890625 6424.400390625 146.00148010253906 7445.216796875 146.00685119628906 8337.392578125 146.0116729736328 10333.470703125 146.01809692382812 9217.654296875 146.02748107910156 19475.947265625 146.0379180908203 17206.212890625 146.04299926757812 11812.892578125 146.06146240234375 3079125.0 146.08131408691406 15062.7373046875 146.09104919433594 21545.640625 146.10186767578125 13369.4375 146.10757446289062 12444.60546875 146.1134033203125 8091.0986328125 146.12303161621094 8790.6640625 146.12890625 8555.529296875 146.13539123535156 5267.6171875 146.1394500732422 7124.9345703125 147.0330810546875 7239.7197265625 156.17166137695312 4845.00927734375 157.05368041992188 482680.75 159.06915283203125 5859.859375 160.07705688476562 47664.9140625 169.2969970703125 5417.66748046875 172.07711791992188 540558.8125 173.07235717773438 194747.390625 173.98609924316406 9881.0869140625 173.99960327148438 9846.2822265625 174.00418090820312 7296.451171875 174.0137939453125 15965.5458984375 174.02703857421875 12678.1669921875 174.034423828125 15279.5947265625 174.0476531982422 17663.7890625 174.05496215820312 21077.041015625 174.08004760742188 3283804.5 174.10450744628906 17076.478515625 174.11758422851562 22915.77734375 174.13018798828125 11847.9658203125 174.13787841796875 12698.0048828125 174.14447021484375 10102.498046875 174.15048217773438 7927.24609375 174.1591033935547 10889.298828125 174.1652374267578 7803.88623046875 174.1708526611328 5971.599609375 178.1744842529297 6051.51416015625 187.08868408203125 15106.1171875 188.03517150878906 16091.1005859375 189.06797790527344 16381.8984375 189.10357666015625 1265908.5 192.36183166503906 9711.5546875 198.48817443847656 5966.84228515625 199.2566680908203 15458.75390625 200.91017150878906 11664.767578125 200.92654418945312 7375.794921875 200.9493408203125 6826.91845703125 200.99159240722656 11647.7138671875 201.03443908691406 6006.1484375 201.0504608154297 6269.56689453125 201.0896759033203 12811.83984375 201.11102294921875 9184.6240234375 201.1415252685547 5915.58349609375 201.173583984375 7927.84228515625 201.19390869140625 6968.4189453125 201.2549285888672 6744.02587890625 202.0504608154297 8499.611328125 205.4232635498047 7858.91064453125 205.885986328125 5022.72265625 215.08316040039062 25666.53515625 216.06689453125 417709.6875 217.78172302246094 5693.2275390625 218.0697021484375 58091.12109375 222.273193359375 5635.5556640625 235.04664611816406 7676.6845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677468 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677468 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677468 SCANS=550 122.7137680053711 6277.0595703125 126.70354461669922 5871.986328125 131.03831481933594 6890.11572265625 131.27162170410156 10711.2490234375 134.4918212890625 5270.74072265625 134.5041961669922 11362.0517578125 134.52015686035156 4819.2138671875 134.5264129638672 7903.5087890625 134.55368041992188 11234.1083984375 134.5675506591797 9765.4951171875 134.58433532714844 6161.86328125 134.58975219726562 5742.8876953125 134.60626220703125 6601.765625 134.61581420898438 9338.0498046875 134.62612915039062 5140.05029296875 134.65048217773438 8478.201171875 134.6619110107422 9656.630859375 137.49990844726562 6647.2490234375 138.94300842285156 4966.58740234375 144.04541015625 15225.0302734375 146.0612335205078 62320.48046875 147.58018493652344 5096.25341796875 157.05361938476562 38844.51953125 157.4656524658203 5909.13330078125 166.39886474609375 8726.486328125 172.07688903808594 19311.529296875 173.07298278808594 9700.751953125 174.080078125 148719.75 189.10379028320312 26717.53125 192.36094665527344 10500.7138671875 198.48573303222656 10210.6650390625 199.2568817138672 13056.0498046875 200.90260314941406 10197.82421875 200.92166137695312 10638.1318359375 200.94508361816406 7863.869140625 200.98594665527344 11885.255859375 201.04541015625 7995.17724609375 201.06446838378906 8211.2119140625 201.09034729003906 11515.611328125 201.14266967773438 7698.587890625 201.17449951171875 8333.24609375 201.19407653808594 5486.498046875 201.21914672851562 4773.97998046875 201.25559997558594 6363.14501953125 205.43203735351562 6638.3125 208.63601684570312 5348.78125 216.0660858154297 15346.0703125 232.81910705566406 11892.3408203125 232.82704162597656 6532.70166015625 232.90451049804688 13056.28125 232.91453552246094 11337.7978515625 232.9366455078125 16098.5244140625 232.94700622558594 15378.2275390625 232.95826721191406 19423.29296875 232.96873474121094 19518.615234375 232.9796600341797 22267.583984375 232.99009704589844 23274.6171875 233.00099182128906 25031.677734375 233.01190185546875 29911.212890625 233.02227783203125 29312.697265625 233.03343200683594 39008.8046875 233.04425048828125 41300.23046875 233.05374145507812 28823.984375 233.09327697753906 5992162.5 233.11798095703125 41697.5078125 233.1302947998047 33508.67578125 233.1409454345703 39114.71875 233.15109252929688 31930.126953125 233.16232299804688 32864.046875 233.17324829101562 31856.93359375 233.18362426757812 25487.978515625 233.19467163085938 24478.0703125 233.20509338378906 20312.171875 233.2164306640625 21765.873046875 233.22637939453125 16404.9765625 233.23800659179688 18806.876953125 233.24801635742188 13797.7861328125 233.2594451904297 15737.2841796875 233.26925659179688 10922.93359375 233.29173278808594 13016.201171875 233.30099487304688 8253.61328125 233.3675994873047 11831.177734375 233.3759765625 5696.3408203125 233.3999786376953 11841.810546875 233.40846252441406 5475.23046875 234.8769989013672 4670.365234375 259.9983215332031 12387.638671875 271.25872802734375 16823.71484375 273.60748291015625 7388.94921875 276.8345642089844 6544.02490234375 280.540771484375 5335.59716796875 281.64984130859375 6172.13037109375 283.863037109375 14908.638671875 290.7532043457031 5815.4736328125 332.09930419921875 5606.85205078125 332.21697998046875 6526.587890625 332.4402160644531 7946.52099609375 339.5882568359375 12895.8798828125 340.41192626953125 5661.9697265625 340.5290222167969 34388.9921875 354.2976379394531 16855.314453125 410.89849853515625 7023.2470703125 460.6678771972656 5104.357421875 462.2188415527344 6538.23095703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677469 PEPMASS=233.093277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677469 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677469 SCANS=542 54.8771858215332 4904.82275390625 56.32549285888672 7858.88671875 56.32790756225586 7601.1083984375 56.33500671386719 16579.9375 56.33910369873047 25519.666015625 56.34262466430664 7213.3486328125 56.34469223022461 15683.40234375 56.34739685058594 23731.580078125 56.3513069152832 37239.19921875 56.35664367675781 32686.966796875 56.35945510864258 8278.265625 56.36224365234375 14473.6279296875 56.36697769165039 7524.10595703125 56.37016677856445 14758.021484375 56.375633239746094 21114.357421875 56.38157272338867 8223.3486328125 56.38379669189453 5331.00927734375 56.38786315917969 19349.8203125 56.393821716308594 12194.9013671875 56.39775848388672 14938.853515625 56.400787353515625 8947.0810546875 56.40294647216797 7573.0146484375 56.40593719482422 12474.912109375 56.409793853759766 17163.87109375 56.41355895996094 12374.3857421875 56.4179573059082 8427.9150390625 56.42231750488281 9043.5595703125 56.42647171020508 10079.70703125 56.43205642700195 4719.912109375 56.43450927734375 7419.2802734375 56.43903732299805 4385.72802734375 56.44236755371094 5770.05419921875 56.44739532470703 4445.10546875 57.4965934753418 4827.20947265625 60.071170806884766 6716.79345703125 67.81534576416016 5311.7861328125 68.0623550415039 5559.79736328125 72.00953674316406 27801.96875 72.35958862304688 14704.5390625 72.36349487304688 8804.53125 72.37124633789062 8536.8876953125 72.37645721435547 23597.208984375 72.3804702758789 13508.126953125 72.3847885131836 19128.615234375 72.39179229736328 7304.36962890625 72.40206909179688 11412.4453125 72.41166687011719 14144.638671875 72.42212677001953 7183.74072265625 72.42987060546875 8567.4521484375 72.44092559814453 14461.859375 72.44392395019531 10456.3134765625 72.458984375 10520.857421875 72.46206665039062 9936.6005859375 72.46852111816406 7086.5556640625 72.47615814208984 6403.93994140625 72.48035430908203 5285.48095703125 72.49441528320312 6351.59326171875 74.02510070800781 73295.296875 85.14073181152344 7027.603515625 85.14628601074219 16296.349609375 85.1590576171875 5933.96044921875 87.51167297363281 6684.56298828125 96.32856750488281 9361.2744140625 96.34004974365234 6376.07861328125 96.350341796875 11726.775390625 96.36016845703125 15268.2509765625 96.36714172363281 6694.31298828125 96.37113189697266 8866.1005859375 96.39178466796875 7104.80615234375 96.40470123291016 6293.9326171875 96.41497039794922 9253.5869140625 96.42509460449219 8302.591796875 96.4367446899414 6436.13330078125 96.44519805908203 6305.05908203125 96.45294189453125 10359.2626953125 96.48023986816406 9661.6484375 96.50778198242188 7843.39013671875 97.39615631103516 4671.71630859375 110.9083480834961 5236.41015625 131.03790283203125 350221.75 131.27142333984375 6166.833984375 132.04470825195312 6792.91455078125 134.57281494140625 11280.62890625 134.5947265625 7079.9794921875 134.61956787109375 11878.83203125 134.63351440429688 5654.8212890625 134.65289306640625 4943.19189453125 134.67404174804688 7101.2451171875 134.68417358398438 6922.3828125 134.72891235351562 6586.068359375 144.04588317871094 13332.13671875 145.0537567138672 9902.1884765625 145.86737060546875 9914.2373046875 145.962158203125 5773.70068359375 145.96881103515625 6858.0966796875 145.99505615234375 10134.5966796875 146.00584411621094 12217.59375 146.0165557861328 14896.1396484375 146.03262329101562 24278.07421875 146.04144287109375 12441.2138671875 146.06138610839844 3257048.75 146.0859375 22524.458984375 146.09471130371094 11132.7099609375 146.10159301757812 14535.642578125 146.10769653320312 11121.6259765625 146.11318969726562 8922.126953125 146.1232452392578 9738.451171875 146.1338653564453 8973.087890625 147.03330993652344 8735.5341796875 157.05361938476562 510136.9375 157.96070861816406 5283.72900390625 158.0607452392578 8839.927734375 160.07699584960938 48588.68359375 160.1557159423828 4712.0888671875 162.0924835205078 5536.09814453125 172.07704162597656 571404.3125 173.07228088378906 172639.140625 173.6058349609375 7897.1826171875 173.9511260986328 8650.9248046875 173.97836303710938 7179.02978515625 173.98443603515625 6455.2392578125 173.99267578125 10520.1435546875 173.99813842773438 8363.001953125 174.0062713623047 11774.0595703125 174.01300048828125 11506.1005859375 174.02011108398438 12697.7822265625 174.02639770507812 12006.6416015625 174.03347778320312 14901.3603515625 174.04156494140625 24179.287109375 174.05479431152344 19678.919921875 174.0799560546875 3527510.75 174.10362243652344 14224.7685546875 174.1105194091797 22322.65234375 174.12338256835938 14605.419921875 174.1314697265625 17788.263671875 174.14483642578125 12068.140625 174.15171813964844 11361.6689453125 174.15843200683594 9309.6943359375 174.1649932861328 7861.15576171875 174.17327880859375 11234.3515625 174.2009735107422 8507.474609375 174.2059783935547 5077.87158203125 187.08758544921875 15733.7783203125 188.03570556640625 13951.7919921875 189.06829833984375 14913.9013671875 189.10350036621094 1269513.625 189.13119506835938 7364.16259765625 192.3619842529297 12830.693359375 198.49546813964844 9091.685546875 199.27130126953125 10745.9345703125 201.00340270996094 12941.0810546875 201.025634765625 13334.0478515625 201.08843994140625 13806.4482421875 201.19032287597656 13314.1513671875 201.27346801757812 8463.1328125 202.05186462402344 12621.3916015625 205.4394989013672 8900.0849609375 215.0825653076172 27644.197265625 216.06678771972656 441789.5625 218.06980895996094 60117.75390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677470 PEPMASS=467.193909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677470 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677470 SCANS=543 116.09890747070312 4885.3408203125 131.0376434326172 5695.76611328125 134.52391052246094 4390.8017578125 134.5623779296875 9264.578125 134.57252502441406 10408.0078125 134.6190948486328 12357.7861328125 134.62998962402344 7022.93408203125 134.6525115966797 6395.5185546875 134.66342163085938 5343.41845703125 134.68116760253906 9409.982421875 134.689208984375 7755.04150390625 134.725830078125 7213.94140625 134.7366943359375 5464.43896484375 144.04550170898438 16192.84375 146.06138610839844 62699.265625 157.05369567871094 40015.00390625 172.07684326171875 13713.546875 173.0718994140625 8668.826171875 174.0800018310547 133085.953125 189.1036376953125 34281.4453125 191.07943725585938 16848.8125 191.1064910888672 22063.71484375 191.123291015625 20206.890625 192.3500213623047 8095.6982421875 198.4959716796875 7036.38427734375 199.27072143554688 11451.03515625 201.01026916503906 12545.51953125 201.08932495117188 13588.6552734375 201.15402221679688 8023.80859375 201.16249084472656 7673.30322265625 201.18565368652344 11215.2177734375 201.27001953125 8456.5048828125 201.35301208496094 5661.23095703125 205.44480895996094 6205.71630859375 216.06631469726562 10105.22265625 218.84326171875 4828.41064453125 232.80821228027344 11274.4794921875 232.93692016601562 15396.42578125 232.9464569091797 11643.427734375 232.95831298828125 18449.810546875 232.9690399169922 18751.84765625 232.9785614013672 14366.2880859375 232.9907684326172 26182.513671875 233.0006866455078 19520.10546875 233.01171875 28027.84375 233.02268981933594 30833.5859375 233.0330047607422 29110.6953125 233.04405212402344 33727.91015625 233.05494689941406 34611.6953125 233.09317016601562 5345910.0 233.12924194335938 23859.1953125 233.1410369873047 36757.578125 233.1515655517578 32511.50390625 233.16197204589844 26156.125 233.1732635498047 29009.177734375 233.18405151367188 25175.79296875 233.19351196289062 15863.9453125 233.20571899414062 23527.74609375 233.21621704101562 18253.271484375 233.22608947753906 12497.91796875 233.24879455566406 16265.1298828125 233.25840759277344 10423.9716796875 258.5065612792969 5657.95361328125 259.523681640625 5200.3251953125 260.0185852050781 10631.0322265625 271.2442626953125 17962.548828125 273.6109924316406 8783.6572265625 279.03515625 5876.189453125 279.7916259765625 6374.92529296875 283.8646240234375 15758.69140625 328.76031494140625 5272.37451171875 332.2505187988281 6354.80859375 332.3880310058594 6975.171875 332.5372314453125 5165.51513671875 332.6033020019531 6516.5576171875 339.61376953125 12551.1298828125 340.5758972167969 35698.8125 340.6848449707031 8902.064453125 354.27801513671875 17054.01171875 417.998291015625 4404.39111328125 433.4245910644531 4660.83544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677471 PEPMASS=489.175873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677471 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677471 SCANS=551 131.26675415039062 5658.90380859375 134.57180786132812 12828.771484375 134.59011840820312 5722.24951171875 134.61668395996094 6316.67626953125 134.63580322265625 6001.2314453125 134.65054321289062 11188.4873046875 134.666748046875 10951.57421875 134.6811065673828 6317.91748046875 134.6999053955078 7723.9501953125 134.7049560546875 7742.6748046875 134.7222442626953 7040.619140625 155.64166259765625 4546.10205078125 157.45973205566406 5798.9140625 158.79798889160156 5674.4619140625 166.41517639160156 6638.15625 173.6252899169922 6388.96728515625 190.00863647460938 5373.52001953125 191.0668182373047 11003.4482421875 191.09336853027344 20719.43359375 191.10772705078125 21484.228515625 191.1199188232422 21990.912109375 191.1442108154297 13410.751953125 192.3552703857422 8598.7880859375 198.49961853027344 9141.052734375 199.27337646484375 13911.03515625 201.01248168945312 10563.986328125 201.09591674804688 12878.017578125 201.13038635253906 11069.615234375 201.14620971679688 8487.3896484375 201.17652893066406 10207.921875 201.23663330078125 8810.6357421875 201.253173828125 7543.3115234375 201.3223876953125 5603.04345703125 205.45399475097656 8649.4501953125 260.0289306640625 8920.580078125 271.1875 4961.90771484375 271.2489929199219 15484.6171875 279.2884216308594 5580.80419921875 279.59759521484375 7130.06298828125 279.76068115234375 4932.732421875 283.8623352050781 15119.4794921875 332.25048828125 5877.4072265625 332.4315185546875 11571.1865234375 332.5433349609375 6819.81494140625 332.58880615234375 9650.3271484375 339.6285095214844 12310.6533203125 340.5428466796875 9010.8427734375 340.58355712890625 33614.26171875 340.6781005859375 5590.822265625 354.2871398925781 13806.830078125 462.2699279785156 6289.97998046875 473.8903503417969 5342.0703125 474.4497985839844 6862.50244140625 482.2237243652344 10347.9736328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677472 PEPMASS=233.093369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677472 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677472 SCANS=557 56.26028060913086 5656.6103515625 56.263336181640625 8909.4892578125 56.27249526977539 10112.8427734375 56.27622604370117 18031.017578125 56.2810173034668 5304.36865234375 56.28571701049805 13634.5126953125 56.289363861083984 38882.5625 56.29277420043945 10944.37109375 56.295677185058594 12883.5009765625 56.29903793334961 19834.3125 56.30290985107422 25039.837890625 56.30707931518555 18227.34375 56.310672760009766 25039.701171875 56.31342697143555 13219.380859375 56.3160285949707 14448.244140625 56.318504333496094 8730.9580078125 56.32088088989258 7775.68408203125 56.32406234741211 25179.982421875 56.329586029052734 13134.2587890625 56.33169937133789 9349.3486328125 56.335025787353516 7384.421875 56.338253021240234 16885.283203125 56.346221923828125 12542.7216796875 56.35152053833008 15370.6318359375 56.35784912109375 12532.068359375 56.361289978027344 12070.3701171875 56.3640251159668 10319.4287109375 56.37028503417969 5540.41943359375 56.376346588134766 11358.939453125 56.38884353637695 6759.7548828125 56.410423278808594 7700.3310546875 56.41338348388672 5373.56689453125 72.00955200195312 16507.638671875 72.26021575927734 7736.6923828125 72.27714538574219 9956.90234375 72.28158569335938 6721.41162109375 72.29704284667969 22293.37109375 72.30126190185547 15222.39453125 72.3063735961914 8677.958984375 72.311279296875 9399.4755859375 72.31603240966797 12557.927734375 72.32347869873047 12766.083984375 72.33029174804688 14865.3427734375 72.336181640625 9100.201171875 72.33877563476562 8426.05859375 72.34321594238281 5451.041015625 72.34636688232422 15223.2841796875 72.35491943359375 12429.724609375 72.36060333251953 6687.40087890625 72.36964416503906 10980.30078125 72.37898254394531 9455.0966796875 72.38311004638672 7367.9580078125 72.3864974975586 7982.810546875 72.396484375 6850.0126953125 72.40121459960938 8141.029296875 72.41474151611328 6588.447265625 74.02510070800781 53301.03515625 76.33743286132812 4737.93896484375 80.92820739746094 4803.59423828125 85.15336608886719 16227.6611328125 85.19677734375 4852.3271484375 88.75650787353516 5372.37646484375 94.60302734375 4045.401123046875 96.22538757324219 5903.29248046875 96.24765014648438 11790.4169921875 96.25341796875 14873.3173828125 96.26131439208984 7327.32080078125 96.2684555053711 10375.271484375 96.27710723876953 6461.6279296875 96.28778839111328 10335.8779296875 96.29740142822266 10042.9609375 96.3108901977539 10387.3671875 96.3212661743164 6224.16162109375 96.33634948730469 10924.6337890625 96.34915924072266 5170.45703125 96.35747528076172 5575.5771484375 96.36458587646484 7371.591796875 96.37226104736328 7309.0068359375 96.50029754638672 5042.0791015625 102.71542358398438 4711.6435546875 108.03318786621094 4978.23828125 131.03794860839844 275005.625 134.4254150390625 8732.419921875 134.45257568359375 6071.630859375 134.46875 9822.912109375 134.48483276367188 8722.0849609375 134.5011444091797 5084.2685546875 134.56419372558594 7734.83349609375 134.60935974121094 5641.0615234375 137.54945373535156 6866.86474609375 144.04576110839844 12818.1806640625 145.0538787841797 10300.3330078125 146.00042724609375 8892.2724609375 146.00637817382812 8063.8203125 146.0172119140625 9083.322265625 146.0226593017578 10702.1123046875 146.02818298339844 10295.4599609375 146.03807067871094 15399.8994140625 146.04330444335938 12020.5712890625 146.06141662597656 2654192.75 146.0811309814453 14732.228515625 146.0912322998047 13643.650390625 146.0968475341797 12625.1904296875 146.10275268554688 8379.806640625 146.11253356933594 10452.5478515625 146.1192626953125 5916.68994140625 146.12393188476562 5562.07373046875 146.1287384033203 6796.76318359375 146.13978576660156 7722.35205078125 146.14427185058594 6827.49267578125 157.05360412597656 396475.0 158.06211853027344 7639.6748046875 160.0772247314453 45505.16796875 166.4344940185547 7582.4013671875 172.0770263671875 463180.28125 173.0723114013672 163333.03125 173.99948120117188 7614.60498046875 174.00540161132812 6458.8525390625 174.0128631591797 7707.83642578125 174.020263671875 9743.4169921875 174.02696228027344 10415.4677734375 174.0333709716797 11543.2451171875 174.04132080078125 16009.8623046875 174.05453491210938 15352.6259765625 174.08001708984375 2779224.25 174.10459899902344 15068.2021484375 174.11636352539062 11874.4140625 174.12449645996094 15902.9169921875 174.1371612548828 8502.3583984375 174.14544677734375 12060.7978515625 174.15896606445312 8057.03076171875 174.16563415527344 6588.15478515625 174.17178344726562 5646.73388671875 174.18003845214844 6893.07421875 187.0879364013672 11562.26953125 187.97035217285156 5172.28125 188.03524780273438 10936.099609375 189.068359375 12351.748046875 189.10353088378906 1097454.375 189.14683532714844 6770.4873046875 192.34947204589844 7332.4072265625 198.51393127441406 8273.380859375 199.29026794433594 10621.888671875 200.7874755859375 8702.484375 200.796875 8905.9873046875 200.8683319091797 8743.9658203125 200.89605712890625 12838.3486328125 200.92318725585938 12359.1533203125 200.95848083496094 13698.1201171875 200.98193359375 9707.8330078125 201.01675415039062 7687.66064453125 201.0435333251953 7282.47314453125 201.0661163330078 5641.7724609375 202.05076599121094 13370.3388671875 205.47483825683594 9070.4150390625 210.80795288085938 5068.1826171875 215.08255004882812 27681.513671875 216.06686401367188 353909.96875 218.06997680664062 51723.72265625 235.04998779296875 10219.7119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677473 PEPMASS=467.193665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=119802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677473 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677473 SCANS=554 115.57878875732422 6446.1806640625 124.6991958618164 5338.98583984375 129.6116485595703 5307.28759765625 130.93087768554688 4345.11083984375 131.27125549316406 7610.80322265625 134.4335174560547 14125.283203125 134.46875 4443.888671875 134.4793701171875 13952.2041015625 134.53102111816406 9695.939453125 134.5432891845703 6925.14599609375 134.5765838623047 8125.9111328125 144.04501342773438 10265.8486328125 146.06129455566406 61080.58984375 157.05352783203125 33942.26953125 157.46435546875 8018.216796875 160.67657470703125 5606.2353515625 166.43603515625 6504.86328125 167.734619140625 5378.26953125 172.07681274414062 9928.27734375 173.07220458984375 11764.994140625 174.079833984375 147778.703125 189.10333251953125 33448.71875 191.07003784179688 7027.54052734375 191.0848388671875 15786.5380859375 191.0970001220703 17863.837890625 191.1157989501953 20072.76953125 191.1370391845703 12720.32421875 198.5172119140625 8478.1435546875 199.29241943359375 10790.4033203125 200.79080200195312 8717.681640625 200.81143188476562 11327.0341796875 200.83651733398438 6277.17919921875 200.88197326660156 16362.3955078125 200.93222045898438 6642.79931640625 200.97923278808594 16914.470703125 200.998291015625 6712.60498046875 201.0137176513672 4745.34326171875 201.06130981445312 15532.31640625 201.14356994628906 6199.74365234375 214.32769775390625 6038.14697265625 216.06674194335938 14382.2236328125 218.4371337890625 4259.9951171875 232.90457153320312 12772.7578125 232.9139404296875 8896.8583984375 232.99034118652344 22377.22265625 233.00115966796875 23861.96484375 233.01165771484375 23507.23046875 233.022216796875 25202.173828125 233.03370666503906 35886.6796875 233.0433349609375 28055.7890625 233.05490112304688 33439.84375 233.0931396484375 5234417.5 233.12979125976562 24344.369140625 233.14108276367188 37100.015625 233.15133666992188 30880.48046875 233.16241455078125 29555.953125 233.17288208007812 24884.671875 233.1838836669922 23547.580078125 233.19430541992188 19287.82421875 233.2056427001953 21592.96875 233.21609497070312 17655.30859375 233.22657775878906 14505.4560546875 233.23797607421875 16189.107421875 233.2480010986328 11799.8896484375 260.05072021484375 11939.6044921875 271.2597351074219 18003.318359375 280.05841064453125 5134.2919921875 280.4915771484375 5683.88134765625 283.8631286621094 15216.583984375 289.34625244140625 5088.86376953125 331.9124450683594 6232.0888671875 332.0342102050781 5403.69775390625 332.12652587890625 5301.54541015625 332.26422119140625 4769.54150390625 339.6611633300781 14902.490234375 340.5025329589844 10160.017578125 340.5474853515625 5461.17578125 340.598388671875 20523.767578125 340.6396179199219 20486.39453125 354.299560546875 13251.39453125 393.0990905761719 5935.615234375 462.3172912597656 8155.2607421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677474 PEPMASS=190.087143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677474 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677474 SCANS=1262 56.274818420410156 5699.05859375 56.28046798706055 7501.71826171875 56.28269958496094 4376.7119140625 56.286991119384766 17971.857421875 56.28980255126953 18474.498046875 56.29267120361328 16037.044921875 56.29439926147461 12737.298828125 56.298954010009766 35419.5546875 56.30487823486328 16962.99609375 56.30716323852539 13864.4609375 56.31151580810547 26667.341796875 56.3145751953125 28231.533203125 56.32261276245117 17233.171875 56.32583236694336 22832.359375 56.331275939941406 18307.607421875 56.3347282409668 8776.3515625 56.340206146240234 14920.357421875 56.34737777709961 10413.861328125 56.353294372558594 25288.111328125 56.35804748535156 5331.4853515625 56.359840393066406 9059.90625 56.36567687988281 22110.30859375 56.370140075683594 9226.63671875 56.377933502197266 15530.9990234375 56.380523681640625 6354.29931640625 56.39048385620117 11114.72265625 56.40258026123047 6195.44775390625 56.66541290283203 4785.03955078125 61.24691390991211 5249.33544921875 72.29109954833984 6859.27001953125 72.29537200927734 7064.35205078125 72.29948425292969 11014.130859375 72.30925750732422 15037.9970703125 72.31167602539062 18121.78515625 72.31724548339844 14095.26953125 72.32247924804688 14451.19140625 72.32697296142578 21286.103515625 72.33489990234375 9199.853515625 72.34259033203125 10571.8515625 72.34769439697266 14362.29296875 72.35647583007812 12683.03125 72.36985778808594 11850.615234375 72.37934875488281 8317.244140625 72.38780975341797 14412.658203125 72.39734649658203 6906.146484375 72.40554809570312 10603.4482421875 72.42337799072266 9139.9736328125 72.44091033935547 4678.42236328125 76.32412719726562 4964.1611328125 76.95243835449219 5482.49072265625 78.96173858642578 4583.93115234375 81.98258209228516 6175.0859375 85.22852325439453 8707.2275390625 85.23474884033203 13766.865234375 85.2466049194336 6171.8828125 87.25579833984375 6247.66943359375 96.24779510498047 6821.62255859375 96.25471496582031 8325.9912109375 96.2656021118164 9435.119140625 96.27479553222656 10761.134765625 96.28227996826172 16479.74609375 96.29020690917969 9826.65234375 96.292236328125 9222.6171875 96.3122787475586 9732.59765625 96.3182144165039 8753.26171875 96.33448028564453 5072.86328125 96.35523986816406 7348.990234375 96.3624267578125 8177.4404296875 96.36981201171875 8391.4296875 96.37739562988281 6055.05419921875 96.38247680664062 8726.375 96.40994262695312 9636.986328125 102.72622680664062 5849.5810546875 108.03309631347656 4777.1552734375 126.16429901123047 5390.70068359375 131.27134704589844 8883.9033203125 134.46807861328125 11296.4091796875 134.484619140625 9892.498046875 134.5162811279297 9490.1904296875 134.54893493652344 6193.23779296875 134.59925842285156 7238.17626953125 134.61143493652344 6940.4013671875 134.6355743408203 5766.75927734375 134.7700653076172 4937.0908203125 157.46603393554688 5808.11474609375 164.00308227539062 4662.48486328125 166.21475219726562 6524.95556640625 167.71730041503906 5522.3037109375 175.06402587890625 218210.171875 176.1058349609375 5308.72216796875 192.36141967773438 10238.501953125 198.3432159423828 5153.556640625 198.38442993164062 8085.30029296875 199.13916015625 10813.8076171875 200.86598205566406 14473.2705078125 200.89874267578125 8979.8837890625 200.9396209716797 12599.6259765625 201.00425720214844 10030.9326171875 201.0301513671875 10224.7080078125 201.08384704589844 10694.2216796875 201.11280822753906 9731.341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677475 PEPMASS=190.08699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677475 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677475 SCANS=1015 56.27372360229492 5909.74462890625 56.276363372802734 10054.0810546875 56.27992248535156 13631.826171875 56.28309631347656 18578.111328125 56.285064697265625 16086.36328125 56.28840255737305 17245.904296875 56.29238510131836 30261.224609375 56.29679489135742 16278.42578125 56.29985809326172 18582.66796875 56.30538558959961 21964.544921875 56.307369232177734 19143.103515625 56.31048583984375 9639.1220703125 56.31593704223633 16016.6806640625 56.319095611572266 15600.8447265625 56.322547912597656 10171.9697265625 56.325992584228516 17248.302734375 56.32895278930664 23423.59375 56.33434295654297 13823.4921875 56.340518951416016 6687.07666015625 56.34253692626953 9226.7880859375 56.34492111206055 19478.271484375 56.34832763671875 6137.90478515625 56.35205841064453 9685.1259765625 56.35517501831055 15444.703125 56.35736846923828 24463.46875 56.3631591796875 5103.97021484375 56.3673095703125 9522.712890625 56.36981964111328 14083.7880859375 56.375244140625 8007.4580078125 56.378929138183594 5836.51953125 56.38291931152344 8011.7412109375 56.38721466064453 7450.9951171875 56.396366119384766 5932.07763671875 56.40964126586914 6320.7685546875 56.411293029785156 6126.61376953125 57.07666015625 4639.50634765625 60.591068267822266 4974.24658203125 63.9586067199707 4418.4970703125 67.82718658447266 4786.11962890625 67.945068359375 5450.87451171875 71.05167388916016 4562.72900390625 72.2885971069336 11227.04296875 72.2933349609375 11382.7548828125 72.29978942871094 11675.333984375 72.3022689819336 12747.6630859375 72.3071517944336 13438.244140625 72.31155395507812 14626.8369140625 72.31813049316406 21306.5859375 72.32485961914062 10853.6279296875 72.33809661865234 11619.599609375 72.34780883789062 16342.6796875 72.35388946533203 9424.5419921875 72.36099243164062 12229.390625 72.3685073852539 9014.5224609375 72.37246704101562 10362.55078125 72.37947082519531 7549.1904296875 72.38605499267578 7134.66552734375 72.39041900634766 7689.20849609375 72.3959732055664 8699.7099609375 72.41075897216797 6623.26220703125 72.41405487060547 8018.64013671875 85.2056884765625 5442.44091796875 85.21206665039062 14145.505859375 85.22613525390625 4969.75048828125 87.23887634277344 4578.64794921875 92.99921417236328 5186.056640625 96.24302673339844 7207.09912109375 96.2624282836914 9155.419921875 96.26968383789062 14834.208984375 96.28008270263672 11572.0498046875 96.29374694824219 6495.97705078125 96.3112564086914 8137.29150390625 96.32225799560547 9021.1474609375 96.33154296875 6916.046875 96.34419250488281 7442.24609375 96.35372924804688 8611.0712890625 96.37162017822266 5660.9130859375 96.38233184814453 5170.97314453125 96.39068603515625 7197.2568359375 96.418212890625 6322.81640625 96.4452133178711 5712.9150390625 110.02054595947266 5256.171875 116.20067596435547 5638.904296875 117.24728393554688 4859.3134765625 124.93197631835938 5011.26806640625 129.09347534179688 5514.27392578125 134.4548797607422 11130.025390625 134.4718780517578 9131.15625 134.49978637695312 8223.8935546875 134.51194763183594 7152.27685546875 134.5394287109375 9460.5830078125 134.5644989013672 6543.90185546875 134.57037353515625 6480.3837890625 134.59295654296875 6770.44775390625 134.61871337890625 5466.7783203125 137.36666870117188 7225.9599609375 147.70712280273438 5569.94921875 164.05526733398438 5016.546875 166.20347595214844 5037.6962890625 166.2148895263672 8519.6259765625 175.06396484375 162866.3125 198.3800811767578 7906.22998046875 199.1431884765625 9843.580078125 200.81121826171875 7115.15966796875 200.82955932617188 13864.3154296875 200.86187744140625 8457.166015625 200.91200256347656 14721.1669921875 200.97506713867188 13035.1123046875 201.0049285888672 10466.6025390625 201.03436279296875 7355.26318359375 201.0826873779297 5385.1240234375 201.114501953125 6150.0078125 201.13294982910156 8421.0068359375 201.1643829345703 5201.197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677476 PEPMASS=190.087158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677476 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677476 SCANS=1099 56.23754119873047 7953.43017578125 56.24051284790039 6789.75927734375 56.24344253540039 8080.69775390625 56.24679183959961 17862.802734375 56.24956130981445 20015.705078125 56.25288009643555 15730.80859375 56.2547607421875 15329.203125 56.258758544921875 38233.390625 56.2650146484375 14349.27734375 56.266807556152344 11924.6435546875 56.2710075378418 31404.447265625 56.2745361328125 24598.98828125 56.27783966064453 7365.7978515625 56.279273986816406 8166.0888671875 56.282318115234375 10993.4052734375 56.28525924682617 19395.630859375 56.29094696044922 18708.45703125 56.294620513916016 13662.5166015625 56.298583984375 14414.40625 56.30257797241211 4946.861328125 56.306941986083984 15962.4130859375 56.312904357910156 21982.4453125 56.315574645996094 7107.9814453125 56.31790542602539 7733.85888671875 56.32515335083008 22631.041015625 56.3284912109375 9246.66796875 56.33229064941406 6779.51611328125 56.33756637573242 16301.921875 56.34440994262695 6366.6796875 56.34959411621094 10014.5693359375 56.36204147338867 8721.59765625 56.3660774230957 4592.7919921875 63.95327377319336 4395.70751953125 66.96195220947266 4549.42822265625 72.23950958251953 6918.1796875 72.24327850341797 9778.7607421875 72.24803161621094 12357.521484375 72.25694274902344 18557.568359375 72.26048278808594 14854.5419921875 72.265869140625 12908.759765625 72.27102661132812 11361.3193359375 72.2750244140625 22745.064453125 72.28046417236328 7969.791015625 72.28372192382812 8071.87939453125 72.28907775878906 4497.18408203125 72.29560089111328 18896.931640625 72.30248260498047 10484.2412109375 72.31177520751953 5495.35009765625 72.31816101074219 9675.19921875 72.32720947265625 7144.47509765625 72.33566284179688 18992.8515625 72.35331726074219 11430.5830078125 72.37127685546875 5796.8564453125 72.38938903808594 8385.5830078125 75.46293640136719 5447.14013671875 81.68497467041016 4368.41015625 81.6880874633789 4287.25 82.82696533203125 4532.47216796875 85.22746276855469 13139.681640625 87.23332214355469 5565.7275390625 87.26671600341797 5227.52880859375 95.18450927734375 4963.50439453125 96.19776916503906 8118.89892578125 96.20582580566406 10170.4423828125 96.21369934082031 15060.67578125 96.22067260742188 11332.7646484375 96.22406768798828 10807.4208984375 96.23414611816406 5251.16552734375 96.2430648803711 7685.298828125 96.25054168701172 9287.3984375 96.2615737915039 8323.376953125 96.28653717041016 9417.1279296875 96.29243469238281 5499.9931640625 96.3138656616211 10814.072265625 96.33412170410156 7345.74267578125 96.34075164794922 8909.1435546875 96.44551086425781 6022.3251953125 107.76824188232422 6023.220703125 114.13882446289062 4699.99609375 114.78947448730469 5363.54638671875 116.11974334716797 4861.1806640625 131.27197265625 8329.5078125 132.7078399658203 4793.56103515625 134.3441162109375 7334.1484375 134.3571014404297 6052.2587890625 134.3700714111328 10944.9521484375 134.38900756835938 10363.94140625 134.4136505126953 5124.83203125 134.41976928710938 6563.7919921875 134.4304962158203 7683.1240234375 134.4545440673828 8574.572265625 134.4801788330078 9806.486328125 153.68359375 4724.6455078125 157.4652862548828 6280.81982421875 160.18487548828125 6357.72216796875 166.20880126953125 5918.556640625 170.60202026367188 4531.359375 175.06419372558594 32018.322265625 192.36158752441406 6765.20849609375 199.1462860107422 10595.357421875 200.65550231933594 9260.50390625 200.70579528808594 8341.845703125 200.7416534423828 8611.9638671875 200.7578125 8899.9814453125 200.78797912597656 10726.9375 200.88671875 12025.1181640625 200.94032287597656 7010.34765625 200.96774291992188 8390.9443359375 201.02488708496094 4883.2314453125 201.10482788085938 6022.8515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677477 PEPMASS=190.087402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677477 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677477 SCANS=826 55.55017852783203 5128.1015625 56.09877014160156 7785.90771484375 56.10460662841797 7303.38623046875 56.10818862915039 19372.01171875 56.110572814941406 19562.044921875 56.115150451660156 6651.01708984375 56.11702346801758 14037.7890625 56.121097564697266 34480.55078125 56.12520980834961 17671.224609375 56.12834930419922 17931.298828125 56.134559631347656 8817.0087890625 56.137657165527344 33288.484375 56.140201568603516 19685.00390625 56.14530944824219 22838.419921875 56.14789962768555 10852.3037109375 56.15089416503906 11980.9921875 56.15536880493164 11599.97265625 56.158267974853516 10803.6494140625 56.16326904296875 14996.3955078125 56.17278289794922 19256.14453125 56.181800842285156 9953.369140625 56.18473434448242 19728.99609375 56.193870544433594 9390.693359375 56.1968879699707 14622.70703125 56.20609664916992 7265.99609375 56.20924758911133 10882.2060546875 56.22159957885742 9284.6240234375 56.24623489379883 5938.81494140625 60.69556427001953 5247.49267578125 66.07339477539062 4525.37646484375 66.07599639892578 4662.705078125 72.06012725830078 5249.734375 72.06394958496094 9355.4052734375 72.07742309570312 9087.7587890625 72.08140563964844 20122.103515625 72.08943176269531 7600.41845703125 72.09984588623047 14147.1796875 72.10420227050781 20512.328125 72.1150894165039 13665.2705078125 72.12285614013672 9921.75 72.13612365722656 7093.8134765625 72.13949584960938 11689.8681640625 72.15007019042969 7129.34814453125 72.1568603515625 8823.263671875 72.16058349609375 5601.20556640625 72.16842651367188 10059.8564453125 72.17406463623047 8886.5029296875 72.25894927978516 5692.98095703125 76.82927703857422 4166.697265625 85.15617370605469 8949.6748046875 85.16234588623047 12287.310546875 85.16850280761719 6376.72900390625 94.73519134521484 4974.900390625 95.9484634399414 4771.25634765625 95.95231628417969 5729.8828125 95.9594955444336 17500.423828125 95.9667739868164 6231.00830078125 95.97432708740234 6533.34228515625 95.98741912841797 17770.783203125 95.99422454833984 10573.6484375 96.00720977783203 8386.0888671875 96.0169448852539 4184.70068359375 96.02130889892578 8177.7333984375 96.04855346679688 8444.1025390625 96.05439758300781 7743.03076171875 96.06510162353516 6560.107421875 96.072265625 5056.49609375 96.07551574707031 8062.89453125 96.0831298828125 6516.91845703125 96.10980987548828 6410.52783203125 96.12008666992188 5401.9306640625 111.15961456298828 5090.265625 115.62417602539062 4865.57373046875 131.26992797851562 5521.29248046875 131.2920379638672 4873.20556640625 134.01219177246094 9745.6962890625 134.0244598388672 7259.16455078125 134.03439331054688 7662.16552734375 134.05899047851562 13125.0029296875 134.07765197753906 7773.24267578125 134.09292602539062 5991.91259765625 134.1054229736328 8786.0634765625 134.1277618408203 8383.7548828125 134.17393493652344 4711.74560546875 134.18719482421875 6515.83203125 143.47935485839844 5846.541015625 157.4628143310547 6822.18798828125 160.5233917236328 4912.92822265625 166.5023956298828 7569.3076171875 175.0275115966797 14648.6416015625 175.06407165527344 301630.59375 175.88055419921875 5221.94482421875 191.09640502929688 15877.2080078125 191.1118927001953 14060.806640625 191.12957763671875 10303.759765625 192.3645477294922 6854.841796875 193.27931213378906 5040.4580078125 198.58657836914062 8637.828125 199.35951232910156 12315.755859375 200.2023468017578 10699.029296875 200.2464599609375 12192.6201171875 200.25587463378906 9747.8857421875 200.2776641845703 7659.85595703125 200.30313110351562 11382.36328125 200.3709259033203 12225.7802734375 200.39361572265625 5342.94921875 200.4491424560547 10663.2431640625 200.53358459472656 5571.0751953125 200.6090545654297 4751.23828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677478 PEPMASS=190.087311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677478 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677478 SCANS=825 56.08447265625 8419.7841796875 56.087406158447266 12415.6884765625 56.096797943115234 19943.5703125 56.09963607788086 26279.37109375 56.10268020629883 12690.9609375 56.105323791503906 17287.294921875 56.10997772216797 28202.486328125 56.114044189453125 18916.609375 56.118316650390625 30276.34765625 56.12187194824219 20518.349609375 56.124534606933594 21977.796875 56.12723159790039 8886.955078125 56.13191223144531 13957.62109375 56.13560104370117 8039.81787109375 56.138397216796875 13727.8466796875 56.14462661743164 15436.513671875 56.14921188354492 14340.6240234375 56.15275192260742 8756.45703125 56.15611267089844 12590.478515625 56.16096878051758 17253.10546875 56.16493225097656 14437.1611328125 56.168495178222656 8328.1484375 56.17205047607422 14181.9736328125 56.1765022277832 7646.97021484375 56.180877685546875 6457.9169921875 56.184104919433594 14565.5654296875 56.1890869140625 6263.55322265625 56.19622802734375 11200.283203125 56.2003173828125 7185.77978515625 56.20826721191406 8526.4931640625 63.35954666137695 4987.97900390625 67.53592681884766 4697.78271484375 70.41553497314453 5144.82421875 72.04682922363281 6731.546875 72.05196380615234 13442.5546875 72.05628204345703 12713.0537109375 72.05976867675781 10207.5078125 72.06685638427734 14348.775390625 72.07024383544922 12820.5087890625 72.0732421875 14690.3525390625 72.07943725585938 14951.7998046875 72.08744049072266 15070.62890625 72.09147644042969 11489.46875 72.0962905883789 10779.7861328125 72.10750579833984 10422.2021484375 72.11557006835938 12334.798828125 72.12299346923828 16435.63671875 72.13384246826172 9090.5947265625 72.14009094238281 13338.236328125 72.14654541015625 8420.9697265625 72.15221405029297 7325.56591796875 72.15740203857422 7077.7578125 72.16976928710938 7415.11865234375 82.39920806884766 4572.3779296875 83.02002716064453 4998.6484375 85.14314270019531 4611.56982421875 85.14984893798828 17313.310546875 86.54934692382812 5061.5126953125 87.21905517578125 4189.8408203125 87.24239349365234 5637.67236328125 92.64949035644531 4866.57080078125 95.02838897705078 4888.59033203125 95.91083526611328 4416.93603515625 95.91802978515625 6113.9794921875 95.9256820678711 7496.05078125 95.95037841796875 16760.359375 95.96162414550781 10590.669921875 95.96665954589844 7057.78759765625 95.97227478027344 10586.9169921875 95.97856903076172 10587.51171875 95.98887634277344 9299.736328125 96.00543975830078 5877.18017578125 96.0154800415039 8745.330078125 96.02648162841797 11629.671875 96.04458618164062 8509.2333984375 96.05352020263672 13491.6171875 96.07371520996094 8411.8916015625 96.0802230834961 7325.56689453125 96.1076431274414 6374.3916015625 107.89774322509766 6344.751953125 117.38607788085938 5207.6982421875 131.25994873046875 6401.0634765625 134.00701904296875 12925.43359375 134.0263214111328 6476.71533203125 134.0511016845703 11362.9833984375 134.06829833984375 8386.2880859375 134.08587646484375 9028.84765625 134.12939453125 8255.4208984375 134.1737060546875 6492.50244140625 147.96182250976562 5350.0126953125 156.37289428710938 6086.45947265625 173.87368774414062 5823.77978515625 175.0266571044922 9239.4150390625 175.0640411376953 291103.53125 180.7911834716797 5516.7333984375 186.49728393554688 4602.9736328125 191.07977294921875 6538.943359375 191.093994140625 10437.138671875 191.1155548095703 9804.3447265625 191.13241577148438 7860.1201171875 192.34312438964844 11638.4521484375 198.58871459960938 10423.2998046875 199.35845947265625 11374.509765625 200.12026977539062 5775.32177734375 200.1367645263672 6361.560546875 200.1636505126953 16011.537109375 200.2430419921875 14962.427734375 200.28939819335938 7756.5517578125 200.30567932128906 10287.5830078125 200.3307647705078 7095.5458984375 200.36766052246094 7513.12451171875 200.3880157470703 13911.92578125 200.417724609375 5355.26513671875 200.47024536132812 8545.4892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677479 PEPMASS=190.087341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_5_methoxy_tryptophol_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=5_methoxy_tryptophol [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC=C2CCO INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=12835.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677479 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677479 SCANS=1308 56.00868225097656 8515.767578125 56.01171875 10400.7802734375 56.01476287841797 12351.1650390625 56.01769256591797 12261.20703125 56.020633697509766 21338.017578125 56.027286529541016 22087.68359375 56.03277587890625 25276.19140625 56.03726577758789 16920.11328125 56.04159927368164 29703.0390625 56.04428482055664 7367.80517578125 56.04657745361328 12290.42578125 56.0485954284668 11943.5341796875 56.0512809753418 12436.70703125 56.05461502075195 17430.16796875 56.0584602355957 22606.091796875 56.06185531616211 14644.6904296875 56.069087982177734 14831.9130859375 56.073001861572266 9614.98828125 56.07606887817383 14116.2548828125 56.082435607910156 16850.921875 56.085487365722656 9111.3046875 56.087669372558594 4958.673828125 56.090240478515625 13678.345703125 56.094974517822266 9935.982421875 56.099029541015625 7889.29345703125 56.10242462158203 17275.982421875 56.106346130371094 5393.9794921875 56.111141204833984 6762.705078125 56.11534118652344 13940.130859375 56.120540618896484 6072.373046875 56.123783111572266 6948.6591796875 56.12659454345703 8674.6640625 56.14015197753906 5733.681640625 56.15274429321289 5210.66650390625 63.31110763549805 4450.01025390625 64.84358978271484 5769.27001953125 66.14091491699219 4763.587890625 71.93987274169922 7510.34375 71.94429779052734 8501.7041015625 71.94886016845703 10432.552734375 71.95213317871094 9121.6640625 71.95841979980469 10960.7587890625 71.96147918701172 8292.2119140625 71.9694595336914 21361.724609375 71.97869873046875 18495.90234375 71.98308563232422 7747.572265625 71.98649597167969 12125.615234375 71.98980712890625 6591.123046875 71.99759674072266 14234.171875 72.00606536865234 14354.763671875 72.01162719726562 8670.3369140625 72.01890563964844 12581.521484375 72.02490234375 7443.787109375 72.03670501708984 11135.0458984375 72.04065704345703 9982.5712890625 72.04554748535156 6609.369140625 72.05073547363281 6062.861328125 72.05406951904297 8141.65966796875 72.0589599609375 7579.28076171875 72.0636215209961 8096.6240234375 72.06777954101562 6633.248046875 72.07281494140625 4519.81201171875 72.07647705078125 7067.97900390625 72.6109390258789 5515.9033203125 85.1797866821289 5856.97314453125 85.18601989746094 16283.619140625 85.19842529296875 6709.17919921875 88.74916076660156 6182.9697265625 89.95318603515625 5092.20458984375 92.33171844482422 4360.693359375 95.78447723388672 6515.36767578125 95.79174041748047 5833.54150390625 95.8113784790039 12295.59765625 95.81861877441406 12416.9287109375 95.83106231689453 10119.5615234375 95.84851837158203 7130.7890625 95.85254669189453 4669.91015625 95.86746215820312 10502.126953125 95.88629913330078 13311.2255859375 95.89472198486328 9548.5244140625 95.91365814208984 9359.88671875 95.94200134277344 6775.455078125 97.27279663085938 4688.7783203125 102.72514343261719 6104.28173828125 105.4615478515625 5233.15673828125 115.6467056274414 6171.91552734375 120.53668975830078 4917.51953125 130.3629608154297 4762.6513671875 131.27040100097656 8602.001953125 132.3363494873047 5352.25390625 133.80462646484375 6830.77978515625 133.81607055664062 7194.2978515625 133.8320770263672 5488.96826171875 133.84036254882812 6444.67041015625 133.84750366210938 6851.626953125 133.85723876953125 6433.4716796875 133.88418579101562 11019.0595703125 133.8992462158203 7252.55029296875 133.91583251953125 5212.69970703125 133.97776794433594 6551.09765625 137.6289520263672 7723.59619140625 138.0908203125 4826.783203125 148.9317626953125 5275.1962890625 166.53128051757812 5917.5927734375 168.1485137939453 4606.35302734375 173.60401916503906 5253.60888671875 175.0262908935547 6649.3623046875 175.0640411376953 436280.375 192.36026000976562 9904.88671875 198.60008239746094 10175.9482421875 199.37718200683594 11591.7138671875 199.8736572265625 9540.0888671875 199.89227294921875 13809.166015625 199.92823791503906 5387.47119140625 199.95111083984375 10893.990234375 199.9729766845703 11994.3212890625 200.01429748535156 10191.9248046875 200.0598907470703 8518.75390625 200.0897979736328 8952.751953125 200.15106201171875 6157.701171875 200.17127990722656 6599.7275390625 200.23133850097656 7169.7021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677480 PEPMASS=247.108353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677480 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677480 SCANS=645 56.138980865478516 8039.44580078125 56.1417236328125 11593.466796875 56.1446418762207 7807.6748046875 56.1511116027832 18029.998046875 56.153724670410156 29320.142578125 56.15622329711914 14062.6787109375 56.15939712524414 18220.1015625 56.16200637817383 14640.8134765625 56.164161682128906 21820.890625 56.166053771972656 30449.05078125 56.172393798828125 30812.56640625 56.17540740966797 19096.72265625 56.17914962768555 17227.994140625 56.183597564697266 12450.36328125 56.186222076416016 19663.15625 56.18866729736328 13452.76953125 56.19181442260742 21633.15234375 56.19691467285156 13010.8505859375 56.20209503173828 11564.5302734375 56.204124450683594 13003.8369140625 56.20840835571289 11520.9970703125 56.213809967041016 20620.15234375 56.220306396484375 9144.55078125 56.222225189208984 7780.1533203125 56.22576904296875 20962.677734375 56.22896194458008 7372.53759765625 56.23131561279297 4855.2548828125 56.238033294677734 14446.2626953125 56.24601745605469 5991.23583984375 56.25025177001953 10698.1015625 56.262420654296875 9439.2509765625 70.49630737304688 5483.13330078125 72.10338592529297 5554.44580078125 72.10810852050781 6891.67236328125 72.12155151367188 13543.572265625 72.12519073486328 12550.1083984375 72.1361312866211 15830.021484375 72.14176177978516 20985.916015625 72.1485366821289 16460.59375 72.15335083007812 11697.6455078125 72.16787719726562 12522.01171875 72.17609405517578 13057.6259765625 72.18415069580078 8267.8916015625 72.19075775146484 10860.7705078125 72.19396209716797 10255.15234375 72.20401000976562 8714.3525390625 72.2078628540039 13292.7626953125 72.21731567382812 5767.92529296875 72.22217559814453 7099.318359375 72.22613525390625 10842.66015625 72.2433090209961 7530.29736328125 72.2608871459961 7043.5810546875 80.56414031982422 4459.884765625 85.22067260742188 6129.25634765625 85.2270736694336 6553.40673828125 85.2333755493164 14178.6552734375 85.24684143066406 7980.84326171875 85.25387573242188 5016.9033203125 86.50199890136719 4470.34765625 87.14877319335938 5151.03662109375 87.19580841064453 5182.14794921875 96.01649475097656 8666.3115234375 96.0327377319336 9607.77734375 96.04149627685547 17815.03515625 96.05347442626953 10432.796875 96.07279205322266 7203.701171875 96.07746887207031 7508.4248046875 96.09507751464844 10674.2763671875 96.10797882080078 7334.29931640625 96.1171875 4884.3828125 96.12284851074219 8214.87890625 96.14380645751953 7499.9736328125 96.16451263427734 8568.3203125 96.9571304321289 5240.19189453125 101.73363494873047 4987.9951171875 102.8538589477539 6132.216796875 122.04014587402344 4671.5673828125 125.74150085449219 5294.5380859375 131.4357147216797 12344.1640625 133.93182373046875 5340.1787109375 134.13356018066406 12408.06640625 134.18255615234375 9351.83984375 134.19464111328125 6609.716796875 134.21730041503906 5662.81689453125 134.24205017089844 6652.19580078125 134.75318908691406 4565.90673828125 137.41580200195312 6703.6083984375 140.49569702148438 4928.3564453125 157.66171264648438 7548.4384765625 160.0400848388672 8095.14111328125 162.75924682617188 4963.734375 166.27392578125 9281.6015625 176.0354766845703 48560.43359375 176.07179260253906 76067.671875 180.92359924316406 5202.49853515625 185.7840118408203 4475.28125 191.8630828857422 5117.16650390625 192.60125732421875 9729.392578125 198.521728515625 8952.908203125 199.28399658203125 10763.9326171875 199.36537170410156 4858.57080078125 200.3668670654297 11024.4443359375 200.43051147460938 13714.984375 200.4794464111328 6087.9501953125 200.50498962402344 8484.2216796875 200.53170776367188 13035.5009765625 200.5585174560547 5726.86083984375 200.58892822265625 6740.65625 200.61550903320312 10131.7333984375 200.73114013671875 5129.396484375 205.27638244628906 8346.9208984375 219.07701110839844 15726.73828125 223.1895751953125 5079.26611328125 232.08518981933594 578946.0 240.58473205566406 7012.51123046875 241.98281860351562 4675.69384765625 250.0849609375 6456.07568359375 258.0692443847656 4812.63134765625 259.8061218261719 11212.9130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677481 PEPMASS=247.108948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677481 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677481 SCANS=636 56.15953826904297 4436.556640625 56.16393280029297 10230.6044921875 56.16694641113281 7224.10498046875 56.168670654296875 5182.3427734375 56.17196273803711 18114.955078125 56.175804138183594 25090.841796875 56.17866516113281 10467.623046875 56.181068420410156 19274.703125 56.18435287475586 18016.662109375 56.18799591064453 28022.4375 56.19267654418945 24776.853515625 56.19797897338867 17723.138671875 56.20134735107422 20599.869140625 56.204437255859375 13615.2998046875 56.20895004272461 16293.220703125 56.2111930847168 9104.9599609375 56.21439743041992 20631.08984375 56.2174072265625 17464.193359375 56.22031021118164 15791.7607421875 56.223609924316406 10664.92578125 56.22594451904297 9133.7314453125 56.22954559326172 15012.8349609375 56.231781005859375 10512.5791015625 56.235870361328125 22306.365234375 56.23894119262695 6037.7314453125 56.24203872680664 5715.943359375 56.24412155151367 5462.45751953125 56.24810791015625 17773.482421875 56.251182556152344 8573.185546875 56.26042938232422 16076.4658203125 56.263797760009766 10493.068359375 56.272579193115234 15365.931640625 56.2762565612793 5865.05078125 56.284976959228516 7692.8408203125 58.179866790771484 5005.31591796875 61.94179916381836 5546.9794921875 69.31938171386719 5216.25537109375 72.13147735595703 5154.01904296875 72.14332580566406 4302.4609375 72.14999389648438 11134.3369140625 72.15301513671875 10316.0830078125 72.16161346435547 9032.7099609375 72.16563415527344 14926.0947265625 72.17005920410156 16617.41015625 72.17549133300781 12893.3095703125 72.17704772949219 12575.75 72.18202209472656 13571.953125 72.18621826171875 12083.412109375 72.19691467285156 15023.28515625 72.2055435180664 13316.310546875 72.21016693115234 7914.31982421875 72.2134017944336 10255.7705078125 72.21904754638672 13569.8798828125 72.22830200195312 7761.44384765625 72.23674011230469 15156.9521484375 72.25090789794922 5903.18212890625 72.25450134277344 13442.1884765625 72.27228546142578 6690.01318359375 73.96820831298828 4717.54150390625 74.67373657226562 4926.6875 85.0326156616211 5477.55419921875 85.23567962646484 18123.857421875 88.23008728027344 6519.27392578125 96.05409240722656 5292.96826171875 96.07206726074219 12249.099609375 96.0796127319336 15780.390625 96.08772277832031 5476.34130859375 96.09197235107422 8995.5361328125 96.09788513183594 12041.5458984375 96.11646270751953 11230.451171875 96.13359069824219 11392.9306640625 96.14603424072266 7853.03662109375 96.15462493896484 9556.3857421875 96.16992950439453 6029.673828125 96.1817626953125 11991.1669921875 96.20372772216797 7877.21826171875 96.20935821533203 6971.50048828125 96.23588562011719 5123.67431640625 96.47683715820312 5380.3359375 102.72502899169922 6402.46826171875 121.58748626708984 4358.89306640625 131.2702178955078 6478.69482421875 131.6444854736328 5275.3837890625 132.36058044433594 5516.955078125 134.18528747558594 11834.26953125 134.2324981689453 10277.67578125 134.24839782714844 9181.3388671875 134.27207946777344 8789.892578125 134.31423950195312 7037.07568359375 155.5634765625 5298.23583984375 160.04046630859375 15251.1484375 166.26853942871094 6312.70849609375 173.6056365966797 5935.86083984375 176.03526306152344 109595.25 176.07180786132812 30588.515625 177.2289276123047 4795.666015625 183.14566040039062 5461.453125 185.95680236816406 5720.5166015625 188.0354766845703 11663.0244140625 192.3590087890625 8895.6923828125 198.51751708984375 8637.2666015625 199.28155517578125 15077.724609375 200.4419708251953 13570.46875 200.5155029296875 12318.4541015625 200.5445098876953 8316.814453125 200.58522033691406 12418.11328125 200.6097869873047 8441.4755859375 200.6667938232422 10690.458984375 200.6977081298828 7044.38818359375 200.75755310058594 4654.4287109375 205.06146240234375 12346.4091796875 205.26876831054688 7207.2646484375 215.4058380126953 5271.70654296875 219.07777404785156 25668.384765625 232.08514404296875 182627.296875 259.7931213378906 9841.33203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677482 PEPMASS=495.223328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677482 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677482 SCANS=581 131.27235412597656 7253.4345703125 134.12098693847656 5657.19873046875 134.14974975585938 10463.9208984375 134.1654815673828 12798.3125 134.19944763183594 7744.703125 134.22268676757812 8937.96875 134.23895263671875 6637.4423828125 134.27406311035156 10287.5400390625 137.42100524902344 9587.2763671875 156.8670654296875 4976.34423828125 166.27931213378906 10387.7353515625 172.1273193359375 5816.7158203125 173.60604858398438 6298.45361328125 181.99020385742188 5561.59423828125 192.36346435546875 6081.83740234375 198.52142333984375 10400.650390625 198.77000427246094 4968.58251953125 199.281494140625 11596.7646484375 200.32489013671875 6627.27490234375 200.34381103515625 5751.10302734375 200.37721252441406 11912.1357421875 200.40719604492188 12286.197265625 200.4671630859375 12366.7470703125 200.5321044921875 13125.3955078125 200.55796813964844 6870.37744140625 200.57913208007812 7219.8720703125 200.6146240234375 9601.556640625 200.66049194335938 8077.564453125 200.6913299560547 7518.91650390625 205.0930633544922 4857.97119140625 205.28346252441406 9832.8779296875 220.11700439453125 5385.58935546875 232.08546447753906 21427.494140625 241.49957275390625 6128.4765625 247.10848999023438 48941.48046875 250.1028289794922 5774.43994140625 259.8101501464844 10398.2109375 271.0184020996094 5277.7333984375 271.26251220703125 13694.5927734375 279.03717041015625 5227.47119140625 280.0129699707031 5512.98095703125 280.6427917480469 5524.208984375 280.7109069824219 5794.0283203125 283.86328125 18897.298828125 292.456787109375 4917.05859375 331.20965576171875 7445.34619140625 331.3785400390625 9145.5029296875 331.5046691894531 6391.66015625 339.3438415527344 13653.666015625 340.9388732910156 31060.8203125 341.0492858886719 6362.26611328125 354.30126953125 15726.11328125 384.6197814941406 6100.6123046875 394.1368103027344 6668.6298828125 409.12762451171875 62164.3359375 421.1726379394531 5990.9921875 436.1874084472656 29701.787109375 461.8830871582031 7020.896484375 477.1781921386719 9657.998046875 480.20013427734375 38929.55859375 482.2471923828125 12091.9326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677483 PEPMASS=247.108963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677483 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677483 SCANS=678 55.759315490722656 10328.5703125 55.762596130371094 10108.90234375 55.76797866821289 13103.3955078125 55.771331787109375 22635.3515625 55.774024963378906 22358.583984375 55.777305603027344 8532.279296875 55.7793083190918 21056.9453125 55.78182601928711 16087.4697265625 55.784088134765625 14889.375 55.787261962890625 15369.0244140625 55.79058074951172 31525.517578125 55.79484939575195 25160.4921875 55.80027770996094 24166.9765625 55.802772521972656 20115.30859375 55.8049201965332 17919.455078125 55.80828094482422 9545.5595703125 55.8102912902832 8333.4833984375 55.81262969970703 10514.7041015625 55.81458282470703 6973.03271484375 55.8187255859375 20002.1796875 55.8243293762207 10519.8388671875 55.83114242553711 20655.47265625 55.83718490600586 11347.0673828125 55.84138488769531 6602.240234375 55.84328079223633 10237.4541015625 55.846282958984375 13406.626953125 55.8493766784668 12670.15234375 55.8581657409668 13714.638671875 55.861412048339844 9002.96484375 55.86396408081055 10101.521484375 55.87033462524414 10162.099609375 55.873443603515625 8046.52587890625 63.71586990356445 4886.37060546875 66.5464096069336 5371.28369140625 66.86740112304688 4985.26318359375 67.29663848876953 4634.74072265625 67.8018798828125 4340.03369140625 71.62811279296875 6808.37646484375 71.63328552246094 13909.404296875 71.63734436035156 5064.0634765625 71.64077758789062 8851.3935546875 71.64456176757812 12882.4111328125 71.65221405029297 16932.9375 71.65898895263672 17113.28515625 71.66439819335938 9386.8994140625 71.66643524169922 9582.505859375 71.67111206054688 20939.880859375 71.67484283447266 12447.6787109375 71.68324279785156 10945.037109375 71.68949890136719 8210.1396484375 71.6954345703125 10121.8330078125 71.69880676269531 8934.3701171875 71.70238494873047 13273.1328125 71.71343231201172 8910.55859375 71.7156753540039 7028.615234375 71.72058868408203 10669.05859375 71.72914123535156 5977.4111328125 71.73828125 10241.0849609375 71.76020050048828 6195.65869140625 71.77393341064453 7336.40478515625 85.16792297363281 17020.767578125 88.3254623413086 5964.541015625 88.67601013183594 5509.7109375 95.36115264892578 6578.69189453125 95.36701965332031 6197.81201171875 95.37796020507812 11873.88671875 95.38562774658203 13046.9501953125 95.3897933959961 13604.716796875 95.40089416503906 7648.8505859375 95.4120864868164 10419.2109375 95.41841125488281 11011.2060546875 95.42884063720703 6807.9208984375 95.4377212524414 7811.6611328125 95.44649505615234 7018.798828125 95.45579528808594 7763.83349609375 95.46651458740234 10227.4609375 95.47164154052734 8532.96875 95.49432373046875 10024.421875 95.52201843261719 8424.611328125 96.16510772705078 5155.66748046875 109.76155090332031 4660.953125 112.26042938232422 4424.09423828125 118.7508544921875 5163.31298828125 129.0363006591797 5159.51123046875 129.09487915039062 5073.10595703125 131.2457733154297 5273.58447265625 133.21151733398438 7465.57080078125 133.2252960205078 11737.533203125 133.245361328125 5568.66357421875 133.2666473388672 6514.23291015625 133.28636169433594 10144.9052734375 133.30093383789062 8830.1181640625 133.3108673095703 6713.69873046875 133.34800720214844 9378.65234375 133.39364624023438 4325.0673828125 133.39926147460938 4447.55126953125 160.0414581298828 6465.31103515625 166.68917846679688 6374.05517578125 176.03553771972656 73245.8515625 176.07208251953125 62534.08203125 188.03628540039062 9675.673828125 188.73883056640625 5960.7734375 191.08294677734375 10462.1025390625 191.0978240966797 15509.0556640625 191.10862731933594 15847.4638671875 191.12435913085938 15644.0654296875 191.1368865966797 11879.4375 192.31851196289062 5745.01513671875 198.7332305908203 7732.86279296875 198.9683837890625 9439.6171875 198.99037170410156 11068.6337890625 199.03350830078125 8120.36376953125 199.08309936523438 13072.2548828125 199.10479736328125 7126.09765625 199.15060424804688 12224.6396484375 199.17755126953125 6713.96435546875 199.23031616210938 8507.185546875 199.25917053222656 8634.91796875 199.2830352783203 5676.90478515625 199.3100128173828 8026.68798828125 199.5212860107422 9656.59375 205.06198120117188 9846.4755859375 205.79144287109375 9523.30859375 219.0783233642578 28529.865234375 219.25167846679688 4877.38037109375 232.0855712890625 522087.8125 240.2361297607422 5458.9736328125 240.5022430419922 5615.3681640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677484 PEPMASS=247.109055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677484 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677484 SCANS=658 55.85108184814453 12049.697265625 55.85344314575195 8720.71484375 55.86323547363281 27716.064453125 55.86591720581055 13938.279296875 55.869754791259766 14477.7470703125 55.87528991699219 41206.9296875 55.87977600097656 12051.8173828125 55.88199996948242 28605.486328125 55.884063720703125 18508.888671875 55.88715744018555 17246.1328125 55.8903923034668 23243.556640625 55.89300537109375 15304.9765625 55.89623260498047 7969.1357421875 55.90086364746094 14115.6669921875 55.90388488769531 24967.640625 55.90615463256836 25666.5859375 55.90983963012695 7379.77392578125 55.912357330322266 10774.791015625 55.91458511352539 9262.5869140625 55.91820526123047 17658.798828125 55.92144012451172 9172.1494140625 55.924983978271484 10776.5546875 55.928104400634766 9399.3642578125 55.932586669921875 14745.9716796875 55.94027328491211 12374.1044921875 55.944026947021484 13520.6318359375 55.95244216918945 9722.6728515625 55.95724105834961 10015.9326171875 55.964599609375 7174.189453125 55.968013763427734 7021.02978515625 55.977088928222656 6652.79248046875 61.28981018066406 4903.837890625 71.73343658447266 7182.1953125 71.7467269897461 10536.3134765625 71.75106811523438 11013.984375 71.7558822631836 6396.54736328125 71.7581787109375 4364.87255859375 71.7649917602539 19214.65234375 71.7680435180664 12575.8173828125 71.77091979980469 7153.95068359375 71.77729034423828 15209.4951171875 71.78221893310547 12249.46484375 71.78937530517578 8444.6845703125 71.79592895507812 6939.46484375 71.80268096923828 16715.25 71.80960083007812 11047.28515625 71.81400299072266 10400.048828125 71.82241821289062 8736.4736328125 71.8268051147461 8822.8447265625 71.8321762084961 7778.7626953125 71.83429718017578 7286.859375 71.8375015258789 10313.1796875 71.84231567382812 7409.7158203125 71.8479232788086 5950.958984375 71.85213470458984 4819.259765625 71.85514831542969 8921.91796875 71.85993957519531 9963.46875 71.86502075195312 5776.38525390625 84.09803009033203 5212.4140625 85.11257934570312 5027.56103515625 85.16233825683594 11718.65234375 85.17462921142578 6309.546875 88.3217544555664 7502.83935546875 91.27130889892578 5370.626953125 95.5112075805664 6436.34423828125 95.51641082763672 5309.822265625 95.52369689941406 7923.6435546875 95.54315185546875 17515.810546875 95.5582275390625 11909.611328125 95.5772705078125 6338.01416015625 95.58331298828125 8156.90673828125 95.58614349365234 8363.7958984375 95.59818267822266 12492.283203125 95.61610412597656 8770.7138671875 95.62785339355469 6832.69775390625 95.64434051513672 11253.091796875 95.64857482910156 7530.64404296875 95.65693664550781 9381.568359375 95.6717758178711 6981.9560546875 95.68456268310547 5987.94775390625 97.12696838378906 4634.5654296875 102.1714859008789 4806.6064453125 102.69343566894531 5460.875 106.58621978759766 4595.81298828125 126.4241714477539 4800.64453125 131.23204040527344 6724.03271484375 133.43360900878906 9195.47265625 133.445556640625 11740.9423828125 133.4608154296875 6348.8916015625 133.46949768066406 5106.1279296875 133.4771270751953 7510.82958984375 133.49151611328125 8646.583984375 133.50344848632812 8554.8251953125 133.52684020996094 8059.40234375 133.55564880371094 11521.9794921875 133.60061645507812 7709.703125 148.0412139892578 7787.525390625 160.03941345214844 9565.669921875 172.16799926757812 5025.92724609375 176.0353546142578 99533.6640625 176.07183837890625 99559.8125 188.036376953125 10124.94921875 192.30433654785156 10740.345703125 198.7240753173828 6722.4150390625 199.3019256591797 7937.08251953125 199.32293701171875 14580.611328125 199.33872985839844 6997.48046875 199.3604278564453 8183.54296875 199.38351440429688 7608.7197265625 199.4070587158203 14865.76171875 199.4539794921875 5930.80078125 199.46966552734375 4237.685546875 199.507080078125 17442.216796875 199.52464294433594 11409.6689453125 199.5865020751953 8528.9638671875 199.60598754882812 8381.3759765625 205.06117248535156 13331.765625 205.755859375 7531.96533203125 212.9948272705078 5362.03662109375 219.0771942138672 33390.77734375 232.08534240722656 738568.75 248.01695251464844 5093.5439453125 248.23660278320312 5379.4169921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677485 PEPMASS=247.109009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_hydroxy_melatonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_hydroxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) INCHIAUX=OMYMRCXOJJZYKE-UHFFFAOYSA-N PUBMED=1864.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677485 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677485 SCANS=671 55.87459945678711 7765.263671875 55.877742767333984 7450.08056640625 55.886993408203125 16222.2548828125 55.88963317871094 26843.330078125 55.892757415771484 7998.013671875 55.894126892089844 8064.412109375 55.90139389038086 35654.3671875 55.90484619140625 5102.71728515625 55.90583038330078 6192.8349609375 55.909183502197266 22058.125 55.91261291503906 14091.40234375 55.91667175292969 30536.953125 55.91889953613281 25267.23828125 55.92201614379883 9879.2041015625 55.92458724975586 8377.69140625 55.92732238769531 8150.529296875 55.930999755859375 9796.734375 55.93562316894531 14089.982421875 55.93849182128906 5976.583984375 55.94081497192383 16785.853515625 55.94362258911133 22902.271484375 55.949668884277344 11097.8330078125 55.95105743408203 13855.673828125 55.95302200317383 11746.052734375 55.95600891113281 13986.0712890625 55.9616584777832 12413.6806640625 55.96330261230469 17907.833984375 55.96904754638672 8271.5029296875 55.97378158569336 11983.5361328125 55.97534942626953 13278.8564453125 55.981502532958984 7214.11083984375 55.986141204833984 10238.8984375 55.99375534057617 6264.23681640625 55.99781036376953 6960.1943359375 55.99985885620117 7520.626953125 56.01220703125 6470.9775390625 71.77681732177734 4877.111328125 71.78126525878906 13579.9091796875 71.78556823730469 10399.322265625 71.79167175292969 6475.9326171875 71.79901885986328 25651.720703125 71.80990600585938 13507.4990234375 71.8170394897461 15483.8447265625 71.82038116455078 21314.150390625 71.83100128173828 9421.2822265625 71.8376235961914 10543.3564453125 71.84191131591797 7165.8125 71.8482894897461 10857.6923828125 71.85592651367188 15812.921875 71.86075592041016 5966.77001953125 71.86402893066406 4808.66748046875 71.86846160888672 6887.21923828125 71.8734359741211 8542.029296875 71.88105010986328 7264.03759765625 71.88615417480469 8160.07275390625 71.88888549804688 8015.22998046875 71.90484619140625 4344.0 71.90608978271484 4347.73974609375 71.941650390625 5196.37744140625 85.1661605834961 16619.73046875 86.61714935302734 4684.90869140625 86.63162994384766 5505.97802734375 95.55614471435547 5354.3935546875 95.56306457519531 8399.1044921875 95.57289123535156 4937.39306640625 95.58399200439453 13552.3203125 95.58911895751953 11949.8662109375 95.59493255615234 5756.9248046875 95.60517883300781 12284.408203125 95.61209869384766 14898.771484375 95.61775207519531 5621.232421875 95.63209533691406 9318.1484375 95.64352416992188 9289.7490234375 95.67174530029297 10980.1875 95.68246459960938 7924.89697265625 95.69853973388672 7342.74658203125 95.70446014404297 4314.2236328125 95.7108154296875 7963.67431640625 95.73112487792969 5945.201171875 95.74542236328125 5091.8125 107.73193359375 5479.05029296875 131.2226104736328 9027.55078125 133.49697875976562 10832.3779296875 133.5057830810547 6930.2978515625 133.5258331298828 9562.365234375 133.53521728515625 8527.365234375 133.5470428466797 5816.53955078125 133.57083129882812 7921.44921875 133.5878448486328 10489.1669921875 133.64219665527344 9202.3525390625 133.68687438964844 5757.248046875 137.11984252929688 5129.76708984375 160.0409698486328 9078.943359375 173.5410919189453 7002.3544921875 176.0355682373047 133099.34375 176.07180786132812 90103.5390625 181.50088500976562 5459.32666015625 185.032470703125 5607.73828125 188.03517150878906 17536.01171875 192.28976440429688 8357.7177734375 198.71109008789062 8167.19287109375 199.36553955078125 5132.5234375 199.41592407226562 14048.17578125 199.4498748779297 10240.4931640625 199.48146057128906 10428.5302734375 199.50643920898438 13229.8603515625 199.55152893066406 6700.6943359375 199.57872009277344 15489.7822265625 199.6616973876953 11711.0947265625 199.74586486816406 8839.82421875 200.21466064453125 4861.11767578125 205.0621337890625 21735.509765625 205.74111938476562 7088.49169921875 208.9549560546875 6212.68310546875 219.078125 35089.61328125 232.08541870117188 676757.25 252.15040588378906 5388.541015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677486 PEPMASS=245.093216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677486 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677486 SCANS=631 55.520668029785156 9449.2451171875 55.52406311035156 9928.8134765625 55.52879333496094 15468.669921875 55.53240203857422 16518.150390625 55.53587341308594 27258.5625 55.54071807861328 28802.986328125 55.54800033569336 29725.77734375 55.551605224609375 15188.34375 55.55744171142578 39331.53125 55.560726165771484 16765.912109375 55.562461853027344 10531.921875 55.56517791748047 15226.765625 55.568328857421875 10736.58984375 55.570472717285156 17465.009765625 55.573272705078125 20349.013671875 55.57663345336914 7615.51171875 55.58137893676758 23338.640625 55.5925178527832 16518.439453125 55.594451904296875 18835.681640625 55.596778869628906 4529.76806640625 55.60002517700195 7965.7021484375 55.60407257080078 14220.9892578125 55.606781005859375 17560.396484375 55.609031677246094 9944.814453125 55.61151885986328 8305.537109375 55.61620330810547 8987.1826171875 55.618534088134766 13824.966796875 55.62128448486328 8885.7626953125 55.6233024597168 5432.7041015625 55.63103485107422 10867.1220703125 55.63307189941406 9732.896484375 55.65454864501953 6349.068359375 55.941810607910156 6011.2265625 71.31729125976562 5351.19873046875 71.32154846191406 6853.86376953125 71.32723999023438 14268.2060546875 71.3346176147461 9867.890625 71.33848571777344 16799.775390625 71.34500122070312 18118.154296875 71.35456848144531 14272.65234375 71.35926818847656 24610.564453125 71.3697280883789 11012.2509765625 71.3751220703125 15172.5068359375 71.38204956054688 9179.1123046875 71.38825225830078 5517.73779296875 71.39508056640625 15336.55859375 71.40486145019531 6872.494140625 71.41311645507812 15302.490234375 71.41643524169922 4703.447265625 71.43064880371094 12891.63671875 71.43403625488281 6561.54833984375 71.44432830810547 5808.83984375 71.4483413696289 7689.78369140625 71.45142364501953 6634.765625 71.4659423828125 6323.08984375 77.83274841308594 5010.27392578125 84.96639251708984 4347.18798828125 85.25651550292969 6001.89111328125 85.26231384277344 13932.48828125 86.19043731689453 5031.123046875 93.01883697509766 4939.51171875 94.03045654296875 6813.296875 94.9530029296875 5281.71826171875 94.95906066894531 6656.8134765625 94.9710464477539 9239.75 94.98556518554688 11218.1123046875 94.99628448486328 12383.8701171875 95.00257110595703 8843.482421875 95.01879119873047 5359.61083984375 95.02407836914062 10237.58203125 95.0386962890625 6288.44775390625 95.05757904052734 10925.669921875 95.06541442871094 6953.1728515625 95.0848159790039 10382.615234375 95.11219787597656 7516.75634765625 95.138671875 7279.56640625 95.16543579101562 6370.84228515625 95.94550323486328 4552.2236328125 96.04570007324219 96336.828125 115.48168182373047 5358.8662109375 131.0383758544922 5239.0380859375 132.6311492919922 8841.2578125 132.65415954589844 10319.6416015625 132.67556762695312 10010.42578125 132.70289611816406 5563.3505859375 132.7162322998047 7768.9267578125 132.73123168945312 7853.30224609375 132.7426300048828 8745.6240234375 132.75669860839844 5228.1435546875 136.64996337890625 4875.77392578125 137.64344787597656 5961.955078125 138.0559539794922 6094.3916015625 146.02464294433594 7215.52294921875 146.06190490722656 6836.77099609375 147.6542510986328 5508.11279296875 153.3578338623047 4617.10302734375 158.04750061035156 29497.7890625 161.04779052734375 6831.80810546875 173.04843139648438 36338.24609375 173.07211303710938 299734.28125 178.39552307128906 5144.947265625 178.40676879882812 5142.556640625 182.0485076904297 73636.65625 183.05474853515625 6707.78466796875 184.06314086914062 51757.01953125 185.07192993164062 138828.828125 186.07965087890625 88834.2265625 187.0631866455078 8274.923828125 188.07252502441406 16186.7705078125 192.32215881347656 7298.5654296875 194.01669311523438 4306.4033203125 197.07223510742188 76414.7265625 198.04344177246094 17541.80859375 198.1392059326172 10316.380859375 198.1460418701172 10663.0546875 198.1598358154297 13878.27734375 198.1836700439453 10644.0712890625 198.20335388183594 5859.8369140625 198.229736328125 14158.60546875 198.29095458984375 8089.951171875 198.30221557617188 13457.162109375 198.32032775878906 6060.01171875 198.34490966796875 7657.4501953125 198.35165405273438 8324.9599609375 198.38026428222656 11499.1826171875 198.40777587890625 7616.04541015625 198.78680419921875 8616.8828125 198.83139038085938 4996.2236328125 198.83824157714844 6963.5107421875 198.85427856445312 10218.787109375 198.8634796142578 6621.40234375 198.89076232910156 6041.41943359375 198.89805603027344 7711.4384765625 198.9075927734375 7387.25048828125 198.9144744873047 11717.59765625 198.93153381347656 10687.8349609375 198.94114685058594 10060.9892578125 198.9490966796875 10859.224609375 198.95724487304688 13553.9921875 198.96669006347656 11500.0078125 198.9743194580078 13759.640625 198.99069213867188 23332.837890625 199.00807189941406 21641.076171875 199.01727294921875 21641.033203125 199.02525329589844 27500.986328125 199.03408813476562 27084.720703125 199.04421997070312 25542.16015625 199.05030822753906 38025.67578125 199.05885314941406 26043.474609375 199.08778381347656 5482371.0 199.1188507080078 32107.5390625 199.1278076171875 28135.6015625 199.1356964111328 30137.32421875 199.1438446044922 31646.103515625 199.1531982421875 22383.306640625 199.16090393066406 23164.5703125 199.1700897216797 17889.654296875 199.1780242919922 18743.6484375 199.1867218017578 16864.87890625 199.19509887695312 16561.990234375 199.20376586914062 14058.2998046875 199.21229553222656 12489.7744140625 199.22128295898438 10284.185546875 199.2289276123047 14074.72265625 199.2375946044922 10125.6337890625 199.2476348876953 8110.53955078125 199.25416564941406 12061.9990234375 199.2638702392578 7425.46044921875 199.27175903320312 9721.9931640625 199.2800750732422 9991.9228515625 199.3075408935547 5563.98974609375 199.31361389160156 7398.18994140625 199.3234405517578 7889.9765625 199.33042907714844 7472.9697265625 199.64552307128906 13870.140625 200.05911254882812 526216.75 200.7826690673828 5486.3642578125 200.78956604003906 7332.89111328125 200.84063720703125 12011.1240234375 200.85911560058594 7455.47900390625 200.86705017089844 10596.6708984375 200.8759307861328 8976.818359375 200.8845672607422 10628.1904296875 200.8925323486328 14772.4765625 200.90289306640625 9257.904296875 200.90975952148438 14975.556640625 200.91908264160156 13539.4287109375 200.92739868164062 13954.609375 200.93582153320312 16693.546875 200.9448699951172 14754.416015625 200.95327758789062 17345.80859375 200.9620361328125 16463.119140625 200.9702606201172 20800.939453125 200.9792938232422 19502.30859375 200.98768615722656 21794.12890625 200.9965362548828 23609.892578125 201.0046844482422 28524.451171875 201.01397705078125 25253.458984375 201.02198791503906 33114.73828125 201.03114318847656 32504.384765625 201.03903198242188 45080.53515625 201.04879760742188 36921.2578125 201.05642700195312 49337.36328125 201.0651092529297 52637.46875 201.07359313964844 40105.32421875 201.1031036376953 7869955.0 201.1342315673828 46168.70703125 201.142822265625 49435.91015625 201.15170288085938 43676.0859375 201.15960693359375 50790.3203125 201.16903686523438 33773.9453125 201.17713928222656 35784.6875 201.18609619140625 29626.2578125 201.19435119628906 30459.763671875 201.20310974121094 27088.197265625 201.2118682861328 23913.634765625 201.22036743164062 23706.732421875 201.2288360595703 23582.857421875 201.23866271972656 15325.3798828125 201.2457733154297 23861.931640625 201.25543212890625 14324.26171875 201.26351928710938 16472.369140625 201.27232360839844 15548.58984375 201.2806396484375 16727.103515625 201.3329620361328 10087.70703125 201.34091186523438 13728.248046875 201.42709350585938 9568.484375 202.1079559326172 7966.884765625 213.06724548339844 20952.51953125 215.08236694335938 67313.875 218.06964111328125 27308.478515625 231.0784454345703 10737.0009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677487 PEPMASS=491.193817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677487 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677487 SCANS=633 131.2477569580078 8399.046875 132.64569091796875 5699.80859375 132.66015625 10972.966796875 132.67059326171875 6534.060546875 132.70651245117188 7670.576171875 132.7168426513672 7256.27197265625 132.7544708251953 9087.5205078125 132.7984161376953 6830.18603515625 137.6405029296875 6164.90576171875 158.04859924316406 62459.30078125 166.54537963867188 7314.63232421875 173.07176208496094 80522.328125 185.07139587402344 39650.71875 186.0794677734375 22068.595703125 192.32479858398438 5622.16259765625 198.14794921875 10228.3115234375 198.1701202392578 14024.7548828125 198.2270050048828 14657.6513671875 198.2535400390625 9698.2451171875 198.2862091064453 7522.1103515625 198.29153442382812 7335.60693359375 198.32644653320312 13478.951171875 198.37741088867188 6734.1357421875 198.4065399169922 6966.9423828125 198.49179077148438 7807.345703125 198.85096740722656 9492.181640625 199.08734130859375 211972.203125 199.6423797607422 13353.11328125 200.0585479736328 29527.833984375 201.10301208496094 348621.25 205.61012268066406 6782.83642578125 207.69383239746094 7435.2021484375 207.77072143554688 5155.044921875 239.6597900390625 5164.98388671875 244.94700622558594 10144.2177734375 244.9615936279297 9613.6162109375 244.99778747558594 11766.0361328125 245.00975036621094 13073.576171875 245.03013610839844 18187.310546875 245.04978942871094 18137.833984375 245.0927276611328 3649452.5 245.14337158203125 17549.078125 245.15672302246094 16196.0625 245.17880249023438 14460.43359375 245.20382690429688 12046.986328125 245.22427368164062 9671.77734375 245.2500762939453 10182.8603515625 260.224609375 8709.2724609375 271.20953369140625 15325.5498046875 279.2625427246094 5664.03173828125 283.8641662597656 14205.6142578125 327.54425048828125 8004.54150390625 327.7239990234375 9181.21484375 327.8831787109375 6815.6240234375 327.9526062011719 6484.21484375 328.0483703613281 5097.02587890625 339.8885192871094 12716.96875 341.056884765625 28659.5625 348.990234375 5963.78857421875 354.23223876953125 14942.0048828125 397.1274719238281 5386.28125 436.8646545410156 5863.74951171875 462.62109375 8791.1103515625 475.01080322265625 12143.3759765625 482.1513671875 10892.880859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677488 PEPMASS=245.09288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677488 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677488 SCANS=633 55.31129837036133 10070.7998046875 55.316673278808594 6989.45654296875 55.319461822509766 19904.328125 55.322532653808594 28683.943359375 55.32762908935547 10970.2451171875 55.33192443847656 23886.166015625 55.33417892456055 28614.591796875 55.336727142333984 16787.85546875 55.33998107910156 12425.5 55.34547424316406 33360.75390625 55.34873962402344 16271.947265625 55.35251235961914 15447.138671875 55.35567092895508 13964.4326171875 55.358070373535156 20713.01171875 55.36086654663086 16202.3017578125 55.3673210144043 19743.419921875 55.37065887451172 15506.4013671875 55.374732971191406 11831.3349609375 55.37959289550781 19587.078125 55.38459014892578 18165.474609375 55.386810302734375 8598.3955078125 55.392086029052734 16476.48828125 55.39669418334961 13297.0244140625 55.40462112426758 19017.328125 55.40892791748047 7948.61865234375 55.41629409790039 14430.865234375 55.41868209838867 5420.3251953125 55.425697326660156 7458.306640625 55.42854309082031 7324.3876953125 55.4373664855957 6206.63232421875 55.44020080566406 6298.3271484375 55.45148468017578 5213.0537109375 66.36815643310547 5182.41845703125 68.8289566040039 5109.97900390625 71.0384292602539 6617.32177734375 71.04784393310547 6454.755859375 71.0527114868164 11828.58203125 71.05596923828125 11847.1494140625 71.06451416015625 12364.0966796875 71.06981658935547 20380.681640625 71.0732421875 15175.3212890625 71.08179473876953 10232.1962890625 71.08696746826172 15697.513671875 71.09230041503906 12235.9423828125 71.0980224609375 9003.6796875 71.10102081298828 7878.6494140625 71.10426330566406 8666.0419921875 71.10834503173828 11161.7939453125 71.1125259399414 6202.3037109375 71.11798095703125 9668.634765625 71.12543487548828 15794.2744140625 71.13135528564453 7184.9296875 71.138916015625 9768.5419921875 71.14229583740234 9055.77734375 71.15016174316406 6175.42236328125 71.1551742553711 7843.181640625 71.16014099121094 5209.775390625 71.16442108154297 6553.125 71.16818237304688 6265.0576171875 71.18545532226562 5827.7333984375 84.56078338623047 4880.04150390625 85.26990509033203 5599.45068359375 85.27616882324219 6170.52294921875 85.28350830078125 15389.794921875 85.29042053222656 7411.73193359375 86.74679565429688 4798.541015625 88.57054138183594 4430.7021484375 94.59078216552734 6261.46728515625 94.61186218261719 10522.93359375 94.61742401123047 17173.814453125 94.62210845947266 10826.2333984375 94.63446044921875 7917.82861328125 94.64100646972656 10440.8251953125 94.64859771728516 6564.63720703125 94.65586853027344 6967.04150390625 94.67173767089844 15060.4580078125 94.68682098388672 5964.8466796875 94.69597625732422 9577.455078125 94.70246887207031 5910.48876953125 94.70732879638672 4888.53955078125 94.72947692871094 8715.66796875 94.7562026977539 8299.7939453125 94.78445434570312 5757.97509765625 96.04554748535156 14200.240234375 106.55989837646484 4701.83251953125 111.43541717529297 6087.8193359375 131.23245239257812 5993.8251953125 132.1388397216797 6008.38671875 132.14938354492188 13760.36328125 132.1690216064453 6038.55078125 132.18310546875 9545.3740234375 132.19454956054688 5674.21630859375 132.22909545898438 8345.62109375 132.28123474121094 9502.8837890625 137.65289306640625 4883.2958984375 145.44212341308594 5340.06591796875 149.2757568359375 6288.3642578125 166.56198120117188 8480.4140625 173.071533203125 31569.677734375 176.78985595703125 4185.6640625 182.0486602783203 12212.1875 184.0629119873047 8178.7392578125 185.0715789794922 12922.125 186.08026123046875 8354.55859375 192.30477905273438 8276.2509765625 197.0716094970703 12941.806640625 197.32696533203125 5676.97802734375 197.38258361816406 9242.08984375 197.39881896972656 9495.7626953125 197.42822265625 7608.7392578125 197.4873046875 12423.994140625 197.50941467285156 12949.0146484375 197.53140258789062 6596.03857421875 197.5459442138672 7909.43505859375 197.5618896484375 13463.6875 197.6301727294922 9720.4580078125 197.75552368164062 8007.9580078125 197.91905212402344 5953.6494140625 198.8710479736328 9608.1650390625 199.08743286132812 858318.75 199.66888427734375 11174.615234375 200.05870056152344 89273.984375 201.10302734375 1270908.875 205.63015747070312 7128.81494140625 215.0811767578125 10204.1494140625 259.9838562011719 5174.20703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677489 PEPMASS=491.193237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677489 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677489 SCANS=638 131.220947265625 10843.3759765625 132.13217163085938 9526.890625 132.14111328125 8912.2646484375 132.16259765625 11691.658203125 132.1739501953125 9552.9091796875 132.18202209472656 5886.06005859375 132.2296905517578 9940.4453125 132.245849609375 4511.17236328125 132.2514190673828 5698.6611328125 132.2769012451172 9609.4755859375 146.2655487060547 5188.68603515625 158.04849243164062 62845.53125 161.32008361816406 5038.51806640625 166.56076049804688 6080.20166015625 173.07177734375 86152.1015625 175.57627868652344 5216.32763671875 185.071533203125 44140.015625 186.07925415039062 20422.76953125 192.2884063720703 9038.8701171875 197.37796020507812 9911.267578125 197.39576721191406 11110.6279296875 197.41409301757812 10467.85546875 197.451171875 12283.4228515625 197.47654724121094 13365.0390625 197.49685668945312 9785.115234375 197.53976440429688 11576.0390625 197.57704162597656 7831.6611328125 197.6214141845703 11540.8349609375 197.70077514648438 10184.234375 197.78256225585938 5189.8916015625 199.08740234375 213857.390625 199.6702880859375 10787.5888671875 200.05809020996094 22740.97265625 200.44175720214844 5729.9697265625 201.1030731201172 341647.84375 205.63255310058594 9334.30078125 227.95040893554688 5643.46142578125 242.13653564453125 5385.4375 244.88888549804688 4304.015625 244.90284729003906 8526.47265625 244.9244384765625 9018.83984375 244.95050048828125 7867.26953125 244.96209716796875 7694.56689453125 244.98536682128906 12000.5 244.99827575683594 11513.5546875 245.01858520507812 17402.892578125 245.0404815673828 14906.06640625 245.09280395507812 3391266.75 245.14617919921875 19013.28125 245.1583709716797 15386.705078125 245.17803955078125 12948.3046875 245.2049560546875 9969.9326171875 245.22654724121094 9373.841796875 245.24986267089844 8937.4765625 245.2719268798828 6429.39453125 260.2550354003906 9552.359375 271.15582275390625 15708.98828125 273.6092529296875 10030.046875 279.87554931640625 6870.1865234375 280.4800109863281 6272.19873046875 280.93994140625 5187.576171875 283.8639221191406 14280.8779296875 302.9742126464844 4845.7265625 309.6781005859375 4555.61767578125 310.6084899902344 6365.72998046875 326.26104736328125 6308.330078125 326.3880615234375 7723.22216796875 326.4341125488281 6262.3505859375 326.5793151855469 5785.03466796875 329.69573974609375 4804.4287109375 339.92193603515625 10121.9423828125 341.08721923828125 32925.125 354.1641845703125 15189.1513671875 373.3193054199219 5243.986328125 458.08355712890625 5214.90380859375 462.67279052734375 12064.1943359375 474.9822998046875 6985.4599609375 482.0545349121094 15418.015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677490 PEPMASS=513.174988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677490 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677490 SCANS=642 130.24302673339844 4969.626953125 132.159912109375 5723.6767578125 132.19219970703125 11511.1611328125 132.2176971435547 10011.66015625 132.2383270263672 5217.6337890625 132.25411987304688 6135.2255859375 132.29257202148438 5560.416015625 132.31243896484375 5838.611328125 132.3310546875 8016.0380859375 132.3557891845703 8047.85693359375 137.65025329589844 4319.05810546875 166.55503845214844 9839.7705078125 168.9450225830078 4677.4443359375 175.68948364257812 5660.23095703125 192.310546875 9064.1279296875 197.4478759765625 11929.5166015625 197.46958923339844 9544.884765625 197.48660278320312 9566.2421875 197.50833129882812 5285.38623046875 197.53195190429688 10753.8974609375 197.55667114257812 6233.83837890625 197.62356567382812 13701.4384765625 197.65484619140625 7140.54443359375 197.679931640625 5614.38623046875 197.70265197753906 9867.6943359375 197.736328125 8470.82421875 198.86988830566406 7699.98779296875 199.08412170410156 5113.6025390625 199.67141723632812 12522.1513671875 201.09938049316406 6540.0908203125 212.03231811523438 6529.513671875 245.09288024902344 46442.375 258.10064697265625 4878.6455078125 260.24267578125 7743.3486328125 267.0748596191406 207712.40625 271.1886901855469 14506.8798828125 283.86309814453125 19420.806640625 305.3074951171875 5867.1748046875 326.47479248046875 5908.2392578125 326.5052490234375 6429.97265625 326.57928466796875 5566.6806640625 326.66455078125 5938.35009765625 339.91046142578125 17366.7890625 341.06463623046875 36644.1640625 354.20416259765625 15805.5029296875 384.58416748046875 7591.60888671875 457.7816162109375 6364.81689453125 462.64617919921875 11078.0078125 475.0027770996094 8199.0478515625 482.1148376464844 15605.080078125 499.658203125 6638.46728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677491 PEPMASS=245.092529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677491 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677491 SCANS=619 55.3792839050293 13037.7451171875 55.382633209228516 10233.8291015625 55.38551330566406 11600.15234375 55.39081573486328 25080.259765625 55.39881134033203 11732.892578125 55.40156936645508 33268.9765625 55.40380096435547 28378.11328125 55.41065979003906 21843.4765625 55.41303253173828 13348.65625 55.41526412963867 14508.1259765625 55.418251037597656 17960.33984375 55.422000885009766 21970.19140625 55.42570495605469 23094.154296875 55.42988204956055 10675.552734375 55.434715270996094 17197.564453125 55.43836975097656 12649.404296875 55.4398307800293 13173.630859375 55.44676971435547 23246.671875 55.44993591308594 5324.7392578125 55.45273208618164 16721.869140625 55.458560943603516 14453.9228515625 55.4621696472168 9739.6259765625 55.465003967285156 17715.8046875 55.46839904785156 10984.71875 55.471248626708984 8720.23046875 55.47410583496094 8416.50390625 55.476951599121094 12593.73828125 55.48064041137695 7609.56884765625 55.48390197753906 7130.80419921875 55.488990783691406 10208.9755859375 55.49235916137695 6694.9677734375 55.50117111206055 5418.1123046875 63.39870834350586 5241.990234375 65.08200073242188 5211.5322265625 65.55130004882812 4821.66455078125 66.16398620605469 4537.1396484375 71.13809204101562 6878.927734375 71.1415023803711 12343.2275390625 71.15039825439453 8400.2880859375 71.15575408935547 12831.2919921875 71.15931701660156 21242.9140625 71.16946411132812 11578.7412109375 71.1728515625 10239.7158203125 71.17668151855469 11430.822265625 71.18102264404297 10844.68359375 71.1867904663086 11609.2431640625 71.19231414794922 15004.82421875 71.20034790039062 7980.8642578125 71.20377349853516 12238.2041015625 71.21311950683594 6887.76025390625 71.21651458740234 6418.697265625 71.22357940673828 13858.259765625 71.2318344116211 8270.6015625 71.24105834960938 11483.3662109375 71.2446517944336 5802.64794921875 71.24938201904297 8151.50439453125 71.25860595703125 7281.5615234375 71.26652526855469 6669.88037109375 71.27658081054688 6665.376953125 71.28349304199219 6035.62841796875 72.29417419433594 4820.58056640625 77.2469253540039 5183.4755859375 78.99610137939453 4573.796875 80.13274383544922 4328.4189453125 80.61587524414062 5279.046875 85.27735137939453 6222.14599609375 85.28373718261719 13294.5927734375 85.28955078125 5054.83447265625 86.30146789550781 4572.18212890625 91.42147064208984 5819.75439453125 93.28266143798828 7133.7900390625 93.55293273925781 5796.650390625 94.70611572265625 6312.54931640625 94.7114028930664 7791.6181640625 94.73295593261719 18294.17578125 94.74346160888672 7547.91552734375 94.75296020507812 11067.5810546875 94.75943756103516 9193.23046875 94.7744369506836 6727.72998046875 94.78394317626953 9013.9990234375 94.79463195800781 8604.482421875 94.82110595703125 6853.59130859375 94.83201599121094 10273.12109375 94.83705139160156 4985.87158203125 94.84419250488281 5652.08203125 94.84866333007812 5598.52734375 94.85906982421875 10907.673828125 95.47347259521484 4748.4404296875 98.10955810546875 6186.80908203125 100.91444396972656 5711.3916015625 119.19589233398438 4874.63671875 128.22496032714844 5036.61376953125 131.22117614746094 6927.14990234375 132.30064392089844 7988.5087890625 132.31346130371094 9594.76171875 132.33473205566406 10106.865234375 132.35919189453125 7916.0830078125 132.37071228027344 5330.1064453125 132.3888397216797 6546.13330078125 132.40155029296875 9545.697265625 132.42161560058594 8260.859375 132.45156860351562 6587.439453125 132.46490478515625 7299.873046875 157.4059600830078 5175.59033203125 163.19252014160156 5185.61181640625 166.5658416748047 7312.17041015625 186.08299255371094 5721.66259765625 190.16514587402344 5267.1455078125 192.28878784179688 9418.048828125 197.63047790527344 10827.9033203125 197.65267944335938 8360.6953125 197.6721649169922 9126.0966796875 197.706298828125 14501.146484375 197.7511444091797 6518.955078125 197.79763793945312 11738.720703125 197.83059692382812 8414.27734375 197.88417053222656 8396.8125 197.96875 5894.68896484375 198.79714965820312 4709.25732421875 198.8915252685547 8914.734375 199.08746337890625 356949.125 199.68423461914062 13130.369140625 200.0583953857422 30686.712890625 201.10305786132812 511902.5625 203.47445678710938 4815.02392578125 205.5928955078125 4568.79052734375 208.1027069091797 5151.2216796875 228.52847290039062 4683.68359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677492 PEPMASS=491.193054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677492 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677492 SCANS=624 131.23062133789062 7454.4453125 132.05606079101562 5527.8212890625 132.30569458007812 7870.9873046875 132.3195037841797 9668.818359375 132.33973693847656 11225.681640625 132.3491973876953 4980.2509765625 132.35821533203125 8321.8681640625 132.36343383789062 8642.2490234375 132.38035583496094 6075.1162109375 132.3885040283203 7332.00341796875 132.39630126953125 5529.49169921875 132.42710876464844 9717.2275390625 132.44674682617188 5305.7548828125 132.46011352539062 7153.49267578125 132.4702606201172 7604.923828125 158.04861450195312 53895.36328125 166.56532287597656 5857.3623046875 168.34442138671875 4423.97314453125 170.365966796875 4713.26904296875 173.07183837890625 69971.90625 185.07162475585938 39255.0078125 186.07962036132812 19645.34765625 191.88258361816406 5152.7001953125 192.30166625976562 11355.263671875 196.97459411621094 4852.580078125 197.63369750976562 10947.423828125 197.68014526367188 10177.3017578125 197.6943359375 6258.4814453125 197.7197265625 12699.7119140625 197.7674560546875 7474.1259765625 197.7825164794922 5177.51416015625 197.81988525390625 10356.9296875 197.83810424804688 5791.296875 197.84934997558594 5876.97216796875 197.9003448486328 11271.287109375 198.889404296875 8001.939453125 199.08741760253906 202792.5625 199.68812561035156 13167.3330078125 199.84376525878906 4296.92041015625 200.05865478515625 24512.7890625 201.10308837890625 277699.59375 205.6358642578125 7161.13232421875 215.67852783203125 5243.162109375 244.9257049560547 5446.48681640625 244.9501190185547 6240.8154296875 244.97254943847656 8997.638671875 244.99607849121094 10518.4443359375 245.01853942871094 16034.6435546875 245.03961181640625 16430.154296875 245.0527801513672 14644.79296875 245.09278869628906 2964045.0 245.14305114746094 13243.8828125 245.1563262939453 14849.986328125 245.1803436279297 13244.388671875 245.19520568847656 7121.22412109375 245.21461486816406 10957.912109375 260.26220703125 9497.806640625 271.1773986816406 15056.1630859375 278.99700927734375 6784.1640625 279.131591796875 5721.931640625 281.4282531738281 6343.3876953125 283.8642578125 19288.1796875 306.1125183105469 4929.16015625 308.5495910644531 5316.71533203125 326.8111267089844 6524.98046875 339.9305419921875 14865.8134765625 341.025634765625 9076.42578125 341.1325988769531 32261.708984375 341.35211181640625 5962.62109375 351.72430419921875 5352.14013671875 354.19122314453125 15620.94140625 374.4888000488281 5264.87109375 413.8695373535156 4948.6923828125 439.1757507324219 4860.40673828125 462.6787414550781 12983.9853515625 482.0925598144531 10346.587890625 484.27838134765625 5753.6005859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677493 PEPMASS=513.174866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677493 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677493 SCANS=622 132.27862548828125 4989.88330078125 132.3136749267578 8105.5859375 132.3247833251953 8986.4423828125 132.3408203125 7807.82958984375 132.3836669921875 9911.5224609375 132.4003448486328 12869.96875 132.4125518798828 9205.8671875 132.456298828125 6820.06982421875 136.48153686523438 5218.3984375 137.6619415283203 7419.60546875 162.89013671875 4483.7177734375 166.57009887695312 6460.37255859375 185.07086181640625 9690.9736328125 189.8498992919922 4707.80810546875 192.29212951660156 9212.982421875 197.63165283203125 7036.7197265625 197.64976501464844 12310.3916015625 197.68167114257812 8115.74072265625 197.7105712890625 8717.3173828125 197.74114990234375 12607.8486328125 197.7581024169922 4970.6689453125 197.78298950195312 4539.76123046875 197.80860900878906 11864.3974609375 197.88619995117188 11060.478515625 197.94602966308594 4518.59423828125 197.97036743164062 8054.0283203125 199.08729553222656 22361.423828125 199.68626403808594 13012.5966796875 201.10304260253906 26797.82421875 204.44485473632812 4172.755859375 205.641357421875 7148.25732421875 227.0850830078125 5148.5888671875 238.84521484375 6650.9326171875 245.0926055908203 137014.984375 247.34536743164062 5381.06396484375 252.05003356933594 11258.65625 260.26519775390625 10043.4638671875 267.07476806640625 719772.1875 271.1616516113281 15709.4228515625 278.9298095703125 6421.068359375 280.4150390625 5993.67333984375 283.8636169433594 15646.60546875 294.079345703125 5186.0107421875 326.70361328125 5847.46142578125 326.8716125488281 11267.1298828125 327.0132751464844 5648.5244140625 339.93817138671875 16423.0703125 341.1121826171875 31313.7265625 354.1716003417969 14216.357421875 356.6059265136719 5241.7138671875 385.5903015136719 5559.41796875 394.6752624511719 5211.4150390625 462.6920471191406 9711.544921875 482.0652160644531 12224.1474609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677494 PEPMASS=245.093781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677494 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677494 SCANS=621 55.26033020019531 6459.994140625 55.27231216430664 12914.787109375 55.27650833129883 5649.0166015625 55.2808723449707 22406.953125 55.28376770019531 26528.16015625 55.28884506225586 21147.0859375 55.292640686035156 21677.703125 55.294960021972656 34082.70703125 55.30046081542969 25555.037109375 55.30332946777344 28238.83984375 55.3087158203125 15124.7138671875 55.31259536743164 10762.2841796875 55.3155403137207 23858.201171875 55.318729400634766 24211.193359375 55.323333740234375 20699.19140625 55.3275146484375 19357.716796875 55.33290100097656 8137.14208984375 55.33644485473633 13072.9130859375 55.3385124206543 12407.1513671875 55.3421745300293 9495.1572265625 55.3460578918457 7009.6669921875 55.350101470947266 15810.1279296875 55.35460662841797 12401.26953125 55.35866928100586 12960.3623046875 55.36201477050781 12200.22265625 55.366207122802734 14914.693359375 55.369693756103516 7424.35986328125 55.37388229370117 10513.20703125 55.37873840332031 7998.69384765625 55.385643005371094 10229.0029296875 55.390960693359375 6213.60009765625 63.567596435546875 5093.9248046875 66.60047912597656 5302.00537109375 70.00426483154297 4805.96630859375 70.98657989501953 5925.9697265625 71.00033569335938 5593.83984375 71.00369262695312 13347.701171875 71.01060485839844 11292.634765625 71.02009582519531 22127.560546875 71.02833557128906 15692.26171875 71.04073333740234 6825.814453125 71.04517364501953 12140.701171875 71.04969024658203 15931.38671875 71.05551147460938 14649.2373046875 71.06664276123047 10715.5068359375 71.07682037353516 5846.41845703125 71.08081817626953 5399.5859375 71.08349609375 8425.490234375 71.0860595703125 7715.45947265625 71.0893325805664 9478.6904296875 71.09798431396484 7014.18603515625 71.10502624511719 7935.58935546875 71.11241149902344 6010.6943359375 71.12225341796875 5618.93896484375 71.13538360595703 4680.923828125 75.05931091308594 4878.9638671875 85.20294189453125 6044.66845703125 85.20861053466797 5478.97216796875 85.21640014648438 16676.4609375 85.23004150390625 6856.02392578125 85.48249053955078 4689.693359375 94.52317810058594 4762.85888671875 94.52796936035156 4768.3701171875 94.54793548583984 16357.1337890625 94.55271911621094 16157.953125 94.56832122802734 8897.88671875 94.57913970947266 10756.283203125 94.58611297607422 9351.9140625 94.59253692626953 13620.0810546875 94.60144805908203 6475.19921875 94.62189483642578 7112.662109375 94.64999389648438 7490.8466796875 94.66172790527344 6565.43017578125 94.67518615722656 5385.341796875 94.70610046386719 6006.62646484375 96.04593658447266 108753.6015625 96.19308471679688 4889.99609375 115.43807220458984 4487.11865234375 131.53579711914062 5223.9033203125 132.00953674316406 5687.6767578125 132.0513458251953 13334.611328125 132.07516479492188 7399.9560546875 132.09463500976562 10660.892578125 132.11631774902344 5242.49365234375 132.13287353515625 5841.74658203125 132.150390625 5251.66162109375 132.16567993164062 7740.47802734375 132.21290588378906 4715.6845703125 141.95742797851562 4659.56982421875 142.57296752929688 4205.9638671875 146.02626037597656 13241.4970703125 158.0472869873047 30508.79296875 161.04893493652344 12788.509765625 173.04873657226562 22254.39453125 173.07247924804688 311521.25 182.04908752441406 72383.9609375 183.05552673339844 7379.10498046875 184.06382751464844 52856.765625 185.0724334716797 156060.890625 186.08018493652344 102067.5546875 187.06393432617188 12114.2919921875 188.07225036621094 27328.345703125 192.27847290039062 7315.5224609375 192.54295349121094 4933.66748046875 197.07249450683594 82464.8125 197.2422637939453 10871.81640625 197.2599639892578 8467.353515625 197.26756286621094 8559.8349609375 197.30162048339844 5611.8740234375 197.31918334960938 14770.8310546875 197.37814331054688 7883.5126953125 197.40264892578125 6776.5478515625 197.42132568359375 8876.3310546875 197.44497680664062 7173.7080078125 197.459228515625 8269.3583984375 197.5042724609375 6424.431640625 197.58050537109375 7004.13427734375 197.5940704345703 5717.52587890625 198.04405212402344 13703.693359375 198.2722625732422 7081.5751953125 198.76092529296875 15977.4111328125 198.87355041503906 6614.962890625 198.88125610351562 10011.287109375 198.88925170898438 11953.5810546875 198.9059600830078 13116.6142578125 198.91551208496094 10409.1396484375 198.92332458496094 14780.6123046875 198.94004821777344 15636.509765625 198.94976806640625 11940.4306640625 198.95730590820312 15902.7060546875 198.9661102294922 16087.1748046875 198.97442626953125 18137.37109375 198.9832000732422 17580.25390625 198.99169921875 19586.224609375 198.9996795654297 25921.98828125 199.00892639160156 22060.357421875 199.0170135498047 27216.81640625 199.02532958984375 32383.923828125 199.0338592529297 34464.32421875 199.04327392578125 30748.8828125 199.0504913330078 48673.11328125 199.05963134765625 26165.279296875 199.08822631835938 6207218.0 199.1183319091797 48081.7421875 199.12826538085938 31913.82421875 199.1352996826172 43595.06640625 199.14431762695312 35236.93359375 199.15310668945312 24926.244140625 199.16107177734375 29890.5703125 199.1695556640625 26890.84375 199.1785430908203 20624.279296875 199.18673706054688 19535.83984375 199.195068359375 20448.94140625 199.2040557861328 16843.052734375 199.2120361328125 15713.923828125 199.2212371826172 12536.0830078125 199.22891235351562 17056.224609375 199.23814392089844 12461.5341796875 199.24598693847656 14409.333984375 199.25543212890625 9266.37109375 199.26290893554688 14014.6572265625 199.27377319335938 8836.9716796875 199.27951049804688 14398.5654296875 199.54539489746094 6398.19873046875 199.5574493408203 13459.765625 199.98336791992188 6539.841796875 200.0595703125 561044.375 200.841552734375 12631.703125 200.84950256347656 13096.529296875 200.86746215820312 12544.890625 200.87538146972656 14187.1279296875 200.8851318359375 10477.6591796875 200.892578125 16587.3828125 200.9103240966797 13453.0888671875 200.91891479492188 17405.685546875 200.92715454101562 17520.431640625 200.94503784179688 14587.005859375 200.95330810546875 20559.41796875 200.96173095703125 21637.849609375 200.97047424316406 23340.505859375 200.9790496826172 25952.111328125 201.00511169433594 28039.6640625 201.0135498046875 36436.1796875 201.02212524414062 36243.3671875 201.0307159423828 41948.03515625 201.0397491455078 39309.56640625 201.0477294921875 60679.39453125 201.05722045898438 43941.30859375 201.06520080566406 71793.96875 201.07366943359375 40680.796875 201.103515625 8811146.0 201.13397216796875 64390.89453125 201.14297485351562 51004.140625 201.15113830566406 62158.734375 201.1600799560547 50128.5546875 201.16880798339844 42462.98046875 201.1772003173828 43668.8828125 201.18588256835938 38167.33203125 201.19461059570312 31900.767578125 201.20315551757812 31272.37109375 201.23782348632812 21936.630859375 201.24609375 26262.326171875 201.25537109375 17194.322265625 201.26344299316406 25329.701171875 205.6484832763672 8185.8759765625 208.8734130859375 5196.83251953125 213.06773376464844 15671.3388671875 215.08253479003906 87054.515625 218.07015991210938 33280.95703125 231.07882690429688 12729.388671875 237.37037658691406 7448.74169921875 245.09352111816406 107478.859375 246.09695434570312 190978.78125 END IONS BEGIN IONS TITLE=CCMSLIB00006677495 PEPMASS=491.194946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677495 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677495 SCANS=622 132.05194091796875 6552.7626953125 132.07244873046875 6351.91748046875 132.08035278320312 9318.73046875 132.09262084960938 9522.173828125 132.1250762939453 9567.2421875 132.1389617919922 8230.6201171875 132.16246032714844 7548.890625 132.20135498046875 5362.107421875 132.25119018554688 5633.77734375 133.70529174804688 5760.4560546875 158.04879760742188 63868.03515625 166.5712890625 7198.7548828125 173.0720977783203 61457.953125 185.0721893310547 42544.40234375 186.07940673828125 26614.052734375 186.4131622314453 5542.4833984375 191.10194396972656 18695.85546875 191.11509704589844 19298.828125 191.13514709472656 14092.1298828125 191.15603637695312 6775.2490234375 192.30438232421875 5962.93310546875 197.20858764648438 6690.94482421875 197.2532958984375 9072.6572265625 197.2909698486328 15160.291015625 197.31875610351562 8934.4443359375 197.32980346679688 7685.5400390625 197.35360717773438 11313.6337890625 197.37289428710938 11522.611328125 197.39344787597656 6313.4775390625 197.41522216796875 11186.1318359375 197.44334411621094 5691.212890625 197.49684143066406 9300.521484375 197.58517456054688 5634.74755859375 198.76058959960938 6709.80859375 199.0879364013672 215227.078125 199.55442810058594 11845.89453125 200.05999755859375 16394.9296875 201.10354614257812 332044.9375 205.64349365234375 7670.37109375 218.9759521484375 5041.0029296875 223.6743927001953 5653.8798828125 233.7972869873047 5434.763671875 237.51083374023438 6206.91015625 244.90509033203125 5792.791015625 244.91549682617188 7398.54833984375 244.93836975097656 10169.876953125 244.9615478515625 11670.376953125 244.97451782226562 9910.404296875 244.9865264892578 10627.7822265625 244.99758911132812 13361.9931640625 245.00827026367188 16156.8955078125 245.02146911621094 14434.404296875 245.04254150390625 22998.912109375 245.05389404296875 16954.34375 245.09344482421875 3598730.25 245.13677978515625 18769.6875 245.14784240722656 18314.830078125 245.16014099121094 15512.0029296875 245.1703338623047 16512.7421875 245.18246459960938 13973.3671875 245.19439697265625 12376.3212890625 245.2049102783203 13543.75 245.2281036376953 10356.0244140625 245.24002075195312 10026.51171875 245.27415466308594 8678.36328125 245.2875213623047 7000.25537109375 245.29798889160156 5581.103515625 260.2686462402344 8850.162109375 266.3072204589844 5280.0380859375 271.1658935546875 7955.7421875 281.93951416015625 5432.83837890625 283.86346435546875 21364.22265625 319.0240478515625 5043.087890625 320.72662353515625 5345.0625 325.83203125 5284.33056640625 326.1871643066406 7012.111328125 326.36541748046875 6115.107421875 339.9429931640625 12175.0244140625 340.8614501953125 32459.75390625 340.9031066894531 6534.79736328125 353.65594482421875 5310.3662109375 353.7160339355469 5436.298828125 354.1725158691406 6131.27880859375 462.6961669921875 8157.1904296875 474.9953918457031 7685.5439453125 481.5254211425781 7966.17578125 482.09765625 9108.662109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677496 PEPMASS=513.176086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677496 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677496 SCANS=626 131.2342071533203 6421.64599609375 131.57583618164062 5398.0107421875 132.04319763183594 6660.87060546875 132.0585174560547 13018.0029296875 132.07272338867188 5369.08740234375 132.08456420898438 8989.9814453125 132.10067749023438 11227.7333984375 132.14454650878906 5461.96044921875 132.166748046875 5907.083984375 132.1986083984375 5970.04443359375 133.134033203125 5719.294921875 149.85133361816406 4817.77783203125 166.58441162109375 5932.57568359375 168.2943878173828 4873.37158203125 188.8885955810547 4495.0244140625 191.0728759765625 10428.2724609375 191.0945587158203 22174.5234375 191.11688232421875 21489.3671875 192.30950927734375 9263.4111328125 197.251708984375 10939.3994140625 197.27145385742188 9930.99609375 197.30641174316406 8268.7841796875 197.3300323486328 15988.5185546875 197.35537719726562 5078.5283203125 197.3908233642578 8690.22265625 197.42294311523438 10597.0576171875 197.4720916748047 7361.31787109375 197.50794982910156 10319.984375 198.75718688964844 7186.53759765625 199.0879669189453 19171.810546875 199.55429077148438 11082.5029296875 201.1014862060547 17213.220703125 203.34500122070312 4289.947265625 205.65603637695312 9082.7353515625 239.50503540039062 5533.15966796875 245.0931396484375 72756.390625 252.05014038085938 12512.2734375 260.2791442871094 8782.857421875 267.0753479003906 436292.96875 271.1873779296875 13127.685546875 271.2483215332031 4635.12060546875 283.86444091796875 15883.408203125 292.522705078125 5155.59814453125 314.9374084472656 5596.90771484375 323.6376647949219 4855.92626953125 326.13897705078125 4704.49560546875 326.1728210449219 8952.591796875 326.3067932128906 9309.86328125 326.4825134277344 5088.5732421875 339.963134765625 10559.4931640625 340.817138671875 7522.01220703125 340.8665466308594 36283.1328125 340.90362548828125 6394.205078125 354.20098876953125 14565.0400390625 410.78753662109375 6204.6748046875 426.8209533691406 5798.77880859375 448.10528564453125 4886.86376953125 462.7196044921875 9577.1875 482.1068115234375 11852.0126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677497 PEPMASS=245.093842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677497 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677497 SCANS=631 55.24641799926758 10674.8935546875 55.2506103515625 9359.298828125 55.25389862060547 18511.603515625 55.25847244262695 27304.0859375 55.261474609375 29866.892578125 55.264991760253906 33593.328125 55.27047348022461 44588.796875 55.27825164794922 34951.8984375 55.28124237060547 31370.435546875 55.285804748535156 43168.41796875 55.290618896484375 25434.96875 55.294342041015625 22391.875 55.298683166503906 15841.9033203125 55.3004264831543 20104.873046875 55.30276870727539 24972.595703125 55.30588912963867 17288.896484375 55.30966567993164 26670.92578125 55.31492233276367 11978.5498046875 55.31846237182617 19439.00390625 55.32067108154297 18694.904296875 55.32444763183594 22014.56640625 55.32761764526367 16900.123046875 55.336421966552734 24479.716796875 55.33986282348633 17747.12109375 55.34846878051758 22210.537109375 55.351715087890625 14684.68359375 55.36015701293945 11631.26953125 55.363365173339844 9260.8740234375 55.372501373291016 12395.73046875 55.37568283081055 9398.9794921875 55.426979064941406 6818.27685546875 62.43730545043945 7444.8564453125 64.90721893310547 7434.97802734375 65.6882553100586 6086.03515625 69.4253158569336 7201.19970703125 70.96995544433594 12748.5849609375 70.97408294677734 15397.2548828125 70.97859191894531 20562.615234375 70.98362731933594 8303.7041015625 70.98727416992188 23896.154296875 70.98974609375 18139.138671875 70.99658966064453 21403.435546875 71.00060272216797 21927.44921875 71.00608825683594 24311.24609375 71.01052856445312 21323.4609375 71.0274887084961 18027.498046875 71.03475952148438 16438.185546875 71.03995513916016 14031.93359375 71.04598999023438 18377.13671875 71.05270385742188 9100.4033203125 71.05726623535156 10839.892578125 71.06653594970703 16823.453125 71.08296966552734 16879.458984375 71.1008529663086 11455.916015625 73.93634033203125 6221.59033203125 74.93901062011719 5759.06103515625 77.38916778564453 6928.66650390625 85.21774291992188 9755.3125 85.2225570678711 18132.533203125 85.26611328125 7414.36083984375 94.4959716796875 12211.234375 94.50719451904297 14392.779296875 94.51557922363281 15124.4912109375 94.52318572998047 21158.59375 94.5322494506836 21554.318359375 94.53905487060547 8985.49609375 94.5521011352539 10720.7900390625 94.5628890991211 16602.2890625 94.57528686523438 14246.3798828125 94.59286499023438 14829.5146484375 94.60081481933594 9131.12890625 94.62015533447266 10207.48828125 94.64669036865234 7656.3818359375 94.65126037597656 5960.35595703125 96.0460205078125 130994.6171875 131.99644470214844 7830.03369140625 132.00953674316406 14353.7666015625 132.0281219482422 13856.369140625 132.05880737304688 17763.974609375 132.0939483642578 11355.525390625 132.12562561035156 9646.82421875 146.02491760253906 13354.984375 154.9441375732422 8059.1376953125 157.0513458251953 6600.02978515625 158.0474853515625 34931.828125 161.04905700683594 8813.072265625 162.05453491210938 7752.693359375 166.56532287597656 8314.1875 173.0487823486328 37814.06640625 173.0724639892578 306520.375 180.5138702392578 6420.70166015625 182.04917907714844 74602.2578125 183.0566864013672 9362.9580078125 184.06365966796875 61465.02734375 185.0724639892578 149318.203125 186.079833984375 117941.7265625 187.06419372558594 12856.72265625 188.072265625 27253.09765625 192.29324340820312 16514.177734375 193.1912384033203 8706.5849609375 197.07240295410156 102840.9140625 197.18101501464844 19737.748046875 197.19451904296875 18498.576171875 197.21316528320312 8404.427734375 197.26771545410156 23258.72265625 197.288818359375 14380.9189453125 197.33494567871094 14796.654296875 197.36061096191406 14839.984375 197.37986755371094 9138.6884765625 197.4167938232422 11555.76953125 197.45619201660156 12603.9228515625 198.04391479492188 17255.251953125 198.9575958251953 16770.40234375 198.96575927734375 20488.794921875 198.975341796875 16211.4462890625 198.98277282714844 22633.53515625 198.99143981933594 24328.103515625 199.0001220703125 24571.470703125 199.00865173339844 25765.01953125 199.01686096191406 32044.35546875 199.0256805419922 32136.74609375 199.03387451171875 40694.25390625 199.04257202148438 42427.453125 199.05079650878906 45333.49609375 199.05902099609375 38542.7578125 199.08824157714844 7160437.5 199.1188201904297 38088.03125 199.12742614746094 46309.640625 199.13563537597656 43659.96484375 199.14419555664062 40462.98046875 199.15284729003906 32621.01953125 199.16123962402344 30426.814453125 199.169677734375 28983.388671875 199.1781768798828 27380.736328125 199.1957550048828 19382.234375 199.2032928466797 23358.341796875 199.23843383789062 13418.7216796875 199.2458038330078 18244.349609375 199.54537963867188 8819.2490234375 199.55712890625 19663.267578125 199.907470703125 11422.6943359375 200.05960083007812 671506.875 200.90235900878906 14107.4033203125 200.90980529785156 23266.529296875 200.97113037109375 21853.6640625 200.97872924804688 36371.72265625 200.98814392089844 24757.783203125 200.99620056152344 37516.81640625 201.0138397216797 36459.125 201.0220489501953 42886.98828125 201.0307159423828 50146.1875 201.039306640625 55139.22265625 201.0484161376953 55006.50390625 201.05648803710938 69433.015625 201.0652618408203 69356.6875 201.07363891601562 58899.44921875 201.10357666015625 10515083.0 201.1341552734375 61866.16796875 201.142822265625 73536.0390625 201.15142822265625 64988.203125 201.159912109375 64357.234375 201.16888427734375 52502.07421875 201.17726135253906 46874.96875 201.18580627441406 48986.76953125 201.73851013183594 7588.45458984375 205.63446044921875 14085.634765625 213.067626953125 23199.515625 215.0829315185547 106178.59375 218.07003784179688 39242.37109375 231.07754516601562 17793.271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677498 PEPMASS=491.195038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677498 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677498 SCANS=633 128.1574249267578 5260.83447265625 131.97520446777344 12546.4755859375 131.9854736328125 11172.203125 132.00511169433594 6004.88623046875 132.0181884765625 11512.255859375 132.0311737060547 7396.5771484375 132.04107666015625 7242.3056640625 132.05174255371094 7440.9951171875 132.0745391845703 10284.345703125 132.13232421875 4580.44189453125 132.60494995117188 5519.96337890625 138.3833770751953 4550.44287109375 158.04881286621094 62338.734375 166.56578063964844 5728.29443359375 170.1652069091797 5050.2744140625 173.07228088378906 60695.65234375 185.07229614257812 27916.9453125 186.07949829101562 21595.060546875 192.31402587890625 6969.01513671875 197.125244140625 6364.80078125 197.1415557861328 13124.830078125 197.15960693359375 6311.34326171875 197.181396484375 7625.2646484375 197.2124786376953 9231.3173828125 197.24215698242188 8605.9775390625 197.26475524902344 7835.5869140625 197.3034210205078 9771.6767578125 197.33999633789062 5522.3193359375 197.39173889160156 10282.1181640625 197.46780395507812 4850.5908203125 198.7581024169922 6994.7626953125 199.0880126953125 215456.515625 199.55514526367188 11551.220703125 200.05982971191406 15461.1337890625 201.10357666015625 333497.90625 205.634521484375 10063.5810546875 207.13592529296875 5084.46923828125 223.65469360351562 5224.5517578125 237.47373962402344 7188.44189453125 244.8588104248047 5202.36767578125 244.8684539794922 6636.74609375 244.93832397460938 9315.2412109375 244.96160888671875 11365.3974609375 244.97540283203125 9866.5224609375 244.98536682128906 12518.5439453125 244.9966583251953 15737.546875 245.0107421875 12184.9091796875 245.02218627929688 15031.255859375 245.0313720703125 19082.453125 245.04345703125 18888.830078125 245.0537109375 15969.2041015625 245.09352111816406 3512241.0 245.13629150390625 18219.044921875 245.1494140625 16382.34375 245.15872192382812 18810.2734375 245.170654296875 17888.56640625 245.1827850341797 13311.8310546875 245.19361877441406 14091.3193359375 245.20681762695312 10051.2578125 245.2165985107422 12871.953125 245.24041748046875 10195.8623046875 245.2509307861328 10770.138671875 247.96754455566406 5731.85546875 250.1997833251953 5252.15283203125 260.2563781738281 9644.208984375 271.1842346191406 10524.533203125 283.86505126953125 18607.15234375 321.656494140625 6057.9541015625 325.9997863769531 10713.42578125 339.92791748046875 14439.607421875 340.82489013671875 9630.75 340.8671875 29988.361328125 340.9212951660156 10850.7646484375 354.162841796875 5065.18701171875 354.19891357421875 9666.4072265625 404.0008239746094 5497.72900390625 410.8005065917969 5376.3271484375 462.6811828613281 8374.611328125 482.05157470703125 4889.38720703125 482.0982666015625 5132.20263671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677499 PEPMASS=513.176331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677499 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677499 SCANS=636 131.98863220214844 11356.603515625 131.99400329589844 11619.8759765625 132.04075622558594 5536.9365234375 132.0555877685547 7914.26123046875 132.06259155273438 5063.78515625 132.0775604248047 8267.0537109375 132.11038208007812 7912.53515625 132.15753173828125 8508.431640625 137.6603240966797 5927.20263671875 142.987548828125 4760.75634765625 157.43572998046875 5536.3095703125 158.91050720214844 4912.0849609375 166.57022094726562 6562.21142578125 181.3927001953125 6197.09228515625 191.10198974609375 16123.453125 191.11451721191406 18847.69140625 191.15170288085938 7540.84326171875 192.32362365722656 9651.5556640625 197.1382598876953 7253.4833984375 197.15792846679688 14806.091796875 197.23924255371094 19381.8515625 197.26651000976562 6235.8466796875 197.31626892089844 10477.7060546875 197.33531188964844 7658.21875 197.35382080078125 9267.5322265625 197.37779235839844 4730.47265625 197.41551208496094 8593.583984375 197.45925903320312 5662.78759765625 198.7540740966797 8060.03369140625 199.08775329589844 16345.564453125 199.55824279785156 10756.828125 201.1024169921875 17800.12890625 205.64170837402344 6924.74658203125 229.49520874023438 5934.2451171875 237.4838409423828 5097.4345703125 245.09327697753906 83376.6796875 252.05307006835938 10883.0146484375 260.26544189453125 9904.23046875 266.6493835449219 6289.1240234375 267.075439453125 417888.34375 271.2044372558594 17616.904296875 280.6145324707031 6831.16796875 281.7103271484375 4913.0107421875 283.0541076660156 5361.6435546875 283.8634338378906 19660.623046875 302.7593688964844 5249.6611328125 307.1394958496094 5369.52880859375 324.6362609863281 5159.14697265625 326.0376892089844 6130.66162109375 326.1692810058594 4588.44580078125 339.9393005371094 12656.9736328125 340.8727111816406 31416.369140625 354.22845458984375 16742.701171875 368.3554382324219 4995.087890625 390.078369140625 4964.32568359375 410.8205871582031 6345.935546875 462.68914794921875 8584.52734375 479.740966796875 5205.81494140625 482.1413879394531 10286.150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677500 PEPMASS=245.093811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677500 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677500 SCANS=637 55.208343505859375 14030.5302734375 55.21118927001953 14302.2119140625 55.217506408691406 14326.2412109375 55.22014236450195 34490.078125 55.22370147705078 33462.93359375 55.22687530517578 5935.38525390625 55.228981018066406 28634.322265625 55.23188018798828 28764.091796875 55.23575973510742 32686.1640625 55.241424560546875 28861.384765625 55.244422912597656 39772.2578125 55.2472038269043 18650.861328125 55.251976013183594 9775.54296875 55.25489807128906 20263.0390625 55.25756072998047 19563.64453125 55.260459899902344 25023.20703125 55.2629280090332 20617.8984375 55.26751708984375 16109.4365234375 55.272220611572266 14704.349609375 55.27696990966797 13201.056640625 55.28156661987305 29477.9453125 55.28569793701172 6711.79248046875 55.28931427001953 11078.578125 55.293487548828125 27177.482421875 55.2971076965332 9105.0400390625 55.301265716552734 9057.6044921875 55.305458068847656 24451.845703125 55.30908966064453 7876.013671875 55.31739044189453 18492.09765625 55.32125473022461 7612.201171875 55.32935333251953 10175.39453125 55.84819030761719 6529.39013671875 70.92146301269531 13889.578125 70.92632293701172 20630.50390625 70.92950439453125 10889.060546875 70.93453979492188 8663.693359375 70.9388198852539 13030.0439453125 70.94384765625 23505.224609375 70.95252990722656 22726.517578125 70.95731353759766 15304.140625 70.9720458984375 19311.119140625 70.97969818115234 18179.677734375 70.98778533935547 8491.7021484375 70.99368286132812 14043.7548828125 70.99784088134766 7362.7412109375 71.01095581054688 21172.306640625 71.02374267578125 6902.34228515625 71.02862548828125 11734.6044921875 71.04534912109375 13809.828125 71.06298065185547 6934.353515625 71.09779357910156 5872.44677734375 71.60966491699219 6381.67919921875 85.21516418457031 13276.1455078125 85.22673797607422 8736.9130859375 85.43289947509766 6489.572265625 91.19274139404297 5824.3583984375 94.4186782836914 10886.4853515625 94.42552947998047 11992.1884765625 94.43690490722656 9044.259765625 94.4448471069336 13513.3779296875 94.45108795166016 19097.337890625 94.46051025390625 14332.109375 94.47850799560547 6092.8994140625 94.48698425292969 11991.7109375 94.5024185180664 11268.1513671875 94.52338409423828 12474.2900390625 94.52928924560547 6456.73681640625 94.5499267578125 13175.8984375 94.57678985595703 8019.32861328125 94.5887680053711 6067.67724609375 94.6029281616211 6087.14794921875 96.04591369628906 105686.71875 101.70665740966797 5353.052734375 131.21896362304688 8918.2841796875 131.88485717773438 6325.12548828125 131.9112091064453 15714.34765625 131.92994689941406 14104.6640625 131.9608612060547 9462.509765625 131.97088623046875 8899.2177734375 131.99472045898438 9066.640625 132.00579833984375 6836.8271484375 132.01837158203125 10908.2568359375 132.0950927734375 6627.6376953125 137.64483642578125 7593.900390625 138.05718994140625 7862.13330078125 146.0251007080078 9772.29296875 149.4664306640625 5547.89111328125 157.40298461914062 7331.080078125 158.04782104492188 30515.189453125 160.0398712158203 8493.609375 161.04852294921875 15415.0166015625 173.04869079589844 42314.0859375 173.07252502441406 275913.96875 182.04893493652344 88903.5 184.06439208984375 59284.78125 185.07249450683594 140680.1875 186.07992553710938 91263.546875 187.0638885498047 11155.6728515625 188.0721893310547 27673.046875 191.2086944580078 6860.14794921875 192.28538513183594 9468.2080078125 195.43479919433594 5967.53564453125 197.033935546875 16869.408203125 197.04867553710938 8432.37109375 197.0734405517578 90851.0546875 197.11569213867188 14535.7470703125 197.1810760498047 10340.1474609375 197.20506286621094 13949.62890625 197.25938415527344 12755.5830078125 197.2880096435547 11995.34765625 197.3097686767578 8019.10400390625 198.04380798339844 10290.37890625 198.7468719482422 13312.830078125 198.7583770751953 9840.509765625 198.8551025390625 11749.3232421875 198.8655548095703 6746.36865234375 198.87269592285156 8676.5927734375 198.89901733398438 8013.5986328125 198.9062042236328 13609.03125 198.92381286621094 11859.615234375 198.93191528320312 15528.8017578125 198.94943237304688 11973.6201171875 198.95782470703125 14287.8984375 198.9657745361328 20457.984375 198.97467041015625 16063.5771484375 198.9830322265625 18538.140625 198.9918212890625 19507.78515625 198.99966430664062 27295.3359375 199.00857543945312 23045.857421875 199.018310546875 22224.044921875 199.02487182617188 40590.90625 199.0347900390625 28120.81640625 199.04212951660156 42606.203125 199.05101013183594 38377.45703125 199.05908203125 33218.28515625 199.08827209472656 6409453.5 199.1187286376953 34842.35546875 199.12738037109375 40891.77734375 199.1357879638672 36747.8828125 199.14404296875 37758.69921875 199.1531982421875 27583.986328125 199.16087341308594 33170.328125 199.17001342773438 22734.36328125 199.17849731445312 20350.169921875 199.18658447265625 23363.427734375 199.25416564941406 15720.2880859375 199.3914031982422 9343.591796875 199.39784240722656 6907.16064453125 199.55343627929688 20946.552734375 200.0595703125 627262.0625 200.7744903564453 5821.02685546875 200.7806396484375 14007.7509765625 200.83421325683594 7833.16064453125 200.8410186767578 18452.21484375 200.85804748535156 14873.416015625 200.93678283691406 15618.92578125 200.94422912597656 25944.65234375 200.97071838378906 22628.0546875 200.97903442382812 26101.791015625 200.9876251220703 30474.03515625 201.0137176513672 33480.15625 201.02197265625 42850.23828125 201.031005859375 41701.82421875 201.0392303466797 52338.59765625 201.04818725585938 50596.47265625 201.05653381347656 61482.55859375 201.06527709960938 64019.23046875 201.07366943359375 52483.7109375 201.08456420898438 46029.6015625 201.1035919189453 9511911.0 201.1339874267578 56315.55859375 201.14291381835938 64755.6875 201.15139770507812 59719.61328125 201.15985107421875 59402.23828125 201.19480895996094 32736.19140625 201.20297241210938 36165.546875 205.61819458007812 9562.5341796875 213.06707763671875 19852.470703125 215.08290100097656 89733.828125 218.0701446533203 38844.7578125 231.07861328125 15820.26953125 245.09048461914062 10239.4482421875 246.09825134277344 13329.3759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677501 PEPMASS=491.195007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677501 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677501 SCANS=639 126.1400146484375 5256.86669921875 131.2311553955078 5740.8818359375 131.91778564453125 10334.1376953125 131.9489288330078 8944.7265625 131.9590301513672 13748.091796875 131.99066162109375 9507.306640625 132.03530883789062 9693.1103515625 158.04913330078125 47317.2265625 164.6903839111328 4931.30419921875 173.07229614257812 67440.1640625 185.07217407226562 33248.88671875 186.07977294921875 12056.6513671875 191.93780517578125 5252.4970703125 193.35545349121094 5025.1552734375 197.0425567626953 8271.3408203125 197.1233673095703 17564.263671875 197.17453002929688 11445.462890625 197.2257537841797 11856.0478515625 197.25355529785156 9164.501953125 197.30625915527344 9073.529296875 198.75335693359375 7583.4912109375 199.08804321289062 194961.40625 199.5548095703125 9117.978515625 200.06015014648438 14355.3701171875 201.10362243652344 269804.84375 205.62039184570312 7927.01611328125 210.23648071289062 4846.48583984375 217.94198608398438 4549.17431640625 244.92665100097656 8327.568359375 244.94973754882812 8844.1806640625 244.96302795410156 8197.232421875 244.9740753173828 9570.1298828125 244.986328125 10383.05078125 244.9969482421875 12314.685546875 245.00875854492188 13739.123046875 245.02017211914062 15039.7021484375 245.04229736328125 24329.326171875 245.0552978515625 7128.24365234375 245.09365844726562 3168803.5 245.13587951660156 19557.9765625 245.14974975585938 13666.2041015625 245.15904235839844 16409.138671875 245.1703338623047 15938.1171875 245.18386840820312 10685.416015625 245.19363403320312 12793.6201171875 245.20570373535156 10640.1396484375 245.22781372070312 10852.70703125 245.25099182128906 8984.927734375 245.26612854003906 5100.7216796875 245.2745361328125 6577.08642578125 245.3091278076172 7462.478515625 260.23846435546875 7919.9814453125 271.1782531738281 12522.93359375 283.8638610839844 21745.044921875 325.77850341796875 7556.185546875 325.902099609375 6035.24169921875 339.9056396484375 14078.4453125 340.8219299316406 6365.74951171875 340.8788146972656 34877.59765625 340.9869384765625 6559.828125 354.12158203125 5498.28369140625 354.191650390625 12722.4609375 425.04583740234375 5350.93017578125 462.65032958984375 8624.146484375 482.09515380859375 11542.0732421875 487.5211181640625 4918.41162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677502 PEPMASS=513.176086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1234tetrahydro_9H_pyrido_34biindole_1_carboxylic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)NC3=C2CCNC3C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17) INCHIAUX=GHEBCEHFQAHKRP-UHFFFAOYSA-N PUBMED=3848929.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677502 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677502 SCANS=645 131.22149658203125 6963.12060546875 131.89501953125 7546.4296875 131.90652465820312 13999.748046875 131.92662048339844 7533.50048828125 131.93698120117188 8901.603515625 131.97203063964844 10547.3525390625 131.9945831298828 10265.9111328125 132.01551818847656 5423.12548828125 132.04342651367188 7614.869140625 132.07371520996094 5057.7822265625 132.08108520507812 5100.25146484375 135.74913024902344 4447.33984375 157.0454864501953 6918.8857421875 166.55252075195312 7063.23291015625 187.36630249023438 6413.84716796875 192.2872772216797 8329.1923828125 197.0054168701172 10074.240234375 197.0238800048828 14959.2568359375 197.04226684570312 9756.6728515625 197.10260009765625 9334.94921875 197.12466430664062 6528.92333984375 197.14373779296875 12974.1943359375 197.18663024902344 11622.6669921875 197.2206268310547 8937.91796875 197.27197265625 7321.18310546875 197.35227966308594 7416.8779296875 197.3986053466797 5072.490234375 198.75856018066406 5869.8642578125 199.55511474609375 13437.001953125 201.09494018554688 9696.0390625 205.62269592285156 8482.51953125 211.10899353027344 4936.06982421875 245.09353637695312 27089.865234375 260.238525390625 13763.880859375 267.07550048828125 137772.625 271.1543273925781 15607.103515625 280.873046875 5377.66748046875 280.94085693359375 6494.6455078125 283.5743103027344 6518.95556640625 283.8617858886719 14543.2265625 308.5085754394531 4732.1630859375 325.6412048339844 7121.80615234375 325.801513671875 7975.3046875 326.00579833984375 4775.3916015625 326.16357421875 5924.20556640625 331.0777893066406 5077.4384765625 339.9061279296875 8443.99609375 340.8562927246094 32751.96484375 348.9790344238281 6710.26611328125 354.1619567871094 17270.259765625 443.51715087890625 5814.35595703125 455.8519287109375 5526.99365234375 462.6506652832031 12779.1201171875 473.15264892578125 5540.8466796875 474.99932861328125 8969.3134765625 482.05450439453125 11293.431640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677503 PEPMASS=174.055756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677503 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677503 SCANS=873 55.86570739746094 9615.0703125 55.87724304199219 25633.748046875 55.882484436035156 9490.689453125 55.884063720703125 10889.3955078125 55.88795471191406 25037.84765625 55.89411163330078 15092.484375 55.89645004272461 17937.51171875 55.89955520629883 11052.232421875 55.903724670410156 27708.068359375 55.9070930480957 20348.240234375 55.911563873291016 17879.744140625 55.91411209106445 12276.0146484375 55.91604232788086 16037.640625 55.91856002807617 15837.13671875 55.926429748535156 15127.58984375 55.93223571777344 17597.87109375 55.93903350830078 24424.78515625 55.94439697265625 15244.1181640625 55.94911193847656 5083.48388671875 55.951595306396484 17430.248046875 55.956016540527344 11399.978515625 55.96391677856445 15977.85546875 55.96806335449219 9699.234375 55.97603225708008 14094.5546875 55.97968292236328 12249.017578125 55.982635498046875 4982.3662109375 55.98432159423828 5151.69384765625 55.98826599121094 6791.8798828125 55.99205017089844 5649.01318359375 56.0008544921875 7709.40283203125 56.059906005859375 4994.70947265625 66.75382995605469 5693.41845703125 67.6288070678711 5726.353515625 71.7643814086914 10963.830078125 71.76862335205078 12363.0634765625 71.78175354003906 20252.3984375 71.78607940673828 19028.677734375 71.79591369628906 8206.068359375 71.79979705810547 5021.22119140625 71.80559539794922 13522.33203125 71.81168365478516 11816.529296875 71.8153305053711 15168.361328125 71.8216552734375 14720.228515625 71.8287124633789 9485.6640625 71.83538818359375 11484.583984375 71.84091186523438 11515.05078125 71.84656524658203 15113.3037109375 71.85379791259766 11008.439453125 71.85875701904297 11939.8408203125 71.86479187011719 4883.34130859375 71.87281036376953 5499.03369140625 71.8759536743164 11873.4658203125 71.88003540039062 7894.60498046875 71.88446807861328 7639.0625 71.9278564453125 5824.7666015625 72.4652328491211 5123.11328125 81.27032470703125 4765.830078125 84.6971664428711 4906.16064453125 85.24036407470703 15189.2568359375 86.73477935791016 6193.5400390625 86.84613800048828 4804.72412109375 93.86051940917969 4102.46875 95.54396057128906 6756.68798828125 95.56537628173828 12109.234375 95.57071685791016 13651.1396484375 95.58135223388672 10950.755859375 95.59162139892578 5713.55712890625 95.60424041748047 7497.908203125 95.61251068115234 5435.45263671875 95.61833190917969 6944.6337890625 95.62605285644531 12847.564453125 95.63276672363281 7937.6904296875 95.65110778808594 8686.9287109375 95.66082763671875 8399.6982421875 95.67788696289062 9637.1953125 95.73059844970703 7113.95703125 95.758056640625 7325.5224609375 96.41999053955078 4728.2255859375 101.35572814941406 5755.58544921875 108.55060577392578 5017.26806640625 116.33444213867188 5451.22314453125 117.37237548828125 4541.49755859375 120.53543090820312 4481.99072265625 121.30119323730469 6366.12548828125 130.86685180664062 5146.85986328125 131.24862670898438 8852.0009765625 133.47201538085938 11834.2822265625 133.4778594970703 10138.955078125 133.50747680664062 6235.40478515625 133.51597595214844 9823.287109375 133.56558227539062 13423.6083984375 133.61224365234375 7453.12744140625 133.64381408691406 5203.87451171875 133.68865966796875 5124.7412109375 137.94003295898438 4577.34375 145.13330078125 5295.23681640625 149.53372192382812 5967.80810546875 159.0324249267578 846426.0625 160.7254638671875 5192.8798828125 166.47024536132812 5238.265625 168.46311950683594 4511.77587890625 174.9210205078125 5095.0341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677504 PEPMASS=349.11972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677504 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677504 SCANS=837 85.15909576416016 4722.845703125 85.23885345458984 14047.9580078125 85.25408172607422 5345.1787109375 95.56875610351562 10255.001953125 95.57891082763672 6383.48388671875 95.58744812011719 8185.6630859375 95.59608459472656 15630.7333984375 95.60584259033203 9558.82421875 95.62896728515625 7727.7861328125 95.63458251953125 5165.3623046875 95.6481704711914 8658.576171875 95.66812133789062 8964.9697265625 95.67582702636719 11901.3671875 95.69075012207031 5508.08837890625 95.69644165039062 8012.33447265625 95.72322845458984 5431.39599609375 96.41272735595703 4857.48046875 115.60556030273438 5242.1083984375 122.73834228515625 5332.55078125 131.24331665039062 7480.1572265625 133.4960479736328 7467.70947265625 133.5100555419922 12839.2626953125 133.5269775390625 8733.6962890625 133.5371856689453 5582.03759765625 133.54627990722656 5596.28662109375 133.5583038330078 8695.275390625 133.56739807128906 5274.66748046875 133.59669494628906 9949.0517578125 133.61892700195312 7057.27783203125 135.9503173828125 4946.154296875 146.96705627441406 4893.8720703125 159.02830505371094 12339.8095703125 162.2954559326172 5247.42431640625 166.45443725585938 8128.9658203125 168.37709045410156 4532.9599609375 173.56997680664062 5740.65966796875 174.05393981933594 7234.7958984375 180.95994567871094 4787.51708984375 192.3207550048828 10282.5419921875 198.65985107421875 9406.5263671875 199.43527221679688 24803.09375 199.47177124023438 9221.6591796875 199.50885009765625 11873.8779296875 199.56861877441406 8566.287109375 199.59652709960938 9564.291015625 199.62110900878906 4890.47265625 199.65867614746094 7208.66259765625 199.68017578125 11928.255859375 200.937744140625 4524.84814453125 205.49884033203125 6756.67529296875 243.2117462158203 6298.52294921875 260.0838623046875 8795.689453125 271.20208740234375 12383.68359375 273.61212158203125 5464.46484375 279.23577880859375 6246.14013671875 279.6833190917969 5725.11474609375 280.2449035644531 5546.29345703125 280.7236328125 5492.1044921875 283.8640441894531 16502.28125 298.09344482421875 5520.5693359375 321.0855712890625 8497.853515625 321.2627868652344 5626.37548828125 329.6251525878906 6150.4541015625 329.7975158691406 10596.69921875 339.6980895996094 8127.39794921875 340.8977966308594 9013.45703125 340.9541931152344 30974.501953125 354.2226257324219 16571.53125 END IONS BEGIN IONS TITLE=CCMSLIB00006677505 PEPMASS=174.055817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677505 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677505 SCANS=831 55.85042190551758 7542.447265625 55.853416442871094 11302.552734375 55.85646057128906 9429.01953125 55.862545013427734 12139.583984375 55.8652458190918 23085.654296875 55.86875534057617 27373.439453125 55.87547302246094 25989.29296875 55.88203048706055 26462.65234375 55.887325286865234 17197.333984375 55.89240646362305 36633.1484375 55.895694732666016 18327.45703125 55.900062561035156 13124.3037109375 55.905189514160156 10012.5048828125 55.909481048583984 12537.7470703125 55.91685485839844 21221.251953125 55.92070388793945 10919.8916015625 55.92753601074219 18868.734375 55.93010330200195 15458.443359375 55.935726165771484 8581.5087890625 55.938838958740234 15875.275390625 55.942626953125 11715.09375 55.94778060913086 11825.5234375 55.95072937011719 12034.169921875 55.95460510253906 9903.51953125 55.95962142944336 9070.3359375 55.96281433105469 11886.6826171875 55.966583251953125 6753.85400390625 55.97502136230469 8560.9375 55.97897720336914 8849.912109375 60.061439514160156 4902.46533203125 69.34095001220703 4979.12158203125 71.74951171875 8762.0205078125 71.75489807128906 12150.083984375 71.75843048095703 10547.00390625 71.76622009277344 14945.4521484375 71.77472686767578 17342.646484375 71.78289794921875 15086.3115234375 71.78901672363281 20456.826171875 71.80658721923828 11667.0087890625 71.81389617919922 7848.40283203125 71.82502746582031 14875.146484375 71.83474731445312 9535.9794921875 71.83949279785156 6726.81689453125 71.84225463867188 11764.5078125 71.84901428222656 4783.7705078125 71.85221862792969 7971.80859375 71.86071014404297 6689.45703125 71.86998748779297 7667.01416015625 85.22412872314453 4884.41943359375 85.23135375976562 16963.28515625 86.83051300048828 4724.3818359375 86.87887573242188 5509.74560546875 88.56333923339844 5132.77197265625 95.51319885253906 5356.5361328125 95.52186584472656 7634.62109375 95.52801513671875 6589.078125 95.53932189941406 10160.91015625 95.55448913574219 14681.8642578125 95.56684112548828 9265.3349609375 95.57430267333984 9499.4619140625 95.58976745605469 4606.60693359375 95.60108947753906 11017.7333984375 95.61210632324219 4989.71240234375 95.62822723388672 8576.720703125 95.63682556152344 6783.06103515625 95.67191314697266 7183.44580078125 95.68546295166016 5224.93798828125 95.7173843383789 6608.36962890625 103.81107330322266 5053.05322265625 110.79872131347656 4892.16845703125 113.34654998779297 6830.13037109375 115.3772964477539 5822.203125 121.37491607666016 5287.91748046875 133.4503936767578 8865.78125 133.46182250976562 8927.640625 133.47193908691406 8542.533203125 133.50518798828125 7916.30126953125 133.51783752441406 9370.2763671875 133.52676391601562 7218.2763671875 133.53916931152344 6418.1103515625 133.57376098632812 5512.68408203125 133.5872344970703 6426.892578125 136.624267578125 5012.234375 140.6421356201172 4611.857421875 150.35081481933594 4692.724609375 159.03245544433594 1323356.625 159.0783233642578 7944.642578125 164.73606872558594 5447.3369140625 166.44775390625 8156.81201171875 183.333251953125 4903.3974609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677506 PEPMASS=349.11972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677506 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677506 SCANS=834 85.22003173828125 6524.5166015625 85.22697448730469 17435.828125 95.50350952148438 5539.12841796875 95.52388763427734 7399.97509765625 95.52900695800781 12564.8310546875 95.53675842285156 8831.4833984375 95.54305267333984 9518.94921875 95.55048370361328 9002.6943359375 95.55538940429688 13930.9072265625 95.56171417236328 11921.80078125 95.57061767578125 8157.71484375 95.58967590332031 13328.21875 95.59839630126953 9163.4033203125 95.61754608154297 9160.9443359375 95.64675903320312 7963.2626953125 95.6784439086914 4956.2138671875 95.68366241455078 5446.18994140625 95.70366668701172 5107.2431640625 102.71288299560547 6931.1005859375 112.19512176513672 6271.1181640625 120.21198272705078 4825.064453125 124.74678802490234 5012.49560546875 128.6053009033203 5462.74609375 133.4106903076172 8137.99853515625 133.42013549804688 6207.7607421875 133.43316650390625 9147.3525390625 133.45480346679688 12464.2109375 133.50286865234375 7079.25 133.51162719726562 13759.1630859375 133.56028747558594 11072.3388671875 133.59536743164062 5720.89990234375 133.6068572998047 7109.0087890625 135.62930297851562 5667.34912109375 162.29002380371094 5672.06640625 166.4511260986328 6664.10546875 170.81777954101562 5622.01025390625 173.57923889160156 8141.19091796875 174.05413818359375 13458.2578125 191.6248779296875 4656.52197265625 192.33319091796875 6268.03125 199.30357360839844 9505.0029296875 199.3182830810547 10568.75 199.3533935546875 11531.5078125 199.40451049804688 13373.369140625 199.44830322265625 12386.802734375 199.4686279296875 9897.0390625 199.5155792236328 10768.6728515625 199.53562927246094 9056.7783203125 199.5797119140625 7528.322265625 199.6002655029297 6654.6044921875 199.62277221679688 5753.3486328125 205.49314880371094 6229.55078125 205.98513793945312 5350.4169921875 260.0293884277344 6038.9423828125 260.07769775390625 7966.02783203125 271.22052001953125 12945.8203125 273.6206970214844 5822.8125 283.86358642578125 18885.880859375 329.5138854980469 6575.2578125 329.55645751953125 7170.57421875 329.6095275878906 6459.53515625 329.73638916015625 6887.119140625 339.6927795410156 13142.9052734375 340.907470703125 35109.125 341.3512268066406 4735.37939453125 353.738037109375 4848.330078125 354.2475280761719 12429.109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677507 PEPMASS=174.055756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677507 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677507 SCANS=1587 55.825050354003906 7950.8623046875 55.827613830566406 15938.6298828125 55.83003616333008 6850.8427734375 55.83308029174805 12433.5283203125 55.83707809448242 12827.6240234375 55.839481353759766 31675.0234375 55.8418083190918 14077.3359375 55.84516906738281 10888.888671875 55.84724807739258 21203.865234375 55.85127258300781 30274.111328125 55.85727310180664 9892.3544921875 55.86054611206055 16519.458984375 55.86549377441406 26069.783203125 55.87017822265625 9901.078125 55.880104064941406 29228.681640625 55.88823699951172 21394.0625 55.89146423339844 10774.255859375 55.894405364990234 20222.419921875 55.89934539794922 15160.734375 55.906524658203125 11660.5478515625 55.9109001159668 15962.115234375 55.91411590576172 7692.04345703125 55.91696548461914 9647.37109375 55.91912078857422 7475.18310546875 55.92267990112305 14477.8388671875 55.92597961425781 6518.52001953125 55.92897415161133 7398.3056640625 55.9324836730957 10627.2353515625 55.9347038269043 12820.3603515625 55.941368103027344 8273.7099609375 55.946651458740234 12903.0361328125 55.95376968383789 9080.3203125 55.95915603637695 5757.1025390625 55.968605041503906 6786.4677734375 57.80663299560547 4872.36181640625 64.43978881835938 4132.185546875 71.67687225341797 5766.43017578125 71.71656036376953 4836.62744140625 71.71956634521484 17848.228515625 71.72411346435547 7202.4970703125 71.72801971435547 7266.1787109375 71.72962951660156 6309.052734375 71.73381805419922 12234.744140625 71.7365493774414 22539.900390625 71.74542236328125 7529.27734375 71.74816131591797 7903.21044921875 71.75396728515625 7369.1328125 71.76748657226562 8315.130859375 71.77228546142578 20729.5859375 71.77938079833984 10951.564453125 71.7868423461914 15020.4892578125 71.79222106933594 10439.626953125 71.79615783691406 4981.24853515625 71.80538940429688 8349.6337890625 71.8175277709961 8378.3798828125 71.82341003417969 8046.8896484375 71.83477020263672 11646.009765625 71.84127807617188 8191.4150390625 71.84732818603516 5015.35546875 71.85240173339844 7547.470703125 71.85944366455078 7357.55810546875 73.52669525146484 4830.98876953125 85.26768493652344 7574.3974609375 85.27281951904297 16879.8046875 85.28690338134766 5945.77783203125 91.20793914794922 5196.4267578125 95.464111328125 7236.66845703125 95.47836303710938 5699.009765625 95.4909896850586 7550.9501953125 95.49986267089844 12891.70703125 95.50462341308594 17367.517578125 95.51708984375 5563.1318359375 95.5367202758789 4888.23583984375 95.54264068603516 6448.4013671875 95.5479507446289 9354.1083984375 95.55608367919922 9907.341796875 95.55937957763672 9440.015625 95.56559753417969 5988.2646484375 95.57231140136719 7563.74365234375 95.57748413085938 5000.60009765625 95.58396911621094 9541.37109375 95.60521697998047 5708.52734375 95.61795043945312 8384.986328125 95.62218475341797 7669.7607421875 95.63336944580078 7561.05224609375 95.6449966430664 5658.53271484375 95.66165161132812 4743.23486328125 95.67091369628906 4526.4287109375 117.11441040039062 5835.3896484375 129.7975311279297 4522.67626953125 131.24266052246094 8251.7119140625 133.12257385253906 4798.7783203125 133.33169555664062 6785.59033203125 133.38470458984375 11120.8828125 133.42811584472656 5601.798828125 133.4375 5886.48486328125 133.468505859375 10419.736328125 133.4833221435547 6334.70849609375 133.49172973632812 5622.9365234375 133.54994201660156 5520.22607421875 133.56163024902344 7032.91650390625 137.56527709960938 5204.55322265625 159.03257751464844 25322.779296875 166.45571899414062 5618.16552734375 173.2573699951172 6242.5302734375 191.9005889892578 5591.65673828125 198.6931915283203 9501.3818359375 199.22935485839844 14448.373046875 199.2459716796875 7703.4306640625 199.31179809570312 16163.7744140625 199.36654663085938 7343.77099609375 199.38540649414062 11623.3935546875 199.40518188476562 10786.0654296875 199.43922424316406 7030.64794921875 199.47792053222656 4883.3955078125 199.4851837158203 4858.56982421875 199.522216796875 10033.162109375 199.60609436035156 5950.65478515625 205.49986267089844 8200.3310546875 226.58920288085938 4973.6298828125 233.79290771484375 5327.79052734375 241.10903930664062 4536.1669921875 260.0823059082031 8255.0576171875 269.3425598144531 5037.36328125 271.2046203613281 8382.9423828125 280.157470703125 6105.5498046875 283.8633117675781 17527.8046875 284.5880432128906 5124.3896484375 285.048828125 5053.5625 329.30389404296875 7498.3251953125 329.4765319824219 6156.43994140625 329.6863708496094 8007.466796875 329.9418029785156 4450.99267578125 339.7021484375 10642.1201171875 341.0503845214844 7021.7958984375 341.0923767089844 31153.65625 341.1451110839844 6072.81884765625 354.2176208496094 11645.3359375 410.48236083984375 6007.89990234375 462.3731994628906 8644.33203125 482.1353454589844 11320.8916015625 497.04473876953125 4684.4345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677508 PEPMASS=349.119385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677508 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677508 SCANS=829 85.23199462890625 7643.58935546875 85.24473571777344 16402.81640625 95.4400863647461 6599.453125 95.45748901367188 8212.16015625 95.47283935546875 15977.3779296875 95.48079681396484 6556.87060546875 95.4930419921875 6717.400390625 95.50170135498047 8245.1240234375 95.50829315185547 10401.0205078125 95.52980041503906 8457.4501953125 95.54103088378906 6398.12890625 95.54847717285156 3977.789794921875 95.55677032470703 9246.0146484375 95.56685638427734 9343.677734375 95.59378814697266 8921.23046875 95.62089538574219 5596.03466796875 95.63825988769531 5541.69287109375 95.64921569824219 5026.9111328125 129.0311279296875 4636.57568359375 133.32513427734375 6048.71142578125 133.33627319335938 12528.6201171875 133.3480682373047 8607.13671875 133.3607635498047 11429.8916015625 133.38143920898438 8786.1943359375 133.39671325683594 7786.9609375 133.4102020263672 7406.44775390625 133.4302978515625 9254.7060546875 133.4750213623047 6914.06494140625 133.51864624023438 6198.5458984375 141.3223114013672 4958.39794921875 148.1381378173828 5489.8681640625 153.0289764404297 4874.7509765625 159.0284881591797 19190.716796875 174.0543670654297 13738.8408203125 175.0596923828125 6108.98486328125 192.3244171142578 9131.11328125 199.16221618652344 9259.8857421875 199.18035888671875 11927.103515625 199.2010955810547 5303.0400390625 199.21107482910156 5322.689453125 199.2323455810547 9272.4130859375 199.26866149902344 8384.751953125 199.2888641357422 6545.70068359375 199.33531188964844 13630.904296875 199.3644561767578 10386.9130859375 199.4171600341797 9316.03515625 199.4584503173828 13520.05859375 199.49827575683594 6542.1591796875 201.4358367919922 4730.2138671875 205.49903869628906 8551.6552734375 214.42567443847656 5565.0361328125 240.85630798339844 5679.087890625 250.0267791748047 5520.53564453125 260.0600891113281 4775.58837890625 260.0892333984375 8168.916015625 271.20819091796875 11612.6298828125 273.6058044433594 8814.02734375 278.17919921875 4800.57177734375 280.0618591308594 6091.87353515625 280.1614074707031 5734.75390625 280.4074401855469 4908.7646484375 283.8638000488281 14333.32421875 339.7013244628906 11606.32421875 340.91583251953125 7427.28955078125 340.9794921875 34550.953125 341.28363037109375 5109.53857421875 349.01934814453125 5969.591796875 354.2304382324219 15120.3173828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677509 PEPMASS=174.056442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677509 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677509 SCANS=880 55.79903793334961 5759.07373046875 55.83973693847656 6280.14697265625 55.84269714355469 13107.2958984375 55.845863342285156 8531.6962890625 55.84915542602539 9514.1181640625 55.852420806884766 11824.328125 55.855506896972656 26179.365234375 55.86202621459961 14332.0693359375 55.867923736572266 46192.3671875 55.870208740234375 14319.2490234375 55.87462615966797 15486.40234375 55.87753677368164 17251.5625 55.880027770996094 13753.19140625 55.88259506225586 23920.431640625 55.88621520996094 22302.046875 55.89016342163086 16032.619140625 55.89425277709961 8038.1416015625 55.895912170410156 6367.70849609375 55.899070739746094 16115.3173828125 55.90409851074219 10185.1875 55.90720748901367 7933.25 55.910728454589844 18951.228515625 55.917877197265625 14146.5029296875 55.92308807373047 15405.4091796875 55.927940368652344 6493.72705078125 55.93009948730469 15702.685546875 55.936767578125 9267.9765625 55.94027328491211 4903.9912109375 55.9421272277832 12064.283203125 55.94565963745117 5019.74951171875 55.94981002807617 10526.9892578125 55.95444107055664 10075.5400390625 58.99091339111328 4584.85595703125 61.22472381591797 4619.8046875 67.40894317626953 5483.3896484375 71.73860931396484 10335.66015625 71.7468032836914 8247.7255859375 71.75598907470703 28483.3515625 71.76155853271484 7214.68505859375 71.76563262939453 8702.583984375 71.7695083618164 14363.0947265625 71.77342224121094 15268.3232421875 71.77714538574219 9616.9404296875 71.782958984375 9592.0986328125 71.79019927978516 12536.458984375 71.79591369628906 11700.0341796875 71.80054473876953 10397.1884765625 71.80502319335938 7270.20458984375 71.81005859375 8512.4873046875 71.81299591064453 10258.0849609375 71.82073974609375 11793.2880859375 71.82849884033203 9350.072265625 71.83773040771484 7294.60009765625 71.8460693359375 8561.7783203125 71.85587310791016 9533.0966796875 79.30013275146484 4953.4462890625 85.1561279296875 5821.66796875 85.16610717773438 12419.306640625 92.92236328125 4916.7470703125 95.50386810302734 9526.71875 95.52661895751953 16060.3212890625 95.53422546386719 13071.7578125 95.54817962646484 12111.279296875 95.5540542602539 8407.0029296875 95.56417083740234 7649.09326171875 95.5776596069336 10244.533203125 95.5882797241211 6658.95068359375 95.59973907470703 6940.3583984375 95.61515808105469 10383.62890625 95.62630462646484 8341.1171875 95.65303802490234 8184.501953125 105.5499496459961 5371.373046875 108.87116241455078 4820.46923828125 113.32866668701172 5199.0927734375 131.2707977294922 10687.142578125 133.4188232421875 10436.7861328125 133.4448699951172 11691.4296875 133.46600341796875 8745.3896484375 133.51425170898438 7996.59521484375 133.53103637695312 7604.72705078125 133.56069946289062 6447.0810546875 146.06016540527344 7544.458984375 146.53411865234375 4865.6884765625 149.95547485351562 4814.91357421875 158.45489501953125 8609.1357421875 158.78907775878906 7262.9541015625 158.79380798339844 15034.6572265625 158.80087280273438 7195.8662109375 158.8060302734375 15511.8330078125 158.8126220703125 8725.8486328125 158.81809997558594 16031.576171875 158.84292602539062 12386.927734375 158.84857177734375 17630.15625 158.85438537597656 14313.5 158.87303161621094 15101.970703125 158.87863159179688 21187.052734375 158.8917999267578 13784.14453125 158.89674377441406 28474.96875 158.92153930664062 21576.79296875 158.9270782470703 34377.94140625 158.9336700439453 20434.216796875 158.9392547607422 35484.3671875 158.94577026367188 23222.9375 158.95132446289062 38691.72265625 158.957763671875 31879.134765625 158.96351623535156 43960.453125 158.96961975097656 42538.97265625 158.9759521484375 40772.96875 158.9817352294922 54318.5390625 158.98780822753906 58665.8125 158.99392700195312 62000.42578125 159.00018310546875 63662.03125 159.00588989257812 88563.484375 159.0122528076172 45115.625 159.0330047607422 10927510.0 159.05447387695312 81002.765625 159.06076049804688 61368.453125 159.06654357910156 73507.6875 159.07272338867188 63942.9609375 159.07876586914062 54886.1328125 159.0849151611328 48729.43359375 159.0908203125 48830.140625 159.09693908691406 43660.921875 159.10321044921875 35138.9765625 159.10897827148438 39191.9296875 159.1153564453125 30248.56640625 159.12106323242188 37005.21484375 159.12753295898438 24690.77734375 159.1332244873047 29547.517578125 159.13958740234375 24384.07421875 159.1454315185547 24228.82421875 159.15176391601562 20773.966796875 159.157470703125 25452.75 159.17007446289062 16588.65625 159.17568969726562 21721.41796875 159.21249389648438 15495.576171875 159.21824645996094 14750.7080078125 159.60791015625 10293.25390625 159.617431640625 7090.96533203125 166.4130401611328 6323.90771484375 173.7870330810547 6060.37646484375 174.05653381347656 52394.95703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677510 PEPMASS=349.120422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677510 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677510 SCANS=890 85.14326477050781 7597.0234375 85.15518951416016 10347.0771484375 88.24435424804688 6195.39501953125 89.7812271118164 6019.64892578125 90.27883911132812 4885.32958984375 91.50086212158203 5561.82568359375 95.55033874511719 6436.01806640625 95.55926513671875 9992.38671875 95.56924438476562 10414.1416015625 95.5748291015625 8449.2109375 95.57807159423828 6802.4501953125 95.58657836914062 14984.2138671875 95.60542297363281 12535.220703125 95.6230697631836 6612.4697265625 95.63648223876953 7864.43994140625 95.65162658691406 5954.564453125 95.66179656982422 9435.1357421875 95.67878723144531 5993.126953125 95.68917846679688 8982.7685546875 95.70006561279297 5619.82861328125 95.71540832519531 6791.3583984375 97.45391845703125 4569.36865234375 120.69628143310547 4966.65283203125 121.77272033691406 5400.8681640625 133.44667053222656 6737.0439453125 133.4810028076172 7911.27880859375 133.49171447753906 8937.1279296875 133.49948120117188 9668.8681640625 133.51364135742188 7281.1630859375 133.52426147460938 7665.9208984375 133.53726196289062 5210.814453125 133.57899475097656 9277.1640625 133.59765625 5339.18310546875 133.62095642089844 6137.2919921875 159.0282745361328 11854.9853515625 166.40545654296875 6664.40185546875 178.09066772460938 4546.02392578125 192.3623504638672 9973.2353515625 198.49603271484375 6884.9404296875 198.54693603515625 9432.89453125 199.32293701171875 9083.7099609375 199.38319396972656 6210.4072265625 199.39944458007812 14131.7470703125 199.41908264160156 9075.2275390625 199.45510864257812 10708.62109375 199.47695922851562 10336.765625 199.510009765625 6769.107421875 199.52256774902344 4924.2685546875 199.55149841308594 10817.4130859375 199.57864379882812 5188.8623046875 199.58985900878906 6296.05615234375 199.63368225097656 9946.3125 199.67225646972656 4837.06201171875 199.71310424804688 6679.166015625 205.4376678466797 7645.64697265625 210.06546020507812 5242.990234375 212.16998291015625 4902.08935546875 245.05096435546875 4701.0 260.00885009765625 9476.421875 271.2589416503906 16954.3515625 273.6088562011719 11095.2373046875 280.1736145019531 5631.67333984375 280.4560546875 4538.17041015625 280.4769287109375 4413.53515625 281.1228942871094 4980.54443359375 283.8643493652344 15300.9130859375 320.251953125 4707.8515625 324.6791076660156 4754.24951171875 329.58135986328125 8322.9189453125 329.73785400390625 6963.328125 329.7768249511719 9126.2197265625 329.9874572753906 5181.08642578125 339.6029968261719 12494.76171875 340.52569580078125 5653.97705078125 340.6270446777344 31356.04296875 340.7214050292969 6296.8857421875 341.78948974609375 4844.4072265625 345.39691162109375 4655.14208984375 354.2987976074219 15812.44921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677511 PEPMASS=174.056442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677511 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677511 SCANS=878 55.865562438964844 7458.234375 55.86857604980469 13287.0380859375 55.87199020385742 9156.1669921875 55.877628326416016 19949.05078125 55.880455017089844 29832.810546875 55.88360595703125 19717.0390625 55.88631057739258 8343.861328125 55.88978576660156 21538.712890625 55.89211654663086 22836.21875 55.895084381103516 32165.109375 55.90081024169922 23208.59765625 55.904457092285156 30506.169921875 55.90776824951172 25304.279296875 55.91006088256836 8649.662109375 55.912105560302734 6938.91796875 55.91484451293945 18427.548828125 55.91742706298828 13011.056640625 55.92051315307617 11516.5615234375 55.92382049560547 12237.7177734375 55.92826843261719 21909.34765625 55.93292236328125 9968.5048828125 55.93656539916992 14923.1728515625 55.94135665893555 26151.521484375 55.945274353027344 9160.84375 55.948402404785156 15175.30859375 55.9537239074707 20215.27734375 55.957740783691406 7208.90087890625 55.960304260253906 6767.3544921875 55.965816497802734 17882.787109375 55.96958923339844 7765.97119140625 55.97789001464844 12252.8359375 55.98103332519531 5342.08984375 55.99015426635742 8183.7802734375 61.6912841796875 5287.5078125 61.931983947753906 5138.47119140625 63.453529357910156 5541.7080078125 67.40301513671875 4846.01806640625 71.77002716064453 16678.658203125 71.77440643310547 14587.095703125 71.78269958496094 10823.005859375 71.78746032714844 15080.57421875 71.79215240478516 20083.96484375 71.8000717163086 20767.869140625 71.8046875 19626.423828125 71.80892181396484 13457.99609375 71.8199462890625 13725.4423828125 71.82814025878906 11061.72265625 71.83393096923828 7188.04833984375 71.84024810791016 15350.0458984375 71.84467315673828 6574.962890625 71.85102844238281 9424.8720703125 71.858642578125 15275.2099609375 71.86869049072266 10517.6640625 71.87676239013672 11035.6376953125 71.8829345703125 5756.54833984375 71.88545989990234 5418.98828125 71.89002990722656 7198.39453125 71.89456176757812 7981.2138671875 71.91197967529297 6581.5361328125 73.8191146850586 5842.9072265625 81.09074401855469 5332.3935546875 85.15736389160156 6232.73193359375 85.16000366210938 6538.2744140625 85.16681671142578 14643.7998046875 85.18006134033203 7521.90087890625 86.4685287475586 5703.86962890625 93.79753875732422 6160.18505859375 94.3267593383789 4768.35986328125 95.5420913696289 6749.25830078125 95.54930114746094 10271.4609375 95.56172180175781 9396.3583984375 95.5702133178711 12394.1611328125 95.57644653320312 18098.80078125 95.58891296386719 14643.3583984375 95.59564971923828 9822.03515625 95.61087799072266 7951.6591796875 95.61897277832031 8612.146484375 95.62959289550781 8411.4267578125 95.64461517333984 11520.4462890625 95.65061950683594 6878.96240234375 95.65704345703125 6384.27099609375 95.68000030517578 9853.564453125 95.70543670654297 5686.0830078125 130.02967834472656 7857.67626953125 131.40655517578125 9555.421875 133.4365692138672 6311.65673828125 133.482177734375 11835.388671875 133.49061584472656 10884.2763671875 133.5019073486328 8092.83740234375 133.53060913085938 12143.5302734375 133.54745483398438 8491.0625 133.56629943847656 7311.21630859375 133.61021423339844 7302.7451171875 146.06109619140625 14039.703125 157.6270751953125 7570.69677734375 158.45033264160156 18788.369140625 158.746337890625 9807.0615234375 158.7515411376953 17737.0625 158.7761993408203 13188.0234375 158.78184509277344 18325.740234375 158.81857299804688 16734.0625 158.82408142089844 22915.89453125 158.84913635253906 24049.0078125 158.85427856445312 24467.49609375 158.86061096191406 23508.001953125 158.8665771484375 26750.337890625 158.87301635742188 20705.716796875 158.8789520263672 23557.84375 158.88465881347656 34974.5859375 158.89125061035156 21892.091796875 158.8969268798828 31957.513671875 158.9029998779297 31274.837890625 158.90933227539062 28476.775390625 158.91502380371094 37275.41015625 158.92129516601562 35706.82421875 158.9271697998047 39448.05078125 158.9334259033203 38316.6484375 158.93951416015625 41838.3984375 158.94525146484375 53347.89453125 158.9517822265625 41068.58203125 158.95742797851562 56693.08203125 158.963623046875 55033.3125 158.97010803222656 51882.60546875 158.9754638671875 84422.34375 158.9820556640625 65858.2578125 158.98776245117188 88518.8359375 158.99388122558594 93068.3046875 159.00030517578125 88709.8671875 159.00579833984375 116523.7265625 159.0128631591797 69823.2421875 159.032958984375 15866197.0 159.05413818359375 118190.484375 159.06085205078125 94469.0546875 159.0664520263672 113871.0390625 159.07272338867188 91764.8046875 159.0789031982422 76595.9609375 159.08465576171875 84963.109375 159.09124755859375 54497.14453125 159.0968475341797 65130.3125 159.10296630859375 61287.41796875 159.1093292236328 47144.53515625 159.11497497558594 57655.2421875 159.1214141845703 40427.96875 159.12728881835938 42721.9921875 159.13336181640625 39885.9140625 159.13941955566406 38698.28125 159.15179443359375 29076.33203125 159.1575164794922 36320.2265625 159.16378784179688 27997.32421875 159.16976928710938 29449.978515625 159.17575073242188 30144.2109375 159.18804931640625 24455.001953125 159.1939697265625 26697.892578125 159.20033264160156 21678.302734375 159.2063751220703 24597.66796875 159.2123565673828 24080.921875 159.21817016601562 21956.115234375 159.22422790527344 23471.20703125 159.26121520996094 13967.447265625 159.2667694091797 20685.552734375 159.2976531982422 12256.392578125 159.30343627929688 16413.5546875 159.3093719482422 15074.9736328125 166.42039489746094 10202.490234375 170.49082946777344 4966.8955078125 173.89361572265625 6142.44677734375 173.9202423095703 5902.978515625 173.9287567138672 8032.9521484375 173.9712371826172 7360.34130859375 173.97772216796875 9120.044921875 173.99159240722656 11874.9970703125 173.99981689453125 10819.7041015625 174.0056915283203 13466.880859375 174.01341247558594 13264.8857421875 174.0210723876953 14613.8515625 174.02610778808594 15740.515625 174.0564422607422 3296243.75 174.08157348632812 17898.990234375 174.08938598632812 15251.68359375 174.09620666503906 13953.83203125 174.10231018066406 15594.03125 174.11598205566406 13069.978515625 174.1437225341797 7041.4775390625 174.1509246826172 8493.77734375 174.19903564453125 5373.08154296875 174.7153778076172 7708.00048828125 174.72496032714844 4731.0654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677512 PEPMASS=349.12027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677512 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677512 SCANS=875 85.16693115234375 14024.5771484375 85.18083953857422 5851.802734375 86.54827117919922 4984.49072265625 86.68299102783203 4415.7724609375 88.24449157714844 6930.83154296875 95.55171966552734 7108.09326171875 95.56555938720703 10918.6162109375 95.57234954833984 13990.9677734375 95.58638000488281 16572.37890625 95.59735107421875 7976.01708984375 95.613525390625 10724.9931640625 95.62559509277344 11350.619140625 95.640869140625 6516.29296875 95.64952850341797 6169.0458984375 95.67181396484375 7199.7177734375 95.67715454101562 12347.2177734375 95.70404815673828 6637.724609375 115.47447204589844 6138.55126953125 120.68529510498047 6395.83837890625 131.4087677001953 10366.423828125 133.44032287597656 6171.97705078125 133.46189880371094 8617.56640625 133.47377014160156 8613.962890625 133.519775390625 4989.6591796875 133.53211975097656 6565.7275390625 133.5426788330078 10150.1708984375 133.56295776367188 9443.5986328125 133.5926513671875 8830.1455078125 133.60272216796875 6657.37451171875 133.6463623046875 5449.79833984375 137.539794921875 4832.12890625 157.63121032714844 8323.2490234375 166.42098999023438 5386.38525390625 174.05528259277344 32723.376953125 180.13388061523438 4664.7041015625 191.10107421875 23147.5859375 191.11715698242188 25572.2734375 191.76939392089844 6084.8359375 192.56353759765625 9303.0595703125 198.5519256591797 6976.57373046875 199.32232666015625 12890.904296875 199.3602752685547 6268.9541015625 199.3785858154297 14184.5 199.42068481445312 8338.4287109375 199.46728515625 14326.3994140625 199.52529907226562 10025.357421875 199.5535125732422 7070.6083984375 199.58123779296875 11211.603515625 199.66262817382812 8517.5419921875 199.6774139404297 4135.76806640625 199.74545288085938 7880.31591796875 201.63902282714844 5177.5029296875 205.4552764892578 6687.44384765625 239.79067993164062 5147.720703125 240.53257751464844 5356.85986328125 260.0224609375 8627.66796875 271.5420227050781 14803.33984375 280.8843078613281 7750.2666015625 281.0079345703125 5896.8515625 283.8638610839844 16963.056640625 321.08935546875 9846.763671875 329.6982116699219 10517.158203125 329.7486572265625 8502.4033203125 329.9041748046875 6227.23974609375 330.5463562011719 5857.8173828125 339.6221618652344 12731.9521484375 340.612548828125 7582.447265625 340.6676025390625 34477.73046875 354.6694030761719 15929.5166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677513 PEPMASS=174.056458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677513 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677513 SCANS=877 52.932861328125 47327.3515625 55.84586715698242 92521.046875 55.84934997558594 126758.1796875 55.85239028930664 250541.078125 55.85441970825195 190317.046875 55.857906341552734 102098.2109375 55.85965347290039 179874.40625 55.865596771240234 254623.375 55.86832046508789 138249.703125 55.87177276611328 292702.03125 55.874786376953125 75808.6328125 55.878929138183594 214037.609375 55.88240432739258 190245.5 55.884910583496094 189568.671875 55.88832473754883 115464.9296875 55.89108657836914 202983.6875 55.894344329833984 157326.453125 55.89844512939453 84574.5234375 55.89988327026367 63465.6171875 55.90357208251953 174764.109375 55.90667724609375 141306.21875 55.909305572509766 149562.84375 55.91280746459961 144310.40625 55.91636657714844 88911.1015625 55.92117691040039 164740.078125 55.92531204223633 117518.1953125 55.929386138916016 85032.71875 55.9330940246582 137833.125 55.93769836425781 87281.5078125 55.94182205200195 87661.3359375 55.94523620605469 105738.71875 55.9534797668457 55986.87109375 55.95743179321289 98545.8359375 55.96677017211914 46813.49609375 55.96955108642578 64229.0703125 55.97825622558594 55239.45703125 55.98224639892578 46193.43359375 67.39412689208984 50227.3984375 68.09994506835938 45407.73046875 68.3188247680664 44899.0390625 70.5475082397461 56181.0390625 71.72651672363281 65498.66015625 71.7366943359375 151064.21875 71.74044799804688 63002.10546875 71.74385833740234 82239.8203125 71.75045013427734 123684.0234375 71.75334930419922 156916.9375 71.75700378417969 156153.21875 71.76222229003906 134236.375 71.77186584472656 65178.38671875 71.77619171142578 112978.5078125 71.78853607177734 170178.703125 71.79483032226562 89784.5234375 71.80057525634766 93933.046875 71.80675506591797 120730.7265625 71.81173706054688 55098.98046875 71.81574249267578 78923.6640625 71.82087707519531 80221.015625 71.8289566040039 65868.25 71.83346557617188 63914.375 71.83674621582031 54670.265625 71.83978271484375 43967.3984375 71.8466567993164 81209.0859375 71.85088348388672 64459.453125 71.85506439208984 80753.34375 71.86174774169922 45997.953125 71.86408233642578 50991.9453125 85.15687561035156 65127.1171875 85.1632308959961 116692.8203125 95.49639892578125 47352.15625 95.50228881835938 57481.53125 95.52510833740234 149612.015625 95.54061126708984 83501.9296875 95.55709075927734 96912.625 95.57734680175781 130191.421875 95.6051254272461 59388.609375 95.62345123291016 105370.9609375 95.63778686523438 64363.77734375 95.65156555175781 74738.1640625 95.66706085205078 49777.171875 97.26974487304688 42728.10546875 106.28623962402344 42088.5859375 131.27200317382812 88081.09375 133.42227172851562 107754.1875 133.43435668945312 77614.453125 133.46644592285156 85216.1015625 133.47702026367188 72749.859375 133.4879608154297 86629.4453125 133.50201416015625 55927.19921875 133.51397705078125 68742.546875 133.5252227783203 62054.30078125 133.572265625 74615.5859375 133.5933074951172 70885.84375 137.98837280273438 53253.58203125 149.09835815429688 50322.59765625 153.24319458007812 46014.1171875 158.4507598876953 65248.390625 158.8486328125 89509.484375 158.8543243408203 122510.671875 158.8856964111328 85223.1640625 158.8907928466797 183728.0 158.89715576171875 82928.1171875 158.90286254882812 146027.328125 158.91549682617188 112776.984375 158.9210205078125 179825.125 158.97592163085938 260678.71875 158.981689453125 369703.59375 158.9881134033203 306642.9375 158.9937744140625 461931.625 159.00003051757812 492149.65625 159.0059356689453 434795.15625 159.01303100585938 297327.375 159.03305053710938 71597040.0 159.05419921875 547915.875 159.060546875 523439.4375 159.07296752929688 339874.375 159.07859802246094 423157.34375 159.0850067138672 299355.40625 159.0908203125 358465.15625 159.09706115722656 226398.984375 159.10299682617188 256126.734375 162.12998962402344 47347.96484375 166.4102325439453 85214.6015625 174.05621337890625 69405.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677514 PEPMASS=349.120453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_methoxy_1H_indole_3_carbaldehyde_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_methoxy_1H_indole_3_carbaldehyde [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=COC1=CC2=C(C=C1)C(=CN2)C=O INCHI=InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3 INCHIAUX=JTEFJNIWWXTBMP-UHFFFAOYSA-N PUBMED=907214.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677514 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677514 SCANS=882 85.15727233886719 8924.2314453125 85.16414642333984 17859.955078125 86.55343627929688 6611.0126953125 87.79039001464844 4775.6845703125 92.1284408569336 4861.044921875 92.84239196777344 4272.14306640625 95.51387023925781 14983.9697265625 95.51785278320312 16034.2646484375 95.52739715576172 11527.9541015625 95.53384399414062 9559.06640625 95.53987884521484 9161.8759765625 95.54989624023438 11630.802734375 95.55607604980469 5710.34130859375 95.55987548828125 5173.97314453125 95.56809997558594 8638.751953125 95.58573913574219 9806.4638671875 95.60136413574219 5793.560546875 95.6146011352539 12354.2509765625 95.6277847290039 5761.4228515625 95.6427230834961 7718.18701171875 101.32157135009766 5203.853515625 119.35922241210938 4518.7421875 133.39878845214844 12441.40234375 133.42515563964844 6415.70556640625 133.4349822998047 5101.51025390625 133.4440155029297 9248.0380859375 133.45034790039062 11127.5556640625 133.4766387939453 6110.015625 133.5133056640625 6869.248046875 141.32737731933594 5452.28759765625 146.60313415527344 5178.39697265625 159.0271453857422 14341.529296875 166.41668701171875 5339.6474609375 176.01441955566406 4510.60400390625 191.03536987304688 7620.537109375 191.07827758789062 9859.3466796875 191.10267639160156 19225.6640625 191.1194610595703 16616.96484375 198.55052185058594 5973.8212890625 199.2554473876953 7488.58349609375 199.27261352539062 9594.59375 199.31690979003906 7643.82421875 199.34140014648438 9657.21875 199.39349365234375 8586.353515625 199.43682861328125 11384.8369140625 199.462890625 7231.359375 199.47349548339844 6726.39501953125 199.51922607421875 7393.1826171875 199.60093688964844 6072.2138671875 205.453369140625 9743.1328125 222.06625366210938 4955.42138671875 240.287353515625 6992.41357421875 247.3787384033203 4998.4873046875 260.0270080566406 10811.251953125 265.6781921386719 4705.6318359375 271.2490539550781 6891.76318359375 271.2752685546875 6857.38525390625 277.8780822753906 5438.98779296875 278.01580810546875 6245.72119140625 279.4980773925781 5723.25732421875 280.62042236328125 6253.29248046875 280.7602233886719 5816.3955078125 283.8635559082031 12071.376953125 329.3673400878906 6406.037109375 329.566650390625 5841.51708984375 329.70751953125 9669.927734375 339.6261291503906 13106.9921875 340.544677734375 6592.60986328125 340.656494140625 34604.84765625 354.28204345703125 8090.048828125 354.3193359375 7844.8349609375 356.29046630859375 4875.32568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677515 PEPMASS=327.065796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677515 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677515 SCANS=586 85.14248657226562 157277.609375 85.15464782714844 82705.9296875 87.31375885009766 61018.203125 87.36273956298828 56316.9453125 87.3681411743164 53331.44140625 89.5822525024414 59538.4453125 96.11761474609375 61579.71875 96.13458251953125 128361.0234375 96.14435577392578 109049.390625 96.15270233154297 107936.578125 96.15778350830078 104464.6796875 96.1632308959961 137754.90625 96.17015075683594 102382.6328125 96.19466400146484 151857.671875 96.2048110961914 98781.9296875 96.21180725097656 88903.953125 96.22820281982422 77307.109375 96.25505828857422 146763.546875 96.2607192993164 50714.9296875 96.28319549560547 91128.1953125 96.30945587158203 98350.5703125 99.22135162353516 52000.8359375 102.7218017578125 60423.66015625 106.87925720214844 54154.18359375 111.40717315673828 70419.453125 111.45669555664062 53335.6953125 134.27024841308594 81063.203125 134.2844696044922 92780.4609375 134.3031005859375 110686.78125 134.3301239013672 77900.9921875 134.33663940429688 72254.578125 134.35113525390625 116424.859375 134.3719940185547 60084.296875 134.4103240966797 127840.9921875 134.45614624023438 89068.1875 156.57662963867188 56340.95703125 159.03286743164062 3323807.25 160.03985595703125 130624.0390625 161.04830932617188 351282.03125 162.01992797851562 190946.109375 166.5876007080078 60816.00390625 173.97201538085938 60562.515625 173.9842529296875 99250.5390625 174.0130615234375 130296.53125 174.02589416503906 160569.390625 174.05630493164062 31078850.0 174.08189392089844 166594.0 174.08935546875 130318.4765625 174.09951782226562 120802.234375 174.10842895507812 136871.484375 174.1167755126953 91328.046875 174.12966918945312 90345.9921875 174.1434326171875 74698.296875 176.03477478027344 124313.265625 176.07180786132812 4255641.5 177.0432586669922 94460.078125 186.05612182617188 169588.828125 192.32937622070312 88781.9765625 198.6167755126953 124013.1484375 199.39547729492188 168823.34375 200.57127380371094 96322.4296875 200.58924865722656 104777.34375 200.6217498779297 153268.734375 200.6695556640625 196055.71875 200.69081115722656 80790.0390625 200.70462036132812 52827.33984375 200.73609924316406 144707.671875 200.7855682373047 171915.765625 200.80528259277344 79005.7421875 200.81959533691406 75791.5703125 200.8542938232422 67200.328125 200.90542602539062 57979.3359375 201.7950897216797 58362.76953125 203.0829315185547 751834.75 230.06797790527344 106611.3359375 232.0854949951172 1460917.125 240.435302734375 56884.4375 245.09361267089844 4542206.5 247.03271484375 368270.40625 247.04412841796875 298100.75 247.05615234375 452704.59375 247.06741333007812 263665.71875 247.1090087890625 58290976.0 247.1500701904297 381063.1875 247.1614227294922 340320.875 248.08038330078125 12148595.0 256.0284118652344 127240.1640625 260.29315185546875 105296.9765625 263.10394287109375 4861485.5 271.21868896484375 128928.8359375 280.8677673339844 69261.734375 281.43145751953125 84874.1875 283.86151123046875 137577.25 312.0424499511719 8160788.0 331.84588623046875 98826.484375 331.9053649902344 63621.1328125 339.9269714355469 60287.6015625 339.9709777832031 123687.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006677516 PEPMASS=655.139038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677516 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677516 SCANS=588 192.33837890625 10290.4169921875 198.61972045898438 6726.13037109375 199.39486694335938 8150.85595703125 200.5641326904297 10346.009765625 200.5867462158203 11231.2109375 200.61468505859375 11456.6103515625 200.64883422851562 7306.3603515625 200.6990509033203 9414.6904296875 200.7490692138672 12187.4580078125 200.77760314941406 7372.2666015625 200.83184814453125 10634.2734375 247.10745239257812 6819.65478515625 250.05809020996094 4940.80908203125 258.2204284667969 5441.17431640625 260.2835998535156 7976.5771484375 265.53973388671875 4954.97900390625 271.22503662109375 16112.5439453125 273.61444091796875 6174.6337890625 280.2276916503906 6719.52783203125 283.7014465332031 5624.6015625 283.86163330078125 14838.9619140625 312.04254150390625 28117.603515625 327.06549072265625 693222.0 331.5196533203125 5620.92578125 331.7325744628906 10516.4384765625 331.8811340332031 7980.30859375 339.9610290527344 12655.5107421875 340.5831604003906 33633.984375 354.2528381347656 16862.365234375 407.02301025390625 76274.984375 482.1750183105469 12022.1357421875 565.1607055664062 8726.396484375 573.8291625976562 22360.482421875 575.1854248046875 23579.412109375 650.1783447265625 8803.77734375 666.3200073242188 19962.98828125 666.4259033203125 5692.46484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677517 PEPMASS=327.065582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677517 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677517 SCANS=575 81.93875885009766 4684.47900390625 82.03343963623047 4374.64794921875 84.71240997314453 4507.2587890625 85.1443862915039 6671.67333984375 85.14930725097656 16815.203125 87.35603332519531 4933.63525390625 87.47320556640625 4942.51318359375 88.26918029785156 5897.841796875 88.40970611572266 4206.17822265625 88.85826110839844 4920.568359375 91.68113708496094 5199.14599609375 96.12613677978516 5394.26318359375 96.14129638671875 6662.36376953125 96.1596450805664 15579.060546875 96.17105102539062 11370.8349609375 96.18028259277344 12272.6376953125 96.20838165283203 10379.751953125 96.2173080444336 11226.7841796875 96.2260971069336 5972.515625 96.23491668701172 9979.2021484375 96.26824951171875 8722.8056640625 96.27511596679688 7019.31640625 96.29474639892578 5502.51416015625 98.35697174072266 4694.51220703125 107.39483642578125 5089.345703125 131.2505645751953 7708.62548828125 132.0411376953125 4763.20849609375 134.29962158203125 7689.56494140625 134.3195343017578 11915.017578125 134.3451385498047 7295.150390625 134.36508178710938 8068.01806640625 134.3738555908203 10222.505859375 134.39108276367188 6297.927734375 134.42628479003906 9421.546875 134.51817321777344 6423.48095703125 152.19052124023438 5019.26025390625 159.0328369140625 399031.90625 160.041259765625 10172.6513671875 161.0479736328125 45294.33984375 162.0200653076172 30030.181640625 162.70790100097656 5525.60205078125 171.3988800048828 5825.07080078125 173.93478393554688 5304.30224609375 173.94952392578125 8741.080078125 173.9616241455078 8703.345703125 173.97036743164062 11488.6796875 173.9837188720703 11907.76171875 173.99807739257812 14623.3994140625 174.01368713378906 14939.89453125 174.01918029785156 20263.685546875 174.0310821533203 18432.599609375 174.0562744140625 3515276.5 174.0880126953125 20096.734375 174.0966339111328 14532.34375 174.1022186279297 14827.291015625 174.10955810546875 12379.548828125 174.11685180664062 10333.3779296875 174.12290954589844 9664.0400390625 174.136474609375 11096.2255859375 174.14425659179688 8666.259765625 174.15467834472656 5188.59912109375 174.1619873046875 5567.1513671875 174.1715545654297 9294.349609375 174.1838836669922 5989.66943359375 174.1927947998047 4519.54638671875 175.05992126464844 24941.767578125 176.03494262695312 20664.5078125 176.07180786132812 515382.375 177.04322814941406 10461.6767578125 182.92405700683594 4991.224609375 186.05575561523438 26910.33984375 188.06019592285156 5018.25146484375 191.00064086914062 8394.5595703125 191.03627014160156 10925.314453125 191.10958862304688 58154.984375 191.17359924316406 9112.9306640625 191.218017578125 4567.98193359375 191.25021362304688 7215.66357421875 191.26341247558594 5084.8408203125 192.0666961669922 6979.29150390625 192.3304443359375 11654.064453125 198.6024169921875 7403.0625 198.7156219482422 4371.6513671875 199.39208984375 9626.796875 200.60202026367188 10911.384765625 200.61431884765625 10517.787109375 200.6348876953125 7100.88037109375 200.64187622070312 5108.408203125 200.68113708496094 9831.32421875 200.69866943359375 8351.427734375 200.7168426513672 11793.203125 200.74656677246094 7367.64306640625 200.7623291015625 9597.78125 200.82740783691406 10306.16015625 200.89422607421875 8646.662109375 200.9086456298828 6312.41064453125 203.08290100097656 84243.4296875 205.63560485839844 7993.212890625 230.06976318359375 20873.537109375 232.08547973632812 200770.296875 239.99440002441406 7313.173828125 242.76025390625 5445.29150390625 244.30548095703125 4790.57666015625 244.31935119628906 4678.9482421875 245.09368896484375 505666.90625 246.76303100585938 13801.736328125 246.7733154296875 7219.0234375 246.90362548828125 21363.1328125 246.9146270751953 12565.1572265625 247.00933837890625 36075.77734375 247.02041625976562 27147.328125 247.0443878173828 44191.91015625 247.05581665039062 36282.3828125 247.06785583496094 46064.6171875 247.0789794921875 19976.37109375 247.10897827148438 6776689.0 247.14967346191406 35027.140625 247.161865234375 53093.61328125 247.173095703125 39590.390625 247.2206268310547 31099.6640625 247.2318115234375 22331.11328125 247.3029022216797 20768.009765625 247.31373596191406 12067.1298828125 247.39727783203125 13214.9951171875 247.40762329101562 8551.2744140625 247.78305053710938 5617.37841796875 247.93856811523438 5823.15869140625 248.0803680419922 1415127.0 248.11341857910156 78712.65625 249.08473205566406 14552.19140625 256.0289611816406 17883.982421875 260.257080078125 9765.83984375 261.0882263183594 6317.642578125 263.10394287109375 583206.75 264.10614013671875 7943.6884765625 269.4508056640625 4214.25830078125 271.2142639160156 13412.7041015625 278.2747802734375 4887.306640625 279.5876159667969 7353.166015625 280.09014892578125 6458.431640625 283.86334228515625 18287.080078125 308.5897521972656 5325.71337890625 312.0423583984375 1156721.875 313.0458679199219 13882.88671875 328.0686340332031 35199.81640625 331.5816345214844 8894.24609375 331.7510681152344 10907.8759765625 331.9896240234375 6535.017578125 339.9272766113281 11820.2939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677518 PEPMASS=655.139343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677518 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677518 SCANS=581 170.867919921875 5107.76904296875 192.34088134765625 10450.671875 199.38734436035156 11287.1201171875 200.6758575439453 10885.9267578125 200.6934051513672 8003.962890625 200.7218475341797 8270.23046875 200.73780822753906 4565.2548828125 200.76266479492188 12263.984375 200.8017120361328 7896.9931640625 200.8310546875 7278.02392578125 200.86447143554688 8324.037109375 200.91119384765625 8416.7587890625 201.489013671875 5190.37109375 205.652587890625 8569.4052734375 244.1205596923828 4444.115234375 260.2804870605469 7641.5361328125 271.228271484375 14462.6904296875 277.7633972167969 6747.1025390625 278.8043518066406 5417.35693359375 279.84552001953125 6799.58837890625 279.95513916015625 4652.35693359375 280.1739196777344 5122.89501953125 280.8325500488281 4941.6259765625 281.7407531738281 5579.462890625 283.0255432128906 5401.09912109375 283.8620300292969 15476.6826171875 312.04254150390625 27069.197265625 327.0653076171875 649561.875 331.8625793457031 4949.55126953125 339.9591979980469 12112.1572265625 340.45941162109375 8738.525390625 340.57342529296875 23655.4609375 340.5864562988281 23135.033203125 340.6308288574219 8719.423828125 354.25689697265625 15003.5869140625 407.0223388671875 76929.3984375 410.8587646484375 6796.69091796875 420.233154296875 5586.43701171875 462.7255859375 7090.46875 482.190673828125 12384.9638671875 555.0123291015625 4657.73291015625 565.1566772460938 7630.54443359375 573.8401489257812 18708.59765625 575.1852416992188 19901.712890625 650.5225830078125 6509.56787109375 666.321533203125 22925.18359375 666.434814453125 6445.44970703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677519 PEPMASS=677.119507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677519 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677519 SCANS=622 175.6687774658203 4355.1640625 191.06097412109375 6288.654296875 191.07887268066406 11576.7958984375 191.09994506835938 23588.87890625 191.11903381347656 21121.00390625 191.13267517089844 15215.6142578125 191.1595458984375 5486.54443359375 191.2097625732422 6501.7646484375 192.33578491210938 7026.267578125 198.60693359375 8104.96728515625 199.38465881347656 8944.306640625 200.69749450683594 6386.62158203125 200.71766662597656 10601.05078125 200.74618530273438 10133.5966796875 200.76820373535156 6262.1298828125 200.79110717773438 10480.537109375 200.86148071289062 12274.5078125 200.9051971435547 5953.0419921875 200.94496154785156 9742.8798828125 201.0261688232422 5372.349609375 205.64727783203125 7133.3623046875 214.301025390625 5594.01025390625 215.44338989257812 5058.30224609375 236.2400665283203 4778.70068359375 240.253662109375 5203.853515625 245.08433532714844 4773.8857421875 247.09912109375 5024.126953125 248.20663452148438 5375.9326171875 249.9213104248047 5603.07568359375 260.2754211425781 10770.02734375 271.2251281738281 15915.158203125 277.8014831542969 5980.0673828125 278.0367431640625 5283.16015625 283.5708312988281 4967.9150390625 283.8630676269531 15899.869140625 285.7803039550781 5582.8525390625 327.0662536621094 21477.01171875 330.18133544921875 5407.03125 331.74774169921875 7207.24072265625 331.9283142089844 8509.12109375 339.9511413574219 12236.6435546875 340.5735168457031 28717.9375 354.25390625 17687.5859375 385.8233947753906 4655.3310546875 410.8466796875 7847.4501953125 482.17803955078125 15260.056640625 573.3108520507812 4777.94970703125 573.822509765625 15832.328125 604.4956665039062 4553.15380859375 650.5342407226562 6781.890625 651.0811767578125 5294.78076171875 666.2975463867188 23870.28515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677520 PEPMASS=327.065826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677520 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677520 SCANS=575 85.1446533203125 14884.99609375 85.1583480834961 4576.6640625 96.26002502441406 10778.5517578125 96.28092193603516 11370.2236328125 96.28782653808594 11803.767578125 96.29389190673828 7218.6376953125 96.30255126953125 8840.5029296875 96.31009674072266 10161.2705078125 96.31553649902344 8959.7900390625 96.3315200805664 5241.83203125 96.33976745605469 9713.7724609375 96.34998321533203 5874.94287109375 96.37046813964844 7246.72265625 96.38227844238281 9317.876953125 96.4277114868164 6683.42041015625 96.45356750488281 6359.02099609375 131.36138916015625 5691.63232421875 134.4263458251953 5672.99560546875 134.4600830078125 6722.56787109375 134.47377014160156 8297.12890625 134.48379516601562 8175.16943359375 134.49928283691406 9959.6533203125 134.5338592529297 5745.46484375 134.54515075683594 7572.17529296875 134.55934143066406 7180.39501953125 134.57339477539062 9422.033203125 134.6153564453125 11727.4521484375 134.7113800048828 4355.86962890625 134.71774291992188 4501.662109375 137.66017150878906 6435.5908203125 159.03285217285156 292749.53125 161.04835510253906 30555.408203125 162.01914978027344 24045.4140625 173.96197509765625 5730.28271484375 173.97018432617188 8015.96142578125 173.97923278808594 5536.39111328125 173.99127197265625 8513.5087890625 173.99923706054688 8094.2578125 174.01170349121094 15001.947265625 174.0203399658203 11335.8994140625 174.03057861328125 13338.9482421875 174.05628967285156 2792076.75 174.08767700195312 15251.23046875 174.0955810546875 11897.3154296875 174.1078338623047 10110.0185546875 174.11598205566406 10258.1904296875 174.12840270996094 9819.48828125 174.13717651367188 6105.1396484375 174.1441192626953 6157.73583984375 174.72061157226562 6253.021484375 176.03533935546875 9709.0361328125 176.07180786132812 383887.625 179.5684051513672 6461.77587890625 186.0559539794922 20313.298828125 188.20098876953125 5589.22998046875 198.60589599609375 9155.1669921875 199.38516235351562 10579.0205078125 200.3172607421875 5383.064453125 200.86822509765625 10542.1962890625 200.90562438964844 11458.5537109375 200.93492126464844 5596.36474609375 200.9679718017578 10816.224609375 200.9884490966797 9579.0029296875 201.03421020507812 14363.9267578125 201.11575317382812 11893.4853515625 201.2060089111328 5257.77783203125 203.08282470703125 70745.28125 205.6400146484375 6183.70751953125 208.24801635742188 5486.3291015625 230.06842041015625 10794.0341796875 232.0852508544922 132240.9375 245.09364318847656 413365.5 247.0680694580078 35861.09765625 247.07980346679688 21211.125 247.10899353027344 5360598.5 247.14964294433594 25139.337890625 247.16168212890625 41469.44921875 247.1734619140625 34013.2578125 247.18505859375 24744.216796875 247.19683837890625 31406.330078125 247.2442169189453 21319.42578125 247.25540161132812 17150.84375 247.30299377441406 14774.736328125 247.31394958496094 9389.9931640625 248.08035278320312 1086103.25 248.1147918701172 18458.099609375 255.97520446777344 4206.9931640625 256.0289306640625 14142.1201171875 260.2615966796875 9759.9482421875 263.1038818359375 423438.84375 271.4365234375 6544.96142578125 273.610107421875 7549.4990234375 280.0391845703125 5571.40625 283.8645935058594 13601.8359375 312.0423889160156 1051325.25 332.03106689453125 6625.94677734375 332.2047424316406 6718.7587890625 332.3428955078125 8045.482421875 339.9376220703125 12482.251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677521 PEPMASS=655.138977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677521 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677521 SCANS=583 173.5121612548828 5157.2841796875 198.61041259765625 8072.29052734375 199.38406372070312 10594.216796875 200.8459014892578 6167.8642578125 200.895751953125 10430.900390625 200.9344024658203 9453.25390625 200.9807891845703 8872.615234375 201.02162170410156 5932.3759765625 201.06704711914062 9864.6015625 201.09811401367188 5021.2724609375 201.11968994140625 6824.04541015625 205.64047241210938 5768.62841796875 232.06329345703125 4853.95068359375 240.9394073486328 5035.57177734375 260.2648620605469 11532.4736328125 271.476318359375 8018.85302734375 279.82098388671875 6528.2724609375 280.33587646484375 5507.6494140625 280.3669128417969 5768.46923828125 283.8611755371094 14941.1181640625 312.0426330566406 35595.8515625 327.0653991699219 662091.875 332.2394714355469 6220.95263671875 339.93975830078125 12726.1005859375 340.5538330078125 5815.94677734375 340.6122131347656 32140.421875 348.9425048828125 4306.00537109375 348.970703125 5191.33251953125 354.0423583984375 5360.4326171875 354.08123779296875 5238.1318359375 354.1082458496094 5837.3779296875 407.0230407714844 73251.1875 474.94464111328125 9231.7744140625 481.95196533203125 7856.4345703125 482.00372314453125 7533.5751953125 491.9546813964844 5308.9560546875 574.3404541015625 13598.69140625 575.180419921875 29174.8671875 651.217041015625 7925.91064453125 666.2763061523438 21966.146484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677522 PEPMASS=677.116211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_6_sulfoxy_melatonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=6_sulfoxy_melatonin [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O INCHI=InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19) INCHIAUX=QQEILXDLZRLTME-UHFFFAOYSA-N PUBMED=65096.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677522 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677522 SCANS=616 191.0639190673828 6088.35888671875 191.0971221923828 16821.017578125 191.11282348632812 17539.060546875 191.12637329101562 17578.94140625 191.14590454101562 12326.6103515625 192.49639892578125 8896.572265625 198.6129913330078 7916.03466796875 199.3880615234375 12227.01171875 199.46788024902344 4894.81640625 200.81158447265625 6084.29052734375 200.83358764648438 14417.3564453125 200.87217712402344 7667.09423828125 200.93267822265625 10926.2119140625 200.95504760742188 7374.70361328125 200.99842834472656 10772.8642578125 201.0179901123047 5120.34521484375 201.08262634277344 11834.7861328125 201.125732421875 5436.0234375 205.64524841308594 7470.3740234375 260.2727966308594 8495.4453125 271.45416259765625 14275.1787109375 283.8633728027344 17254.80859375 327.0643005371094 34297.00390625 331.96929931640625 6787.87060546875 332.1500244140625 6952.7548828125 332.2774353027344 5323.27392578125 339.9461364746094 11470.0654296875 340.45794677734375 7591.20556640625 340.5562438964844 16664.640625 340.5950622558594 22584.52734375 348.9316101074219 9386.751953125 354.5476989746094 15973.134765625 366.9994201660156 4623.80029296875 411.1902770996094 6157.21923828125 462.7061462402344 10043.103515625 472.39154052734375 5770.2021484375 474.9422302246094 11237.8203125 482.5806884765625 11859.3740234375 574.312744140625 20176.580078125 638.5795288085938 5202.37451171875 650.9690551757812 7660.73779296875 666.2965087890625 25051.6328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677523 PEPMASS=263.128906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677523 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677523 SCANS=967 64.39923095703125 4741.79052734375 69.27727508544922 5801.44580078125 69.38072967529297 5032.6845703125 70.27732849121094 4681.34423828125 72.21820831298828 6041.49853515625 72.22158813476562 15978.767578125 72.22638702392578 8046.24853515625 72.23925018310547 25693.10546875 72.2455825805664 10230.9404296875 72.2489242553711 9306.1708984375 72.25187683105469 13281.0341796875 72.2563705444336 15158.626953125 72.25940704345703 12569.759765625 72.27117156982422 9836.1533203125 72.27641296386719 12315.8662109375 72.28397369384766 8879.7685546875 72.28779602050781 11983.77734375 72.29509735107422 12250.4482421875 72.29839324951172 7577.35693359375 72.30253601074219 11077.1005859375 72.31245422363281 9405.8203125 72.32059478759766 9167.0830078125 72.32617950439453 5852.7001953125 72.32977294921875 5653.4267578125 72.33521270751953 6278.6181640625 72.33872985839844 8631.68359375 85.04337310791016 5258.79443359375 85.2223129272461 11707.41796875 85.23468017578125 8982.0712890625 88.19452667236328 6473.57568359375 96.14307403564453 5848.8564453125 96.15338134765625 5115.89501953125 96.16022491455078 5965.72509765625 96.17047882080078 20742.8828125 96.1895980834961 13675.908203125 96.19712829589844 9886.609375 96.21211242675781 6154.37158203125 96.21808624267578 8946.18359375 96.2293701171875 10447.5419921875 96.24482727050781 8606.0380859375 96.26225280761719 6903.38623046875 96.26888275146484 5900.14794921875 96.27914428710938 4539.78857421875 96.28955078125 10409.2890625 131.61119079589844 5323.91650390625 131.85252380371094 4650.30322265625 134.31771850585938 9857.3330078125 134.3292999267578 5959.34423828125 134.34117126464844 12126.35546875 134.35621643066406 8369.7841796875 134.3784942626953 6234.86572265625 134.3865203857422 8334.62890625 134.40931701660156 10518.404296875 134.46177673339844 7071.42822265625 137.3779296875 7588.453125 144.9817657470703 5988.54248046875 145.35597229003906 5057.27392578125 151.0377197265625 5738.9033203125 151.07655334472656 9099.42578125 153.09188842773438 15204.6259765625 175.8515625 4575.2314453125 184.88877868652344 5968.50927734375 192.365966796875 7534.07421875 198.4371337890625 9493.2978515625 199.1929931640625 9161.1943359375 200.61083984375 5366.70556640625 200.62786865234375 14109.02734375 200.64694213867188 16392.861328125 200.67092895507812 5316.95166015625 200.70742797851562 12728.4296875 200.73475646972656 13206.1943359375 200.7522430419922 10216.25 200.79608154296875 13599.189453125 200.8856964111328 10299.6669921875 200.96788024902344 5358.541015625 201.1645965576172 4285.31640625 205.21815490722656 7572.61572265625 210.9751434326172 5241.9169921875 219.1397247314453 7778.388671875 259.7317810058594 12601.8193359375 271.26123046875 6566.9150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677524 PEPMASS=527.265442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677524 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677524 SCANS=893 137.38870239257812 12269.1142578125 139.07566833496094 30839.13671875 151.07640075683594 75009.4140625 152.04812622070312 16627.849609375 152.08450317382812 15033.56640625 152.1387481689453 9637.34765625 153.0919952392578 196628.78125 156.11874389648438 7924.173828125 158.54359436035156 9044.6787109375 161.09844970703125 14903.1123046875 168.9956817626953 10376.9375 199.19244384765625 17771.728515625 200.61663818359375 15948.5634765625 200.6367645263672 20161.890625 200.6466522216797 20968.44921875 200.67813110351562 22225.671875 200.7003936767578 21867.333984375 200.717041015625 13842.3447265625 200.75816345214844 18112.419921875 200.8029327392578 24120.865234375 200.84104919433594 18080.955078125 200.8887481689453 17239.61328125 200.92706298828125 9219.662109375 200.96966552734375 11556.3095703125 201.05177307128906 11169.2060546875 201.12881469726562 60218.23046875 203.1068878173828 12280.6904296875 204.1154327392578 53014.57421875 205.23568725585938 16754.515625 214.00643920898438 9228.6083984375 219.1390380859375 255903.71875 228.05471801757812 10526.61328125 249.831787109375 9589.4658203125 259.75128173828125 19772.712890625 261.9027404785156 9440.96484375 263.0714416503906 19592.263671875 263.1288146972656 2890620.75 267.2538757324219 10005.2333984375 267.2751770019531 8341.166015625 271.26007080078125 18266.482421875 271.31427001953125 11704.02734375 278.4497985839844 14065.1748046875 280.3424072265625 10772.8046875 280.8439025878906 9619.2919921875 283.8624267578125 32837.80078125 313.5526123046875 9712.32421875 331.8336486816406 9963.06640625 339.2686767578125 26767.533203125 340.8703918457031 14892.537109375 340.9176940917969 60644.75390625 354.30389404296875 19974.61328125 367.69720458984375 10672.19140625 461.7820739746094 15732.01953125 464.0057678222656 8803.8271484375 476.2550354003906 10606.76171875 482.2192687988281 11327.431640625 482.2570495605469 12530.6865234375 491.0242614746094 9633.623046875 530.3143310546875 9490.529296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677525 PEPMASS=549.247314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677525 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677525 SCANS=898 162.03318786621094 4588.84716796875 166.23306274414062 7236.66552734375 178.1001434326172 18235.953125 192.36123657226562 9847.4111328125 198.43560791015625 8652.11328125 199.19256591796875 11553.447265625 200.641845703125 12319.2294921875 200.67588806152344 11179.23828125 200.70684814453125 7065.4931640625 200.7582550048828 10698.931640625 200.78488159179688 7166.064453125 200.80889892578125 11093.8701171875 200.8462677001953 6703.2021484375 200.8887481689453 11654.33984375 200.9746551513672 8761.869140625 201.1283416748047 35281.6953125 203.10745239257812 12311.451171875 204.11541748046875 31947.107421875 205.2249298095703 7410.0283203125 208.9910430908203 5425.31103515625 214.32669067382812 5574.46728515625 218.13052368164062 8661.072265625 219.13876342773438 147819.875 241.1209716796875 26709.376953125 244.11154174804688 5910.6396484375 249.8140869140625 4928.67138671875 259.73919677734375 9657.8779296875 263.1286926269531 277570.125 267.09991455078125 173640.921875 271.260498046875 12135.2568359375 273.6066589355469 9403.31640625 280.0328063964844 6115.94873046875 281.9492492675781 6785.43798828125 283.8622131347656 14435.857421875 285.11065673828125 399483.90625 331.76531982421875 5166.64892578125 331.8287658691406 9401.0419921875 331.9674072265625 6476.931640625 339.2503356933594 16599.775390625 340.8672180175781 36667.875 354.2987060546875 16564.068359375 384.6837158203125 5743.283203125 438.2020263671875 11576.58203125 461.7539367675781 7302.19921875 482.2380676269531 15317.83984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677526 PEPMASS=263.128967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677526 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677526 SCANS=871 67.94294738769531 5424.54052734375 71.14136505126953 4779.91748046875 72.19511413574219 4115.87060546875 72.197265625 4395.04296875 72.20589447021484 9275.0302734375 72.21111297607422 10362.77734375 72.21527862548828 9144.5283203125 72.22712707519531 18650.236328125 72.23689270019531 9691.4033203125 72.24488830566406 15799.2177734375 72.24895477294922 11266.0625 72.25662994384766 12824.4853515625 72.26107025146484 8081.3623046875 72.26433563232422 15534.73046875 72.27346801757812 7005.189453125 72.27635955810547 5671.5009765625 72.28165435791016 14342.845703125 72.2918930053711 5719.80224609375 72.29637908935547 10176.7470703125 72.29843139648438 9394.951171875 72.30722045898438 6208.07373046875 72.31449127197266 10039.283203125 72.32368469238281 5282.251953125 72.3283920288086 5849.36328125 72.34950256347656 7192.0458984375 80.8481216430664 4810.60595703125 85.21804809570312 5675.89697265625 85.2278060913086 7394.34619140625 85.23155975341797 13458.24609375 85.23674011230469 5526.5009765625 87.23968505859375 4795.2861328125 88.19221496582031 6078.4248046875 95.54460906982422 4619.86474609375 96.14598846435547 6719.1689453125 96.15015411376953 5458.87939453125 96.1554946899414 12412.703125 96.160888671875 13905.9462890625 96.17264556884766 6600.609375 96.18148803710938 10903.365234375 96.1929702758789 7428.6533203125 96.20604705810547 5254.43408203125 96.21053314208984 13709.560546875 96.2376708984375 11619.1298828125 96.24848175048828 4880.9697265625 96.26103973388672 5250.35107421875 96.27664947509766 7493.9755859375 96.32847595214844 5698.0693359375 97.43389129638672 4584.3388671875 102.64898681640625 4539.4453125 113.8305892944336 4431.65673828125 131.27078247070312 11491.2802734375 134.2552032470703 7326.87939453125 134.28724670410156 7587.4521484375 134.29917907714844 11602.1865234375 134.31541442871094 5842.31591796875 134.3319549560547 5562.68798828125 134.35101318359375 8712.5078125 134.36207580566406 6439.15185546875 134.36904907226562 5690.5908203125 134.3754425048828 8536.86328125 134.38812255859375 7763.0810546875 134.3937225341797 6743.8466796875 137.52110290527344 4640.57421875 148.99578857421875 4967.47314453125 152.08456420898438 18735.734375 157.46554565429688 7652.51025390625 166.23190307617188 5640.6865234375 183.4490203857422 4894.095703125 186.10528564453125 6621.8154296875 191.75845336914062 5501.27001953125 192.3631134033203 7381.91259765625 199.19091796875 12042.2802734375 200.59896850585938 13089.048828125 200.63902282714844 5643.13330078125 200.6785125732422 9705.240234375 200.6920623779297 13623.787109375 200.71961975097656 10040.970703125 200.7591552734375 10969.7119140625 200.78172302246094 6811.8994140625 200.8401641845703 11159.8369140625 200.8534698486328 9072.58203125 200.92416381835938 7487.57373046875 201.00741577148438 7390.912109375 201.1285858154297 53247.5390625 202.5199737548828 5527.67919921875 204.115478515625 63700.8515625 205.21304321289062 7093.044921875 205.22479248046875 4988.97314453125 219.1390380859375 146573.1875 242.49993896484375 5729.94677734375 245.11878967285156 17536.267578125 259.7200012207031 5846.57080078125 259.7438659667969 8124.58251953125 271.2606201171875 15689.18359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677527 PEPMASS=527.265076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677527 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677527 SCANS=906 139.07638549804688 26529.7734375 142.67648315429688 9792.275390625 151.0764617919922 73042.09375 152.08413696289062 17505.994140625 153.09205627441406 189921.921875 157.4664306640625 13421.8525390625 161.09902954101562 9530.6357421875 182.18980407714844 7766.435546875 192.36289978027344 16561.8125 198.42803955078125 10936.0625 198.89703369140625 8648.2431640625 199.18772888183594 19395.107421875 200.61764526367188 14205.8828125 200.6530303955078 16122.54296875 200.67990112304688 16294.220703125 200.70062255859375 9978.876953125 200.73927307128906 24068.630859375 200.80516052246094 21049.70703125 200.83120727539062 14952.1728515625 200.8874053955078 22044.4921875 201.12803649902344 53559.8515625 204.11566162109375 63470.33203125 205.21640014648438 13096.763671875 219.13890075683594 268020.8125 259.7247619628906 20004.5 261.1341552734375 8365.69140625 263.07427978515625 10572.9248046875 263.0841369628906 12204.4658203125 263.1287536621094 2778178.75 263.1765441894531 12460.2529296875 263.18768310546875 20093.568359375 271.26129150390625 24508.46484375 277.9171447753906 9698.5595703125 280.0948791503906 7819.7041015625 280.4905090332031 12989.2158203125 280.75457763671875 10376.7587890625 281.6453857421875 9100.2451171875 283.8643798828125 29166.212890625 331.6518249511719 8852.9580078125 331.83056640625 13597.9189453125 331.9673767089844 11111.94921875 339.2374267578125 22577.248046875 340.830078125 13896.046875 340.8778991699219 10765.91796875 340.9429016113281 55352.828125 354.29913330078125 22748.068359375 372.19940185546875 9218.859375 403.56494140625 8498.66796875 409.6073913574219 8117.81103515625 410.90350341796875 12253.3896484375 461.7334899902344 13390.1787109375 471.5243835449219 9314.451171875 482.2413024902344 21266.544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677528 PEPMASS=549.246887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677528 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677528 SCANS=909 157.4653778076172 6805.5380859375 161.89065551757812 4378.1123046875 166.23504638671875 7077.6748046875 185.67311096191406 4540.24072265625 192.3612518310547 7537.80859375 198.4286346435547 10492.005859375 198.7156219482422 5238.7490234375 199.19046020507812 10291.1025390625 200.64401245117188 8359.802734375 200.66751098632812 6841.98974609375 200.70114135742188 11498.4306640625 200.72869873046875 10570.09375 200.746337890625 9239.20703125 200.79031372070312 7466.24560546875 200.80801391601562 9142.216796875 200.82720947265625 9550.552734375 200.88937377929688 8921.5458984375 200.9135284423828 9108.79296875 200.95404052734375 6356.12890625 201.05612182617188 5166.3505859375 201.12840270996094 13194.859375 203.10833740234375 8672.783203125 204.11553955078125 14793.4384765625 205.2289581298828 6973.60595703125 209.11178588867188 5219.88623046875 213.08807373046875 4963.318359375 219.13900756835938 62953.125 241.1204071044922 9155.2685546875 250.5088653564453 5070.88671875 252.8376007080078 5065.16748046875 259.74139404296875 14296.837890625 259.8011474609375 6465.4248046875 263.1286926269531 113362.21875 267.0998840332031 95386.6640625 267.26904296875 4937.69384765625 271.2587890625 17522.642578125 279.6387023925781 8530.16015625 283.8633117675781 14096.8828125 285.1106262207031 173451.546875 331.6044616699219 5462.39892578125 331.8102722167969 6456.9248046875 331.9278869628906 6205.15087890625 339.2550354003906 12201.056640625 340.8450927734375 6054.701171875 340.9507751464844 34493.828125 354.2991027832031 17284.37890625 410.899658203125 6369.30712890625 438.2010192871094 7488.8896484375 447.60809326171875 5349.3876953125 461.7725524902344 8514.6923828125 482.2431945800781 11678.568359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677529 PEPMASS=263.128571 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677529 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677529 SCANS=890 66.55706787109375 4948.990234375 69.58670806884766 4970.9072265625 72.24221801757812 5883.83251953125 72.2573471069336 18550.478515625 72.27511596679688 32860.03125 72.28392791748047 8618.4033203125 72.28768920898438 10250.9765625 72.29179382324219 9274.9140625 72.29481506347656 11015.3564453125 72.30009460449219 8317.8857421875 72.31074523925781 11679.26953125 72.31864166259766 8485.216796875 72.32247924804688 4902.73828125 72.32616424560547 9584.8818359375 72.33210754394531 6680.28662109375 72.34335327148438 7057.94482421875 72.35047149658203 8488.2177734375 72.36795806884766 6233.34033203125 72.37271118164062 5975.32470703125 72.37804412841797 5567.81201171875 82.1002426147461 4693.5224609375 85.21143341064453 8040.68701171875 85.22457122802734 12517.4755859375 88.92388916015625 5092.8984375 95.25759887695312 5083.99462890625 95.26248931884766 4121.4501953125 96.19227600097656 9482.00390625 96.19525909423828 7132.5478515625 96.22039031982422 18250.875 96.23955535888672 7061.59375 96.24576568603516 9445.0478515625 96.27346801757812 9299.5732421875 96.27879333496094 8208.9794921875 96.29222869873047 7675.8818359375 96.29752349853516 6201.44580078125 96.30655670166016 10594.6767578125 96.31974792480469 5015.669921875 96.32426452636719 4700.08984375 96.36129760742188 5442.54931640625 110.27861785888672 5263.90576171875 111.04512786865234 7188.29296875 113.06147003173828 7108.1318359375 125.06095123291016 18306.224609375 131.27108764648438 9067.5322265625 133.671630859375 6281.97314453125 134.3877410888672 13123.17578125 134.4134063720703 6996.17822265625 134.425048828125 11992.126953125 134.4541778564453 8453.8203125 134.47747802734375 7072.95068359375 136.412109375 5155.5224609375 137.38157653808594 4808.4755859375 138.28955078125 6024.35791015625 139.0764923095703 22569.224609375 151.07672119140625 41345.55078125 153.09230041503906 72518.8515625 157.46575927734375 6165.46728515625 174.51092529296875 5902.90380859375 174.62486267089844 4984.3955078125 198.4211883544922 8739.017578125 199.18838500976562 12281.0986328125 199.79684448242188 5691.947265625 200.73336791992188 13849.251953125 200.7512969970703 8499.2705078125 200.76353454589844 6020.84228515625 200.81063842773438 12964.6142578125 200.83843994140625 4882.5947265625 200.8987579345703 10831.8935546875 200.9230499267578 4333.6494140625 200.937744140625 9411.548828125 200.98167419433594 5989.970703125 205.21876525878906 8262.6328125 208.72830200195312 5431.3369140625 219.13877868652344 42449.72265625 219.70799255371094 4658.97216796875 220.82095336914062 4990.60107421875 229.66310119628906 5583.29296875 259.73260498046875 10513.76171875 271.2597961425781 16876.890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677530 PEPMASS=527.265503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677530 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677530 SCANS=896 135.35377502441406 11838.806640625 137.37442016601562 21617.923828125 139.0760955810547 32861.109375 142.17764282226562 11967.302734375 151.0765380859375 122490.390625 153.09205627441406 240064.515625 161.09642028808594 11603.4541015625 166.2212677001953 19613.740234375 186.52084350585938 13829.9638671875 192.3616180419922 14297.0361328125 198.4197540283203 20232.21484375 199.18833923339844 25481.7734375 200.65859985351562 29597.861328125 200.69338989257812 25192.62890625 200.72088623046875 15166.87109375 200.74673461914062 28229.419921875 200.811767578125 17725.537109375 200.83860778808594 30786.275390625 200.85543823242188 16169.6708984375 200.8971710205078 19172.05078125 200.92213439941406 23821.021484375 201.12855529785156 80950.3125 203.10809326171875 30497.853515625 204.11488342285156 93409.6328125 205.21243286132812 24021.154296875 219.13893127441406 343397.0 235.6785125732422 13891.2138671875 241.45872497558594 12223.88671875 259.7212219238281 26620.509765625 263.0613098144531 15096.0712890625 263.071533203125 27534.814453125 263.12872314453125 3826383.75 263.2127380371094 29314.861328125 271.2712097167969 31140.779296875 279.3471374511719 13396.333984375 280.2715759277344 11218.67578125 283.86181640625 41933.19921875 297.2557067871094 12436.7119140625 331.7790222167969 13987.4873046875 331.9615783691406 12758.583984375 339.2276611328125 32225.50390625 340.8258972167969 20578.03125 340.87091064453125 82244.2890625 341.2078857421875 15101.4638671875 342.6259460449219 13121.50390625 354.311767578125 30657.5859375 354.3471374511719 14464.978515625 384.67724609375 15722.314453125 437.9211730957031 13389.5703125 461.7296447753906 21247.216796875 482.2581481933594 27965.923828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677531 PEPMASS=263.129425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677531 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677531 SCANS=943 71.0142593383789 247528.03125 72.03845977783203 20833.9375 72.04305267333984 18866.88671875 72.05256652832031 18785.515625 72.0558853149414 39581.55859375 72.06077575683594 28937.150390625 72.0663070678711 28640.044921875 72.07279205322266 11217.248046875 72.07550048828125 12438.107421875 72.08026885986328 13462.4892578125 72.08629608154297 22020.251953125 72.0918960571289 25698.859375 72.10481262207031 15118.060546875 72.11083221435547 17008.349609375 72.11310577392578 16734.603515625 72.118408203125 10566.9345703125 72.12295532226562 17716.787109375 72.12591552734375 17788.517578125 72.13105773925781 11590.9697265625 72.1405258178711 17981.4765625 72.1439208984375 11269.1318359375 73.0399169921875 6832.29296875 75.13927459716797 9447.9482421875 75.76179504394531 9055.0029296875 79.2568130493164 8379.5029296875 81.034912109375 21131.583984375 81.0712890625 18227.2890625 83.05049133300781 38072.33984375 85.0299072265625 65397.55078125 85.06624603271484 26853.552734375 85.14749145507812 8449.6630859375 85.1538314819336 7822.66259765625 85.16007232666016 23783.4375 87.00984191894531 9883.3515625 88.2938003540039 8148.251953125 88.49083709716797 8433.62890625 95.05073547363281 43497.05859375 95.90054321289062 10990.318359375 95.90665435791016 12936.4716796875 95.92642974853516 27218.021484375 95.93424987792969 30768.607421875 95.94628143310547 15240.1083984375 95.96419525146484 14072.1494140625 95.96865844726562 14781.71875 95.98258209228516 12614.3369140625 95.98749542236328 8809.9697265625 96.00164794921875 16784.78125 96.01081848144531 15349.0380859375 96.02220916748047 17919.021484375 96.02828979492188 22670.40625 96.03752899169922 9155.1494140625 96.05631256103516 13688.6953125 96.08320617675781 10367.46484375 97.02983093261719 496102.59375 97.06614685058594 57404.328125 98.00155639648438 10100.9501953125 105.07130432128906 360401.0 105.32622528076172 8283.2685546875 107.0505599975586 159517.25 108.05842590332031 537769.4375 109.02986907958984 110860.171875 109.06591796875 64755.1640625 110.03719329833984 19502.638671875 111.00907897949219 17434.900390625 111.0455322265625 741984.9375 111.0817642211914 110075.40625 112.04885864257812 16066.66015625 113.06116485595703 580928.75 114.06470489501953 21374.283203125 120.66619110107422 7051.07080078125 120.67127990722656 7704.93798828125 121.06621551513672 140754.09375 122.0377426147461 25618.2265625 123.04545593261719 27150.3828125 123.08197021484375 277492.1875 124.05339050292969 132836.4375 124.08463287353516 11299.828125 125.06112670898438 1524237.375 126.06452178955078 45965.1875 131.21652221679688 9466.8603515625 133.9806365966797 24607.490234375 134.00204467773438 11248.2763671875 134.01165771484375 10652.4609375 134.02784729003906 18690.509765625 134.0625762939453 8569.859375 134.0696258544922 8314.8017578125 134.08099365234375 11080.8837890625 134.0919647216797 14062.6044921875 134.10650634765625 11434.65234375 134.13758850097656 13375.0234375 135.08218383789062 12508.2236328125 136.05335998535156 156091.375 137.06130981445312 42042.75390625 138.0126495361328 9403.7265625 138.0320281982422 24332.578125 138.06887817382812 197932.125 139.0405731201172 12003.384765625 139.04403686523438 12919.189453125 139.0767822265625 1845742.0 140.07986450195312 64802.98046875 147.08042907714844 15804.2099609375 149.06117248535156 160507.859375 151.0229034423828 15349.0166015625 151.02828979492188 14174.4365234375 151.03533935546875 20950.541015625 151.0455322265625 28083.833984375 151.04986572265625 18625.65625 151.05633544921875 22535.650390625 151.07675170898438 3837881.0 151.09617614746094 17087.861328125 151.10101318359375 18804.693359375 151.10704040527344 20432.92578125 151.11825561523438 15862.0859375 151.12380981445312 16746.341796875 151.146484375 13215.607421875 151.15061950683594 7489.0009765625 152.0482940673828 511932.8125 152.0850830078125 653200.0 152.98031616210938 13260.65625 152.9910125732422 9670.0048828125 153.00315856933594 16768.609375 153.0068817138672 10391.279296875 153.0142822265625 12009.6416015625 153.01895141601562 10872.40625 153.0260772705078 17378.984375 153.03030395507812 15088.5234375 153.037353515625 23019.87890625 153.0434112548828 22602.77734375 153.05459594726562 36396.17578125 153.0602569580078 29925.751953125 153.0715789794922 40059.96484375 153.09226989746094 5867550.0 153.111083984375 15622.0732421875 153.11766052246094 41773.62109375 153.12799072265625 24973.73046875 153.1343994140625 27205.4609375 153.13980102539062 22052.15625 153.1520233154297 27033.5859375 153.16232299804688 12937.349609375 153.16925048828125 15848.369140625 153.18621826171875 12431.57421875 153.2091827392578 14588.7958984375 153.21437072753906 8290.5068359375 154.0955810546875 209724.796875 161.0973663330078 323552.875 161.99192810058594 8288.03125 162.1009521484375 24196.00390625 165.05587768554688 33250.1796875 166.5798797607422 13419.05078125 167.07159423828125 98015.28125 168.0912322998047 10439.7626953125 172.46604919433594 8974.6455078125 173.53041076660156 12170.76953125 175.11172485351562 18680.380859375 175.6338653564453 8590.08203125 179.0701446533203 14589.8564453125 189.12876892089844 10984.115234375 189.18698120117188 7624.00048828125 192.279296875 19772.7109375 193.53378295898438 9818.9375 198.66062927246094 11848.9638671875 199.43658447265625 17059.990234375 200.12130737304688 15165.9287109375 200.1415252685547 16530.79296875 200.17330932617188 11867.185546875 200.20556640625 24401.013671875 200.2560577392578 14113.7509765625 200.27203369140625 12879.978515625 200.30560302734375 21148.28125 200.32691955566406 14829.615234375 200.38897705078125 15524.4501953125 201.1287384033203 371119.03125 202.13131713867188 20886.974609375 203.1077117919922 52222.37890625 204.11573791503906 372579.03125 205.11892700195312 29644.58984375 205.65432739257812 15597.935546875 219.08621215820312 22281.451171875 219.10398864746094 88105.4375 219.13914489746094 3904328.75 219.18246459960938 25617.357421875 219.19224548339844 23937.01171875 219.20059204101562 15076.5517578125 220.14242553710938 216058.53125 241.5958251953125 8963.91796875 245.11892700195312 61732.4921875 260.2804260253906 18564.806640625 264.1299743652344 15089.4755859375 265.6100158691406 8430.2880859375 271.1415100097656 29861.01953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677532 PEPMASS=527.266113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677532 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677532 SCANS=941 137.6725311279297 12283.8046875 139.07638549804688 27490.490234375 144.4880828857422 8117.81884765625 151.07650756835938 68153.5078125 152.0850067138672 12432.033203125 153.09213256835938 121744.9296875 186.10459899902344 13531.765625 192.28939819335938 19118.923828125 198.66384887695312 12027.5302734375 199.435791015625 26722.69140625 200.08277893066406 9798.966796875 200.17205810546875 24344.578125 200.20132446289062 11895.9345703125 200.22903442382812 16795.193359375 200.27272033691406 17406.048828125 200.3627471923828 18999.23828125 200.44403076171875 16794.533203125 201.12884521484375 44701.41015625 204.1151580810547 41105.15625 205.66250610351562 10597.478515625 219.13893127441406 248862.234375 260.29034423828125 16030.2998046875 263.045654296875 19657.103515625 263.1288757324219 2526015.5 263.1893615722656 11733.2880859375 263.20050048828125 15910.5166015625 271.1584777832031 21610.873046875 273.6139831542969 15634.2255859375 279.6641540527344 8650.3798828125 283.86407470703125 28675.822265625 315.40045166015625 7660.958984375 330.88519287109375 12236.2861328125 331.0464172363281 10501.046875 331.1103820800781 10437.9130859375 339.97283935546875 20943.38671875 340.65093994140625 51921.4140625 354.1668395996094 26820.3984375 410.75244140625 11362.486328125 482.0587463378906 19523.080078125 500.1581115722656 9289.5615234375 502.5306091308594 9799.62890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677533 PEPMASS=549.247009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677533 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677533 SCANS=947 166.5821990966797 4921.26904296875 178.09971618652344 17413.6015625 185.4898681640625 5215.87744140625 192.2794189453125 7537.115234375 193.61827087402344 6072.017578125 198.66421508789062 7414.42333984375 199.44004821777344 11285.5654296875 200.08892822265625 6158.76123046875 200.1130828857422 13655.4638671875 200.15122985839844 10378.2314453125 200.1962890625 14902.2548828125 200.23001098632812 13225.6826171875 200.2703857421875 15103.1435546875 200.31875610351562 8825.3310546875 200.3473663330078 10157.9462890625 200.3992462158203 7465.466796875 200.4217987060547 5272.27490234375 200.43775939941406 6283.8330078125 200.48464965820312 5345.37744140625 201.12818908691406 43987.08203125 203.10707092285156 21735.125 204.11546325683594 33817.7421875 205.6610870361328 6623.990234375 215.10964965820312 6777.63916015625 218.13113403320312 6093.1171875 219.13906860351562 177659.28125 220.29525756835938 4824.8564453125 237.16603088378906 4496.5537109375 241.1204376220703 27347.48828125 243.10215759277344 5692.79736328125 259.12982177734375 8360.0341796875 260.2909851074219 10780.3896484375 263.1290283203125 350561.96875 267.10028076171875 225683.6875 271.14447021484375 15271.2275390625 273.1097412109375 11293.1171875 281.0888977050781 6215.99951171875 283.86383056640625 13676.20703125 285.1108093261719 489759.4375 306.39764404296875 6509.822265625 318.1065673828125 18462.03125 330.7504577636719 5145.07763671875 330.7822265625 5589.0234375 330.9520263671875 6351.30078125 339.97332763671875 10647.3515625 340.6090087890625 5766.1728515625 340.6676940917969 38069.82421875 350.08770751953125 5763.177734375 354.1492004394531 15640.9794921875 379.6119384765625 5505.76806640625 438.2039489746094 13680.8212890625 455.1399230957031 5574.78564453125 462.7867126464844 5906.7626953125 474.9773254394531 7779.65673828125 482.03765869140625 11215.5205078125 490.6260681152344 4811.89599609375 525.23486328125 5805.8896484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677534 PEPMASS=263.129364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677534 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677534 SCANS=954 69.03511810302734 14094.5126953125 71.01426696777344 240313.859375 72.03530883789062 28936.45703125 72.04330444335938 14370.4521484375 72.05422973632812 49835.63671875 72.05842590332031 9122.80859375 72.06568145751953 14574.2490234375 72.07584381103516 33654.0078125 72.08027648925781 15955.029296875 72.0862808227539 28486.521484375 72.09010314941406 18165.373046875 72.09821319580078 8738.2314453125 72.10426330566406 16904.9296875 72.10798645019531 13634.115234375 72.11051177978516 13715.029296875 72.1178970336914 21080.86328125 72.1341781616211 19096.986328125 72.13571166992188 19510.181640625 72.15164947509766 10765.6005859375 72.18138122558594 10664.2666015625 72.89717102050781 10383.1474609375 76.5328140258789 10021.8603515625 80.0264892578125 11572.4052734375 81.07125854492188 22205.404296875 83.01422882080078 11542.390625 83.05069732666016 34244.65625 85.02982330322266 51000.41796875 85.06664276123047 25431.564453125 85.17747497558594 34539.2421875 85.19205474853516 15176.541015625 87.10462951660156 11635.60546875 95.05044555664062 41594.26171875 95.89673614501953 12483.951171875 95.91717529296875 8496.150390625 95.92558288574219 43100.6875 95.94099426269531 10156.53125 95.94525146484375 12186.103515625 95.95275115966797 26656.62109375 95.95804595947266 22618.271484375 95.96536254882812 11753.4970703125 95.974853515625 10320.7060546875 95.98046112060547 18631.58203125 95.99211883544922 11929.87109375 96.0018081665039 14006.6845703125 96.01265716552734 16368.572265625 96.02079772949219 18948.60546875 96.0400390625 19106.94921875 96.04528045654297 13473.5546875 96.05035400390625 9400.65625 96.24147033691406 9830.541015625 97.02985382080078 570879.6875 97.06614685058594 41652.796875 105.07129669189453 346384.625 107.05055236816406 157460.796875 107.1463394165039 9445.431640625 108.05839538574219 529613.375 109.02978515625 108013.28125 109.06590270996094 68608.171875 110.03705596923828 13584.4814453125 111.00940704345703 25874.232421875 111.04553985595703 796470.75 111.08172607421875 147575.546875 112.0500259399414 9537.33203125 113.0611343383789 665787.625 114.46128845214844 11191.5947265625 121.06627655029297 119461.125 122.03782653808594 20199.01171875 123.04549407958984 40860.21484375 123.0819091796875 326609.96875 124.05337524414062 154615.375 125.06111145019531 1663250.625 126.06427001953125 29550.638671875 131.2466583251953 12211.103515625 133.97059631347656 29426.783203125 134.01480102539062 28716.69921875 134.06509399414062 20046.689453125 134.1144561767578 13270.515625 135.0828857421875 12475.73828125 136.05319213867188 145241.828125 137.06101989746094 52731.6484375 137.67233276367188 11898.7353515625 138.03250122070312 22922.474609375 138.06887817382812 215256.90625 139.04989624023438 23882.927734375 139.07676696777344 2068899.375 140.08045959472656 39796.921875 149.06124877929688 161001.578125 151.017578125 14584.7578125 151.02130126953125 10696.646484375 151.0286102294922 18754.951171875 151.03578186035156 18760.83984375 151.0452880859375 32061.169921875 151.05001831054688 23647.42578125 151.0565948486328 30302.646484375 151.0767364501953 4204312.0 151.1016082763672 30481.00390625 151.11233520507812 18434.94140625 151.11817932128906 18408.36328125 151.1222381591797 11952.0205078125 152.04824829101562 562459.25 152.08494567871094 742068.75 152.99729919433594 14372.5263671875 153.00283813476562 14399.2314453125 153.00743103027344 10790.2666015625 153.01368713378906 13067.1474609375 153.0203094482422 21317.138671875 153.03152465820312 18905.189453125 153.0369415283203 22743.302734375 153.04318237304688 23394.076171875 153.05458068847656 37617.28125 153.0600128173828 31262.73046875 153.0645751953125 30089.466796875 153.07199096679688 52492.0390625 153.09225463867188 6614922.5 153.1172332763672 41283.68359375 153.12220764160156 32922.69921875 153.12879943847656 35237.80078125 153.13287353515625 24993.80078125 153.13951110839844 21735.306640625 153.14559936523438 20764.478515625 153.15097045898438 17731.138671875 153.1575469970703 20311.734375 153.16908264160156 18307.35546875 154.0955047607422 160941.96875 161.0973358154297 335425.5625 165.05686950683594 38018.67578125 167.07167053222656 97220.1015625 173.57415771484375 12336.48828125 175.11361694335938 28719.53125 179.07144165039062 19442.103515625 189.12835693359375 16908.912109375 192.3241424560547 18237.3515625 195.99130249023438 9339.4462890625 199.30653381347656 11664.6875 199.4391326904297 19945.794921875 200.10748291015625 13255.3564453125 200.1232147216797 20897.76953125 200.17208862304688 20056.9765625 200.1886444091797 25766.1796875 200.23626708984375 11640.3779296875 200.25387573242188 11448.5087890625 200.2859649658203 29352.677734375 200.3676300048828 19990.69921875 200.45181274414062 11411.880859375 201.1285858154297 397996.0625 202.130859375 26335.90625 203.10816955566406 60056.9453125 204.11573791503906 380690.875 205.1199493408203 28318.259765625 205.6583251953125 9911.1318359375 213.56321716308594 9968.5029296875 217.12106323242188 13845.9677734375 219.05528259277344 17622.25 219.06417846679688 14014.8232421875 219.1039581298828 126347.59375 219.13916015625 4280162.0 219.18295288085938 36105.99609375 220.14266967773438 151604.03125 228.91140747070312 10350.099609375 245.1181640625 58116.22265625 250.23208618164062 9153.525390625 260.2851867675781 17958.0234375 271.2083435058594 30835.31640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677535 PEPMASS=527.265869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677535 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677535 SCANS=952 139.07688903808594 29080.740234375 151.0765380859375 85347.7578125 152.04769897460938 10505.8251953125 152.08538818359375 12326.1650390625 153.09222412109375 141594.96875 166.59130859375 11119.427734375 198.6554412841797 11194.712890625 199.43919372558594 21630.33984375 200.10687255859375 14872.3974609375 200.12802124023438 13121.8076171875 200.14581298828125 10815.845703125 200.1599884033203 14799.89453125 200.19357299804688 16989.50390625 200.20428466796875 16111.3505859375 200.23731994628906 9988.6826171875 200.26171875 17268.037109375 200.29180908203125 14340.654296875 200.3153839111328 14957.56640625 200.3422393798828 14149.8984375 200.3759002685547 11729.2119140625 200.5354766845703 9379.212890625 201.1283721923828 64113.6171875 203.10801696777344 10941.837890625 204.11557006835938 54728.125 205.66665649414062 10122.525390625 213.71485900878906 8120.85400390625 219.13912963867188 228966.203125 227.8120880126953 9877.947265625 260.2153015136719 10551.8671875 260.2962951660156 14373.986328125 263.0475769042969 10526.369140625 263.0587158203125 16288.2431640625 263.12908935546875 2668642.0 271.1739196777344 17771.59765625 280.7418212890625 10334.0556640625 281.1263122558594 8387.6396484375 281.548095703125 9781.0859375 283.8630676269531 30661.548828125 295.03411865234375 8481.8203125 295.4944152832031 9114.2216796875 330.9526672363281 11937.662109375 331.0191650390625 8652.6474609375 339.98095703125 17405.716796875 340.66790771484375 58762.90234375 340.7707214355469 8447.650390625 354.1894836425781 26255.5390625 462.74896240234375 15950.3583984375 482.09051513671875 19229.56640625 482.67694091796875 8376.6240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677536 PEPMASS=549.24707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677536 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677536 SCANS=958 161.09930419921875 5675.85107421875 166.58212280273438 9938.537109375 178.10073852539062 19900.01953125 188.12185668945312 5194.13330078125 192.2893829345703 5951.423828125 192.30081176757812 8907.955078125 198.66249084472656 7555.57421875 199.4394989013672 13651.7841796875 200.08319091796875 9933.5966796875 200.1060791015625 9571.970703125 200.16412353515625 12504.1826171875 200.2274169921875 10076.6103515625 200.2665557861328 13924.0966796875 200.29428100585938 7224.43310546875 200.30758666992188 6815.00390625 200.3502197265625 8021.0556640625 200.43862915039062 7363.77734375 201.1289520263672 42930.69921875 203.10768127441406 19236.892578125 204.11517333984375 37526.49609375 205.65545654296875 5872.41015625 210.43870544433594 4924.59326171875 215.10719299316406 8244.662109375 217.88839721679688 5000.921875 218.12899780273438 6675.806640625 219.138916015625 169687.765625 228.5994110107422 5627.25732421875 237.2454833984375 5233.638671875 241.12098693847656 23807.216796875 243.10289001464844 7586.86083984375 260.2854309082031 11172.669921875 260.408935546875 5416.38916015625 263.1288146972656 335497.71875 267.1001892089844 215690.3125 271.1781005859375 14693.87890625 273.1090393066406 12682.8212890625 275.0350646972656 6097.29638671875 280.7424011230469 5848.2685546875 281.02392578125 5993.962890625 283.864501953125 21385.265625 285.1107482910156 481797.125 318.1069030761719 15917.3623046875 330.8663635253906 7749.8681640625 330.9143981933594 6712.1279296875 339.9661560058594 12327.9931640625 340.63177490234375 6454.20751953125 340.68463134765625 32903.63671875 341.05682373046875 4704.74169921875 354.18896484375 15907.517578125 384.55474853515625 8537.1162109375 438.2033996582031 12329.068359375 474.9518737792969 6842.29296875 482.08905029296875 12836.8642578125 548.6080932617188 5303.04052734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677537 PEPMASS=263.129333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677537 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677537 SCANS=934 69.03522491455078 5763.0400390625 71.01426696777344 146544.34375 72.05635833740234 5944.49560546875 72.06120300292969 9092.3720703125 72.07455444335938 13354.5908203125 72.07820892333984 16169.220703125 72.08383178710938 11403.701171875 72.0885009765625 6910.23095703125 72.09252166748047 10182.9326171875 72.09740447998047 12682.1826171875 72.1013412475586 19926.4453125 72.11225891113281 11238.166015625 72.1172103881836 7958.30419921875 72.12114715576172 11804.7392578125 72.13288879394531 10610.2685546875 72.13756561279297 12798.1884765625 72.1461181640625 10645.125 72.15369415283203 10631.0244140625 72.16475677490234 6239.51025390625 72.17042541503906 7364.3203125 72.181884765625 4683.6279296875 72.1884994506836 7466.42822265625 78.10501098632812 4840.54052734375 81.03497314453125 9282.6435546875 81.07137298583984 7954.35205078125 83.05039978027344 17708.0859375 84.7911605834961 4967.9228515625 85.02989196777344 34142.8671875 85.0664291381836 11028.28125 85.1615219116211 12873.87890625 85.17634582519531 6164.2841796875 91.21038818359375 5348.357421875 91.8201675415039 4593.98193359375 94.0425033569336 5381.50732421875 95.05070495605469 25190.60546875 95.95533752441406 12353.015625 95.96524810791016 8452.146484375 95.97029876708984 6230.701171875 95.9838638305664 13199.0283203125 95.99040985107422 13255.974609375 96.00067138671875 8352.4150390625 96.00688934326172 11768.6640625 96.02051544189453 8951.2861328125 96.04522705078125 10472.9375 96.05496978759766 7118.3974609375 96.07237243652344 7917.859375 96.08739471435547 6264.12060546875 96.09877014160156 6365.50341796875 96.11744689941406 6786.07958984375 96.14643859863281 6024.05517578125 97.02986145019531 269966.125 97.0661849975586 26041.068359375 98.44914245605469 4259.02978515625 105.07131958007812 178619.75 107.05059814453125 82705.9609375 108.05844116210938 312588.84375 109.02978515625 58621.87109375 109.06605529785156 32893.53125 110.03772735595703 7220.43310546875 110.7336196899414 4306.01806640625 111.00896453857422 11235.025390625 111.04553985595703 362421.8125 111.08185577392578 63070.73046875 112.04975891113281 5823.81982421875 113.06114959716797 321603.9375 118.3022689819336 4476.7919921875 121.06626892089844 64966.77734375 122.03709411621094 12141.6904296875 123.04548645019531 16185.1181640625 123.08193969726562 148397.640625 124.05340576171875 86958.5859375 125.06114196777344 884590.125 126.06477355957031 9715.0224609375 127.2232666015625 5090.50341796875 131.2410125732422 6012.0859375 132.37448120117188 5220.96337890625 134.007080078125 6422.23388671875 134.0144805908203 6952.6318359375 134.02723693847656 8571.1494140625 134.05465698242188 10318.72265625 134.1126708984375 8019.49169921875 134.1235809326172 5766.623046875 134.16909790039062 8400.4931640625 135.08245849609375 8091.7294921875 136.05328369140625 74636.7109375 137.06134033203125 23155.052734375 138.03201293945312 10930.953125 138.06895446777344 107851.421875 139.0360870361328 4524.2548828125 139.0405731201172 6365.6142578125 139.04400634765625 6683.61669921875 139.05078125 5716.21875 139.05433654785156 7958.33154296875 139.0767822265625 1077411.375 140.0801544189453 17987.1328125 149.0612335205078 79697.9453125 151.02330017089844 9238.3994140625 151.04530334472656 13549.3388671875 151.05062866210938 12046.8564453125 151.05638122558594 12484.818359375 151.07676696777344 2136651.25 151.09620666503906 12171.79296875 151.10696411132812 12209.3857421875 151.11134338378906 7915.28515625 151.11810302734375 9830.5439453125 151.12376403808594 7404.6689453125 152.04823303222656 295028.3125 152.08485412597656 404987.5 153.00894165039062 9519.9541015625 153.02037048339844 9168.4150390625 153.03073120117188 8155.5859375 153.0373992919922 13032.51171875 153.04383850097656 11769.6337890625 153.0547637939453 22119.85546875 153.0657501220703 21390.587890625 153.07025146484375 16549.5 153.09226989746094 3360741.25 153.1118621826172 12298.865234375 153.1168975830078 16536.658203125 153.12278747558594 18031.13671875 153.1287841796875 17602.080078125 153.14041137695312 14557.4072265625 153.15135192871094 9634.109375 153.15762329101562 9813.4169921875 153.18032836914062 7728.64013671875 153.18507385253906 5697.0107421875 153.19081115722656 4753.16015625 153.20924377441406 7958.7431640625 154.09556579589844 59958.76171875 161.0974578857422 167020.984375 165.05580139160156 19183.927734375 166.58566284179688 6094.31201171875 167.07168579101562 51605.98046875 170.9863739013672 6136.23291015625 175.114013671875 12448.7060546875 179.0723114013672 12164.8447265625 181.15350341796875 5414.06591796875 189.127197265625 7176.6943359375 192.31732177734375 9898.0439453125 198.65243530273438 9112.0029296875 199.43069458007812 12409.3515625 200.1693115234375 5097.55419921875 200.1962890625 5867.2314453125 200.2178497314453 10651.03515625 200.24012756347656 10244.462890625 200.24745178222656 9847.1982421875 200.27011108398438 10936.7607421875 200.29705810546875 8121.85107421875 200.30374145507812 8452.52734375 200.35565185546875 8721.103515625 200.3689422607422 8345.6123046875 200.40708923339844 6173.7548828125 200.4185791015625 6873.8251953125 200.44371032714844 10908.609375 200.52037048339844 6374.95703125 200.530029296875 6999.51416015625 200.61436462402344 6162.85009765625 201.1287078857422 209770.015625 202.13270568847656 7989.544921875 203.1076202392578 26272.42578125 204.11570739746094 217072.8125 205.12088012695312 6857.84326171875 205.6530303955078 4510.2744140625 207.3050994873047 5541.81884765625 219.05543518066406 8733.859375 219.0752410888672 12985.96484375 219.0833282470703 7171.1494140625 219.10398864746094 41668.16015625 219.13917541503906 2174210.25 219.1724395751953 9816.7353515625 219.18222045898438 12634.8212890625 219.19166564941406 10857.7314453125 219.22158813476562 8842.8740234375 219.22979736328125 5835.22119140625 220.14248657226562 60088.2734375 230.5320281982422 4798.0859375 245.1188201904297 24976.076171875 246.99163818359375 6453.71435546875 260.2897644042969 9711.13671875 271.1484069824219 5911.6279296875 271.1956481933594 14969.875 END IONS BEGIN IONS TITLE=CCMSLIB00006677538 PEPMASS=527.265747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677538 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677538 SCANS=935 138.86209106445312 7454.900390625 139.07664489746094 31011.01953125 151.07630920410156 65766.828125 152.08424377441406 14202.0087890625 153.09214782714844 100479.6953125 161.09576416015625 10161.982421875 166.58937072753906 9873.287109375 180.73211669921875 8100.04443359375 189.9102020263672 8330.5927734375 190.95603942871094 8483.9423828125 191.06613159179688 14388.0048828125 191.09413146972656 28254.49609375 191.10787963867188 30287.296875 191.1226806640625 29960.1796875 191.13650512695312 22095.1796875 192.29339599609375 10670.3505859375 198.6529541015625 14500.3017578125 199.4329833984375 17351.982421875 200.20619201660156 9101.7119140625 200.231689453125 15306.439453125 200.25009155273438 16795.525390625 200.27587890625 13614.8466796875 200.30471801757812 11570.990234375 200.31997680664062 10074.2177734375 200.33901977539062 20352.525390625 200.3566436767578 9687.064453125 200.4077911376953 24563.853515625 200.43858337402344 8922.6328125 200.4915008544922 14704.2021484375 200.57737731933594 10136.4052734375 201.12921142578125 39238.75 203.10728454589844 9842.2060546875 204.11595153808594 32837.8671875 205.66310119628906 9828.2392578125 218.22357177734375 6650.9833984375 219.13897705078125 177578.71875 222.30447387695312 9801.486328125 229.23036193847656 7637.66015625 234.23448181152344 7882.08837890625 252.7765655517578 7446.99462890625 260.293701171875 18990.505859375 263.1288757324219 2188523.0 268.2550354003906 8060.42431640625 271.16510009765625 14582.25 273.6087951660156 11508.107421875 278.4529724121094 8189.12939453125 279.88531494140625 11330.0517578125 280.5765075683594 7360.3876953125 283.5412292480469 8709.3203125 283.8634338378906 25248.16796875 330.9777526855469 10801.8583984375 331.1136779785156 9102.51171875 331.1684265136719 13486.1591796875 339.9753112792969 24062.02734375 340.5474853515625 9241.5166015625 340.6711730957031 39325.08984375 340.7212829589844 12847.423828125 348.86944580078125 7496.55419921875 354.1777038574219 16542.73046875 406.801513671875 7386.4931640625 408.3309326171875 8179.4521484375 462.7506103515625 13392.9619140625 468.87603759765625 6768.60986328125 471.3566589355469 8372.953125 474.9605712890625 15885.2802734375 482.0706787109375 11859.7099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677539 PEPMASS=549.246765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ABA_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Abscisic acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=5280896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677539 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677539 SCANS=939 141.1044158935547 4400.708984375 141.9221649169922 5071.52587890625 150.60171508789062 4547.19287109375 153.09158325195312 5710.66455078125 161.09861755371094 7617.76220703125 166.5828399658203 7300.34716796875 170.0569305419922 4274.689453125 173.56149291992188 6092.359375 177.09153747558594 6422.53173828125 178.10064697265625 20276.48828125 188.08428955078125 6604.548828125 190.9457244873047 4979.2724609375 191.0154266357422 6629.1240234375 191.08953857421875 21430.091796875 191.10433959960938 23654.591796875 191.12054443359375 23429.765625 192.3109130859375 10663.4208984375 198.60482788085938 6023.666015625 198.65626525878906 6672.52685546875 199.43373107910156 10409.267578125 200.21774291992188 8280.3662109375 200.23997497558594 13475.5283203125 200.292724609375 13314.9033203125 200.31796264648438 6128.9482421875 200.3491973876953 8653.91796875 200.3671875 4997.81591796875 200.3987579345703 14899.0673828125 200.48158264160156 9515.8330078125 201.12876892089844 64923.234375 203.1077423095703 24889.294921875 204.1155242919922 57128.54296875 205.65550231933594 11048.4033203125 215.107421875 13523.697265625 217.3789520263672 4678.486328125 219.10256958007812 7791.7451171875 219.138916015625 263648.375 241.12086486816406 44453.23046875 244.11041259765625 8752.01953125 244.42434692382812 4846.8046875 252.07225036621094 6061.70751953125 259.131103515625 8456.708984375 260.28533935546875 8069.08984375 263.1289367675781 476186.28125 267.10009765625 309430.28125 270.08685302734375 10335.71875 271.1878356933594 13129.701171875 273.1090087890625 10886.36328125 283.86187744140625 13864.26171875 285.1107177734375 663372.0625 294.7525939941406 4782.76416015625 318.1083679199219 21914.103515625 324.3307189941406 6186.58251953125 330.9606018066406 5938.91796875 331.1404724121094 5667.81201171875 331.29302978515625 7289.96728515625 339.9641418457031 14084.8759765625 340.6526184082031 34873.921875 354.20269775390625 15763.4599609375 410.8866882324219 5502.44384765625 438.2062683105469 12986.4130859375 462.72442626953125 8045.1982421875 482.0380554199219 5199.37451171875 482.1129455566406 11016.7451171875 503.9825744628906 5731.8525390625 532.1342163085938 5685.6650390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677540 PEPMASS=277.144714 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677540 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677540 SCANS=1034 67.58300018310547 7302.2373046875 72.05184936523438 8267.1669921875 72.056396484375 8493.0146484375 72.0631103515625 8179.7177734375 72.066650390625 14180.224609375 72.06953430175781 25689.59765625 72.07516479492188 9756.28515625 72.08007049560547 15622.6787109375 72.08672332763672 18841.611328125 72.09148406982422 9998.55859375 72.10920715332031 14365.3681640625 72.1143798828125 9607.603515625 72.12798309326172 11912.7236328125 72.13186645507812 7001.76416015625 72.13833618164062 5152.78466796875 72.14765930175781 11113.0791015625 72.15415954589844 8673.1865234375 72.16566467285156 11486.5546875 72.1838150024414 7315.8232421875 81.76756286621094 4663.69140625 85.21263885498047 4985.92724609375 85.21743774414062 9638.513671875 85.23233795166016 5086.7724609375 85.25362396240234 5863.90234375 95.92176055908203 4856.203125 95.94325256347656 14059.560546875 95.9488525390625 7640.013671875 95.95684051513672 8318.0556640625 95.9600830078125 8280.3818359375 95.97038269042969 16116.9140625 95.98069763183594 5937.73583984375 95.99199676513672 7908.7666015625 96.0022201538086 10282.4189453125 96.0107192993164 7195.751953125 96.01488494873047 5439.17822265625 96.03570556640625 9777.3974609375 96.06402587890625 10797.65234375 96.08299255371094 5432.54052734375 96.09040832519531 6406.142578125 121.44586944580078 5193.1162109375 131.27093505859375 7386.1591796875 133.97434997558594 4365.90869140625 133.98797607421875 4501.01953125 133.9967498779297 7669.43896484375 134.00901794433594 7768.404296875 134.02243041992188 10899.7646484375 134.0355987548828 10058.681640625 134.04112243652344 10375.748046875 134.06915283203125 11739.1484375 134.08058166503906 5085.43505859375 134.0881805419922 5098.3388671875 134.1014404296875 9372.2841796875 134.12974548339844 9063.4326171875 157.46640014648438 7560.9384765625 163.5875244140625 5007.02001953125 192.3615264892578 9726.224609375 198.37721252441406 9539.669921875 199.144287109375 12094.3330078125 200.1622314453125 7713.341796875 200.1870880126953 12115.220703125 200.22061157226562 9592.537109375 200.26809692382812 15798.7900390625 200.29461669921875 6102.55078125 200.3316650390625 7657.5615234375 200.34457397460938 6728.966796875 200.36306762695312 12258.7568359375 200.4204864501953 6094.23876953125 200.446044921875 8852.3017578125 200.4643096923828 5796.4501953125 200.49147033691406 7201.392578125 200.5458526611328 6118.2958984375 233.1551055908203 109672.3828125 259.7183532714844 9643.875 271.26025390625 14556.1083984375 279.4329833984375 6435.7666015625 279.6585388183594 6574.0048828125 279.7095947265625 4225.7138671875 279.75445556640625 4955.525390625 283.86163330078125 13937.5107421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677541 PEPMASS=555.297729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677541 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677541 SCANS=1057 158.4678955078125 4621.85693359375 163.07582092285156 21389.154296875 164.63551330566406 4200.88330078125 165.09178161621094 11249.087890625 166.42987060546875 4990.45263671875 167.10755920410156 6983.00048828125 167.73497009277344 4639.4375 171.6859130859375 5254.2900390625 173.60720825195312 6603.6640625 176.0838165283203 11065.625 191.17263793945312 6562.06591796875 192.36196899414062 8175.49951171875 198.37939453125 9385.8857421875 199.14381408691406 10764.634765625 200.1331329345703 5068.64892578125 200.1530303955078 17400.623046875 200.23773193359375 17952.7578125 200.3024444580078 7249.99951171875 200.3115234375 7036.32421875 200.33517456054688 9928.845703125 200.35633850097656 11249.94921875 200.4199981689453 6821.689453125 200.44027709960938 7848.7060546875 205.123046875 12445.5126953125 205.22747802734375 7574.51904296875 218.13040161132812 10153.9794921875 229.51873779296875 6366.44970703125 233.15504455566406 923344.8125 240.28274536132812 6247.73583984375 247.13461303710938 8421.3076171875 259.740966796875 9893.3818359375 271.2596435546875 17312.525390625 273.607421875 11393.41015625 276.900634765625 8918.4287109375 276.9555358886719 10139.3017578125 276.9676513671875 7471.71337890625 276.99676513671875 10522.5341796875 277.0106201171875 10840.1396484375 277.0232849121094 9648.15625 277.0387268066406 15777.12890625 277.0526123046875 16942.47265625 277.0659484863281 16744.642578125 277.08013916015625 19468.48046875 277.0927734375 15283.423828125 277.1445617675781 3300296.0 277.1930236816406 17230.298828125 277.2048034667969 17937.763671875 277.2196960449219 19646.322265625 277.23291015625 16236.62109375 277.2482604980469 17119.373046875 277.29052734375 15443.8017578125 278.4934997558594 9384.3740234375 279.7294006347656 8069.8291015625 280.59906005859375 5157.60400390625 281.2090148925781 5312.53125 283.861572265625 12972.279296875 330.9950256347656 10192.3046875 331.119873046875 5512.2353515625 333.32818603515625 4756.0869140625 339.2530517578125 11592.611328125 340.74151611328125 6744.1708984375 340.84326171875 31760.9765625 354.2994689941406 13666.4453125 408.04833984375 4824.828125 458.08087158203125 5087.5234375 461.7587890625 8293.6572265625 482.24041748046875 12115.5419921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677542 PEPMASS=577.279053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677542 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677542 SCANS=1060 153.7414093017578 5572.87109375 163.07655334472656 59331.3046875 194.68263244628906 5001.6103515625 198.3735809326172 9729.9169921875 199.1432647705078 11793.857421875 200.13490295410156 7570.2998046875 200.15293884277344 8740.5078125 200.17442321777344 7537.93798828125 200.1879425048828 11016.314453125 200.2063446044922 7938.13037109375 200.23236083984375 12211.1708984375 200.25865173339844 7581.03125 200.29405212402344 12060.552734375 200.37457275390625 10202.5224609375 200.4589385986328 5710.56005859375 205.21839904785156 7053.42236328125 233.15579223632812 67657.453125 240.53240966796875 4926.28125 252.46597290039062 4930.646484375 259.72845458984375 9338.6591796875 271.26495361328125 9149.5810546875 273.6113586425781 8028.05322265625 276.1335754394531 6309.04443359375 277.14501953125 94480.2421875 280.59521484375 4659.142578125 283.8633728027344 14355.3359375 299.1267395019531 1464813.625 299.2034606933594 6625.33154296875 299.213134765625 8015.36669921875 302.9646911621094 5322.61474609375 310.20556640625 5316.64453125 330.891845703125 7256.68115234375 330.9866638183594 5756.06201171875 331.1101379394531 6254.0166015625 339.2386779785156 12841.8173828125 340.7229309082031 6060.599609375 340.8302307128906 34068.94921875 354.29833984375 10633.37890625 397.2695617675781 5131.3447265625 461.7412109375 8867.7822265625 474.9995422363281 7625.0556640625 481.5983581542969 8301.4619140625 536.128173828125 4545.2197265625 550.9295043945312 5476.95166015625 573.7938232421875 5541.89208984375 573.8866577148438 12310.2666015625 573.9644775390625 6670.5400390625 588.490966796875 5482.46826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677543 PEPMASS=277.144409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677543 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677543 SCANS=1300 72.02469635009766 8866.7919921875 72.02960205078125 13218.927734375 72.03384399414062 8321.1201171875 72.04074096679688 10617.40625 72.04264068603516 10609.197265625 72.04949951171875 18955.80859375 72.05815887451172 20864.548828125 72.06201171875 15035.6611328125 72.06504821777344 6117.0302734375 72.07742309570312 13209.361328125 72.0854263305664 11430.8232421875 72.0936279296875 7900.88720703125 72.09803009033203 15377.5654296875 72.10186767578125 10963.9326171875 72.10670471191406 7717.03857421875 72.11665344238281 10578.7783203125 72.12132263183594 7166.8076171875 72.12549591064453 5268.4755859375 72.13487243652344 9921.787109375 72.14141082763672 5463.81982421875 72.15300750732422 7008.81884765625 72.15970611572266 5901.29296875 72.17091369628906 5342.48681640625 85.19512176513672 5232.84716796875 85.22501373291016 16321.0595703125 85.23918914794922 6751.13623046875 87.01583862304688 5569.0712890625 88.30753326416016 4730.87109375 95.88867950439453 6661.6474609375 95.90828704833984 4309.22705078125 95.91676330566406 12526.2822265625 95.92195129394531 12945.970703125 95.93177032470703 14820.5078125 95.95610046386719 7013.8466796875 95.96278381347656 8683.0556640625 95.9734115600586 8280.974609375 95.9977798461914 13044.2041015625 96.02483367919922 8784.6259765625 96.04243469238281 6518.15185546875 96.05142974853516 7760.7392578125 107.67405700683594 4461.33544921875 109.96617889404297 4786.51806640625 114.57012939453125 5221.7041015625 124.77735137939453 4567.45703125 129.82586669921875 5118.12890625 131.27105712890625 8719.3984375 133.9574737548828 9870.271484375 133.9649658203125 10290.765625 134.01100158691406 6718.083984375 134.0253448486328 7742.68408203125 134.04457092285156 7690.92919921875 134.0592041015625 6602.60595703125 134.08847045898438 8491.466796875 134.13241577148438 6041.419921875 157.46730041503906 6111.7421875 166.22625732421875 6380.74365234375 192.3617706298828 8143.86279296875 196.97056579589844 5687.28173828125 198.36573791503906 9009.9375 199.1348419189453 12373.26953125 200.0803985595703 9284.3291015625 200.1045684814453 13394.5205078125 200.140869140625 9154.2998046875 200.1837615966797 14351.544921875 200.24720764160156 9835.5625 200.27786254882812 7685.236328125 200.30731201171875 8001.40234375 200.3255157470703 11392.03125 200.38858032226562 7130.8876953125 200.41041564941406 6217.85595703125 205.16053771972656 42713.89453125 205.21734619140625 9521.974609375 217.31771850585938 4863.26806640625 227.1881103515625 4486.892578125 233.15472412109375 53303.6171875 259.72821044921875 12130.453125 269.85943603515625 5803.61865234375 271.2602844238281 15562.998046875 273.6072998046875 7111.16943359375 274.8052673339844 5910.12548828125 277.1352844238281 4562.27685546875 277.8542785644531 4714.26220703125 277.8746643066406 4873.31689453125 278.6595764160156 5964.89794921875 279.4949645996094 4431.912109375 283.7674865722656 7386.19482421875 283.865966796875 10810.3994140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677544 PEPMASS=555.297607 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677544 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677544 SCANS=1049 150.33204650878906 4673.18115234375 163.07632446289062 19275.298828125 165.09210205078125 10615.7802734375 166.22621154785156 7312.341796875 167.1080780029297 12806.9345703125 176.08448791503906 14174.005859375 184.70291137695312 5126.8955078125 192.36465454101562 8061.9345703125 198.3627166748047 7077.22607421875 199.13890075683594 11387.1357421875 200.22738647460938 6039.65478515625 200.2473907470703 10695.1171875 200.2666778564453 6493.87548828125 200.30789184570312 7832.32421875 200.3287353515625 17710.287109375 200.35238647460938 8926.9423828125 200.42047119140625 10985.5009765625 200.44784545898438 11723.0751953125 200.47637939453125 5889.58984375 200.5064697265625 5819.8310546875 200.529296875 9751.947265625 205.12371826171875 17963.302734375 205.217529296875 8324.8759765625 218.13174438476562 11570.046875 230.80137634277344 5702.435546875 233.15496826171875 988134.875 240.29505920410156 5193.53955078125 247.13365173339844 8445.431640625 259.7305908203125 7830.66259765625 271.26715087890625 12137.17578125 273.61212158203125 8103.033203125 276.96966552734375 11895.6064453125 276.9972839355469 14233.65625 277.0099792480469 12308.1171875 277.0250244140625 15315.0595703125 277.0364074707031 11720.6806640625 277.05316162109375 21240.119140625 277.0647277832031 15761.357421875 277.08062744140625 23442.998046875 277.0932922363281 18225.154296875 277.1444396972656 3531693.75 277.1927185058594 17765.732421875 277.2055969238281 21882.86328125 277.219482421875 19496.236328125 277.2322082519531 15375.4150390625 277.2483825683594 21436.3203125 277.2756042480469 13836.9599609375 277.2889404296875 11207.9912109375 277.33154296875 8843.5478515625 277.3433532714844 6025.07421875 283.8645324707031 13661.20703125 331.0094909667969 7171.84912109375 331.143798828125 10537.5654296875 331.1787109375 6563.89794921875 339.2387390136719 13228.4970703125 340.72454833984375 6257.11328125 340.8250427246094 33761.44140625 340.9325256347656 7755.84765625 354.3070068359375 13519.3212890625 357.02459716796875 5711.79345703125 384.6805114746094 6571.70361328125 410.9095153808594 6011.03271484375 461.7463073730469 6473.21484375 482.2514343261719 11542.177734375 565.1898803710938 5311.89111328125 569.4404296875 5266.86376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677545 PEPMASS=577.279236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677545 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677545 SCANS=1050 163.07640075683594 49631.30078125 166.22268676757812 6087.00244140625 170.60037231445312 5385.06201171875 192.36122131347656 7175.47314453125 198.36099243164062 6590.318359375 199.13909912109375 13013.5517578125 200.2769317626953 13614.8310546875 200.32818603515625 8001.57177734375 200.36366271972656 15245.8115234375 200.43264770507812 11230.2529296875 200.453125 8816.189453125 200.47605895996094 6935.00341796875 200.51431274414062 8239.185546875 200.53684997558594 6379.46435546875 200.5977020263672 5792.87841796875 205.20965576171875 5951.3876953125 218.849365234375 5118.8974609375 233.15359497070312 67969.4765625 259.7197265625 6786.09375 265.3437194824219 5018.03466796875 269.8350524902344 5102.79345703125 271.2601318359375 17853.791015625 273.6110534667969 8865.6904296875 277.1440734863281 87140.09375 277.775634765625 5989.458984375 279.5090637207031 6222.0126953125 279.67413330078125 7479.4453125 279.7891845703125 7045.712890625 283.86395263671875 11684.2177734375 284.10247802734375 8359.5283203125 299.0450439453125 5464.849609375 299.05828857421875 7066.99267578125 299.1265869140625 1438865.0 331.2087707519531 9479.44140625 331.3232421875 6752.61328125 339.22955322265625 10523.8056640625 340.8114929199219 36244.5703125 354.2959289550781 16853.181640625 368.39788818359375 5900.0693359375 430.57635498046875 5241.619140625 451.1930847167969 5085.23828125 461.730712890625 7631.84619140625 482.24066162109375 11630.3466796875 493.01690673828125 6323.146484375 565.2747192382812 6911.60107421875 573.9049072265625 16825.64453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677546 PEPMASS=277.144531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677546 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677546 SCANS=1022 70.4229507446289 6117.2109375 70.7383041381836 4997.1416015625 72.03326416015625 5476.27978515625 72.03898620605469 5231.140625 72.04442596435547 11059.3876953125 72.05469512939453 19948.107421875 72.06185913085938 15211.1982421875 72.07105255126953 22877.8515625 72.0761947631836 18660.939453125 72.08629608154297 8517.3544921875 72.09110260009766 16329.201171875 72.09938049316406 7855.19384765625 72.11243438720703 14599.03125 72.13067626953125 14918.0849609375 72.14881896972656 14110.9189453125 72.16619110107422 8310.2001953125 72.18421936035156 7087.25537109375 75.89989471435547 5361.51611328125 82.2781982421875 5566.5673828125 85.20227813720703 8932.0791015625 85.20745086669922 14645.134765625 85.21290588378906 4652.345703125 86.84319305419922 5623.94775390625 88.1611328125 5106.66162109375 95.9158935546875 7349.896484375 95.92440032958984 15184.650390625 95.93179321289062 8233.58203125 95.9403305053711 10250.8330078125 95.95046997070312 18151.853515625 95.95811462402344 7428.76123046875 95.97021484375 8202.482421875 95.97920227050781 9314.865234375 95.99232482910156 6284.53515625 96.01302337646484 10034.5126953125 96.01870727539062 4929.068359375 96.02763366699219 7054.1064453125 96.03400421142578 5941.76416015625 96.04106903076172 15239.5322265625 96.06803131103516 9851.5068359375 99.04586029052734 11072.4091796875 102.72578430175781 7350.6513671875 131.2710418701172 9850.6533203125 131.89833068847656 5360.73193359375 132.15907287597656 5771.427734375 133.98826599121094 11679.28125 134.00872802734375 16359.1240234375 134.03488159179688 4937.1455078125 134.04115295410156 5457.45068359375 134.06594848632812 4559.966796875 134.0750732421875 9491.0830078125 134.10011291503906 6399.658203125 134.11062622070312 5061.7158203125 134.11880493164062 5732.98974609375 134.15557861328125 6873.78515625 150.06814575195312 6583.453125 157.33795166015625 4909.9423828125 157.466796875 7206.4736328125 166.22557067871094 6466.36669921875 166.49822998046875 6986.9140625 185.7279815673828 4649.599609375 192.3609161376953 8053.72802734375 193.63633728027344 5434.65283203125 198.3617706298828 9606.216796875 199.1339569091797 9625.9228515625 200.13462829589844 6704.650390625 200.15347290039062 8215.599609375 200.17294311523438 10062.884765625 200.1864776611328 7239.61279296875 200.2200164794922 8202.0244140625 200.29212951660156 12847.7236328125 200.31993103027344 11712.015625 200.34117126464844 7946.03955078125 200.37257385253906 8689.9189453125 200.40187072753906 7896.0322265625 200.4246826171875 6381.86279296875 205.21585083007812 5982.28564453125 214.33253479003906 6757.85107421875 233.15504455566406 608036.625 247.1341552734375 11426.7294921875 259.7286376953125 10087.3212890625 270.4115295410156 5739.125 271.2602233886719 15379.84375 272.4422912597656 4888.9990234375 273.6094970703125 10092.740234375 279.8164367675781 6123.93017578125 283.8634338378906 11513.263671875 288.6630554199219 5194.22119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677547 PEPMASS=555.297546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677547 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677547 SCANS=1049 149.74313354492188 5376.95947265625 157.46466064453125 9608.72265625 163.0765838623047 26778.94921875 165.09266662597656 10402.8720703125 167.10812377929688 15014.8857421875 176.08438110351562 14670.4619140625 188.21534729003906 5483.94970703125 189.44915771484375 7006.9580078125 192.20957946777344 5614.86962890625 192.3615264892578 9119.095703125 198.36300659179688 8789.2451171875 199.13270568847656 12230.662109375 200.18209838867188 9149.9345703125 200.23211669921875 15367.5712890625 200.266845703125 13242.765625 200.33316040039062 11917.6533203125 200.36355590820312 6615.001953125 200.41539001464844 8736.9453125 200.44322204589844 7420.01904296875 200.46937561035156 5382.873046875 200.50083923339844 6776.8486328125 205.12319946289062 11559.4404296875 205.216552734375 10396.169921875 213.0877685546875 4955.99755859375 218.1304931640625 10878.4072265625 223.50772094726562 4959.5859375 232.14820861816406 6693.83544921875 233.15509033203125 935428.1875 247.13330078125 9324.681640625 259.72698974609375 10915.7939453125 261.079345703125 5816.8232421875 271.2584533691406 15323.12109375 273.6108093261719 9275.3701171875 274.9928894042969 4993.43994140625 276.94158935546875 12278.408203125 276.95458984375 8202.861328125 276.9658203125 6333.248046875 276.9841003417969 14050.3759765625 277.0115051269531 18716.044921875 277.022216796875 11218.0546875 277.03826904296875 14673.0458984375 277.05279541015625 18431.818359375 277.0655517578125 16463.494140625 277.08026123046875 20063.0625 277.0941467285156 17633.76171875 277.14453125 3431240.75 277.1918640136719 14594.5068359375 277.2057189941406 19485.5 277.21881103515625 17232.7421875 277.2340087890625 19068.767578125 277.2455139160156 12268.1591796875 277.26190185546875 14980.0888671875 277.2738342285156 10584.326171875 277.2905578613281 16908.529296875 277.3177795410156 9625.3154296875 277.3297119140625 6458.8359375 277.3462219238281 11166.087890625 283.86444091796875 12859.146484375 330.96685791015625 9339.5771484375 331.04681396484375 5516.57080078125 331.1822814941406 7090.28759765625 331.2403259277344 5534.15576171875 339.2350158691406 13797.560546875 340.8455810546875 31783.09375 340.9550476074219 6859.6103515625 354.2998962402344 15746.42578125 368.59832763671875 5130.560546875 376.52423095703125 5582.36083984375 410.9024963378906 6748.36962890625 482.23931884765625 13921.9267578125 565.230712890625 7222.7841796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677548 PEPMASS=577.279236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677548 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677548 SCANS=1050 157.4674072265625 7045.06494140625 163.0762939453125 62544.68359375 172.13720703125 7062.384765625 192.36155700683594 11491.8583984375 198.35919189453125 9108.6591796875 199.1341552734375 12424.427734375 200.18258666992188 6081.13427734375 200.19532775878906 10462.7978515625 200.23135375976562 9323.5654296875 200.254150390625 7664.75341796875 200.29473876953125 8530.404296875 200.31594848632812 9410.5869140625 200.33692932128906 5781.3505859375 200.36659240722656 14172.12109375 200.38763427734375 5229.3408203125 200.4002227783203 6229.8291015625 200.4490966796875 10099.466796875 200.53013610839844 9232.8271484375 200.6029510498047 4837.81005859375 205.21226501464844 8025.63232421875 233.15367126464844 65953.7734375 259.7218322753906 11127.64453125 271.25982666015625 15584.0439453125 277.144287109375 112144.4765625 279.22613525390625 5725.07470703125 280.1607360839844 5946.75634765625 283.863525390625 13204.1748046875 284.1051940917969 5940.263671875 299.0574951171875 11435.6767578125 299.1265563964844 1751376.125 299.1984558105469 9553.1142578125 299.21710205078125 6076.9404296875 299.22979736328125 6842.54931640625 324.328369140625 5969.23193359375 331.03070068359375 5012.8271484375 331.09210205078125 7149.47705078125 331.21044921875 5729.2109375 339.2266540527344 14709.31640625 340.79248046875 6782.07080078125 340.8429870605469 33493.72265625 354.29791259765625 17299.4609375 410.9041442871094 7925.63037109375 436.78582763671875 5120.6591796875 454.64044189453125 5073.19677734375 461.72930908203125 7455.5419921875 482.2341613769531 15961.587890625 565.2380981445312 6787.34228515625 573.906982421875 19269.45703125 578.7279663085938 4761.02734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677549 PEPMASS=277.144623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677549 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677549 SCANS=1367 67.69639587402344 4500.95947265625 71.773681640625 9221.904296875 71.77721405029297 13032.330078125 71.79142761230469 19377.70703125 71.79671478271484 15689.3935546875 71.8037338256836 18680.26953125 71.81230163574219 10384.9873046875 71.81623840332031 8744.2109375 71.82125091552734 7596.861328125 71.82868194580078 16767.947265625 71.8353500366211 10227.6376953125 71.83985137939453 14448.9541015625 71.84906005859375 13502.33984375 71.85758209228516 9926.8828125 71.86772155761719 10128.1591796875 71.87471008300781 7452.69482421875 71.88157653808594 6922.49609375 71.89203643798828 5870.00927734375 85.20713806152344 16935.8046875 85.21206665039062 6775.30712890625 85.22242736816406 5322.1298828125 88.29591369628906 5237.267578125 95.55177307128906 6110.65673828125 95.57323455810547 9998.63671875 95.57939910888672 18005.822265625 95.5930404663086 12912.638671875 95.60503387451172 9916.8271484375 95.6109390258789 8098.89599609375 95.62052154541016 8777.73828125 95.6327133178711 10012.5615234375 95.6409683227539 8175.06201171875 95.6478271484375 10264.736328125 95.67900848388672 10607.638671875 95.68494415283203 7321.2734375 95.70687866210938 5161.92919921875 95.71942138671875 5112.01513671875 98.15484619140625 5599.89599609375 119.32218933105469 5192.55615234375 133.48460388183594 8107.115234375 133.4940185546875 10918.9130859375 133.5069580078125 7426.984375 133.52645874023438 9289.2900390625 133.5391387939453 9068.92578125 133.55062866210938 9963.205078125 133.5740966796875 6154.31494140625 133.5872344970703 6729.390625 133.60398864746094 9277.205078125 133.63426208496094 4174.21630859375 137.69432067871094 5941.35498046875 157.4089813232422 5605.6650390625 166.6096649169922 6693.5439453125 173.541015625 6415.63134765625 185.06948852539062 5122.9375 192.2886505126953 8612.33984375 196.49876403808594 5078.673828125 198.76168823242188 8198.9140625 199.3740234375 8841.14453125 199.39491271972656 15139.392578125 199.47817993164062 17836.3984375 199.519775390625 9085.4228515625 199.55499267578125 11681.056640625 199.56907653808594 9768.484375 199.59820556640625 10881.3935546875 199.62547302246094 5647.00341796875 199.65689086914062 9765.8095703125 199.6814422607422 8854.515625 199.76113891601562 6122.9765625 205.15972900390625 123446.15625 205.69097900390625 8014.423828125 233.15484619140625 175201.1875 241.70526123046875 6244.91748046875 258.7802734375 4854.955078125 260.3274230957031 6897.77783203125 271.15936279296875 15329.4833984375 274.0021667480469 5530.8115234375 274.683837890625 5611.85498046875 279.23919677734375 4932.30322265625 280.6767883300781 5516.76220703125 281.1341552734375 5124.97119140625 283.86376953125 17010.337890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677550 PEPMASS=555.296448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677550 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677550 SCANS=1163 144.18162536621094 5259.15966796875 152.74156188964844 5002.755859375 163.0767364501953 20762.5390625 165.09182739257812 11276.0146484375 166.60067749023438 7377.11865234375 167.1084747314453 12127.38671875 176.08409118652344 18343.166015625 176.23733520507812 4990.248046875 184.71749877929688 4962.8017578125 191.68850708007812 5475.2587890625 192.32049560546875 8376.0107421875 198.7626190185547 8233.4208984375 199.46141052246094 5878.13427734375 199.47732543945312 15259.6318359375 199.5038299560547 7949.55126953125 199.5585479736328 15629.51171875 199.63258361816406 12752.8876953125 199.66934204101562 5745.4697265625 199.71432495117188 13072.98828125 199.7499237060547 8163.7060546875 199.8003692626953 5679.34912109375 205.12425231933594 10949.4677734375 205.67837524414062 9158.7451171875 218.13043212890625 14267.8720703125 233.15487670898438 876642.1875 234.2912139892578 4792.5732421875 247.13381958007812 11969.2548828125 260.3146667480469 7563.083984375 267.1302795410156 4695.29541015625 271.20184326171875 14205.87109375 271.235107421875 4392.9541015625 273.614013671875 6652.6142578125 276.98297119140625 11374.228515625 276.9967956542969 10848.40234375 277.00885009765625 8779.7109375 277.02496337890625 17470.521484375 277.03814697265625 15005.53515625 277.0519104003906 16435.517578125 277.06695556640625 21810.423828125 277.0789794921875 17847.458984375 277.0941162109375 20287.60546875 277.1443176269531 3442244.75 277.1924743652344 16698.912109375 277.2055969238281 21324.1171875 277.2197265625 20151.599609375 277.2318115234375 13916.1171875 277.24853515625 22606.224609375 277.2901916503906 12726.0556640625 277.30010986328125 7692.54443359375 277.31793212890625 14726.359375 277.3459167480469 11202.7265625 277.35699462890625 6120.54296875 280.57781982421875 6858.31494140625 283.8632507324219 12888.5283203125 329.8768005371094 8228.7333984375 330.03253173828125 5630.12109375 339.2782897949219 6202.251953125 340.0015869140625 13888.22265625 340.7066955566406 5854.76123046875 340.73040771484375 5401.49658203125 340.787109375 35794.52734375 354.2217712402344 17808.541015625 416.62969970703125 5793.330078125 462.7792053222656 7739.65625 482.12939453125 11566.71484375 530.6484375 6405.0732421875 565.18798828125 7058.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677551 PEPMASS=577.27887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677551 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677551 SCANS=1166 161.2074432373047 5497.59228515625 163.07630920410156 72298.203125 166.60118103027344 8801.8115234375 173.54983520507812 6806.3466796875 191.07411193847656 8790.216796875 191.08909606933594 14451.7705078125 191.10777282714844 15652.4052734375 191.12234497070312 16298.1845703125 192.30126953125 11083.5224609375 198.6803741455078 5665.94580078125 198.76351928710938 7889.2919921875 198.8129425048828 5945.36962890625 199.45880126953125 10836.833984375 199.4752197265625 6229.72900390625 199.49327087402344 8030.6923828125 199.52378845214844 10948.8115234375 199.5572509765625 13740.15234375 199.58392333984375 14360.125 199.62112426757812 10028.8369140625 199.63864135742188 6053.37060546875 199.65599060058594 7748.2939453125 199.71768188476562 6332.92236328125 199.73660278320312 10141.62890625 201.44058227539062 5366.71728515625 205.68017578125 7135.87548828125 212.28720092773438 5023.2373046875 233.15464782714844 64480.46484375 250.15252685546875 5578.18701171875 260.3141784667969 9161.111328125 271.1758117675781 15918.9248046875 276.42572021484375 5682.50048828125 277.1445617675781 115620.4921875 280.5148620605469 6610.12548828125 280.5544128417969 4949.08251953125 280.8533020019531 5479.66015625 283.8637390136719 18555.068359375 284.1029968261719 8057.0029296875 299.0148620605469 4982.1494140625 299.0448303222656 7407.9775390625 299.05792236328125 9906.4931640625 299.1260681152344 1725828.75 299.200439453125 6891.85986328125 299.2287292480469 7431.60791015625 299.2452392578125 7830.60498046875 306.8960876464844 6021.03271484375 317.13189697265625 7706.49267578125 340.0024719238281 14062.9794921875 340.7842102050781 35222.359375 340.88555908203125 6058.81640625 354.1902160644531 16541.462890625 410.7741394042969 6113.6982421875 482.0935363769531 11803.5087890625 498.09912109375 5524.0224609375 573.7282104492188 21096.87890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677552 PEPMASS=277.144562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677552 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677552 SCANS=1144 71.72947692871094 7585.732421875 71.73360443115234 13352.32421875 71.7379150390625 7775.22802734375 71.74707794189453 7775.455078125 71.75137329101562 25936.0703125 71.7566909790039 12510.2412109375 71.76400756835938 15524.033203125 71.76931762695312 14251.7001953125 71.77298736572266 9805.0654296875 71.78272247314453 10718.90234375 71.7901611328125 11932.9482421875 71.79558563232422 12739.166015625 71.8058853149414 7745.08935546875 71.80753326416016 7094.685546875 71.8176040649414 7314.38720703125 71.82402801513672 9420.1181640625 71.82854461669922 8083.51708984375 71.83434295654297 7877.4814453125 71.841796875 9665.5888671875 71.85240936279297 5497.40283203125 71.85879516601562 9084.1650390625 71.86397552490234 6988.2802734375 73.92108154296875 5076.27392578125 85.19618225097656 6769.73193359375 85.20037078857422 12477.740234375 85.21279907226562 4849.02587890625 86.55457305908203 5105.85888671875 87.3382797241211 5429.552734375 90.96463775634766 4200.3671875 94.19953918457031 4222.79150390625 94.92505645751953 4458.18994140625 95.52033233642578 11588.9111328125 95.52626037597656 13180.76171875 95.53996276855469 8588.6669921875 95.54695129394531 7358.4052734375 95.55111694335938 6272.69189453125 95.56859588623047 5561.083984375 95.58090209960938 12602.8935546875 95.59928894042969 5926.32666015625 95.6082992553711 8454.806640625 95.62690734863281 9593.46484375 95.63199615478516 8665.97265625 95.6549072265625 5242.04541015625 95.6597900390625 8798.3955078125 95.68029022216797 5535.2412109375 98.20299530029297 4636.54052734375 99.04573822021484 8670.0234375 99.45489501953125 4687.15234375 133.40907287597656 10274.5908203125 133.42031860351562 9457.6318359375 133.4427490234375 7030.15673828125 133.45143127441406 9434.8359375 133.46620178222656 8670.3818359375 133.4792022705078 9589.529296875 133.5000457763672 9552.875 133.53041076660156 9041.5263671875 150.7523651123047 5674.47265625 166.60740661621094 7430.06884765625 170.9899139404297 6058.869140625 173.50038146972656 6249.22216796875 178.2207489013672 4355.68994140625 180.1773223876953 5184.853515625 192.24708557128906 6807.42529296875 198.78807067871094 8223.2060546875 199.26358032226562 5730.72314453125 199.2872772216797 11023.783203125 199.32627868652344 7517.5546875 199.36740112304688 15018.27734375 199.39849853515625 6406.28662109375 199.43348693847656 11117.8359375 199.4636688232422 5726.01123046875 199.4882049560547 13558.80859375 199.51473999023438 8341.2216796875 199.5733184814453 17452.9609375 199.6535186767578 6963.7548828125 205.68650817871094 9578.353515625 220.97329711914062 4722.30029296875 233.15499877929688 548497.0625 247.13409423828125 7340.31298828125 260.3250732421875 9372.138671875 271.09613037109375 9339.2900390625 280.16644287109375 4795.97314453125 283.8641662597656 15497.564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677553 PEPMASS=555.297424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677553 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677553 SCANS=1182 163.07652282714844 21330.171875 165.09213256835938 10136.888671875 167.1071319580078 16977.740234375 176.0836639404297 17624.060546875 180.90704345703125 4393.3798828125 192.25160217285156 6481.0009765625 198.1538848876953 4952.20654296875 198.78366088867188 8889.611328125 199.2404327392578 4864.978515625 199.3018035888672 6684.431640625 199.32662963867188 14652.01171875 199.35305786132812 6739.15576171875 199.36000061035156 6774.51220703125 199.38131713867188 9878.939453125 199.4092254638672 10819.6015625 199.44140625 11339.806640625 199.474609375 8328.84375 199.49041748046875 10159.046875 199.5579833984375 8215.322265625 199.5731964111328 18062.3046875 199.60784912109375 7736.38232421875 199.65542602539062 5642.33837890625 205.1235809326172 13865.2265625 214.353759765625 5189.36181640625 218.13165283203125 12259.662109375 224.6014404296875 4500.3798828125 233.1549530029297 968535.8125 247.1339569091797 7653.01025390625 260.3336181640625 8686.9541015625 271.1026611328125 12526.6708984375 276.927490234375 10110.4375 276.9407653808594 9070.97265625 276.953857421875 8382.962890625 276.98309326171875 14321.4111328125 276.9963073730469 13156.947265625 277.01092529296875 15835.3623046875 277.02294921875 12550.5380859375 277.0386657714844 19209.564453125 277.05255126953125 21075.650390625 277.0655212402344 20682.068359375 277.0805358886719 26854.0 277.09375 21720.291015625 277.1444091796875 4014968.5 277.1925354003906 21755.552734375 277.2044372558594 19695.76953125 277.2196960449219 23833.09765625 277.2336120605469 21795.90234375 277.2463073730469 16160.0087890625 277.2613830566406 17105.828125 277.27569580078125 17136.873046875 277.2885437011719 12576.388671875 277.3034973144531 13259.552734375 277.3172302246094 11757.1416015625 277.3304748535156 10068.75 277.3454895019531 9920.9833984375 277.3590087890625 10294.5849609375 277.4018859863281 9148.1767578125 277.4121398925781 5023.08447265625 279.7802734375 8889.7197265625 280.82635498046875 5100.17333984375 280.88409423828125 4860.19091796875 283.8639831542969 19613.103515625 329.5494079589844 5812.763671875 329.6325988769531 6947.28662109375 330.91949462890625 5522.40966796875 340.0271911621094 14781.0380859375 340.80902099609375 34166.98046875 354.0947570800781 13918.2802734375 462.81158447265625 7896.94775390625 474.9523620605469 9507.0673828125 481.96435546875 14086.9609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677554 PEPMASS=577.279114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677554 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677554 SCANS=1184 151.427978515625 5361.1767578125 163.07626342773438 63381.47265625 178.8971405029297 4923.10791015625 192.3072052001953 9398.16015625 198.7850341796875 8160.4873046875 199.25843811035156 10347.82421875 199.27671813964844 12246.8291015625 199.30638122558594 7047.6787109375 199.33180236816406 5794.93310546875 199.35833740234375 12624.1611328125 199.37640380859375 9183.21484375 199.41944885253906 7115.17578125 199.446533203125 8621.037109375 199.47076416015625 10065.7939453125 199.48789978027344 7313.8173828125 199.5517578125 9389.1279296875 199.5736846923828 14779.44921875 199.63272094726562 4987.14892578125 205.68165588378906 6404.62451171875 233.1553497314453 59351.63671875 236.57992553710938 5127.837890625 239.246337890625 4838.52978515625 256.19940185546875 5818.20458984375 260.317138671875 10126.208984375 261.441650390625 6027.16650390625 270.976318359375 4975.00341796875 271.1851501464844 16125.2880859375 277.144287109375 97120.640625 278.1419982910156 6564.8486328125 280.6488342285156 8404.4501953125 283.8638916015625 13839.4736328125 284.1036682128906 6470.8681640625 291.40753173828125 4818.3427734375 299.0423278808594 9127.2724609375 299.06103515625 6184.146484375 299.0712585449219 5682.12158203125 299.12640380859375 1688217.125 299.185791015625 8023.15673828125 299.19866943359375 11141.8359375 299.21746826171875 6142.38037109375 299.2321472167969 5335.74853515625 299.2452392578125 5946.20654296875 329.364501953125 6165.39208984375 329.5236511230469 7461.91015625 329.74072265625 9466.3671875 331.057861328125 5703.31591796875 340.0038146972656 13761.7783203125 340.7928161621094 24924.451171875 340.82080078125 16715.1640625 340.89208984375 5282.10986328125 354.20135498046875 17751.814453125 388.06475830078125 4983.29052734375 462.7935791015625 8557.7568359375 465.0762939453125 5700.1298828125 474.9616394042969 11219.7158203125 482.1101379394531 12228.5869140625 506.331787109375 5316.52392578125 573.7488403320312 17093.724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677555 PEPMASS=277.144562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677555 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677555 SCANS=1163 66.39445495605469 5714.69970703125 69.84134674072266 4997.306640625 71.58222961425781 9244.482421875 71.58717346191406 9156.751953125 71.58934783935547 9176.455078125 71.59374237060547 4677.3896484375 71.59947204589844 17697.68359375 71.60731506347656 16634.673828125 71.61473083496094 13986.068359375 71.62095642089844 15462.232421875 71.64036560058594 11730.40625 71.64508056640625 12011.109375 71.65087890625 14381.8212890625 71.65616607666016 11929.1943359375 71.67316436767578 10298.3349609375 71.67713928222656 5893.71044921875 71.68362426757812 7685.04052734375 71.69078063964844 4798.38330078125 71.69551086425781 5114.95361328125 71.7010269165039 7691.78173828125 71.7107925415039 7680.27197265625 71.71853637695312 6044.927734375 85.20787048339844 11805.3818359375 85.21275329589844 6633.93310546875 86.51091003417969 5330.1611328125 88.3574447631836 6232.896484375 94.93494415283203 5094.00732421875 95.3044204711914 4953.22509765625 95.31747436523438 12835.8310546875 95.32378387451172 10953.0126953125 95.3311996459961 14222.048828125 95.3441162109375 14413.35546875 95.3510513305664 8554.947265625 95.37825012207031 10234.4541015625 95.38721466064453 8112.0341796875 95.39690399169922 9255.95703125 95.40570068359375 7473.85107421875 95.41138458251953 5193.9912109375 95.43739318847656 11195.576171875 95.46468353271484 7713.13525390625 95.49015808105469 7793.87548828125 95.51953887939453 4882.1259765625 99.04546356201172 125942.0390625 100.56861877441406 4960.4619140625 127.07684326171875 9768.689453125 133.1378631591797 11214.849609375 133.15916442871094 8946.7197265625 133.18319702148438 7539.62646484375 133.19412231445312 7130.30224609375 133.20628356933594 5327.01806640625 133.21568298339844 8951.1005859375 133.2360076904297 5696.373046875 133.26535034179688 9267.76953125 133.3112335205078 7841.07568359375 137.06089782714844 25522.2109375 150.06881713867188 221189.90625 163.07623291015625 8997.6474609375 165.0923614501953 77953.328125 166.6249542236328 6869.3251953125 167.1079559326172 77252.8203125 169.90919494628906 5027.21337890625 170.98007202148438 5773.46533203125 192.27932739257812 9988.353515625 198.85791015625 5755.19140625 198.87484741210938 10262.6376953125 198.88877868652344 7749.8642578125 198.91319274902344 12813.0595703125 198.96450805664062 14534.048828125 198.9875946044922 9848.65234375 199.03475952148438 11750.666015625 199.05804443359375 9026.2099609375 199.0767059326172 8579.033203125 199.10377502441406 7541.44384765625 199.1397705078125 7095.5908203125 199.17494201660156 4916.171875 199.58834838867188 9962.921875 205.12351989746094 76390.4296875 205.70907592773438 8120.05126953125 214.23855590820312 5579.3740234375 215.1448974609375 6645.19189453125 218.13119506835938 13708.5244140625 229.51028442382812 4386.1337890625 232.93881225585938 4566.52734375 232.94630432128906 7165.4775390625 232.96754455566406 9521.3681640625 233.02357482910156 8618.4111328125 233.03338623046875 9910.1875 233.04478454589844 10555.5361328125 233.0547637939453 13354.1083984375 233.06558227539062 14341.6318359375 233.07650756835938 15753.5869140625 233.0869598388672 18085.677734375 233.100341796875 16750.865234375 233.10763549804688 23075.125 233.1185760498047 10954.396484375 233.1549072265625 3810145.25 233.1934051513672 26962.080078125 233.215087890625 21682.751953125 233.2267608642578 17169.58203125 233.2378692626953 13991.3369140625 233.2475128173828 15865.5400390625 233.2686309814453 13021.8154296875 233.2833709716797 8293.8671875 233.29046630859375 10896.1845703125 233.30264282226562 7781.3466796875 233.31246948242188 8139.205078125 233.333740234375 8033.57177734375 233.34640502929688 5159.779296875 233.3562774658203 5393.55859375 233.36647033691406 6866.9296875 234.98472595214844 5381.09521484375 239.63499450683594 6636.67578125 247.13394165039062 48590.69921875 260.34930419921875 11746.7529296875 260.70220947265625 5111.0419921875 271.1414489746094 12644.4267578125 273.6105041503906 8704.888671875 279.2086181640625 5495.19384765625 279.5126647949219 6398.91845703125 280.0080261230469 6053.63916015625 283.8639221191406 19118.2734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677556 PEPMASS=555.29718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677556 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677556 SCANS=1167 163.0760955810547 19434.16015625 165.093017578125 7513.91259765625 166.6252899169922 6724.3125 167.10748291015625 16029.521484375 176.0843963623047 17259.998046875 185.07801818847656 5199.974609375 192.28199768066406 8383.986328125 198.79638671875 7754.4287109375 198.86550903320312 9408.0615234375 198.88560485839844 6208.96484375 198.91156005859375 7055.134765625 198.91897583007812 8102.87841796875 198.9627227783203 12349.392578125 198.9911346435547 10519.3798828125 199.02938842773438 14844.013671875 199.07476806640625 6391.3056640625 199.1034698486328 7305.90625 199.18350219726562 5633.3203125 199.19615173339844 4797.3212890625 199.5108642578125 5247.90478515625 199.58897399902344 11128.9853515625 205.12350463867188 11466.1416015625 218.13076782226562 16139.0849609375 221.90650939941406 5353.166015625 232.1478729248047 9377.8056640625 233.15478515625 1014835.9375 247.13479614257812 12588.96875 260.3499755859375 12615.8642578125 270.2962951660156 6123.04345703125 271.1484375 11424.8740234375 276.9696044921875 13705.6533203125 276.98028564453125 9325.3134765625 277.010498046875 14887.05859375 277.0243835449219 16797.48046875 277.0383605957031 18653.173828125 277.0525817871094 21115.109375 277.0659484863281 19494.478515625 277.0796203613281 22634.330078125 277.0949401855469 29705.373046875 277.1442565917969 4016450.25 277.19036865234375 14189.525390625 277.20587158203125 26145.927734375 277.2193908691406 23152.46484375 277.2331237792969 20093.08203125 277.24761962890625 19794.408203125 277.2606506347656 14850.5625 277.2896728515625 15579.3037109375 277.3026428222656 11719.748046875 277.3315734863281 11948.0224609375 277.3436279296875 8330.201171875 277.41607666015625 9688.2333984375 282.2671203613281 5760.068359375 283.8638916015625 18660.224609375 328.89117431640625 6606.20166015625 329.02056884765625 9573.044921875 340.0437316894531 12951.552734375 340.77923583984375 6391.16845703125 340.8528747558594 33619.15234375 348.9415283203125 5702.59814453125 354.1532897949219 16524.498046875 382.7164001464844 5754.1611328125 462.843994140625 10156.05859375 474.9349060058594 8723.71875 475.01336669921875 5842.14892578125 482.0433349609375 11771.9296875 511.9256896972656 5243.26220703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677557 PEPMASS=577.278992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Alfa_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Alfa_CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C INCHI=InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) INCHIAUX=AXODOWFEFKOVSH-UHFFFAOYSA-N PUBMED=9943542.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677557 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677557 SCANS=1168 163.07606506347656 64924.5 166.6221466064453 7496.90283203125 173.94989013671875 4293.185546875 178.49765014648438 5038.64013671875 191.06666564941406 6670.1357421875 191.08340454101562 15052.41796875 191.10006713867188 19839.021484375 191.11557006835938 20990.767578125 191.12696838378906 20720.39453125 191.15313720703125 9226.1875 192.10226440429688 5981.97265625 193.29226684570312 4464.24365234375 197.46493530273438 5124.046875 198.8802032470703 14007.8037109375 198.92486572265625 5455.62744140625 198.95947265625 13306.7783203125 198.99888610839844 8102.80419921875 199.04942321777344 13030.23046875 199.07614135742188 6371.486328125 199.13182067871094 9769.744140625 199.5914306640625 10848.76953125 233.155029296875 57827.86328125 260.34552001953125 6036.05859375 271.147705078125 10034.3115234375 277.14447021484375 107704.2734375 280.723876953125 5046.28564453125 283.8634338378906 16428.251953125 284.10833740234375 7414.4169921875 285.3006896972656 5170.06201171875 299.028076171875 6735.39501953125 299.043701171875 7634.9833984375 299.05950927734375 7704.94970703125 299.0722351074219 7490.57470703125 299.1263122558594 1752832.5 299.1868591308594 7131.00830078125 299.1986999511719 9070.650390625 299.2292175292969 9130.4736328125 317.13385009765625 6839.4921875 328.7373046875 6684.357421875 328.9197692871094 8894.6904296875 329.344482421875 5890.45263671875 340.045654296875 14446.4365234375 340.7696228027344 5399.2734375 340.8554382324219 28678.03515625 340.90936279296875 8513.1845703125 354.1314392089844 12306.6650390625 395.1622009277344 6792.171875 462.83929443359375 9687.2021484375 482.02166748046875 8802.625 528.0324096679688 6267.23193359375 565.1365966796875 7507.12353515625 573.6458740234375 17810.84375 END IONS BEGIN IONS TITLE=CCMSLIB00006677558 PEPMASS=295.069397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677558 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677558 SCANS=705 71.27571105957031 4697.7412109375 71.37688446044922 16131.3017578125 71.38155364990234 11800.08984375 71.38501739501953 7000.91796875 71.39354705810547 23011.720703125 71.39962768554688 9966.244140625 71.40353393554688 9786.1298828125 71.40657806396484 11910.158203125 71.41056823730469 16474.37890625 71.42317962646484 8602.2373046875 71.43143463134766 10374.7978515625 71.442138671875 8770.76171875 71.44847869873047 11888.8701171875 71.45245361328125 6296.2841796875 71.45630645751953 10528.013671875 71.46646881103516 7194.9013671875 71.47005462646484 11061.84765625 71.47396087646484 11444.5654296875 71.47968292236328 7097.88037109375 71.49159240722656 10417.27734375 71.5091781616211 7311.390625 73.97152709960938 4520.51171875 74.43789672851562 5479.2568359375 74.77275848388672 5161.5888671875 77.20001220703125 4629.03271484375 78.40442657470703 5684.82275390625 85.24911499023438 4142.3974609375 85.25382995605469 6677.91162109375 85.26174926757812 11041.3515625 85.27128601074219 5478.7265625 86.21443176269531 4788.64990234375 86.2249526977539 5315.1181640625 88.36375427246094 6161.00634765625 89.44984436035156 5124.44873046875 91.01622772216797 6203.09521484375 91.08113861083984 4693.41357421875 92.05070495605469 18540.6328125 95.0189437866211 5158.26513671875 95.02671813964844 10096.5830078125 95.0469741821289 13623.9326171875 95.05352783203125 9302.689453125 95.06409454345703 10717.361328125 95.07074737548828 10496.9306640625 95.08179473876953 5679.15234375 95.09086608886719 11123.9345703125 95.10210418701172 10864.521484375 95.11843872070312 8532.9248046875 95.12984466552734 6891.21533203125 95.13549041748047 9918.919921875 95.16191101074219 9692.91015625 95.1698226928711 6196.11376953125 95.18920135498047 7950.00537109375 95.19538116455078 5654.75048828125 97.31914520263672 5090.72412109375 102.69529724121094 5698.60986328125 102.7523193359375 5122.7626953125 105.11929321289062 5035.45068359375 118.94445037841797 5721.4189453125 131.23402404785156 7316.25341796875 132.7388153076172 9252.513671875 132.74664306640625 11318.1455078125 132.75901794433594 6519.9912109375 132.76893615722656 9538.861328125 132.78219604492188 5588.0810546875 132.789306640625 7747.42529296875 132.81410217285156 6830.20751953125 132.84263610839844 10811.1630859375 132.9304962158203 6449.14794921875 134.3125 4252.6298828125 136.0404052734375 308596.625 158.67288208007812 4730.306640625 162.97314453125 4344.22412109375 170.25177001953125 5152.728515625 192.30514526367188 10550.099609375 198.28099060058594 10871.8037109375 198.30084228515625 12759.8125 198.35513305664062 10798.9462890625 198.3844757080078 9722.3212890625 198.40345764160156 8798.654296875 198.44651794433594 9986.7275390625 198.4558868408203 9630.63671875 198.5366668701172 11325.6845703125 198.6188201904297 6786.30126953125 198.7550811767578 5603.953125 198.81869506835938 7083.90478515625 199.61508178710938 11968.1708984375 205.58706665039062 9555.271484375 225.36471557617188 5183.9658203125 239.3420867919922 4739.10205078125 250.1508026123047 5882.22412109375 260.195068359375 9536.3916015625 271.1811828613281 15926.142578125 276.9473571777344 5113.92822265625 283.86236572265625 17835.75390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677559 PEPMASS=136.04039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677559 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677559 SCANS=787 55.62693405151367 9349.0947265625 55.62922668457031 7427.705078125 55.63322067260742 7627.4609375 55.639408111572266 24701.837890625 55.64525604248047 15820.056640625 55.64903259277344 17480.58984375 55.65205764770508 40611.21484375 55.65675354003906 17547.90625 55.6596794128418 26178.03515625 55.663856506347656 12742.076171875 55.66704177856445 22022.12890625 55.67024612426758 11561.0322265625 55.67292022705078 12470.173828125 55.67793273925781 13967.724609375 55.6805419921875 22219.009765625 55.682865142822266 25673.947265625 55.688026428222656 7639.263671875 55.6912956237793 13517.068359375 55.69438934326172 16141.763671875 55.70155715942383 12405.15234375 55.70528030395508 11393.544921875 55.708255767822266 13161.4482421875 55.713645935058594 10013.0126953125 55.71677780151367 13449.6533203125 55.720184326171875 13858.9033203125 55.7259635925293 9760.7333984375 55.72898864746094 9466.0908203125 55.73225402832031 11667.7998046875 55.741249084472656 6376.8125 55.74585723876953 4753.4990234375 55.7532844543457 5997.4580078125 55.75754165649414 5649.00634765625 61.15951156616211 4995.6796875 62.30302429199219 5528.09130859375 71.44499969482422 6334.986328125 71.45960235595703 8913.53515625 71.46273803710938 9477.78125 71.46770477294922 6515.96435546875 71.4780502319336 22099.52734375 71.48432922363281 8019.21044921875 71.4902114868164 20836.50390625 71.4959487915039 10251.0810546875 71.5015869140625 7816.283203125 71.50850677490234 10955.8896484375 71.51687622070312 17511.59765625 71.52916717529297 7316.65283203125 71.54199981689453 9287.8017578125 71.55005645751953 7272.181640625 71.55516815185547 10952.546875 71.55985260009766 8004.16552734375 71.56512451171875 6324.515625 71.568115234375 9767.48828125 71.57299041748047 7982.3388671875 71.57746124267578 5284.5634765625 71.58566284179688 7722.12939453125 71.59020233154297 5407.86474609375 76.73452758789062 4225.97802734375 85.26985168457031 15307.0595703125 85.290283203125 6401.62109375 86.27767181396484 4645.7587890625 86.51292419433594 5581.62060546875 88.49610900878906 5363.16064453125 88.5577621459961 4462.22509765625 92.0509262084961 23027.462890625 92.826904296875 4776.5576171875 95.13357543945312 6770.5576171875 95.15522766113281 9002.28125 95.16148376464844 14947.275390625 95.1692886352539 6878.63037109375 95.17520904541016 14171.2314453125 95.20294189453125 14939.9638671875 95.21589660644531 12941.6396484375 95.23538208007812 8703.0859375 95.24443817138672 5497.3466796875 95.26219940185547 11097.1513671875 95.27432250976562 5643.55322265625 95.2885971069336 6426.216796875 95.29479217529297 7588.81298828125 95.31722259521484 5757.3564453125 95.68325805664062 4864.5859375 102.70516967773438 7037.1630859375 122.81068420410156 4884.849609375 131.24295043945312 6111.208984375 132.89846801757812 8537.5048828125 132.9122314453125 8447.150390625 132.922607421875 6409.86328125 132.9355926513672 6254.6669921875 132.9432373046875 8151.72705078125 132.95779418945312 9191.515625 132.96827697753906 10154.400390625 132.99203491210938 7537.44140625 133.0216522216797 9191.0166015625 133.06600952148438 5875.55078125 147.28224182128906 6190.44482421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677560 PEPMASS=295.069397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677560 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677560 SCANS=694 71.47062683105469 4235.28125 71.47883605957031 6425.802734375 71.48286437988281 8768.2861328125 71.49098205566406 17531.03125 71.49591827392578 7353.0625 71.49952697753906 10936.16015625 71.50303649902344 11610.150390625 71.50880432128906 17053.796875 71.51538848876953 11131.6787109375 71.52997589111328 6258.09619140625 71.5385513305664 19211.505859375 71.54332733154297 10349.498046875 71.54856872558594 14635.7353515625 71.55419158935547 10503.1259765625 71.5682144165039 14426.5166015625 71.58197021484375 8276.740234375 71.58610534667969 15622.3349609375 71.60336303710938 8060.83935546875 71.61073303222656 7225.37451171875 71.6328125 5019.75634765625 72.26991271972656 5070.19970703125 73.47859954833984 4567.13525390625 73.47981262207031 4564.37841796875 77.8022689819336 4457.28857421875 85.25735473632812 4320.37158203125 85.26301574707031 13468.2294921875 86.37422180175781 4778.27392578125 88.64720153808594 4590.96875 92.05049133300781 13156.7548828125 95.16179656982422 5110.3388671875 95.17433166503906 9424.908203125 95.18871307373047 10687.158203125 95.19258117675781 11065.4326171875 95.20270538330078 12554.7685546875 95.23457336425781 10425.751953125 95.24754333496094 12389.9912109375 95.25337219238281 7636.42236328125 95.25922393798828 5517.1748046875 95.26602935791016 6757.2861328125 95.27320861816406 6796.21630859375 95.28266906738281 6025.38671875 95.29877471923828 6084.56396484375 95.3051528930664 8194.6982421875 95.31195831298828 6728.70849609375 95.31932830810547 8898.72265625 95.37405395507812 5871.439453125 96.15947723388672 4859.798828125 106.49166870117188 4726.6298828125 108.62279510498047 7006.03759765625 132.94142150878906 5112.2548828125 132.94915771484375 8222.3525390625 132.96334838867188 9705.255859375 132.99545288085938 6775.27587890625 133.0189208984375 7108.1611328125 133.03379821777344 7653.73193359375 133.06857299804688 14745.4833984375 133.19078063964844 5133.47900390625 136.04029846191406 269950.34375 145.02781677246094 4316.2431640625 145.03887939453125 5448.64892578125 157.41790771484375 8282.822265625 160.45516967773438 5228.892578125 166.5264129638672 6557.505859375 192.30113220214844 8526.9287109375 198.57839965820312 12047.1240234375 198.61546325683594 7717.30859375 198.6577911376953 8971.912109375 198.67202758789062 8392.216796875 198.69029235839844 6908.92236328125 198.7242431640625 8196.4521484375 198.74114990234375 5598.39501953125 198.78286743164062 14954.3173828125 198.85928344726562 6894.3115234375 198.893310546875 5911.5361328125 199.61546325683594 12430.5341796875 205.34202575683594 5220.6552734375 214.34986877441406 5111.0166015625 259.0583190917969 5317.13818359375 260.1951599121094 9959.009765625 271.1760559082031 13252.9501953125 275.9670104980469 5958.0751953125 278.6127014160156 5112.75 280.99652099609375 6397.2666015625 281.38824462890625 6002.37353515625 283.86346435546875 19367.91796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677561 PEPMASS=136.040344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677561 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677561 SCANS=725 55.55103302001953 8554.29296875 55.55979537963867 17789.75390625 55.5632209777832 27328.81640625 55.56608200073242 17097.970703125 55.57074737548828 21298.427734375 55.57229232788086 26759.6640625 55.575416564941406 31807.125 55.57911682128906 12518.5419921875 55.581993103027344 10672.2353515625 55.584449768066406 29101.708984375 55.587459564208984 29317.7109375 55.589717864990234 21307.462890625 55.594703674316406 24231.376953125 55.59793472290039 13238.6484375 55.6002311706543 9286.7294921875 55.602840423583984 5510.9111328125 55.60612487792969 8941.4345703125 55.60868453979492 15745.3427734375 55.61219024658203 13789.0947265625 55.61442184448242 13295.8564453125 55.618499755859375 10235.2001953125 55.623497009277344 14950.673828125 55.62699508666992 13341.9765625 55.6307258605957 16027.080078125 55.6351203918457 14767.3603515625 55.639244079589844 13789.537109375 55.643028259277344 14621.8369140625 55.646549224853516 9096.21484375 55.648983001708984 5689.01318359375 55.65134811401367 10544.2783203125 55.6545524597168 10555.046875 55.658843994140625 9206.8056640625 55.66362762451172 5756.03271484375 55.66579055786133 6868.1259765625 55.670833587646484 5754.4482421875 67.15946197509766 5187.2607421875 68.39749145507812 4403.58154296875 69.30855560302734 4898.38037109375 71.35693359375 9797.541015625 71.36238098144531 10809.36328125 71.36678314208984 13621.58984375 71.3761215209961 16224.0087890625 71.38050842285156 18425.966796875 71.38417053222656 14810.880859375 71.3894271850586 9641.1845703125 71.39334106445312 25832.45703125 71.39781188964844 13707.5234375 71.40211486816406 10058.6083984375 71.4079360961914 14181.3525390625 71.41682434082031 9278.8203125 71.41986846923828 10675.9287109375 71.42813873291016 12232.5712890625 71.43278503417969 7731.9833984375 71.43797302246094 14284.8564453125 71.44424438476562 9923.5029296875 71.4494400024414 8752.28125 71.4554443359375 8654.46484375 71.461669921875 7514.94384765625 71.46710205078125 5594.3408203125 71.473388671875 9188.00390625 71.4792709350586 8421.771484375 71.49051666259766 7595.798828125 71.5128402709961 5140.91357421875 71.85865020751953 4654.87255859375 77.99107360839844 5242.67578125 83.89750671386719 4898.69970703125 85.2558822631836 7982.8828125 85.26205444335938 6527.947265625 85.2688217163086 17289.421875 85.2820816040039 9828.224609375 92.0508041381836 68547.34375 95.00040435791016 4907.14697265625 95.0056381225586 8091.19189453125 95.0121841430664 7799.3291015625 95.02120208740234 7944.9580078125 95.0330810546875 14081.314453125 95.04031372070312 8313.6455078125 95.04708862304688 19033.791015625 95.05706024169922 4359.57568359375 95.0613021850586 8360.9404296875 95.06908416748047 7730.58203125 95.08232116699219 7117.3515625 95.08849334716797 7428.193359375 95.10013580322266 6732.40185546875 95.11530303955078 12355.728515625 95.1424789428711 10990.099609375 95.15998077392578 5311.453125 95.17125701904297 6438.259765625 95.19715118408203 5306.21337890625 95.8987045288086 5107.986328125 132.72312927246094 8050.9736328125 132.73361206054688 8726.6943359375 132.7456512451172 8660.5712890625 132.76148986816406 6353.49609375 132.77923583984375 6390.74853515625 132.81468200683594 9703.05859375 132.85955810546875 8719.7998046875 132.92880249023438 5222.1982421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677562 PEPMASS=295.069519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677562 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677562 SCANS=698 70.5887680053711 6278.5732421875 71.3351821899414 6343.71044921875 71.34880065917969 9883.185546875 71.35303497314453 13073.3193359375 71.36274719238281 11010.6357421875 71.36685943603516 19010.00390625 71.37129974365234 19492.203125 71.37926483154297 15749.8876953125 71.3836441040039 5739.03759765625 71.38702392578125 10834.4326171875 71.39120483398438 9541.44140625 71.3972396850586 10814.138671875 71.40342712402344 13524.34375 71.41104125976562 6336.69091796875 71.4149169921875 10670.1455078125 71.42230224609375 7024.08935546875 71.42388916015625 6844.2841796875 71.43262481689453 8352.7060546875 71.43819427490234 8028.86474609375 71.4423599243164 8643.986328125 71.45539093017578 10393.236328125 71.46984100341797 6658.73876953125 71.4730453491211 6311.341796875 71.64912414550781 4850.37646484375 76.94451904296875 4926.04345703125 77.19903564453125 4497.43017578125 85.2574462890625 17269.34375 85.27153778076172 7205.9462890625 86.18545532226562 5319.01123046875 86.23188781738281 5458.1865234375 92.05084991455078 11426.1083984375 95.00758361816406 7131.5126953125 95.01471710205078 16332.9423828125 95.02704620361328 8520.76171875 95.03321838378906 12566.970703125 95.03927612304688 10969.3837890625 95.04443359375 5400.2490234375 95.05621337890625 7653.75439453125 95.066650390625 9341.55859375 95.07537078857422 7820.44140625 95.08208465576172 8255.05078125 95.09415435791016 6092.8779296875 95.10263061523438 4423.1943359375 95.11293029785156 10174.2060546875 95.11717224121094 8672.23046875 95.1248550415039 6155.10693359375 95.1390609741211 5768.259765625 95.15087890625 6639.74609375 95.16717529296875 6789.083984375 130.87197875976562 4717.46337890625 131.24432373046875 6558.095703125 131.27334594726562 4867.3056640625 131.35740661621094 4606.15185546875 132.69483947753906 8709.6328125 132.7033233642578 12683.0625 132.72674560546875 9391.6220703125 132.7501220703125 7895.2421875 132.79515075683594 8442.171875 132.81321716308594 9920.875 132.85757446289062 7929.71142578125 136.04034423828125 213806.53125 158.87586975097656 4741.87890625 166.5373992919922 7392.3671875 192.32083129882812 7772.83203125 198.21653747558594 13466.3076171875 198.258056640625 10879.7197265625 198.29795837402344 11831.9892578125 198.3231964111328 7039.64990234375 198.339599609375 8211.2421875 198.36016845703125 6051.1455078125 198.38333129882812 12790.0244140625 198.41671752929688 7900.1630859375 198.4731903076172 7619.4638671875 198.49697875976562 6373.1103515625 198.82159423828125 6372.68896484375 199.61988830566406 8541.4130859375 205.60433959960938 5888.5595703125 209.5635528564453 5034.43505859375 220.0152130126953 4203.58349609375 220.02536010742188 4178.4189453125 260.2120666503906 9147.828125 271.2046203613281 10543.642578125 273.61395263671875 8864.3701171875 280.8473815917969 5980.609375 281.3236999511719 4642.81982421875 282.2207336425781 4902.173828125 283.8641662597656 16082.77734375 308.56097412109375 5889.91943359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677563 PEPMASS=136.040833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677563 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677563 SCANS=700 53.029571533203125 4777.84033203125 53.70796203613281 4986.58447265625 55.50603103637695 10078.4169921875 55.50862503051758 11358.6904296875 55.51165008544922 7554.97021484375 55.51762008666992 19189.6484375 55.52013397216797 26161.349609375 55.52894592285156 23124.58203125 55.53174591064453 41023.25390625 55.53461837768555 7157.86669921875 55.53571701049805 9450.5 55.5383186340332 28518.04296875 55.542259216308594 17148.412109375 55.54530715942383 12416.609375 55.54790496826172 14117.4140625 55.55104446411133 11444.4755859375 55.555599212646484 29055.720703125 55.55841064453125 19566.947265625 55.563926696777344 13043.1064453125 55.56782531738281 16511.685546875 55.57350540161133 17267.05078125 55.57674026489258 14726.6787109375 55.58242416381836 10186.966796875 55.58556365966797 15142.78125 55.58883285522461 13614.103515625 55.59183120727539 7698.44580078125 55.59462356567383 15432.1298828125 55.59771728515625 13417.4912109375 55.600990295410156 12050.0458984375 55.603599548339844 4858.3330078125 55.60658645629883 11302.4375 55.60990524291992 10466.66015625 55.61296463012695 9289.0615234375 55.61841583251953 9464.2314453125 55.62208557128906 7935.34521484375 55.62800979614258 7243.96044921875 55.63090896606445 7631.43310546875 59.17433166503906 4935.60693359375 60.07126998901367 6296.314453125 70.47590637207031 5202.529296875 70.78165435791016 4794.85009765625 71.29049682617188 6209.53466796875 71.30734252929688 18409.455078125 71.31205749511719 6780.94775390625 71.32408905029297 30471.447265625 71.32933044433594 11435.43359375 71.3335189819336 16977.25 71.33821868896484 6478.3310546875 71.34390258789062 8470.810546875 71.34764099121094 13392.21484375 71.35228729248047 9925.2412109375 71.35877227783203 19247.111328125 71.3696517944336 7551.982421875 71.38960266113281 13749.0439453125 71.39817810058594 8640.2431640625 71.40723419189453 7799.1533203125 71.41598510742188 8951.873046875 71.42430114746094 7232.31982421875 71.42884826660156 6009.75830078125 71.43333435058594 5567.35009765625 71.4416732788086 4420.98681640625 72.54566955566406 4882.91162109375 73.7686767578125 5627.080078125 85.18583679199219 8230.1201171875 85.19131469726562 13856.3603515625 85.19735717773438 5951.9931640625 85.20457458496094 6354.15087890625 86.0284423828125 6421.9228515625 92.05099487304688 1157107.25 94.9525146484375 16989.55859375 94.97872924804688 8453.0390625 94.98931121826172 8853.9462890625 94.99439239501953 8791.4013671875 95.0057144165039 11017.2109375 95.02445220947266 7099.466796875 95.05326843261719 10795.0634765625 95.08001708984375 12174.5234375 95.10704040527344 6897.7919921875 95.12002563476562 6118.52978515625 122.68946838378906 4687.671875 132.61428833007812 12104.4677734375 132.6193389892578 11793.1171875 132.65798950195312 10444.271484375 132.6659393310547 12768.994140625 132.7154998779297 5874.5244140625 132.72962951660156 5163.23876953125 132.75921630859375 6259.0302734375 137.6204833984375 5430.1640625 137.8748779296875 4947.75048828125 138.12265014648438 4589.0927734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677564 PEPMASS=295.070618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677564 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677564 SCANS=705 70.20828247070312 4556.3662109375 71.3084945678711 13591.8681640625 71.31328582763672 9217.5654296875 71.32450866699219 24853.80078125 71.33015441894531 10386.123046875 71.33728790283203 14510.0966796875 71.34199523925781 10177.794921875 71.34613037109375 8111.56787109375 71.34808349609375 8095.32177734375 71.35453033447266 7115.2724609375 71.35649108886719 7001.12353515625 71.36375427246094 15957.4453125 71.36968231201172 11474.82421875 71.3736801147461 5198.09423828125 71.38165283203125 8531.0390625 71.38800811767578 10679.5244140625 71.39289093017578 6786.55615234375 71.39661407470703 10979.1474609375 71.40166473388672 7494.43701171875 71.40953063964844 5770.8583984375 71.41361236572266 6512.0556640625 71.41890716552734 6429.90869140625 71.42324829101562 5053.78515625 71.42662811279297 6102.072265625 71.43700408935547 6386.10791015625 74.85370635986328 5202.1591796875 81.17550659179688 5194.4716796875 81.7625961303711 4353.38427734375 85.18962097167969 9258.083984375 85.1953353881836 10493.2783203125 85.1989517211914 9487.0966796875 85.20897674560547 5169.8828125 94.9288101196289 6977.79296875 94.93496704101562 5653.08740234375 94.95083618164062 9419.4091796875 94.95654296875 16641.046875 94.97195434570312 14159.3203125 94.99797058105469 7960.89599609375 95.01256561279297 13400.95703125 95.03004455566406 7293.57275390625 95.03661346435547 7284.8662109375 95.05701446533203 7023.92333984375 95.06307983398438 7227.36181640625 95.0852279663086 5635.46630859375 95.0904541015625 5266.4599609375 132.56849670410156 4859.28857421875 132.57647705078125 4514.76806640625 132.61370849609375 12355.873046875 132.6260528564453 12561.388671875 132.65699768066406 11295.6357421875 132.6717987060547 9127.28515625 132.68055725097656 6967.31103515625 132.70510864257812 6251.1650390625 132.7351837158203 10293.826171875 132.74623107910156 6543.865234375 132.7803955078125 6525.8203125 132.78997802734375 6937.4453125 133.56320190429688 4234.14599609375 133.63504028320312 5984.46484375 134.72457885742188 5388.80322265625 136.04066467285156 67669.9921875 149.80770874023438 5090.0205078125 191.08677673339844 14348.4501953125 191.1109161376953 18746.955078125 191.134521484375 11915.4169921875 192.32920837402344 8103.79150390625 196.52490234375 4980.28564453125 198.09812927246094 9772.2646484375 198.13893127441406 9041.015625 198.15968322753906 6070.88525390625 198.1815948486328 14851.552734375 198.2533721923828 8794.99609375 198.2814483642578 6423.228515625 198.3011016845703 11680.609375 198.33245849609375 5469.62890625 198.36358642578125 9322.0986328125 198.38189697265625 6268.7470703125 198.6516571044922 8360.5 199.44793701171875 8378.654296875 205.58013916015625 7253.998046875 207.30859375 5365.0517578125 238.71937561035156 4981.33740234375 260.1886901855469 7666.88623046875 271.2157287597656 13102.8349609375 271.2545471191406 4184.193359375 273.6129150390625 5945.74072265625 280.307373046875 5586.7080078125 280.3297119140625 5334.47802734375 280.5914611816406 5215.55908203125 283.86376953125 14185.6201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677565 PEPMASS=136.040695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677565 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677565 SCANS=749 55.46255874633789 6629.978515625 55.465240478515625 19078.939453125 55.46781921386719 18623.6328125 55.47093200683594 15048.095703125 55.4744758605957 9683.73828125 55.477359771728516 29714.71484375 55.47930908203125 29000.955078125 55.48308563232422 24729.19140625 55.4864501953125 10845.0673828125 55.48906707763672 6846.6787109375 55.491912841796875 20126.71875 55.494903564453125 19155.185546875 55.497276306152344 14693.1064453125 55.50254821777344 28010.142578125 55.5051383972168 26477.111328125 55.50843811035156 8074.38232421875 55.512786865234375 10346.4921875 55.51708984375 18029.478515625 55.521976470947266 9546.66015625 55.52626037597656 14743.298828125 55.52994918823242 21004.75 55.534080505371094 11982.3115234375 55.53813934326172 8279.623046875 55.542259216308594 18139.263671875 55.54573059082031 7607.470703125 55.54825973510742 6702.19873046875 55.55473327636719 16774.642578125 55.559383392333984 7663.486328125 55.563655853271484 8699.892578125 55.56671142578125 12368.6748046875 55.572105407714844 5692.98046875 55.5755729675293 8219.6962890625 55.57911682128906 8214.5849609375 55.590484619140625 5951.34521484375 66.0074234008789 5010.89990234375 70.54222106933594 4594.7958984375 71.23833465576172 10876.0029296875 71.24335479736328 7230.81982421875 71.24678802490234 6874.87060546875 71.25211334228516 9387.60546875 71.25579071044922 20835.5078125 71.26091003417969 16765.73828125 71.26400756835938 11242.7158203125 71.27372741699219 11947.623046875 71.27923583984375 12878.306640625 71.2830810546875 7704.33935546875 71.28990936279297 16297.044921875 71.2961196899414 8947.896484375 71.3033676147461 8606.966796875 71.30658721923828 6210.95263671875 71.31109619140625 12706.97265625 71.31804656982422 9376.3935546875 71.32105255126953 7375.65185546875 71.32466125488281 10184.6455078125 71.32929229736328 12195.3134765625 71.33436584472656 11247.4814453125 71.34298706054688 7867.89404296875 71.35174560546875 9851.1103515625 71.36099243164062 7109.86865234375 71.36597442626953 8138.65380859375 71.38687133789062 5707.4697265625 85.18453979492188 19623.94921875 92.05079650878906 15527.8828125 94.84005737304688 5890.18212890625 94.8589096069336 7746.6630859375 94.86461639404297 13285.7587890625 94.87196350097656 14695.8740234375 94.87844848632812 4345.7568359375 94.88720703125 9329.7890625 94.90352630615234 9091.751953125 94.91070556640625 9305.9482421875 94.91971588134766 5654.43408203125 94.92912292480469 9497.66796875 94.95083618164062 5463.27685546875 94.9573745727539 7568.150390625 94.97624206542969 6842.07568359375 94.98628997802734 5599.087890625 95.0306625366211 5123.75390625 95.06715393066406 5070.22998046875 99.46198272705078 5366.42138671875 109.6848373413086 4451.75830078125 112.78894805908203 4466.10400390625 114.35296630859375 5047.7509765625 116.18743133544922 4759.71728515625 131.25540161132812 9607.6396484375 132.4940185546875 11872.1435546875 132.50355529785156 7979.60302734375 132.51622009277344 6148.12744140625 132.52603149414062 9326.2001953125 132.5379180908203 8933.470703125 132.5734405517578 8423.2646484375 132.59100341796875 12117.0009765625 132.613037109375 7584.89501953125 132.63864135742188 5797.6064453125 132.656494140625 9859.759765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677566 PEPMASS=295.070374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677566 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677566 SCANS=706 70.9657211303711 4821.3515625 71.2585220336914 5416.9990234375 71.27577209472656 17307.439453125 71.28189086914062 17738.60546875 71.28715515136719 7054.98876953125 71.29193115234375 17677.89453125 71.29705047607422 7770.978515625 71.30116271972656 11279.5859375 71.30916595458984 15298.2412109375 71.31599426269531 26065.1796875 71.32494354248047 10608.1748046875 71.32740020751953 7799.45166015625 71.334228515625 8828.4365234375 71.34112548828125 13283.4853515625 71.35037231445312 10383.7763671875 71.35759735107422 10206.931640625 71.36367797851562 8769.8544921875 71.36815643310547 11267.4365234375 71.37349700927734 9119.9658203125 71.38628387451172 8178.37060546875 85.18058013916016 11690.513671875 85.185546875 13063.025390625 85.19171905517578 5834.150390625 86.43367004394531 5493.310546875 88.3001937866211 7381.81689453125 88.73162078857422 4350.08349609375 94.886962890625 7148.5478515625 94.8943099975586 12866.025390625 94.90211486816406 10048.8466796875 94.91134643554688 7347.52294921875 94.91972351074219 7824.54541015625 94.92910766601562 12452.0029296875 94.93729400634766 13460.2216796875 94.94673156738281 13235.427734375 94.95972442626953 8803.0654296875 94.963623046875 3925.971435546875 94.98365020751953 6907.9169921875 94.99282836914062 8766.005859375 94.99903106689453 7150.1591796875 95.0197982788086 8116.681640625 95.02740478515625 8180.05908203125 95.04756927490234 6604.7998046875 95.053955078125 7048.9013671875 95.2404556274414 5515.74658203125 97.87916564941406 5684.666015625 118.49710845947266 5113.6015625 132.52328491210938 4507.79638671875 132.5389404296875 10185.6396484375 132.58241271972656 16386.38671875 132.61216735839844 9683.2958984375 132.62779235839844 6429.35693359375 132.6453857421875 7849.70947265625 132.6861572265625 7508.42041015625 132.7323455810547 6903.64404296875 136.04046630859375 18062.623046875 146.69619750976562 5472.7490234375 152.28099060058594 4987.61181640625 160.42425537109375 4903.9375 160.46434020996094 5938.45654296875 166.53485107421875 5788.8271484375 173.5928955078125 5090.6181640625 182.19866943359375 5443.27880859375 191.08322143554688 14732.849609375 191.0987091064453 16290.884765625 191.10757446289062 18375.02734375 191.12109375 18863.427734375 191.1397247314453 10951.8427734375 191.18850708007812 5943.99169921875 192.32530212402344 4696.09375 197.96705627441406 9175.3623046875 198.04551696777344 15493.0419921875 198.1566162109375 10257.263671875 198.23521423339844 12934.6669921875 198.31390380859375 5835.78271484375 199.47381591796875 13118.951171875 205.60800170898438 5717.798828125 260.2093200683594 7975.20849609375 260.693603515625 5662.59033203125 271.2079772949219 5708.32666015625 271.2386169433594 9965.4482421875 272.3009033203125 4685.650390625 280.0556945800781 5152.08642578125 280.50634765625 6059.77587890625 281.5663146972656 4721.619140625 283.8643798828125 17385.587890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677567 PEPMASS=136.040802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677567 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677567 SCANS=695 53.1652717590332 4563.33935546875 55.42897415161133 5580.5048828125 55.43494415283203 5306.5947265625 55.442874908447266 21145.25390625 55.4467658996582 15716.3203125 55.44954299926758 11488.068359375 55.451595306396484 27067.654296875 55.45511245727539 22447.85546875 55.4588508605957 13109.408203125 55.4611930847168 23974.638671875 55.46587371826172 12102.0791015625 55.468299865722656 18111.9453125 55.47119903564453 25771.958984375 55.4746208190918 19375.294921875 55.47837829589844 11168.521484375 55.483150482177734 7766.96484375 55.48899459838867 15263.568359375 55.492191314697266 15597.5908203125 55.4962043762207 16024.3515625 55.499351501464844 21213.3515625 55.502811431884766 18718.150390625 55.50715255737305 20244.41796875 55.51157760620117 14947.1884765625 55.51504898071289 14626.0830078125 55.519203186035156 14514.2373046875 55.52481460571289 8667.771484375 55.528621673583984 13735.7080078125 55.540740966796875 13960.8505859375 55.553504943847656 13487.4482421875 55.56187057495117 5187.81640625 55.565284729003906 11845.80078125 55.57380294799805 6706.72802734375 67.6773910522461 4849.21044921875 68.76802825927734 4195.3955078125 71.20349884033203 9751.890625 71.21012115478516 6999.3017578125 71.21487426757812 5995.89013671875 71.22154235839844 13179.75390625 71.22564697265625 14080.27734375 71.22920227050781 12028.4833984375 71.23246765136719 9886.1748046875 71.23558044433594 12963.515625 71.2394027709961 8597.556640625 71.24250793457031 4519.63037109375 71.24655151367188 13053.2978515625 71.25521087646484 13755.5986328125 71.25957489013672 7978.1240234375 71.26538848876953 8761.8388671875 71.27778625488281 11306.4677734375 71.28528594970703 21889.189453125 71.28924560546875 9198.48828125 71.2979736328125 8119.9248046875 71.30311584472656 11398.5478515625 71.31519317626953 10289.501953125 71.32646942138672 7191.17822265625 71.33479309082031 7072.10791015625 71.3403549194336 5401.55615234375 71.34418487548828 5983.94775390625 71.34833526611328 7007.94775390625 71.36181640625 6351.0439453125 85.19383239746094 16333.6982421875 85.22081756591797 5020.31005859375 87.6017074584961 4722.10009765625 90.7042465209961 5177.19482421875 90.99683380126953 4548.8984375 92.05099487304688 145557.296875 94.80081176757812 6201.02294921875 94.81623840332031 8358.5693359375 94.82251739501953 10740.9501953125 94.82854461669922 8233.3095703125 94.83370208740234 13419.26171875 94.84397888183594 9217.9501953125 94.85601043701172 9968.6884765625 94.86744689941406 10647.6337890625 94.88636779785156 7273.650390625 94.90099334716797 7483.921875 94.90935516357422 16127.8203125 94.95020294189453 7072.09619140625 94.95903778076172 5576.13232421875 94.99474334716797 8348.1767578125 105.59226989746094 4673.34912109375 131.25125122070312 7786.3037109375 132.42935180664062 7293.6298828125 132.4407501220703 4881.607421875 132.4478759765625 8468.150390625 132.4593048095703 6235.64453125 132.4664764404297 6260.19873046875 132.49305725097656 7329.7666015625 132.52938842773438 12282.220703125 132.5639190673828 5925.38330078125 132.57907104492188 6410.6259765625 132.5904083251953 7903.54833984375 137.79385375976562 4934.69580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677568 PEPMASS=295.070557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_antranilic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=antranilic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677568 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677568 SCANS=705 70.2838134765625 4190.99951171875 71.1846694946289 5800.173828125 71.20166015625 11063.4833984375 71.20564270019531 10936.068359375 71.21205139160156 10627.90625 71.21858215332031 16308.265625 71.22129821777344 21097.904296875 71.22530364990234 6674.97314453125 71.23014831542969 17587.5390625 71.23480224609375 12202.7470703125 71.23826599121094 9982.6826171875 71.24778747558594 11212.2041015625 71.25559997558594 14408.017578125 71.26591491699219 9643.578125 71.27406311035156 11474.880859375 71.28565979003906 12384.234375 71.28910827636719 10642.5625 71.29461669921875 9149.158203125 71.30327606201172 9943.4521484375 71.30659484863281 8843.5 71.31172943115234 7720.37255859375 71.32068634033203 5411.13427734375 71.32327270507812 6450.5078125 71.33832550048828 4622.22216796875 85.19055938720703 15143.341796875 87.47193908691406 4977.16015625 92.05108642578125 9076.8408203125 94.39541625976562 5783.19677734375 94.78597259521484 7794.36083984375 94.7911148071289 6491.72412109375 94.80876922607422 6524.7451171875 94.8144760131836 11857.923828125 94.82291412353516 11277.5830078125 94.8266372680664 4686.98828125 94.83513641357422 11020.91015625 94.84086608886719 6097.9677734375 94.85002136230469 5749.38134765625 94.8551025390625 6161.81201171875 94.8587417602539 5593.61181640625 94.8677749633789 11177.8798828125 94.88720703125 6357.037109375 94.91399383544922 13691.3515625 94.92842864990234 8464.2578125 94.94091033935547 8619.5341796875 96.14483642578125 5246.8720703125 114.32705688476562 4431.96533203125 131.23648071289062 8418.9814453125 132.38731384277344 5081.34423828125 132.4136199951172 7283.1044921875 132.42877197265625 12079.765625 132.44969177246094 6007.25146484375 132.4722137451172 12096.9658203125 132.49838256835938 5905.3603515625 132.5188751220703 7800.29931640625 132.53627014160156 8885.4384765625 132.56524658203125 6991.6708984375 132.58033752441406 6095.12646484375 136.04080200195312 112949.2578125 146.65895080566406 5703.92333984375 151.34022521972656 4563.42578125 192.3087921142578 8971.580078125 197.8023681640625 12343.220703125 197.84521484375 7479.30810546875 197.87889099121094 15498.58203125 197.93569946289062 5691.48095703125 197.9471893310547 6001.81201171875 197.97727966308594 13496.576171875 198.03060913085938 5416.759765625 198.06365966796875 5490.17724609375 198.08145141601562 8164.7900390625 198.144775390625 5698.46435546875 198.21786499023438 6829.39990234375 198.2462158203125 4882.6474609375 198.6899871826172 9895.3681640625 199.48837280273438 14089.0341796875 205.59580993652344 9085.4326171875 207.59799194335938 6398.87451171875 237.89231872558594 5528.8544921875 238.44168090820312 5059.73876953125 260.2071838378906 11288.2177734375 271.18475341796875 15239.2255859375 273.61199951171875 8195.580078125 279.5185241699219 4775.07275390625 279.7586669921875 5666.45703125 283.8632507324219 15967.3056640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677569 PEPMASS=187.097672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677569 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677569 SCANS=854 56.04255294799805 10033.0654296875 56.045806884765625 10616.4482421875 56.04859161376953 11275.265625 56.05404281616211 27847.935546875 56.057655334472656 20197.25 56.060855865478516 19600.02734375 56.06591796875 37134.33984375 56.069339752197266 21624.4921875 56.07353210449219 27162.287109375 56.08045959472656 20932.46875 56.084964752197266 13002.986328125 56.0877685546875 18632.087890625 56.09035110473633 18868.0703125 56.09327697753906 20771.53515625 56.098297119140625 11921.7861328125 56.10292434692383 9082.5009765625 56.105472564697266 17917.94921875 56.10910415649414 9595.1884765625 56.111610412597656 14491.255859375 56.1148567199707 13039.38671875 56.11771011352539 10977.732421875 56.12419128417969 16435.810546875 56.1268196105957 14161.7177734375 56.130096435546875 12730.48046875 56.136314392089844 15920.8203125 56.139156341552734 11213.2275390625 56.14238739013672 10448.21875 56.148902893066406 9643.37109375 56.15158462524414 6508.88427734375 56.154335021972656 6874.30224609375 56.16323471069336 5712.0322265625 57.09917449951172 5243.97412109375 57.47655487060547 6039.638671875 60.071250915527344 6189.48095703125 71.97586822509766 6387.95556640625 71.99363708496094 9532.4873046875 71.9977035522461 14292.48828125 72.0025405883789 13241.8916015625 72.01004791259766 22590.89453125 72.01525115966797 23817.6640625 72.02198028564453 16312.734375 72.0272216796875 10290.4443359375 72.03126525878906 8435.80078125 72.03791046142578 11565.091796875 72.04135131835938 10210.5810546875 72.04629516601562 12986.2919921875 72.0494613647461 14045.0732421875 72.0585708618164 9458.865234375 72.06767272949219 7708.30078125 72.07706451416016 14038.6298828125 72.08150482177734 9914.345703125 72.0854721069336 6746.4951171875 72.08926391601562 6895.1669921875 72.0950698852539 11315.603515625 72.09929656982422 8135.25146484375 72.11357879638672 5639.88232421875 85.20510864257812 5523.98876953125 85.21234130859375 13812.583984375 88.16860961914062 7348.57373046875 88.86833190917969 4751.2607421875 95.8469467163086 7193.9658203125 95.85967254638672 5264.6279296875 95.86498260498047 9474.8681640625 95.87332153320312 18280.419921875 95.87968444824219 5050.23583984375 95.88562774658203 10428.4599609375 95.90251159667969 9130.3369140625 95.90799713134766 9592.794921875 95.9158706665039 5256.91943359375 95.92669677734375 7991.591796875 95.94232940673828 6373.29443359375 95.95339965820312 7750.62841796875 95.96066284179688 5073.09912109375 95.96890258789062 6864.7294921875 95.98624420166016 6293.13623046875 95.99606323242188 7214.27587890625 96.25262451171875 4763.814453125 110.60610961914062 5736.40087890625 125.09754180908203 323624.375 130.29718017578125 4696.2109375 131.27102661132812 8258.3994140625 133.8976287841797 14636.513671875 133.93495178222656 4968.7900390625 133.94357299804688 12303.45703125 133.9581298828125 5867.59326171875 133.98092651367188 8206.2412109375 133.99484252929688 10202.7138671875 134.0089111328125 8074.18212890625 134.03851318359375 5071.82373046875 137.3754119873047 6987.00439453125 146.72088623046875 5311.392578125 154.7243194580078 4664.365234375 161.36553955078125 5199.8486328125 163.32806396484375 5573.61328125 166.2064208984375 4832.73095703125 166.2243194580078 6226.833984375 177.92526245117188 6299.09912109375 192.36090087890625 10462.4404296875 198.3782196044922 8937.5654296875 199.1512451171875 7438.2216796875 199.99368286132812 6667.89306640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677570 PEPMASS=375.203003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677570 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677570 SCANS=787 91.36119842529297 4954.90185546875 93.79048919677734 5479.0107421875 95.0888442993164 4428.18994140625 95.84088134765625 6630.68310546875 95.8634033203125 4183.89697265625 95.86866760253906 11238.103515625 95.875 11050.35546875 95.88282012939453 13035.57421875 95.89866638183594 16128.3623046875 95.90541076660156 10631.150390625 95.92064666748047 8454.0810546875 95.93135833740234 6644.55029296875 95.93643951416016 7919.732421875 95.95127868652344 8659.072265625 95.95840454101562 9960.69140625 95.97435760498047 7639.9130859375 95.98565673828125 8531.5810546875 95.99436950683594 5720.55517578125 96.00227355957031 7210.0419921875 96.02350616455078 5876.00537109375 102.72486877441406 6301.3779296875 107.49803161621094 5418.1103515625 113.1920166015625 4555.44677734375 125.09752655029297 71300.515625 131.2716064453125 9185.861328125 133.8956756591797 10267.0595703125 133.90817260742188 9665.947265625 133.9205780029297 6624.015625 133.93544006347656 8546.177734375 133.95176696777344 8881.5517578125 133.96975708007812 6036.521484375 133.989013671875 6473.7265625 134.00302124023438 9835.771484375 134.0333709716797 5594.41650390625 134.0423583984375 6151.6162109375 134.04945373535156 7038.52783203125 134.14068603515625 4377.9384765625 166.1767578125 4586.109375 181.01145935058594 5033.96240234375 187.03921508789062 6638.38818359375 187.04519653320312 5430.81982421875 187.05433654785156 8753.9423828125 187.06155395507812 7697.99365234375 187.09754943847656 1641906.5 187.12451171875 8053.61572265625 187.13076782226562 7472.005859375 192.3610076904297 7525.7880859375 198.38363647460938 10334.798828125 199.14834594726562 12780.16796875 199.9669189453125 4894.55224609375 199.9910888671875 7170.34375 200.01365661621094 13279.599609375 200.0364990234375 8502.5517578125 200.06988525390625 10807.7197265625 200.09266662597656 10125.3310546875 200.1193389892578 8207.91796875 200.18124389648438 11693.845703125 200.23895263671875 7624.08251953125 200.2707061767578 10602.822265625 200.3599853515625 5590.404296875 214.32568359375 4852.6767578125 235.19168090820312 5685.19775390625 259.74786376953125 9951.9521484375 271.2612609863281 14019.3828125 273.6103210449219 9617.5322265625 278.9609375 4784.80712890625 278.98016357421875 4983.27978515625 279.39361572265625 5758.6201171875 279.47430419921875 5806.41845703125 283.8617248535156 15216.8720703125 329.30792236328125 5395.595703125 330.70196533203125 7021.4501953125 330.800048828125 8472.5322265625 330.9255065917969 7443.36962890625 339.2624816894531 11629.0439453125 340.7998962402344 36083.14453125 340.91278076171875 6903.81787109375 354.2997741699219 13928.0224609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677571 PEPMASS=397.185577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677571 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677571 SCANS=788 95.87188720703125 5854.41552734375 95.8757553100586 6433.74169921875 95.89366149902344 13559.357421875 95.90062713623047 12849.65234375 95.9075927734375 10230.6826171875 95.912841796875 8513.9169921875 95.91996002197266 7065.99462890625 95.9330825805664 7925.775390625 95.94699096679688 6713.16943359375 95.95616912841797 8725.484375 95.97547912597656 7882.921875 95.99353790283203 11284.8427734375 96.01193237304688 4063.139892578125 96.02052307128906 7732.56640625 98.13409423828125 4908.05224609375 102.72537231445312 10027.771484375 131.27134704589844 7924.28076171875 133.93533325195312 13535.47265625 133.95480346679688 11149.5869140625 133.98062133789062 9393.1875 134.010986328125 8326.9169921875 134.02711486816406 8296.0673828125 134.04293823242188 8139.17919921875 134.06088256835938 6537.42333984375 134.08859252929688 10422.98828125 134.1765594482422 6116.59814453125 137.38304138183594 6629.06201171875 157.46490478515625 6453.69775390625 173.60693359375 7713.54296875 187.09292602539062 6203.0234375 192.361572265625 9499.5751953125 193.18145751953125 4907.80859375 195.15367126464844 6043.99755859375 198.38377380371094 7894.59619140625 199.14869689941406 11230.59375 200.05982971191406 10759.60546875 200.09210205078125 7691.62841796875 200.1368865966797 11548.697265625 200.23036193847656 14830.8408203125 200.25003051757812 7530.029296875 200.28001403808594 8590.162109375 200.31324768066406 9249.81640625 200.33482360839844 6021.99267578125 200.39723205566406 8943.1103515625 205.22735595703125 7913.3662109375 209.07962036132812 2766375.5 209.1112060546875 16574.5703125 227.078125 17057.662109375 230.81332397460938 4864.3837890625 259.74053955078125 13650.5517578125 265.2995300292969 5480.7509765625 271.2597351074219 17811.8125 276.9160461425781 5936.34033203125 278.8716125488281 5273.18359375 278.98077392578125 4454.72998046875 279.454833984375 6359.9306640625 279.4918212890625 8644.5615234375 279.66790771484375 5885.8359375 279.9181213378906 5157.22412109375 280.13629150390625 5085.818359375 280.421875 4099.5341796875 283.8629455566406 11847.4228515625 319.2910461425781 4654.287109375 330.6815490722656 8321.771484375 330.9291076660156 6142.63525390625 331.02935791015625 6121.9267578125 339.2542724609375 14089.154296875 340.7559814453125 5770.23583984375 340.8164367675781 29274.47265625 354.2998046875 16655.208984375 379.16143798828125 134963.703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677572 PEPMASS=187.097656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677572 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677572 SCANS=820 51.91023635864258 5860.35205078125 56.0140495300293 6444.474609375 56.01673889160156 8080.12939453125 56.02475357055664 17684.47265625 56.02749252319336 19336.82421875 56.03194046020508 13342.021484375 56.0370979309082 28192.96484375 56.03936767578125 31922.00390625 56.046138763427734 20487.919921875 56.050418853759766 16745.779296875 56.05520248413086 36848.546875 56.05818557739258 17716.568359375 56.0601921081543 10734.06640625 56.063560485839844 18145.5625 56.06877136230469 11067.8173828125 56.072792053222656 24808.271484375 56.07958221435547 20159.51953125 56.084712982177734 7535.35009765625 56.09125900268555 23227.755859375 56.093048095703125 8606.0224609375 56.097938537597656 12125.751953125 56.103397369384766 16955.439453125 56.106258392333984 5287.56103515625 56.10783767700195 7457.0234375 56.110164642333984 14280.466796875 56.113094329833984 5092.408203125 56.11552810668945 9898.3291015625 56.118064880371094 7688.90771484375 56.1224365234375 10673.1796875 56.125633239746094 5508.052734375 56.12801742553711 7931.99853515625 56.13438034057617 9459.447265625 56.146427154541016 8052.9287109375 59.40359115600586 4772.48095703125 59.92881774902344 4825.60205078125 62.38275146484375 5599.263671875 69.54644012451172 4977.4140625 71.95800018310547 10474.1611328125 71.96427917480469 7869.2666015625 71.97119903564453 7711.41552734375 71.97532653808594 23503.505859375 71.9851303100586 14032.4921875 71.99391174316406 16368.318359375 71.99871826171875 21933.30078125 72.0030517578125 8507.833984375 72.00969696044922 10605.6376953125 72.01705169677734 14829.3359375 72.02325439453125 12494.2548828125 72.03357696533203 13099.09765625 72.04376983642578 5581.89501953125 72.05033874511719 9186.1318359375 72.05413055419922 12707.40625 72.0716552734375 11618.5703125 72.0783462524414 5430.68505859375 72.0916976928711 5918.767578125 72.10811614990234 5448.44677734375 77.99917602539062 6169.3662109375 80.24274444580078 6013.03857421875 85.20829010009766 5976.89892578125 85.22235107421875 16166.8916015625 85.23567962646484 6775.41748046875 85.25299072265625 6671.34521484375 95.81732940673828 8107.9833984375 95.82270050048828 11016.2890625 95.8319091796875 12799.5400390625 95.83838653564453 5554.94677734375 95.84669494628906 15514.5634765625 95.85414123535156 13322.734375 95.86937713623047 6919.1064453125 95.8781509399414 11689.1533203125 95.8907241821289 6611.4462890625 95.91029357910156 6761.015625 95.93817138671875 8640.3408203125 95.95263671875 5390.34228515625 95.96654510498047 9172.7646484375 96.0069580078125 4999.646484375 115.25638580322266 4940.94482421875 119.23133087158203 5230.08349609375 125.09749603271484 621739.75 131.2711944580078 10202.560546875 133.82200622558594 9546.3701171875 133.8643035888672 12355.7548828125 133.89817810058594 6464.9541015625 133.9084014892578 9995.0283203125 133.92063903808594 7103.208984375 133.93368530273438 8901.9541015625 133.96775817871094 9233.1142578125 133.9776153564453 5501.54248046875 153.82228088378906 5346.03857421875 154.43748474121094 4340.96044921875 157.3160400390625 5143.076171875 157.46597290039062 6235.0771484375 192.36221313476562 7572.90478515625 198.3791046142578 6909.57763671875 199.14675903320312 10660.068359375 199.45960998535156 5494.7783203125 199.89915466308594 9230.0107421875 199.9226531982422 8936.392578125 199.95884704589844 14327.9169921875 199.9817352294922 6460.48193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677573 PEPMASS=375.202789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677573 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677573 SCANS=790 92.38845825195312 5616.02392578125 95.81581115722656 7483.71728515625 95.83366394042969 4891.98974609375 95.83736419677734 4254.86328125 95.84381103515625 16353.978515625 95.85094451904297 13339.259765625 95.85848236083984 12339.8818359375 95.86402893066406 5759.64111328125 95.8701171875 5909.12890625 95.88040161132812 7940.02880859375 95.88523864746094 9737.689453125 95.89842224121094 10181.046875 95.91234588623047 5995.56689453125 95.91812896728516 8721.2685546875 95.92913818359375 6161.8603515625 95.94517517089844 12213.0263671875 95.95763397216797 6895.634765625 95.97251892089844 9406.7685546875 95.9826889038086 5927.57958984375 95.98873901367188 5464.9453125 96.01180267333984 5692.44091796875 125.09761810302734 31816.55859375 131.27090454101562 7949.8671875 133.85108947753906 6541.83642578125 133.86463928222656 14157.505859375 133.8958282470703 8874.943359375 133.91055297851562 12459.6611328125 133.9232177734375 6444.8525390625 133.94003295898438 5533.19970703125 133.95773315429688 5925.12890625 133.97523498535156 11022.423828125 133.9910125732422 7247.298828125 134.0518341064453 4259.06689453125 157.46470642089844 8805.1123046875 175.79965209960938 5689.11083984375 187.09762573242188 691336.1875 192.3603057861328 6852.82373046875 198.37937927246094 8486.7294921875 199.15040588378906 11378.3916015625 199.92796325683594 4749.1806640625 199.94834899902344 12252.2529296875 199.967041015625 9152.3505859375 199.99069213867188 8408.98828125 200.03196716308594 14467.26953125 200.08323669433594 9181.8359375 200.12478637695312 12999.3212890625 200.1529541015625 9803.021484375 200.20761108398438 7746.26416015625 200.2134552001953 7626.849609375 200.29115295410156 4912.7177734375 205.23097229003906 10496.765625 259.74517822265625 11807.2255859375 271.2597961425781 15307.23046875 273.6134948730469 8549.349609375 279.40771484375 6247.39208984375 283.8655090332031 12402.0078125 330.5140380859375 5227.41357421875 330.64825439453125 6836.638671875 330.8522033691406 8698.2822265625 334.5773010253906 5907.0830078125 339.25469970703125 12266.50390625 340.4007568359375 5225.55322265625 340.7635192871094 7672.49560546875 340.8175048828125 34771.57421875 340.9328918457031 6052.90625 354.3017578125 13874.162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677574 PEPMASS=397.185394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677574 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677574 SCANS=788 95.8288345336914 10376.3125 95.8355941772461 11120.318359375 95.8563232421875 14703.701171875 95.8619613647461 11950.1669921875 95.86936950683594 15854.1962890625 95.88658905029297 6197.84375 95.90057373046875 9641.521484375 95.91140747070312 5331.2158203125 95.93138885498047 7599.4072265625 95.93671417236328 8206.8779296875 95.96217346191406 8777.9541015625 95.98857116699219 5597.67626953125 97.95628356933594 5046.06201171875 99.8999252319336 4827.29736328125 100.23090362548828 4502.455078125 102.72515869140625 6097.08251953125 109.57499694824219 5598.71875 128.8671417236328 4410.12841796875 131.271240234375 11811.51953125 131.33349609375 5466.02734375 133.82705688476562 5986.78564453125 133.8711395263672 9148.95703125 133.8831024169922 14803.2919921875 133.89590454101562 7449.609375 133.92428588867188 9775.5869140625 133.9398651123047 5146.5859375 133.94699096679688 5434.72265625 133.96156311035156 8392.5517578125 133.97654724121094 7231.64111328125 134.00259399414062 7367.84130859375 157.46603393554688 9058.74609375 187.09356689453125 9759.7236328125 192.3607940673828 10562.671875 198.3800811767578 6911.9775390625 198.58786010742188 4651.15576171875 199.1496124267578 10713.271484375 199.9808349609375 15270.826171875 200.0120849609375 6530.39892578125 200.06005859375 15457.39453125 200.11972045898438 12140.6943359375 200.14700317382812 10471.634765625 200.197998046875 10626.2333984375 200.27882385253906 5770.35546875 205.21719360351562 6036.81201171875 209.00205993652344 16298.62890625 209.01031494140625 11247.4755859375 209.04771423339844 18193.591796875 209.0796661376953 3050434.75 209.1114959716797 16333.2421875 209.12034606933594 18592.34765625 227.0760955810547 16067.71875 240.76866149902344 5002.49853515625 241.2042236328125 5510.78515625 259.7289733886719 7088.7431640625 259.7476501464844 4894.45947265625 263.1824035644531 4906.7451171875 266.1308288574219 4967.97216796875 267.8106994628906 6056.91552734375 269.05975341796875 4886.06005859375 271.2595520019531 18076.58984375 273.6111755371094 9186.857421875 276.71722412109375 5298.30859375 279.7291259765625 5564.83935546875 279.76202392578125 4778.84521484375 283.86279296875 14502.0712890625 284.2520446777344 4589.001953125 303.443115234375 4809.35498046875 304.58062744140625 5208.6650390625 330.5338439941406 6122.72802734375 330.70965576171875 6966.5263671875 330.8236999511719 6742.03955078125 339.2361145019531 11565.1396484375 340.8219909667969 34257.046875 340.9326477050781 5241.9541015625 354.2975769042969 17006.10546875 379.1619567871094 166997.765625 379.3315734863281 5352.814453125 380.1616516113281 6810.84375 401.2619323730469 4654.1494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677575 PEPMASS=187.09787 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677575 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677575 SCANS=785 56.06625747680664 6457.07373046875 56.0693473815918 15516.4130859375 56.072227478027344 12524.43359375 56.07831573486328 6076.6181640625 56.08381271362305 31772.240234375 56.09025573730469 13881.3447265625 56.09295654296875 34238.53125 56.0953369140625 41948.5390625 56.09899139404297 14546.9541015625 56.10223388671875 29398.46484375 56.1051139831543 15719.5400390625 56.107425689697266 14101.224609375 56.11021041870117 13899.2099609375 56.11470031738281 25823.85546875 56.11903762817383 27772.267578125 56.12679672241211 16132.5810546875 56.13240051269531 19314.767578125 56.1401252746582 21786.275390625 56.146156311035156 14311.845703125 56.15248489379883 17058.65625 56.15488052368164 10872.3193359375 56.1584587097168 17114.35546875 56.162506103515625 16250.3095703125 56.16494369506836 9669.244140625 56.1671257019043 8029.35986328125 56.17055892944336 14091.7509765625 56.174659729003906 7757.40380859375 56.17702102661133 13048.7646484375 56.179298400878906 7570.20703125 56.18278121948242 8823.724609375 57.03511047363281 16118.9111328125 59.55720901489258 5443.53955078125 61.05099105834961 6618.85888671875 67.6340103149414 6927.8818359375 69.03463745117188 7486.5048828125 72.01094055175781 6677.43798828125 72.03202056884766 20645.509765625 72.04026794433594 9439.990234375 72.0479736328125 32577.37890625 72.05795288085938 17486.431640625 72.06172180175781 17667.607421875 72.071533203125 11645.2041015625 72.07610321044922 10930.443359375 72.08258056640625 21721.32421875 72.09398651123047 8826.154296875 72.10519409179688 6509.08935546875 72.11323547363281 15599.9775390625 72.12197875976562 10289.673828125 72.13131713867188 15746.205078125 72.14906311035156 9170.3193359375 72.15699005126953 6378.4208984375 77.49494171142578 5270.16650390625 85.20189666748047 17049.6484375 85.21382904052734 7976.7412109375 85.35208129882812 6353.43994140625 86.51052856445312 5828.56640625 91.1192398071289 6832.35595703125 95.89179992675781 11030.8984375 95.8978500366211 6009.22802734375 95.91548156738281 19725.83203125 95.92244720458984 17408.4375 95.93140411376953 6454.150390625 95.93634796142578 10840.1279296875 95.94348907470703 9522.39453125 95.95295715332031 12222.19140625 95.96912384033203 12467.8837890625 95.97737884521484 9088.529296875 95.99009704589844 8396.130859375 96.01609802246094 12474.123046875 96.03023529052734 9374.6298828125 96.04383850097656 9277.955078125 96.08483123779297 5629.48876953125 97.06634521484375 364944.34375 102.72562408447266 9818.560546875 106.41395568847656 5390.205078125 123.08230590820312 101406.7421875 124.58392333984375 5886.19580078125 124.58834075927734 6044.86181640625 124.66851806640625 6959.51806640625 124.67374420166016 9577.9833984375 124.68260192871094 10299.29296875 124.68767547607422 12102.2373046875 124.69376373291016 28043.98046875 124.71216583251953 11908.23828125 124.71932983398438 9743.1298828125 124.72783660888672 7710.12744140625 124.73667907714844 7430.7353515625 124.73960876464844 8000.03564453125 124.74420166015625 7810.74365234375 124.74964904785156 10419.2197265625 124.75723266601562 9004.5263671875 124.76141357421875 8918.76171875 124.76636505126953 7692.71875 124.77381134033203 9760.830078125 124.77800750732422 9001.75390625 124.78323364257812 10756.9208984375 124.78803253173828 8692.095703125 124.79534149169922 11853.4912109375 124.803466796875 10253.591796875 124.80789184570312 10328.615234375 124.81712341308594 14876.98046875 124.82471466064453 15104.9921875 124.82970428466797 14365.626953125 124.8376235961914 15584.16015625 124.84577941894531 12017.8466796875 124.85077667236328 12105.853515625 124.85885620117188 15371.7177734375 124.86711120605469 17226.6015625 124.87512969970703 14623.75390625 124.88036346435547 18808.609375 124.88827514648438 18772.400390625 124.8961181640625 14995.1630859375 124.90071105957031 16660.66015625 124.90864562988281 15769.7333984375 124.91344451904297 17944.123046875 124.92243194580078 18658.220703125 124.9299545288086 23483.3671875 124.93517303466797 26785.2734375 124.9432601928711 21747.439453125 124.95130157470703 26209.03125 124.95449829101562 25197.953125 124.9604721069336 36399.98828125 124.9678955078125 28271.17578125 124.97329711914062 40081.265625 124.98078155517578 30914.123046875 124.9849624633789 34230.64453125 124.99041748046875 38501.53125 124.99805450439453 44049.2421875 125.0036392211914 32010.1875 125.01075744628906 46711.28515625 125.01927185058594 45965.0546875 125.02766418457031 57616.61328125 125.03299713134766 54318.51171875 125.04008483886719 60835.8828125 125.04329681396484 56598.33984375 125.04923248291016 92786.25 125.0569839477539 93034.8984375 125.06307983398438 89570.6015625 125.06962585449219 93453.765625 125.07320404052734 106843.421875 125.07869720458984 170217.546875 125.0975341796875 23886536.0 125.11302947998047 157111.859375 125.12019348144531 133787.421875 125.12394714355469 114093.8359375 125.13594818115234 77671.0390625 125.14181518554688 94425.1953125 125.1497802734375 65812.46875 125.15289306640625 57528.19921875 125.15846252441406 60393.62890625 125.16365814208984 50481.625 125.17112731933594 51860.90234375 125.18782806396484 39588.0859375 125.19302368164062 39578.296875 125.20101928710938 39443.87890625 125.20792388916016 28381.732421875 125.21239471435547 27209.712890625 125.21804809570312 34264.125 125.22575378417969 25482.13671875 125.2307357788086 27315.2421875 125.23907470703125 26105.033203125 125.24742889404297 26480.982421875 125.25653076171875 21959.021484375 125.26345825195312 16946.9453125 125.2686996459961 22531.826171875 125.2774887084961 17050.931640625 125.28532409667969 18069.484375 125.29046630859375 18069.474609375 125.29840087890625 20729.06640625 125.30628204345703 13738.4541015625 125.31181335449219 15603.390625 125.31938171386719 15230.2998046875 125.32776641845703 14636.62109375 125.33305358886719 15259.77734375 125.34053039550781 13664.287109375 125.34498596191406 12799.212890625 125.35372924804688 12965.0439453125 125.36225891113281 15497.6396484375 125.36937713623047 9244.591796875 125.37477111816406 12904.7822265625 125.3818130493164 8991.74609375 125.38764190673828 14267.3125 125.39620971679688 10081.505859375 125.40419006347656 9376.931640625 125.40911865234375 8920.111328125 125.41361999511719 7989.2421875 125.4297103881836 9600.8330078125 125.43435668945312 8842.462890625 125.44271087646484 10002.2890625 125.44784545898438 8635.2109375 125.45528411865234 9956.892578125 125.45796203613281 7503.84814453125 125.4675521850586 7481.970703125 125.47183227539062 7197.03076171875 125.47632598876953 7318.70361328125 125.48196411132812 8498.8486328125 125.48942565917969 10450.201171875 125.5032730102539 25563.400390625 125.51018524169922 12418.0537109375 125.51898956298828 6490.6240234375 125.52423858642578 6244.06103515625 125.53560638427734 6020.4384765625 125.53965759277344 5719.27783203125 125.54425048828125 5790.39501953125 125.54924774169922 5670.220703125 125.55437469482422 5733.00048828125 125.56185913085938 6950.7177734375 125.56669616699219 6300.02197265625 125.57433319091797 7849.3876953125 125.57953643798828 6302.8330078125 125.59968566894531 6532.1416015625 125.6041259765625 8050.5732421875 125.73602294921875 8045.7099609375 125.7414779663086 6605.9208984375 125.745361328125 6516.0224609375 131.27114868164062 10155.8876953125 133.96469116210938 15371.74609375 134.00949096679688 12492.2138671875 134.05552673339844 9519.6669921875 134.07386779785156 12658.966796875 134.1092071533203 7729.51220703125 143.10816955566406 159385.953125 166.22476196289062 9869.7236328125 187.09776306152344 383900.0 188.10098266601562 40173.27734375 192.36148071289062 12236.02734375 198.37832641601562 11700.21484375 199.1439666748047 14756.2685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677576 PEPMASS=375.203339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677576 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677576 SCANS=790 95.87823486328125 5248.171875 95.88600158691406 5700.41796875 95.8971176147461 5551.97119140625 95.90422821044922 16837.50390625 95.91181182861328 9544.087890625 95.92057037353516 8619.765625 95.92964935302734 14062.3388671875 95.93724060058594 6914.57275390625 95.95259857177734 9266.5078125 95.96001434326172 12996.916015625 95.97410583496094 5120.12109375 95.9928970336914 13053.794921875 95.99989318847656 6241.45263671875 96.00779724121094 7395.84228515625 96.02185821533203 11339.4970703125 96.12995147705078 5552.44091796875 96.16073608398438 5201.6337890625 102.72588348388672 6405.47314453125 125.09744262695312 43716.59375 131.2716522216797 8626.228515625 133.93600463867188 9604.5751953125 133.9458770751953 7209.302734375 133.96005249023438 9483.4072265625 133.9799346923828 12714.2314453125 134.01095581054688 9174.107421875 134.02284240722656 8345.1953125 134.03628540039062 7079.0732421875 134.07064819335938 7844.8193359375 134.0829620361328 5756.78369140625 134.09051513671875 6419.6806640625 134.116943359375 6327.29638671875 135.183349609375 5671.4384765625 154.55113220214844 5486.6640625 157.4651641845703 9554.6513671875 166.22543334960938 7570.94580078125 173.57601928710938 6002.72021484375 178.62486267089844 5085.4560546875 187.09765625 1337297.625 187.12460327148438 6698.8017578125 187.13096618652344 5861.61376953125 192.3611602783203 7408.66845703125 198.37574768066406 7248.4296875 199.1449432373047 10335.3447265625 200.07174682617188 5109.841796875 200.09207153320312 11760.736328125 200.10601806640625 8717.8212890625 200.12994384765625 9968.802734375 200.14413452148438 6316.7177734375 200.18556213378906 13256.7060546875 200.2486114501953 9631.46875 200.297119140625 10136.69921875 200.33389282226562 9238.501953125 200.3611297607422 7192.26123046875 205.2168426513672 7915.82958984375 206.3816680908203 4623.4931640625 236.66143798828125 4408.03564453125 259.72833251953125 10131.1904296875 271.2594909667969 16936.546875 273.6112060546875 7218.87890625 278.4915771484375 4195.16552734375 278.50408935546875 4204.73828125 279.2225036621094 5566.33740234375 279.49041748046875 7169.54638671875 283.861083984375 11470.7734375 284.5787048339844 5229.64794921875 303.75738525390625 4780.91748046875 330.91839599609375 9340.28125 331.0509033203125 7200.77587890625 331.0968017578125 6210.0693359375 339.2359619140625 12077.771484375 340.6818542480469 7293.2275390625 340.7898864746094 35934.2109375 342.97760009765625 5323.20947265625 354.29876708984375 17731.33984375 356.8940124511719 5536.77490234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677577 PEPMASS=397.185455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677577 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677577 SCANS=793 95.90699005126953 11642.9912109375 95.91571807861328 8442.31640625 95.9228744506836 6712.7783203125 95.93026733398438 8786.607421875 95.93406677246094 15029.2890625 95.94020080566406 8260.21484375 95.94718933105469 5397.8994140625 95.96041870117188 8972.302734375 95.96997833251953 13558.265625 95.99434661865234 7761.78271484375 96.00104522705078 7663.6015625 96.01274871826172 6236.75732421875 96.02076721191406 9084.998046875 96.02970123291016 6917.267578125 96.05738830566406 5248.2177734375 96.07551574707031 7696.50634765625 102.72510528564453 6879.4599609375 106.93505859375 4686.33544921875 131.2711181640625 9426.4501953125 133.93829345703125 5805.1259765625 133.96405029296875 10010.4541015625 133.98342895507812 13235.8251953125 133.99725341796875 12252.8427734375 134.0179443359375 5726.76025390625 134.0286102294922 9138.0244140625 134.04286193847656 9959.998046875 134.09072875976562 5258.65869140625 134.13943481445312 6449.7958984375 134.15750122070312 4943.7587890625 137.38026428222656 6689.52978515625 148.72174072265625 5011.72265625 157.46621704101562 6778.88623046875 165.08460998535156 5443.6796875 166.97882080078125 4527.3310546875 187.09310913085938 8123.93115234375 192.3602752685547 9090.3388671875 199.14488220214844 10869.7841796875 200.07875061035156 7717.3974609375 200.11122131347656 7364.6318359375 200.14349365234375 11672.9638671875 200.1527862548828 8737.38671875 200.17105102539062 6167.59619140625 200.19825744628906 13633.212890625 200.2195587158203 8352.9443359375 200.26504516601562 12399.83203125 200.30877685546875 6869.62548828125 200.34422302246094 9821.123046875 205.22216796875 9382.9345703125 209.057861328125 8619.037109375 209.07958984375 2348055.5 209.11073303222656 11343.798828125 227.07760620117188 9668.171875 258.5791320800781 4733.34375 259.73321533203125 11248.9599609375 271.25927734375 14234.1484375 283.862548828125 11359.4501953125 305.92803955078125 4789.20263671875 330.741455078125 7323.150390625 330.862548828125 5926.5908203125 330.93310546875 8356.978515625 331.2556457519531 4914.27294921875 339.20172119140625 5658.66064453125 339.24481201171875 9868.0439453125 340.767578125 6745.39111328125 340.824951171875 31272.458984375 340.88055419921875 6593.73974609375 354.29827880859375 13923.3984375 379.16192626953125 131895.71875 380.1717529296875 6652.46728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677578 PEPMASS=187.097656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677578 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677578 SCANS=831 55.96712875366211 131230.265625 55.97026824951172 141939.265625 55.979522705078125 330727.21875 55.982269287109375 391139.9375 55.986759185791016 172624.90625 55.98899459838867 96786.421875 55.99165344238281 388235.71875 55.9943733215332 449190.78125 55.99861526489258 159313.34375 56.002479553222656 233272.21875 56.00758743286133 264381.03125 56.011722564697266 278570.125 56.01533508300781 306739.40625 56.01894760131836 169318.8125 56.021728515625 100410.6640625 56.02461624145508 110489.4765625 56.02852249145508 197887.15625 56.032833099365234 187075.609375 56.03631591796875 261745.1875 56.041934967041016 163535.40625 56.04496383666992 170962.96875 56.047367095947266 197068.46875 56.04945373535156 140402.171875 56.05561065673828 154908.609375 56.05916976928711 123664.8359375 56.061702728271484 83762.5390625 56.06337356567383 61701.7109375 56.06778335571289 192575.078125 56.071407318115234 103678.03125 56.07537078857422 144882.875 56.080230712890625 137079.9375 56.08363342285156 95366.9765625 56.08753204345703 62307.90625 56.09197998046875 79106.0703125 56.10447692871094 94420.375 57.035057067871094 136159.8125 63.20163345336914 59264.3203125 67.81106567382812 57008.7109375 71.89627075195312 76655.734375 71.89976501464844 149618.734375 71.9029769897461 129122.8828125 71.91011047363281 81539.4375 71.91738891601562 274080.75 71.92035675048828 203690.6875 71.92778778076172 183309.96875 71.93994140625 181643.953125 71.94292449951172 179445.796875 71.94791412353516 160905.796875 71.95276641845703 90995.328125 71.95709991455078 104573.9609375 71.96166229248047 136113.890625 71.96771240234375 103971.8359375 71.9741439819336 175370.8125 71.9798583984375 172894.984375 71.99127197265625 143158.34375 71.9980239868164 105971.2890625 72.00823974609375 144873.484375 72.01658630371094 99402.3203125 72.02547454833984 121557.296875 85.16271209716797 91200.7734375 85.17501068115234 173686.96875 88.32266235351562 60516.71875 95.72001647949219 72481.984375 95.74002838134766 156175.21875 95.7468032836914 206898.390625 95.7601318359375 141001.203125 95.77632141113281 102274.3671875 95.8021240234375 169138.25 95.82939910888672 112922.4765625 95.83719635009766 118963.0546875 95.85523986816406 86049.984375 95.85972595214844 86990.9765625 95.86802673339844 81140.4453125 95.92001342773438 74068.171875 95.93428802490234 68866.796875 96.78138732910156 65662.1875 97.0663070678711 2884052.75 110.18370819091797 70773.1328125 116.01145935058594 67643.6640625 116.05587768554688 66569.2734375 123.08235168457031 714415.1875 124.6917495727539 181063.625 124.72921752929688 70980.4609375 124.73534393310547 70885.8984375 124.74887084960938 82161.7109375 124.75404357910156 75343.875 124.76170349121094 103077.2265625 124.78688049316406 115717.09375 124.79216766357422 81304.0078125 124.79620361328125 66236.0390625 124.8038330078125 123027.4140625 124.81187438964844 90225.3203125 124.81583404541016 91199.53125 124.82138061523438 110038.9609375 124.82868957519531 97534.421875 124.83302307128906 105422.8984375 124.837158203125 93339.046875 124.84599304199219 130673.5546875 124.85305786132812 84605.046875 124.8586654663086 131226.546875 124.8751449584961 113867.9453125 124.87931060791016 116124.3671875 124.88307189941406 109245.6953125 124.88722229003906 112676.7421875 124.8923110961914 154405.875 124.89602661132812 134330.953125 124.90495300292969 133801.109375 124.91291046142578 140859.0625 124.9171142578125 155152.9375 124.92221069335938 201000.3125 124.9281234741211 119782.4921875 124.93478393554688 293463.09375 124.94312286376953 280272.125 124.95069122314453 165681.4375 124.95553588867188 220645.875 124.96003723144531 250691.984375 124.96526336669922 192837.078125 124.9725112915039 316115.1875 124.9806137084961 240691.1875 124.9840087890625 229449.765625 124.98954772949219 307444.84375 124.99757385253906 271212.09375 125.00218200683594 293649.3125 125.01078033447266 387762.8125 125.01847839355469 356458.71875 125.02313995361328 438245.65625 125.029052734375 390333.15625 125.03502655029297 431486.3125 125.04039764404297 656930.0625 125.04873657226562 686724.5 125.05693817138672 706665.25 125.06100463867188 769451.25 125.06624603271484 832426.125 125.0741195678711 1146204.625 125.07914733886719 1085175.375 125.09752655029297 206170400.0 125.11279296875 1168938.5 125.11710357666016 1022102.9375 125.12458801269531 1089818.0 125.13231658935547 745118.75 125.1368179321289 718933.875 125.1500473022461 640124.75 125.15840911865234 516277.34375 125.16136169433594 465521.8125 125.1661148071289 408015.90625 125.17491912841797 380803.625 125.1797103881836 386572.40625 125.18769073486328 327177.28125 125.19160461425781 289277.4375 125.19583129882812 271285.71875 125.20002746582031 263908.84375 125.20384216308594 239190.765625 125.21285247802734 242759.515625 125.217529296875 246958.921875 125.22614288330078 264778.875 125.2309799194336 190969.140625 125.238525390625 183849.859375 125.24234008789062 179528.78125 125.2474365234375 192856.40625 125.25586700439453 196889.421875 125.26397705078125 155199.859375 125.26872253417969 194908.109375 125.27693176269531 164862.671875 125.28079223632812 141626.5 125.28886413574219 122612.7734375 125.29401397705078 154631.0 125.29901123046875 115571.5859375 125.3067855834961 141388.4375 125.31510925292969 121654.5078125 125.31800079345703 105688.65625 125.32323455810547 114111.7734375 125.32760620117188 114340.5 125.331298828125 104716.25 125.33628845214844 112636.3984375 125.34483337402344 101400.59375 125.35295104980469 93733.8359375 125.3580093383789 120140.6015625 125.36618041992188 139149.59375 125.37137603759766 93024.3203125 125.3790283203125 122478.8984375 125.3869400024414 98186.421875 125.39508056640625 82737.984375 125.4081039428711 67858.875 125.41248321533203 71120.9296875 125.41578674316406 61494.25390625 125.4509506225586 92399.953125 125.4559326171875 60243.87890625 125.50566864013672 185721.28125 133.7145233154297 130709.9765625 133.72409057617188 123437.796875 133.76022338867188 122787.921875 133.7950439453125 110707.875 133.81195068359375 154959.625 133.828857421875 94290.640625 143.10816955566406 1170263.875 166.5939178466797 88175.5234375 173.31124877929688 69812.609375 185.58714294433594 59827.59375 187.054443359375 106283.71875 187.0625 99363.4296875 187.09776306152344 21409370.0 187.12400817871094 98628.0234375 187.13165283203125 108973.84375 198.72341918945312 88805.9609375 199.5019989013672 151688.890625 199.73805236816406 205961.25 199.7541961669922 116990.34375 199.7770538330078 71187.9375 199.79896545410156 117167.1640625 199.82147216796875 139605.046875 199.83937072753906 71259.5859375 199.8588409423828 155363.1875 199.89768981933594 82152.0390625 199.91571044921875 151131.796875 199.99464416503906 185125.265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677579 PEPMASS=375.203033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677579 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677579 SCANS=832 95.7109146118164 6131.77392578125 95.71611785888672 6030.1904296875 95.73019409179688 8388.39453125 95.73738861083984 21356.751953125 95.75004577636719 13447.6005859375 95.76561737060547 6005.826171875 95.77776336669922 6175.84326171875 95.78768920898438 11144.8076171875 95.79845428466797 6099.369140625 95.80509948730469 9510.5009765625 95.83338165283203 8363.56640625 95.83966064453125 6817.6064453125 95.8488540649414 7260.06201171875 95.87448120117188 5216.615234375 95.88804626464844 6047.4580078125 110.58587646484375 5151.431640625 116.05597686767578 4451.2861328125 121.16728973388672 5005.365234375 125.09707641601562 67327.375 131.23036193847656 10141.2314453125 133.7027587890625 5217.96484375 133.7144775390625 11499.5361328125 133.74461364746094 6068.22119140625 133.75961303710938 5702.552734375 133.7932586669922 6450.91650390625 133.8079376220703 7203.81640625 133.82225036621094 8217.6953125 133.95541381835938 5613.85302734375 143.39942932128906 5104.49072265625 152.9337158203125 4553.150390625 158.2449951171875 5679.6357421875 173.55078125 4730.04248046875 177.39060974121094 4864.70849609375 187.03903198242188 10305.4609375 187.04580688476562 8115.037109375 187.05470275878906 11495.654296875 187.09744262695312 1864287.625 187.17861938476562 7345.02978515625 190.97344970703125 5713.9306640625 191.07809448242188 13263.21484375 191.1077117919922 26454.8671875 191.12464904785156 22145.79296875 191.1438751220703 14178.251953125 192.29957580566406 10056.9853515625 196.55368041992188 4611.896484375 198.7220001220703 9311.595703125 199.5023956298828 13395.0361328125 199.63116455078125 5939.158203125 199.70681762695312 5400.7783203125 199.7225799560547 11132.0244140625 199.80618286132812 12391.5166015625 199.82940673828125 9535.0234375 199.8456573486328 8698.0595703125 199.89605712890625 12366.6357421875 199.92295837402344 7774.345703125 199.9523468017578 7175.62255859375 199.98182678222656 10578.8720703125 200.06790161132812 5452.15576171875 205.67189025878906 6546.40966796875 237.3370361328125 6107.02392578125 251.33973693847656 6040.80908203125 260.3049621582031 11694.1513671875 260.6582336425781 5188.3046875 271.1745910644531 13987.578125 273.611083984375 7682.1845703125 279.9758605957031 6664.9951171875 281.88006591796875 5976.59619140625 283.8616638183594 14988.8115234375 330.1417541503906 7660.02001953125 330.2750549316406 7890.05224609375 339.989013671875 12077.0068359375 340.703369140625 30968.94921875 354.1864318847656 17238.486328125 364.1035461425781 5391.71533203125 384.5601501464844 5827.95849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677580 PEPMASS=397.18512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677580 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677580 SCANS=835 95.7461929321289 10884.6826171875 95.77191162109375 19365.806640625 95.78202819824219 6642.28564453125 95.7947006225586 8967.6552734375 95.82433319091797 11141.6396484375 95.83165740966797 11825.5185546875 95.84507751464844 8336.970703125 95.87891387939453 4815.482421875 95.8828125 5890.669921875 95.90856170654297 6098.55517578125 99.13335418701172 5172.19775390625 118.7280044555664 4421.0517578125 125.09366607666016 8976.5146484375 131.21861267089844 11132.4130859375 133.7317352294922 4674.5107421875 133.7567901611328 12773.7158203125 133.80496215820312 8222.109375 133.83804321289062 8336.01953125 133.8504180908203 9004.2900390625 133.8895263671875 9030.7900390625 133.9363555908203 6364.9287109375 134.30926513671875 4588.73974609375 134.3740692138672 4976.0087890625 166.59695434570312 7871.66650390625 172.280517578125 4256.7568359375 173.53956604003906 7232.587890625 174.7264862060547 4241.19482421875 185.31149291992188 6587.8994140625 187.0925750732422 13626.888671875 192.28347778320312 8868.61328125 195.20265197753906 6165.48681640625 198.72264099121094 7780.45703125 199.50497436523438 11389.6513671875 199.58282470703125 5732.951171875 199.79432678222656 13837.6904296875 199.82101440429688 6926.251953125 199.87351989746094 10948.9755859375 199.888916015625 7881.54736328125 199.90121459960938 5394.19775390625 199.92938232421875 7323.02294921875 199.95852661132812 10449.818359375 200.0026092529297 4927.16064453125 200.01556396484375 6523.728515625 200.02439880371094 5846.8779296875 200.0484619140625 7745.09521484375 200.08563232421875 4603.9091796875 200.114013671875 9097.10546875 200.17327880859375 5326.43359375 205.6763916015625 6906.38427734375 209.0293731689453 21180.05078125 209.03802490234375 17714.904296875 209.0475311279297 22219.841796875 209.0794677734375 3317939.25 227.07830810546875 12072.87109375 260.3099060058594 10795.9169921875 271.1522521972656 12681.2666015625 278.7267761230469 6229.6318359375 278.7672119140625 5330.02001953125 280.8895263671875 5297.56005859375 281.16607666015625 8862.20703125 283.86370849609375 19919.482421875 330.41741943359375 11515.7333984375 330.66748046875 4934.3193359375 339.99884033203125 14242.431640625 340.5331115722656 4655.44970703125 340.6516418457031 7286.017578125 340.6987609863281 17564.990234375 340.7347717285156 25501.849609375 340.76708984375 10514.921875 354.1575012207031 14863.50390625 379.161376953125 163914.640625 397.0480651855469 5199.228515625 402.2105712890625 5708.76953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677581 PEPMASS=187.097565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677581 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677581 SCANS=829 53.369869232177734 4804.96435546875 55.656681060791016 3993.80126953125 55.99120330810547 9580.66015625 55.993900299072266 5680.12841796875 55.996768951416016 9071.552734375 55.99992370605469 8714.96484375 56.00352478027344 31171.21484375 56.010860443115234 13597.1337890625 56.015987396240234 44873.84765625 56.020015716552734 12612.193359375 56.022220611572266 22453.427734375 56.02558517456055 21131.203125 56.02816390991211 9138.0126953125 56.03179168701172 19656.373046875 56.03564453125 18525.50390625 56.03942108154297 20599.427734375 56.044708251953125 8723.0146484375 56.046504974365234 11685.3046875 56.051029205322266 12752.9677734375 56.05303955078125 12317.2412109375 56.05649185180664 14294.970703125 56.05925369262695 15123.89453125 56.065826416015625 14202.1630859375 56.068294525146484 8907.6748046875 56.072784423828125 16126.4970703125 56.07794952392578 13378.80859375 56.08510208129883 13298.0400390625 56.09030532836914 8994.3828125 56.093177795410156 5774.875 56.097286224365234 10645.220703125 56.101776123046875 6827.38720703125 58.74534606933594 4358.3115234375 60.75740432739258 4682.0966796875 67.82659149169922 4698.35888671875 71.33856964111328 4743.677734375 71.92776489257812 16340.5224609375 71.9316177368164 8906.0947265625 71.94597625732422 26475.328125 71.95147705078125 12396.3095703125 71.95928955078125 17889.900390625 71.9637222290039 8878.1171875 71.9697036743164 9890.57421875 71.97382354736328 9927.3310546875 71.98018646240234 12084.849609375 71.98709106445312 13027.9580078125 71.99073791503906 8283.466796875 71.99372863769531 7712.91162109375 72.00028228759766 6866.185546875 72.0052719116211 11203.908203125 72.01116943359375 13601.1982421875 72.01832580566406 6959.0517578125 72.02335357666016 9032.8916015625 72.02890014648438 8484.953125 72.0353012084961 5779.53076171875 72.04595947265625 7192.82861328125 85.18814086914062 17877.705078125 85.21588897705078 5064.49072265625 85.92708587646484 5120.78515625 95.75825500488281 6210.6728515625 95.78021240234375 14584.8388671875 95.78474426269531 14086.1201171875 95.8006362915039 10774.2109375 95.80904388427734 5382.978515625 95.8220443725586 9084.28515625 95.83074951171875 4960.34716796875 95.83928680419922 7748.27099609375 95.84239196777344 6301.63232421875 95.85336303710938 9417.0380859375 95.87185668945312 7690.19189453125 95.88002014160156 8924.9736328125 95.9081802368164 9341.7021484375 97.06623840332031 74716.15625 120.12737274169922 4781.29931640625 121.93759155273438 4698.83984375 123.08177185058594 16148.11328125 124.69390869140625 8529.673828125 124.94281005859375 6658.60693359375 124.94611358642578 6309.056640625 124.9513168334961 8310.8427734375 124.95829772949219 5748.4462890625 124.96349334716797 7313.29296875 124.96794891357422 7756.419921875 124.9716796875 6441.515625 124.97590637207031 6706.89501953125 124.9807357788086 9158.1318359375 124.98522186279297 7770.93310546875 124.99371337890625 15630.7880859375 125.00182342529297 11456.091796875 125.00508880615234 8688.775390625 125.01017761230469 11376.1259765625 125.01395416259766 10092.1171875 125.0185317993164 11917.359375 125.02283477783203 13822.6103515625 125.026611328125 12191.744140625 125.03155517578125 15134.0009765625 125.04006958007812 23344.966796875 125.0481948852539 20025.470703125 125.05255126953125 22388.787109375 125.0556640625 19936.640625 125.06128692626953 32180.818359375 125.06978607177734 39006.2578125 125.078125 51679.1171875 125.08667755126953 21442.138671875 125.09736633300781 7062840.5 125.11223602294922 41112.98046875 125.12026977539062 49165.0390625 125.12877655029297 36000.3984375 125.13714599609375 30425.314453125 125.14507293701172 19473.361328125 125.14974212646484 20803.650390625 125.15825653076172 19778.556640625 125.1666488647461 14853.3173828125 125.17472076416016 11612.2939453125 125.1795883178711 16177.845703125 125.18778228759766 11131.0537109375 125.19161987304688 9249.03515625 125.19554138183594 8250.8876953125 125.20037078857422 9067.546875 125.2042465209961 7823.5341796875 125.2085189819336 7302.14599609375 125.21317291259766 7963.4033203125 125.21684265136719 7128.25048828125 125.221923828125 8431.392578125 125.25979614257812 6597.38916015625 133.77134704589844 13308.7607421875 133.78387451171875 11117.05859375 133.81649780273438 10853.8310546875 133.8724822998047 11054.716796875 133.91770935058594 6097.6826171875 143.10804748535156 34687.83984375 145.038818359375 5575.00830078125 157.41940307617188 5252.54541015625 166.60934448242188 8097.5859375 169.0870361328125 24363.021484375 191.09967041015625 14475.287109375 191.1168212890625 15145.5771484375 191.13674926757812 6390.0205078125 192.30130004882812 6812.38720703125 198.6976776123047 7447.4130859375 198.7456512451172 9380.373046875 199.52700805664062 11446.4453125 199.80987548828125 8621.736328125 199.83262634277344 11684.60546875 199.8903045654297 13279.037109375 199.92041015625 7562.970703125 199.9949188232422 13813.3212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677582 PEPMASS=375.20282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677582 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677582 SCANS=833 95.14686584472656 4662.08251953125 95.77006530761719 15878.41015625 95.78443145751953 10036.322265625 95.78900146484375 10481.61328125 95.79513549804688 7459.2099609375 95.817626953125 8633.91015625 95.82897186279297 9863.697265625 95.86042022705078 8910.5771484375 95.86721801757812 6026.74365234375 95.88087463378906 5684.88037109375 95.89669036865234 5291.49658203125 95.90738677978516 5257.685546875 98.54549407958984 4274.671875 102.56004333496094 4237.90185546875 125.09741973876953 65026.40625 131.2119598388672 4373.0869140625 131.22964477539062 6083.30517578125 133.74928283691406 7403.1708984375 133.7593536376953 10924.97265625 133.76718139648438 5563.66650390625 133.78221130371094 6208.017578125 133.79405212402344 5576.3828125 133.82711791992188 10653.3125 133.8509979248047 13293.3154296875 133.9003143310547 7393.7412109375 166.60595703125 8876.25390625 171.23336791992188 4820.0439453125 187.04635620117188 6944.96826171875 187.05300903320312 5954.2021484375 187.06234741210938 15809.0849609375 187.09744262695312 1848342.875 187.12429809570312 10509.5478515625 187.1396026611328 15663.5439453125 192.30247497558594 8713.65625 198.74661254882812 7810.11669921875 199.5255126953125 10928.9853515625 199.79275512695312 7919.4296875 199.81129455566406 11599.984375 199.833984375 9760.9892578125 199.87310791015625 10903.8876953125 199.89944458007812 9821.1220703125 199.9164276123047 9053.037109375 199.96336364746094 12576.6904296875 200.0481719970703 9764.2060546875 200.13221740722656 4847.9814453125 205.68565368652344 7321.919921875 253.98997497558594 4535.95361328125 260.3208923339844 11038.546875 271.1741638183594 13257.7392578125 273.61358642578125 8288.2373046875 278.03570556640625 4803.59716796875 279.81878662109375 7971.69091796875 280.460205078125 5544.97509765625 280.62030029296875 6786.7353515625 283.8629455566406 17924.19921875 330.3815002441406 6996.3349609375 330.4379577636719 6116.1435546875 330.583984375 5966.12646484375 340.0095520019531 13904.3076171875 340.7500915527344 32065.1328125 340.8529052734375 7458.76708984375 354.18865966796875 16398.076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677583 PEPMASS=397.18515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677583 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677583 SCANS=834 95.75516510009766 4795.64990234375 95.76158142089844 5201.916015625 95.77982330322266 9847.890625 95.7874984741211 16515.583984375 95.80152130126953 10955.478515625 95.81170654296875 8411.90234375 95.820068359375 7682.79150390625 95.82373046875 7781.259765625 95.84087371826172 6882.8330078125 95.85738372802734 7938.27685546875 95.86825561523438 8203.7734375 95.87682342529297 6311.5263671875 95.88438415527344 6723.2880859375 95.91188049316406 6701.75830078125 97.05805206298828 4926.708984375 107.0700454711914 5485.02099609375 112.42770385742188 4269.552734375 131.2412872314453 10033.056640625 133.77816772460938 9578.9169921875 133.78773498535156 10755.7470703125 133.79966735839844 5904.18017578125 133.80502319335938 5617.5625 133.81802368164062 10671.2744140625 133.8215789794922 10519.4794921875 133.8551788330078 6637.94091796875 133.8632354736328 5911.63037109375 133.87734985351562 5954.41650390625 133.88983154296875 8200.1005859375 133.92384338378906 5373.00634765625 134.16748046875 5113.201171875 135.0941162109375 5055.59130859375 141.09002685546875 5605.16796875 143.44354248046875 4948.81884765625 151.6304473876953 5132.3330078125 157.4320526123047 6540.1826171875 164.42874145507812 4467.60400390625 166.60015869140625 7699.7177734375 168.78172302246094 5647.111328125 173.56570434570312 6735.02001953125 187.0928955078125 14065.3798828125 191.06411743164062 4861.7333984375 191.08201599121094 13995.419921875 191.09552001953125 19076.76953125 191.1138916015625 22086.806640625 191.14341735839844 10928.19921875 192.31846618652344 7754.2587890625 199.5265655517578 10941.43359375 199.8123779296875 6829.31982421875 199.8399200439453 12115.001953125 199.87173461914062 9595.0908203125 199.90194702148438 12181.462890625 199.93226623535156 5731.1640625 199.9510955810547 4653.1767578125 199.95895385742188 4885.4052734375 199.97381591796875 6960.17919921875 199.9998321533203 10794.9072265625 200.03465270996094 5501.1337890625 200.0791473388672 6402.18017578125 205.68148803710938 9828.3515625 206.28134155273438 6079.8447265625 209.04759216308594 26054.70703125 209.0554962158203 8633.828125 209.07949829101562 3680664.75 209.16650390625 17546.5703125 209.17535400390625 10929.2451171875 209.1842041015625 14654.0380859375 209.525146484375 5315.81494140625 210.29446411132812 4786.95263671875 227.077392578125 16677.01953125 228.78553771972656 5556.3017578125 241.29306030273438 4694.42333984375 260.31451416015625 12433.6865234375 261.57550048828125 5269.517578125 265.2447509765625 4928.94580078125 271.1977844238281 16833.033203125 271.474853515625 5054.900390625 273.60943603515625 7557.58544921875 283.8631896972656 14325.0703125 322.8359375 4792.92138671875 330.4995422363281 7774.078125 330.5482482910156 10549.349609375 330.646484375 6321.701171875 340.0024108886719 14387.7060546875 340.5245056152344 5156.85986328125 340.616943359375 5246.60546875 340.646484375 5348.0703125 340.7218017578125 25045.404296875 340.7669372558594 19424.576171875 354.21893310546875 18776.60546875 364.4580078125 6102.48779296875 379.1617431640625 150795.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006677584 PEPMASS=187.097549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677584 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677584 SCANS=844 53.89338684082031 52295.12890625 55.951480865478516 66530.3125 55.954063415527344 85734.125 55.959171295166016 104972.375 55.963497161865234 185673.0 55.966461181640625 295057.46875 55.9714469909668 177169.125 55.97626876831055 299837.34375 55.978912353515625 293454.4375 55.98383712768555 214583.25 55.98640823364258 148200.03125 55.990478515625 209003.984375 55.9943733215332 191164.0 55.997283935546875 213538.59375 56.00120162963867 161767.5625 56.003028869628906 184771.046875 56.00617218017578 61681.2578125 56.009281158447266 99728.84375 56.01496124267578 254851.0 56.01852798461914 83740.5546875 56.021690368652344 193472.984375 56.024505615234375 120807.046875 56.02743148803711 146943.46875 56.03309631347656 142809.828125 56.03480529785156 100332.671875 56.036895751953125 83392.0859375 56.04090118408203 142193.6875 56.04496383666992 104992.4140625 56.04909896850586 81314.9609375 56.05311584472656 143817.265625 56.05709457397461 83058.84375 56.06157684326172 75801.671875 56.065032958984375 84537.3046875 56.069541931152344 94429.0234375 61.05116653442383 70366.4765625 67.72388458251953 58657.19140625 71.88227081298828 148713.125 71.8902587890625 102038.2265625 71.8965835571289 169430.1875 71.90036010742188 261945.125 71.90834045410156 138613.71875 71.91474151611328 94971.921875 71.91903686523438 170086.421875 71.92591857910156 52557.43359375 71.93297576904297 149977.046875 71.93777465820312 100345.03125 71.94381713867188 119026.21875 71.95051574707031 125687.75 71.95500183105469 107212.234375 71.96208190917969 133836.5625 71.97167205810547 72784.84375 71.9802017211914 101030.5390625 71.9830322265625 64800.28515625 71.98857879638672 107197.0625 72.00790405273438 52044.2578125 72.0250473022461 49756.69921875 74.94905853271484 58066.83984375 85.17676544189453 175646.484375 88.33502960205078 60537.828125 95.21749114990234 65335.62109375 95.22306060791016 42981.84765625 95.6866455078125 66330.328125 95.69332885742188 78587.546875 95.71375274658203 116570.7421875 95.72005462646484 186561.46875 95.73133850097656 67970.15625 95.73686218261719 67814.265625 95.74807739257812 84767.359375 95.75395965576172 53357.40234375 95.7674560546875 116713.1015625 95.77716064453125 108702.671875 95.78768157958984 98399.890625 95.802978515625 85798.453125 95.81499481201172 85295.0625 95.84239959716797 90005.5703125 97.06625366210938 638674.75 110.94673156738281 49085.4765625 123.08230590820312 145993.765625 124.94715881347656 75847.828125 124.9532241821289 55853.10546875 124.98089599609375 82285.1015625 124.98871612548828 67664.3515625 124.99345397949219 92839.015625 124.99813079833984 82958.4765625 125.00603485107422 112306.6484375 125.00889587402344 84917.59375 125.01465606689453 112038.640625 125.02307891845703 139290.3125 125.03116607666016 131365.875 125.03553771972656 157374.609375 125.04010009765625 167809.765625 125.04827880859375 179165.078125 125.05240631103516 191436.84375 125.05667114257812 209550.46875 125.06023406982422 207285.015625 125.06558227539062 334427.125 125.07402801513672 385990.125 125.08211517333984 411857.875 125.09740447998047 67075816.0 125.11598205566406 435817.65625 125.12444305419922 357598.1875 125.1326904296875 272990.875 125.1368179321289 244642.375 125.14541625976562 202526.890625 125.14851379394531 160311.40625 125.15401458740234 160466.625 125.16246795654297 166903.28125 125.16665649414062 144436.109375 125.17536163330078 135010.734375 125.18326568603516 95157.359375 125.18797302246094 105596.1171875 125.20088958740234 117178.2578125 125.20905303955078 84484.6875 125.21292114257812 74958.1875 125.21800231933594 80439.609375 125.22615051269531 74696.875 131.21730041503906 79162.453125 133.6348876953125 77542.359375 133.68043518066406 126363.3203125 133.6895294189453 124228.484375 133.7200164794922 70634.3515625 133.727294921875 81573.0546875 133.7802734375 108741.8359375 133.83786010742188 95765.3671875 143.10781860351562 402098.96875 169.08689880371094 274647.125 176.54458618164062 56684.9453125 177.38385009765625 54289.484375 192.28204345703125 97840.7421875 198.75335693359375 96770.6953125 199.53741455078125 134490.75 199.6881866455078 152579.1875 199.7041778564453 88815.8125 199.72117614746094 78835.140625 199.73974609375 68632.203125 199.7665252685547 117221.3515625 199.78907775878906 104655.6640625 199.80796813964844 88852.078125 199.8577117919922 130983.171875 199.9390869140625 114913.21875 END IONS BEGIN IONS TITLE=CCMSLIB00006677585 PEPMASS=375.202911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677585 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677585 SCANS=840 95.71195220947266 7612.22607421875 95.71827697753906 14487.5478515625 95.72648620605469 9804.7529296875 95.73486328125 13653.45703125 95.73941040039062 6460.494140625 95.74514770507812 9035.5888671875 95.75807189941406 7777.5029296875 95.77271270751953 11484.9091796875 95.79119110107422 7447.943359375 95.80338287353516 6166.11083984375 95.80672454833984 6982.79638671875 95.81916809082031 9788.900390625 95.82506561279297 7693.9248046875 95.84689331054688 7946.31884765625 102.2009048461914 5332.10107421875 102.68893432617188 4834.8662109375 111.7911148071289 5164.02392578125 115.61284637451172 5102.08349609375 122.23896026611328 4724.72412109375 125.09747314453125 36110.015625 131.22225952148438 4950.09423828125 133.677001953125 6840.04541015625 133.6898956298828 8821.9765625 133.70335388183594 5423.05712890625 133.71139526367188 10424.650390625 133.72177124023438 6653.82080078125 133.7349853515625 8954.3271484375 133.7500762939453 5912.892578125 133.7688446044922 6991.29638671875 133.78236389160156 7699.453125 133.79942321777344 10023.4150390625 133.84500122070312 8413.203125 135.0181427001953 4685.87451171875 141.0510711669922 5672.65576171875 153.89016723632812 5585.13525390625 157.40292358398438 5345.54638671875 160.37220764160156 4655.5771484375 173.54063415527344 5634.19482421875 187.0974578857422 1010555.0 192.28700256347656 9966.021484375 193.52293395996094 5387.44287109375 198.75340270996094 6738.79736328125 199.5394287109375 11624.2890625 199.66233825683594 7481.53662109375 199.68692016601562 11312.4814453125 199.71170043945312 5413.32080078125 199.76918029785156 13751.3330078125 199.7954864501953 5964.3369140625 199.81838989257812 8623.255859375 199.83432006835938 6028.1484375 199.86412048339844 8539.1865234375 199.8897705078125 9716.3916015625 199.95147705078125 8171.2080078125 199.9715118408203 9686.0146484375 205.68923950195312 7305.89208984375 239.01124572753906 5210.978515625 266.15802001953125 5969.06787109375 271.15234375 11135.64453125 273.61090087890625 8915.8603515625 279.9329528808594 4858.81591796875 283.8658142089844 16570.2265625 321.99969482421875 5454.16748046875 330.21282958984375 5609.70361328125 330.3271484375 6347.05908203125 330.4224548339844 5295.09326171875 339.9850769042969 4784.517578125 340.0148620605469 11853.71875 340.5741271972656 9807.6005859375 340.6751708984375 22772.3671875 340.7079162597656 20292.015625 340.7392578125 8544.2529296875 354.15972900390625 13496.0693359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677586 PEPMASS=397.185272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_azelaic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=azelaic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=2266.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677586 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677586 SCANS=838 95.69725036621094 9074.533203125 95.7086181640625 7931.611328125 95.71601867675781 10870.4697265625 95.7238998413086 18161.873046875 95.73683166503906 17306.98046875 95.76795959472656 9958.4990234375 95.77778625488281 8258.80859375 95.79777526855469 5862.0224609375 95.8050308227539 8472.6240234375 95.82646179199219 8241.1162109375 95.83103942871094 7189.537109375 95.85282135009766 6362.7392578125 95.9088134765625 5136.91455078125 101.08741760253906 4488.091796875 102.05451965332031 4682.51025390625 107.72869873046875 4854.75244140625 114.50421142578125 4897.3388671875 115.60907745361328 4735.8798828125 133.6755828857422 5386.40576171875 133.68899536132812 10427.75 133.69808959960938 8996.841796875 133.70794677734375 10440.498046875 133.7408905029297 9447.1337890625 133.7543487548828 7233.07861328125 133.7766876220703 7256.2392578125 133.8211212158203 6317.357421875 133.84523010253906 5452.3115234375 141.53997802734375 5049.30126953125 166.60108947753906 8205.693359375 188.86859130859375 5519.5478515625 192.2884063720703 10431.4716796875 198.7543487548828 8782.11328125 199.53704833984375 13834.1162109375 199.69088745117188 10434.5380859375 199.70462036132812 11266.61328125 199.72323608398438 7051.6318359375 199.73667907714844 8444.6787109375 199.7776641845703 16319.5546875 199.84376525878906 9819.3916015625 199.87168884277344 7329.9638671875 199.92752075195312 12771.056640625 200.00509643554688 8129.6328125 205.68048095703125 8010.63818359375 209.0795440673828 3431601.0 209.11155700683594 22236.9921875 209.12020874023438 17938.46484375 209.12986755371094 24472.08984375 209.138427734375 13411.4814453125 214.24954223632812 5436.03857421875 227.07762145996094 10880.443359375 244.5640869140625 5804.3623046875 260.3180847167969 8344.19921875 271.15576171875 15798.96484375 278.1080017089844 4858.08984375 279.5352783203125 5637.11376953125 280.1795654296875 5411.02392578125 280.33721923828125 5120.943359375 281.1160583496094 6538.140625 281.4597473144531 5867.01708984375 283.8636779785156 19244.654296875 287.7091369628906 5433.498046875 288.2379150390625 5207.5634765625 321.5019836425781 5499.84765625 330.0757751464844 6189.51416015625 330.248291015625 8865.203125 330.36248779296875 6671.14990234375 340.0015563964844 13892.783203125 340.5760192871094 5784.7373046875 340.6826171875 31128.54296875 348.9692077636719 4902.306640625 350.2052001953125 4980.3310546875 352.05548095703125 4740.8046875 354.1656494140625 17900.33984375 379.16156005859375 155974.5625 380.1588439941406 6179.3369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677587 PEPMASS=249.112839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677587 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677587 SCANS=887 55.30177688598633 5596.970703125 55.3036994934082 7529.4912109375 55.3067741394043 16182.62890625 55.31110763549805 9061.7216796875 55.3151969909668 19476.49609375 55.31850051879883 36389.75 55.32072830200195 13125.685546875 55.323055267333984 26394.810546875 55.32685470581055 16086.1552734375 55.330894470214844 23571.58203125 55.33528137207031 21358.27734375 55.33869552612305 20403.505859375 55.34197235107422 26160.6953125 55.34503173828125 12287.2294921875 55.348541259765625 10290.8388671875 55.350685119628906 18227.4296875 55.35451889038086 10476.3408203125 55.357269287109375 12096.8251953125 55.36002731323242 11781.2900390625 55.36361312866211 18278.033203125 55.36536407470703 21952.556640625 55.36924362182617 7569.76123046875 55.37199401855469 6279.28173828125 55.37700653076172 20207.025390625 55.379791259765625 9514.009765625 55.38218307495117 11853.2548828125 55.385536193847656 10639.54296875 55.389251708984375 9654.2978515625 55.39179611206055 9795.119140625 55.394283294677734 11030.94140625 55.397361755371094 13318.767578125 55.40330123901367 8617.2919921875 55.4059944152832 10047.205078125 55.40920639038086 9727.6162109375 55.41450119018555 7643.43408203125 55.418052673339844 10409.4052734375 55.421348571777344 8174.20849609375 55.42980194091797 6184.1259765625 57.40224075317383 5142.44482421875 59.045692443847656 5005.37158203125 64.08853149414062 4856.55126953125 66.78814697265625 5397.71533203125 70.96527862548828 5516.294921875 71.04356384277344 10173.3369140625 71.04821014404297 15902.4169921875 71.05159759521484 15088.6904296875 71.05419158935547 6588.34228515625 71.05833435058594 10401.07421875 71.05973815917969 12346.611328125 71.06800842285156 21822.1328125 71.07254028320312 8872.4580078125 71.07925415039062 9742.5478515625 71.08290100097656 11207.390625 71.09960174560547 11692.7587890625 71.10478973388672 9769.1904296875 71.1082534790039 7262.62353515625 71.11459350585938 12765.7470703125 71.11919403076172 7654.78662109375 71.13143157958984 10838.669921875 71.13697814941406 11135.072265625 71.14093017578125 7858.37158203125 71.154296875 8099.9443359375 71.1721420288086 8073.4609375 71.94033813476562 4611.541015625 85.28575134277344 4953.9619140625 85.2994613647461 17068.224609375 85.30547332763672 6254.6875 85.83250427246094 5346.2177734375 85.89273071289062 5218.48291015625 90.38426208496094 4824.8212890625 94.58125305175781 4517.0078125 94.595947265625 7513.16259765625 94.60430145263672 5683.26513671875 94.61245727539062 16304.1015625 94.62257385253906 9461.775390625 94.62987518310547 5276.96533203125 94.63501739501953 7075.0068359375 94.65750122070312 11964.2041015625 94.66834259033203 6992.56396484375 94.67383575439453 6178.7421875 94.6839370727539 4188.87841796875 94.69037628173828 11279.0546875 94.69631958007812 6287.1396484375 94.71774291992188 12403.1748046875 94.74478149414062 10430.6826171875 94.77176666259766 6595.85791015625 95.20623779296875 5894.271484375 102.67127990722656 5626.50341796875 104.20077514648438 5719.875 110.7549057006836 4438.197265625 131.20016479492188 7445.0693359375 132.13424682617188 11995.4228515625 132.1418914794922 10171.716796875 132.1571807861328 5994.3251953125 132.1858367919922 5749.4541015625 132.1995391845703 6488.89208984375 132.20892333984375 10323.373046875 132.2276153564453 7896.0830078125 132.26686096191406 6858.3857421875 132.2817840576172 5090.8916015625 132.3045654296875 6403.41357421875 142.51031494140625 5376.58837890625 158.1098175048828 4603.87646484375 160.19871520996094 4539.77197265625 161.33740234375 4775.181640625 187.1123504638672 88938.03125 192.25811767578125 8959.8271484375 197.35650634765625 6945.92138671875 197.37704467773438 18757.6484375 197.4091796875 10762.7783203125 197.46194458007812 10672.7734375 197.48062133789062 8950.39453125 197.51466369628906 5565.685546875 197.53271484375 15572.400390625 197.59632873535156 4706.69189453125 197.6128387451172 10013.859375 197.68011474609375 7381.24267578125 197.6856231689453 7465.8466796875 198.93673706054688 4654.93310546875 198.9839630126953 8753.4111328125 199.7888946533203 15388.3056640625 204.8454132080078 5096.95263671875 204.85304260253906 7278.21044921875 204.88916015625 6999.455078125 204.89776611328125 8455.8359375 204.9076690673828 6177.5224609375 204.91555786132812 8691.6953125 204.9256134033203 6921.509765625 204.93365478515625 8850.337890625 204.94300842285156 8184.70166015625 204.95089721679688 11292.69921875 204.96885681152344 10257.1787109375 204.97799682617188 11241.70703125 204.98709106445312 11435.5673828125 204.99664306640625 12420.7265625 205.00421142578125 15844.9716796875 205.01422119140625 12961.162109375 205.0225830078125 15780.4169921875 205.03128051757812 18657.20703125 205.040771484375 18396.4140625 205.04873657226562 24926.009765625 205.0589599609375 20563.18359375 205.06674194335938 27775.2734375 205.07606506347656 27684.96875 205.08444213867188 32269.9921875 205.09246826171875 28272.783203125 205.12301635742188 5363113.0 205.15626525878906 27127.44140625 205.1643524169922 30809.708984375 205.17356872558594 26244.701171875 205.1820068359375 26367.353515625 205.190673828125 26050.505859375 205.2079315185547 25377.326171875 205.2193603515625 13318.78515625 205.2261505126953 16633.677734375 205.23577880859375 13314.767578125 205.2440643310547 14276.4365234375 205.25340270996094 11859.5595703125 205.2618865966797 12106.7451171875 205.27252197265625 8237.09765625 205.27967834472656 9954.392578125 205.28883361816406 9898.490234375 205.2973175048828 10987.228515625 205.32322692871094 11240.2685546875 205.3421173095703 6314.31396484375 205.35072326660156 7840.11572265625 205.6621856689453 6196.11328125 205.6715087890625 6405.39892578125 219.1025390625 10894.7744140625 237.42779541015625 5536.55517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677588 PEPMASS=499.233032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677588 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677588 SCANS=892 130.4087371826172 5684.19580078125 131.21739196777344 5847.31884765625 132.1492156982422 6403.35009765625 132.159912109375 9139.7734375 132.1835174560547 8528.78125 132.19479370117188 7081.62353515625 132.20228576660156 9088.5498046875 132.2377166748047 5810.69140625 132.25094604492188 9919.720703125 132.29666137695312 7516.77587890625 132.34292602539062 5931.9248046875 132.4341278076172 5144.10498046875 143.41830444335938 6344.84716796875 174.42832946777344 4957.78125 192.28363037109375 10311.498046875 197.404541015625 11479.2529296875 197.42681884765625 10246.919921875 197.45126342773438 8396.7890625 197.47793579101562 8840.7158203125 197.50782775878906 8680.8974609375 197.57398986816406 12154.3671875 197.6497802734375 9923.21484375 197.7372589111328 6599.6396484375 198.98257446289062 8933.4951171875 199.7902374267578 12941.6044921875 205.1230010986328 277130.40625 205.3109130859375 4661.6337890625 205.6870574951172 6315.845703125 214.24069213867188 5805.5283203125 238.7392120361328 5830.99560546875 249.05909729003906 5706.2490234375 249.06976318359375 5889.5224609375 249.1126708984375 665734.25 260.32342529296875 7977.6455078125 265.42987060546875 6194.59716796875 271.14801025390625 14285.3310546875 281.0896301269531 7413.9384765625 281.5108337402344 5704.54150390625 281.8430480957031 6337.1767578125 283.8639831542969 21426.314453125 311.0620422363281 5000.80224609375 316.4150695800781 5431.7021484375 326.3780212402344 5320.27197265625 326.4194641113281 5179.958984375 326.4818115234375 8176.970703125 326.6165466308594 5038.60009765625 340.0105285644531 12428.857421875 340.0548095703125 5945.62158203125 341.1056213378906 7248.77197265625 341.15606689453125 4441.78662109375 341.2102355957031 35209.01171875 348.9201354980469 5410.15478515625 354.1513977050781 19286.708984375 393.2818298339844 5308.36865234375 410.7344055175781 7151.50830078125 411.2271423339844 5403.34814453125 462.7920837402344 9498.7900390625 474.9189147949219 7770.2783203125 482.0409851074219 11125.599609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677589 PEPMASS=521.215088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677589 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677589 SCANS=896 131.20370483398438 8023.1640625 132.1466064453125 11011.0625 132.19154357910156 9200.2255859375 132.1984405517578 7449.56884765625 132.22146606445312 9153.4814453125 132.2401885986328 8647.466796875 132.25794982910156 10080.8955078125 132.30169677734375 7203.25634765625 135.0015869140625 5998.8203125 144.0793914794922 5757.23388671875 155.98513793945312 5381.84619140625 166.60311889648438 9166.037109375 167.11866760253906 5858.62109375 173.5171356201172 6292.05126953125 190.0999298095703 11279.75 192.26376342773438 8771.201171875 197.3494110107422 8668.9033203125 197.38194274902344 15737.3349609375 197.41067504882812 10012.966796875 197.43055725097656 6816.24951171875 197.46383666992188 17942.701171875 197.518310546875 8177.62060546875 197.5594024658203 9367.3642578125 197.58575439453125 8847.58984375 197.59730529785156 5778.068359375 197.6474609375 12228.30859375 197.66720581054688 6673.74609375 197.68161010742188 6645.9951171875 197.95285034179688 5058.09619140625 199.7903594970703 13727.92578125 202.26934814453125 5696.0498046875 204.11488342285156 35855.75 205.12310791015625 118985.703125 205.64488220214844 4730.3515625 205.68251037597656 6688.115234375 207.87442016601562 5417.2763671875 220.75 5939.2353515625 238.32972717285156 5791.8369140625 249.11264038085938 124814.2265625 256.07122802734375 13668.8037109375 260.31787109375 10541.7783203125 271.09442138671875 1383872.625 271.1271057128906 18236.59375 271.1398010253906 10595.740234375 271.1515197753906 5795.3447265625 273.6131591796875 7416.4453125 279.2610168457031 5231.55419921875 283.86370849609375 14305.2392578125 287.68121337890625 5541.49462890625 326.4002685546875 8078.01220703125 326.47686767578125 6238.708984375 340.0082092285156 12448.98046875 341.1537780761719 6723.67822265625 341.2003173828125 37612.2890625 354.11724853515625 13102.69140625 462.7937927246094 11704.7890625 481.9886779785156 11907.41796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677590 PEPMASS=249.112823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677590 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677590 SCANS=895 55.288612365722656 11516.4013671875 55.291622161865234 9289.498046875 55.294307708740234 5965.0322265625 55.29750061035156 20448.291015625 55.300575256347656 23128.091796875 55.30363845825195 28255.03515625 55.309078216552734 38937.32421875 55.3156852722168 24469.4921875 55.32118606567383 27594.75390625 55.32427215576172 37255.15625 55.32768249511719 5711.486328125 55.332279205322266 17280.208984375 55.334964752197266 18494.015625 55.33720016479492 20301.431640625 55.34036636352539 19550.62109375 55.34375762939453 9428.06640625 55.34794616699219 15537.009765625 55.35244369506836 6873.8623046875 55.35649871826172 9215.7275390625 55.36178207397461 20976.173828125 55.36640548706055 6405.318359375 55.37378692626953 22263.662109375 55.37700271606445 6698.37158203125 55.38581085205078 17325.60546875 55.38874816894531 7995.31201171875 55.39759063720703 13330.3447265625 55.40132141113281 4382.83544921875 55.409523010253906 9730.158203125 55.42223358154297 4789.9931640625 56.47634506225586 4740.1806640625 56.76985168457031 4515.0078125 69.58902740478516 4670.03564453125 71.007568359375 5547.927734375 71.02423095703125 7929.89892578125 71.0291976928711 14614.6240234375 71.03356170654297 9158.9677734375 71.0372314453125 16140.1416015625 71.0464859008789 16686.16796875 71.04995727539062 11085.91796875 71.05496978759766 19749.1640625 71.05997467041016 15815.029296875 71.07495880126953 17432.279296875 71.08267211914062 15584.6064453125 71.09742736816406 11011.53125 71.10619354248047 5401.2998046875 71.1142349243164 15079.4501953125 71.13127136230469 12802.8525390625 71.14856719970703 9989.1103515625 81.25579833984375 4392.1962890625 85.02980041503906 7929.890625 85.29720306396484 17223.01953125 89.33367919921875 4296.013671875 94.55631256103516 6896.26708984375 94.56214904785156 7946.7890625 94.57247924804688 10427.7646484375 94.5884017944336 13537.4306640625 94.59616088867188 11773.58203125 94.62532043457031 9056.2861328125 94.63941955566406 8021.9736328125 94.66021728515625 10733.103515625 94.6861572265625 9775.474609375 94.71357727050781 9440.861328125 94.73914337158203 5842.6650390625 94.76396942138672 4753.3369140625 95.57866668701172 5978.86376953125 97.16529846191406 4579.20849609375 98.66621398925781 6648.8681640625 108.0061264038086 5166.0390625 131.19625854492188 8438.0634765625 132.04937744140625 4877.14404296875 132.05877685546875 5229.2080078125 132.07522583007812 7737.89404296875 132.1023712158203 12049.3828125 132.1205291748047 11452.8564453125 132.14996337890625 7542.52392578125 132.1622772216797 6603.61865234375 132.18560791015625 8279.4912109375 132.20924377441406 6841.18115234375 132.2178955078125 6027.19384765625 132.2283477783203 4713.326171875 134.64471435546875 5197.931640625 177.09188842773438 5403.138671875 187.1126708984375 123529.8515625 191.1084442138672 7292.5078125 192.25071716308594 8673.578125 197.3169708251953 11756.9375 197.33250427246094 12094.8408203125 197.3492889404297 9591.58203125 197.3798828125 8342.794921875 197.39476013183594 9611.703125 197.4048309326172 9399.7724609375 197.46649169921875 8672.8701171875 197.4930877685547 7749.986328125 197.514404296875 7430.1455078125 197.54638671875 9047.6435546875 197.57481384277344 7963.375 197.59620666503906 7147.48095703125 197.70875549316406 5062.1318359375 198.987548828125 8440.234375 199.7982177734375 12328.814453125 204.83584594726562 7698.3134765625 204.8450164794922 9472.279296875 204.85435485839844 7775.4326171875 204.8634796142578 6932.28173828125 204.8708953857422 11665.4013671875 204.88882446289062 9454.521484375 204.8983154296875 9105.18359375 204.90780639648438 8657.283203125 204.91549682617188 12416.6044921875 204.93307495117188 13347.4560546875 204.9440460205078 10051.06640625 204.95095825195312 15129.6845703125 204.96075439453125 12704.255859375 204.96975708007812 12349.322265625 204.97784423828125 15316.400390625 204.9888153076172 15096.26953125 204.99508666992188 22626.78125 205.0052032470703 16432.365234375 205.01455688476562 17194.572265625 205.02249145507812 22168.9296875 205.03106689453125 26765.142578125 205.04092407226562 25172.869140625 205.04873657226562 32161.63671875 205.0585479736328 29272.146484375 205.06690979003906 35592.9765625 205.075927734375 39170.73828125 205.08457946777344 44321.546875 205.09239196777344 36511.64453125 205.12306213378906 7066024.5 205.15615844726562 36567.69921875 205.1647186279297 40008.99609375 205.1728973388672 40478.10546875 205.1821746826172 34841.77734375 205.19082641601562 32602.080078125 205.20034790039062 25465.962890625 205.2084503173828 27693.81640625 205.21826171875 19747.1484375 205.22650146484375 20537.26953125 205.23532104492188 20191.765625 205.24432373046875 18638.986328125 205.2534942626953 15487.85546875 205.2619171142578 16059.0830078125 205.27125549316406 13604.7880859375 205.28024291992188 13030.9677734375 205.28839111328125 14776.7119140625 205.2980194091797 11366.978515625 205.30674743652344 10890.744140625 205.31582641601562 10629.3740234375 205.3238983154297 13671.7138671875 205.3339080810547 8070.470703125 205.34254455566406 8425.7978515625 205.35096740722656 8897.9375 205.3599090576172 8418.662109375 205.3687744140625 8226.2294921875 205.37811279296875 7000.49169921875 205.3873291015625 6964.75830078125 205.39488220214844 10327.498046875 205.41372680664062 5685.1875 205.4218292236328 7320.11181640625 205.46807861328125 5836.47119140625 205.4746551513672 7394.89990234375 219.10198974609375 12351.94921875 220.74850463867188 7533.7275390625 238.10885620117188 5596.10498046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677591 PEPMASS=499.232544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677591 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677591 SCANS=902 129.55372619628906 4234.38671875 131.84329223632812 4811.7939453125 132.0741729736328 7880.33154296875 132.0875701904297 8617.392578125 132.1033172607422 9498.9345703125 132.11929321289062 5478.7529296875 132.13580322265625 8120.41552734375 132.15097045898438 8994.7177734375 132.17153930664062 8225.8876953125 132.19981384277344 7882.65234375 132.21340942382812 7085.67529296875 137.3304901123047 5239.4560546875 141.6361083984375 4676.23095703125 142.05154418945312 4436.7978515625 146.573974609375 4244.82568359375 155.30227661132812 4460.83837890625 166.60366821289062 8160.33544921875 197.2135467529297 4886.50439453125 197.2646484375 7786.43212890625 197.29344177246094 10749.6884765625 197.33059692382812 6262.47265625 197.34608459472656 15560.3740234375 197.36984252929688 9659.1904296875 197.3839569091797 11972.23046875 197.44711303710938 11358.37890625 197.47470092773438 9059.9814453125 197.5013427734375 7498.80224609375 197.52622985839844 10602.1259765625 197.58164978027344 8212.4482421875 197.6071319580078 8652.39453125 198.98672485351562 7993.7314453125 199.7984619140625 9556.5732421875 205.1228790283203 442220.8125 205.68341064453125 9148.078125 205.7300567626953 4664.310546875 249.11257934570312 1032149.6875 260.3193664550781 8778.2578125 271.1005859375 6773.21533203125 271.1230773925781 13270.6416015625 273.6112365722656 8565.02734375 279.21221923828125 4842.962890625 283.86328125 19626.111328125 326.1252136230469 8937.4775390625 326.1952819824219 6124.921875 326.2757873535156 6811.7275390625 326.36883544921875 7472.17138671875 340.0075988769531 10193.4404296875 341.118408203125 6841.01513671875 341.1760559082031 27703.01953125 341.2193603515625 5757.08056640625 354.1200866699219 12010.203125 462.79510498046875 12136.1796875 482.00299072265625 9987.0078125 485.1407775878906 5605.83544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677592 PEPMASS=521.214478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677592 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677592 SCANS=903 132.0798797607422 8374.8369140625 132.08941650390625 9678.8515625 132.10618591308594 8231.0849609375 132.1402587890625 7610.54736328125 132.149169921875 7132.85986328125 132.16571044921875 7693.44921875 132.1772003173828 4930.01025390625 132.2213592529297 6476.189453125 141.05453491210938 4548.22216796875 153.1565399169922 4592.3056640625 158.6737823486328 6321.9833984375 165.77188110351562 6175.1171875 166.6068878173828 5898.00439453125 173.4945831298828 6033.44775390625 190.09942626953125 19754.0 192.2400360107422 7242.97216796875 197.27598571777344 8270.5283203125 197.30001831054688 12439.8388671875 197.32997131347656 7671.58642578125 197.39157104492188 13094.4794921875 197.412109375 9328.9814453125 197.45835876464844 16013.681640625 197.47317504882812 6540.51806640625 197.53866577148438 11888.7880859375 197.61334228515625 6683.982421875 198.9861297607422 6382.19775390625 199.79678344726562 12151.583984375 202.09939575195312 8985.25390625 204.1149444580078 50036.89453125 205.12322998046875 143683.71875 205.68975830078125 9103.7353515625 249.11239624023438 156076.125 256.0704345703125 29813.40234375 260.325927734375 9768.1015625 271.0201721191406 11002.2451171875 271.0293273925781 6051.77734375 271.0942687988281 1695122.25 271.1255798339844 10655.578125 280.78802490234375 4533.61669921875 281.103515625 5371.39599609375 283.8618469238281 14795.388671875 294.0588073730469 4995.837890625 295.5054931640625 5181.82470703125 326.1272277832031 7801.25634765625 326.2952880859375 10910.333984375 326.4310607910156 6113.314453125 340.0134582519531 15409.900390625 341.1520690917969 10460.9921875 341.1918640136719 30054.423828125 341.3018798828125 5975.3271484375 342.6158752441406 5474.06689453125 354.07281494140625 15402.2890625 462.8033447265625 10698.8486328125 474.9405822753906 8643.3427734375 481.9313659667969 9664.8349609375 489.637939453125 6952.34228515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677593 PEPMASS=249.112717 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677593 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677593 SCANS=899 55.16908645629883 7350.59130859375 55.1726188659668 9588.201171875 55.175682067871094 8255.8896484375 55.180816650390625 19507.03515625 55.1839714050293 22255.859375 55.1877326965332 17609.96484375 55.19015884399414 7579.16943359375 55.193180084228516 26259.82421875 55.19439697265625 25165.119140625 55.19890594482422 9000.6611328125 55.201908111572266 24837.51953125 55.206207275390625 18536.375 55.210811614990234 36371.34765625 55.21360397338867 24477.625 55.22515106201172 15094.2744140625 55.22765350341797 22707.05859375 55.231204986572266 7000.349609375 55.23347473144531 15537.6923828125 55.23679733276367 20611.859375 55.2397575378418 12366.51171875 55.24309539794922 13618.5556640625 55.24811935424805 14297.97265625 55.24987030029297 8888.8046875 55.25479507446289 17858.751953125 55.260318756103516 11188.4765625 55.26648712158203 15645.2421875 55.27251052856445 7417.849609375 55.27506637573242 6008.9345703125 55.278167724609375 13495.962890625 55.29003143310547 9733.5048828125 55.29150390625 6928.595703125 56.6037483215332 5808.2890625 63.91541290283203 4879.3759765625 66.80948638916016 4297.26904296875 70.87474822998047 9705.6982421875 70.88042449951172 10558.4326171875 70.88427734375 12993.1904296875 70.8883056640625 9999.27734375 70.89171600341797 23074.587890625 70.90240478515625 12247.2421875 70.90827941894531 7708.21044921875 70.91001892089844 7955.86865234375 70.91431427001953 24124.70703125 70.91938018798828 5836.35107421875 70.92300415039062 8475.2666015625 70.93025207519531 12947.2919921875 70.93474578857422 15664.734375 70.9385986328125 8782.46484375 70.94760131835938 14251.78515625 70.96051788330078 10212.8486328125 70.9674301147461 8638.9453125 70.97764587402344 12237.951171875 70.99101257324219 7439.41943359375 71.01338958740234 9196.9482421875 80.78934478759766 5203.611328125 85.03031158447266 4928.13623046875 85.29570770263672 13881.8857421875 85.30001068115234 5843.94775390625 85.30432891845703 6198.78564453125 85.83489227294922 6081.2236328125 87.74404907226562 4792.8935546875 94.3555908203125 6978.15576171875 94.36188507080078 6505.63232421875 94.37580108642578 11986.232421875 94.38055419921875 11540.953125 94.385986328125 8615.6796875 94.39305114746094 6833.14111328125 94.40406036376953 13591.5888671875 94.41132354736328 10461.173828125 94.42413330078125 7084.0537109375 94.43508911132812 14113.9814453125 94.4500961303711 4496.03466796875 94.4604721069336 10452.06640625 94.5019760131836 5641.20654296875 94.53662109375 6151.5234375 97.75128173828125 5359.84130859375 98.36862182617188 4648.9501953125 114.57582092285156 4520.48583984375 114.5781021118164 4505.5322265625 131.17648315429688 6461.98779296875 131.811279296875 8460.361328125 131.82009887695312 7268.21923828125 131.83602905273438 7540.8935546875 131.84814453125 8125.31298828125 131.88211059570312 12115.2998046875 131.89096069335938 4322.27978515625 131.8990478515625 11925.212890625 131.90676879882812 6168.0888671875 131.93063354492188 6381.1259765625 140.28762817382812 4946.0625 155.19097900390625 4706.697265625 160.01690673828125 4731.83642578125 166.72271728515625 4773.96044921875 170.7569580078125 6112.22265625 170.9783477783203 6264.97900390625 177.34146118164062 6177.24169921875 187.11239624023438 101956.5625 192.224365234375 9026.58984375 196.81727600097656 6224.03564453125 196.87680053710938 8951.93359375 196.89942932128906 12322.4814453125 196.92263793945312 9711.859375 196.96298217773438 7863.86279296875 196.9883270263672 12113.1865234375 197.0076446533203 10936.365234375 197.0386962890625 5578.15625 197.05691528320312 10888.22265625 197.138427734375 11042.845703125 197.2193603515625 8911.5908203125 198.98915100097656 8869.7568359375 199.78929138183594 10651.3828125 204.55474853515625 4328.19873046875 204.56065368652344 4801.3984375 204.8443603515625 7316.5419921875 204.8544464111328 6606.90576171875 204.86231994628906 8546.2431640625 204.89759826660156 10860.9501953125 204.90904235839844 7278.8046875 204.91580200195312 9497.3828125 204.92437744140625 11935.130859375 204.94215393066406 12120.251953125 204.9512176513672 12858.208984375 204.9622802734375 9397.0625 204.968994140625 13346.2099609375 204.97787475585938 15200.1474609375 204.98765563964844 13118.5263671875 204.99560546875 16745.634765625 205.0050506591797 15861.3544921875 205.01353454589844 18565.11328125 205.02285766601562 18856.693359375 205.03114318847656 23066.58984375 205.04051208496094 22774.677734375 205.0494384765625 25204.171875 205.0580291748047 31010.130859375 205.06675720214844 33237.21875 205.0764923095703 33769.453125 205.08407592773438 41880.46875 205.0940399169922 23032.271484375 205.1230010986328 6495106.5 205.15542602539062 38536.78125 205.16436767578125 38695.27734375 205.17332458496094 35181.6796875 205.1822967529297 30560.154296875 205.19070434570312 30776.15625 205.20005798339844 24379.681640625 205.2086639404297 23932.81640625 205.2175750732422 22112.828125 205.2267303466797 18155.666015625 205.2357940673828 16424.896484375 205.24400329589844 18249.4609375 205.2535858154297 14617.5888671875 205.26193237304688 14859.4833984375 205.27113342285156 12944.8193359375 205.280517578125 11374.4912109375 205.28839111328125 13603.19140625 205.29833984375 10394.4052734375 205.30630493164062 11013.74609375 205.31541442871094 10498.787109375 205.3242950439453 9477.7568359375 205.33433532714844 7180.921875 205.3420867919922 8581.701171875 205.35073852539062 9340.375 205.3612518310547 7093.845703125 205.3682861328125 10765.6083984375 205.4306182861328 7183.31787109375 205.6852264404297 9827.1240234375 219.10247802734375 9792.1962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677594 PEPMASS=499.232666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677594 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677594 SCANS=908 131.20518493652344 6969.2275390625 131.77345275878906 6241.056640625 131.8170928955078 8968.029296875 131.85812377929688 8800.3701171875 131.8657989501953 9272.615234375 131.90505981445312 6896.8115234375 131.9193878173828 10375.5654296875 131.93663024902344 7956.1337890625 131.98350524902344 7087.11669921875 132.00311279296875 5291.58935546875 137.69039916992188 7394.40869140625 141.28684997558594 5308.375 149.05899047851562 5710.98486328125 160.0902557373047 5729.3359375 166.60821533203125 7916.61376953125 173.5201873779297 5978.13720703125 175.27272033691406 4811.2431640625 179.97055053710938 4647.60302734375 192.26388549804688 9068.876953125 196.89161682128906 9513.951171875 196.90794372558594 7303.71923828125 196.94259643554688 9388.671875 196.97325134277344 14150.7734375 197.03744506835938 12941.2822265625 197.07078552246094 13427.52734375 197.10665893554688 13410.056640625 197.17190551757812 4894.53125 197.1876678466797 9721.2333984375 197.2662811279297 7528.97265625 198.98951721191406 9745.599609375 199.78819274902344 13902.3203125 205.1229248046875 582195.0 205.68963623046875 6184.63134765625 205.70204162597656 6163.11328125 249.11251831054688 1387855.875 249.13876342773438 11817.8330078125 249.17723083496094 7815.21728515625 260.3221740722656 9253.6328125 271.1218566894531 13049.529296875 280.0984802246094 7714.86865234375 283.86334228515625 18956.5703125 325.62042236328125 7330.19921875 325.7170715332031 9160.6533203125 325.8252258300781 6582.0205078125 325.9884033203125 7346.9013671875 340.0169372558594 13358.9140625 341.1937561035156 25676.515625 341.24591064453125 8581.6611328125 354.1185302734375 19056.669921875 368.1964416503906 5181.56982421875 462.7961120605469 8679.6630859375 481.9967956542969 10413.771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677595 PEPMASS=249.11377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677595 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677595 SCANS=1006 56.13190460205078 10627.298828125 56.13511657714844 10560.513671875 56.140296936035156 14271.2216796875 56.144325256347656 33344.34375 56.151161193847656 14949.5419921875 56.15704345703125 36485.15625 56.16329574584961 23739.951171875 56.16628646850586 35393.78125 56.16987991333008 7102.916015625 56.17068862915039 7187.63671875 56.177310943603516 10233.1015625 56.1792106628418 13646.984375 56.18244934082031 9806.69921875 56.18575668334961 7888.53076171875 56.19047164916992 22919.423828125 56.193756103515625 13445.392578125 56.20286178588867 20049.30859375 56.20582962036133 12486.1552734375 56.21027755737305 10750.361328125 56.21329879760742 5043.35009765625 56.215553283691406 11569.3369140625 56.218013763427734 13621.58984375 56.2225227355957 8282.7138671875 56.229854583740234 12493.47265625 56.23467254638672 9909.4541015625 56.24052429199219 8527.5673828125 56.24177932739258 8950.2412109375 72.10893249511719 15121.5537109375 72.11153411865234 14694.90625 72.12036895751953 4837.7353515625 72.12763214111328 24942.384765625 72.13180541992188 11764.91796875 72.13663482666016 18308.44921875 72.14118194580078 12030.279296875 72.15213012695312 11211.0283203125 72.15727233886719 11585.814453125 72.15983581542969 10194.9130859375 72.16398620605469 7929.31103515625 72.17223358154297 11128.3876953125 72.17657470703125 11152.3642578125 72.18107604980469 16782.482421875 72.19522857666016 8263.439453125 72.19857025146484 9648.189453125 72.21418762207031 8590.5849609375 72.2337417602539 5566.4716796875 72.25128936767578 5713.779296875 76.84568786621094 5359.271484375 80.55103302001953 4427.89208984375 85.18025207519531 5002.87841796875 85.18609619140625 18059.45703125 95.9942398071289 10622.759765625 95.9996566772461 7711.2890625 96.02385711669922 16540.8125 96.0364761352539 9124.140625 96.04249572753906 5186.74853515625 96.04698181152344 8162.5322265625 96.05506896972656 5998.0263671875 96.06100463867188 12305.474609375 96.10502624511719 9959.005859375 96.13209533691406 7728.34814453125 96.17625427246094 4924.37744140625 96.18545532226562 5033.8603515625 100.86326599121094 4473.771484375 101.49395751953125 4578.13134765625 102.72600555419922 8197.1640625 109.0297622680664 8972.3818359375 122.03789520263672 27771.15625 131.2718505859375 9213.904296875 134.10211181640625 7436.306640625 134.11383056640625 12556.9375 134.1311798095703 4080.70458984375 134.1596221923828 9585.21875 134.17123413085938 4999.54052734375 134.19284057617188 6656.90185546875 134.20831298828125 7478.52587890625 134.23890686035156 9161.9619140625 134.28250122070312 5356.05615234375 135.04576110839844 40756.78125 135.5711669921875 5068.9697265625 136.05288696289062 13315.005859375 137.06138610839844 103133.2265625 145.8253936767578 4507.896484375 153.0916748046875 9266.501953125 157.4674072265625 8775.458984375 173.15728759765625 4818.7626953125 177.09292602539062 18800.376953125 187.1131134033203 48088.20703125 190.1007537841797 48471.79296875 191.10861206054688 14089.4287109375 192.361328125 8589.82421875 198.3603057861328 7144.50146484375 199.12646484375 11615.8359375 199.9906768798828 4734.1455078125 200.00299072265625 4325.19677734375 200.3062286376953 5217.48779296875 200.3255615234375 14043.791015625 200.39993286132812 14323.8525390625 200.41061401367188 12112.2421875 200.471923828125 7506.13623046875 200.49436950683594 7620.0439453125 200.55105590820312 11802.505859375 200.58412170410156 5582.9287109375 200.6083984375 9306.314453125 204.7742919921875 15454.615234375 204.78297424316406 17202.08984375 204.7928466796875 7873.390625 204.80079650878906 14427.3427734375 204.809326171875 21313.294921875 204.81997680664062 8908.2275390625 204.8268585205078 19221.572265625 204.8369598388672 12370.0703125 204.844970703125 16765.302734375 204.85391235351562 19865.0078125 204.86294555664062 18531.068359375 204.87144470214844 18977.80078125 204.8807830810547 18044.169921875 204.88909912109375 23687.8984375 204.8985595703125 18411.10546875 204.90725708007812 21058.64453125 204.9157257080078 25401.177734375 204.92559814453125 19925.169921875 204.93328857421875 31344.271484375 204.94314575195312 23126.142578125 204.9512939453125 29868.017578125 204.96047973632812 27610.966796875 204.96913146972656 32402.90625 204.97837829589844 31529.435546875 204.98680114746094 36618.77734375 204.99609375 36624.28515625 205.00439453125 47951.29296875 205.01380920410156 42326.609375 205.0224151611328 46928.4375 205.03155517578125 49124.9765625 205.0399169921875 64103.9375 205.04925537109375 56980.48828125 205.05825805664062 61035.0703125 205.0667266845703 79834.1484375 205.07582092285156 82041.40625 205.08450317382812 92990.0 205.09332275390625 84927.9296875 205.1038055419922 90911.578125 205.12384033203125 13346780.0 205.15606689453125 75793.734375 205.16444396972656 85976.3203125 205.17337036132812 81191.3203125 205.1823272705078 73345.0 205.19094848632812 74270.4375 205.2001495361328 64993.55078125 205.2088165283203 57947.30078125 205.2177276611328 51880.11328125 205.22666931152344 47672.75 205.23558044433594 44020.328125 205.24441528320312 38629.6328125 205.25331115722656 36853.921875 205.26226806640625 34207.92578125 205.27102661132812 33932.48046875 205.28024291992188 29247.037109375 205.28868103027344 31929.96484375 205.29803466796875 25591.435546875 205.30642700195312 29818.708984375 205.3161163330078 21190.515625 205.32420349121094 28695.896484375 205.33383178710938 18913.96875 205.34193420410156 24798.568359375 205.35134887695312 20013.2421875 205.3599395751953 21749.56640625 205.37802124023438 17966.728515625 205.38682556152344 18103.984375 205.3953094482422 19249.36328125 205.42276000976562 14021.5 205.43087768554688 19264.4765625 205.4494171142578 12547.4462890625 205.45770263671875 17163.849609375 205.47616577148438 9807.86328125 205.4842529296875 14925.0693359375 205.97557067871094 16199.20703125 209.1178436279297 12955.8828125 211.1143035888672 4781.95166015625 219.1036834716797 48546.48046875 229.67735290527344 5595.4921875 231.1044158935547 12289.576171875 259.7151184082031 8394.4716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677596 PEPMASS=499.234985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677596 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677596 SCANS=1002 131.2715301513672 6429.44677734375 134.10865783691406 6178.5810546875 134.1219482421875 5638.6728515625 134.13607788085938 12239.7119140625 134.15240478515625 12909.6357421875 134.1649932861328 5835.24609375 134.17758178710938 8191.42138671875 134.23208618164062 7280.0390625 134.27645874023438 5717.6435546875 142.72886657714844 6126.5703125 146.69241333007812 4902.10986328125 151.34976196289062 5956.42138671875 173.60696411132812 6872.40234375 182.05923461914062 5494.8583984375 190.10015869140625 24163.9375 192.3623046875 7811.68701171875 198.35748291015625 10760.7392578125 199.1266632080078 9600.8125 200.28793334960938 6897.7626953125 200.35186767578125 12266.705078125 200.37094116210938 12509.1201171875 200.4126739501953 10938.408203125 200.45570373535156 6693.70654296875 200.48512268066406 8007.11865234375 200.52804565429688 15621.1982421875 200.6093292236328 12046.431640625 205.12368774414062 1020587.25 248.892578125 6414.78173828125 248.90049743652344 4834.1533203125 248.9290008544922 10200.5498046875 248.962890625 10227.232421875 248.97564697265625 12044.08203125 248.9859619140625 9715.9697265625 248.99720764160156 9750.2578125 249.0112762451172 13989.103515625 249.02293395996094 12772.7021484375 249.0323944091797 13291.47265625 249.0464630126953 19109.123046875 249.05929565429688 22202.6953125 249.1134796142578 3697647.0 249.1562042236328 20400.828125 249.1772918701172 22104.876953125 249.18775939941406 16584.73046875 249.1992645263672 13795.97265625 249.2097930908203 11226.2431640625 249.2252197265625 15634.7548828125 249.25933837890625 9192.349609375 249.296875 9627.640625 259.713623046875 6806.458984375 259.7353210449219 7189.2041015625 261.9826354980469 5802.6962890625 271.2607421875 13533.29296875 273.61053466796875 6885.06201171875 279.7976379394531 6614.3447265625 283.8645935058594 14223.1337890625 312.5100402832031 6227.66015625 331.31201171875 6507.76171875 331.3482360839844 8760.1455078125 331.51318359375 6368.71826171875 339.2156982421875 11116.93359375 340.74945068359375 32341.4296875 354.29742431640625 14409.0966796875 409.23101806640625 5311.98486328125 410.8987121582031 6754.0322265625 436.22418212890625 14829.5810546875 437.2266540527344 8150.87109375 454.23345947265625 27198.3359375 455.2346496582031 9198.056640625 480.2124938964844 15951.9970703125 482.2406005859375 13386.4765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677597 PEPMASS=521.217102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677597 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677597 SCANS=968 131.27149963378906 11023.1298828125 134.1112823486328 7900.49462890625 134.12408447265625 11744.62109375 134.13327026367188 6652.595703125 134.13987731933594 5086.63330078125 134.15451049804688 5799.44873046875 134.1897430419922 6025.17626953125 134.20526123046875 9582.1181640625 134.2583465576172 7075.90283203125 137.3702850341797 7732.66064453125 157.46607971191406 8101.1650390625 166.218994140625 7534.796875 166.61416625976562 5047.22314453125 175.0765380859375 6287.5869140625 176.08438110351562 7176.3515625 190.1005859375 11193.689453125 192.3616180419922 9685.9208984375 199.12550354003906 10519.384765625 200.33106994628906 8827.8720703125 200.3506622314453 7979.48388671875 200.36676025390625 5909.30078125 200.39678955078125 11268.3583984375 200.4156036376953 10551.31640625 200.4359130859375 9414.4599609375 200.45606994628906 8351.61328125 200.4896240234375 7253.49072265625 200.5087432861328 12490.416015625 200.52828979492188 8103.8291015625 200.5912322998047 12413.6142578125 200.611083984375 6579.291015625 200.6583251953125 6762.80517578125 204.1157684326172 31214.7109375 205.12359619140625 114416.09375 205.20803833007812 7188.1689453125 249.1134033203125 116775.125 249.77394104003906 5419.7421875 253.23800659179688 4621.17578125 256.0716857910156 20479.22265625 259.71844482421875 12009.98828125 270.9931335449219 7195.63232421875 271.0030517578125 4271.4423828125 271.0953063964844 1318578.5 271.26263427734375 16918.830078125 273.6101379394531 7862.82080078125 279.0721435546875 5425.09228515625 283.8619384765625 15385.4521484375 331.140869140625 9434.3037109375 331.3208312988281 9379.412109375 331.47698974609375 6871.7744140625 339.22509765625 16970.712890625 340.7098083496094 5377.6767578125 340.7568359375 33890.03125 354.29913330078125 14546.7841796875 387.3057861328125 5321.28076171875 474.9422302246094 6030.94384765625 482.2420654296875 13937.767578125 500.6668701171875 4782.154296875 533.8992309570312 5845.37353515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677598 PEPMASS=249.113647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677598 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677598 SCANS=958 56.152244567871094 6054.6494140625 56.1580810546875 8911.0380859375 56.16100311279297 13088.4775390625 56.16554260253906 20956.900390625 56.17234420776367 24756.7421875 56.17494201660156 14176.7412109375 56.17819595336914 37831.76953125 56.181495666503906 13963.3798828125 56.184242248535156 22550.419921875 56.18748474121094 24092.423828125 56.190330505371094 11354.9853515625 56.193904876708984 20092.421875 56.19869613647461 22185.951171875 56.201786041259766 17976.61328125 56.20634841918945 9083.119140625 56.212196350097656 13958.7060546875 56.214576721191406 10968.5146484375 56.21813201904297 11469.2646484375 56.22361373901367 16311.708984375 56.22644805908203 13123.853515625 56.23054885864258 11264.0458984375 56.23563003540039 12949.4150390625 56.23857498168945 17070.060546875 56.24263381958008 8928.0029296875 56.246910095214844 13898.81640625 56.25078582763672 12918.46484375 56.2528076171875 6669.51513671875 56.258968353271484 9169.7880859375 56.26320266723633 8168.572265625 56.267425537109375 4885.7158203125 56.27159118652344 6678.02587890625 59.45956802368164 5528.5947265625 72.12950897216797 7483.8037109375 72.13412475585938 7295.2607421875 72.13888549804688 11848.7744140625 72.1432876586914 4433.9326171875 72.14684295654297 10046.4130859375 72.14995574951172 12576.962890625 72.15454864501953 20032.873046875 72.15838623046875 16397.041015625 72.16314697265625 14973.4453125 72.1674575805664 14995.5166015625 72.17288970947266 7407.6845703125 72.17777252197266 16354.6435546875 72.18521881103516 13809.1279296875 72.19465637207031 7587.3330078125 72.20352172851562 9375.328125 72.20581817626953 9882.9814453125 72.21275329589844 10790.3623046875 72.21974182128906 8971.9853515625 72.22437286376953 6869.05419921875 72.23091125488281 8308.2392578125 72.23753356933594 11244.94140625 72.24227142333984 6507.48876953125 72.25486755371094 6237.55810546875 85.16506958007812 5399.1494140625 85.17871856689453 11737.2763671875 86.90202331542969 7578.81689453125 90.51795196533203 4882.43994140625 96.04641723632812 7483.94287109375 96.0517578125 6452.873046875 96.06079864501953 14135.1279296875 96.07029724121094 7804.23876953125 96.07816314697266 13560.84375 96.08749389648438 5813.24658203125 96.09356689453125 9840.5009765625 96.10729217529297 4920.47607421875 96.11985778808594 9851.6005859375 96.14808654785156 8096.0478515625 96.15852355957031 11689.984375 96.16545104980469 7601.3857421875 96.17537689208984 6625.0771484375 96.18548583984375 8943.23046875 96.20211029052734 5130.72705078125 96.2120361328125 6856.9990234375 99.4234848022461 4333.99853515625 102.72533416748047 7503.5234375 109.32382202148438 5513.59033203125 126.56698608398438 5933.33056640625 131.27110290527344 10728.2294921875 134.14349365234375 6701.82763671875 134.1579132080078 8725.5986328125 134.1714630126953 6556.4873046875 134.1848602294922 8954.462890625 134.2018280029297 10786.50390625 134.25619506835938 9302.4345703125 134.3028106689453 9006.0615234375 137.36813354492188 6136.89404296875 157.4657440185547 7082.9072265625 166.21336364746094 6150.90283203125 182.00099182128906 4529.37890625 187.113037109375 104155.421875 191.41067504882812 5351.876953125 192.362548828125 8883.1904296875 192.9550018310547 5066.3671875 198.35682678222656 9580.8447265625 199.1240692138672 13803.9755859375 200.38209533691406 9169.9521484375 200.4102783203125 11698.8095703125 200.44589233398438 8117.67529296875 200.46466064453125 13060.146484375 200.4976806640625 9177.9609375 200.5290985107422 9332.8583984375 200.57078552246094 5626.49560546875 200.59629821777344 7315.5556640625 200.64874267578125 9595.869140625 204.85546875 6268.9267578125 204.86233520507812 11398.5458984375 204.9356231689453 6738.86181640625 204.94200134277344 13591.935546875 204.96971130371094 10206.9833984375 204.97787475585938 14185.291015625 205.00494384765625 14998.5263671875 205.013427734375 18202.08203125 205.02281188964844 16413.1484375 205.03106689453125 22133.099609375 205.04127502441406 17937.548828125 205.0487060546875 29920.09765625 205.05801391601562 28493.421875 205.06692504882812 31059.611328125 205.07550048828125 37332.93359375 205.0851287841797 30498.904296875 205.0928955078125 32602.462890625 205.12371826171875 5639941.5 205.1556854248047 31016.302734375 205.16421508789062 40503.10546875 205.17340087890625 32461.978515625 205.1822967529297 28701.693359375 205.19139099121094 24534.001953125 205.1996307373047 29241.96875 205.2090606689453 20730.751953125 205.2178192138672 19145.23828125 205.22669982910156 17874.458984375 205.2354736328125 17744.951171875 205.24464416503906 14999.412109375 205.2530059814453 17668.328125 205.2628631591797 10906.6865234375 205.27085876464844 13340.4912109375 205.37037658691406 5318.115234375 205.3772735595703 9645.9482421875 205.97999572753906 6630.04345703125 219.10287475585938 11153.86328125 259.7091979980469 8640.3544921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677599 PEPMASS=499.234619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677599 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677599 SCANS=1004 131.1648712158203 5647.01171875 131.27145385742188 6138.01904296875 134.18026733398438 4468.34130859375 134.1909942626953 9410.0322265625 134.20140075683594 7213.701171875 134.22494506835938 10264.3525390625 134.23703002929688 4627.62744140625 134.24142456054688 4848.4228515625 134.2530975341797 11039.5361328125 134.26304626464844 8362.2890625 134.28025817871094 8515.03515625 134.29112243652344 10418.275390625 134.3357391357422 6639.3876953125 137.36932373046875 7201.24169921875 143.38937377929688 4652.7939453125 156.42947387695312 4373.115234375 157.46453857421875 5671.642578125 157.5957794189453 6405.81982421875 166.21905517578125 6812.8525390625 190.0996551513672 16465.40234375 192.3627166748047 11002.9326171875 198.3574981689453 5954.2958984375 199.12387084960938 12872.4921875 200.4355010986328 6419.8369140625 200.45449829101562 9279.0947265625 200.48789978027344 8576.611328125 200.51731872558594 9408.451171875 200.54745483398438 14104.76953125 200.5671844482422 6020.93603515625 200.6158905029297 14846.13671875 200.7012176513672 12783.017578125 200.78123474121094 9122.06640625 200.86582946777344 6036.11767578125 205.123779296875 826620.3125 205.19293212890625 5957.427734375 205.20033264160156 10229.9111328125 229.9829864501953 5836.77392578125 231.67088317871094 4406.2734375 248.85755920410156 6562.25 248.87075805664062 5285.98291015625 248.96400451660156 9241.1376953125 248.97549438476562 7960.0126953125 248.98358154296875 7112.3359375 248.99925231933594 9982.4990234375 249.01048278808594 9619.69140625 249.02137756347656 10172.1962890625 249.03623962402344 18617.255859375 249.05923461914062 18957.666015625 249.11349487304688 3047796.25 249.15443420410156 14504.482421875 249.1649169921875 16701.546875 249.17787170410156 17430.72265625 249.2008056640625 13394.1533203125 249.2135009765625 12635.826171875 249.23727416992188 11932.638671875 259.7090759277344 12489.1142578125 267.369384765625 5919.4189453125 271.2601013183594 12636.7822265625 280.0778503417969 6987.83837890625 280.1977233886719 5998.7138671875 283.86322021484375 13095.673828125 296.6043701171875 5801.27734375 331.4790954589844 4608.08154296875 331.5133056640625 9406.01953125 331.62725830078125 4589.66357421875 331.64373779296875 4738.2451171875 339.213134765625 10444.294921875 340.64013671875 7160.96923828125 340.69317626953125 35266.8203125 354.2978210449219 10195.2119140625 454.2252502441406 7058.58935546875 455.2332763671875 6422.041015625 463.33587646484375 5054.265625 480.2170104980469 6804.23046875 482.23968505859375 11733.6484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677600 PEPMASS=521.217224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677600 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677600 SCANS=971 131.27171325683594 8503.73828125 134.2234649658203 11132.51171875 134.25112915039062 8651.173828125 134.26583862304688 9967.474609375 134.29188537597656 6764.20654296875 134.3114471435547 10123.3740234375 134.35655212402344 7692.5439453125 137.37020874023438 7935.2080078125 174.86822509765625 5352.77294921875 175.0768585205078 6724.81640625 190.10040283203125 14845.3232421875 191.07615661621094 10065.1943359375 191.09458923339844 16617.576171875 191.1035614013672 17094.650390625 191.12364196777344 14522.724609375 191.1396026611328 9619.2890625 191.15249633789062 6760.41259765625 192.36090087890625 6507.69921875 198.35670471191406 6591.71630859375 199.12451171875 9005.5771484375 200.4884796142578 12254.9482421875 200.50784301757812 8467.6376953125 200.5416259765625 10621.23828125 200.56593322753906 12157.9287109375 200.61241149902344 9404.1630859375 200.651123046875 11219.94140625 200.69546508789062 6939.1318359375 204.1157989501953 33742.28515625 205.12353515625 123204.0 205.20843505859375 11377.18359375 234.3289337158203 5314.1220703125 249.1135711669922 119453.8828125 253.085693359375 5445.17578125 256.070556640625 8886.39453125 259.7179260253906 11128.9228515625 271.09527587890625 1339030.125 271.2623596191406 19819.107421875 273.61102294921875 7891.740234375 279.2117004394531 5230.0361328125 279.716552734375 6774.158203125 283.8633117675781 13264.03125 331.4050598144531 7045.49609375 331.5531921386719 5437.5859375 331.5862731933594 6327.5009765625 339.1839294433594 5653.59326171875 339.22320556640625 17483.7109375 340.7333984375 30341.060546875 354.3011474609375 15478.818359375 385.4239196777344 4915.9931640625 408.80242919921875 5534.22705078125 461.7263488769531 7597.7802734375 482.2392883300781 12188.1142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677601 PEPMASS=249.113663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677601 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677601 SCANS=1007 56.14350509643555 6072.23779296875 56.15549087524414 11523.1552734375 56.159183502197266 8329.427734375 56.162227630615234 16814.099609375 56.165382385253906 21290.833984375 56.167945861816406 30136.4609375 56.17436981201172 33253.28515625 56.17766189575195 31529.95703125 56.180274963378906 41213.83984375 56.18902587890625 37954.41015625 56.19234085083008 28963.044921875 56.195072174072266 20852.09765625 56.19794464111328 15396.744140625 56.20197677612305 26121.65625 56.20526885986328 25187.12109375 56.20893859863281 22745.80078125 56.21162414550781 23800.46875 56.21492004394531 10702.5234375 56.2170524597168 14745.8408203125 56.22003936767578 11993.4853515625 56.2232551574707 15731.0146484375 56.22624588012695 16088.6640625 56.22966766357422 26429.302734375 56.23329162597656 13881.46875 56.2384147644043 23124.814453125 56.242279052734375 21416.91015625 56.245635986328125 12638.5029296875 56.25044250488281 19872.09765625 56.25455093383789 12853.8359375 56.25822448730469 15440.1171875 56.26250457763672 13002.6337890625 56.26685333251953 12768.0478515625 56.27009963989258 10194.783203125 56.274776458740234 8545.072265625 56.278934478759766 10437.21484375 56.84754943847656 6752.55078125 58.81056213378906 6860.2451171875 65.8445816040039 6483.55029296875 69.16546630859375 6966.41796875 72.12754821777344 6855.49169921875 72.13490295410156 9656.8408203125 72.138427734375 10709.1259765625 72.14239501953125 10946.3076171875 72.14778137207031 12280.810546875 72.15266418457031 19974.28125 72.1566162109375 24011.78515625 72.16192626953125 25721.568359375 72.16532135009766 15012.794921875 72.17013549804688 27021.46484375 72.17425537109375 14440.1640625 72.17770385742188 9034.4951171875 72.18885803222656 13830.6298828125 72.19584655761719 22350.2265625 72.2018051147461 9545.4111328125 72.20612335205078 13224.564453125 72.21054077148438 18011.65625 72.2238540649414 11223.8076171875 72.22904205322266 16512.763671875 72.23542022705078 8277.96875 72.241455078125 6800.74658203125 72.24710845947266 17895.623046875 72.25238037109375 8811.7734375 72.26126861572266 9782.6875 85.1854476928711 23007.9375 85.20010375976562 7046.8740234375 86.91931915283203 7156.08447265625 88.14459228515625 7477.87744140625 96.0317153930664 6136.9853515625 96.03715515136719 9010.0439453125 96.04327392578125 7597.19287109375 96.05416870117188 10267.3583984375 96.0591812133789 14775.970703125 96.06669616699219 16434.19140625 96.0810317993164 17916.9140625 96.09098815917969 9390.474609375 96.10877227783203 19377.359375 96.11994171142578 13987.98046875 96.1375503540039 13303.099609375 96.147705078125 11491.298828125 96.16602325439453 11674.6533203125 96.17186737060547 11256.044921875 96.19393157958984 8327.6787109375 96.19856262207031 10232.84375 97.92098999023438 7718.46044921875 109.0301284790039 13614.0966796875 111.04753112792969 9090.498046875 122.03780364990234 55695.99609375 131.27272033691406 8931.3515625 134.15049743652344 15307.84765625 134.1635284423828 11124.3828125 134.17274475097656 10838.4609375 134.19540405273438 13113.623046875 134.22177124023438 9707.083984375 134.23348999023438 12434.8408203125 134.25372314453125 10713.384765625 134.2701416015625 8476.3408203125 134.28396606445312 15941.5068359375 134.32919311523438 10724.63671875 134.33981323242188 7450.49560546875 135.04563903808594 63099.609375 136.05279541015625 29013.853515625 137.0613250732422 198879.40625 137.37789916992188 9616.9560546875 143.9952850341797 7039.61572265625 151.0400390625 7434.33740234375 153.09271240234375 20892.939453125 166.22592163085938 12055.66796875 168.32823181152344 7382.861328125 177.0921630859375 20269.513671875 187.11363220214844 76485.15625 190.10020446777344 98123.015625 191.10830688476562 36734.3828125 194.29837036132812 7533.80908203125 195.5469207763672 7346.30517578125 198.3594512939453 10079.1416015625 199.12274169921875 15381.5947265625 199.60366821289062 8222.2177734375 200.3867950439453 9723.1240234375 200.41029357910156 15454.2177734375 200.4238739013672 11662.2041015625 200.4517364501953 16211.8076171875 200.49478149414062 16497.13671875 200.5185546875 9630.7744140625 200.53176879882812 6047.02490234375 200.59542846679688 9994.76171875 200.6132049560547 14377.2021484375 200.67425537109375 9736.0009765625 200.69500732421875 11905.6201171875 200.760986328125 7835.9306640625 200.76673889160156 7372.08935546875 201.08912658691406 9018.833984375 203.10272216796875 6662.36474609375 203.1086883544922 6952.853515625 204.1193084716797 15959.4560546875 204.26255798339844 10816.7138671875 204.2710418701172 25835.66015625 204.2870635986328 10455.556640625 204.29637145996094 11712.89453125 204.31585693359375 9706.2548828125 204.32217407226562 13048.017578125 204.65086364746094 13558.9619140625 204.65904235839844 17413.82421875 204.67723083496094 16054.4287109375 204.68540954589844 21176.90625 204.7124481201172 18524.53125 204.7209014892578 22802.03125 204.75674438476562 20848.6015625 204.7650909423828 26707.2734375 204.7832794189453 22982.099609375 204.79173278808594 27911.763671875 204.8188934326172 25438.693359375 204.82713317871094 36307.21875 204.83602905273438 30335.689453125 204.8456573486328 24847.447265625 204.85377502441406 33247.453125 204.86268615722656 34329.26953125 204.87310791015625 27529.3984375 204.87998962402344 52432.24609375 204.89027404785156 27309.08984375 204.89791870117188 43506.9609375 204.90782165527344 37039.65234375 204.91549682617188 51645.8125 204.9252471923828 38825.40234375 204.9337615966797 45713.265625 204.94288635253906 48584.76953125 204.95114135742188 60293.1171875 204.9606170654297 48667.8671875 204.96914672851562 59283.83203125 204.97811889648438 58917.90234375 204.98699951171875 63960.90625 204.99575805664062 71428.046875 205.00502014160156 71005.8359375 205.0135040283203 82739.640625 205.02235412597656 91414.546875 205.03143310546875 89362.609375 205.04022216796875 101086.2578125 205.0491485595703 110829.5625 205.0580291748047 125514.125 205.066650390625 154513.890625 205.07656860351562 125852.0 205.08432006835938 181173.8125 205.09332275390625 166959.546875 205.12374877929688 24170248.0 205.156005859375 120651.9296875 205.16505432128906 145678.390625 205.17282104492188 185185.015625 205.1824493408203 127870.2578125 205.19122314453125 116721.4609375 205.19979858398438 119498.0 205.2093963623047 89810.4375 205.21737670898438 114984.109375 205.2270050048828 77572.9140625 205.23553466796875 77568.90625 205.24432373046875 76712.1796875 205.25338745117188 68416.7578125 205.26220703125 64893.62890625 205.27096557617188 64230.08203125 205.2803192138672 50728.48828125 205.28875732421875 56971.9609375 205.29782104492188 50517.984375 205.30674743652344 47993.234375 205.31553649902344 46823.77734375 205.32432556152344 47764.99609375 205.33352661132812 39910.88671875 205.34228515625 39778.2734375 205.35113525390625 39237.421875 205.3597869873047 41978.0 205.3701171875 26028.349609375 205.37744140625 40977.84375 205.3868865966797 32520.734375 205.39578247070312 31354.92578125 205.40423583984375 34522.109375 205.41357421875 29051.849609375 205.42250061035156 26597.35546875 205.43096923828125 31835.7578125 205.44041442871094 24133.08984375 205.4491424560547 26668.193359375 205.457763671875 26770.03515625 205.4762420654297 20470.396484375 205.4844207763672 25291.00390625 205.54730224609375 16675.7734375 205.55555725097656 22198.748046875 205.69921875 11704.54296875 205.70709228515625 18455.623046875 205.87750244140625 11255.4873046875 205.88526916503906 14363.77734375 205.94154357910156 6262.873046875 205.94808959960938 11415.1611328125 205.96707153320312 10945.103515625 205.98255920410156 26050.208984375 206.00131225585938 13695.83984375 209.1169891357422 26351.501953125 219.1034393310547 96656.25 231.10328674316406 32754.94140625 249.10792541503906 20008.59765625 250.1181182861328 32396.66015625 259.7264404296875 14494.78125 END IONS BEGIN IONS TITLE=CCMSLIB00006677602 PEPMASS=499.23465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677602 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677602 SCANS=959 134.1357879638672 6813.21728515625 134.14952087402344 7057.802734375 134.1634521484375 7575.18115234375 134.17063903808594 4947.359375 134.18023681640625 11467.423828125 134.23876953125 7045.3525390625 134.28546142578125 6881.46240234375 148.89366149902344 5137.0537109375 157.4652099609375 7882.88037109375 191.07872009277344 8435.416015625 191.09365844726562 19152.39453125 191.1060333251953 18152.7421875 191.12185668945312 18417.671875 191.13204956054688 15213.6748046875 192.36019897460938 6888.76513671875 199.1215057373047 11146.9365234375 200.37684631347656 8571.6865234375 200.39402770996094 6795.36767578125 200.41824340820312 9418.607421875 200.43345642089844 13576.2060546875 200.46522521972656 10390.779296875 200.4789276123047 7742.25830078125 200.4977569580078 9028.9501953125 200.54078674316406 10213.66796875 200.58128356933594 8242.1865234375 200.62318420410156 7638.15234375 200.70864868164062 5037.43212890625 205.05345153808594 4718.498046875 205.123779296875 165017.09375 239.49703979492188 5424.78857421875 249.11349487304688 396880.0625 259.70556640625 9650.4775390625 271.2596435546875 17077.640625 273.61279296875 8767.185546875 277.6065673828125 6082.076171875 279.9032897949219 5703.1943359375 283.8628234863281 12873.6953125 331.2248840332031 8715.27734375 331.310302734375 5399.32861328125 331.45025634765625 6868.6015625 331.5318908691406 4559.8115234375 336.3407897949219 6578.5615234375 339.2043762207031 10631.3681640625 339.24530029296875 6380.7939453125 340.5714111328125 12116.1064453125 340.619873046875 7566.98486328125 340.676025390625 25650.9453125 340.7320251464844 14898.5322265625 340.7785339355469 9125.0048828125 354.2996520996094 16885.51171875 457.011962890625 5174.61328125 482.2394714355469 11969.83203125 498.78863525390625 5999.99609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677603 PEPMASS=521.217224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Delta_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=delta-CEHC [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(OC(CCC(O)=O)(C)CC2)C2=CC(O)=C1 INCHI=InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17) INCHIAUX=BNVXCCQXUZCRSR-UHFFFAOYSA-N PUBMED=11536125.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677603 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677603 SCANS=970 131.27281188964844 9002.2548828125 132.05621337890625 6024.07421875 132.7196807861328 5158.62646484375 134.12448120117188 6241.53173828125 134.13697814941406 10931.9814453125 134.1586151123047 10977.708984375 134.1836700439453 10548.634765625 134.19979858398438 5925.8955078125 134.21588134765625 10486.6669921875 134.2471466064453 12351.6240234375 134.25875854492188 8075.26416015625 151.69711303710938 4975.552734375 166.21107482910156 9606.9111328125 190.0997772216797 7636.921875 192.36593627929688 8126.439453125 198.3564910888672 6874.47265625 199.1194305419922 11256.1650390625 200.35365295410156 13233.5771484375 200.39634704589844 11003.3671875 200.4367218017578 13261.099609375 200.48355102539062 5196.14990234375 200.50201416015625 10691.3037109375 200.51809692382812 7090.1474609375 200.5391845703125 11963.201171875 200.56080627441406 8195.3203125 200.58367919921875 5990.23291015625 200.6180419921875 5710.197265625 202.0999755859375 10485.107421875 204.1156768798828 41611.43359375 205.12335205078125 125140.703125 205.19683837890625 9227.8681640625 207.34414672851562 5633.62744140625 249.113525390625 114159.1796875 254.7312469482422 5464.31005859375 256.07232666015625 16149.599609375 271.0953063964844 1358659.0 271.1551208496094 8384.8017578125 271.2640380859375 17464.02734375 273.60992431640625 7893.5029296875 279.0523376464844 5352.9853515625 279.8612060546875 5858.1826171875 283.8634033203125 15394.9794921875 331.3037109375 5765.6435546875 331.3291015625 5463.02685546875 331.4515686035156 6542.998046875 339.2052307128906 10640.4189453125 340.75408935546875 30271.08203125 354.3032531738281 16551.146484375 410.9058837890625 8262.283203125 482.245849609375 13370.79296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677604 PEPMASS=152.071915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677604 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677604 SCANS=136 56.292518615722656 5477.0078125 56.29530334472656 9578.115234375 56.29927062988281 9869.302734375 56.30405807495117 9495.9169921875 56.30730438232422 19946.369140625 56.311241149902344 24169.150390625 56.31369400024414 11244.8232421875 56.31731414794922 16231.076171875 56.31955337524414 17895.279296875 56.323883056640625 28742.955078125 56.32911682128906 14094.8701171875 56.331851959228516 16671.4765625 56.33708953857422 23710.751953125 56.344146728515625 24427.634765625 56.34949493408203 18195.005859375 56.352752685546875 9617.869140625 56.35647964477539 11158.6884765625 56.36109161376953 9659.265625 56.36735534667969 9012.8310546875 56.37185287475586 9811.484375 56.37542724609375 17930.712890625 56.37947082519531 10532.359375 56.384212493896484 16100.6669921875 56.38747024536133 18454.9140625 56.39077377319336 9613.3779296875 56.3962287902832 11112.6328125 56.39975357055664 16088.7275390625 56.40381622314453 10360.7099609375 56.41229248046875 10280.5068359375 56.415138244628906 5127.1923828125 56.424861907958984 6076.33203125 56.437110900878906 5340.3193359375 59.12693405151367 4345.0322265625 72.31756591796875 7927.80029296875 72.32281494140625 11656.578125 72.32667541503906 9797.5009765625 72.33009338378906 11341.77734375 72.33708953857422 12813.841796875 72.34219360351562 19067.36328125 72.34902954101562 10615.9326171875 72.3533706665039 6420.14794921875 72.3575439453125 9790.5751953125 72.36164855957031 10408.9755859375 72.37065124511719 18242.771484375 72.3780288696289 12874.64453125 72.39795684814453 11600.7998046875 72.40499114990234 11455.142578125 72.41136169433594 8032.18505859375 72.41625213623047 14480.6396484375 72.42314147949219 8030.2294921875 72.4339370727539 9139.51953125 72.45183563232422 8438.9765625 72.46907806396484 4855.1474609375 85.21971130371094 14903.314453125 96.28280639648438 9566.90234375 96.30146026611328 13483.9833984375 96.30931854248047 12538.1435546875 96.31869506835938 5574.7890625 96.3318862915039 8262.3876953125 96.34244537353516 8908.9345703125 96.34843444824219 11917.4384765625 96.3592300415039 6728.97216796875 96.36238098144531 7651.103515625 96.36943054199219 5552.62890625 96.3946762084961 8436.3876953125 96.39668273925781 8179.35791015625 96.41159057617188 8730.6376953125 96.42198181152344 7152.279296875 96.4301528930664 4952.19873046875 96.44961547851562 7891.1552734375 96.70527648925781 5022.3994140625 104.01641845703125 6233.91943359375 112.05213928222656 4842.0673828125 122.0376205444336 725220.25 123.04548645019531 149820.5 124.01763916015625 7602.75390625 131.4215087890625 8107.0625 134.49105834960938 5364.4169921875 134.50474548339844 13393.380859375 134.55120849609375 12072.74609375 134.60296630859375 11353.11328125 134.64772033691406 8854.296875 134.67039489746094 5434.31103515625 137.0249481201172 16694.294921875 137.37142944335938 5173.54541015625 146.86904907226562 4388.79345703125 154.02688598632812 13386.9248046875 157.64593505859375 8604.1376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677605 PEPMASS=152.07196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677605 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677605 SCANS=139 56.237709045410156 6594.34326171875 56.24113082885742 4809.27490234375 56.24221420288086 4863.89111328125 56.24674606323242 11647.2392578125 56.25074005126953 21773.193359375 56.25348663330078 22928.68359375 56.25959014892578 23808.482421875 56.26408386230469 25363.451171875 56.266937255859375 17776.091796875 56.27217483520508 28449.669921875 56.2760124206543 25311.88671875 56.279178619384766 14730.427734375 56.28207015991211 6416.0380859375 56.28712463378906 12531.92578125 56.29231643676758 10085.228515625 56.2946891784668 6805.27783203125 56.30007553100586 21668.62109375 56.303497314453125 9040.748046875 56.306976318359375 11208.4033203125 56.31119155883789 11178.935546875 56.31324005126953 13915.8994140625 56.31544494628906 12075.7900390625 56.31905746459961 11172.078125 56.32660675048828 13171.8291015625 56.33042526245117 10446.1640625 56.3387451171875 11514.841796875 56.34283447265625 6852.8857421875 56.35081100463867 9783.6494140625 56.35454559326172 7427.4931640625 56.36417007446289 6591.6865234375 72.2440185546875 6386.2431640625 72.24932861328125 12973.3466796875 72.25393676757812 9167.6630859375 72.25743865966797 9895.587890625 72.26130676269531 9561.6796875 72.26483154296875 13407.51171875 72.27647399902344 18838.16796875 72.28253936767578 13915.005859375 72.28840637207031 7315.6357421875 72.29743957519531 12667.275390625 72.31224822998047 8687.2763671875 72.31486511230469 10175.2109375 72.32115936279297 13680.2958984375 72.3381576538086 15039.94140625 72.34346008300781 8857.6396484375 72.35620880126953 8882.201171875 72.36270904541016 6894.9951171875 72.37342071533203 5258.23291015625 77.92178344726562 5179.1181640625 81.95294189453125 5368.9853515625 85.21236419677734 16007.4130859375 85.21613311767578 5186.87158203125 87.37923431396484 4289.00830078125 96.18841552734375 8233.7255859375 96.20063018798828 9295.9130859375 96.2088623046875 10330.388671875 96.21524810791016 13692.8603515625 96.22486114501953 12672.9365234375 96.2358169555664 6713.6005859375 96.24253845214844 7560.494140625 96.24964904785156 7585.8828125 96.25414276123047 7837.40380859375 96.26509857177734 5752.5546875 96.2797622680664 6633.48291015625 96.29071044921875 10277.818359375 96.31796264648438 9580.220703125 102.41637420654297 4744.27001953125 106.24014282226562 5436.98095703125 108.3071517944336 4870.28515625 108.46414184570312 5079.65234375 117.7286148071289 4351.55322265625 122.01456451416016 7458.8388671875 122.01829528808594 5985.21875 122.02246856689453 5634.83935546875 122.03749084472656 1457112.625 123.04531860351562 297352.78125 124.01744842529297 10504.0849609375 127.34664916992188 4705.65478515625 128.2574920654297 4720.71875 134.36062622070312 5499.86181640625 134.37417602539062 10471.2646484375 134.39373779296875 8772.1455078125 134.4204559326172 12098.9609375 134.4364013671875 7652.28076171875 134.45558166503906 8190.4501953125 134.4984130859375 12166.64453125 134.543701171875 6647.509765625 137.0247802734375 27179.763671875 139.84405517578125 4122.08935546875 149.4225616455078 4617.38720703125 152.0718231201172 24653.416015625 154.0267791748047 20823.830078125 159.84478759765625 5144.27978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677606 PEPMASS=152.07193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677606 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677606 SCANS=135 56.23642349243164 6530.900390625 56.240604400634766 10006.48828125 56.244102478027344 15304.923828125 56.247894287109375 19835.576171875 56.25312042236328 13952.916015625 56.25646209716797 35082.953125 56.259796142578125 18976.55078125 56.26370620727539 15948.0732421875 56.269771575927734 29211.123046875 56.273094177246094 29484.9765625 56.27554702758789 6179.04150390625 56.27819061279297 9073.3720703125 56.28016662597656 10209.734375 56.28351974487305 18228.45703125 56.28628921508789 20183.173828125 56.2890739440918 18774.681640625 56.292755126953125 9708.56640625 56.29710388183594 15947.4453125 56.30469512939453 8248.916015625 56.31084442138672 21310.630859375 56.31426239013672 8617.529296875 56.3232307434082 24500.14453125 56.32632064819336 11826.1806640625 56.335487365722656 17925.2890625 56.338802337646484 7952.11279296875 56.34773254394531 10228.802734375 56.35085678100586 8546.5234375 56.36332702636719 5918.38818359375 60.66822814941406 4503.0126953125 62.14864730834961 4797.763671875 68.57125091552734 4664.01318359375 72.2408218383789 8915.2255859375 72.24658966064453 7488.08984375 72.25360870361328 18811.9140625 72.25780487060547 15910.138671875 72.26396179199219 11949.5419921875 72.2734375 20757.091796875 72.27867889404297 14979.025390625 72.292724609375 17067.228515625 72.29995727539062 11725.03515625 72.3067398071289 4193.34375 72.30973815917969 6502.47119140625 72.31542205810547 14992.1240234375 72.33321380615234 16705.95703125 72.35103607177734 12855.453125 72.36906433105469 8425.341796875 74.48725128173828 5273.7578125 79.39015197753906 4593.42822265625 82.3809585571289 4860.296875 85.20741271972656 6084.10400390625 85.21306610107422 13733.9873046875 85.2242660522461 7642.73291015625 86.71153259277344 5971.17333984375 95.41065979003906 5251.06396484375 96.16799926757812 5108.224609375 96.17584991455078 4731.7802734375 96.18666076660156 6596.99951171875 96.19396209716797 14787.1884765625 96.1994400024414 6118.22265625 96.20899200439453 8017.30419921875 96.22032928466797 11021.8623046875 96.22834014892578 7919.12353515625 96.23635864257812 6443.244140625 96.24185943603516 6021.4462890625 96.24718475341797 13515.39453125 96.2586669921875 8229.4033203125 96.2826919555664 12486.5009765625 96.31045532226562 10833.671875 96.3304214477539 5548.77587890625 96.3379898071289 6748.5244140625 102.72633361816406 6190.2294921875 119.21922302246094 5587.8251953125 121.99431610107422 6119.21142578125 121.99796295166016 5260.40625 122.01481628417969 7069.5146484375 122.01823425292969 5631.78369140625 122.02191162109375 5233.70166015625 122.03755187988281 1442466.875 122.05194854736328 7723.52734375 122.0590591430664 5757.26953125 123.04539489746094 319843.40625 124.01719665527344 18968.779296875 131.27130126953125 10045.669921875 134.27243041992188 4864.9541015625 134.3405303955078 6361.583984375 134.36659240722656 7064.61279296875 134.38575744628906 13526.4111328125 134.41094970703125 9076.30859375 134.44418334960938 6156.55859375 134.4507293701172 5686.33935546875 134.47607421875 7699.30615234375 134.48849487304688 6618.74609375 136.0989532470703 4712.7021484375 137.02487182617188 36261.01171875 147.64675903320312 5673.44775390625 152.07196044921875 26667.27734375 154.02752685546875 20343.576171875 154.17088317871094 5223.9482421875 161.4569091796875 7110.3251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677607 PEPMASS=152.071899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677607 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677607 SCANS=157 56.14739990234375 5482.34814453125 56.14984130859375 5776.37353515625 56.15268325805664 5318.6806640625 56.155033111572266 5022.02001953125 56.16215896606445 13707.634765625 56.16649627685547 33352.86328125 56.17012023925781 10782.2880859375 56.17863845825195 33233.21875 56.183414459228516 17319.875 56.188297271728516 21288.283203125 56.19063186645508 13396.3984375 56.19289779663086 14779.7998046875 56.19559097290039 19554.236328125 56.19728469848633 11217.1162109375 56.20226287841797 20830.0703125 56.2061767578125 11183.3271484375 56.20883560180664 18351.244140625 56.21273422241211 19528.20703125 56.21535873413086 15042.798828125 56.21703338623047 14167.908203125 56.219356536865234 10588.615234375 56.22395324707031 13374.0400390625 56.22697448730469 16931.92578125 56.23003005981445 14448.4921875 56.23660659790039 6021.267578125 56.23858642578125 13392.607421875 56.2429313659668 6350.55224609375 56.250579833984375 14920.9814453125 56.25638198852539 5716.27880859375 56.262996673583984 14411.189453125 56.27528381347656 9025.625 56.287227630615234 7057.4384765625 57.75150680541992 4159.58251953125 62.912715911865234 5198.53466796875 72.13824462890625 13041.81640625 72.14411163330078 9398.623046875 72.14830017089844 5697.24609375 72.156494140625 25864.515625 72.16272735595703 7579.53125 72.16485595703125 8000.33056640625 72.17045593261719 11449.0693359375 72.17528533935547 8509.8818359375 72.17806243896484 8540.703125 72.18159484863281 16434.140625 72.18948364257812 15737.75 72.19407653808594 6750.0107421875 72.20220947265625 6712.34326171875 72.20780944824219 18794.236328125 72.21236419677734 6679.21826171875 72.22539520263672 10219.7509765625 72.24059295654297 8902.46875 72.25888061523438 6284.4921875 82.5021743774414 6009.3828125 85.1368408203125 10741.5537109375 85.14593505859375 5847.37744140625 85.147216796875 6180.7490234375 85.15849304199219 4945.234375 87.84758758544922 5393.60107421875 89.37761688232422 5102.51904296875 89.9939956665039 5167.54736328125 96.03245544433594 9524.357421875 96.06047821044922 18347.138671875 96.07694244384766 7571.68310546875 96.09224700927734 7909.50927734375 96.10063171386719 12851.6630859375 96.11546325683594 12375.21875 96.1404037475586 12229.2763671875 96.16686248779297 5754.7470703125 96.1773681640625 6491.04931640625 100.92359924316406 4472.17138671875 108.02201843261719 12813.5126953125 108.33768463134766 4756.8876953125 109.51195526123047 5322.033203125 116.43363189697266 5551.65380859375 121.97048950195312 7500.00537109375 121.9783706665039 8743.794921875 121.9864501953125 11209.400390625 121.99423217773438 10204.962890625 121.9989013671875 12816.7197265625 122.00666046142578 16067.4599609375 122.0107650756836 15585.921875 122.01911926269531 22191.93359375 122.03759002685547 3445472.5 122.05215454101562 20007.46484375 122.05955505371094 19177.033203125 122.06756591796875 15627.23046875 122.07096862792969 11722.77734375 122.07987976074219 12360.994140625 122.08363342285156 9327.984375 122.09176635742188 7191.5283203125 122.09580993652344 6663.75 122.10055541992188 7097.18310546875 122.11663055419922 5969.984375 122.12044525146484 4795.86279296875 123.04541015625 742979.9375 124.01671600341797 39398.8515625 126.79972839355469 5615.685546875 134.15966796875 12277.990234375 134.17091369628906 8081.91650390625 134.2107696533203 10559.9892578125 134.23329162597656 6084.9873046875 134.24464416503906 12253.5634765625 134.28860473632812 5719.18212890625 135.04725646972656 5396.181640625 136.01693725585938 7734.3662109375 137.024658203125 86163.359375 152.0233612060547 16071.0439453125 152.02883911132812 16228.345703125 152.03485107421875 20321.40625 152.0399932861328 18961.294921875 152.0463409423828 30927.927734375 152.07183837890625 3679182.75 152.08509826660156 23699.7109375 152.09149169921875 25991.8203125 152.09652709960938 18564.025390625 152.1027069091797 24105.68359375 152.1082000732422 18790.552734375 152.1198272705078 17248.962890625 152.12513732910156 11763.6484375 152.13121032714844 16546.953125 152.1364288330078 13153.1005859375 152.15390014648438 12597.1884765625 152.1581573486328 5609.27490234375 152.17092895507812 9184.111328125 152.1758575439453 5312.099609375 154.02723693847656 73369.0234375 155.82980346679688 4718.14306640625 158.59249877929688 5717.283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677608 PEPMASS=305.15094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677608 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677608 SCANS=158 72.11527252197266 5090.9521484375 72.12174224853516 6282.7734375 72.13451385498047 9879.599609375 72.13947296142578 12917.859375 72.14390563964844 9550.4716796875 72.15766143798828 22579.92578125 72.1645736694336 10455.0029296875 72.1722640991211 6076.39990234375 72.17864227294922 13905.6298828125 72.18195343017578 13560.5751953125 72.18939208984375 8079.8125 72.19551849365234 7995.5185546875 72.20166778564453 8567.203125 72.20777893066406 6767.43701171875 72.21354675292969 9075.81640625 72.21903228759766 10932.828125 72.2315444946289 10322.2919921875 72.23699951171875 10098.90234375 72.2493667602539 8437.84765625 72.27262878417969 4968.93505859375 72.28492736816406 5950.7998046875 80.76995849609375 4705.1181640625 80.78880310058594 5416.21435546875 85.13158416748047 7953.96875 85.13900756835938 13356.70703125 85.14469146728516 6517.47802734375 85.15254211425781 6101.806640625 87.25759887695312 4439.10546875 87.8631591796875 4511.56005859375 96.03472137451172 9620.587890625 96.04055786132812 7505.294921875 96.06287384033203 16714.275390625 96.07444763183594 6626.25537109375 96.08594512939453 5700.94189453125 96.09182739257812 10562.541015625 96.0996322631836 5329.0341796875 96.112548828125 6513.5263671875 96.12114715576172 7748.765625 96.12889862060547 4799.67333984375 96.1310806274414 4645.8701171875 96.14154052734375 8603.0283203125 96.14933776855469 11701.2724609375 96.17620086669922 7596.7197265625 96.18413543701172 6663.4072265625 99.91143035888672 5868.73779296875 122.02996063232422 8463.498046875 131.2456512451172 7899.37744140625 134.16510009765625 13572.619140625 134.20176696777344 7644.32421875 134.20993041992188 8421.515625 134.2577667236328 14966.185546875 134.30450439453125 8267.125 152.0718231201172 566652.75 166.59120178222656 6559.49853515625 173.57020568847656 7280.787109375 177.4663543701172 5775.07861328125 191.0950927734375 15462.251953125 191.10743713378906 17251.76953125 191.11981201171875 16046.16796875 191.13922119140625 12937.97265625 192.32244873046875 7406.8369140625 198.63063049316406 7606.447265625 199.41209411621094 7167.23583984375 200.38291931152344 6038.81982421875 200.40711975097656 14537.7978515625 200.4561004638672 8858.046875 200.46507263183594 10035.482421875 200.48635864257812 7731.49755859375 200.57044982910156 16039.91796875 200.5979766845703 6515.810546875 200.6536865234375 11934.466796875 205.66766357421875 7422.8916015625 240.23593139648438 6912.1142578125 260.2976989746094 10652.4638671875 271.2056884765625 12523.8671875 277.1614074707031 4975.0830078125 280.3144226074219 6460.61669921875 280.6978759765625 4886.638671875 283.8623046875 15263.3271484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677609 PEPMASS=152.072006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677609 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677609 SCANS=129 56.177879333496094 8272.978515625 56.183650970458984 7997.55615234375 56.18701934814453 20874.80859375 56.19023513793945 26315.51953125 56.19538879394531 15433.4638671875 56.199256896972656 24016.8828125 56.20335006713867 29882.810546875 56.20674133300781 20003.10546875 56.21324157714844 30588.767578125 56.216064453125 23128.828125 56.218544006347656 17273.927734375 56.22578430175781 18058.0078125 56.22917938232422 11160.6123046875 56.232200622558594 10623.2080078125 56.238014221191406 26559.91015625 56.24245834350586 5537.5693359375 56.24838638305664 17490.5078125 56.250389099121094 18358.263671875 56.26005554199219 16559.439453125 56.263057708740234 14497.916015625 56.26590347290039 9128.1171875 56.26937484741211 6924.810546875 56.272132873535156 12884.51171875 56.27537536621094 10052.8916015625 56.27828598022461 8262.611328125 56.284461975097656 8858.1123046875 56.28783416748047 8109.96435546875 56.296424865722656 8657.83203125 60.98930358886719 4394.65380859375 72.15135192871094 4808.6630859375 72.16790771484375 13395.49609375 72.17485809326172 6753.306640625 72.1805648803711 10762.2412109375 72.187255859375 23065.78515625 72.19329071044922 6594.61328125 72.19552612304688 6157.80322265625 72.20137786865234 15629.6455078125 72.20514678955078 12171.119140625 72.20866394042969 10385.8935546875 72.2116928100586 9297.466796875 72.21528625488281 6301.7412109375 72.21945190429688 15598.5234375 72.22428894042969 6792.23046875 72.23015594482422 5950.732421875 72.23760223388672 16224.8681640625 72.2477035522461 7124.8427734375 72.25149536132812 10451.5849609375 72.25593566894531 12032.2880859375 72.26040649414062 6648.736328125 72.26486206054688 7385.7607421875 72.26900482177734 9325.6826171875 72.27375793457031 9566.185546875 72.27828979492188 7299.07373046875 72.28691101074219 7538.5341796875 72.29183197021484 7224.53759765625 82.60099792480469 6068.54248046875 85.14410400390625 17745.041015625 90.635009765625 5384.978515625 92.00736999511719 5357.40478515625 96.07015991210938 7173.4794921875 96.0766372680664 7789.2822265625 96.0901870727539 6243.87451171875 96.09938049316406 14842.35546875 96.10324096679688 17855.166015625 96.1165771484375 8694.3271484375 96.12345886230469 9438.0166015625 96.14163208007812 5447.904296875 96.15023803710938 7373.5078125 96.15800476074219 5871.2451171875 96.17945861816406 10444.84765625 96.18732452392578 9133.6875 96.2078857421875 7442.7568359375 96.21430206298828 6444.48779296875 111.05865478515625 4900.634765625 122.01921844482422 8986.6796875 122.03758239746094 1389925.0 122.05168914794922 8521.5458984375 122.0592269897461 6167.55322265625 122.06331634521484 5523.77880859375 123.04542541503906 299576.28125 124.01676177978516 14578.39453125 127.21669006347656 4913.52734375 131.25340270996094 7846.60107421875 134.17398071289062 5481.48828125 134.20867919921875 6647.87158203125 134.2161102294922 10719.3095703125 134.22872924804688 8325.3759765625 134.23731994628906 7353.142578125 134.28366088867188 6059.0517578125 134.29600524902344 8874.3505859375 134.3097686767578 7803.73388671875 134.35479736328125 6618.9130859375 137.02459716796875 36155.64453125 137.67478942871094 5618.84375 147.10243225097656 6318.32470703125 152.07180786132812 35348.48046875 152.48326110839844 4420.98291015625 154.0269317626953 34966.07421875 155.9524688720703 5181.212890625 158.70213317871094 4103.98486328125 160.2616424560547 6126.32421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677610 PEPMASS=305.151031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677610 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677610 SCANS=163 70.39503479003906 4307.09228515625 72.16490173339844 7610.6357421875 72.1725845336914 11594.3505859375 72.18218231201172 7534.75537109375 72.18785858154297 19683.560546875 72.19091033935547 20154.255859375 72.19610595703125 13300.7783203125 72.20225524902344 7019.21484375 72.21330261230469 9789.955078125 72.2165756225586 11597.4033203125 72.2236557006836 13700.552734375 72.23190307617188 5068.06787109375 72.234130859375 5831.2109375 72.240478515625 10710.7958984375 72.25252532958984 12788.23046875 72.25605773925781 10995.7236328125 72.27046203613281 13687.1494140625 72.29200744628906 6544.400390625 72.3081283569336 5397.90087890625 85.13627624511719 4207.44970703125 85.1390380859375 4287.51318359375 85.14250946044922 5236.8642578125 85.14776611328125 12407.173828125 85.1817398071289 5588.4599609375 85.3192367553711 5256.625 87.2271957397461 5713.98291015625 87.8846664428711 5008.841796875 96.07225036621094 5678.98828125 96.0792007446289 8068.89453125 96.09912109375 12123.865234375 96.10723114013672 19095.498046875 96.11904907226562 8432.8056640625 96.14057159423828 11730.4248046875 96.15563201904297 9002.51171875 96.17398071289062 7044.66064453125 96.1833267211914 9214.6083984375 96.19486236572266 7650.0029296875 96.20124053955078 11760.9462890625 96.22891998291016 7100.80810546875 96.25675201416016 5640.37060546875 116.10806274414062 5316.69970703125 119.5016098022461 4643.33447265625 123.04066467285156 5301.451171875 123.7418212890625 4949.92041015625 134.1750946044922 6028.04833984375 134.20997619628906 5329.95068359375 134.2223358154297 15023.5595703125 134.2440643310547 9916.89453125 134.2684326171875 9558.541015625 134.3051300048828 7255.87890625 134.32313537597656 7905.64892578125 134.3507537841797 8343.1298828125 146.78660583496094 5396.2138671875 152.07183837890625 1069021.125 166.2509002685547 4863.2099609375 173.590576171875 5421.51953125 176.796630859375 4680.869140625 192.34483337402344 8806.4267578125 198.62644958496094 7580.74609375 199.40757751464844 13566.8544921875 200.48361206054688 10065.6318359375 200.50164794921875 15128.841796875 200.55416870117188 8795.7802734375 200.56488037109375 9281.7958984375 200.6319122314453 9863.1552734375 200.6663360595703 10631.1279296875 200.69480895996094 5422.60302734375 200.75045776367188 7331.12890625 200.83364868164062 5966.15625 205.60874938964844 5673.4189453125 241.49937438964844 5190.05810546875 244.2892303466797 5348.88427734375 260.27655029296875 9955.1494140625 271.2373352050781 13235.412109375 274.1943664550781 5438.8642578125 277.9427795410156 4936.74267578125 277.96966552734375 5988.517578125 279.9346618652344 6876.84423828125 280.44091796875 5780.994140625 283.8621826171875 16406.759765625 290.8279113769531 5851.619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677611 PEPMASS=152.071976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677611 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677611 SCANS=130 53.05770492553711 5252.751953125 55.620033264160156 4885.76123046875 56.17711639404297 17678.255859375 56.17942428588867 19617.064453125 56.18153762817383 9968.12109375 56.19142150878906 35436.2734375 56.19545364379883 9577.8173828125 56.19783020019531 14529.7255859375 56.200008392333984 11276.341796875 56.20338439941406 22577.275390625 56.2076530456543 29464.4140625 56.21345138549805 23534.939453125 56.217323303222656 12122.724609375 56.219825744628906 9989.0908203125 56.22240447998047 10165.3154296875 56.228614807128906 12420.072265625 56.23217010498047 27991.33984375 56.2363395690918 9670.470703125 56.24027633666992 4982.30419921875 56.24172592163086 7743.9208984375 56.24427032470703 19676.75 56.25235366821289 8736.267578125 56.25576400756836 14993.8955078125 56.25836181640625 5603.0517578125 56.261680603027344 7705.2470703125 56.26768493652344 15960.927734375 56.271156311035156 8866.455078125 56.27454376220703 5801.7548828125 56.27994155883789 13757.7080078125 56.28341293334961 8188.37060546875 56.292415618896484 7540.85888671875 56.295745849609375 5775.9931640625 56.307777404785156 6125.49462890625 56.31703567504883 7272.8740234375 67.89910125732422 4928.4921875 72.14764404296875 5099.388671875 72.15229797363281 7074.8115234375 72.15530395507812 8590.982421875 72.16036224365234 7285.50830078125 72.17278289794922 20919.181640625 72.17831420898438 8404.8134765625 72.18199920654297 12125.8134765625 72.18953704833984 19595.310546875 72.19363403320312 13677.177734375 72.20104217529297 12497.6826171875 72.20914459228516 6553.06787109375 72.21440887451172 10513.0029296875 72.22189331054688 10837.490234375 72.22509002685547 11035.0107421875 72.22942352294922 19210.515625 72.24882507324219 9443.9033203125 72.25883483886719 8158.22265625 72.2676010131836 10995.513671875 72.27649688720703 8785.9345703125 72.28058624267578 6936.43701171875 74.40609741210938 4403.87548828125 74.80738067626953 4541.11962890625 79.54828643798828 5862.2509765625 85.1178207397461 6069.90771484375 85.12366485595703 5547.921875 85.13020324707031 14198.3916015625 85.1358413696289 10703.5234375 85.1401138305664 5043.60888671875 85.14372253417969 4939.0234375 87.16297149658203 4750.07470703125 90.43343353271484 4800.64990234375 94.89572143554688 4697.0263671875 96.08028411865234 13664.2998046875 96.08700561523438 10470.427734375 96.09394836425781 10623.6435546875 96.1062240600586 13933.5166015625 96.1162109375 9445.9169921875 96.12843322753906 6105.2919921875 96.14397430419922 11908.56640625 96.15448760986328 8790.619140625 96.1611328125 8188.14111328125 96.1698226928711 8086.2294921875 96.17552185058594 7146.67236328125 96.18685913085938 6729.36328125 96.20258331298828 6004.80810546875 96.20828247070312 5115.15576171875 96.21401977539062 8233.7421875 96.23844909667969 7105.58251953125 102.84457397460938 5137.2373046875 108.18946075439453 5512.7568359375 122.01486206054688 8786.90625 122.0196304321289 5740.7880859375 122.0376205444336 1302438.625 122.05557250976562 5252.93701171875 122.0583724975586 4649.1748046875 123.04546356201172 263522.6875 124.0166015625 19405.875 131.24923706054688 7948.51318359375 134.18128967285156 6857.3876953125 134.20155334472656 7845.0458984375 134.21115112304688 5403.47802734375 134.2291259765625 14813.736328125 134.25624084472656 4984.20947265625 134.28453063964844 11897.640625 134.33660888671875 8696.67578125 137.0249786376953 38280.9765625 145.7645263671875 4755.32763671875 148.98776245117188 6125.435546875 152.0720672607422 32313.5234375 154.02719116210938 29051.017578125 154.6829071044922 5430.318359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677612 PEPMASS=305.151093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_dopamine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=dopamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=681.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677612 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677612 SCANS=162 70.42825317382812 4961.82861328125 72.17939758300781 12253.0654296875 72.19207000732422 15761.0927734375 72.19659423828125 19704.625 72.20369720458984 11722.2431640625 72.20575714111328 12502.4609375 72.21783447265625 4975.7685546875 72.2243881225586 11874.1103515625 72.23045349121094 14870.837890625 72.24481201171875 15848.7724609375 72.25112915039062 13253.9599609375 72.25881958007812 13414.7119140625 72.26573181152344 8551.6572265625 72.27079010009766 14838.6494140625 72.27644348144531 12539.5849609375 72.28714752197266 5537.08544921875 72.29474639892578 9068.9638671875 72.33113098144531 5615.4111328125 74.83794403076172 4754.1064453125 77.74837493896484 4250.74609375 85.1419906616211 13353.0634765625 85.1478042602539 6749.34814453125 89.42163848876953 4972.69140625 96.09011840820312 6831.46142578125 96.09754943847656 7276.21240234375 96.109619140625 8333.123046875 96.1162338256836 13773.3095703125 96.126708984375 8479.9248046875 96.15560150146484 6942.42578125 96.16381072998047 6937.89111328125 96.1696548461914 6318.26416015625 96.17710876464844 12687.7626953125 96.1846923828125 9817.6943359375 96.20085144042969 8557.1611328125 96.21341705322266 9424.0458984375 96.22871398925781 9096.8974609375 96.24066162109375 5327.9697265625 96.25772094726562 8097.17431640625 96.28582000732422 5835.36181640625 96.29938507080078 5257.546875 116.1293716430664 4950.85595703125 131.27171325683594 12087.2529296875 134.22830200195312 6788.2265625 134.23934936523438 12287.787109375 134.25625610351562 5744.5498046875 134.2637481689453 6692.884765625 134.28448486328125 7776.2021484375 134.31651306152344 7912.82958984375 134.334228515625 6992.49609375 134.35560607910156 7551.4140625 134.3697509765625 5961.912109375 134.49058532714844 5717.24169921875 137.1925048828125 4458.0615234375 137.66818237304688 5530.56884765625 147.22134399414062 5136.677734375 152.07183837890625 1206400.0 157.46543884277344 7863.87109375 166.57601928710938 8388.9248046875 192.36155700683594 7679.80224609375 198.62344360351562 7311.1982421875 199.39842224121094 12374.5517578125 200.49868774414062 7576.07666015625 200.5158233642578 10502.251953125 200.54904174804688 6642.056640625 200.57582092285156 6936.16357421875 200.59750366210938 11258.294921875 200.6450958251953 5745.68359375 200.68798828125 15315.3896484375 200.70912170410156 10047.50390625 200.7603759765625 7229.06640625 200.84152221679688 6239.779296875 203.2129669189453 5432.30615234375 205.650146484375 9272.2822265625 205.6865997314453 6193.50390625 216.16455078125 4778.30029296875 260.27508544921875 6810.63671875 271.2601623535156 17369.060546875 278.7466125488281 5940.68115234375 280.4018859863281 6064.78076171875 280.9797668457031 6146.67724609375 281.1181335449219 4548.59765625 283.86248779296875 14757.05078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677613 PEPMASS=188.071121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677613 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677613 SCANS=1161 56.01897430419922 5693.26953125 56.040584564208984 6344.34716796875 56.04332733154297 21817.998046875 56.0457763671875 13302.4091796875 56.05023956298828 6646.6640625 56.05275344848633 9685.0625 56.05560302734375 40190.6953125 56.05884552001953 17324.615234375 56.06224822998047 10309.9384765625 56.06512451171875 15501.0029296875 56.067962646484375 18387.3671875 56.07211685180664 27345.33984375 56.07937240600586 26713.9140625 56.08205032348633 12871.0966796875 56.08454132080078 6402.61474609375 56.089317321777344 12038.0390625 56.0942268371582 19527.447265625 56.09856033325195 23456.482421875 56.103275299072266 9498.7744140625 56.106903076171875 15442.1025390625 56.1110725402832 11239.8486328125 56.115501403808594 8559.1376953125 56.12010192871094 17767.22265625 56.12796401977539 7673.40771484375 56.13236618041992 19959.87890625 56.144775390625 15404.373046875 56.14915084838867 5476.8798828125 56.156944274902344 11029.373046875 56.16962432861328 4189.1259765625 56.171669006347656 5813.2265625 56.18107986450195 5079.62646484375 64.91471099853516 4140.638671875 71.9588851928711 4966.01611328125 71.97793579101562 4423.75146484375 71.98088073730469 9086.642578125 71.98529815673828 7112.88671875 71.99549865722656 15814.0576171875 71.998291015625 21676.359375 72.00344848632812 10243.4140625 72.00852966308594 11631.6689453125 72.01535034179688 17818.35546875 72.01929473876953 12089.3408203125 72.02777862548828 11482.9208984375 72.03763580322266 5980.1455078125 72.04386901855469 9242.716796875 72.04804992675781 8580.09375 72.05171966552734 14001.83203125 72.0569076538086 13434.1826171875 72.06743621826172 8535.2822265625 72.07176971435547 9707.078125 72.08557891845703 11348.1240234375 72.08922576904297 9434.978515625 72.10337829589844 9842.3623046875 72.10714721679688 10186.248046875 72.12124633789062 8378.42578125 72.13936614990234 4780.8818359375 78.24349212646484 4626.66650390625 85.23236846923828 9649.3203125 85.2364501953125 10161.1923828125 85.24170684814453 8460.2763671875 85.24883270263672 4730.4306640625 95.84781646728516 10629.90234375 95.8541030883789 14296.78515625 95.86173248291016 6134.853515625 95.87451934814453 15286.3271484375 95.88343811035156 9110.94140625 95.8960189819336 7030.1513671875 95.91600036621094 13399.3994140625 95.9371566772461 10020.921875 95.9421157836914 8093.86083984375 95.9709243774414 4821.3583984375 95.97525024414062 6143.83935546875 95.98269653320312 6885.59228515625 96.00273132324219 6812.6083984375 96.00465393066406 7041.4267578125 96.03182220458984 6668.36669921875 96.91936492919922 5054.5302734375 98.36214447021484 4634.1337890625 102.72236633300781 7695.1796875 105.46308135986328 4510.365234375 116.05168151855469 7683.22998046875 123.2995834350586 4427.2568359375 131.26864624023438 7381.953125 133.862548828125 8671.5849609375 133.8755645751953 6089.94287109375 133.8866729736328 5765.85986328125 133.89944458007812 6287.654296875 133.9061279296875 10087.4208984375 133.9187774658203 7174.55322265625 133.93540954589844 4825.3662109375 133.94058227539062 5557.7666015625 133.96580505371094 10188.0888671875 133.97531127929688 5062.72900390625 133.9932098388672 7062.56103515625 134.01736450195312 7984.3134765625 134.0626220703125 8671.83984375 134.11227416992188 5039.0166015625 134.66563415527344 4866.681640625 141.12879943847656 5606.615234375 153.54867553710938 5178.939453125 160.04002380371094 34448.28125 161.97459411621094 5837.4287109375 162.2639923095703 4622.62890625 163.8241729736328 5010.7978515625 165.37234497070312 6369.90673828125 166.4153594970703 9121.8349609375 172.95962524414062 4501.76025390625 173.60145568847656 7497.5927734375 180.6876220703125 5948.57763671875 192.3577880859375 7120.09521484375 194.74118041992188 4919.61083984375 198.61883544921875 8828.2333984375 199.40635681152344 11429.0830078125 199.9565887451172 7850.06494140625 199.97930908203125 9013.53125 199.99447631835938 10308.0908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677614 PEPMASS=188.071274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677614 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677614 SCANS=1265 55.93044662475586 5038.0126953125 55.9333610534668 10819.6572265625 55.93980407714844 5871.10693359375 55.94257736206055 17400.056640625 55.94597625732422 28443.22265625 55.951663970947266 19505.423828125 55.9544677734375 16999.0546875 55.958866119384766 28643.732421875 55.963314056396484 18879.3046875 55.968955993652344 35226.4921875 55.97183609008789 9913.087890625 55.97422790527344 16525.380859375 55.9772834777832 10326.8408203125 55.97957229614258 5839.29052734375 55.98232650756836 17646.5 55.985164642333984 16754.658203125 55.9879264831543 16354.1044921875 55.99129104614258 18971.357421875 55.99357223510742 20777.5078125 55.99748992919922 6705.9892578125 56.00127029418945 6001.9814453125 56.00469207763672 17761.447265625 56.00917053222656 6976.708984375 56.01171875 12505.0 56.01731491088867 10694.5048828125 56.01847839355469 10777.93359375 56.021461486816406 8943.81640625 56.02375411987305 17252.88671875 56.03068923950195 12118.646484375 56.033721923828125 8593.5703125 56.03607177734375 10957.5224609375 56.041969299316406 4713.67626953125 56.042877197265625 4665.92236328125 56.0456657409668 5851.412109375 56.04830551147461 10385.421875 56.0548210144043 5320.24755859375 56.06068420410156 4656.21435546875 56.0838623046875 4649.88427734375 56.95725631713867 4912.66845703125 60.36244201660156 4966.17724609375 63.19700241088867 4331.14794921875 64.7794418334961 5546.0400390625 64.93531799316406 5369.8134765625 67.22930145263672 5231.17529296875 71.30485534667969 4138.78662109375 71.84888458251953 5598.39453125 71.85259246826172 9190.140625 71.85675811767578 14150.8193359375 71.86581420898438 11762.85546875 71.87442016601562 26285.302734375 71.88311004638672 9581.5576171875 71.88776397705078 15941.77734375 71.90577697753906 16419.166015625 71.91094207763672 12401.5693359375 71.916748046875 9679.51953125 71.92369079589844 12471.83203125 71.92825317382812 6149.40185546875 71.93942260742188 7694.34423828125 71.9426040649414 10860.94140625 71.94569396972656 8999.7822265625 71.96014404296875 12741.23046875 71.96379852294922 5578.69189453125 71.9673843383789 5169.43505859375 71.97791290283203 5746.96923828125 71.9811019897461 5483.60693359375 71.98391723632812 6211.11474609375 76.72631072998047 4823.83056640625 79.31796264648438 5832.46142578125 85.22724914550781 8090.91943359375 85.24071502685547 17279.072265625 86.90372467041016 5326.02001953125 91.3399429321289 5283.7890625 95.65850067138672 7860.75537109375 95.67869567871094 5442.0576171875 95.6851806640625 18587.38671875 95.69853210449219 10810.3330078125 95.70752716064453 9268.0517578125 95.73124694824219 12399.826171875 95.74102783203125 10699.7958984375 95.75048828125 9288.884765625 95.76225280761719 10221.3515625 95.79074096679688 10826.4296875 95.81773376464844 9053.892578125 95.87149810791016 5393.9833984375 99.92554473876953 4834.23193359375 105.38371276855469 6413.5224609375 111.5498275756836 5421.73193359375 120.88999938964844 4881.125 131.2491455078125 7724.9833984375 133.59609985351562 6159.61767578125 133.63143920898438 7111.2890625 133.64199829101562 10927.6201171875 133.6869354248047 8771.22265625 133.7022705078125 7360.28369140625 133.71273803710938 8339.275390625 133.7275848388672 7643.18310546875 133.7613067626953 7588.435546875 157.8376007080078 5962.48095703125 160.0402374267578 21377.318359375 166.42373657226562 7163.69091796875 170.5748748779297 5094.94189453125 172.21380615234375 5180.95361328125 172.6009521484375 4545.83740234375 173.5764923095703 5646.0068359375 184.79649353027344 5049.412109375 198.6335906982422 10812.29296875 199.41368103027344 14700.4208984375 199.61611938476562 14543.822265625 199.69894409179688 14600.5380859375 199.72975158691406 7633.43359375 199.76620483398438 11206.53125 199.79685974121094 10282.517578125 199.81680297851562 7481.70166015625 199.8382110595703 4749.1201171875 199.85658264160156 5891.5205078125 199.88137817382812 4888.96337890625 199.89671325683594 6810.40283203125 199.96136474609375 6799.26953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677615 PEPMASS=188.071304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677615 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677615 SCANS=1264 52.04943084716797 4548.662109375 55.92742156982422 5873.623046875 55.9298095703125 7664.65673828125 55.93451690673828 14963.7861328125 55.939414978027344 17257.537109375 55.94148254394531 18844.58984375 55.946807861328125 31356.087890625 55.95068359375 21984.265625 55.9530029296875 30941.61328125 55.9610710144043 26248.138671875 55.966251373291016 16861.095703125 55.96923065185547 10028.8486328125 55.974098205566406 27616.857421875 55.97716522216797 24915.814453125 55.98609161376953 16561.51953125 55.99043273925781 11204.1728515625 55.99485778808594 8642.423828125 55.998714447021484 14890.6923828125 56.00174331665039 17597.01171875 56.00496292114258 8466.84375 56.00712203979492 9171.041015625 56.010982513427734 13338.966796875 56.013755798339844 18639.5859375 56.01690673828125 8734.5771484375 56.0195198059082 7078.10400390625 56.02320098876953 9398.0966796875 56.02591323852539 13408.4921875 56.035335540771484 6324.02734375 56.03806686401367 9822.0478515625 56.05057144165039 8705.3896484375 56.06244659423828 9612.3896484375 56.074989318847656 5472.4033203125 60.06248092651367 6505.49072265625 68.96516418457031 4315.49658203125 71.838134765625 6268.51611328125 71.84266662597656 5560.02685546875 71.8485336303711 9537.236328125 71.85587310791016 11156.1162109375 71.86089324951172 17204.521484375 71.86531066894531 20144.052734375 71.87073516845703 17704.96875 71.87773132324219 16046.6796875 71.88314819335938 12259.5927734375 71.88491821289062 10988.0537109375 71.88945007324219 10020.9443359375 71.89593505859375 14622.8544921875 71.90038299560547 10100.00390625 71.91353607177734 8167.89599609375 71.91867065429688 12785.3310546875 71.93182373046875 11535.7275390625 71.93572235107422 11720.533203125 71.94966125488281 10510.2744140625 71.95337677001953 8421.8173828125 71.96747589111328 5001.486328125 71.9712142944336 6897.345703125 71.97461700439453 3916.664306640625 80.29157257080078 5217.4287109375 82.62504577636719 5091.08349609375 85.25926208496094 7100.93212890625 85.2635726928711 13743.283203125 85.27732849121094 4438.64697265625 85.28418731689453 5814.240234375 88.38765716552734 4380.40234375 93.20445251464844 4695.36572265625 94.23505401611328 4627.36328125 95.59501647949219 5521.22021484375 95.66558074951172 11212.876953125 95.67130279541016 13872.712890625 95.68036651611328 10500.3173828125 95.69327545166016 11947.3544921875 95.70335388183594 12159.794921875 95.70811462402344 6542.89208984375 95.7183609008789 8546.8427734375 95.74736785888672 8216.6015625 95.75438690185547 5783.544921875 95.75942993164062 6030.69287109375 95.7752685546875 6781.72021484375 95.80186462402344 6609.80419921875 95.91264343261719 5554.96630859375 105.6399917602539 4830.0888671875 107.24464416503906 4894.58251953125 115.59379577636719 6144.40380859375 131.2513885498047 5288.20556640625 133.6022491455078 6097.26513671875 133.62489318847656 10116.8427734375 133.63754272460938 7899.10400390625 133.64968872070312 10570.4794921875 133.6691131591797 7114.009765625 133.71095275878906 6024.7265625 133.7244415283203 6894.50146484375 133.73805236816406 6091.79296875 133.81651306152344 4725.9287109375 137.56716918945312 5112.794921875 145.530029296875 5027.7451171875 152.77362060546875 4826.26708984375 157.44363403320312 6425.29296875 160.04043579101562 12533.453125 161.8404083251953 4642.0966796875 166.4566192626953 7626.47998046875 185.80703735351562 5133.49462890625 198.65969848632812 7319.35888671875 199.42929077148438 13749.623046875 199.5853729248047 7452.046875 199.60731506347656 8022.6455078125 199.61581420898438 8339.841796875 199.64529418945312 14449.6904296875 199.66656494140625 9939.822265625 199.69190979003906 5579.681640625 199.7255859375 8141.587890625 199.74899291992188 10937.3935546875 199.77146911621094 12145.4833984375 199.8050537109375 7593.09423828125 199.8307647705078 7853.71630859375 199.85397338867188 8181.30810546875 199.93690490722656 4603.44287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677616 PEPMASS=188.071884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677616 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677616 SCANS=1197 55.81632614135742 14036.8515625 55.81885528564453 10815.291015625 55.82265853881836 7691.56494140625 55.82597351074219 9689.7294921875 55.82848358154297 26829.3359375 55.83339309692383 12849.3349609375 55.837554931640625 14417.1337890625 55.84067916870117 33004.2421875 55.845924377441406 23022.8203125 55.84727478027344 22734.23828125 55.84952163696289 18227.0625 55.8544807434082 15394.826171875 55.8583869934082 15408.8154296875 55.860904693603516 23374.15625 55.864776611328125 22626.10546875 55.86846923828125 6879.5693359375 55.87141418457031 7220.6494140625 55.873931884765625 16722.25390625 55.878597259521484 18537.509765625 55.88313674926758 5615.4462890625 55.88597869873047 24900.07421875 55.891178131103516 10683.1943359375 55.89268493652344 11748.9560546875 55.89765167236328 15910.421875 55.90546417236328 12083.26171875 55.90665054321289 12160.5791015625 55.90852737426758 12172.572265625 55.910762786865234 5201.189453125 55.91728973388672 12644.98828125 55.920989990234375 10387.986328125 55.93255615234375 10321.373046875 55.94154357910156 4817.44482421875 55.94400405883789 6126.51123046875 56.993106842041016 4682.201171875 59.74592590332031 4044.235107421875 60.00598907470703 3995.323486328125 60.5782470703125 4391.1357421875 63.80708694458008 4524.08984375 66.30345153808594 5105.3017578125 67.31009674072266 4533.68603515625 67.36518096923828 4966.21484375 67.6923599243164 4711.96142578125 68.4676513671875 5504.47900390625 71.45992279052734 5847.22802734375 71.70249938964844 12355.279296875 71.70675659179688 13276.6298828125 71.71024322509766 6550.70556640625 71.7162094116211 7563.72509765625 71.72041320800781 17537.904296875 71.72431182861328 21461.033203125 71.73332977294922 21639.556640625 71.74063110351562 10663.0517578125 71.74578094482422 15621.615234375 71.75067901611328 7287.55615234375 71.7569580078125 13614.9609375 71.76844787597656 17915.44921875 71.77554321289062 8048.31103515625 71.77879333496094 8420.328125 71.78655242919922 14908.3212890625 71.79127502441406 4694.79638671875 71.79647064208984 11549.91796875 71.80509948730469 10304.1015625 71.80919647216797 5234.03955078125 71.81367492675781 10455.880859375 71.8318099975586 7169.43798828125 74.6286849975586 5409.73388671875 85.18726348876953 11764.083984375 85.19367980957031 7346.4677734375 86.62751770019531 5644.517578125 95.457763671875 7856.359375 95.48463439941406 16932.845703125 95.49346923828125 5989.408203125 95.49899291992188 9999.8681640625 95.50342559814453 5355.1787109375 95.5101089477539 11642.453125 95.5164566040039 6403.4853515625 95.52638244628906 7915.74072265625 95.53469848632812 7170.5654296875 95.54692840576172 10258.462890625 95.55314636230469 10113.86328125 95.56828308105469 5522.8115234375 95.5849609375 7097.62451171875 95.61058044433594 5719.7578125 95.62319946289062 6193.923828125 95.70249938964844 4229.91357421875 98.8426742553711 5028.2060546875 112.50083923339844 5064.90625 115.04328918457031 29538.076171875 115.07670593261719 4947.0078125 115.21183776855469 7003.71337890625 116.00482940673828 5039.48388671875 116.0080795288086 6336.77978515625 116.02363586425781 6045.6064453125 116.02693176269531 10596.7275390625 116.03181457519531 5887.6484375 116.03438568115234 10159.818359375 116.05110931396484 1638648.75 116.0759506225586 8327.5986328125 116.11860656738281 5286.32373046875 116.12078094482422 6063.74560546875 117.6321029663086 5094.576171875 131.27134704589844 8537.662109375 133.35073852539062 10221.2177734375 133.36468505859375 10514.822265625 133.38272094726562 8453.21875 133.39642333984375 7861.73388671875 133.40528869628906 5838.77734375 133.4286346435547 6404.92626953125 133.45431518554688 7939.150390625 133.47137451171875 7767.916015625 133.5012664794922 6431.86328125 133.51402282714844 6231.7099609375 133.5337371826172 6407.28125 137.5155487060547 7011.1044921875 141.3177032470703 6405.8984375 142.03024291992188 57902.3984375 142.70681762695312 5340.353515625 144.0459442138672 10631.6982421875 159.0331573486328 118471.375 159.84896850585938 8801.1474609375 159.85409545898438 6774.06689453125 159.9461669921875 17890.67578125 159.95892333984375 13800.77734375 159.96475219726562 18252.677734375 159.97122192382812 15845.4365234375 159.9770965576172 19729.861328125 159.9896697998047 20300.837890625 159.99537658691406 27550.109375 160.001708984375 28197.421875 160.0078582763672 30726.611328125 160.013671875 38290.75390625 160.0201416015625 21898.498046875 160.04087829589844 5218310.5 160.06253051757812 35870.66015625 160.06919860839844 30923.86328125 160.0748748779297 33947.60546875 160.0811767578125 27857.65625 160.08746337890625 23037.185546875 160.09335327148438 23828.5703125 160.099365234375 23645.373046875 160.10618591308594 14449.490234375 160.11155700683594 19970.07421875 160.13653564453125 12459.4638671875 160.14244079589844 11612.849609375 160.14828491210938 14483.5966796875 160.15579223632812 7295.1982421875 160.16041564941406 13951.9169921875 165.20286560058594 4905.41748046875 165.7085723876953 5479.4482421875 166.39402770996094 6935.7373046875 188.07200622558594 34427.5234375 192.36178588867188 7066.8330078125 194.90553283691406 5001.56982421875 198.5333709716797 6737.953125 199.17967224121094 6103.20166015625 199.1979522705078 11432.8779296875 199.216552734375 11383.8955078125 199.23483276367188 10942.36328125 199.27830505371094 9841.052734375 199.31832885742188 20721.734375 199.3738555908203 9315.2099609375 199.39907836914062 9246.8701171875 199.4568328857422 11104.078125 199.5405731201172 8035.65771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677617 PEPMASS=188.07193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677617 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677617 SCANS=1202 55.85512924194336 8852.2353515625 55.859806060791016 5698.86328125 55.86616897583008 22871.86328125 55.874961853027344 13768.7890625 55.878204345703125 29467.64453125 55.88312911987305 12371.1708984375 55.88563919067383 31936.09765625 55.88913345336914 14355.1298828125 55.89515686035156 19626.91796875 55.89799880981445 9792.9814453125 55.90134811401367 16998.224609375 55.90397262573242 15876.693359375 55.906402587890625 10589.1962890625 55.909629821777344 19464.20703125 55.91495132446289 18697.638671875 55.91904830932617 23318.7734375 55.92295837402344 16652.591796875 55.928321838378906 13266.095703125 55.9316291809082 14099.1748046875 55.93491744995117 9989.7373046875 55.94188690185547 10232.5751953125 55.94459915161133 17669.263671875 55.954063415527344 12155.330078125 55.9566535949707 14421.08984375 55.95989227294922 6245.63818359375 55.966514587402344 9430.396484375 55.96901321411133 12182.314453125 55.97852325439453 8139.28759765625 55.981204986572266 9998.7578125 55.99360275268555 4774.44287109375 62.682159423828125 6184.6689453125 64.88538360595703 4704.49365234375 71.75228881835938 11008.26171875 71.77046203613281 21504.26953125 71.78075408935547 22532.3046875 71.78857421875 9094.0439453125 71.7927017211914 13578.2685546875 71.79871368408203 14209.5068359375 71.81314086914062 6946.03662109375 71.82098388671875 16635.201171875 71.82770538330078 9627.4990234375 71.832275390625 8686.30078125 71.83705139160156 5615.38916015625 71.84245300292969 9203.154296875 71.8458023071289 6967.2490234375 71.8504638671875 5323.7470703125 71.85372161865234 4677.1005859375 71.86085510253906 11971.724609375 71.8755874633789 4729.60107421875 71.87835693359375 10173.279296875 71.89603424072266 7005.49169921875 71.91368103027344 5740.51318359375 72.10842895507812 5113.8779296875 84.29190826416016 5238.68701171875 85.16537475585938 6972.5439453125 85.17784118652344 14024.5703125 88.63544464111328 5532.1044921875 95.52371978759766 4429.478515625 95.5284194946289 5114.6865234375 95.54714965820312 15185.595703125 95.55390167236328 11270.0673828125 95.559814453125 4755.7451171875 95.56654357910156 10849.4931640625 95.57432556152344 6225.41845703125 95.5825424194336 9641.041015625 95.59678649902344 4941.32421875 95.61083221435547 8313.2138671875 95.6205825805664 12237.0341796875 95.63238525390625 9095.9970703125 95.65861511230469 6822.99072265625 95.67855834960938 7821.96923828125 95.68492126464844 7302.46337890625 95.71237182617188 5341.21533203125 95.73885345458984 5882.88037109375 95.7542495727539 5146.3994140625 101.02635192871094 5172.13720703125 101.19935607910156 5835.564453125 114.01512145996094 5306.37744140625 115.04327392578125 15265.763671875 115.56185913085938 7481.80419921875 116.051025390625 1029896.8125 118.35914611816406 5683.51513671875 124.30378723144531 5576.82421875 126.22722625732422 4754.70751953125 133.4020538330078 5858.6337890625 133.44041442871094 8167.7783203125 133.4551239013672 8164.5126953125 133.47389221191406 7317.00830078125 133.4866180419922 6659.48779296875 133.49392700195312 6888.88916015625 133.5010986328125 7642.6875 133.52224731445312 9481.9462890625 133.52899169921875 6584.314453125 133.5419158935547 7511.2802734375 133.57965087890625 7554.40087890625 133.63792419433594 6324.23583984375 135.9835662841797 4689.619140625 136.23829650878906 5053.70556640625 142.0301513671875 31652.92578125 149.86065673828125 5053.072265625 151.5315704345703 5158.521484375 157.4654998779297 8016.5830078125 159.03302001953125 71532.5234375 159.9353790283203 4936.97900390625 159.94009399414062 10007.490234375 159.96566772460938 6967.65380859375 159.9710235595703 11246.1494140625 159.97691345214844 15560.158203125 159.98422241210938 8968.505859375 159.98916625976562 16792.2890625 159.9956512451172 14935.0263671875 160.00173950195312 17699.060546875 160.0076141357422 22215.37890625 160.01414489746094 18825.0234375 160.0199432373047 18613.7265625 160.04078674316406 3453586.75 160.06272888183594 22820.8359375 160.06884765625 21247.958984375 160.07505798339844 19443.611328125 160.0811004638672 18371.771484375 160.09365844726562 12987.8701171875 160.0992431640625 16449.818359375 166.4097900390625 7397.0009765625 173.60733032226562 5569.70703125 174.1953887939453 4641.595703125 183.47540283203125 5053.47900390625 188.07179260253906 7947.27001953125 192.36129760742188 8785.392578125 194.67623901367188 4931.6279296875 198.53704833984375 6949.72119140625 199.314697265625 11103.7490234375 199.3379364013672 10514.6669921875 199.3747100830078 7195.34521484375 199.4173126220703 14521.31640625 199.45608520507812 11048.298828125 199.49085998535156 11502.671875 199.56703186035156 12338.416015625 199.64968872070312 9910.912109375 199.81353759765625 5111.71630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677618 PEPMASS=188.071869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_3_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_3_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 INCHIAUX=XOUHVMVYFOXTMN-UHFFFAOYSA-N PUBMED=247965.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677618 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677618 SCANS=1202 55.84579086303711 6058.77978515625 55.84910202026367 8240.3154296875 55.8580207824707 16845.12109375 55.86110305786133 25598.76171875 55.86420822143555 18050.365234375 55.869625091552734 16316.4697265625 55.87247848510742 24368.3515625 55.87516784667969 24116.54296875 55.87754440307617 15453.818359375 55.8814811706543 19936.07421875 55.885581970214844 15993.7255859375 55.8873405456543 17830.17578125 55.890079498291016 31854.734375 55.892662048339844 23433.068359375 55.89765167236328 7816.05224609375 55.89957809448242 8703.7890625 55.903411865234375 14681.5537109375 55.90899658203125 13597.634765625 55.91552734375 20952.130859375 55.92232131958008 13405.9833984375 55.926429748535156 13734.2646484375 55.92844772338867 8786.5654296875 55.93058776855469 8802.201171875 55.934165954589844 15922.4296875 55.938568115234375 7498.2294921875 55.94270324707031 10989.6884765625 55.946529388427734 14726.2548828125 55.958457946777344 13739.3701171875 55.961299896240234 5180.7314453125 55.97056198120117 8765.2392578125 55.98286437988281 6123.060546875 59.792728424072266 4781.0751953125 60.07038879394531 4486.603515625 61.66653060913086 4954.306640625 69.2819595336914 4516.02685546875 71.74430084228516 11096.076171875 71.74893188476562 11925.2265625 71.7564926147461 9626.1181640625 71.761474609375 14264.6826171875 71.76567077636719 19572.736328125 71.77458953857422 12080.8232421875 71.78302001953125 22344.953125 71.78659057617188 15176.8037109375 71.79695892333984 6157.16162109375 71.80183410644531 11970.5859375 71.80624389648438 7160.8095703125 71.81428527832031 7898.04638671875 71.81835174560547 9956.54296875 71.8218002319336 11900.1904296875 71.8340072631836 9095.8681640625 71.83948516845703 6170.52880859375 71.85182189941406 9008.544921875 71.85848236083984 6119.74462890625 71.86930084228516 8507.9716796875 71.91667938232422 7280.271484375 79.50115203857422 5600.00390625 80.0660171508789 5208.84228515625 82.33682250976562 5020.2705078125 85.16820526123047 19238.47265625 86.5693130493164 5127.8662109375 95.49503326416016 5122.36279296875 95.51362609863281 8589.07421875 95.51982116699219 5934.57763671875 95.5335464477539 8555.220703125 95.54078674316406 12179.0859375 95.54413604736328 12666.5234375 95.55970764160156 8753.189453125 95.56649780273438 15438.1982421875 95.57241821289062 6561.6591796875 95.59507751464844 14392.412109375 95.62096405029297 11266.58984375 95.62602233886719 8678.552734375 95.66324615478516 6144.01611328125 98.16913604736328 4587.2099609375 100.18264770507812 4499.94970703125 102.72537231445312 6391.0771484375 115.0434341430664 12496.6552734375 116.05098724365234 864437.6875 126.18660736083984 5379.78125 129.04275512695312 5297.13671875 131.27113342285156 12623.9189453125 133.39662170410156 7517.740234375 133.42938232421875 10560.802734375 133.43887329101562 13670.134765625 133.46214294433594 9960.396484375 133.47312927246094 9734.8935546875 133.48126220703125 5899.3583984375 133.50624084472656 7901.84716796875 133.5188446044922 10726.587890625 133.55194091796875 6527.4873046875 133.562255859375 6649.16455078125 133.5751190185547 6000.2998046875 135.47000122070312 4852.203125 140.5968475341797 4640.44140625 142.02978515625 26553.189453125 151.1098175048828 5449.92236328125 159.0330047607422 72722.96875 159.97802734375 6707.60302734375 159.98321533203125 12253.4375 159.99041748046875 9272.7412109375 159.9951629638672 17492.720703125 160.00193786621094 12152.7373046875 160.00762939453125 17496.28125 160.01437377929688 16420.330078125 160.01950073242188 16650.302734375 160.04074096679688 2801800.0 160.0631561279297 13613.8974609375 160.0688018798828 17117.34765625 160.07493591308594 16849.85546875 160.0884246826172 9738.05078125 160.0929412841797 15794.2060546875 166.4168243408203 9882.5634765625 178.5294189453125 5230.107421875 192.36187744140625 8836.921875 198.54412841796875 8058.9052734375 199.31784057617188 22991.5546875 199.3405303955078 7227.68994140625 199.35635375976562 8495.126953125 199.37997436523438 6944.6044921875 199.4160919189453 10480.9951171875 199.43792724609375 8036.59765625 199.4553985595703 6107.1044921875 199.47952270507812 14119.4033203125 199.56402587890625 8355.6630859375 199.64169311523438 6997.87939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677619 PEPMASS=202.087616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_ethyl_indole_acetate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=ethyl_indole_acetate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 INCHIAUX=HUDBDWIQSIGUDI-UHFFFAOYSA-N PUBMED=13067.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677619 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677619 SCANS=1139 55.72629928588867 6759.8984375 55.730281829833984 7307.4912109375 55.735816955566406 6363.94970703125 55.737979888916016 19112.9609375 55.74240493774414 17735.255859375 55.744869232177734 9831.703125 55.74765396118164 19611.8046875 55.74991989135742 32365.943359375 55.75440216064453 22796.205078125 55.760032653808594 19472.841796875 55.7630615234375 21487.771484375 55.7650260925293 7406.513671875 55.769371032714844 19272.498046875 55.77356719970703 32247.783203125 55.779090881347656 8524.537109375 55.782745361328125 10815.1142578125 55.78563690185547 10527.5107421875 55.788482666015625 16158.9462890625 55.794647216796875 14562.529296875 55.79755401611328 10988.9306640625 55.80093765258789 13848.4775390625 55.80452346801758 15521.787109375 55.80716323852539 4401.8701171875 55.8104133605957 15096.0625 55.81369400024414 10438.1796875 55.816287994384766 16661.599609375 55.82274627685547 14891.421875 55.82582473754883 9991.8046875 55.82866287231445 11982.818359375 55.83490753173828 11485.67578125 55.838470458984375 9504.8974609375 55.8402214050293 10429.3857421875 55.84683609008789 8405.912109375 55.85248947143555 8567.1669921875 58.80828094482422 4292.958984375 71.58561706542969 5849.63916015625 71.59076690673828 8781.47265625 71.5925521850586 8753.4638671875 71.60295104980469 19816.8359375 71.60780334472656 14441.796875 71.6115951538086 17770.00390625 71.61758422851562 8891.1181640625 71.62255096435547 10886.5166015625 71.63176727294922 11402.0693359375 71.63729095458984 11260.75 71.64295959472656 10076.365234375 71.65071105957031 13421.5927734375 71.654541015625 7506.91015625 71.65950775146484 7014.92578125 71.66859436035156 11728.048828125 71.67354583740234 6745.0810546875 71.6820297241211 10048.56640625 71.68692779541016 5714.279296875 71.69149017333984 8777.513671875 71.69930267333984 8235.75 71.7095947265625 5955.06591796875 71.7175521850586 8040.54638671875 81.11222076416016 4753.6708984375 85.27851104736328 13566.6298828125 85.5221176147461 5259.00146484375 92.59368133544922 5510.876953125 95.29959106445312 5392.9658203125 95.32123565673828 7480.40966796875 95.32673645019531 11633.189453125 95.33462524414062 11487.6865234375 95.3428726196289 7959.0712890625 95.35273742675781 12141.263671875 95.36226654052734 10183.2802734375 95.38114929199219 10260.2021484375 95.39158630371094 8925.2998046875 95.42098236083984 8376.3203125 95.43327331542969 9651.7216796875 95.44970703125 5315.43115234375 95.45993041992188 8023.75732421875 95.46683502197266 6406.4150390625 95.47740173339844 6923.87841796875 96.04127502441406 4920.9677734375 96.84220886230469 4193.43505859375 102.72698974609375 6400.14697265625 107.4089126586914 5418.0546875 131.27188110351562 9105.140625 133.1393585205078 8935.115234375 133.15740966796875 6318.0712890625 133.18263244628906 7604.21533203125 133.21029663085938 7035.345703125 133.219970703125 6985.8935546875 133.23728942871094 8216.1669921875 133.24935913085938 7168.21484375 133.28355407714844 7525.81689453125 133.2920379638672 4802.4306640625 133.3039093017578 7369.22607421875 133.34912109375 5400.7265625 137.5847930908203 5447.3046875 157.4668426513672 6537.13330078125 170.22128295898438 5087.45947265625 172.97967529296875 4920.82763671875 187.8143310546875 4212.47705078125 192.3633575439453 8351.5146484375 198.700927734375 8142.244140625 198.85299682617188 6122.70947265625 198.87811279296875 7862.80615234375 198.901123046875 10783.751953125 198.93280029296875 12778.4482421875 198.9608612060547 8776.888671875 198.98898315429688 13954.2236328125 199.0069122314453 7253.2744140625 199.05963134765625 14141.6142578125 199.14157104492188 12289.8759765625 199.22125244140625 6903.6455078125 199.48007202148438 14625.46484375 205.5302276611328 10521.59765625 211.13421630859375 5292.912109375 214.3292999267578 5548.2099609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677620 PEPMASS=263.128479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677620 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677620 SCANS=1004 60.97994613647461 5109.92333984375 67.7866439819336 4492.41552734375 71.32176208496094 7011.5380859375 71.33415222167969 6396.380859375 71.33856964111328 14705.966796875 71.34322357177734 12832.06640625 71.35533905029297 25979.482421875 71.36580657958984 20877.33984375 71.37149810791016 6624.3310546875 71.37985229492188 11241.265625 71.38419342041016 11711.9189453125 71.39063262939453 15700.203125 71.4017105102539 13496.94921875 71.41123962402344 8968.65234375 71.41504669189453 6663.02294921875 71.42047882080078 14037.21875 71.42979431152344 6899.96923828125 71.43995666503906 10199.0419921875 71.44709777832031 6176.52783203125 71.45897674560547 4432.48779296875 71.46508026123047 4792.21435546875 74.15409851074219 4653.828125 74.82201385498047 4844.90087890625 75.85931396484375 4919.89404296875 80.36589050292969 5282.67431640625 85.30012512207031 10466.20703125 85.31611633300781 6620.9306640625 86.08427429199219 4964.07373046875 94.97575378417969 6540.404296875 94.99424743652344 14311.01171875 94.99974060058594 13806.6943359375 95.01285552978516 13363.7080078125 95.02427673339844 8546.9208984375 95.03046417236328 8096.31982421875 95.03680419921875 11771.4306640625 95.04698944091797 9440.3115234375 95.05213165283203 8507.2958984375 95.06643676757812 8352.0185546875 95.07965850830078 9676.0791015625 95.09651947021484 8486.6943359375 95.10308837890625 5643.28759765625 95.12105560302734 5732.2353515625 95.14999389648438 6457.4501953125 95.37496185302734 4498.537109375 97.0120849609375 5314.64453125 99.04557037353516 9439.9833984375 106.62035369873047 5211.68310546875 106.9820556640625 4949.94384765625 117.84258270263672 5447.9306640625 123.045166015625 9047.8056640625 124.88162994384766 4341.55078125 125.51809692382812 4737.96630859375 128.1859588623047 4331.90966796875 131.21788024902344 8414.2294921875 132.63417053222656 5214.4638671875 132.6699676513672 6424.1552734375 132.67947387695312 9988.1455078125 132.71728515625 9858.7197265625 132.72512817382812 11943.1884765625 132.7386016845703 7168.62548828125 132.7528533935547 6269.7666015625 132.76388549804688 7436.8564453125 132.77337646484375 6283.64306640625 132.79051208496094 8324.9326171875 140.00881958007812 4721.966796875 153.09193420410156 12156.546875 166.56488037109375 6393.5439453125 173.42909240722656 5782.845703125 173.53553771972656 6904.40234375 191.1072540283203 11136.4306640625 192.2847137451172 9909.3818359375 198.1692352294922 11393.6875 198.22988891601562 10690.15234375 198.2500762939453 12180.3896484375 198.3076171875 9444.6748046875 198.33091735839844 9192.041015625 198.35427856445312 11259.1806640625 198.38616943359375 8782.6767578125 198.4095458984375 7441.40625 198.4352569580078 8307.1533203125 198.51390075683594 5889.65185546875 198.94271850585938 6242.25732421875 198.96286010742188 4691.427734375 199.74659729003906 9551.638671875 201.12843322753906 76307.5390625 204.1151123046875 6578.6533203125 218.98660278320312 15903.146484375 218.9952392578125 9945.1796875 219.03561401367188 20589.380859375 219.0449676513672 19790.7578125 219.05470275878906 20300.623046875 219.0644989013672 25094.16796875 219.0741424560547 24102.849609375 219.08462524414062 33936.109375 219.0934295654297 26071.705078125 219.1041259765625 28314.658203125 219.1385955810547 4742192.5 219.17269897460938 27418.357421875 219.18223571777344 31063.544921875 219.1918487548828 26877.21484375 219.2019805908203 26540.7421875 219.21156311035156 22846.28125 219.22157287597656 23208.064453125 219.23114013671875 19064.205078125 219.24066162109375 13901.9345703125 219.30043029785156 13621.8603515625 219.3093719482422 9980.271484375 233.1182403564453 27037.3828125 250.51295471191406 5222.66845703125 251.1295928955078 8254.1982421875 260.2556457519531 7372.9326171875 271.1493835449219 13888.205078125 273.6125183105469 6575.34423828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677621 PEPMASS=527.264343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677621 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677621 SCANS=1019 137.6192626953125 4643.62890625 151.3890380859375 5638.07470703125 166.5643310546875 6109.15869140625 173.53646850585938 6039.97021484375 173.73207092285156 5114.99560546875 184.38009643554688 4869.33740234375 187.4297637939453 4808.0595703125 192.2834930419922 10616.62109375 198.16421508789062 6319.60205078125 198.1813201904297 12766.9794921875 198.2156219482422 9633.01953125 198.23846435546875 10633.51171875 198.26278686523438 9313.005859375 198.32357788085938 9974.7353515625 198.34967041015625 8082.6875 198.380859375 11095.513671875 198.4009552001953 7280.7294921875 198.4159698486328 6427.982421875 198.4874725341797 5380.6044921875 198.94143676757812 8229.2841796875 199.74310302734375 9653.9853515625 203.83889770507812 4509.61083984375 205.63548278808594 8961.4189453125 219.13848876953125 124823.28125 228.03273010253906 6340.728515625 235.39418029785156 5355.6435546875 251.32308959960938 5874.3359375 252.2112274169922 6283.51171875 260.25592041015625 9994.888671875 261.7344665527344 5042.8642578125 263.1280822753906 295912.0 271.14825439453125 13684.845703125 273.6116027832031 6458.74951171875 283.863037109375 15619.6259765625 285.3589782714844 5509.6806640625 327.7341613769531 6387.169921875 339.9254455566406 13717.5791015625 341.1955871582031 33397.203125 354.1523742675781 13693.955078125 382.1730651855469 5141.63330078125 421.83941650390625 4917.31005859375 462.683349609375 10864.59765625 470.48370361328125 5696.025390625 482.04083251953125 14586.0771484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677622 PEPMASS=549.246033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677622 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677622 SCANS=1018 142.05291748046875 4104.4453125 142.05722045898438 4288.16455078125 166.56210327148438 6376.55078125 173.5357666015625 7010.97119140625 174.16281127929688 5139.00927734375 192.28369140625 11035.6787109375 198.19662475585938 12337.4736328125 198.2330322265625 9612.259765625 198.2764434814453 13640.9453125 198.29721069335938 6477.5615234375 198.34942626953125 12747.548828125 198.38548278808594 7983.3251953125 198.4136199951172 5599.00048828125 198.430908203125 6760.224609375 198.47396850585938 4852.38525390625 198.48973083496094 5856.32861328125 198.5757293701172 4795.5732421875 198.9431915283203 8509.2236328125 199.7459259033203 11111.96875 205.63340759277344 11384.677734375 210.05076599121094 4227.8525390625 218.131591796875 14958.673828125 219.13914489746094 24061.05859375 260.2561950683594 6734.27783203125 263.1300964355469 17039.259765625 270.0844421386719 5381.71484375 271.1476745605469 14864.1953125 278.60491943359375 5208.705078125 278.6806945800781 5379.35400390625 281.09381103515625 5189.18798828125 281.33740234375 5366.90478515625 281.9240417480469 5415.6640625 283.86431884765625 21402.00390625 285.1097717285156 383882.34375 291.6932373046875 4657.794921875 303.2672119140625 4855.9755859375 327.57305908203125 6297.27685546875 327.761962890625 6749.6796875 327.9053039550781 5874.72119140625 338.108642578125 4874.96630859375 339.9273681640625 11237.6923828125 341.0829162597656 6945.5576171875 341.1445617675781 4368.75048828125 341.1867980957031 33769.31640625 341.23138427734375 6683.2333984375 345.9552917480469 6017.20654296875 354.1537170410156 16343.9326171875 384.4935302734375 7076.697265625 462.676025390625 6554.60693359375 482.04571533203125 12784.13671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677623 PEPMASS=263.128418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677623 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677623 SCANS=984 70.77745819091797 4595.90283203125 71.1280288696289 6644.51123046875 71.13362121582031 9218.65625 71.1376953125 11095.9404296875 71.14551544189453 11652.0615234375 71.14838409423828 13976.4208984375 71.15138244628906 13481.29296875 71.15513610839844 13467.61328125 71.15811920166016 9659.865234375 71.16472625732422 21357.947265625 71.16942596435547 17207.69140625 71.17346954345703 6012.265625 71.18013000488281 13611.4619140625 71.187255859375 13394.3173828125 71.19232177734375 6667.9208984375 71.20537567138672 13588.1484375 71.21915435791016 10580.6328125 71.22285461425781 12330.2724609375 71.22573852539062 7901.5390625 71.23655700683594 8378.5166015625 71.24069213867188 8342.576171875 71.25041198730469 5084.919921875 79.8292236328125 4306.380859375 85.3054428100586 13970.900390625 88.4289779663086 6922.85302734375 90.31044006347656 5862.05078125 94.70003509521484 6987.86083984375 94.70813751220703 7417.62744140625 94.71748352050781 13303.685546875 94.72734832763672 11042.7353515625 94.73318481445312 10313.0478515625 94.7435073852539 15939.015625 94.75006866455078 7980.0615234375 94.76020812988281 6510.6318359375 94.76567077636719 7353.1171875 94.77704620361328 9024.2080078125 94.80509185791016 8214.5078125 94.81128692626953 9362.072265625 94.83158111572266 8624.244140625 94.83780670166016 7549.236328125 94.86469268798828 5247.68310546875 94.88570404052734 5575.37548828125 99.04528045654297 13944.400390625 122.03651428222656 5312.111328125 132.27891540527344 6925.49560546875 132.2928924560547 6382.7880859375 132.30364990234375 8277.6064453125 132.32208251953125 12578.615234375 132.3367462158203 8318.3701171875 132.35397338867188 6394.0693359375 132.36399841308594 5488.82080078125 132.3761749267578 5730.17822265625 132.3900909423828 13783.2822265625 132.43405151367188 7871.52392578125 147.0817413330078 7177.9248046875 149.1582794189453 5128.1982421875 153.09193420410156 13773.029296875 166.57601928710938 7570.1298828125 173.5328369140625 5126.783203125 191.10748291015625 17956.787109375 192.28070068359375 6771.23486328125 193.58094787597656 5544.48388671875 197.6171417236328 10717.380859375 197.6314697265625 10783.4814453125 197.6539306640625 8219.9326171875 197.66429138183594 6504.87744140625 197.71034240722656 13433.546875 197.77378845214844 14536.1923828125 197.79913330078125 8686.908203125 197.8565216064453 10726.9052734375 197.93626403808594 5388.56201171875 198.61878967285156 5601.306640625 198.96490478515625 8382.5791015625 199.77203369140625 7999.04052734375 201.12818908691406 68999.6484375 204.1165771484375 8376.1923828125 207.92477416992188 5243.83984375 219.03533935546875 18568.27734375 219.04464721679688 17655.416015625 219.05499267578125 23024.208984375 219.064453125 21708.662109375 219.0746307373047 30628.287109375 219.08363342285156 24577.5625 219.0943603515625 37697.19140625 219.10348510742188 24704.8671875 219.1386260986328 4940677.5 219.1620635986328 28563.478515625 219.17283630371094 32604.552734375 219.181396484375 24363.26953125 219.1924285888672 39366.49609375 219.2010955810547 23406.11328125 219.21194458007812 29041.447265625 219.22088623046875 20186.517578125 225.42324829101562 5257.4296875 233.1175079345703 27851.240234375 237.67845153808594 6791.888671875 245.11981201171875 6816.6015625 260.276611328125 9399.0205078125 271.14422607421875 12185.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677624 PEPMASS=527.264343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677624 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677624 SCANS=1003 151.25204467773438 4278.10791015625 166.57232666015625 8366.083984375 180.23623657226562 4068.79052734375 192.26498413085938 8037.435546875 197.6175537109375 11271.814453125 197.64553833007812 5714.23681640625 197.66290283203125 10275.970703125 197.6967315673828 10453.341796875 197.79931640625 12874.0185546875 197.82281494140625 6509.9912109375 197.85511779785156 6766.32861328125 197.88095092773438 8485.4697265625 198.964599609375 6411.8818359375 199.77389526367188 10717.2685546875 205.64698791503906 8878.130859375 208.12881469726562 6241.96728515625 219.138671875 32732.740234375 229.0 5368.5380859375 240.02500915527344 5435.87646484375 245.08993530273438 5154.91552734375 260.2724914550781 10206.9541015625 263.1279602050781 71774.296875 271.1185302734375 12058.15625 278.1394348144531 5929.46533203125 279.5179443359375 4474.14794921875 279.5365295410156 4791.60986328125 280.8316650390625 6682.353515625 281.2442626953125 4608.7646484375 283.8631896972656 17873.748046875 287.43408203125 5610.08056640625 326.67987060546875 7805.8935546875 326.7873229980469 6392.99267578125 339.946044921875 10640.3994140625 341.24761962890625 30742.607421875 348.9665222167969 5530.89599609375 354.117919921875 16882.361328125 410.6835632324219 5780.74072265625 413.2989501953125 5387.21435546875 462.7036437988281 10800.40625 475.7323913574219 5200.02880859375 481.988037109375 15792.123046875 518.7223510742188 5805.81396484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677625 PEPMASS=549.245911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677625 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677625 SCANS=1011 141.2788543701172 5074.88134765625 147.45985412597656 4469.85400390625 176.729248046875 5553.18603515625 192.2708282470703 7585.03076171875 197.61181640625 11193.841796875 197.6295928955078 7845.51123046875 197.65103149414062 12888.5703125 197.6725616455078 6277.61376953125 197.7115020751953 9675.5517578125 197.73155212402344 12486.6044921875 197.74961853027344 8060.3720703125 197.77284240722656 10142.287109375 197.81149291992188 8041.05126953125 197.856201171875 10171.099609375 197.93820190429688 7504.00048828125 198.01943969726562 5173.14794921875 198.96307373046875 8126.4970703125 199.77359008789062 8379.3359375 205.65203857421875 8136.79345703125 219.1398468017578 31787.8125 227.51747131347656 5386.0380859375 250.21080017089844 5529.71923828125 260.27471923828125 7849.923828125 263.12811279296875 50858.2109375 271.1322326660156 14608.3408203125 281.06781005859375 5322.30712890625 281.69671630859375 5870.82861328125 283.8625183105469 18625.982421875 285.1099548339844 459770.09375 326.6510314941406 5904.63232421875 326.8257751464844 8398.5712890625 339.06365966796875 5084.4296875 339.95330810546875 11134.6728515625 341.1648254394531 4870.1806640625 341.21630859375 31286.95703125 354.1324768066406 14486.919921875 398.3455505371094 4841.189453125 410.70550537109375 7065.45849609375 448.6990051269531 5100.82861328125 462.7104797363281 9417.3193359375 482.0107421875 10879.0400390625 491.8128356933594 4881.30908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677626 PEPMASS=263.128448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677626 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677626 SCANS=967 66.89879608154297 5016.1611328125 71.03730010986328 5177.05419921875 71.04044342041016 6707.65478515625 71.0541000366211 9447.7333984375 71.05848693847656 12244.0498046875 71.06291198730469 14970.8271484375 71.07099914550781 11633.4443359375 71.08049774169922 18626.349609375 71.08573150634766 7429.63818359375 71.09381103515625 21385.953125 71.09844207763672 8566.5966796875 71.10830688476562 13424.892578125 71.11257934570312 8315.9521484375 71.11460876464844 5437.560546875 71.11810302734375 9967.9013671875 71.12821960449219 12849.3544921875 71.13941955566406 8382.689453125 71.14585876464844 10934.791015625 71.15666198730469 7743.427734375 71.16825866699219 6923.4560546875 71.1817855834961 6645.541015625 71.19168853759766 9007.439453125 84.03516387939453 4773.21484375 85.30096435546875 14035.771484375 87.65119171142578 5880.93310546875 90.16648864746094 4822.59716796875 94.59486389160156 9676.884765625 94.60197448730469 11234.125 94.61457824707031 6963.548828125 94.61972045898438 8458.0654296875 94.6298828125 11512.5849609375 94.6441879272461 10326.77734375 94.64983367919922 12657.828125 94.66050720214844 6255.9150390625 94.66575622558594 7007.06201171875 94.6718978881836 13256.193359375 94.68693542480469 5586.34375 94.69934844970703 8905.1728515625 94.7131576538086 7397.6025390625 94.730712890625 6620.1494140625 94.73511505126953 5132.91748046875 94.73947143554688 7110.53759765625 94.77285766601562 4576.00830078125 96.1215591430664 5436.38134765625 99.72386932373047 4920.2861328125 105.48080444335938 4386.57373046875 121.76487731933594 6034.529296875 127.40491485595703 5045.23388671875 131.2144775390625 8869.1748046875 132.1445770263672 4527.39599609375 132.1556396484375 7547.525390625 132.16726684570312 8500.9462890625 132.18276977539062 9010.814453125 132.19479370117188 6461.33251953125 132.2194061279297 9331.58203125 132.22987365722656 13493.376953125 132.2885284423828 8001.12255859375 132.3343505859375 5332.89208984375 132.37799072265625 6716.193359375 143.21275329589844 5823.37353515625 151.07553100585938 5313.8681640625 151.11160278320312 5333.11669921875 153.09207153320312 10031.9755859375 166.6012725830078 7631.052734375 175.5850830078125 4735.8134765625 179.75015258789062 4244.3330078125 192.2764892578125 6295.52392578125 197.13302612304688 4513.16796875 197.37303161621094 7425.08056640625 197.3936309814453 8676.064453125 197.41842651367188 7898.74169921875 197.4676971435547 7979.27294921875 197.47959899902344 6036.90966796875 197.50015258789062 6938.44970703125 197.5123748779297 8312.44140625 197.53213500976562 9677.8935546875 197.5604248046875 12622.4296875 197.64065551757812 14022.404296875 197.67430114746094 6296.95849609375 197.717529296875 8133.689453125 198.98287963867188 7071.88037109375 199.78746032714844 12682.7841796875 201.12806701660156 35008.3828125 205.67958068847656 8378.923828125 211.23617553710938 5131.76513671875 219.07464599609375 14664.302734375 219.0838623046875 15494.009765625 219.13856506347656 2700655.25 219.1621551513672 13695.9072265625 219.19235229492188 18463.443359375 219.20130920410156 11527.4052734375 233.1171875 12861.0244140625 253.37872314453125 4381.8330078125 260.31427001953125 10287.94921875 271.1412658691406 11496.78125 273.61334228515625 6608.689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677627 PEPMASS=527.26239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677627 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677627 SCANS=995 144.12966918945312 4588.27880859375 176.40087890625 4863.25634765625 184.16041564941406 4460.3095703125 185.3683319091797 4742.765625 186.8413848876953 5448.28466796875 192.23883056640625 7319.14990234375 197.42515563964844 13300.53125 197.46156311035156 13809.544921875 197.501953125 9958.142578125 197.56297302246094 11797.1337890625 197.64183044433594 10609.5234375 197.726806640625 7152.11669921875 198.9824676513672 9147.6083984375 199.78692626953125 10021.6572265625 204.11465454101562 11055.0517578125 205.67190551757812 8057.4658203125 219.1384735107422 345295.78125 260.3020935058594 8831.6123046875 260.922607421875 5732.4951171875 263.1282653808594 1284831.5 271.0850830078125 13064.708984375 283.8633117675781 20365.337890625 306.6278076171875 4975.2109375 326.3012390136719 6890.89208984375 326.46917724609375 5727.91552734375 339.9882507324219 15516.75390625 341.18829345703125 32937.17578125 354.0703125 14309.4462890625 410.6378173828125 7836.6064453125 462.7618103027344 11569.4140625 474.92822265625 10385.5419921875 481.9293212890625 13928.8720703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677628 PEPMASS=549.245972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677628 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677628 SCANS=985 157.45449829101562 5446.3466796875 160.14585876464844 4747.7626953125 165.41067504882812 4769.95068359375 167.86343383789062 5561.556640625 192.26934814453125 6169.73291015625 197.39852905273438 6511.0751953125 197.42311096191406 11587.033203125 197.44871520996094 5318.3935546875 197.45860290527344 6299.90380859375 197.47598266601562 9167.6474609375 197.49412536621094 8717.1923828125 197.5360565185547 8059.427734375 197.5578155517578 4782.458984375 197.5824737548828 11522.3154296875 197.61485290527344 8867.7724609375 197.6634521484375 9672.298828125 199.78895568847656 11955.0947265625 205.67991638183594 7392.60595703125 218.13055419921875 15958.93359375 219.13729858398438 13216.66796875 260.3118896484375 11262.453125 263.12835693359375 16003.4814453125 270.0845947265625 9083.4375 271.13006591796875 13386.26171875 280.995361328125 5614.70849609375 281.3738708496094 6324.19970703125 283.8638000488281 19716.1015625 285.1099853515625 315959.28125 326.4720458984375 5401.5048828125 339.9100036621094 5223.615234375 339.9999084472656 12081.072265625 341.1789855957031 33253.03515625 354.1270751953125 14866.2099609375 422.87542724609375 4878.9462890625 462.7739562988281 11332.98046875 482.007080078125 15130.2548828125 496.6669921875 5160.10546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677629 PEPMASS=263.129303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677629 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677629 SCANS=1087 70.9051742553711 5058.18017578125 71.28118133544922 6032.65087890625 72.07028198242188 8944.052734375 72.07372283935547 8515.43359375 72.07817077636719 6293.4921875 72.0826416015625 13851.4765625 72.0890121459961 19043.91796875 72.10084533691406 8093.0419921875 72.10335540771484 12272.2841796875 72.10728454589844 16221.2509765625 72.11040496826172 12039.201171875 72.12059020996094 12988.255859375 72.12911224365234 10564.0693359375 72.13971710205078 12789.6982421875 72.14641571044922 11204.07421875 72.15437316894531 11776.2802734375 72.15841674804688 8496.140625 72.1626205444336 8587.5068359375 72.17218017578125 10048.703125 72.17707061767578 5721.615234375 72.18968963623047 12347.66796875 72.20750427246094 5568.26171875 85.19558715820312 4685.22900390625 85.2010726928711 15780.876953125 86.87407684326172 4727.69287109375 94.0584716796875 5047.515625 95.96553802490234 9040.0 95.97354125976562 15360.5791015625 95.9788589477539 9928.509765625 95.99227905273438 14118.8095703125 95.99807739257812 7878.212890625 96.01504516601562 6897.96435546875 96.02937316894531 8534.640625 96.06194305419922 6564.076171875 96.07139587402344 6589.21142578125 96.0895004272461 10249.3408203125 96.09883117675781 6839.3720703125 96.1239242553711 6501.67919921875 99.04531860351562 12266.8349609375 100.3311996459961 4775.40771484375 102.07366943359375 4762.45556640625 102.72645568847656 5951.04150390625 104.67979431152344 4726.41650390625 120.55926513671875 5251.5595703125 123.04533386230469 14579.8310546875 127.07601165771484 5626.33544921875 131.2712860107422 8853.3583984375 134.0352020263672 9736.73046875 134.04405212402344 11541.5087890625 134.06520080566406 9015.5986328125 134.08851623535156 7723.4248046875 134.12277221679688 5908.21435546875 134.13465881347656 9679.1884765625 134.18150329589844 7169.59716796875 136.05320739746094 36789.26171875 149.0605010986328 17552.447265625 150.84291076660156 4360.111328125 151.07659912109375 55794.625 153.0923614501953 26591.5625 156.09791564941406 5102.49462890625 156.39028930664062 4496.986328125 157.46673583984375 6388.392578125 166.2184600830078 4542.26806640625 173.60733032226562 5751.42822265625 177.28419494628906 4994.24951171875 190.167236328125 4369.9755859375 191.10772705078125 18429.44140625 192.3625946044922 8096.48828125 198.36158752441406 9405.345703125 198.4456787109375 5234.68408203125 199.13182067871094 13213.990234375 200.2014617919922 6093.29296875 200.21792602539062 11409.83984375 200.2372589111328 10325.45703125 200.25868225097656 10061.75390625 200.28585815429688 9316.3671875 200.32040405273438 13022.7919921875 200.3413543701172 8964.03515625 200.38409423828125 13974.1708984375 200.46942138671875 11446.8564453125 201.12814331054688 12085.830078125 204.11557006835938 37367.6484375 205.1231231689453 13078.9443359375 205.20977783203125 8789.197265625 209.11587524414062 4786.08642578125 218.79087829589844 11105.140625 218.79869079589844 5845.4208984375 218.8401641845703 10239.419921875 218.84791564941406 6104.10595703125 218.888671875 9008.1142578125 218.89691162109375 6350.6142578125 218.90850830078125 10275.431640625 218.91769409179688 10344.7763671875 218.92649841308594 8162.92919921875 218.93777465820312 15222.9287109375 218.9463653564453 10038.439453125 218.9568328857422 10889.7978515625 218.96682739257812 13659.634765625 218.9757537841797 11065.0859375 218.98663330078125 16270.4755859375 218.99575805664062 13995.751953125 219.0059051513672 16144.837890625 219.01522827148438 16608.24609375 219.02615356445312 24550.779296875 219.03334045410156 15726.8232421875 219.0452117919922 23937.388671875 219.0549774169922 26115.68359375 219.06494140625 30511.8515625 219.07406616210938 30313.77734375 219.0843048095703 33916.02734375 219.0938262939453 35686.45703125 219.10366821289062 35557.87890625 219.11154174804688 10570.6162109375 219.13916015625 6011282.5 219.16079711914062 62167.78125 219.1728515625 33640.90234375 219.1822052001953 39688.91015625 219.1921844482422 38615.8359375 219.20144653320312 30423.587890625 219.21173095703125 29777.3203125 219.220947265625 23851.0078125 219.23162841796875 26765.837890625 219.240478515625 19061.310546875 219.25088500976562 19728.646484375 219.26092529296875 19388.451171875 219.2701416015625 14904.6015625 219.2798309326172 13143.9482421875 219.29071044921875 17908.546875 219.29933166503906 11963.44921875 219.3095703125 11433.5341796875 219.31991577148438 12648.5126953125 219.32862854003906 8905.818359375 219.34991455078125 13170.6474609375 223.13465881347656 7669.966796875 233.1182098388672 39399.375 238.64344787597656 5183.6357421875 245.11695861816406 8522.33203125 251.1298065185547 7885.2529296875 259.718017578125 6364.5087890625 271.26043701171875 16720.05078125 273.6084289550781 11842.619140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677630 PEPMASS=527.265625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677630 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677630 SCANS=1095 136.40162658691406 6011.888671875 137.3729705810547 6025.673828125 142.08233642578125 5389.19287109375 146.04896545410156 6239.607421875 149.06028747558594 7170.4306640625 157.4658966064453 7995.56298828125 176.5955352783203 4690.38671875 192.3612823486328 6452.77294921875 198.36410522460938 9212.90234375 199.13092041015625 11986.2431640625 200.22128295898438 3998.231689453125 200.2495574951172 11003.931640625 200.27935791015625 9206.3935546875 200.33839416503906 14493.71875 200.36129760742188 6370.95556640625 200.38050842285156 6575.5673828125 200.4109344482422 10701.4111328125 200.43067932128906 8611.7099609375 200.48330688476562 9244.1806640625 200.49195861816406 8666.3720703125 200.5683135986328 9828.4091796875 200.62826538085938 5942.0 204.11558532714844 41105.84765625 205.21017456054688 6304.69091796875 219.13922119140625 1369754.125 219.17298889160156 8234.95703125 219.18165588378906 6477.93212890625 233.11831665039062 7370.89990234375 240.8026580810547 4660.12255859375 259.71942138671875 9704.23828125 262.9313659667969 10111.62109375 262.94305419921875 13695.0185546875 262.9961853027344 15062.96484375 263.0072326660156 22613.955078125 263.0208435058594 20323.634765625 263.0341796875 21781.8671875 263.046142578125 29237.794921875 263.05950927734375 29477.521484375 263.07269287109375 29870.291015625 263.08447265625 26403.62109375 263.129150390625 4822883.5 263.17559814453125 30231.6953125 263.18829345703125 33183.49609375 263.2015686035156 23931.39453125 263.21368408203125 28679.171875 263.2279357910156 19940.322265625 263.2394104003906 26952.2890625 263.25384521484375 14341.69921875 263.2654113769531 18882.669921875 263.2789306640625 15864.8779296875 263.291748046875 14919.4560546875 263.3046569824219 12203.533203125 263.3180236816406 11398.8046875 263.3296203613281 14521.6552734375 271.2610778808594 14726.763671875 280.2966003417969 5203.92822265625 280.4739685058594 4520.478515625 280.4932556152344 4942.61669921875 283.8642272949219 14532.2060546875 330.9920654296875 6117.59130859375 331.16680908203125 8953.9189453125 331.3099670410156 5847.7919921875 339.2256164550781 10924.9619140625 340.74078369140625 6429.244140625 340.7887878417969 35435.12890625 354.2978515625 14988.3525390625 410.9029846191406 6689.00341796875 482.2445068359375 12306.35546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677631 PEPMASS=549.247864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677631 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677631 SCANS=1092 149.05862426757812 9442.4794921875 157.46600341796875 7935.271484375 160.81329345703125 5796.15576171875 166.2145538330078 7851.974609375 168.4045867919922 4541.0751953125 191.092041015625 18754.61328125 191.11021423339844 22039.037109375 191.12796020507812 20857.4609375 191.14732360839844 11119.4443359375 192.36151123046875 8124.56640625 198.36038208007812 9414.578125 199.12989807128906 7352.29052734375 200.193115234375 7059.97802734375 200.2212677001953 12909.9609375 200.24623107910156 8012.6259765625 200.26023864746094 6394.6591796875 200.27838134765625 13809.2490234375 200.3387908935547 6895.1904296875 200.38607788085938 11215.6533203125 200.42124938964844 9771.0859375 200.4623260498047 10013.8603515625 200.54867553710938 5614.865234375 200.63612365722656 6452.56005859375 205.20297241210938 7383.5419921875 219.13865661621094 54344.2265625 220.1370086669922 5983.736328125 233.89727783203125 4766.42236328125 240.2805633544922 5303.62451171875 259.7084655761719 11772.515625 263.12872314453125 60183.96875 270.0852355957031 8613.8388671875 271.26007080078125 17717.814453125 273.6065368652344 8205.4814453125 279.2247619628906 7319.53173828125 279.47332763671875 5698.78271484375 279.61297607421875 7586.93896484375 283.8597412109375 9667.5947265625 284.54388427734375 5341.95556640625 285.1109924316406 731934.4375 295.9325866699219 4952.8603515625 330.9276428222656 7696.8173828125 331.0871887207031 6613.92333984375 331.2648010253906 5168.98486328125 339.2147521972656 11955.03125 340.79840087890625 36551.89453125 354.2981262207031 17779.806640625 410.8976745605469 7066.875 427.2306823730469 4912.8603515625 482.2389831542969 11023.49609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677632 PEPMASS=263.129639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677632 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677632 SCANS=1108 63.62751388549805 5272.6533203125 66.07129669189453 6968.19677734375 67.62928009033203 4561.27392578125 67.8153076171875 5011.15771484375 72.05492401123047 9297.1162109375 72.05908203125 14708.3740234375 72.06375885009766 9925.7998046875 72.0692138671875 6815.6708984375 72.07453155517578 22393.283203125 72.07820892333984 15504.9580078125 72.08773040771484 15860.1650390625 72.092529296875 15084.314453125 72.09857177734375 8825.8134765625 72.10594940185547 9229.9443359375 72.11344146728516 15979.7783203125 72.1236572265625 10775.8330078125 72.1318588256836 14910.4208984375 72.13993072509766 11623.2568359375 72.1449966430664 6738.25244140625 72.15078735351562 4609.7216796875 72.1527328491211 5078.0693359375 72.15693664550781 6148.31640625 72.16230010986328 6811.58740234375 72.17984771728516 6287.33837890625 85.19287872314453 14808.88671875 95.92833709716797 8567.232421875 95.9515380859375 10503.814453125 95.95674896240234 17970.908203125 95.9649658203125 7228.279296875 95.97111511230469 14143.6181640625 95.98966979980469 6042.177734375 95.99422454833984 8140.97314453125 96.01144409179688 12306.4267578125 96.03975677490234 11797.349609375 96.05120849609375 7371.3037109375 96.06828308105469 8482.001953125 96.07797241210938 4629.29833984375 96.18280029296875 4967.7822265625 99.04560852050781 9766.033203125 100.11297607421875 4291.03076171875 102.7261734008789 5796.74365234375 108.81134033203125 5421.458984375 115.54315948486328 4795.599609375 123.04548645019531 10863.546875 131.27163696289062 6471.115234375 134.01205444335938 10520.1708984375 134.0259246826172 10459.53125 134.03738403320312 7797.2197265625 134.0565948486328 10017.169921875 134.0720672607422 7762.603515625 134.08242797851562 6940.689453125 134.10443115234375 6789.427734375 134.1138458251953 5683.7490234375 134.1509246826172 6160.22265625 136.0531768798828 28099.875 137.37045288085938 7893.82763671875 149.06069946289062 14667.9736328125 151.07688903808594 43142.625 153.09242248535156 23250.466796875 158.04833984375 4992.04443359375 163.23085021972656 4280.60546875 191.10768127441406 10752.7978515625 192.36192321777344 8414.626953125 198.36648559570312 6752.5 199.13063049316406 11205.5615234375 200.16693115234375 7070.8466796875 200.1934051513672 14302.810546875 200.24636840820312 8986.259765625 200.2779541015625 14986.373046875 200.3389434814453 11659.951171875 200.3561248779297 10443.0068359375 200.38963317871094 5812.3349609375 200.43150329589844 6227.169921875 200.52159118652344 5299.90771484375 201.1278839111328 11709.0380859375 204.11598205566406 32184.0 205.1253662109375 12440.9716796875 205.20724487304688 6788.197265625 211.10617065429688 7916.72998046875 218.94793701171875 15449.1025390625 218.96728515625 10868.9052734375 218.97462463378906 7215.56298828125 218.9962921142578 13282.4267578125 219.00567626953125 12744.2734375 219.01551818847656 13085.3212890625 219.02529907226562 14696.685546875 219.03555297851562 18579.0390625 219.044921875 17506.60546875 219.05484008789062 19869.921875 219.06459045410156 21608.85546875 219.07456970214844 25163.400390625 219.08399963378906 25937.65234375 219.0943603515625 34154.19140625 219.10284423828125 24582.01953125 219.1392822265625 4990790.5 219.1721649169922 25531.81640625 219.18228149414062 30321.1796875 219.19180297851562 27681.1484375 219.20188903808594 27084.02734375 219.2115936279297 23830.53515625 219.22132873535156 20518.986328125 219.23126220703125 20072.818359375 219.24087524414062 16381.9697265625 219.25048828125 14059.0380859375 219.26095581054688 15845.626953125 219.27047729492188 13110.5546875 219.27996826171875 10953.33984375 219.30047607421875 13201.6552734375 219.30897521972656 8522.7705078125 219.359619140625 10080.5 219.36631774902344 5291.41552734375 219.37911987304688 9388.943359375 219.3859405517578 5589.58154296875 233.118408203125 28540.818359375 235.20538330078125 5277.64404296875 240.28546142578125 7875.21484375 240.78102111816406 5104.70361328125 245.11642456054688 7994.08349609375 259.71502685546875 10720.501953125 263.1229553222656 7684.09375 271.2589111328125 15219.111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677633 PEPMASS=527.266357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677633 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677633 SCANS=1100 149.0612335205078 13476.6865234375 169.01638793945312 5085.0224609375 173.3558807373047 6358.4677734375 180.61233520507812 4894.8388671875 198.36642456054688 8279.6328125 199.12875366210938 11271.796875 200.1634979248047 13302.138671875 200.17953491210938 10700.7275390625 200.24961853027344 13601.6201171875 200.3257598876953 9006.0 200.36892700195312 7855.888671875 200.39305114746094 7347.4736328125 200.40762329101562 8292.4091796875 200.4319610595703 8618.7431640625 204.1160125732422 40949.2734375 205.20693969726562 7339.3564453125 219.139404296875 1273431.375 233.11904907226562 8864.6875 259.7183837890625 12477.6025390625 262.99530029296875 14595.2685546875 263.00811767578125 16914.58984375 263.02032470703125 23134.65625 263.03436279296875 19079.64453125 263.04632568359375 26578.09375 263.0593566894531 28631.337890625 263.0723876953125 28701.642578125 263.0848388671875 24105.783203125 263.1293029785156 4594495.5 263.17559814453125 25783.771484375 263.18841552734375 29241.501953125 263.20135498046875 25982.35546875 263.2139587402344 25746.44921875 263.2274475097656 20285.68359375 263.2395324707031 22646.767578125 263.2535705566406 14799.1904296875 263.2658386230469 15550.7099609375 263.2784423828125 16418.158203125 271.268310546875 5727.45703125 271.2909240722656 7140.48974609375 279.4098205566406 7514.3505859375 281.2738342285156 5759.96826171875 283.8641357421875 14879.884765625 318.8610534667969 5504.94384765625 331.0119323730469 5872.87158203125 331.0412292480469 7131.3056640625 331.219970703125 5976.255859375 339.22344970703125 14369.1005859375 340.74310302734375 6872.34521484375 340.798095703125 30720.595703125 340.8442687988281 8553.595703125 353.7618408203125 10420.205078125 354.3017883300781 7713.7255859375 481.5302734375 7344.033203125 482.68914794921875 6107.61083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677634 PEPMASS=549.247925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677634 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677634 SCANS=1116 144.02330017089844 5777.31689453125 147.79412841796875 5036.19482421875 150.02908325195312 4421.30517578125 161.19180297851562 5462.34228515625 166.22088623046875 5679.0361328125 173.60691833496094 5263.4931640625 184.8196563720703 5335.69873046875 192.36087036132812 8884.52734375 198.3689422607422 9166.408203125 199.12831115722656 8886.8564453125 200.1854705810547 13097.990234375 200.2012481689453 6501.96484375 200.26983642578125 14654.7626953125 200.3330078125 6766.74560546875 200.36326599121094 10846.3212890625 200.38755798339844 9654.2080078125 200.41943359375 5234.5400390625 200.44873046875 11028.7333984375 205.2096405029297 8533.017578125 259.7174377441406 10652.08984375 263.1292419433594 7757.25390625 271.26025390625 14731.2919921875 271.5301818847656 4854.34716796875 279.1358642578125 6879.607421875 279.15203857421875 6137.22119140625 280.6367492675781 8483.3818359375 283.8639221191406 17883.986328125 285.11090087890625 81863.515625 330.8775634765625 7141.294921875 331.0345458984375 8254.26953125 331.2475891113281 7519.7646484375 331.4372863769531 5618.51513671875 339.224609375 13469.66796875 340.7406005859375 33777.34375 340.85205078125 7516.603515625 354.2994384765625 19079.626953125 384.71295166015625 7217.87548828125 410.9019775390625 7308.21044921875 461.7173156738281 7181.5556640625 470.01666259765625 5578.669921875 475.0126647949219 8443.0625 482.23504638671875 14464.365234375 508.2869567871094 5134.3232421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677635 PEPMASS=263.129578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677635 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677635 SCANS=1114 60.45744323730469 5062.10400390625 72.07279205322266 10139.79296875 72.07643127441406 11280.724609375 72.08100891113281 7520.8662109375 72.08995819091797 19783.232421875 72.09474182128906 21888.724609375 72.09978485107422 8825.91796875 72.10387420654297 16581.95703125 72.10842895507812 8089.94287109375 72.11339569091797 10473.8388671875 72.1202163696289 4332.3837890625 72.12358093261719 8893.208984375 72.13085174560547 16333.4912109375 72.13599395751953 8613.1748046875 72.13824462890625 8751.916015625 72.14495849609375 6675.7734375 72.14768981933594 7463.38623046875 72.15620422363281 8347.3525390625 72.15989685058594 6473.47802734375 72.16354370117188 9814.91015625 72.17444610595703 4992.59228515625 72.17740631103516 6077.2626953125 72.18156433105469 12767.875 72.19913482666016 8028.32763671875 85.19158172607422 6846.2177734375 85.19771575927734 15078.9794921875 92.71097564697266 4635.3544921875 95.9440689086914 5360.22802734375 95.94880676269531 6861.44091796875 95.97701263427734 14699.849609375 95.98357391357422 11587.599609375 95.99248504638672 7660.1416015625 96.00151062011719 7124.35400390625 96.01646423339844 7537.8740234375 96.0220947265625 5069.77294921875 96.0316162109375 10292.8857421875 96.04622650146484 6606.93310546875 96.05069732666016 8285.2978515625 96.0558853149414 6363.2119140625 96.06596374511719 5967.53466796875 96.07804870605469 7283.3603515625 96.0835952758789 8719.734375 96.10636138916016 7272.02490234375 96.11128234863281 5521.7744140625 96.13445281982422 4733.67041015625 99.04540252685547 17821.1953125 115.2510757446289 4902.51123046875 119.0525131225586 4735.75341796875 123.04537200927734 12566.8251953125 131.27146911621094 6613.6142578125 134.03756713867188 8348.9189453125 134.04965209960938 14411.4443359375 134.0676727294922 4783.0439453125 134.08023071289062 7472.78955078125 134.0960235595703 12316.3955078125 134.10968017578125 7371.62158203125 134.13084411621094 6979.56201171875 134.1383514404297 5714.044921875 134.16146850585938 8240.7451171875 134.17250061035156 7509.65625 134.1952667236328 6229.3994140625 134.2071533203125 7434.9375 136.05316162109375 34049.05078125 137.3720703125 7171.08447265625 148.17662048339844 5126.91455078125 149.06094360351562 16270.2353515625 151.0767822265625 53869.50390625 153.09246826171875 26623.9609375 156.00453186035156 5775.330078125 157.4656524658203 10044.3359375 174.84640502929688 5413.41796875 189.81394958496094 4685.34765625 190.32806396484375 4192.8212890625 191.10765075683594 10923.4462890625 192.36160278320312 9232.88671875 198.36862182617188 8797.6259765625 199.13247680664062 12200.001953125 200.22581481933594 13554.27734375 200.24400329589844 7770.63720703125 200.31105041503906 16798.029296875 200.37489318847656 6107.87255859375 200.38711547851562 4985.2705078125 200.40863037109375 7682.572265625 200.42982482910156 7510.09619140625 200.4594268798828 6896.2548828125 200.4949188232422 10281.2197265625 201.12945556640625 13516.228515625 204.11573791503906 29272.798828125 205.12442016601562 11836.35546875 218.88890075683594 12012.7900390625 218.93731689453125 8627.658203125 218.9462890625 7648.92626953125 218.95767211914062 12476.5693359375 218.97665405273438 11869.2783203125 218.98658752441406 12504.9677734375 218.99496459960938 9922.029296875 219.00645446777344 16075.2431640625 219.0143585205078 11858.009765625 219.02618408203125 21586.86328125 219.03392028808594 14456.25 219.0452423095703 20105.15234375 219.05517578125 23345.486328125 219.0646514892578 24823.248046875 219.07394409179688 22750.01953125 219.08433532714844 30229.095703125 219.09410095214844 32612.97265625 219.1036834716797 29564.7109375 219.13931274414062 5245502.0 219.17259216308594 20243.6796875 219.1821746826172 30970.416015625 219.1920623779297 31094.3984375 219.20172119140625 27604.904296875 219.2119598388672 27736.412109375 219.22059631347656 19728.27734375 219.2308807373047 18389.3203125 219.2415008544922 20078.189453125 219.24948120117188 12983.2900390625 219.26121520996094 18170.90625 219.2696533203125 12181.30859375 219.28077697753906 14366.70703125 219.28903198242188 9567.98046875 219.31021118164062 12159.3125 219.31874084472656 8396.802734375 219.3297882080078 9972.7255859375 219.3386688232422 7677.09375 219.35914611816406 9483.1611328125 219.3684844970703 7823.5205078125 226.2536163330078 4918.6123046875 233.11895751953125 39485.29296875 240.871337890625 4712.9365234375 246.22943115234375 5359.09521484375 251.1272430419922 10347.869140625 259.71954345703125 8997.0517578125 271.2610778808594 13946.91015625 273.61083984375 7992.43359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677636 PEPMASS=527.266357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677636 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677636 SCANS=1115 137.3750457763672 5808.53515625 139.73194885253906 5043.41015625 166.2247314453125 6773.91357421875 191.06846618652344 6311.83544921875 191.1007843017578 15170.4921875 191.11192321777344 14918.5966796875 191.12355041503906 12417.544921875 191.13279724121094 13350.6875 192.35995483398438 9179.126953125 197.5675048828125 7052.73828125 199.13282775878906 9108.283203125 200.2191619873047 5583.63330078125 200.26611328125 5536.59521484375 200.3046112060547 8699.294921875 200.33030700683594 6888.70654296875 200.35269165039062 15849.759765625 200.3743133544922 7402.22314453125 200.41653442382812 8160.05712890625 200.4625244140625 5183.7958984375 200.49037170410156 7743.0986328125 200.63021850585938 5261.7060546875 205.21536254882812 7862.8466796875 212.43934631347656 5000.47314453125 219.13916015625 87432.109375 255.1120147705078 6339.60498046875 259.72528076171875 12529.9736328125 263.12933349609375 334808.75 264.1225280761719 6915.5732421875 271.2597351074219 15392.8173828125 278.3541259765625 5138.529296875 278.6866455078125 4517.50927734375 280.280029296875 6976.27734375 280.345947265625 9028.6162109375 283.8629150390625 15730.3671875 331.1867980957031 5084.29296875 331.2462463378906 7338.3662109375 331.3032531738281 6029.04345703125 339.2330017089844 11153.439453125 340.7948303222656 32799.796875 340.90582275390625 5594.93310546875 354.29754638671875 18782.54296875 386.2710266113281 6119.34423828125 406.6736145019531 5877.43798828125 475.0256652832031 7607.13916015625 482.23797607421875 11172.35546875 503.2658996582031 4688.17626953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677637 PEPMASS=549.24823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Gamma_CECH_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Gamma_CECH [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O INCHI=InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) INCHIAUX=VMJQLPNCUPGMNQ-UHFFFAOYSA-N PUBMED=133098.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677637 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677637 SCANS=1106 141.51641845703125 5067.796875 155.79437255859375 5262.36083984375 157.46592712402344 7253.70703125 166.21994018554688 7651.1005859375 171.4461212158203 4596.01904296875 173.6071319580078 7008.10986328125 178.06809997558594 4558.96728515625 192.36245727539062 8080.45458984375 195.12423706054688 4413.19189453125 199.13136291503906 12135.2109375 200.2073974609375 9275.4189453125 200.2534942626953 11304.423828125 200.30038452148438 13168.8564453125 200.3315887451172 6546.787109375 200.3909149169922 11574.73046875 200.42218017578125 10584.9736328125 200.45040893554688 10414.28125 200.4798126220703 6146.36328125 200.50308227539062 8035.16845703125 205.2094268798828 8595.3193359375 219.138916015625 45303.7578125 259.7206726074219 8283.111328125 263.12939453125 84502.71875 270.08612060546875 8710.4755859375 271.2606506347656 12893.8388671875 280.6994934082031 5145.59814453125 283.8605041503906 15958.4580078125 285.1111145019531 795498.375 292.1407165527344 4483.45068359375 330.936279296875 6087.96044921875 331.1119384765625 6856.79833984375 331.19500732421875 6982.7666015625 331.289306640625 6524.541015625 339.2286071777344 10878.9248046875 340.7667236328125 5789.4345703125 340.8205261230469 35796.1640625 340.8699035644531 5029.6494140625 340.88238525390625 5217.76513671875 354.2982482910156 15866.4111328125 384.6434631347656 6405.875 410.90338134765625 6860.744140625 418.2729187011719 5821.9677734375 482.2373962402344 12543.103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677638 PEPMASS=211.087234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Harmine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Harmine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=5280953.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677638 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677638 SCANS=712 55.06618881225586 6160.076171875 55.06879806518555 9114.6953125 55.07166290283203 11645.076171875 55.08074188232422 20887.646484375 55.08295822143555 26498.810546875 55.08800506591797 17287.3359375 55.091121673583984 19959.103515625 55.094398498535156 40245.0390625 55.09893035888672 24170.9765625 55.101295471191406 9142.3310546875 55.103946685791016 20359.1484375 55.110530853271484 21689.1796875 55.11301040649414 27361.0 55.11701583862305 21526.068359375 55.1207275390625 12563.7392578125 55.12336349487305 9871.2021484375 55.12595748901367 11483.6484375 55.12944412231445 17582.76171875 55.13679122924805 17928.201171875 55.142478942871094 4935.16845703125 55.14488220214844 7861.8447265625 55.14879608154297 17957.595703125 55.1567268371582 12057.640625 55.16149139404297 17260.416015625 55.16437911987305 6071.39990234375 55.168556213378906 9013.138671875 55.17333984375 12334.2880859375 55.17970657348633 7339.79345703125 55.18328094482422 5130.57080078125 55.18573760986328 9802.3984375 55.19747543334961 5885.591796875 55.21577835083008 4778.90380859375 68.47533416748047 4893.666015625 70.6488037109375 5292.3681640625 70.74330139160156 10123.091796875 70.74620056152344 14615.7822265625 70.75243377685547 7769.47314453125 70.7621841430664 25538.400390625 70.7696304321289 16412.67578125 70.77587127685547 10169.2373046875 70.77952575683594 8255.9189453125 70.7858657836914 15292.8330078125 70.78987121582031 10187.162109375 70.79537963867188 16429.923828125 70.80071258544922 9461.326171875 70.80799865722656 9958.044921875 70.81134796142578 6929.74462890625 70.81897735595703 7243.4541015625 70.8251724243164 15107.53515625 70.83666229248047 7881.7373046875 70.8425521850586 12968.5029296875 70.85049438476562 7155.56201171875 70.8528823852539 6958.85595703125 70.85992431640625 8089.5693359375 70.86332702636719 6532.869140625 70.87701416015625 6091.048828125 71.3021240234375 4506.1904296875 71.52189636230469 4558.36474609375 85.21540832519531 4573.21240234375 85.22740936279297 5027.47802734375 85.28648376464844 13303.146484375 85.30020141601562 9003.970703125 89.97123718261719 4585.892578125 94.17961120605469 9828.9365234375 94.18731689453125 5113.61376953125 94.20975494384766 14548.9794921875 94.22470092773438 9593.28125 94.23247528076172 8321.0341796875 94.2410888671875 10151.1162109375 94.24635314941406 9171.7001953125 94.25426483154297 9537.126953125 94.26358032226562 7015.5615234375 94.27543640136719 6627.4521484375 94.27919006347656 6387.38671875 94.29170989990234 10052.37109375 94.30133819580078 9065.689453125 94.31755065917969 5991.69287109375 94.32086944580078 5363.27734375 94.32755279541016 7642.22802734375 94.35533142089844 6855.4951171875 131.57191467285156 11034.9052734375 131.59521484375 8329.5166015625 131.6148681640625 12709.8544921875 131.64532470703125 6870.9736328125 131.66505432128906 9587.669921875 131.69224548339844 7534.46630859375 131.71090698242188 6359.74951171875 131.7229461669922 6973.88525390625 141.30458068847656 6356.3125 142.62709045410156 5739.29833984375 157.33688354492188 7112.22216796875 166.6458740234375 7412.9814453125 173.45916748046875 4972.5869140625 190.6630401611328 5061.4873046875 192.17601013183594 5214.41796875 192.20774841308594 8053.91015625 192.23623657226562 5429.15625 195.9844970703125 10894.1044921875 195.99163818359375 8047.29736328125 196.0175323486328 15948.291015625 196.02548217773438 14268.7158203125 196.03359985351562 13825.251953125 196.0636444091797 2616577.25 196.0914764404297 9601.736328125 196.10873413085938 17159.765625 196.1165008544922 12321.12109375 196.141845703125 9998.9912109375 196.14865112304688 5671.6904296875 196.52423095703125 11858.6240234375 196.54086303710938 8439.4677734375 196.55557250976562 7968.77685546875 196.6015167236328 15082.4619140625 196.66220092773438 12708.05078125 196.69700622558594 12344.1005859375 196.77684020996094 10821.51171875 196.81980895996094 4851.30859375 198.22987365722656 5111.19287109375 198.87440490722656 4684.36279296875 199.0334930419922 8388.76953125 199.8427734375 10767.4990234375 205.73345947265625 7556.08984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677639 PEPMASS=211.087051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Harmine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Harmine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=5280953.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677639 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677639 SCANS=714 53.562503814697266 5021.44384765625 55.139183044433594 13657.8251953125 55.14244842529297 11082.099609375 55.147499084472656 6372.50537109375 55.151126861572266 28763.3359375 55.153831481933594 25394.189453125 55.159912109375 7448.35302734375 55.16255187988281 28637.001953125 55.164913177490234 33723.45703125 55.16860580444336 23137.658203125 55.17110061645508 21213.98828125 55.17330551147461 14519.1806640625 55.17618179321289 11352.5654296875 55.18006896972656 23676.775390625 55.18321990966797 30646.271484375 55.18622970581055 12867.611328125 55.18795394897461 14892.4501953125 55.19263458251953 7210.59912109375 55.194786071777344 17143.21875 55.20029067993164 7997.82861328125 55.2036247253418 5318.7099609375 55.207759857177734 14385.0009765625 55.213592529296875 9405.2138671875 55.21547317504883 6622.4599609375 55.21952819824219 17779.78515625 55.221519470214844 14882.8466796875 55.22575759887695 8741.1201171875 55.231719970703125 16702.548828125 55.24357986450195 12332.1484375 55.2552604675293 6453.33935546875 55.257415771484375 5473.6533203125 55.26713943481445 4044.211669921875 55.281185150146484 4749.24267578125 60.52499771118164 5400.96484375 61.22768783569336 4413.57177734375 64.32041931152344 4779.7734375 66.46400451660156 5058.9775390625 66.50694274902344 5198.38037109375 70.82047271728516 7706.6845703125 70.83405303955078 13598.4384765625 70.83707427978516 15973.759765625 70.8453140258789 7118.1298828125 70.85016632080078 12861.087890625 70.8536376953125 27609.869140625 70.85808563232422 9066.0908203125 70.86355590820312 14271.9345703125 70.87551879882812 17526.90234375 70.87928771972656 13262.0380859375 70.886962890625 11101.845703125 70.89656829833984 6224.72314453125 70.89907836914062 7570.30029296875 70.90567016601562 7925.197265625 70.9095687866211 7867.5224609375 70.9159927368164 14838.1318359375 70.927001953125 10165.884765625 70.9339370727539 9515.90625 70.95012664794922 7914.072265625 70.95259857177734 6282.85888671875 70.96586608886719 10168.0849609375 70.96994018554688 6150.95751953125 71.6939468383789 5758.8837890625 79.55461883544922 5498.5498046875 79.66779327392578 6345.73046875 85.25557708740234 5794.64453125 85.26936340332031 4659.9423828125 85.27212524414062 4271.19287109375 85.2795639038086 7344.07470703125 85.28572082519531 8858.08984375 85.2988510131836 5844.1015625 85.30677032470703 5738.642578125 86.2624282836914 6130.06884765625 94.30201721191406 6843.244140625 94.30940246582031 7873.2734375 94.32698059082031 20463.673828125 94.34121704101562 9006.3369140625 94.34705352783203 7209.4482421875 94.35304260253906 12823.2578125 94.3603286743164 13268.8564453125 94.36567687988281 6925.48779296875 94.37837219238281 5517.33203125 94.38646697998047 5017.72509765625 94.39525604248047 5394.54443359375 94.40242767333984 5487.1455078125 94.41236877441406 9300.6591796875 94.42220306396484 8609.8359375 94.43871307373047 8765.43359375 94.44821166992188 9902.546875 94.4762954711914 6744.2353515625 103.50460052490234 6295.06982421875 107.88167572021484 4046.84765625 131.1665802001953 6010.56689453125 131.7242889404297 5454.68603515625 131.7353973388672 8835.15234375 131.7471466064453 4548.1103515625 131.7681121826172 10071.7275390625 131.7786407470703 10801.001953125 131.790771484375 7163.00146484375 131.820556640625 5161.63623046875 131.83322143554688 8129.427734375 131.87757873535156 9915.619140625 131.92108154296875 5650.70263671875 152.77699279785156 5441.96826171875 179.10836791992188 5239.30322265625 192.20782470703125 9055.0849609375 196.01788330078125 9426.1767578125 196.0235595703125 4831.95751953125 196.0636749267578 1241201.5 196.77297973632812 12258.005859375 196.78985595703125 13210.6220703125 196.8280487060547 15141.4970703125 196.8490447998047 13717.943359375 196.86598205566406 8672.7392578125 196.90695190429688 7436.94140625 196.95217895507812 10010.0693359375 196.98818969726562 6679.37255859375 197.00772094726562 8756.1064453125 197.02859497070312 10147.7001953125 197.10818481445312 6330.9150390625 199.0308074951172 9418.4287109375 199.8411865234375 12077.8740234375 205.7225799560547 6116.70947265625 207.8275146484375 5152.1357421875 221.19601440429688 5458.8701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677640 PEPMASS=211.088089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Harmine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Harmine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=5280953.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677640 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677640 SCANS=762 56.426719665527344 5521.2734375 56.42961502075195 7385.845703125 56.435447692871094 6199.64306640625 56.43804931640625 18413.92578125 56.44209671020508 17285.833984375 56.444522857666016 16081.05859375 56.45024108886719 31475.775390625 56.45499038696289 21036.041015625 56.45851135253906 19094.337890625 56.46220397949219 20805.388671875 56.46513748168945 13913.548828125 56.466819763183594 14946.8896484375 56.46928024291992 14599.2265625 56.471920013427734 24343.4140625 56.47542190551758 19613.591796875 56.47995376586914 23365.03515625 56.48539352416992 7893.8603515625 56.48883819580078 8859.244140625 56.493858337402344 16793.4765625 56.49678421020508 7302.98974609375 56.50022506713867 19232.09765625 56.50727462768555 16129.9423828125 56.51249694824219 12970.791015625 56.514610290527344 9562.0087890625 56.51971435546875 17354.255859375 56.52425765991211 10089.3408203125 56.52716827392578 10381.82421875 56.53190612792969 11409.390625 56.53502655029297 7561.08740234375 56.542667388916016 5663.10888671875 56.54436492919922 8966.0458984375 56.55670166015625 9149.798828125 60.70869064331055 5062.517578125 61.80434036254883 4882.26904296875 66.91710662841797 4394.6318359375 72.48429870605469 8061.09521484375 72.48776245117188 7630.17578125 72.49342346191406 11852.8251953125 72.50277709960938 12313.6884765625 72.5052490234375 13963.052734375 72.5111312866211 17384.232421875 72.51469421386719 15579.5625 72.5211410522461 13511.9736328125 72.53363800048828 15850.0986328125 72.54562377929688 16881.765625 72.5541000366211 5270.2314453125 72.5649185180664 9518.59765625 72.5698471069336 11293.7568359375 72.5779037475586 13351.4013671875 72.58667755126953 7815.04443359375 72.59593200683594 13161.15234375 72.60346984863281 8939.087890625 72.61442565917969 10738.84765625 72.62255096435547 6320.18212890625 81.3642807006836 4735.83740234375 82.51813507080078 4552.80908203125 82.67613220214844 4683.5146484375 84.28138732910156 4205.79052734375 85.13288116455078 5231.37158203125 85.13848876953125 11311.4833984375 85.1522445678711 5994.80224609375 95.25672149658203 6253.81689453125 96.50473022460938 4907.2001953125 96.51081848144531 6468.3037109375 96.51850891113281 5383.14697265625 96.52323150634766 7457.64599609375 96.53179931640625 13332.826171875 96.53730773925781 10437.9345703125 96.5501480102539 11272.1875 96.56179809570312 10466.1201171875 96.58146667480469 11614.7802734375 96.59815979003906 5634.44091796875 96.60682678222656 7996.6396484375 96.62760162353516 4950.1875 96.63539123535156 10909.0771484375 96.64807891845703 7558.568359375 96.65531158447266 5812.373046875 96.66258239746094 8398.4970703125 98.2607421875 4842.84814453125 105.96690368652344 5673.48876953125 131.27142333984375 9062.8701171875 134.4912567138672 4569.42333984375 134.80032348632812 4553.416015625 134.80941772460938 6146.046875 134.82322692871094 8371.783203125 134.84275817871094 7792.01513671875 134.87564086914062 9699.0830078125 134.88795471191406 7992.10693359375 134.89935302734375 7228.12109375 134.91488647460938 7640.17333984375 134.92491149902344 8301.7001953125 134.9387969970703 8087.81298828125 134.9733123779297 5724.0029296875 134.9842071533203 6952.92138671875 137.3496551513672 6955.80517578125 157.4657440185547 9078.96875 182.2500762939453 4413.98828125 189.70384216308594 4614.806640625 192.36180114746094 9865.5478515625 195.976806640625 7224.41162109375 195.99124145507812 5999.98046875 196.00193786621094 16830.712890625 196.0167999267578 9172.73828125 196.0265350341797 16036.130859375 196.06442260742188 2464743.0 196.09336853027344 15319.353515625 196.10899353027344 13514.677734375 196.11671447753906 10440.2021484375 196.13430786132812 11821.3203125 196.1676483154297 7417.9033203125 199.05140686035156 10862.7900390625 201.37820434570312 10092.2763671875 201.39306640625 11009.369140625 201.41390991210938 7487.0869140625 201.43125915527344 8554.4052734375 201.4720916748047 11114.5107421875 201.4957275390625 9032.890625 201.5165557861328 10415.4267578125 201.56448364257812 10750.255859375 201.59434509277344 5087.306640625 201.65040588378906 10142.8935546875 201.72900390625 6696.83642578125 205.17674255371094 8986.65625 212.45391845703125 5245.76123046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677641 PEPMASS=211.088089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Harmine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Harmine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=5280953.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677641 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677641 SCANS=769 56.45448684692383 12027.46875 56.4571647644043 13106.43359375 56.46316909790039 13350.501953125 56.467079162597656 28813.3515625 56.468955993652344 26228.873046875 56.475955963134766 11975.849609375 56.48015594482422 33174.15625 56.48454284667969 8502.2626953125 56.487754821777344 14356.873046875 56.49323272705078 22101.7265625 56.499916076660156 16505.005859375 56.5019645690918 17723.88671875 56.505210876464844 13106.279296875 56.510597229003906 23925.765625 56.516204833984375 16411.169921875 56.51852798461914 15046.380859375 56.52349853515625 14493.0400390625 56.52836990356445 11891.220703125 56.53071212768555 10300.4482421875 56.536949157714844 7993.18359375 56.540584564208984 9859.6591796875 56.546974182128906 10231.0126953125 56.5491828918457 12722.4580078125 56.55286407470703 5884.3662109375 56.55499267578125 7572.71044921875 56.55956268310547 12796.6416015625 56.57158660888672 10440.806640625 56.57427978515625 8134.0830078125 56.57682800292969 4688.36865234375 56.586151123046875 6000.0498046875 56.59502410888672 5109.0537109375 68.45689392089844 5245.93994140625 71.23734283447266 4765.24853515625 72.0704116821289 5605.90283203125 72.50768280029297 6618.69970703125 72.52549743652344 18645.90234375 72.52912902832031 8387.7333984375 72.53738403320312 9563.9716796875 72.54401397705078 23458.25 72.55149841308594 8573.919921875 72.55548858642578 5522.76806640625 72.5628662109375 7062.705078125 72.57151794433594 10695.5712890625 72.58130645751953 19748.10546875 72.59119415283203 6792.68505859375 72.59784698486328 9477.2978515625 72.59994506835938 9077.4345703125 72.6083755493164 8971.513671875 72.61454772949219 13728.4033203125 72.61874389648438 10151.0947265625 72.6270523071289 7575.8759765625 72.63264465332031 8640.2353515625 72.63719177246094 8867.51171875 72.65483856201172 5499.2919921875 72.66285705566406 5115.42138671875 72.6652603149414 4846.08056640625 85.13507080078125 6401.671875 85.1409912109375 14864.9677734375 86.57129669189453 4966.18798828125 90.84178161621094 4664.5849609375 94.23493194580078 6169.95556640625 94.7044448852539 4741.21533203125 96.54671478271484 7829.80615234375 96.55229187011719 6984.66943359375 96.57963562011719 18054.17578125 96.59356689453125 5100.62646484375 96.61359405517578 8421.8017578125 96.6319351196289 17185.046875 96.64601135253906 4561.056640625 96.66161346435547 10391.9384765625 96.68342590332031 10228.060546875 96.69111633300781 6720.96337890625 96.71222686767578 8622.921875 96.73904418945312 5391.3544921875 99.86115264892578 5364.70458984375 118.7879638671875 5458.0380859375 125.71427154541016 4808.57958984375 127.80836486816406 4758.67138671875 128.80996704101562 5060.41650390625 134.87985229492188 9198.884765625 134.88577270507812 12091.005859375 134.92872619628906 10046.6142578125 134.9678955078125 9801.3974609375 135.0004425048828 8559.39453125 135.04039001464844 4367.92919921875 135.04827880859375 6847.94921875 136.10211181640625 4054.08056640625 137.3560028076172 5154.8017578125 137.3621063232422 4864.3251953125 139.640869140625 4481.98779296875 148.75189208984375 4862.0146484375 158.11546325683594 5171.13916015625 165.99935913085938 4551.7001953125 166.19908142089844 7541.27734375 166.56369018554688 5961.56201171875 188.86666870117188 6016.52294921875 192.35963439941406 6478.27001953125 195.95997619628906 9611.70703125 195.9677734375 6432.27978515625 195.98428344726562 6720.705078125 195.99197387695312 7566.0302734375 196.00213623046875 13650.7822265625 196.01853942871094 17109.548828125 196.03421020507812 15119.8408203125 196.06443786621094 2595796.75 196.0931854248047 13759.5673828125 196.10079956054688 13218.830078125 196.1178436279297 16889.8984375 196.13333129882812 8661.9326171875 196.14129638671875 7373.9482421875 196.15066528320312 8100.52294921875 198.28822326660156 9055.9541015625 199.04612731933594 9409.4853515625 201.47543334960938 13407.8974609375 201.56483459472656 11272.8466796875 201.58016967773438 7790.5595703125 201.61058044433594 10518.1845703125 201.64111328125 8966.1865234375 201.66204833984375 11443.4033203125 201.72242736816406 5572.630859375 201.7428436279297 8941.2568359375 201.7589569091797 7781.3583984375 201.82650756835938 6119.482421875 201.91375732421875 4809.51904296875 202.13682556152344 4535.26318359375 205.18441772460938 7297.54638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677642 PEPMASS=211.088211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Harmine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Harmine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=5280953.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677642 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677642 SCANS=758 53.661746978759766 5980.9443359375 56.41204071044922 6267.3251953125 56.42127990722656 8313.474609375 56.42450714111328 25168.482421875 56.42726135253906 17574.6640625 56.43163299560547 15188.1533203125 56.436859130859375 38022.390625 56.44099807739258 17172.771484375 56.443668365478516 24161.919921875 56.445701599121094 23968.126953125 56.449256896972656 12999.02734375 56.452186584472656 19304.04296875 56.460716247558594 9811.21875 56.46588134765625 25263.490234375 56.46834182739258 20688.9921875 56.47512435913086 8518.400390625 56.47724914550781 12252.384765625 56.48049545288086 13140.171875 56.48225784301758 13209.6494140625 56.48542785644531 6692.94775390625 56.4876708984375 13369.705078125 56.4908447265625 4866.02783203125 56.49513626098633 12706.669921875 56.49989318847656 12122.6435546875 56.502864837646484 9372.93359375 56.50782775878906 10719.4873046875 56.51221466064453 12782.478515625 56.515480041503906 8253.443359375 56.520225524902344 10083.060546875 56.52483367919922 7523.0302734375 56.52799987792969 7943.7734375 56.573875427246094 5087.9521484375 70.68453979492188 4995.06640625 71.4460678100586 4884.1748046875 72.46131134033203 6861.25 72.46794891357422 8346.41015625 72.47191619873047 10793.193359375 72.47538757324219 6857.59912109375 72.48606872558594 19016.2421875 72.49006652832031 19801.14453125 72.49938201904297 20988.10546875 72.50464630126953 7933.30419921875 72.5101318359375 10812.982421875 72.51761627197266 9812.55078125 72.52758026123047 18303.265625 72.53390502929688 8760.08203125 72.53913116455078 4287.52880859375 72.54464721679688 8252.9873046875 72.5523681640625 8830.8134765625 72.5566177368164 9535.783203125 72.56002044677734 12807.955078125 72.56464385986328 6774.0751953125 72.57791900634766 11437.3037109375 72.5831069946289 7378.65185546875 72.58747863769531 5414.50390625 72.59309387207031 4582.095703125 72.5960922241211 7287.9560546875 72.60125732421875 7645.8701171875 72.63725280761719 5683.05908203125 85.13612365722656 7899.3515625 85.14164733886719 14109.3876953125 85.14814758300781 7306.7421875 85.15446472167969 5537.19677734375 85.17496490478516 6857.00830078125 96.33008575439453 4989.6435546875 96.4832763671875 5663.08251953125 96.49897003173828 6814.73486328125 96.50410461425781 12041.34375 96.51122283935547 11239.1455078125 96.51854705810547 13309.220703125 96.52914428710938 7817.5498046875 96.53909301757812 5111.74951171875 96.54617309570312 11876.3212890625 96.56011199951172 12857.6015625 96.57801055908203 7275.1005859375 96.58987426757812 5487.84423828125 96.60636138916016 9516.4248046875 96.63426971435547 9096.8544921875 96.64006042480469 7298.6279296875 102.72571563720703 7561.32568359375 115.06069946289062 5132.82177734375 121.30681610107422 4657.79052734375 131.2721405029297 10019.1171875 134.77378845214844 6432.9931640625 134.7869110107422 11691.4375 134.83433532714844 10056.6611328125 134.8704071044922 7198.9130859375 134.88758850097656 4459.236328125 134.89865112304688 11497.6396484375 134.90948486328125 5558.50048828125 134.91781616210938 4195.65673828125 134.94415283203125 7617.54052734375 137.34315490722656 5481.73974609375 153.97439575195312 6629.13037109375 157.46621704101562 7362.08935546875 166.1861572265625 7975.4755859375 169.96739196777344 4843.39453125 173.15135192871094 4885.7001953125 173.60752868652344 6663.03271484375 181.32626342773438 4472.0244140625 192.36082458496094 9955.43359375 195.97679138183594 5125.162109375 195.99351501464844 7399.23291015625 196.0100555419922 11929.474609375 196.02357482910156 9782.0458984375 196.03338623046875 9369.2578125 196.064453125 2021677.75 196.10110473632812 13506.529296875 196.15943908691406 6737.259765625 198.28854370117188 7723.28857421875 199.0450897216797 9340.2060546875 201.3275604248047 12694.4912109375 201.3665771484375 7650.15966796875 201.41079711914062 14590.5419921875 201.46205139160156 7075.94140625 201.4861602783203 5817.33447265625 201.50938415527344 6999.12841796875 201.53013610839844 10884.8544921875 201.5923614501953 10396.87109375 201.61679077148438 8821.5234375 201.67201232910156 5665.068359375 201.67742919921875 6021.4091796875 205.168701171875 9950.41015625 223.86985778808594 5401.03076171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677643 PEPMASS=245.129807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677643 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677643 SCANS=548 56.37492370605469 7853.09033203125 56.378196716308594 12180.4599609375 56.38410949707031 8280.5576171875 56.38705825805664 21893.00390625 56.3903923034668 31784.705078125 56.395965576171875 21123.80859375 56.39877700805664 15292.6357421875 56.40277099609375 35263.92578125 56.40858459472656 18598.572265625 56.4122200012207 30200.873046875 56.41621398925781 12499.619140625 56.41809844970703 13253.0810546875 56.420433044433594 12461.0498046875 56.42325210571289 13723.9326171875 56.42594528198242 13735.765625 56.428714752197266 16176.564453125 56.43394088745117 12519.6748046875 56.43576431274414 16296.86328125 56.438270568847656 10941.46484375 56.445335388183594 12075.330078125 56.448204040527344 14583.3828125 56.450721740722656 20304.5078125 56.46308135986328 19908.9296875 56.46674346923828 4858.8701171875 56.46791076660156 5265.330078125 56.475067138671875 13139.84765625 56.478092193603516 7492.47216796875 56.487762451171875 12160.5498046875 56.49216842651367 5102.19140625 56.50046920776367 5439.11865234375 56.51198196411133 6079.65087890625 63.5102424621582 5636.408203125 71.63134002685547 5224.10205078125 72.42025756835938 6758.064453125 72.42491149902344 16491.541015625 72.42880249023438 10864.5810546875 72.43655395507812 10928.5263671875 72.44319152832031 24020.201171875 72.45156860351562 16408.015625 72.45738220214844 15169.021484375 72.46276092529297 7070.947265625 72.46542358398438 4893.38427734375 72.47300720214844 14470.0576171875 72.4805908203125 14681.5615234375 72.48770904541016 8848.8203125 72.49168395996094 7480.24658203125 72.4946517944336 10880.943359375 72.50494384765625 8354.966796875 72.51258087158203 15959.2001953125 72.53069305419922 12969.0224609375 72.54808044433594 8707.712890625 85.18235778808594 6333.1435546875 85.19110107421875 14148.615234375 85.20125579833984 9333.2998046875 86.64930725097656 6160.78173828125 86.96952056884766 4513.865234375 96.41427612304688 5943.80322265625 96.41976165771484 6553.48046875 96.43159484863281 7572.04736328125 96.44647216796875 17001.142578125 96.45807647705078 9353.6201171875 96.485107421875 8461.8154296875 96.48868560791016 8604.67578125 96.50019073486328 13052.158203125 96.52066040039062 9298.716796875 96.52825927734375 5213.0029296875 96.54879760742188 12617.3154296875 96.56420135498047 6605.55859375 96.57593536376953 7332.45849609375 102.72601318359375 7461.41552734375 117.12320709228516 4731.42236328125 120.559326171875 5918.13623046875 122.01949310302734 7194.5 131.07620239257812 5025.90966796875 131.27081298828125 11912.4111328125 134.69688415527344 9771.6435546875 134.70574951171875 8875.7666015625 134.71664428710938 9556.0478515625 134.74359130859375 10496.259765625 134.76010131835938 8996.5400390625 134.78445434570312 11237.927734375 134.80906677246094 7708.42236328125 134.82154846191406 5083.41357421875 134.82875061035156 5773.3203125 134.8677215576172 6058.6318359375 142.06643676757812 95943.203125 157.46676635742188 8315.8564453125 171.87161254882812 4909.31591796875 174.9156036376953 5391.3671875 186.05609130859375 2941932.75 186.13818359375 6530.404296875 186.14437866210938 13624.9326171875 192.3612060546875 6501.22021484375 198.37379455566406 9834.626953125 199.12686157226562 14600.775390625 201.1903076171875 12720.1171875 201.21121215820312 9392.3701171875 201.2287139892578 8367.935546875 201.28253173828125 14323.455078125 201.30799865722656 9178.5439453125 201.3529815673828 12133.6875 201.37664794921875 10139.9853515625 201.43312072753906 8664.37890625 201.4630584716797 7235.17529296875 205.2107391357422 5869.369140625 222.48118591308594 5046.2880859375 246.12652587890625 4986.439453125 254.82171630859375 4957.27734375 259.7183837890625 7042.37255859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677644 PEPMASS=245.129822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677644 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677644 SCANS=543 56.36445236206055 8595.630859375 56.37260818481445 20512.826171875 56.376495361328125 21421.48046875 56.378578186035156 21941.33984375 56.38173294067383 9839.7998046875 56.38653564453125 23828.59765625 56.38974380493164 28901.7734375 56.39487838745117 19583.9375 56.39924240112305 11906.17578125 56.40269088745117 14714.404296875 56.404170989990234 14322.322265625 56.40916061401367 26953.48828125 56.414241790771484 18626.44140625 56.422149658203125 9284.1826171875 56.4281120300293 13514.5654296875 56.430450439453125 4931.72509765625 56.437255859375 10373.0927734375 56.44058609008789 19473.9921875 56.44557189941406 8249.591796875 56.449462890625 8549.8671875 56.45320129394531 18031.9609375 56.45758056640625 7412.38525390625 56.461769104003906 7436.6220703125 56.465091705322266 16225.9296875 56.47776412963867 12083.9208984375 56.49045944213867 5506.478515625 56.50197982788086 6657.673828125 72.39848327636719 4951.31884765625 72.40078735351562 7066.85693359375 72.40492248535156 9685.728515625 72.41023254394531 17332.794921875 72.41425323486328 8916.0830078125 72.41829681396484 5259.4267578125 72.42188262939453 16601.82421875 72.42716979980469 18291.451171875 72.43378448486328 12784.2265625 72.44048309326172 12719.5634765625 72.44505310058594 4905.8291015625 72.44890594482422 16219.681640625 72.4539566040039 12784.2880859375 72.4585952758789 8434.6123046875 72.46261596679688 11707.3095703125 72.47476196289062 6114.2958984375 72.48204040527344 8192.6748046875 72.48509216308594 9542.248046875 72.48868560791016 7252.6875 72.49508666992188 7526.77294921875 72.5019760131836 11490.1875 72.5074462890625 6217.1376953125 72.51139068603516 6220.25390625 72.51364135742188 6862.6728515625 72.51834106445312 9827.966796875 72.53665924072266 5861.82177734375 72.53954315185547 5328.23095703125 80.55937957763672 5206.78173828125 82.08073425292969 5902.11328125 85.18756103515625 9204.5419921875 85.19123077392578 10087.4306640625 85.2043685913086 7130.79345703125 92.436279296875 5070.6552734375 93.93658447265625 5203.07373046875 96.4130630493164 12561.2744140625 96.42179870605469 14728.9970703125 96.43038940429688 6556.63134765625 96.44213104248047 8069.69970703125 96.45311737060547 15921.703125 96.4697494506836 8047.7861328125 96.49372863769531 6233.888671875 96.5097885131836 10822.8916015625 96.5374984741211 8330.275390625 96.56392669677734 8835.3486328125 97.60262298583984 4644.81591796875 102.7261962890625 6622.28466796875 117.32603454589844 4714.5595703125 122.08558654785156 4569.14306640625 126.8163070678711 4818.1337890625 131.27137756347656 9088.013671875 134.64422607421875 6237.40234375 134.65943908691406 10520.2568359375 134.66876220703125 7037.185546875 134.67738342285156 8963.525390625 134.69886779785156 8280.7080078125 134.70823669433594 11630.4384765625 134.7594451904297 10043.912109375 134.78077697753906 6639.9951171875 134.80470275878906 8600.5380859375 134.8490753173828 6337.22705078125 142.0662078857422 90134.2734375 142.6724090576172 5451.0302734375 144.4833221435547 6287.01171875 156.44790649414062 4422.5771484375 157.46621704101562 7676.021484375 165.3154296875 4776.82958984375 173.60580444335938 6339.82177734375 185.92233276367188 9984.904296875 185.92906188964844 7848.58154296875 185.9993133544922 11985.2626953125 186.00640869140625 20254.73828125 186.0147705078125 13575.45703125 186.02174377441406 20984.267578125 186.05609130859375 3048219.0 186.0914306640625 15004.068359375 186.09841918945312 20767.08203125 192.36009216308594 9527.46875 198.37353515625 9769.810546875 199.13336181640625 14807.26953125 201.12733459472656 5651.1123046875 201.15182495117188 10186.3935546875 201.1709747314453 11987.21875 201.2073516845703 14753.08984375 201.2458038330078 8586.8193359375 201.2850341796875 5737.21337890625 201.3169403076172 11463.2392578125 201.34243774414062 8584.658203125 201.3966522216797 12274.70703125 201.42469787597656 7110.2529296875 201.56382751464844 5870.98974609375 205.20846557617188 7081.9111328125 216.2760772705078 4193.015625 216.28326416015625 4250.931640625 236.7486572265625 5232.2998046875 241.15846252441406 4826.23095703125 242.8107452392578 5253.95556640625 244.11367797851562 4822.42919921875 245.11871337890625 5190.17578125 253.0059814453125 5501.15478515625 259.717041015625 8596.1396484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677645 PEPMASS=245.129868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677645 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677645 SCANS=548 56.30804443359375 10464.28515625 56.31112289428711 22784.71484375 56.313720703125 20208.5703125 56.31757354736328 16409.525390625 56.32352828979492 29455.67578125 56.32616424560547 27152.76953125 56.32941818237305 33779.6484375 56.332889556884766 16970.82421875 56.33668518066406 11639.8193359375 56.338924407958984 16526.814453125 56.341678619384766 18481.71484375 56.34489059448242 19999.21875 56.34922790527344 24104.349609375 56.35320281982422 13745.943359375 56.3553352355957 7399.75048828125 56.357872009277344 14500.7314453125 56.36190414428711 9183.8291015625 56.36418533325195 7261.38232421875 56.36980438232422 19443.630859375 56.37725067138672 13295.0361328125 56.381492614746094 16900.6015625 56.3873176574707 5371.1689453125 56.389617919921875 14431.451171875 56.393436431884766 17010.94140625 56.39943313598633 5585.8759765625 56.401893615722656 15851.7001953125 56.40510559082031 8303.091796875 56.429935455322266 7036.6728515625 65.66259765625 4688.5673828125 67.9778060913086 4522.90869140625 70.44723510742188 5017.8671875 72.32218933105469 7679.8720703125 72.32655334472656 11782.5986328125 72.33100128173828 5533.20849609375 72.33515930175781 5857.5634765625 72.34036254882812 11069.5048828125 72.34455108642578 27741.4296875 72.34884643554688 7511.4609375 72.35381317138672 14828.16015625 72.36285400390625 16766.814453125 72.3672103881836 16028.68359375 72.37220001220703 9673.9814453125 72.37821960449219 16640.416015625 72.38504791259766 5314.22509765625 72.38982391357422 12101.2119140625 72.39344024658203 5802.9072265625 72.40037536621094 6641.4150390625 72.40795135498047 9574.7705078125 72.41124725341797 11237.419921875 72.41908264160156 11129.7197265625 72.42849731445312 8856.1044921875 72.43685150146484 8324.7099609375 72.44599914550781 4767.9326171875 85.18331146240234 7345.08935546875 85.19570922851562 13146.2890625 85.20863342285156 5289.2001953125 87.88885498046875 4933.03857421875 89.73320007324219 5024.9404296875 94.29032135009766 5444.32177734375 96.28340148925781 6431.8076171875 96.28831481933594 6478.24267578125 96.3100814819336 18099.7890625 96.32012176513672 4759.37158203125 96.32470703125 7293.3955078125 96.33153533935547 7838.36767578125 96.33843994140625 13097.8037109375 96.34761810302734 6488.3837890625 96.36323547363281 10019.1171875 96.37305450439453 6183.0859375 96.38027954101562 6388.57763671875 96.3857421875 9407.2568359375 96.39752960205078 8668.7978515625 96.41169738769531 9136.7314453125 96.43991088867188 6116.31103515625 96.4677963256836 5285.8544921875 96.48162841796875 6613.99365234375 105.70735931396484 5035.517578125 131.27130126953125 10676.1123046875 134.50393676757812 7670.25244140625 134.5142822265625 8889.4228515625 134.5501708984375 11458.2119140625 134.5653533935547 6588.8994140625 134.57286071777344 5116.21728515625 134.6103515625 10288.3671875 134.62942504882812 7911.16357421875 134.65646362304688 7490.08349609375 134.67230224609375 5696.14599609375 134.71490478515625 5127.3154296875 142.06622314453125 99737.203125 151.79415893554688 5399.86279296875 166.21337890625 8930.7607421875 172.8019256591797 4788.10205078125 173.47915649414062 5127.56787109375 186.01461791992188 16990.970703125 186.02171325683594 22249.1875 186.03001403808594 14701.37890625 186.0559844970703 3157495.25 186.08316040039062 18739.263671875 186.1142120361328 13179.2587890625 186.1215057373047 15133.3388671875 192.36033630371094 9403.32421875 198.37289428710938 10588.8056640625 199.13818359375 12251.984375 200.92208862304688 10010.7880859375 200.96597290039062 7189.11328125 200.99884033203125 14037.4658203125 201.0309600830078 6773.16943359375 201.05564880371094 10673.2529296875 201.09674072265625 11757.689453125 201.13064575195312 7675.66064453125 201.18136596679688 10235.564453125 205.2029571533203 9078.7177734375 259.70819091796875 12467.3525390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677646 PEPMASS=245.129395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677646 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677646 SCANS=557 55.214962005615234 5469.6005859375 56.21787643432617 5861.28466796875 56.22073745727539 7709.708984375 56.22686004638672 10755.9052734375 56.23037338256836 22700.576171875 56.23305892944336 17552.740234375 56.23971939086914 15846.4072265625 56.242984771728516 24607.40625 56.245967864990234 21675.076171875 56.24846649169922 23054.115234375 56.25371170043945 24737.0625 56.2581901550293 31744.12109375 56.2615852355957 17063.853515625 56.26536560058594 21246.65234375 56.26972198486328 8934.68359375 56.277732849121094 9115.5146484375 56.283050537109375 16078.900390625 56.2862548828125 7950.6337890625 56.29073715209961 13786.03515625 56.29525375366211 18806.66015625 56.298885345458984 8174.2314453125 56.302913665771484 13446.7568359375 56.30729293823242 15460.1904296875 56.31505584716797 11274.7568359375 56.31913757324219 12540.0009765625 56.32695770263672 6250.80419921875 56.331966400146484 10038.603515625 56.3570556640625 5679.1025390625 58.5098876953125 5032.44873046875 62.2912483215332 4832.56982421875 67.86942291259766 5072.47509765625 72.21910095214844 9560.41796875 72.22299194335938 10298.5732421875 72.22850799560547 10758.939453125 72.2320556640625 8488.3203125 72.23700714111328 17404.28125 72.24520874023438 17597.87109375 72.25391387939453 14170.3544921875 72.25934600830078 22109.150390625 72.26400756835938 8875.7421875 72.26939392089844 9073.0400390625 72.27903747558594 5840.962890625 72.28251647949219 5473.0439453125 72.28865051269531 7857.92041015625 72.29505920410156 14947.09765625 72.30125427246094 10788.1767578125 72.30713653564453 8213.712890625 72.31292724609375 14532.69140625 72.31849670410156 7269.20556640625 72.32462310791016 6868.51611328125 72.3306884765625 8978.845703125 72.3361587524414 6451.77783203125 72.3665771484375 5390.50537109375 84.63539123535156 5328.4755859375 85.14668273925781 12581.4091796875 85.15899658203125 5082.7001953125 85.18816375732422 5852.63330078125 88.70155334472656 4634.0146484375 96.14645385742188 7588.208984375 96.15449523925781 7002.87890625 96.16695404052734 12185.3310546875 96.17607116699219 12213.4052734375 96.18091583251953 13849.1875 96.19482421875 14828.8564453125 96.20181274414062 13695.4853515625 96.20707702636719 6623.76416015625 96.23823547363281 6692.2939453125 96.24993133544922 7763.70263671875 96.25641632080078 14724.859375 96.26566314697266 4972.96826171875 96.27523803710938 8528.20703125 96.28358459472656 8655.3076171875 96.29263305664062 6397.115234375 100.48863983154297 4782.73876953125 101.27490997314453 5236.220703125 115.0870361328125 5023.72802734375 131.3759307861328 8009.4130859375 134.31520080566406 7598.74462890625 134.327392578125 13069.76953125 134.349853515625 11673.4580078125 134.3689422607422 8212.0849609375 134.40533447265625 8093.23583984375 134.42042541503906 6731.83349609375 134.43992614746094 7085.76904296875 134.49581909179688 5113.921875 142.0662841796875 48371.33203125 147.38638305664062 5461.19677734375 154.4527587890625 6478.255859375 158.493408203125 4334.08154296875 173.74583435058594 6209.21484375 186.05604553222656 1568171.375 192.515869140625 11303.8662109375 198.58096313476562 8791.9365234375 199.34584045410156 9900.0595703125 200.64370727539062 13074.291015625 200.6647186279297 7830.4521484375 200.68310546875 15497.8173828125 200.72154235839844 8087.2333984375 200.74598693847656 6535.767578125 200.76895141601562 10675.49609375 200.78379821777344 5046.22509765625 200.8124542236328 9473.6572265625 200.8277130126953 11630.650390625 200.8501434326172 10605.9267578125 200.86892700195312 8139.70361328125 200.93218994140625 7729.5576171875 205.5630340576172 7175.8525390625 214.5031280517578 9138.0087890625 222.46023559570312 5826.1435546875 225.46620178222656 5482.96630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677647 PEPMASS=245.129669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677647 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677647 SCANS=557 56.17938232421875 10461.4052734375 56.18288803100586 11375.7451171875 56.18534469604492 12116.9951171875 56.1911506652832 20024.125 56.194759368896484 19242.17578125 56.19748306274414 28359.119140625 56.20244216918945 30567.65625 56.205623626708984 28772.21875 56.20986557006836 20857.283203125 56.21632385253906 20073.0234375 56.21991729736328 22959.990234375 56.223941802978516 22372.9765625 56.22632598876953 22701.255859375 56.23125076293945 12284.017578125 56.23303985595703 8721.123046875 56.243839263916016 15551.4453125 56.24873352050781 11404.7119140625 56.251834869384766 12547.521484375 56.25662612915039 16269.59765625 56.26141357421875 20515.896484375 56.269248962402344 10057.38671875 56.27376937866211 10961.6279296875 56.275840759277344 9650.62890625 56.28171157836914 8689.7431640625 56.28614044189453 5846.1259765625 56.3007926940918 6598.861328125 72.16707611083984 5900.41748046875 72.17784881591797 17356.0390625 72.18130493164062 8077.1083984375 72.18479919433594 15669.048828125 72.19025421142578 18711.08203125 72.1949234008789 13837.7177734375 72.19763946533203 13577.0478515625 72.2054443359375 11872.94140625 72.21131134033203 13873.2314453125 72.2154541015625 12221.3173828125 72.21994018554688 10487.1748046875 72.23115539550781 6164.67041015625 72.24604034423828 10467.1259765625 72.2524642944336 11400.80078125 72.2643051147461 8676.8896484375 72.27096557617188 8080.02001953125 72.28194427490234 5869.08203125 72.2916488647461 6463.2666015625 72.30581665039062 7940.00146484375 85.14842224121094 18700.873046875 87.40176391601562 5797.69384765625 87.47653198242188 4719.884765625 96.08615112304688 9498.6416015625 96.09661865234375 11668.9990234375 96.10501098632812 11727.125 96.111328125 11411.474609375 96.11800384521484 12914.619140625 96.12865447998047 10675.0419921875 96.14572143554688 10080.19921875 96.16204833984375 5026.328125 96.20186614990234 12435.5029296875 96.21315002441406 5614.662109375 96.2183837890625 5960.28369140625 96.22867584228516 8014.919921875 98.0634536743164 5567.8681640625 102.9974365234375 6045.0478515625 116.23974609375 3855.87841796875 116.24215698242188 3946.039306640625 120.51984405517578 5082.0400390625 125.40958404541016 5545.6123046875 128.75047302246094 4674.70751953125 128.80584716796875 4656.6767578125 128.9433135986328 4928.9619140625 129.47195434570312 4590.4345703125 131.55587768554688 5059.62841796875 134.19650268554688 8086.8388671875 134.21832275390625 11672.2177734375 134.22885131835938 7021.00390625 134.2384033203125 11602.294921875 134.258544921875 13568.41796875 134.32803344726562 8472.876953125 134.35018920898438 6666.6220703125 134.35983276367188 7859.2705078125 134.37673950195312 6096.44775390625 140.8899383544922 4848.97900390625 142.06629943847656 63394.72265625 147.85557556152344 4603.66455078125 166.51380920410156 9316.2939453125 172.01036071777344 5374.83935546875 186.05615234375 2308430.75 186.11526489257812 5885.56787109375 186.12132263183594 12985.3515625 199.34405517578125 13008.044921875 200.45672607421875 5973.97021484375 200.46546936035156 7640.994140625 200.49708557128906 6257.423828125 200.51475524902344 13052.533203125 200.54542541503906 15760.5986328125 200.6080322265625 5970.26416015625 200.67550659179688 13325.8330078125 200.7165069580078 7232.13818359375 200.75511169433594 9271.6953125 200.78721618652344 5202.1806640625 200.81216430664062 6399.61767578125 200.8394775390625 5640.9560546875 203.227783203125 5121.40625 205.57382202148438 10032.4609375 209.39625549316406 5496.55615234375 211.1094512939453 6144.158203125 214.53988647460938 5145.20654296875 246.20118713378906 5565.09033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677648 PEPMASS=245.129776 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_hypaphorine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=hypaphorine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C[N+](C)(C)C(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=442106.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677648 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677648 SCANS=563 56.15285873413086 10553.7451171875 56.155643463134766 8060.13037109375 56.15908432006836 8933.232421875 56.161346435546875 5790.86181640625 56.16487121582031 26416.4921875 56.16751480102539 23267.91015625 56.171878814697266 12225.0615234375 56.176597595214844 37918.59765625 56.17945098876953 20512.341796875 56.18238830566406 16349.2705078125 56.18586349487305 23932.306640625 56.18900680541992 15576.0947265625 56.191314697265625 14471.263671875 56.19519805908203 9655.4140625 56.198543548583984 19480.669921875 56.20325469970703 22068.4375 56.21125793457031 13218.9833984375 56.21612548828125 16983.853515625 56.2188835144043 6772.4130859375 56.222877502441406 16923.265625 56.22856521606445 5466.3349609375 56.23014450073242 5372.42041015625 56.23462677001953 18612.181640625 56.24248504638672 11842.2578125 56.24657440185547 13687.5830078125 56.2545166015625 9634.515625 56.25890350341797 10779.1650390625 56.2612190246582 5275.21484375 56.26688766479492 7571.18408203125 56.2708625793457 6895.90283203125 56.279178619384766 5344.42578125 58.21797561645508 4996.6572265625 58.21980667114258 4488.57275390625 61.35231399536133 5105.00830078125 61.50005340576172 4055.739990234375 65.47273254394531 4701.62353515625 72.13484954833984 10397.42578125 72.13919830322266 13671.607421875 72.15223693847656 18086.015625 72.15621185302734 23709.203125 72.1655502319336 17341.6640625 72.1798095703125 10594.4423828125 72.19046020507812 21730.693359375 72.20183563232422 11761.2431640625 72.2094955444336 8298.9267578125 72.22037506103516 11242.2041015625 72.22467041015625 5779.94921875 72.2302474975586 9140.0615234375 72.23881530761719 7728.60693359375 72.2432632446289 7587.15625 72.24877166748047 6563.2158203125 72.25384521484375 5408.216796875 72.25675201416016 6117.17041015625 72.26060485839844 6710.23388671875 82.35993194580078 5167.7265625 83.72968292236328 5294.87158203125 84.37291717529297 5798.75048828125 85.14732360839844 15189.326171875 85.30805206298828 4665.2294921875 87.28809356689453 4885.58740234375 93.0988998413086 4927.3193359375 96.0475082397461 6961.65625 96.0600357055664 19614.740234375 96.06713104248047 9795.0908203125 96.07474517822266 12947.7041015625 96.07996368408203 5743.435546875 96.08625030517578 7006.07470703125 96.0962905883789 6631.9296875 96.10254669189453 7327.6865234375 96.11343383789062 7966.00537109375 96.13134002685547 6259.5859375 96.14752960205078 7131.515625 96.15240478515625 5019.05810546875 96.16018676757812 9827.9150390625 96.17401885986328 5923.30224609375 96.1878662109375 7251.21826171875 96.2142562866211 6255.66943359375 107.16807556152344 4614.19873046875 115.29328918457031 4923.2138671875 131.26007080078125 9092.78515625 134.1505126953125 10199.373046875 134.15875244140625 8303.990234375 134.1692657470703 8253.6171875 134.1864013671875 5108.78515625 134.19810485839844 5378.9521484375 134.209228515625 9627.91015625 134.2373809814453 8110.2412109375 134.2747802734375 9278.001953125 134.30967712402344 7009.97314453125 134.3203887939453 6938.15087890625 142.0665283203125 56269.5078125 142.5277862548828 4998.38330078125 153.86526489257812 5718.67333984375 166.26943969726562 5831.71630859375 166.50433349609375 8503.21875 181.70443725585938 4751.26171875 186.038330078125 7461.470703125 186.05618286132812 2083744.875 190.5116729736328 4889.560546875 192.3450469970703 11046.634765625 199.34323120117188 11680.603515625 200.3927459716797 9501.9814453125 200.41043090820312 7543.75146484375 200.4195098876953 7490.35302734375 200.4374542236328 6703.86865234375 200.47634887695312 15514.1240234375 200.53054809570312 6463.10302734375 200.58168029785156 9270.1728515625 200.60003662109375 9158.7919921875 200.6636962890625 10220.9541015625 200.68214416503906 5447.93505859375 200.7419891357422 7057.12548828125 205.55979919433594 8432.8974609375 215.56585693359375 5090.02001953125 242.38320922851562 5773.16943359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677649 PEPMASS=160.040268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677649 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677649 SCANS=796 51.382259368896484 4724.89599609375 55.748416900634766 8511.0234375 55.751365661621094 10698.8349609375 55.75386047363281 8907.5400390625 55.761173248291016 28081.626953125 55.76388931274414 20429.05859375 55.76787185668945 8120.51416015625 55.769588470458984 5113.9189453125 55.77335739135742 40520.51953125 55.776832580566406 26695.513671875 55.77970886230469 21848.06640625 55.78221893310547 15972.607421875 55.78663635253906 10725.4375 55.790245056152344 21620.6328125 55.79316711425781 25800.810546875 55.79753875732422 21545.689453125 55.80624771118164 16392.33203125 55.81010437011719 18539.865234375 55.81233215332031 9965.654296875 55.81483459472656 6511.1494140625 55.818267822265625 21583.154296875 55.82508087158203 14867.2841796875 55.83027267456055 14941.9140625 55.83358383178711 5706.60498046875 55.83747100830078 14517.4189453125 55.841087341308594 11882.2822265625 55.849613189697266 12245.986328125 55.85295486450195 11016.2275390625 55.854713439941406 8279.5634765625 55.85775375366211 6288.43115234375 55.8616943359375 10005.3095703125 55.8649787902832 7981.5107421875 55.874168395996094 7701.61181640625 55.89748001098633 5607.7294921875 65.93043518066406 4576.2099609375 68.85977935791016 4764.59375 71.61846160888672 12787.4423828125 71.62261199951172 12744.8056640625 71.63457489013672 17692.916015625 71.63888549804688 20361.056640625 71.64645385742188 14507.3388671875 71.65415954589844 8332.0283203125 71.65843200683594 13272.2080078125 71.66546630859375 8256.3466796875 71.66964721679688 16120.83203125 71.68147277832031 14733.8349609375 71.68772888183594 8504.0595703125 71.69479370117188 12157.130859375 71.69969940185547 10031.197265625 71.71004486083984 10284.185546875 71.71746063232422 7916.01025390625 71.72734069824219 9219.931640625 71.74507141113281 7190.6376953125 85.23880767822266 8359.7841796875 85.24418640136719 16265.083984375 85.57611083984375 4942.208984375 87.18675231933594 5769.2392578125 88.42767333984375 4996.515625 95.34053039550781 6336.06494140625 95.36869049072266 16132.4140625 95.37646484375 13319.0888671875 95.38441467285156 8350.36328125 95.39653015136719 8226.318359375 95.40036010742188 7493.09765625 95.41096496582031 5232.26171875 95.41886138916016 8680.6396484375 95.43082427978516 9489.048828125 95.44275665283203 6259.6826171875 95.45833587646484 8878.580078125 95.46704864501953 9205.7119140625 95.4719467163086 5286.77685546875 95.48603057861328 7086.15869140625 95.49462127685547 7143.40625 95.5091552734375 5936.80810546875 95.52787780761719 4903.361328125 107.1708755493164 5491.78662109375 113.51304626464844 5471.1201171875 115.8705825805664 6575.27197265625 115.87525939941406 9514.9794921875 115.88224792480469 7897.19140625 115.88678741455078 7371.8388671875 115.89373016357422 8266.4140625 115.89794158935547 6681.2080078125 115.9163589477539 8374.7919921875 115.9203109741211 8402.1923828125 115.92737579345703 8206.2724609375 115.9314956665039 13135.3798828125 115.93863677978516 9688.26953125 115.94295501708984 13053.896484375 115.94993591308594 9738.875 115.95372009277344 13591.8173828125 115.95835876464844 12826.9326171875 115.96376037597656 8690.4248046875 115.96910095214844 13902.435546875 115.97673034667969 17643.736328125 115.98194885253906 13163.267578125 115.98733520507812 14090.7109375 115.99186706542969 21371.275390625 115.99920654296875 20795.44140625 116.00665283203125 21420.90625 116.01007843017578 22564.888671875 116.01441955566406 30257.740234375 116.02194213867188 36892.4765625 116.02590942382812 36911.69140625 116.02952575683594 36877.53515625 116.03258514404297 43174.828125 116.03706359863281 48806.59375 116.05061340332031 8339019.0 116.06695556640625 44524.65625 116.07080078125 46368.37109375 116.08238220214844 36022.88671875 116.08988189697266 31600.6953125 116.09690856933594 20881.779296875 116.10073852539062 19685.3671875 116.10476684570312 18191.046875 116.11243438720703 17364.123046875 116.115478515625 14331.796875 116.11967468261719 13892.6796875 116.12264251708984 12147.349609375 116.1277084350586 14103.056640625 116.13542175292969 13729.6376953125 116.14310455322266 12220.0390625 116.15044403076172 12361.4677734375 116.15673065185547 7212.65673828125 116.16156768798828 9588.1884765625 116.16592407226562 11857.8466796875 116.17218780517578 7449.26611328125 116.17707061767578 11489.7353515625 116.1845703125 7205.3994140625 116.19094848632812 5991.861328125 116.19577026367188 7101.548828125 116.19965362548828 6147.1240234375 116.204345703125 4585.333984375 116.24150085449219 5474.1513671875 116.24765014648438 4570.11279296875 129.45416259765625 5392.16748046875 133.15570068359375 6558.404296875 133.188720703125 5352.72119140625 133.2032012939453 11473.7177734375 133.22315979003906 8490.5498046875 133.23455810546875 8011.8759765625 133.24826049804688 7623.56103515625 133.25509643554688 5784.48974609375 133.27529907226562 8483.458984375 133.2936553955078 10509.974609375 133.3085174560547 6833.30078125 133.3394012451172 6979.3427734375 144.43296813964844 4878.36474609375 162.26751708984375 5227.4052734375 166.82875061035156 5102.97802734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677650 PEPMASS=160.040314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677650 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677650 SCANS=799 55.69940948486328 6607.17626953125 55.70176696777344 10874.3701171875 55.704307556152344 6430.20458984375 55.710693359375 19015.193359375 55.71391296386719 29796.974609375 55.71596145629883 19572.30859375 55.719425201416016 8034.03125 55.722557067871094 13383.7109375 55.72649383544922 37109.37109375 55.73183059692383 15901.8955078125 55.73650360107422 22402.48046875 55.739437103271484 19144.416015625 55.741355895996094 20594.1015625 55.74684524536133 26935.806640625 55.74931716918945 26539.98046875 55.7565803527832 5853.0380859375 55.758697509765625 8753.564453125 55.76189041137695 15215.9033203125 55.764381408691406 6324.06298828125 55.77080154418945 24275.349609375 55.773956298828125 15429.1572265625 55.77738571166992 9264.689453125 55.78282928466797 16294.4150390625 55.785743713378906 9933.01953125 55.7899055480957 14060.9453125 55.79523468017578 10078.3955078125 55.799720764160156 6375.87841796875 55.80221939086914 12486.455078125 55.80478286743164 9052.232421875 55.80799102783203 5828.185546875 55.8117561340332 6661.92529296875 55.81423568725586 11898.5439453125 55.81632995605469 6548.2373046875 55.826480865478516 9467.4970703125 55.82869338989258 5769.27392578125 55.8387451171875 6270.3447265625 55.850887298583984 5324.62548828125 60.39824295043945 5463.8818359375 63.70540237426758 4904.90771484375 67.36703491210938 4999.49951171875 68.05447387695312 4891.47509765625 71.55506134033203 10210.470703125 71.55845642089844 14552.568359375 71.56183624267578 4676.7734375 71.56792449951172 6541.62255859375 71.57349395751953 20145.8828125 71.57579803466797 24059.431640625 71.58805847167969 14387.2197265625 71.5920639038086 10617.0458984375 71.59884643554688 14943.47265625 71.60296630859375 13961.0751953125 71.61009216308594 8798.6298828125 71.61940002441406 9525.9443359375 71.62715911865234 10300.34765625 71.6336669921875 9681.2060546875 71.63812255859375 12612.6533203125 71.6457748413086 7544.82470703125 71.64898681640625 9386.0361328125 71.65540313720703 6826.99853515625 71.6588363647461 4684.375 71.66278839111328 5845.7158203125 71.66632080078125 8878.6904296875 71.71671295166016 5559.14892578125 75.53460693359375 4466.90673828125 77.95896911621094 4912.142578125 78.75542449951172 5656.623046875 85.24404907226562 6787.26611328125 85.25119018554688 14102.4765625 85.26468658447266 8253.671875 86.46695709228516 5054.40673828125 90.32039642333984 5524.5859375 95.278564453125 9269.5078125 95.28704071044922 16098.083984375 95.29181671142578 12684.896484375 95.30574798583984 11469.9375 95.31563568115234 11327.1669921875 95.32184600830078 9753.6376953125 95.3388671875 6182.80322265625 95.34715270996094 11949.1845703125 95.3655776977539 6601.47119140625 95.3744888305664 9175.759765625 95.38662719726562 8226.2685546875 95.4008560180664 6640.68798828125 95.41410827636719 8338.5185546875 95.42609405517578 5965.494140625 95.44801330566406 6586.03369140625 95.47364044189453 5678.869140625 115.11016845703125 6786.9599609375 115.88316345214844 5365.03466796875 115.90105438232422 5575.83056640625 115.9043960571289 4562.1455078125 115.90827941894531 6508.3134765625 115.91256713867188 9024.0087890625 115.91753387451172 5134.134765625 115.93148803710938 10908.1728515625 115.93888854980469 6596.22509765625 115.94176483154297 7475.4873046875 115.94646453857422 11374.96875 115.95377349853516 9057.5263671875 115.95772552490234 9192.91796875 115.96094512939453 9627.189453125 115.96539306640625 9700.27734375 115.96902465820312 12218.458984375 115.97244262695312 13614.2294921875 115.98047637939453 12631.1376953125 115.98761749267578 14027.9130859375 115.99134826660156 15934.9501953125 115.99590301513672 20480.666015625 116.00304412841797 17554.044921875 116.00604248046875 18334.857421875 116.01069641113281 25922.3828125 116.01802062988281 28746.62890625 116.02210235595703 33034.65234375 116.0266342163086 38914.5703125 116.0333251953125 50893.1484375 116.05062866210938 7903887.5 116.06588745117188 36331.13671875 116.0710678100586 48306.96484375 116.08171081542969 27362.6875 116.08582305908203 26735.412109375 116.09346008300781 24150.884765625 116.09709930419922 21206.408203125 116.1089859008789 18937.52734375 116.11640930175781 16005.3818359375 116.12384033203125 14840.2275390625 116.13492584228516 10959.517578125 116.1382064819336 9322.4599609375 116.14218139648438 9085.9375 116.14686584472656 9877.0126953125 116.15373229980469 7677.23681640625 116.15798950195312 9156.3310546875 116.16571807861328 10418.220703125 116.18061828613281 7300.9375 116.18509674072266 7279.82275390625 116.19200134277344 7284.037109375 116.1952896118164 5391.69189453125 116.21520233154297 5313.21337890625 129.9025115966797 5180.31298828125 131.24114990234375 8914.3896484375 133.04127502441406 6439.81103515625 133.07374572753906 7720.4052734375 133.0833282470703 9994.759765625 133.11123657226562 6798.89111328125 133.1219024658203 9948.03125 133.15711975097656 7541.70849609375 133.17356872558594 12810.830078125 133.1962890625 8002.552734375 133.2045440673828 6237.31689453125 133.23045349121094 5603.80224609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677651 PEPMASS=160.040314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677651 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677651 SCANS=804 55.728668212890625 6592.884765625 55.731536865234375 11526.5556640625 55.740196228027344 20146.716796875 55.74348068237305 22225.296875 55.74686813354492 14279.5146484375 55.75220489501953 31259.453125 55.75548553466797 17151.57421875 55.760536193847656 25667.408203125 55.7639045715332 20037.931640625 55.76701354980469 20703.681640625 55.77019500732422 26107.75 55.77303695678711 31379.857421875 55.778133392333984 13166.4794921875 55.7829704284668 12349.724609375 55.78590393066406 10662.29296875 55.78868103027344 9623.646484375 55.79418182373047 21202.71875 55.79826354980469 11713.2900390625 55.80620193481445 17006.81640625 55.81648635864258 14001.1845703125 55.818519592285156 9639.076171875 55.824588775634766 6669.22509765625 55.82822799682617 13309.6162109375 55.831241607666016 7756.29833984375 55.83732604980469 7245.7666015625 55.84052276611328 10088.85546875 55.849029541015625 5469.046875 55.852394104003906 10342.9013671875 55.8558464050293 7222.08544921875 55.86370849609375 7988.1201171875 59.70611572265625 5190.171875 61.1882438659668 4031.159423828125 67.35137939453125 4613.74658203125 71.58138275146484 5154.6533203125 71.58854675292969 5189.34814453125 71.59329223632812 10778.6396484375 71.59807586669922 12035.271484375 71.60626220703125 16160.6083984375 71.61067199707031 17642.84765625 71.61849212646484 19293.48046875 71.6236801147461 13465.25 71.63227844238281 23303.51953125 71.63623809814453 12248.552734375 71.64371490478516 6234.0078125 71.6506118774414 13312.6044921875 71.66739654541016 20125.2890625 71.68514251708984 11196.052734375 71.69499206542969 6409.44677734375 71.69979858398438 9533.8701171875 71.70401763916016 6687.025390625 71.71192169189453 8901.12890625 71.7216796875 4699.87158203125 71.72949981689453 5564.70166015625 71.73380279541016 4988.4619140625 74.17347717285156 5048.46044921875 76.67445373535156 5869.58642578125 81.05674743652344 5953.572265625 85.24398803710938 9515.603515625 85.25821685791016 6416.16845703125 86.65193176269531 4233.0849609375 90.18977355957031 4931.892578125 95.33293914794922 13480.490234375 95.33983612060547 9905.92578125 95.34558868408203 14279.4951171875 95.3593521118164 14077.607421875 95.36550903320312 13326.33203125 95.37207794189453 8385.8662109375 95.39356994628906 13616.4296875 95.41954040527344 12316.8994140625 95.44728088378906 9321.318359375 95.49131774902344 4854.60009765625 95.50312805175781 4729.25927734375 111.1806411743164 5436.14892578125 115.68961334228516 6716.17529296875 115.86712646484375 5202.95068359375 115.871337890625 8439.9228515625 115.8890151977539 5303.0908203125 115.8938217163086 7389.93212890625 115.90373229980469 4746.68115234375 115.91617584228516 10081.9189453125 115.91985321044922 7156.7001953125 115.9242935180664 5712.05224609375 115.93141174316406 9028.96484375 115.93562316894531 8937.7109375 115.94264221191406 10663.3984375 115.94718170166016 9454.005859375 115.9538803100586 11744.1181640625 115.95743560791016 11052.111328125 115.96229553222656 15078.0634765625 115.96896362304688 15926.203125 115.97323608398438 15927.9208984375 115.9793472290039 10696.4072265625 115.98416137695312 16062.53125 115.9868392944336 14108.4892578125 115.99168395996094 18827.212890625 115.99591827392578 19405.453125 116.00239562988281 18303.654296875 116.00688934326172 23533.251953125 116.01016998291016 21502.3046875 116.01451873779297 23977.28125 116.0173568725586 24365.771484375 116.02179718017578 33948.76171875 116.02594757080078 39643.59765625 116.03301239013672 44777.98046875 116.03604888916016 38905.9921875 116.05061340332031 8101042.5 116.06676483154297 41610.33984375 116.07088470458984 46363.09375 116.07775115966797 32454.21875 116.08209991455078 33980.9453125 116.0853271484375 27434.798828125 116.09721374511719 23023.2421875 116.1015396118164 22753.224609375 116.10847473144531 16786.330078125 116.11279296875 18590.517578125 116.12019348144531 17886.04296875 116.1246566772461 13103.31640625 116.1306381225586 9916.4296875 116.14289093017578 12607.1884765625 116.15068817138672 13461.2138671875 116.15798950195312 10994.5341796875 116.16889953613281 7298.41357421875 116.17337799072266 9010.140625 116.18079376220703 7889.68017578125 116.18890380859375 6942.40283203125 116.19580841064453 7148.92578125 116.1988525390625 5344.15185546875 116.20418548583984 4870.14306640625 131.24012756347656 5217.43115234375 133.11581420898438 4819.69189453125 133.13644409179688 5182.91259765625 133.1487579345703 7255.5810546875 133.15966796875 9062.703125 133.1817626953125 7515.9365234375 133.21165466308594 6422.07421875 133.22927856445312 7699.58056640625 133.23733520507812 12853.2529296875 133.250244140625 5444.767578125 133.28363037109375 5037.04052734375 133.28944396972656 5726.3603515625 133.33184814453125 4679.6728515625 133.33985900878906 5415.5205078125 156.265380859375 4926.4873046875 166.47630310058594 7252.43017578125 166.7726287841797 4979.49755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677652 PEPMASS=321.088409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677652 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677652 SCANS=807 81.84351348876953 5445.72705078125 82.40612030029297 4726.74853515625 82.43959045410156 5028.29541015625 85.23096466064453 4901.48876953125 85.24494171142578 17743.689453125 85.25762176513672 7634.12548828125 86.47411346435547 7063.1806640625 92.54429626464844 4550.404296875 95.33079528808594 12951.3720703125 95.34508514404297 8134.64990234375 95.35791778564453 17315.87890625 95.36529541015625 15003.8134765625 95.39259338378906 13518.474609375 95.402587890625 5217.9931640625 95.42001342773438 7937.1435546875 95.4443359375 7603.03173828125 95.47793579101562 6031.4150390625 95.73451232910156 5459.99169921875 98.4665756225586 6332.6865234375 116.04576110839844 7647.76513671875 119.8656005859375 4920.13330078125 129.46495056152344 5145.0576171875 133.13421630859375 5174.3486328125 133.14305114746094 5416.01025390625 133.15626525878906 7887.1494140625 133.17892456054688 13192.6015625 133.19216918945312 9019.029296875 133.2126007080078 7670.6806640625 133.22450256347656 8693.9990234375 133.23585510253906 8968.681640625 133.2477569580078 5146.7802734375 133.25167846679688 5174.2431640625 133.28402709960938 7253.24267578125 137.62904357910156 5011.607421875 166.47793579101562 6086.23193359375 192.32150268554688 8745.2919921875 198.73020935058594 9333.4677734375 198.86773681640625 5462.46240234375 198.88429260253906 8002.3671875 198.90504455566406 10937.5048828125 198.938232421875 15099.3125 198.9930877685547 11119.587890625 199.05499267578125 6620.0166015625 199.0854034423828 8155.97900390625 199.103759765625 10147.359375 199.12451171875 7161.529296875 199.13442993164062 6956.46044921875 199.1487274169922 6285.76611328125 199.165771484375 5249.17578125 199.2054443359375 5965.39306640625 199.4500274658203 4741.39990234375 199.51638793945312 12701.7431640625 205.52659606933594 10258.095703125 260.1189880371094 11372.8505859375 260.8106384277344 4650.8447265625 271.20269775390625 14419.65625 273.61077880859375 8337.3173828125 283.8655090332031 15534.83984375 328.9502258300781 5248.53515625 329.0685119628906 5320.64111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677653 PEPMASS=160.04097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677653 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677653 SCANS=851 55.76872634887695 5269.60595703125 55.77400207519531 8026.4765625 55.77953338623047 12449.5244140625 55.78364181518555 9800.9306640625 55.787784576416016 8996.7607421875 55.79179382324219 17136.82421875 55.79490280151367 21973.70703125 55.79830551147461 20947.72265625 55.80180740356445 25974.369140625 55.80642318725586 35228.1875 55.81045150756836 25339.34765625 55.812965393066406 15076.1083984375 55.8173942565918 11533.1767578125 55.82057189941406 15421.25 55.822975158691406 22410.107421875 55.82963562011719 15598.5224609375 55.83404541015625 12275.337890625 55.838233947753906 8300.6611328125 55.84123611450195 5366.73583984375 55.84400939941406 7189.78173828125 55.84827423095703 20485.703125 55.85218048095703 10052.19140625 55.860267639160156 19417.970703125 55.86471176147461 10191.4638671875 55.87229919433594 19073.462890625 55.87671661376953 10350.15234375 55.884342193603516 11505.845703125 55.89655685424805 7239.54931640625 64.42562103271484 4188.91259765625 66.07235717773438 5653.5732421875 68.11691284179688 4880.86474609375 71.63876342773438 6903.94580078125 71.64090728759766 5274.203125 71.65107727050781 9424.2353515625 71.65571594238281 9399.287109375 71.66034698486328 8952.00390625 71.66522979736328 12079.3095703125 71.66993713378906 11730.9462890625 71.67765045166016 23152.10546875 71.68458557128906 16444.509765625 71.69325256347656 14043.5703125 71.70147705078125 13567.4375 71.7124252319336 9877.83203125 71.7171401977539 5189.56396484375 71.72126770019531 9014.703125 71.72409057617188 5191.4287109375 71.72885131835938 4792.7841796875 71.73822784423828 14103.5234375 71.74368286132812 8589.291015625 71.75574493408203 11006.97265625 71.77283477783203 6158.64501953125 71.79035949707031 6955.39599609375 74.55638122558594 5623.404296875 74.70311737060547 4569.4189453125 85.16942596435547 16384.408203125 85.18354797363281 5873.95263671875 88.57513427734375 5208.0029296875 94.50953674316406 4779.0537109375 95.39157104492188 10852.8505859375 95.39937591552734 6037.3251953125 95.40484619140625 10048.1796875 95.41178131103516 7923.478515625 95.42420196533203 11208.4326171875 95.43479919433594 13746.63671875 95.4486312866211 12305.7958984375 95.45458984375 5767.69189453125 95.45931243896484 5768.71142578125 95.47726440429688 7004.28076171875 95.49050903320312 10440.2138671875 95.4989242553711 5274.455078125 95.51591491699219 10507.791015625 95.54246520996094 8457.607421875 95.57014465332031 7542.44140625 115.8883285522461 4981.86669921875 115.8909683227539 7677.3544921875 115.89909362792969 5806.0498046875 115.90248107910156 7181.2412109375 115.91754150390625 8401.0693359375 115.9211654663086 9637.478515625 115.92577362060547 5755.060546875 115.93245697021484 11302.466796875 115.93634796142578 11109.373046875 115.9405517578125 8511.2275390625 115.94400024414062 10052.5732421875 115.94825744628906 9317.0400390625 115.95132446289062 14204.8076171875 115.95596313476562 8715.1015625 115.95940399169922 10915.4833984375 115.96284484863281 14608.5556640625 115.9665756225586 15058.6943359375 115.9710922241211 11205.40625 115.97415161132812 15464.486328125 115.97793579101562 16610.568359375 115.98220825195312 14659.7919921875 115.98543548583984 18832.09375 115.98944091796875 18102.224609375 115.99332427978516 19394.548828125 115.99676513671875 23257.158203125 116.00413513183594 34387.4453125 116.01179504394531 33249.96875 116.01634216308594 27123.05078125 116.0196533203125 34982.109375 116.02322387695312 44299.09375 116.02741241455078 40833.5234375 116.03082275390625 54389.8828125 116.03477478027344 45324.87109375 116.03803253173828 41651.5859375 116.05105590820312 8571949.0 116.06548309326172 43154.6875 116.06851196289062 56818.5390625 116.07251739501953 45530.890625 116.0760726928711 46500.79296875 116.08006286621094 36164.5 116.08415222167969 28996.23046875 116.08732604980469 35323.515625 116.09149932861328 27947.3203125 116.0948486328125 34208.9375 116.10226440429688 28851.15234375 116.10668182373047 18725.806640625 116.11019134521484 20055.525390625 116.11398315429688 18738.892578125 116.11811065673828 15171.306640625 116.12144470214844 17786.095703125 116.12541198730469 15189.525390625 116.12908935546875 15148.0234375 116.13362121582031 11150.5498046875 116.13642883300781 16614.5859375 116.14422607421875 12108.5458984375 116.14779663085938 16249.6826171875 116.1525650024414 8066.93896484375 116.15576171875 9776.9404296875 116.1592025756836 12819.099609375 116.16758728027344 7950.40869140625 116.17048645019531 10250.236328125 116.17793273925781 13011.744140625 116.18624877929688 6727.47509765625 116.1897201538086 7473.20947265625 116.19329071044922 9580.6171875 116.22077178955078 5756.1806640625 116.22373962402344 7252.5634765625 116.2271957397461 7540.869140625 116.413330078125 12128.033203125 121.44464874267578 5230.791015625 122.90123748779297 4711.52392578125 131.2715301513672 7522.984375 133.26345825195312 7322.10205078125 133.28814697265625 16336.044921875 133.311767578125 9556.0205078125 133.3341827392578 6327.06005859375 133.37591552734375 6136.81884765625 133.38998413085938 5393.712890625 133.42056274414062 5227.04736328125 136.73435974121094 5563.42578125 151.69285583496094 5428.36865234375 160.04132080078125 8440.7548828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677654 PEPMASS=160.040939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677654 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677654 SCANS=842 55.72710037231445 8180.48486328125 55.7301025390625 9800.75 55.73357009887695 12658.9306640625 55.73664474487305 6272.12060546875 55.73921585083008 10690.8466796875 55.74163818359375 21921.42578125 55.74559783935547 24791.970703125 55.753334045410156 24894.916015625 55.757816314697266 26489.64453125 55.76243591308594 15248.724609375 55.76624298095703 15841.4599609375 55.768558502197266 12021.080078125 55.772491455078125 29277.4375 55.77585220336914 27282.927734375 55.780555725097656 15796.9609375 55.78490447998047 8879.56640625 55.788063049316406 9090.037109375 55.791160583496094 14799.4853515625 55.79716110229492 19371.294921875 55.80023956298828 11070.765625 55.8029899597168 9858.4658203125 55.80617141723633 16697.435546875 55.809688568115234 12903.4521484375 55.8127326965332 8046.86669921875 55.8143196105957 5606.0859375 55.817718505859375 16833.681640625 55.82199478149414 7687.89111328125 55.82526779174805 10241.279296875 55.829654693603516 16603.009765625 55.83746337890625 10312.142578125 55.841392517089844 12991.546875 55.84988784790039 7656.20361328125 55.85369873046875 7946.501953125 55.865386962890625 5838.58056640625 67.8153305053711 4833.919921875 69.66163635253906 6313.9169921875 71.5906753540039 12273.8505859375 71.59550476074219 11381.4248046875 71.59964752197266 12000.658203125 71.60796356201172 18904.4375 71.61450958251953 17350.97265625 71.62103271484375 9146.6552734375 71.62642669677734 13427.830078125 71.63392639160156 19380.181640625 71.64543914794922 10415.591796875 71.65250396728516 11587.1416015625 71.67171478271484 12487.65234375 71.6788101196289 9231.216796875 71.68323516845703 7970.70703125 71.68929290771484 7526.2294921875 71.69601440429688 10617.5244140625 71.70044708251953 12509.3154296875 71.71363830566406 7165.62109375 71.71793365478516 6854.1669921875 85.1658935546875 9057.9052734375 85.16991424560547 7512.78515625 85.17237091064453 6408.60791015625 86.49079132080078 5272.6181640625 91.76884460449219 6011.50146484375 95.30903625488281 6300.4453125 95.32844543457031 6808.4111328125 95.33478546142578 11198.845703125 95.34174346923828 9624.2607421875 95.34984588623047 9228.806640625 95.35945892333984 8978.7373046875 95.36781311035156 11682.1826171875 95.38310241699219 8775.806640625 95.39466094970703 10150.763671875 95.4236068725586 11326.8759765625 95.43714904785156 10177.4453125 95.45114135742188 4397.96533203125 95.45635223388672 4977.009765625 95.46420288085938 5544.1865234375 102.72494506835938 6981.80810546875 110.68569946289062 4249.39599609375 115.07674407958984 4754.19287109375 115.60662841796875 4609.45556640625 115.68791961669922 12840.7890625 115.77841186523438 6276.23876953125 115.78141021728516 5950.2587890625 115.84288024902344 5237.90966796875 115.84571838378906 9844.30859375 115.85775756835938 5693.67724609375 115.86097717285156 8246.578125 115.86546325683594 6727.390625 115.86833190917969 10036.8818359375 115.88780212402344 8682.3544921875 115.8910140991211 9512.24609375 115.89498901367188 8971.708984375 115.89877319335938 9383.6015625 115.90264892578125 9142.400390625 115.90617370605469 11224.076171875 115.91361236572266 14597.2138671875 115.91783142089844 9962.1962890625 115.92127227783203 12442.7314453125 115.92863464355469 15219.78515625 115.93331909179688 11155.4990234375 115.93619537353516 18538.716796875 115.94379425048828 16865.865234375 115.95127868652344 19734.119140625 115.95623779296875 12983.970703125 115.95889282226562 21298.068359375 115.96302795410156 16796.30078125 115.96704864501953 16649.24609375 115.9702377319336 22566.595703125 115.97440338134766 17913.271484375 115.9786376953125 18083.009765625 115.98161315917969 25358.240234375 115.98556518554688 23831.12890625 115.98965454101562 23603.20703125 115.9929428100586 31277.841796875 115.99775695800781 23263.16015625 116.00057983398438 33016.2890625 116.00435638427734 38467.33203125 116.0082778930664 36208.14453125 116.01237487792969 36370.51171875 116.01573181152344 46971.203125 116.01944732666016 54214.34765625 116.02427673339844 41857.234375 116.02706909179688 65387.15234375 116.03082275390625 72098.9921875 116.03465270996094 68275.4296875 116.03816986083984 44150.23046875 116.05111694335938 11114233.0 116.06494903564453 71487.921875 116.06867980957031 74297.53125 116.07241821289062 61349.328125 116.07664489746094 49052.9375 116.07972717285156 66026.984375 116.08409118652344 41891.55859375 116.08749389648438 42029.12109375 116.09122467041016 42024.04296875 116.09505462646484 37493.984375 116.09913635253906 27956.9140625 116.10270690917969 28972.900390625 116.10633850097656 31083.01171875 116.11038970947266 24747.552734375 116.11397552490234 26156.369140625 116.1177978515625 25075.146484375 116.12158966064453 21322.193359375 116.1259765625 17715.908203125 116.12886810302734 25767.48828125 116.1335220336914 15660.591796875 116.13652801513672 21587.548828125 116.14048767089844 17943.63671875 116.1448974609375 12843.4248046875 116.14788055419922 17854.91796875 116.15213775634766 13397.68359375 116.15547943115234 16797.111328125 116.15968322753906 12866.931640625 116.16299438476562 16983.81640625 116.1677017211914 9279.796875 116.17070770263672 12731.94140625 116.17452239990234 12374.916015625 116.17851257324219 10719.931640625 116.1820068359375 12812.857421875 116.18607330322266 9811.9267578125 116.1899642944336 10084.1025390625 116.19324493408203 12556.1494140625 116.19759368896484 8192.5654296875 116.20097351074219 9653.5205078125 116.20832824707031 13655.0693359375 116.21587371826172 12423.732421875 116.22041320800781 7563.07373046875 116.22380828857422 9012.9033203125 116.22744750976562 7989.2958984375 116.25420379638672 7231.61083984375 116.25765228271484 7720.8828125 116.40965270996094 7800.9677734375 116.41587829589844 12022.416015625 118.71160888671875 5263.77783203125 124.32207489013672 5356.67578125 131.2710418701172 9501.2421875 133.15371704101562 6770.98486328125 133.16445922851562 9524.7490234375 133.18148803710938 8366.0400390625 133.1937255859375 6845.4716796875 133.2042999267578 5898.0322265625 133.21725463867188 6108.80712890625 133.22816467285156 9406.5166015625 133.24301147460938 6116.70263671875 133.25511169433594 5420.60986328125 133.298095703125 9381.2138671875 137.5264434814453 5145.4931640625 137.55250549316406 6516.0986328125 141.6810760498047 4405.86767578125 152.4753875732422 4620.3212890625 155.6691131591797 4799.2109375 157.4660186767578 7156.056640625 160.04103088378906 196903.75 END IONS BEGIN IONS TITLE=CCMSLIB00006677655 PEPMASS=160.040863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677655 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677655 SCANS=818 55.79595947265625 12284.123046875 55.79930877685547 8463.845703125 55.803070068359375 8154.6357421875 55.80763244628906 27723.6015625 55.81084442138672 23306.591796875 55.81312942504883 10989.4609375 55.81598663330078 18557.453125 55.818748474121094 32317.998046875 55.82282638549805 23905.275390625 55.82715606689453 26636.228515625 55.83062744140625 11904.087890625 55.83333969116211 20586.04296875 55.83637237548828 9561.615234375 55.84053421020508 16300.2353515625 55.844547271728516 16926.466796875 55.84638214111328 19543.375 55.84965133666992 11151.4560546875 55.85405731201172 10951.8056640625 55.858177185058594 15677.1845703125 55.86115646362305 7340.8466796875 55.86521911621094 14500.5927734375 55.86799240112305 17696.57421875 55.870697021484375 6668.4482421875 55.87215805053711 7898.11279296875 55.876258850097656 14704.416015625 55.88035583496094 18178.564453125 55.88383483886719 8888.537109375 55.88748550415039 12563.376953125 55.89263916015625 12784.71484375 55.89601135253906 8990.9794921875 55.90010070800781 8589.1572265625 55.90464401245117 8091.23291015625 55.90815734863281 6888.30908203125 55.91094970703125 7020.8173828125 55.91304397583008 7892.8515625 55.917049407958984 6884.46435546875 67.36296844482422 5744.09765625 71.67708587646484 12232.419921875 71.68082427978516 15599.197265625 71.68773651123047 11587.212890625 71.69219970703125 16523.197265625 71.69799041748047 19025.619140625 71.70578002929688 20205.599609375 71.71004486083984 5135.55419921875 71.71249389648438 12898.525390625 71.72403717041016 12212.4072265625 71.73139190673828 13990.2099609375 71.74261474609375 11426.10546875 71.74918365478516 9572.6337890625 71.76057434082031 10395.09765625 71.7643814086914 11096.7626953125 71.77033996582031 6594.8857421875 71.7754898071289 4516.3896484375 71.77855682373047 7027.9716796875 71.78242492675781 12118.3955078125 71.78718566894531 11205.193359375 71.79151916503906 6065.130859375 71.79623413085938 6200.32958984375 71.79993438720703 5965.61962890625 85.1579360961914 8192.3564453125 85.16539764404297 14566.232421875 94.17656707763672 4878.32763671875 95.42411804199219 7539.791015625 95.4400634765625 9948.9287109375 95.44686889648438 13952.302734375 95.45398712158203 12038.935546875 95.46240234375 8585.5595703125 95.46732330322266 9124.439453125 95.47317504882812 12112.4208984375 95.48217010498047 4998.33837890625 95.4884262084961 6552.83349609375 95.49237823486328 6625.72900390625 95.50115203857422 13172.8125 95.51907348632812 8387.330078125 95.52801513671875 6749.482421875 95.54679107666016 8385.54296875 95.55316162109375 5382.7568359375 95.56048583984375 5958.65869140625 95.57473754882812 9101.6123046875 95.57977294921875 6961.60595703125 95.58690643310547 5180.05419921875 95.60111999511719 7846.26904296875 98.49540710449219 5582.75830078125 114.06742858886719 4717.50244140625 115.14399719238281 5366.81396484375 116.03135681152344 7106.564453125 116.03449249267578 9949.8212890625 116.05101776123047 1743430.5 116.07201385498047 12694.9990234375 116.08334350585938 9732.56640625 128.64517211914062 6659.31103515625 133.2974395751953 8455.72265625 133.3098907470703 10463.2021484375 133.33140563964844 7331.8193359375 133.35617065429688 11189.388671875 133.37045288085938 6837.6572265625 133.38775634765625 7518.56298828125 133.39984130859375 5843.69775390625 133.41944885253906 10859.328125 133.4318084716797 5621.47998046875 133.46437072753906 7972.38623046875 137.9197540283203 5331.455078125 146.3080291748047 4949.248046875 166.4527587890625 6178.43310546875 166.55380249023438 5108.6552734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677656 PEPMASS=321.087646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_2_carboxylic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_2_carboxylic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C=C(N2)C(=O)O INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12) INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N PUBMED=72899.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677656 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677656 SCANS=827 76.83214569091797 4763.46484375 85.1761474609375 18906.107421875 86.49842071533203 4345.55322265625 89.58289337158203 4658.0380859375 95.42581939697266 5043.38232421875 95.4446792602539 7338.2685546875 95.45088958740234 9133.6982421875 95.45890808105469 9940.5 95.46548461914062 6864.197265625 95.4755859375 6806.80859375 95.4870376586914 9432.171875 95.49977111816406 6080.75244140625 95.51580810546875 10222.3271484375 95.53145599365234 6637.82958984375 95.54198455810547 16404.5859375 95.5618896484375 7451.853515625 95.56884002685547 5328.68310546875 95.59185791015625 6668.4443359375 95.620849609375 5304.212890625 106.09938049316406 5617.04296875 113.51788330078125 5363.86767578125 115.16915130615234 5447.31689453125 133.30673217773438 6694.40283203125 133.3225860595703 10286.50390625 133.35337829589844 7981.86865234375 133.3618621826172 6631.92822265625 133.37513732910156 9907.17578125 133.39276123046875 7521.04248046875 133.41253662109375 8917.1396484375 133.45387268066406 4711.53515625 133.4573516845703 4864.37744140625 133.4729766845703 6126.15234375 133.5269775390625 5036.71240234375 154.42970275878906 5252.77490234375 154.82974243164062 4972.7236328125 160.7138214111328 4152.2666015625 166.44920349121094 7164.66259765625 166.60142517089844 4603.27392578125 174.95791625976562 5049.3232421875 179.08218383789062 6038.421875 191.0826873779297 12309.0634765625 191.0935821533203 17368.818359375 191.1065673828125 17742.72265625 191.1178741455078 16836.927734375 191.1392059326172 10973.875 192.32638549804688 5821.96630859375 197.07882690429688 5256.71630859375 198.5879364013672 8382.763671875 199.1490936279297 9061.5302734375 199.2008056640625 9324.6376953125 199.2292022705078 5943.4287109375 199.24185180664062 6361.22021484375 199.29075622558594 15478.80859375 199.31773376464844 8588.947265625 199.36984252929688 10988.765625 199.3922882080078 10467.283203125 199.4766845703125 8896.8076171875 199.49191284179688 4512.2880859375 199.5557861328125 6359.41259765625 205.49468994140625 6537.0927734375 233.912841796875 4877.1630859375 246.31948852539062 4724.8046875 256.5330810546875 4940.58349609375 260.08038330078125 10907.4140625 271.214111328125 9993.5595703125 273.60577392578125 7049.47802734375 279.7691650390625 5376.05908203125 280.02545166015625 5986.51318359375 283.86212158203125 13091.9921875 290.4439392089844 4922.12890625 329.1708068847656 7508.19287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677657 PEPMASS=173.071793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677657 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677657 SCANS=701 55.2905158996582 5490.69580078125 55.29323959350586 9132.798828125 55.29707717895508 7232.4013671875 55.3048095703125 24191.32421875 55.308799743652344 20336.0390625 55.3159294128418 36185.81640625 55.32062530517578 27321.76953125 55.32750701904297 28879.42578125 55.33036804199219 27990.01953125 55.33591842651367 18091.73828125 55.34056091308594 21460.443359375 55.34370422363281 21003.427734375 55.349796295166016 9325.7236328125 55.35489273071289 14432.1787109375 55.35805892944336 11232.64453125 55.36122131347656 8143.30712890625 55.364166259765625 12301.6435546875 55.36514663696289 13099.7939453125 55.37028121948242 17865.40625 55.3726692199707 5546.41064453125 55.376983642578125 15686.087890625 55.38037109375 11185.1865234375 55.382205963134766 20722.06640625 55.384456634521484 5968.01318359375 55.38869094848633 15161.826171875 55.394161224365234 15867.6083984375 55.40068435668945 11143.2568359375 55.40386962890625 5953.521484375 55.40625762939453 9742.6328125 55.41301727294922 5873.56298828125 55.41590881347656 5233.052734375 55.418060302734375 7703.71826171875 55.42485046386719 8708.2265625 64.10945892333984 5326.4384765625 70.96569061279297 4969.5478515625 71.03514862060547 11355.3681640625 71.0398178100586 11239.19140625 71.04703521728516 15561.5732421875 71.05272674560547 19716.150390625 71.05670166015625 12676.2763671875 71.06285858154297 20336.80078125 71.06651306152344 14541.27734375 71.07616424560547 10125.919921875 71.08250427246094 17498.51171875 71.08587646484375 12897.9892578125 71.09403991699219 7205.63623046875 71.09745788574219 5755.45068359375 71.10090637207031 9864.072265625 71.1072998046875 6247.43798828125 71.1119155883789 7506.7734375 71.11798095703125 16398.3046875 71.1253433227539 6941.52978515625 71.13507843017578 13160.0009765625 71.13985443115234 7546.4541015625 71.1423568725586 9004.7451171875 71.1473159790039 6362.6064453125 71.15296173095703 5717.36279296875 71.17008972167969 5573.41748046875 73.09806060791016 4707.79833984375 73.55068969726562 5008.8583984375 85.2777328491211 19764.896484375 85.29295349121094 4859.2978515625 85.51334381103516 5155.40283203125 91.68413543701172 5755.89208984375 94.57078552246094 6889.38427734375 94.5831527709961 10905.591796875 94.59058380126953 11632.474609375 94.59809875488281 15286.0439453125 94.60612487792969 13926.7626953125 94.61180877685547 16267.6015625 94.618408203125 5254.90380859375 94.62586975097656 5817.8994140625 94.63446044921875 6944.3759765625 94.642333984375 5697.44384765625 94.65251922607422 9311.27734375 94.6766128540039 5716.48681640625 94.68195343017578 4268.951171875 94.69066619873047 12351.4716796875 94.70658111572266 7240.376953125 94.71733093261719 10972.52734375 94.73384857177734 4298.0400390625 110.74629974365234 5379.36669921875 111.71165466308594 5013.22900390625 121.22128295898438 4955.15087890625 130.06610107421875 431055.40625 132.11427307128906 10850.455078125 132.1256103515625 7736.6533203125 132.1372833251953 8135.7919921875 132.1593475341797 9710.9736328125 132.17333984375 8502.642578125 132.21104431152344 8587.5537109375 132.2554168701172 9701.9912109375 132.2976531982422 5729.81005859375 132.3424835205078 5808.26220703125 133.51962280273438 5187.39208984375 145.38690185546875 4903.06005859375 146.0604705810547 9040.341796875 147.75027465820312 5126.0986328125 148.30596923828125 5415.474609375 154.22274780273438 4866.20166015625 166.55836486816406 8159.81591796875 183.92918395996094 5118.66845703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677658 PEPMASS=173.072006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_plasma_neg_rep1_190201143323.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677658 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677658 SCANS=678 55.27277755737305 6582.4560546875 55.27777099609375 7019.86083984375 55.28138732910156 14357.1455078125 55.284332275390625 22577.568359375 55.286903381347656 9683.458984375 55.28916549682617 9368.9541015625 55.29326629638672 23335.529296875 55.296104431152344 34104.546875 55.30152130126953 24712.080078125 55.30404281616211 18081.08203125 55.30866622924805 8452.2578125 55.31116485595703 17668.591796875 55.31354904174805 30400.359375 55.316429138183594 24751.4609375 55.318321228027344 25897.296875 55.32345199584961 14445.4501953125 55.326290130615234 16928.56640625 55.32884216308594 8385.1357421875 55.33418273925781 17513.7265625 55.33783721923828 11330.6875 55.34032440185547 14162.384765625 55.34739685058594 17629.9609375 55.35413360595703 5514.79150390625 55.356048583984375 9706.7724609375 55.35947799682617 22127.884765625 55.36812973022461 9521.970703125 55.37159729003906 19560.015625 55.37974548339844 8026.64794921875 55.38367462158203 14943.7001953125 55.395668029785156 11662.2294921875 55.40767288208008 7679.7353515625 65.47480010986328 4390.9482421875 66.4760971069336 5538.18603515625 71.00325012207031 6094.4619140625 71.00736999511719 6781.673828125 71.01626586914062 6606.3896484375 71.02023315429688 18220.166015625 71.02409362792969 16354.525390625 71.0283432006836 16987.966796875 71.03771209716797 7976.40673828125 71.04127502441406 10903.537109375 71.04580688476562 22451.20703125 71.04946899414062 10703.3349609375 71.05545806884766 17615.802734375 71.06507873535156 8833.7265625 71.07697296142578 9132.255859375 71.08077239990234 12753.0087890625 71.09029388427734 10852.625 71.09552764892578 8682.9638671875 71.10789489746094 8284.283203125 71.11293029785156 11244.5908203125 71.1246109008789 6378.95751953125 71.13079833984375 7159.1552734375 71.14188385009766 5575.884765625 71.1476821899414 5166.25146484375 71.4652328491211 4676.154296875 74.8144760131836 4723.52099609375 85.29363250732422 9239.328125 85.30046844482422 12519.3076171875 85.7861099243164 4752.61376953125 86.18212890625 5044.4677734375 92.12198638916016 5074.1865234375 93.61112213134766 4844.8984375 94.5460205078125 11309.087890625 94.55230712890625 14257.6025390625 94.55987548828125 9630.091796875 94.57278442382812 6215.22216796875 94.57832336425781 17818.58203125 94.5851058959961 13458.296875 94.59919738769531 11112.82421875 94.61386108398438 9170.298828125 94.63846588134766 6876.93798828125 94.6541519165039 6132.04638671875 94.66397094726562 9980.85546875 94.67411041259766 7026.3779296875 94.71721649169922 7064.4345703125 108.10272979736328 4749.89599609375 113.43407440185547 4700.22705078125 128.0503387451172 8493.4462890625 130.06619262695312 548738.0 131.2215118408203 7869.01806640625 131.2365264892578 5230.7431640625 132.04666137695312 8405.455078125 132.0613250732422 7085.67333984375 132.0738983154297 4998.36279296875 132.0912322998047 12213.03125 132.1236114501953 6296.3125 132.1296844482422 5896.2607421875 132.1456298828125 12245.619140625 132.15940856933594 7475.8984375 132.18988037109375 6543.76123046875 132.20408630371094 5483.8515625 133.31552124023438 4656.3349609375 134.4606475830078 5528.23779296875 144.04611206054688 8234.98046875 145.21243286132812 5228.3173828125 146.0614776611328 7119.05224609375 157.15176391601562 4771.60302734375 166.63046264648438 9161.173828125 170.79632568359375 4884.8046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677659 PEPMASS=173.071838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677659 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677659 SCANS=684 55.38763427734375 6561.4140625 55.39027404785156 11843.5302734375 55.393577575683594 10772.8642578125 55.39971923828125 12622.931640625 55.402099609375 35305.328125 55.40565490722656 18678.197265625 55.40929412841797 13659.6298828125 55.413414001464844 37561.27734375 55.41681671142578 9304.1572265625 55.41992950439453 20120.66796875 55.42267990112305 25057.275390625 55.42471694946289 9464.158203125 55.427040100097656 7863.6904296875 55.43013381958008 18797.673828125 55.43256759643555 31289.568359375 55.4359016418457 15158.9609375 55.44488525390625 9326.021484375 55.450347900390625 15978.955078125 55.45426559448242 13180.62890625 55.45699691772461 19086.552734375 55.462833404541016 19320.734375 55.46845245361328 19507.080078125 55.47557830810547 11313.6259765625 55.4801139831543 15714.3564453125 55.48228454589844 7560.708984375 55.488426208496094 13970.3994140625 55.49184036254883 9915.791015625 55.494384765625 6556.341796875 55.50010299682617 11005.4267578125 55.503875732421875 8821.416015625 55.511627197265625 5736.34228515625 55.515419006347656 4581.2861328125 55.524410247802734 6147.85986328125 58.187076568603516 4568.96142578125 60.03718185424805 5462.93212890625 62.697349548339844 4424.3232421875 66.83857727050781 6753.791015625 68.31522369384766 6059.41796875 71.13793182373047 7084.5830078125 71.15506744384766 13226.26171875 71.15824890136719 11575.01171875 71.16564178466797 7417.53173828125 71.17413330078125 22700.814453125 71.18135070800781 6478.67529296875 71.18457794189453 17036.779296875 71.19136047363281 6443.17529296875 71.19609832763672 14392.3984375 71.19881439208984 13304.9140625 71.20673370361328 11092.376953125 71.21358489990234 8927.2578125 71.21867370605469 9156.8740234375 71.22554016113281 10942.6787109375 71.23102569580078 15598.5478515625 71.2365951538086 9962.9697265625 71.24800872802734 6482.1328125 71.2549819946289 6413.43994140625 71.26319885253906 9654.705078125 71.27246856689453 6990.05810546875 71.27539825439453 4358.50439453125 71.28215789794922 5603.8544921875 71.2987060546875 6867.23583984375 71.31558990478516 5419.46875 77.06879425048828 4096.7275390625 77.58660125732422 4643.33349609375 85.27385711669922 7904.25439453125 85.2799072265625 13261.8828125 85.28654479980469 5864.23779296875 85.29427337646484 7029.73095703125 85.86614990234375 4857.990234375 85.87425994873047 5236.8828125 86.7118911743164 5891.23583984375 90.7370376586914 5137.7734375 94.72819519042969 9604.5029296875 94.73493957519531 8277.8701171875 94.75376892089844 18526.79296875 94.76251220703125 7275.61083984375 94.76837158203125 11010.9755859375 94.77910614013672 12392.251953125 94.78520965576172 7896.7294921875 94.80245971679688 10684.9638671875 94.810546875 6096.87548828125 94.82107543945312 8021.31103515625 94.83013153076172 8459.9765625 94.83847045898438 7345.73046875 94.84895324707031 9199.87890625 94.86239624023438 5720.31201171875 94.87577819824219 7723.22119140625 94.8843002319336 4480.3408203125 94.88967895507812 5336.0751953125 96.24531555175781 4258.12158203125 117.42999267578125 4698.783203125 126.01388549804688 5582.69775390625 128.05088806152344 13197.91015625 130.066162109375 874290.3125 130.69583129882812 5654.4501953125 131.1966094970703 9805.587890625 132.33172607421875 13823.49609375 132.34461975097656 10214.7568359375 132.36093139648438 7517.3408203125 132.37498474121094 9361.2626953125 132.39874267578125 6300.845703125 132.41043090820312 11334.212890625 132.43128967285156 8716.2822265625 132.4454345703125 5092.0810546875 132.4702606201172 4939.01708984375 132.47442626953125 4837.6142578125 132.48947143554688 5860.931640625 141.2687225341797 5445.369140625 144.04428100585938 9198.419921875 146.06021118164062 9483.0146484375 158.9538116455078 4699.5205078125 166.53880310058594 10358.41796875 169.0727081298828 5616.44091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677660 PEPMASS=173.072067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_plasma_neg_rep3_190201150533.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677660 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677660 SCANS=690 55.05134963989258 7827.01220703125 55.06008529663086 11281.12890625 55.06288528442383 19958.44921875 55.06551742553711 18154.900390625 55.07245635986328 26078.203125 55.074501037597656 26818.908203125 55.08110046386719 22892.01171875 55.08430099487305 27351.439453125 55.09025192260742 21215.005859375 55.093284606933594 30155.060546875 55.096134185791016 18910.291015625 55.099769592285156 24865.671875 55.102989196777344 16942.318359375 55.10664367675781 14050.419921875 55.11408996582031 20507.46875 55.118019104003906 9272.9814453125 55.12311935424805 6571.84521484375 55.12644958496094 13024.630859375 55.13104248046875 12688.216796875 55.13536071777344 15067.89453125 55.13920974731445 14822.787109375 55.142974853515625 11599.7744140625 55.147369384765625 11832.8037109375 55.151371002197266 13233.1220703125 55.15453338623047 7345.5029296875 55.15913772583008 8473.875 55.162864685058594 11858.2333984375 55.1748161315918 9269.1201171875 55.186859130859375 4898.041015625 70.71868896484375 8179.63037109375 70.72283935546875 11763.7158203125 70.7287368774414 7041.65673828125 70.73644256591797 18812.365234375 70.7460708618164 12997.9111328125 70.75020599365234 7724.728515625 70.75366973876953 8750.1396484375 70.75862884521484 10653.025390625 70.76284790039062 23658.169921875 70.7734375 20120.05078125 70.7822265625 11320.49609375 70.78780364990234 6698.6640625 70.79286193847656 12706.8349609375 70.79789733886719 7749.92626953125 70.80375671386719 7268.53662109375 70.80657196044922 8058.46435546875 70.8136215209961 12024.728515625 70.824462890625 9093.302734375 70.83070373535156 10857.4453125 70.84152221679688 7924.22607421875 70.84883117675781 5344.982421875 70.8587417602539 7016.03955078125 70.87627410888672 5288.078125 73.88151550292969 4496.48046875 74.2190933227539 6275.310546875 85.27972412109375 5127.65966796875 85.28759765625 6650.12939453125 85.29256439208984 14714.841796875 85.30593872070312 7282.0 85.32051086425781 5566.4150390625 85.34650421142578 4797.26025390625 85.3909912109375 4439.38623046875 86.84263610839844 4509.28466796875 88.42317199707031 5072.86572265625 94.14685821533203 5746.11962890625 94.17363739013672 9475.685546875 94.1827621459961 10519.1640625 94.19458770751953 9758.833984375 94.2022705078125 12614.3134765625 94.20861053466797 12309.9755859375 94.21795654296875 8757.853515625 94.2239761352539 13085.72265625 94.23819732666016 5501.8974609375 94.26048278808594 8558.51171875 94.27058410644531 6314.91455078125 94.27621459960938 7245.29443359375 94.28714752197266 7087.458984375 94.30241394042969 7872.396484375 94.32396697998047 6396.25146484375 114.35436248779297 4980.6845703125 128.05157470703125 5997.4072265625 130.06622314453125 552001.1875 131.35581970214844 8616.2890625 131.5202178955078 6132.56689453125 131.52597045898438 8266.19140625 131.5387725830078 6434.64990234375 131.56622314453125 11497.7548828125 131.60118103027344 7051.89453125 131.62716674804688 6388.1591796875 131.67791748046875 7360.74951171875 131.7200927734375 4960.41796875 135.64207458496094 4796.57421875 142.1363983154297 5024.5888671875 144.04586791992188 7175.06787109375 146.1497344970703 5431.44287109375 153.1195831298828 4538.47119140625 153.88870239257812 4707.72216796875 166.15753173828125 5462.32080078125 180.99224853515625 5229.58251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677661 PEPMASS=173.072479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677661 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677661 SCANS=707 53.22248840332031 5583.36328125 56.056514739990234 5412.31396484375 56.06288528442383 6505.61181640625 56.06447219848633 5630.9365234375 56.06886291503906 14441.03125 56.07200622558594 22831.796875 56.07466506958008 12222.439453125 56.07649230957031 9111.48828125 56.082557678222656 29834.302734375 56.08513259887695 28924.865234375 56.08869171142578 16111.119140625 56.09104919433594 12842.16015625 56.094154357910156 9372.169921875 56.097450256347656 18522.6171875 56.100399017333984 38012.0546875 56.10373306274414 9584.3505859375 56.10725784301758 27014.78125 56.111289978027344 7614.40380859375 56.11381149291992 10332.986328125 56.11996841430664 15375.6767578125 56.12495422363281 18547.333984375 56.12892150878906 6273.9541015625 56.136940002441406 23319.822265625 56.14147186279297 10003.951171875 56.14363479614258 12757.3759765625 56.148563385009766 15457.9755859375 56.15333557128906 7704.7373046875 56.15607833862305 11843.20703125 56.16062545776367 13169.998046875 56.16840744018555 8818.802734375 56.172142028808594 8051.40966796875 56.17373275756836 6303.857421875 56.17625045776367 4263.0390625 56.177242279052734 4530.384765625 56.18046188354492 8544.2255859375 56.184532165527344 5358.22119140625 56.23776626586914 4707.5341796875 71.35700225830078 4810.05126953125 72.0153579711914 8985.09375 72.01948547363281 9388.5 72.02455139160156 5908.21435546875 72.02644348144531 5173.83740234375 72.03410339355469 19026.712890625 72.04190063476562 7955.08251953125 72.04692840576172 7629.69970703125 72.05218505859375 17789.83984375 72.05664825439453 21378.634765625 72.06659698486328 17607.62890625 72.07581329345703 7530.57421875 72.092041015625 14650.3701171875 72.09810638427734 10383.7978515625 72.10202026367188 5815.04296875 72.1092529296875 10307.9462890625 72.1153793334961 7987.36328125 72.11981201171875 7889.97705078125 72.12670135498047 9379.498046875 72.13052368164062 7280.62646484375 72.13485717773438 6068.84326171875 72.14398956298828 5646.529296875 74.33782196044922 5087.7412109375 85.16761779785156 4975.4990234375 85.17425537109375 13969.5439453125 85.18012237548828 5831.1884765625 86.22985076904297 6255.3974609375 95.88229370117188 6224.70166015625 95.8982925415039 13706.3759765625 95.90827178955078 7777.08544921875 95.91552734375 5807.30078125 95.92430877685547 17523.41015625 95.93353271484375 10322.6826171875 95.94149017333984 8773.6396484375 95.94615173339844 10155.1943359375 95.95860290527344 7528.91259765625 95.96383666992188 6939.4619140625 95.98541259765625 8445.560546875 95.99430084228516 10339.626953125 96.01660919189453 5427.34521484375 96.02188110351562 10643.265625 96.02932739257812 4020.09130859375 96.0322265625 4456.09619140625 96.67810821533203 4793.541015625 111.45288848876953 4633.29443359375 120.04825592041016 4872.7001953125 121.72020721435547 5520.7109375 122.83503723144531 5244.41748046875 130.06655883789062 698023.4375 131.2708282470703 12696.287109375 133.92979431152344 8599.0546875 133.9449005126953 10053.1171875 133.95628356933594 7960.82958984375 133.97312927246094 13220.8037109375 133.98660278320312 7607.78173828125 134.00335693359375 8118.89013671875 134.03102111816406 7024.2373046875 134.0411834716797 7998.05078125 134.08001708984375 7164.33740234375 134.08578491210938 7218.79345703125 144.04518127441406 10543.3671875 146.06222534179688 5723.3759765625 157.4656219482422 7122.771484375 159.35362243652344 5061.81787109375 166.2744140625 7717.7919921875 169.72889709472656 4746.78564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677662 PEPMASS=173.072479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_urine_neg_rep1_190204155946.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677662 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677662 SCANS=678 55.2093391418457 9238.4189453125 55.21244812011719 13359.9658203125 55.21830749511719 15928.94140625 55.221534729003906 24703.548828125 55.22425842285156 32166.12109375 55.22970962524414 23242.0234375 55.23617172241211 32816.96484375 55.23942565917969 11680.3203125 55.242340087890625 10521.015625 55.245113372802734 44008.76171875 55.250789642333984 8415.1806640625 55.25334930419922 11553.654296875 55.25542068481445 11222.30859375 55.257957458496094 16912.833984375 55.261024475097656 20286.86328125 55.263275146484375 13602.478515625 55.26877975463867 20687.236328125 55.27320098876953 8052.79345703125 55.27736282348633 8104.47998046875 55.28042984008789 18023.0234375 55.28239440917969 18105.8203125 55.287418365478516 5454.88232421875 55.29427719116211 19177.685546875 55.29924011230469 6517.58056640625 55.30385208129883 5662.14013671875 55.30630111694336 12684.8193359375 55.307769775390625 10051.861328125 55.31093215942383 8248.154296875 55.31826400756836 11880.44140625 55.33011245727539 8368.7158203125 55.34359359741211 5835.94677734375 65.25997161865234 4112.8623046875 67.982666015625 4477.0986328125 70.90997314453125 6746.67138671875 70.92265319824219 9216.810546875 70.92715454101562 19556.4921875 70.93052673339844 4698.41748046875 70.9352798461914 8092.974609375 70.9375991821289 6459.41650390625 70.94473266601562 23268.669921875 70.95314025878906 15918.9267578125 70.95792388916016 18366.646484375 70.9733657836914 14023.279296875 70.98127746582031 17245.103515625 70.98760986328125 6107.4599609375 70.99407958984375 13839.05078125 70.99900817871094 5872.02685546875 71.01199340820312 18648.33203125 71.02941131591797 11787.63671875 71.04661560058594 8522.46484375 85.16576385498047 4714.71484375 85.2147216796875 14754.8623046875 85.22862243652344 6129.505859375 94.42115020751953 10031.193359375 94.4265365600586 4928.79296875 94.4370346069336 8432.40625 94.451416015625 15999.9794921875 94.46124267578125 8166.892578125 94.4688491821289 9573.63671875 94.48603820800781 9635.56640625 94.49072265625 8772.78515625 94.50405883789062 14018.0615234375 94.52372741699219 11073.0849609375 94.53026580810547 7851.05322265625 94.55086517333984 12202.0498046875 94.5776596069336 7062.4619140625 94.60359954833984 7234.81787109375 96.63554382324219 6100.1787109375 105.3776626586914 7388.6630859375 112.9758529663086 4930.4873046875 116.91109466552734 5089.31494140625 129.0694122314453 5021.6015625 130.06658935546875 388766.09375 131.86817932128906 7434.146484375 131.9011688232422 7346.16357421875 131.91091918945312 13711.66796875 131.92086791992188 4867.44580078125 131.93016052246094 9404.9365234375 131.95811462402344 9173.89453125 131.97183227539062 8989.9443359375 131.997314453125 9035.7578125 132.03021240234375 6709.853515625 132.0424346923828 6190.87451171875 132.06480407714844 6736.1396484375 132.0722198486328 4337.78662109375 146.06130981445312 9787.84765625 154.02816772460938 4512.6728515625 157.00059509277344 4836.1962890625 166.60765075683594 8199.6767578125 170.8051300048828 5290.9375 174.66336059570312 4882.8359375 181.275146484375 4544.21484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677663 PEPMASS=173.072464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677663 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677663 SCANS=699 56.03436279296875 9595.91796875 56.03723907470703 8834.3916015625 56.043861389160156 6455.52490234375 56.046974182128906 24136.34765625 56.04853057861328 22838.435546875 56.0524787902832 13961.0869140625 56.05638885498047 13211.9765625 56.05916976928711 32772.2890625 56.06449508666992 26670.40625 56.06828308105469 22021.23828125 56.07303237915039 16707.978515625 56.07646179199219 18482.439453125 56.0797233581543 22257.0859375 56.083580017089844 17865.46875 56.08717346191406 4928.72705078125 56.08968734741211 6206.48291015625 56.09270477294922 17431.15234375 56.097023010253906 16076.947265625 56.10469055175781 25016.78125 56.109867095947266 7908.02587890625 56.11160659790039 12259.4501953125 56.11680603027344 15527.0185546875 56.12376403808594 14292.7138671875 56.12566375732422 8115.61376953125 56.12854766845703 10631.556640625 56.13608932495117 12944.703125 56.14037322998047 9323.232421875 56.148738861083984 7579.18505859375 56.1511116027832 6408.95849609375 56.15435791015625 5923.62890625 57.37467575073242 5409.099609375 57.70159912109375 5247.45361328125 67.74524688720703 4966.7353515625 67.816162109375 4219.55224609375 69.32390594482422 4668.26708984375 71.98250579833984 8970.28515625 71.98661041259766 16009.4580078125 71.99102783203125 5614.14794921875 71.99691009521484 10757.6708984375 72.0009536743164 14774.6435546875 72.0047378540039 20951.482421875 72.01424407958984 16284.5263671875 72.0216293334961 10042.8642578125 72.02621459960938 13738.2001953125 72.03118896484375 7031.2646484375 72.03736114501953 13958.2158203125 72.04560852050781 5774.10888671875 72.04950714111328 15043.11328125 72.05663299560547 7656.70849609375 72.0595703125 6105.4443359375 72.06735229492188 17563.771484375 72.07745361328125 11101.3271484375 72.08585357666016 10188.2900390625 72.09033966064453 6180.9228515625 72.09532165527344 9546.171875 72.1045913696289 8047.50048828125 72.11253356933594 6184.8486328125 73.62747955322266 5185.46826171875 80.02140045166016 5257.07470703125 85.16692352294922 6103.41455078125 85.1759033203125 8756.2763671875 85.18073272705078 17714.8046875 85.19415283203125 8047.4638671875 86.29295349121094 4830.990234375 87.2647705078125 5444.85693359375 91.51396942138672 4478.2431640625 93.56985473632812 5080.455078125 94.64225006103516 5264.73193359375 95.83013916015625 5414.99169921875 95.8376235961914 4334.603515625 95.851806640625 6624.24169921875 95.85810852050781 18308.439453125 95.8667984008789 6006.41162109375 95.87297821044922 8522.2158203125 95.87691497802734 11284.4326171875 95.88475036621094 8209.0185546875 95.89088439941406 6897.3037109375 95.8998794555664 6965.859375 95.9084243774414 8869.1240234375 95.9180679321289 5353.27978515625 95.92644500732422 6303.724609375 95.93250274658203 6360.3212890625 95.93749237060547 4625.599609375 95.94790649414062 6045.44873046875 95.95596313476562 9255.923828125 95.98418426513672 8311.640625 96.06578826904297 4813.203125 100.70484924316406 5947.994140625 112.79598236083984 4919.94091796875 128.05111694335938 16784.46875 130.05519104003906 5486.19091796875 130.0665740966797 915013.0625 131.2713623046875 9751.3427734375 133.83470153808594 5561.5498046875 133.87326049804688 8778.072265625 133.88319396972656 10439.6865234375 133.9054718017578 10485.04296875 133.91761779785156 7078.30859375 133.94195556640625 7768.08544921875 133.951416015625 7253.25341796875 133.97811889648438 9137.681640625 133.99317932128906 9875.642578125 134.02410888671875 5155.1474609375 134.03903198242188 7110.58056640625 134.06988525390625 5403.38720703125 137.43624877929688 5364.916015625 137.4690399169922 4507.638671875 139.19644165039062 5093.9228515625 144.04627990722656 9576.6728515625 144.2901153564453 5066.05322265625 145.99595642089844 5186.0556640625 146.0610809326172 11223.498046875 151.2024688720703 5389.14111328125 166.29563903808594 5898.9697265625 183.9478759765625 5952.35009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677664 PEPMASS=173.072403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_urine_neg_rep2_190204161250.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677664 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677664 SCANS=696 55.233211517333984 9904.1298828125 55.236183166503906 11606.2880859375 55.241493225097656 13920.013671875 55.247745513916016 31835.48828125 55.253143310546875 19130.6328125 55.25735855102539 20332.55078125 55.26017761230469 28389.255859375 55.26326370239258 17242.556640625 55.26954650878906 25969.619140625 55.271690368652344 26578.494140625 55.274497985839844 19784.46875 55.27751922607422 9272.4892578125 55.27996826171875 9133.841796875 55.2823600769043 15416.2841796875 55.28532791137695 8810.6328125 55.288673400878906 11399.4150390625 55.29395294189453 22641.515625 55.29813766479492 13577.3388671875 55.304039001464844 17479.126953125 55.30742263793945 12312.90234375 55.31062316894531 10411.8330078125 55.31575012207031 17969.57421875 55.32001495361328 8231.4296875 55.32278060913086 5954.5625 55.327476501464844 13623.509765625 55.33219909667969 9300.9140625 55.335533142089844 7035.31787109375 55.339378356933594 11483.8076171875 55.34440612792969 6065.833984375 55.35150909423828 6945.119140625 55.36335372924805 7423.8212890625 55.37519073486328 6578.3232421875 58.80120086669922 4514.02197265625 60.000030517578125 4550.21484375 66.47911834716797 4658.0908203125 70.95260620117188 9552.818359375 70.95728302001953 15636.34375 70.96826171875 12194.9990234375 70.97588348388672 20890.724609375 70.98123168945312 8101.376953125 70.98416137695312 10451.51171875 70.98930358886719 22381.306640625 70.99273681640625 13570.361328125 71.00775909423828 16480.16796875 71.01322174072266 5640.54833984375 71.02469635009766 14336.30078125 71.0389404296875 10564.3720703125 71.04251861572266 7691.9912109375 71.05604553222656 10519.1943359375 71.07347869873047 8212.0126953125 71.08143615722656 5147.70849609375 71.37223052978516 4431.69873046875 73.4912338256836 5443.19482421875 73.51712036132812 5054.84765625 85.20885467529297 17467.650390625 85.39081573486328 5180.37939453125 85.75140380859375 5626.45068359375 94.4591064453125 8778.076171875 94.47760772705078 7452.83642578125 94.48979187011719 14462.822265625 94.50325775146484 12526.6728515625 94.50936889648438 13865.75390625 94.52669525146484 10054.53125 94.5374984741211 10893.9189453125 94.56436157226562 11075.6787109375 94.59187316894531 8756.875 94.60645294189453 6387.16015625 94.61861419677734 6559.12158203125 94.62410736083984 5208.5732421875 94.6454086303711 5580.48974609375 106.92305755615234 5234.98095703125 116.65131378173828 4759.59033203125 128.05125427246094 10836.314453125 130.06658935546875 813142.125 131.25303649902344 4497.8359375 131.92605590820312 5290.3115234375 131.95587158203125 7063.07177734375 131.9667510986328 11170.6123046875 132.0201873779297 6033.2880859375 132.0306854248047 6574.005859375 132.0430908203125 10117.1826171875 132.0540771484375 7116.134765625 132.08909606933594 6525.0400390625 132.09747314453125 5721.69677734375 139.6873016357422 6712.2890625 140.09579467773438 4815.26318359375 144.04638671875 11009.783203125 146.06117248535156 12442.818359375 160.6027374267578 4704.33349609375 166.62506103515625 9600.5791015625 170.98861694335938 5810.5732421875 180.2620086669922 5194.5478515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677665 PEPMASS=173.072495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetamide_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetamide [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677665 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677665 SCANS=694 56.02389907836914 6643.697265625 56.026947021484375 8951.0634765625 56.03245162963867 11488.7822265625 56.037147521972656 21553.880859375 56.03855895996094 21207.416015625 56.04408264160156 17670.453125 56.04557800292969 18751.67578125 56.049537658691406 36248.78125 56.05295181274414 23669.34375 56.05588150024414 12869.0654296875 56.058292388916016 19686.01953125 56.061405181884766 23906.33203125 56.06339645385742 12584.3359375 56.06641387939453 16187.171875 56.071109771728516 12421.1787109375 56.074188232421875 23379.103515625 56.07720184326172 13405.4521484375 56.08307647705078 17367.017578125 56.08660125732422 10639.16796875 56.08882522583008 12955.3623046875 56.095375061035156 19737.896484375 56.10186004638672 15800.845703125 56.107723236083984 13877.53125 56.11417007446289 18295.7109375 56.117271423339844 9589.8740234375 56.11918258666992 9809.31640625 56.12139892578125 7352.83740234375 56.12407684326172 5314.3115234375 56.126502990722656 13562.046875 56.132049560546875 6121.7451171875 56.139007568359375 11322.9716796875 56.14374923706055 5629.41650390625 56.15088653564453 8281.3623046875 56.15456008911133 5516.80908203125 58.13576889038086 4499.39404296875 61.56927490234375 4771.888671875 65.04545593261719 4726.56787109375 67.44768524169922 5015.880859375 67.81472778320312 5754.76318359375 71.71622467041016 4732.53076171875 71.96379852294922 6981.048828125 71.96760559082031 5450.1396484375 71.97354125976562 11450.7822265625 71.97631072998047 7459.6982421875 71.9814682006836 5447.69921875 71.98440551757812 11035.37890625 71.99217224121094 20904.36328125 72.00155639648438 23480.40625 72.01300811767578 7919.0546875 72.02473449707031 19263.63671875 72.03205871582031 8512.26953125 72.03733825683594 13404.0693359375 72.04108428955078 6908.93310546875 72.04669189453125 10986.1455078125 72.0559310913086 13191.841796875 72.0653076171875 12635.4033203125 72.0748062133789 11409.4296875 72.07938385009766 4879.99609375 72.0830078125 9297.908203125 72.10054016113281 6815.78857421875 82.94727325439453 4098.30615234375 82.94872283935547 4032.581298828125 83.56209564208984 4658.12451171875 85.14466857910156 5495.1962890625 85.15760040283203 16821.421875 86.64942169189453 4704.2548828125 94.61348724365234 4880.14208984375 94.64899444580078 4539.3486328125 95.81258392333984 8468.369140625 95.84069061279297 12869.0361328125 95.84685516357422 10574.603515625 95.85614776611328 12410.076171875 95.8615951538086 7174.57666015625 95.8681640625 7217.83251953125 95.8825912475586 7759.75341796875 95.89239501953125 10520.79296875 95.90318298339844 7464.2060546875 95.91547393798828 7196.27099609375 95.9256591796875 6295.32275390625 95.94206237792969 9475.6455078125 95.96868133544922 7551.5576171875 95.98095703125 7290.59228515625 95.99617004394531 5279.19775390625 109.45933532714844 4833.74658203125 114.89979553222656 5254.615234375 115.72148132324219 5792.1953125 123.81893157958984 5175.66796875 128.05142211914062 6463.42236328125 130.06658935546875 798372.5625 130.64614868164062 4383.26123046875 131.27020263671875 7664.71630859375 133.84837341308594 9435.2080078125 133.85975646972656 11095.6279296875 133.87322998046875 4923.3408203125 133.88299560546875 7305.3447265625 133.89306640625 4530.4404296875 133.9075469970703 9656.49609375 133.91773986816406 6554.7841796875 133.9527130126953 9916.462890625 133.97142028808594 9529.71875 137.4613800048828 5433.30078125 144.0458221435547 11066.552734375 146.0617218017578 10714.484375 146.15765380859375 4376.9228515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677666 PEPMASS=349.119507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677666 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677666 SCANS=797 85.21023559570312 5596.890625 85.2177963256836 5899.81298828125 85.22379302978516 17092.58203125 85.23711395263672 7804.87255859375 85.25102233886719 4661.01318359375 86.31024169921875 4872.52734375 87.95369720458984 4007.39599609375 95.85352325439453 5501.99072265625 95.8804931640625 4602.32470703125 95.88739013671875 13620.3447265625 95.8973617553711 5517.91748046875 95.91510009765625 9651.158203125 95.92219543457031 9779.326171875 95.93524932861328 10601.869140625 95.9483871459961 11252.541015625 95.97710418701172 11577.1064453125 95.9869155883789 5290.82421875 95.992431640625 6566.6533203125 96.00784301757812 7169.76318359375 96.01531219482422 5756.3642578125 96.0201416015625 6594.32763671875 96.0350570678711 5823.53955078125 96.04631805419922 6405.80419921875 96.09024047851562 4233.72314453125 98.17853546142578 4995.52880859375 102.72610473632812 5785.13232421875 114.34203338623047 4693.21728515625 116.25658416748047 6033.087890625 126.26792907714844 5036.9453125 130.06640625 44643.75 131.2714385986328 8010.59765625 133.9108428955078 7439.90966796875 133.95770263671875 15742.0322265625 133.97630310058594 6202.15625 133.99195861816406 9673.8701171875 134.0142364501953 7595.0244140625 134.02447509765625 7900.26708984375 134.06784057617188 6284.5908203125 134.11915588378906 5729.63330078125 137.36746215820312 8635.486328125 161.4879608154297 5728.38134765625 162.25689697265625 5346.2578125 166.21502685546875 7147.603515625 174.05601501464844 141602.4375 184.554443359375 4920.669921875 192.36135864257812 10502.990234375 198.40939331054688 9380.2294921875 199.17257690429688 13671.345703125 200.05319213867188 4757.98583984375 200.0736846923828 6108.4892578125 200.09568786621094 9257.8994140625 200.10983276367188 11929.513671875 200.15260314941406 8070.15087890625 200.21414184570312 10758.91796875 200.2663116455078 7943.236328125 200.29747009277344 12267.7998046875 205.20396423339844 7846.7158203125 232.34188842773438 5346.6318359375 232.78041076660156 5322.37158203125 259.71258544921875 10946.6328125 262.070556640625 6401.91748046875 271.2606201171875 19171.25 279.4003601074219 6399.4677734375 280.01629638671875 6083.70068359375 283.86297607421875 16906.044921875 310.69921875 5372.28466796875 322.604736328125 6387.08984375 322.74951171875 5031.64453125 330.8669128417969 7790.8125 330.93817138671875 5641.1513671875 330.981689453125 8284.24609375 339.2168884277344 12057.802734375 339.8339538574219 5460.865234375 340.8955078125 34416.7890625 340.9446105957031 6168.0751953125 348.9806823730469 6420.361328125 354.2997131347656 17272.19140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677667 PEPMASS=371.101685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677667 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677667 SCANS=1074 93.5750503540039 4811.51513671875 95.8790283203125 7975.8955078125 95.8824691772461 8846.361328125 95.89088439941406 8220.326171875 95.8998031616211 4673.4609375 95.90494537353516 5295.02294921875 95.90875244140625 7311.55078125 95.9176025390625 7630.7373046875 95.93264770507812 8886.57421875 95.93905639648438 9951.7001953125 95.95503997802734 7004.3525390625 95.96965026855469 5596.9384765625 95.98137664794922 12889.1728515625 96.00213623046875 7148.30859375 96.0185546875 5919.96240234375 96.0289077758789 4713.74365234375 96.05853271484375 8360.4423828125 103.6251220703125 4324.005859375 103.67667388916016 5556.40869140625 116.88941192626953 5395.71044921875 131.2711639404297 9480.044921875 133.9187774658203 10273.5703125 133.95323181152344 8365.236328125 133.9676513671875 8960.9150390625 133.988037109375 7364.5380859375 134.0251922607422 10836.38671875 134.03570556640625 10366.216796875 134.06088256835938 6976.056640625 134.08595275878906 5907.326171875 137.37408447265625 5154.5693359375 140.98712158203125 6374.87744140625 157.46652221679688 6724.2333984375 166.24478149414062 5577.25341796875 170.95643615722656 5113.14501953125 192.3606719970703 8721.9912109375 192.6152801513672 5168.587890625 199.175537109375 11460.84375 200.03482055664062 5104.62744140625 200.06137084960938 8590.9521484375 200.094482421875 8761.5966796875 200.11842346191406 10081.255859375 200.1583251953125 5458.10302734375 200.17271423339844 7416.62548828125 200.2085723876953 15600.7021484375 200.31202697753906 9655.2939453125 200.3271942138672 6486.3017578125 200.39431762695312 9783.69140625 205.21507263183594 5664.1865234375 259.7272033691406 10255.626953125 271.2596435546875 17854.1953125 279.42901611328125 4952.82080078125 279.4491271972656 4211.65869140625 279.7789306640625 6366.99658203125 279.947998046875 6565.5380859375 280.19390869140625 5804.90771484375 283.8656311035156 10860.158203125 303.1155090332031 14802.8955078125 325.09564208984375 708086.6875 330.6725769042969 8113.6318359375 339.2369689941406 10493.759765625 340.8327331542969 8129.6337890625 340.93212890625 17983.47265625 340.97027587890625 16735.48828125 341.0019836425781 13975.095703125 350.27325439453125 6672.70947265625 354.2984313964844 17327.890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677668 PEPMASS=174.056274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677668 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677668 SCANS=807 56.02401351928711 6135.87646484375 56.0272216796875 6240.359375 56.0299186706543 8727.748046875 56.032936096191406 14078.263671875 56.036231994628906 15665.83984375 56.04052734375 22957.009765625 56.04444885253906 22826.966796875 56.04961013793945 16068.8623046875 56.05126190185547 17620.216796875 56.05696105957031 27534.7265625 56.06134033203125 9919.6943359375 56.06465530395508 20136.56640625 56.07085037231445 15953.158203125 56.0765380859375 22477.60546875 56.079776763916016 28481.63671875 56.08272933959961 11876.2509765625 56.08784866333008 15079.4736328125 56.09123992919922 7316.68896484375 56.09526824951172 16084.341796875 56.097496032714844 10549.1689453125 56.10934829711914 14899.7138671875 56.112632751464844 13587.041015625 56.11623001098633 7945.47998046875 56.12110137939453 14031.9921875 56.12471008300781 13608.6083984375 56.133731842041016 10525.28125 56.13700485229492 10337.0439453125 56.13970184326172 6023.65576171875 56.14442825317383 4638.73583984375 56.14564514160156 4719.55615234375 56.14909744262695 5842.93017578125 56.15787124633789 7259.3046875 60.17399597167969 4724.7197265625 60.212345123291016 5582.57373046875 60.596012115478516 4484.01513671875 63.43604278564453 4241.85009765625 65.47599029541016 5707.26953125 67.5994644165039 4955.4833984375 68.2987060546875 4767.80859375 71.96892547607422 7530.0478515625 71.97442626953125 7531.57568359375 71.98091888427734 12428.32421875 71.98661804199219 9355.5234375 71.99056243896484 14482.546875 71.99930572509766 19281.693359375 72.01061248779297 9658.2021484375 72.01927947998047 16858.181640625 72.02371215820312 12345.6748046875 72.02718353271484 16984.68359375 72.03504943847656 5955.39697265625 72.03675842285156 6326.62890625 72.04232788085938 10430.4462890625 72.05939483642578 13315.6845703125 72.06256866455078 8489.599609375 72.0754623413086 10553.7431640625 72.07929992675781 5189.15380859375 72.09329223632812 10610.7568359375 72.09664916992188 5799.6279296875 72.1117935180664 7856.5732421875 85.2394027709961 13040.419921875 85.24449157714844 7854.13232421875 86.75578308105469 5776.6650390625 88.17740631103516 7782.88427734375 95.82339477539062 7125.1220703125 95.83116912841797 5051.486328125 95.83949279785156 10103.177734375 95.84762573242188 10383.81640625 95.85261535644531 10250.42578125 95.85872650146484 7872.09228515625 95.87102508544922 10977.8037109375 95.88277435302734 11598.14453125 95.89442443847656 7557.55712890625 95.89871978759766 8012.400390625 95.90853881835938 5741.24560546875 95.91785430908203 10571.396484375 95.94292449951172 10555.033203125 95.96863555908203 8374.4423828125 95.98931121826172 6637.9501953125 95.99534606933594 4865.58740234375 96.00033569335938 6375.39697265625 98.36365509033203 6293.09228515625 114.29423522949219 4551.3115234375 115.33869171142578 5146.240234375 122.71236419677734 5879.15234375 128.05125427246094 9616.728515625 129.04917907714844 4885.275390625 129.9833221435547 8084.8935546875 129.9966278076172 9619.9404296875 130.0052032470703 7104.71142578125 130.00897216796875 6389.96484375 130.0144500732422 12250.2568359375 130.0189666748047 13149.458984375 130.02772521972656 13309.9541015625 130.03233337402344 15224.6474609375 130.0362091064453 15028.3330078125 130.04141235351562 23103.3359375 130.04530334472656 18131.732421875 130.06639099121094 3607966.75 130.0819549560547 20563.9140625 130.0858612060547 19285.240234375 130.09495544433594 19478.720703125 130.09915161132812 15339.22265625 130.1036834716797 13351.380859375 130.10769653320312 10443.8349609375 130.1129150390625 11643.5283203125 130.11642456054688 8250.3935546875 130.12197875976562 10466.5615234375 130.1254425048828 7116.38232421875 130.13107299804688 9484.8876953125 130.13514709472656 7292.01953125 130.18502807617188 4665.33544921875 130.18838500976562 4604.666015625 131.27024841308594 9209.08203125 133.8589630126953 9399.0380859375 133.87960815429688 6618.53955078125 133.88731384277344 4621.40478515625 133.90322875976562 11389.734375 133.93460083007812 5968.17578125 133.960205078125 8338.5361328125 133.97296142578125 7946.89208984375 134.00360107421875 6864.13720703125 134.01150512695312 7083.32373046875 134.0191650390625 7845.1572265625 134.33326721191406 4368.7119140625 137.383056640625 8004.1640625 165.7937774658203 4854.27392578125 166.23292541503906 5889.0283203125 174.4507598876953 4666.47900390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677669 PEPMASS=349.119446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677669 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677669 SCANS=805 85.2398910522461 16191.1142578125 85.25421905517578 6093.7822265625 88.20347595214844 5356.87255859375 95.8061294555664 6556.166015625 95.81259155273438 5885.205078125 95.83354187011719 16887.904296875 95.84149169921875 12601.7919921875 95.84858703613281 11595.6513671875 95.85926818847656 5975.72998046875 95.87006378173828 9294.017578125 95.87622833251953 10767.625 95.8873062133789 11409.4599609375 95.90798950195312 8999.796875 95.9234848022461 4898.99609375 95.93572998046875 8026.3212890625 95.9494400024414 7471.00830078125 95.96237182617188 9422.3720703125 95.99053955078125 7855.45263671875 102.72605895996094 9196.919921875 108.57770538330078 5482.83837890625 122.51478576660156 4858.4189453125 124.42713165283203 4654.4384765625 130.06626892089844 48238.80859375 131.27102661132812 9493.5029296875 133.8380126953125 7762.84375 133.8515625 14687.7451171875 133.87332153320312 6664.416015625 133.89877319335938 15637.2431640625 133.9104461669922 6657.50341796875 133.93748474121094 7053.2763671875 133.96241760253906 10164.09375 133.98074340820312 5446.02880859375 134.00726318359375 7075.44921875 171.36900329589844 4657.56494140625 174.05612182617188 176454.1875 190.92239379882812 4927.6279296875 192.36038208007812 9802.9365234375 198.45469665527344 5840.18896484375 199.17822265625 14072.84765625 199.86483764648438 4950.27587890625 199.9250946044922 9183.638671875 199.94468688964844 6953.6318359375 199.9700164794922 7699.25732421875 200.00189208984375 11788.49609375 200.0111541748047 11606.6015625 200.06492614746094 7399.3203125 200.11029052734375 9890.81640625 200.13430786132812 7900.19482421875 200.1641387939453 5571.0078125 200.19247436523438 6863.3037109375 200.21371459960938 5774.109375 241.09011840820312 6074.552734375 259.7252502441406 10549.6240234375 271.26092529296875 17109.25 278.7824401855469 4706.3505859375 280.64801025390625 5920.47607421875 283.8614196777344 15444.796875 330.814697265625 5878.81298828125 339.2322998046875 12472.9658203125 340.9598083496094 34410.2109375 341.0663146972656 7162.67041015625 354.3009338378906 12234.328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677670 PEPMASS=371.101654 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677670 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677670 SCANS=1085 91.04387664794922 5268.65966796875 93.54876708984375 6000.740234375 95.81205749511719 6562.70703125 95.81859588623047 8015.58203125 95.83535766601562 12270.375 95.8423843383789 15055.7568359375 95.84720611572266 7787.55224609375 95.85404205322266 11317.8251953125 95.86101531982422 8888.4599609375 95.87716674804688 8371.1845703125 95.88240051269531 4745.3857421875 95.89669036865234 10197.4404296875 95.92472839355469 11442.646484375 95.95292663574219 9933.6806640625 95.98081970214844 5672.5439453125 109.71227264404297 4906.4560546875 112.85602569580078 5301.298828125 115.54542541503906 5295.0048828125 120.56075286865234 6493.203125 131.27125549316406 9447.8818359375 133.8467559814453 10729.9765625 133.86163330078125 9186.8271484375 133.87351989746094 8439.6728515625 133.88861083984375 6718.14501953125 133.8917694091797 6712.74609375 133.90879821777344 8429.166015625 133.9163360595703 10326.9677734375 133.94076538085938 6163.29736328125 133.9919891357422 6387.08251953125 142.45736694335938 4743.99853515625 157.46670532226562 8370.810546875 164.95716857910156 5877.7890625 166.23179626464844 7251.77685546875 173.6077880859375 5692.904296875 192.36087036132812 7813.5009765625 193.5105438232422 4612.60888671875 198.40716552734375 7921.5537109375 199.17184448242188 9681.302734375 199.9231414794922 11255.8828125 199.94863891601562 14167.009765625 200.00357055664062 8684.5009765625 200.03282165527344 13731.7578125 200.04873657226562 5542.5361328125 200.06405639648438 4261.548828125 200.10385131835938 10773.740234375 200.14959716796875 5452.31689453125 200.1854248046875 11225.158203125 200.3405303955078 6056.755859375 205.2232666015625 6948.083984375 214.32911682128906 7137.26513671875 259.7366943359375 11150.326171875 268.25726318359375 5794.9580078125 270.90631103515625 5553.06884765625 271.260009765625 15502.7958984375 273.60858154296875 7848.1201171875 279.8560791015625 6106.5205078125 280.3031005859375 7019.15283203125 281.1103210449219 5643.46630859375 283.8627014160156 15478.1396484375 325.0958251953125 346984.03125 330.4289855957031 6426.53076171875 330.65875244140625 9302.123046875 330.8080749511719 6193.189453125 339.2463684082031 10959.30859375 340.8766174316406 6453.56640625 340.9306945800781 34847.40625 340.9869384765625 6792.24560546875 354.29608154296875 17916.05078125 358.389892578125 4550.95849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677671 PEPMASS=349.119415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677671 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677671 SCANS=826 85.23282623291016 17346.076171875 88.81389617919922 4566.89111328125 95.77587127685547 6166.1552734375 95.78211212158203 5768.4892578125 95.7997055053711 13096.1328125 95.8057632446289 15135.8583984375 95.81753540039062 9831.1162109375 95.83492279052734 6491.31591796875 95.84603881835938 9163.3984375 95.85965728759766 10783.158203125 95.87146759033203 5828.82275390625 95.88034057617188 10596.64453125 95.90008544921875 5921.1875 95.90754699707031 9857.7470703125 95.96227264404297 5269.630859375 96.98624420166016 5507.30322265625 97.75637817382812 5376.57666015625 100.01943969726562 4584.54541015625 102.72535705566406 6348.61865234375 108.40629577636719 5322.0146484375 130.0663604736328 141959.515625 131.27105712890625 10226.7109375 133.78726196289062 6437.44140625 133.80209350585938 13777.6455078125 133.8229522705078 12407.955078125 133.84921264648438 10337.5810546875 133.8660888671875 6283.1982421875 133.88885498046875 7819.5048828125 133.9131317138672 5929.888671875 133.92515563964844 9442.666015625 133.9503173828125 6381.06689453125 137.37989807128906 6571.3642578125 157.4629669189453 5428.314453125 169.99598693847656 5615.19775390625 171.0121612548828 6180.58447265625 173.6043701171875 4670.39501953125 174.0560760498047 390128.71875 192.3615264892578 5902.787109375 197.30145263671875 5096.2861328125 198.4066925048828 8170.7998046875 199.16976928710938 11648.1083984375 199.8563690185547 8266.6435546875 199.87356567382812 6803.6669921875 199.94436645507812 14274.2724609375 200.01669311523438 11699.140625 200.03990173339844 9244.501953125 200.0950164794922 9900.740234375 200.12510681152344 6127.228515625 200.2054901123047 6079.6669921875 205.22125244140625 7053.333984375 216.6175994873047 5887.203125 218.08909606933594 4784.9736328125 240.8245391845703 4814.892578125 254.2845001220703 4537.5029296875 259.7337646484375 9860.4619140625 264.4769592285156 4711.35888671875 271.2597351074219 13080.04296875 277.7410583496094 5514.70458984375 277.8553161621094 6818.4638671875 279.45208740234375 5489.62353515625 279.87664794921875 5728.06640625 280.4925537109375 5605.5205078125 280.52447509765625 8281.939453125 280.59906005859375 5355.32568359375 283.86297607421875 14511.1484375 330.3250732421875 5248.873046875 330.5279541015625 7054.9052734375 330.65716552734375 7209.01318359375 330.7109375 6435.79296875 339.24249267578125 10324.3994140625 340.9308166503906 35137.046875 354.2965087890625 15945.0244140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677672 PEPMASS=371.101624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677672 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677672 SCANS=1107 95.18156433105469 5244.4677734375 95.8233413696289 7885.75244140625 95.82939910888672 6850.82763671875 95.83454895019531 6734.56494140625 95.84944915771484 19319.43359375 95.86280059814453 12775.146484375 95.86986541748047 12873.02734375 95.89237213134766 7029.46142578125 95.89618682861328 7716.037109375 95.90560150146484 9159.9697265625 95.91808319091797 6976.51025390625 95.9240493774414 6917.67724609375 95.93132019042969 8379.9697265625 95.95796203613281 7705.20556640625 95.9679183959961 6216.25830078125 95.98661804199219 6248.77392578125 96.50872039794922 4522.458984375 108.5783462524414 4859.18017578125 130.54440307617188 4523.44287109375 131.2734375 7162.263671875 133.84967041015625 5592.28955078125 133.86190795898438 12918.5244140625 133.87342834472656 12986.388671875 133.8848419189453 9965.75 133.91531372070312 6722.3154296875 133.93124389648438 8882.9677734375 133.9547882080078 9998.171875 133.99481201171875 6768.08837890625 137.38479614257812 5464.849609375 148.4010009765625 5023.59326171875 156.66839599609375 4915.490234375 192.37095642089844 7464.615234375 198.40377807617188 8772.263671875 199.1757354736328 10891.078125 199.94613647460938 9376.697265625 199.9686737060547 14367.154296875 200.04273986816406 12580.3603515625 200.1082763671875 11922.9609375 200.13357543945312 7871.3154296875 200.1573028564453 6665.47998046875 200.19131469726562 7465.96337890625 200.27169799804688 7985.8046875 200.3564910888672 5579.26025390625 205.23121643066406 8604.2685546875 227.22447204589844 4745.51220703125 240.28765869140625 5642.9423828125 242.4199981689453 5281.572265625 252.07298278808594 4949.18359375 258.5952453613281 6169.63916015625 259.7467041015625 10459.9921875 271.2722473144531 11038.623046875 272.93365478515625 6575.71337890625 273.6124572753906 8442.326171875 279.4282531738281 6046.2919921875 283.8619689941406 14680.9697265625 303.11505126953125 15892.6826171875 325.0957946777344 741986.4375 330.677490234375 8521.17578125 339.2610778808594 15969.822265625 340.84747314453125 5380.24755859375 340.9504699707031 33873.50390625 341.0552978515625 6710.1455078125 349.0171813964844 7012.56884765625 354.3124694824219 10501.755859375 373.154052734375 5098.1533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677673 PEPMASS=174.056183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677673 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677673 SCANS=864 55.97351837158203 5036.205078125 55.975128173828125 5500.6474609375 55.982662200927734 13807.2470703125 55.98478698730469 15317.96484375 55.994346618652344 19903.16015625 55.997467041015625 36781.46484375 56.00202560424805 10831.5625 56.00440979003906 7395.4169921875 56.00981903076172 31298.6640625 56.012290954589844 15050.021484375 56.014095306396484 27008.12890625 56.018096923828125 17775.162109375 56.02291488647461 18583.25 56.026161193847656 8453.685546875 56.02822494506836 9117.9892578125 56.032630920410156 14674.8544921875 56.03496170043945 5349.73388671875 56.03835678100586 26863.015625 56.04157257080078 10484.6171875 56.04591751098633 8680.8359375 56.05076599121094 22557.5703125 56.058223724365234 12387.20703125 56.060890197753906 16797.990234375 56.06471252441406 6849.44482421875 56.07045364379883 10572.8876953125 56.07303237915039 11163.50390625 56.07691955566406 9998.798828125 56.08002471923828 11601.056640625 56.08525466918945 11537.7216796875 56.08884811401367 9906.6787109375 56.09210968017578 6965.78955078125 56.098052978515625 9813.6513671875 56.10165786743164 6081.98583984375 56.11015701293945 5497.22998046875 56.11440658569336 5138.26708984375 56.11595916748047 5342.4345703125 62.14712905883789 4814.24560546875 66.19664764404297 4310.7646484375 69.13157653808594 4273.1826171875 70.5566177368164 4340.880859375 70.61947631835938 4856.9541015625 71.90460205078125 6022.02783203125 71.92334747314453 22092.796875 71.93167877197266 8464.33984375 71.93505096435547 6636.3818359375 71.93898010253906 12498.2392578125 71.94112396240234 16149.6669921875 71.94481658935547 15454.9365234375 71.95228576660156 11808.6416015625 71.95743560791016 10819.787109375 71.96524047851562 7753.22705078125 71.97164916992188 7353.12158203125 71.97666931152344 12050.3779296875 71.97998046875 17460.59375 71.98406219482422 6344.0849609375 71.99122619628906 6735.02099609375 71.99795532226562 9118.939453125 72.00016021728516 6313.19873046875 72.0095443725586 10732.6640625 72.01908874511719 8671.970703125 72.02741241455078 7138.2978515625 72.03173828125 6834.8701171875 72.04492950439453 5306.994140625 72.05413818359375 5532.0546875 75.02776336669922 4613.556640625 80.722900390625 5431.5966796875 85.15289306640625 6485.46142578125 85.16073608398438 12857.7783203125 90.05018615722656 5355.111328125 95.72429656982422 5305.96484375 95.74819946289062 12616.0859375 95.76303100585938 7564.31298828125 95.77503204345703 19231.3203125 95.78504180908203 10919.376953125 95.81177520751953 8470.296875 95.81961059570312 6302.4755859375 95.82258605957031 6731.95947265625 95.8299331665039 7273.509765625 95.83391571044922 5512.8974609375 95.84120178222656 9656.748046875 95.85567474365234 4904.04931640625 95.88067626953125 7867.8251953125 95.89431762695312 4636.1298828125 95.89856719970703 4970.4697265625 95.90445709228516 6133.92822265625 118.72897338867188 4403.39208984375 130.06643676757812 442466.375 130.56289672851562 5021.9541015625 130.97227478027344 4924.455078125 131.2529296875 7376.38720703125 133.72247314453125 7828.3642578125 133.73780822753906 6007.00146484375 133.75149536132812 6989.07666015625 133.76730346679688 11516.56640625 133.7961883544922 7837.62060546875 133.81236267089844 7266.7158203125 133.82069396972656 12804.818359375 133.87454223632812 9124.13671875 133.9193115234375 7933.6025390625 139.47462463378906 4602.25 159.03001403808594 5748.68017578125 162.98147583007812 5129.75390625 166.53317260742188 5079.1728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677674 PEPMASS=349.119629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677674 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677674 SCANS=868 85.1594467163086 16010.408203125 85.17272186279297 10531.4765625 92.96660614013672 6214.06689453125 95.70303344726562 4941.93115234375 95.7390365600586 6945.37744140625 95.76683044433594 21057.365234375 95.7764892578125 6359.41455078125 95.78178405761719 8414.8056640625 95.78740692138672 9171.5966796875 95.79377746582031 6969.13916015625 95.802490234375 6092.732421875 95.81593322753906 8743.1796875 95.8226318359375 8456.546875 95.84302520751953 9190.75 95.849853515625 8430.60546875 95.8642807006836 7318.55615234375 95.87086486816406 6407.78466796875 95.87677764892578 6402.619140625 111.33277130126953 4752.3701171875 114.8918685913086 4257.55517578125 121.03559875488281 5088.244140625 129.3601531982422 4652.63916015625 130.0663299560547 93576.3359375 133.74725341796875 15182.013671875 133.7923583984375 8875.3369140625 133.8410186767578 10851.8330078125 133.86471557617188 6397.5625 133.87265014648438 4696.1064453125 133.88612365722656 7065.90966796875 137.62892150878906 5951.2880859375 145.09371948242188 5305.61376953125 145.6934356689453 4843.75146484375 162.08697509765625 4453.158203125 166.5309600830078 6553.5927734375 172.1438751220703 4483.13232421875 174.0560760498047 304029.625 192.3369140625 10112.03125 198.54296875 5837.4990234375 198.62710571289062 7912.71923828125 199.39886474609375 8463.6083984375 199.77822875976562 9411.0244140625 199.79583740234375 6832.34033203125 199.8474578857422 7916.1845703125 199.8720245361328 8842.4228515625 199.88343811035156 6403.48974609375 199.90420532226562 12998.9306640625 199.92312622070312 6257.27294921875 199.9461669921875 11649.595703125 199.98651123046875 7533.90966796875 200.02755737304688 6653.640625 200.06947326660156 5949.75048828125 205.53321838378906 5109.43701171875 226.72837829589844 5001.4833984375 234.735107421875 5054.37353515625 241.8353271484375 6358.01611328125 250.08375549316406 6538.89990234375 253.31307983398438 4910.49169921875 260.2063903808594 10948.408203125 271.22222900390625 11542.9453125 273.611083984375 7757.99560546875 277.8757629394531 6674.517578125 280.7850036621094 5395.9091796875 283.8636169433594 15826.947265625 286.9783020019531 5417.9091796875 297.1983337402344 4846.4345703125 301.0400695800781 5411.861328125 316.7527770996094 6325.18896484375 330.1954345703125 7164.55419921875 330.23748779296875 6105.1025390625 330.3827819824219 7443.8369140625 339.0868835449219 5985.001953125 339.85943603515625 11351.1103515625 340.5178527832031 4937.19677734375 340.63873291015625 34922.75390625 350.1551513671875 5098.49267578125 353.84967041015625 5584.20751953125 354.2529602050781 15811.99609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677675 PEPMASS=371.101532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677675 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677675 SCANS=1215 95.81237030029297 6892.38037109375 95.8291015625 10924.291015625 95.8399429321289 20506.0234375 95.84526062011719 13336.6416015625 95.85332489013672 9735.826171875 95.86271667480469 9081.4404296875 95.88278198242188 8684.4169921875 95.89179992675781 8288.7294921875 95.9074478149414 9111.1513671875 95.92070007324219 7019.318359375 95.93392944335938 8618.6923828125 95.9478988647461 7395.40869140625 95.96067810058594 6401.6591796875 98.83805084228516 5457.89794921875 104.7153549194336 4841.44287109375 115.75582885742188 4900.71875 115.7916259765625 4712.7626953125 119.34944152832031 5056.27783203125 120.694580078125 4482.78271484375 133.8334197998047 6423.5654296875 133.85037231445312 11489.11328125 133.85882568359375 7726.42236328125 133.87783813476562 9488.681640625 133.89132690429688 8257.279296875 133.91908264160156 8078.8525390625 133.94033813476562 9571.115234375 133.9496612548828 4583.48974609375 133.96124267578125 10018.474609375 133.9859161376953 6702.1591796875 134.72506713867188 4865.103515625 137.6356201171875 5570.16259765625 166.5369415283203 11183.0625 181.17625427246094 4859.81982421875 191.02490234375 5546.99072265625 191.07879638671875 11597.3466796875 191.09083557128906 16758.71875 191.10916137695312 24512.10546875 191.12428283691406 20331.53515625 192.32542419433594 7477.673828125 198.6245574951172 9651.9482421875 199.39657592773438 12173.259765625 199.93228149414062 13115.8154296875 199.94508361816406 10045.875 199.96791076660156 8597.951171875 199.98289489746094 8404.1591796875 200.0094451904297 11609.416015625 200.0290985107422 5238.0703125 200.09437561035156 12361.029296875 200.13583374023438 5849.11328125 200.17657470703125 8387.3896484375 205.60252380371094 9980.57421875 211.07643127441406 5303.3505859375 249.9907989501953 4528.95361328125 256.1302490234375 5694.12841796875 271.209228515625 10949.7900390625 273.61224365234375 8858.0400390625 283.86175537109375 15740.9404296875 303.11151123046875 10186.90625 321.11767578125 4846.166015625 325.0955810546875 1092261.75 330.6448974609375 7378.71630859375 330.7122802734375 6262.505859375 330.81304931640625 4810.8642578125 339.87353515625 12945.35546875 340.7146911621094 34054.1171875 354.2361145019531 13482.6240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677676 PEPMASS=174.056198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677676 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677676 SCANS=869 55.962181091308594 5966.39306640625 55.97654724121094 7583.5537109375 55.97862243652344 5676.24951171875 55.97978973388672 5215.63671875 55.98351287841797 7822.12109375 55.984745025634766 5449.38916015625 55.98808288574219 24519.1875 55.99077606201172 25706.537109375 55.99359893798828 10671.53125 55.995548248291016 14972.126953125 56.00022888183594 36631.3671875 56.00267028808594 22452.767578125 56.005943298339844 10850.923828125 56.009986877441406 22125.33203125 56.01462173461914 19644.69140625 56.018104553222656 22038.53125 56.02646255493164 26188.9453125 56.03089141845703 10962.625 56.0333251953125 6658.4111328125 56.035579681396484 11388.06640625 56.03862762451172 15524.4404296875 56.04313278198242 6631.90185546875 56.044918060302734 4783.06982421875 56.048221588134766 10920.83984375 56.052791595458984 20995.181640625 56.05857467651367 6690.15478515625 56.0606689453125 6084.58154296875 56.065155029296875 20207.3671875 56.07108688354492 6577.47412109375 56.077110290527344 15412.68359375 56.082969665527344 6512.4521484375 56.08930969238281 14083.220703125 56.10166931152344 5912.5439453125 56.1136360168457 6676.51904296875 61.80509567260742 4209.865234375 65.61347198486328 4763.59814453125 71.89805603027344 8215.0517578125 71.90725708007812 7849.92724609375 71.91062927246094 14792.599609375 71.91526794433594 11344.958984375 71.922119140625 11153.291015625 71.92406463623047 11775.7177734375 71.92849731445312 25343.630859375 71.93913269042969 17149.630859375 71.94993591308594 17709.19140625 71.9624252319336 20021.13671875 71.97671508789062 6547.7783203125 71.98308563232422 7499.87451171875 72.0010986328125 14239.6611328125 72.01402282714844 7491.2265625 72.01903533935547 13003.7294921875 72.03640747070312 10024.5732421875 72.05409240722656 5967.69775390625 85.1675796508789 14360.7841796875 95.72925567626953 8996.4609375 95.75646209716797 15189.92578125 95.76215362548828 8252.962890625 95.76874542236328 10281.1435546875 95.78166198730469 8063.5966796875 95.79020690917969 10135.439453125 95.79771423339844 5339.3125 95.80323791503906 6387.07861328125 95.80877685546875 11232.318359375 95.81564331054688 7186.744140625 95.84150695800781 5081.79345703125 95.84671020507812 5103.4912109375 95.8602523803711 8655.1884765625 95.8874282836914 6737.7431640625 95.89419555664062 4980.55419921875 95.91500091552734 7134.06494140625 95.94217681884766 4698.55126953125 112.67486572265625 4405.9375 119.37316131591797 5399.6650390625 130.023193359375 6554.052734375 130.02711486816406 6300.58203125 130.03285217285156 12549.8955078125 130.04129028320312 12470.568359375 130.0457000732422 13984.552734375 130.06639099121094 2207641.0 130.08212280273438 13180.44921875 130.0904998779297 12893.6123046875 130.0948028564453 9980.9033203125 130.10401916503906 9013.1201171875 130.11746215820312 8122.8056640625 133.73855590820312 9883.734375 133.75039672851562 12443.3828125 133.7656707763672 7916.32763671875 133.78216552734375 6742.42919921875 133.79180908203125 6348.7841796875 133.8006134033203 6912.81494140625 133.83221435546875 7404.81884765625 133.8486328125 8584.927734375 133.878662109375 7022.923828125 133.9013214111328 5187.3994140625 137.14630126953125 4594.525390625 162.2744598388672 5382.74609375 166.5301971435547 8659.80859375 166.54151916503906 4216.560546875 182.89088439941406 4983.7216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677677 PEPMASS=349.119415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677677 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677677 SCANS=871 85.15750885009766 7520.15771484375 85.16975402832031 14741.958984375 85.9903335571289 4468.96142578125 95.68392181396484 6537.79638671875 95.69623565673828 8973.2197265625 95.70309448242188 13538.2138671875 95.71542358398438 13032.0380859375 95.72565460205078 12749.0810546875 95.73625183105469 13519.7861328125 95.74238586425781 11235.5361328125 95.75735473632812 7245.08154296875 95.76385498046875 5615.6953125 95.79109191894531 14304.6669921875 95.81805419921875 10255.2099609375 95.82332611083984 5407.029296875 95.84557342529297 8153.6279296875 100.26644897460938 4889.82568359375 101.80574798583984 4594.40478515625 130.0663299560547 121480.4765625 131.26292419433594 6994.60986328125 133.655029296875 7586.69677734375 133.6675262451172 8565.240234375 133.67935180664062 10323.974609375 133.69961547851562 11223.00390625 133.7214813232422 8302.8115234375 133.75619506835938 13208.23828125 133.7880859375 4921.78369140625 133.800537109375 9658.623046875 141.3250732421875 5339.4150390625 166.53457641601562 7170.443359375 174.0561065673828 364137.53125 198.62594604492188 9567.7275390625 199.40225219726562 14843.7744140625 199.6510772705078 5931.84326171875 199.67599487304688 10126.056640625 199.7134246826172 17122.201171875 199.75347900390625 10559.26171875 199.79498291015625 8134.4365234375 199.8173828125 11982.7431640625 199.8505096435547 5607.45361328125 199.87823486328125 8676.1826171875 199.8966522216797 11751.7109375 199.9805450439453 5752.0830078125 205.5970916748047 7408.3212890625 216.25704956054688 5990.29638671875 228.91151428222656 5858.7255859375 260.20928955078125 11793.03515625 266.04290771484375 4640.81787109375 271.2428894042969 12302.6650390625 271.45977783203125 4326.765625 275.8152160644531 5286.5615234375 280.1483459472656 6706.2998046875 280.3856201171875 6151.44091796875 283.70599365234375 4782.00390625 283.86334228515625 14747.8564453125 303.2765808105469 5147.8193359375 330.282470703125 7259.8544921875 332.4297790527344 6249.15185546875 333.29119873046875 5303.01416015625 339.8615417480469 12484.7763671875 340.5612487792969 8453.880859375 340.6676025390625 21052.56640625 340.692138671875 19124.12109375 340.74200439453125 6807.6357421875 344.08111572265625 5465.341796875 354.2739562988281 19404.984375 354.32012939453125 6832.93798828125 355.7884826660156 5590.19677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677678 PEPMASS=371.101562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677678 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677678 SCANS=1219 95.49384307861328 5391.02685546875 95.7238998413086 6037.50537109375 95.73552703857422 14398.0322265625 95.74468231201172 13687.2275390625 95.76019287109375 15071.662109375 95.77059936523438 11215.8564453125 95.78106689453125 5307.92578125 95.78632354736328 6690.3955078125 95.7909927368164 7403.1787109375 95.80672454833984 10119.62890625 95.83224487304688 10614.712890625 95.85472106933594 5710.17138671875 95.85926055908203 6545.193359375 98.96559143066406 5960.6708984375 110.19160461425781 4838.59765625 112.58568572998047 4682.06787109375 115.64795684814453 4457.3271484375 131.2461700439453 5483.21484375 133.7028045654297 9510.697265625 133.72975158691406 6992.6142578125 133.74786376953125 14142.39453125 133.7779541015625 9192.884765625 133.82113647460938 6010.21728515625 133.85166931152344 6488.62841796875 133.86451721191406 6143.07373046875 137.6309356689453 5315.8388671875 146.17271423339844 4597.537109375 187.6598663330078 6190.51025390625 192.32528686523438 9121.646484375 199.40171813964844 9662.9267578125 199.70724487304688 10378.552734375 199.76210021972656 7762.515625 199.79177856445312 17219.107421875 199.84146118164062 7872.48291015625 199.86770629882812 6178.451171875 199.88485717773438 9278.21875 199.92506408691406 6893.93408203125 199.97613525390625 6063.82421875 205.59408569335938 7930.18798828125 250.12677001953125 6222.28564453125 258.56829833984375 6326.822265625 260.207275390625 12688.84765625 263.6458740234375 5715.0126953125 271.2080078125 13803.1875 276.7529602050781 4708.40576171875 280.4353332519531 5529.50927734375 283.7688293457031 6305.818359375 283.8639221191406 16465.767578125 303.1135559082031 10303.2509765625 325.09564208984375 703739.6875 330.2551574707031 9238.203125 330.3100280761719 5794.1376953125 330.36651611328125 5786.16064453125 339.8632507324219 13742.5078125 340.7476501464844 33902.109375 354.2340087890625 16044.1796875 367.3203125 4803.33837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677679 PEPMASS=174.056351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677679 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677679 SCANS=865 55.95026397705078 11737.3271484375 55.953369140625 18014.3828125 55.96297073364258 22441.7890625 55.965362548828125 34386.1640625 55.97027587890625 10954.4873046875 55.97322082519531 10214.3271484375 55.97745132446289 27282.2421875 55.98137283325195 28461.9921875 55.986534118652344 20447.86328125 55.98992919921875 14832.3388671875 55.99191665649414 11223.2275390625 55.99657440185547 16706.814453125 56.00669479370117 24124.455078125 56.01118087768555 19780.427734375 56.01447677612305 18036.708984375 56.017784118652344 18471.4296875 56.02420425415039 12968.673828125 56.03029251098633 17903.615234375 56.03385543823242 8245.328125 56.03718948364258 15776.1279296875 56.040069580078125 8763.4765625 56.04283905029297 6644.21240234375 56.050132751464844 8637.7060546875 56.05253601074219 8464.9169921875 56.05637741088867 8254.8740234375 56.06302261352539 7084.87744140625 56.06494903564453 8295.1533203125 56.06846618652344 7843.703125 56.07756805419922 5513.9453125 56.08055114746094 5464.74267578125 56.083072662353516 4867.646484375 56.09001159667969 5224.736328125 61.50514221191406 4653.37744140625 65.62882995605469 4860.1962890625 71.8641586303711 6793.53857421875 71.88128662109375 21281.15234375 71.8987808227539 20993.80859375 71.90519714355469 14117.30078125 71.91317749023438 7105.38232421875 71.91761016845703 12037.1484375 71.92322540283203 9200.3544921875 71.93541717529297 11569.89453125 71.93927001953125 17287.736328125 71.94513702392578 5138.7119140625 71.95217895507812 9984.8046875 71.9549331665039 8140.400390625 71.96044921875 13439.001953125 71.96642303466797 6230.77880859375 71.97049713134766 5218.52880859375 71.97286987304688 9290.3544921875 71.97794342041016 7416.4794921875 71.98572540283203 8065.01220703125 71.99634552001953 5603.41064453125 72.00361633300781 7560.10498046875 72.02112579345703 7911.638671875 72.05662536621094 5032.55419921875 78.25521850585938 5949.15673828125 83.15966033935547 4720.0673828125 85.16567993164062 6140.74462890625 85.17828369140625 14871.1767578125 85.1874008178711 7926.7626953125 86.67254638671875 5451.29833984375 95.69558715820312 12107.541015625 95.70833587646484 10502.4775390625 95.72159576416016 12442.3349609375 95.7325439453125 7741.841796875 95.767333984375 11387.216796875 95.7748031616211 6726.50830078125 95.78199005126953 10401.587890625 95.79947662353516 7592.99658203125 95.81046295166016 6067.7470703125 95.82647705078125 7689.6005859375 95.86924743652344 9176.9384765625 95.87724304199219 6316.13720703125 112.59567260742188 5327.6083984375 114.4718246459961 5396.81591796875 122.93865966796875 4625.99072265625 128.0510711669922 10017.8779296875 129.91641235351562 6669.98193359375 129.91990661621094 6825.44970703125 129.97413635253906 6990.84033203125 129.9774627685547 4949.62841796875 129.98321533203125 8111.89453125 129.9920654296875 10009.7666015625 129.9964141845703 7842.03125 130.00572204589844 14406.7294921875 130.0145721435547 13963.189453125 130.0183868408203 10638.19921875 130.0223388671875 10519.2080078125 130.0280303955078 19385.310546875 130.03172302246094 15363.2626953125 130.03701782226562 18871.65625 130.04592895507812 28687.462890625 130.06642150878906 4078334.25 130.08238220214844 22229.4296875 130.09068298339844 27614.447265625 130.09432983398438 19286.197265625 130.09890747070312 15738.4814453125 130.10369873046875 15683.1611328125 130.10838317871094 14767.9833984375 130.1174774169922 12821.9287109375 130.12147521972656 9901.92578125 130.12547302246094 7785.4462890625 130.13113403320312 11987.8896484375 130.16697692871094 6519.39453125 130.170166015625 4651.40625 131.26747131347656 6684.4091796875 133.6521759033203 5074.16455078125 133.65736389160156 5295.98974609375 133.68505859375 11739.779296875 133.6910858154297 11965.5400390625 133.71827697753906 6057.34130859375 133.74403381347656 9501.9638671875 133.77565002441406 8359.0537109375 133.79771423339844 6292.23876953125 133.8048553466797 5807.87939453125 133.8730010986328 5186.73193359375 140.5013885498047 5721.43505859375 158.63394165039062 4397.44140625 166.5337371826172 4879.98388671875 166.5421905517578 4994.4833984375 179.97349548339844 5637.35546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677680 PEPMASS=349.119324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677680 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677680 SCANS=863 85.17439270019531 11270.07421875 86.14575958251953 5322.90625 90.89957427978516 5414.21044921875 91.66873931884766 4786.11669921875 95.02546691894531 4673.03857421875 95.60163879394531 4522.384765625 95.66558837890625 6137.197265625 95.68389129638672 7127.2373046875 95.6925048828125 18893.572265625 95.69841766357422 5175.9208984375 95.704833984375 5644.63818359375 95.70938110351562 11370.1220703125 95.72100830078125 9523.6259765625 95.72555541992188 9401.6748046875 95.74007415771484 10703.7236328125 95.75331115722656 8499.875 95.76419067382812 4665.3740234375 95.77066040039062 5122.0126953125 95.78018951416016 9889.275390625 95.79291534423828 9395.478515625 95.79923248291016 6877.43896484375 95.81963348388672 8397.974609375 95.82743835449219 6364.193359375 95.84701538085938 6927.7080078125 95.85363006591797 5589.3525390625 102.72471618652344 5148.26513671875 109.68109893798828 4626.3330078125 130.06626892089844 60937.44140625 131.2696075439453 6857.84423828125 132.6873016357422 4913.02783203125 133.65037536621094 7018.88134765625 133.67782592773438 8491.2255859375 133.68771362304688 12402.13671875 133.69772338867188 6539.40283203125 133.71258544921875 5987.44873046875 133.7230682373047 8318.7353515625 133.74168395996094 10399.5849609375 133.760986328125 5881.33154296875 133.79310607910156 5830.4638671875 133.80714416503906 6267.73486328125 137.6375274658203 5040.45751953125 166.54066467285156 8373.9423828125 167.97763061523438 4828.70068359375 174.05604553222656 227736.65625 192.35760498046875 8749.1220703125 198.6365966796875 6995.60595703125 199.41070556640625 12033.466796875 199.6245574951172 7471.3203125 199.64305114746094 11383.5625 199.6774139404297 9782.3134765625 199.7057647705078 13033.7353515625 199.7590789794922 10443.2802734375 199.8067169189453 12174.8798828125 199.88894653320312 10194.267578125 199.97157287597656 6745.83935546875 200.1050262451172 4832.31005859375 205.603759765625 7450.11083984375 223.22357177734375 5206.92236328125 255.1123504638672 4833.49755859375 260.21820068359375 8933.9013671875 263.033935546875 5304.16064453125 271.2550964355469 17893.240234375 283.8638000488281 15963.5849609375 287.1792297363281 5721.57421875 330.0967102050781 5146.30859375 330.1789245605469 7643.87548828125 330.2760925292969 5061.322265625 330.3238525390625 5814.64794921875 339.8791198730469 14349.4169921875 340.6969909667969 31125.353515625 354.29193115234375 11678.5341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677681 PEPMASS=371.101257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677681 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677681 SCANS=1221 95.65678405761719 4946.07421875 95.66268920898438 5444.56982421875 95.68092346191406 10879.376953125 95.69036865234375 16567.94140625 95.69634246826172 7139.748046875 95.7033462524414 16246.873046875 95.71501159667969 6989.978515625 95.7235336303711 5926.0888671875 95.73181915283203 7497.55810546875 95.74363708496094 10311.748046875 95.75838470458984 9981.6220703125 95.76644134521484 9113.146484375 95.7876205444336 9999.576171875 95.79438781738281 10738.12890625 95.81471252441406 5011.99755859375 95.8208236694336 10658.55078125 96.63348388671875 4991.13134765625 106.4721908569336 5155.75732421875 131.24310302734375 6681.9599609375 133.59957885742188 4546.833984375 133.62571716308594 4524.1923828125 133.6366729736328 6661.15185546875 133.65036010742188 10915.3310546875 133.6650848388672 9845.91796875 133.69451904296875 9496.2958984375 133.70639038085938 8845.4296875 133.72691345214844 8034.353515625 133.74526977539062 5114.216796875 133.76580810546875 7221.763671875 133.80099487304688 9774.0908203125 134.61517333984375 4570.91943359375 150.38645935058594 5551.89794921875 165.1452178955078 5506.48095703125 191.10548400878906 22388.0625 191.1210174560547 19674.376953125 192.00775146484375 5147.92919921875 192.3218231201172 5094.3642578125 195.82614135742188 4715.10302734375 198.64015197753906 7304.30126953125 199.41477966308594 9987.0703125 199.4968719482422 5303.55419921875 199.6078338623047 4894.14697265625 199.6278076171875 12544.310546875 199.66497802734375 13326.583984375 199.7097625732422 9390.2333984375 199.77220153808594 11858.8857421875 199.79531860351562 7289.70458984375 199.80372619628906 6173.08642578125 199.82638549804688 9655.30859375 199.85537719726562 6233.07666015625 199.8892364501953 5879.37890625 199.9065704345703 7481.173828125 199.97511291503906 5730.72998046875 205.6055908203125 7920.92822265625 228.60240173339844 4703.04443359375 229.47373962402344 4623.47119140625 260.2196350097656 9799.8037109375 271.1932373046875 13775.1640625 272.287841796875 4302.80908203125 273.61236572265625 9169.515625 276.5290832519531 7042.857421875 279.5521545410156 5292.0224609375 279.7961120605469 5883.5341796875 279.98046875 5594.716796875 280.024658203125 5144.46142578125 283.8638916015625 14040.408203125 284.0495910644531 5511.02685546875 330.11517333984375 9597.7041015625 330.32421875 7564.4150390625 339.8802795410156 11562.87890625 340.7082824707031 36200.04296875 354.20758056640625 12496.0185546875 369.81072998046875 5081.349609375 375.8851623535156 5772.18701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677682 PEPMASS=360.13501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677682 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677682 SCANS=1026 85.21697998046875 5209.57861328125 85.27566528320312 6258.3349609375 85.28755950927734 9280.421875 85.29314422607422 9947.9697265625 85.30558776855469 5225.52197265625 95.14607238769531 5436.19775390625 95.15282440185547 6560.048828125 95.16522979736328 8835.8046875 95.1693344116211 9972.2626953125 95.1787109375 11345.26953125 95.18688201904297 5570.203125 95.19548797607422 15340.4873046875 95.21896362304688 9931.7021484375 95.23135375976562 8135.86767578125 95.25969696044922 7561.88623046875 95.26533508300781 5623.4306640625 95.2867202758789 8800.509765625 95.29996490478516 7501.21826171875 95.3205337524414 5400.3134765625 97.17725372314453 4447.4931640625 99.0081787109375 4878.86279296875 108.13557434082031 4897.53076171875 123.73986053466797 4572.3955078125 131.269287109375 6333.76123046875 131.27716064453125 4062.718994140625 132.90899658203125 8803.05078125 132.9229736328125 9570.1005859375 132.9335479736328 7939.3701171875 132.9535369873047 12459.5546875 132.968017578125 4320.6865234375 132.97438049316406 4796.3349609375 132.98716735839844 8093.11083984375 133.0092010498047 8815.2939453125 133.02392578125 8334.20703125 133.0691680908203 6083.57861328125 137.618896484375 4931.71533203125 155.6697998046875 5993.853515625 159.09315490722656 7211.11376953125 170.31268310546875 5507.2158203125 192.35853576660156 10182.6279296875 198.5403594970703 8311.1884765625 198.55723571777344 10012.642578125 198.5750732421875 11467.05859375 198.5976104736328 12600.9658203125 198.6203155517578 9632.4345703125 198.65606689453125 13614.8603515625 198.72125244140625 10223.2841796875 198.75636291503906 12726.7158203125 198.80184936523438 15295.1279296875 198.88113403320312 6914.21875 199.540283203125 9828.0 203.08250427246094 278800.96875 212.71661376953125 5548.46044921875 231.07728576660156 7294.173828125 260.1863708496094 7429.5556640625 260.2401428222656 6279.75341796875 271.25213623046875 11977.35546875 278.52020263671875 6407.08349609375 279.0932312011719 7665.98046875 280.74859619140625 6389.15625 283.8625793457031 17704.0625 289.6114807128906 5014.14501953125 316.14923095703125 5325.8017578125 328.2160339355469 8641.4638671875 328.3133850097656 4847.2001953125 328.3849182128906 9028.9619140625 339.841064453125 11295.6416015625 339.8667907714844 7613.6708984375 341.1357421875 13738.2421875 341.168212890625 34921.05078125 341.281982421875 6941.87109375 354.289794921875 14500.90234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677683 PEPMASS=721.277405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677683 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677683 SCANS=968 192.3606719970703 25374.744140625 198.56826782226562 29955.5546875 198.58721923828125 44657.33203125 198.60079956054688 31873.87109375 198.61920166015625 18526.3828125 198.64405822753906 28117.18359375 198.66001892089844 33322.01171875 198.6853485107422 24109.8125 198.72555541992188 29563.244140625 198.74465942382812 16743.109375 198.75567626953125 20650.833984375 198.908447265625 15598.716796875 199.54013061523438 35758.63671875 203.08204650878906 206292.421875 205.57923889160156 25046.822265625 213.77072143554688 18435.5078125 224.39968872070312 13843.8310546875 231.07656860351562 24768.00390625 234.8942108154297 17406.232421875 236.8726806640625 15161.0732421875 237.0476837158203 17529.0390625 252.93344116210938 15364.5595703125 254.42433166503906 17807.828125 260.1871643066406 38893.6875 267.34136962890625 14755.3701171875 269.8526916503906 15908.828125 271.2598571777344 44009.27734375 277.71746826171875 18211.501953125 280.5069274902344 17903.216796875 280.82757568359375 19365.958984375 281.0468444824219 17940.447265625 283.8631286621094 59750.265625 284.3149719238281 16036.6943359375 316.14544677734375 25540.369140625 328.4071044921875 29155.87890625 339.83526611328125 41007.5234375 341.0811462402344 24480.869140625 341.13885498046875 101714.3203125 354.30023193359375 53949.8203125 359.2586364746094 20660.048828125 359.7751770019531 34712.8828125 359.7979431152344 27480.14453125 359.8177490234375 33078.05078125 359.8394775390625 32304.556640625 359.85906982421875 39880.40234375 359.8799743652344 42637.25390625 359.9007568359375 44449.76953125 359.9219055175781 47885.4921875 359.9414978027344 58978.8984375 359.96270751953125 61285.36328125 359.98284912109375 71732.1171875 360.0049133300781 68946.5546875 360.02423095703125 83888.421875 360.0450439453125 87382.390625 360.0639343261719 77270.8828125 360.13507080078125 14698178.0 360.211669921875 74767.515625 360.2305908203125 88793.296875 360.25286865234375 71403.40625 360.27105712890625 88186.2890625 360.29351806640625 59900.515625 360.3129577636719 61628.77734375 360.3347473144531 48620.7109375 360.3542175292969 50766.76953125 360.3771057128906 36790.42578125 360.3952331542969 44872.125 360.4173889160156 34614.76953125 360.43743896484375 34861.18359375 360.480224609375 25314.16796875 360.49884033203125 31630.49609375 360.56585693359375 17177.080078125 360.5808410644531 28005.859375 361.1383361816406 314264.0625 443.10455322265625 17578.791015625 462.5497741699219 33311.7734375 468.3144836425781 17447.25390625 482.24102783203125 41176.37109375 483.60858154296875 16494.220703125 565.2938232421875 21987.111328125 573.9047241210938 64493.42578125 644.16845703125 16607.529296875 666.0750122070312 83771.3203125 674.5610961914062 16659.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677684 PEPMASS=743.25946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677684 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677684 SCANS=974 192.35440063476562 8407.4443359375 198.4832000732422 7103.29443359375 198.50111389160156 10037.115234375 198.53977966308594 8525.9541015625 198.5645294189453 6429.1826171875 198.58273315429688 8873.6728515625 198.60598754882812 7573.87109375 198.6240997314453 13419.8701171875 198.67190551757812 9934.0283203125 198.70338439941406 8256.537109375 198.7575225830078 9435.1484375 198.77931213378906 4870.328125 198.83526611328125 7932.9970703125 199.53919982910156 12823.7021484375 205.58287048339844 8368.125 260.1875915527344 9601.8388671875 271.2467956542969 11278.185546875 273.612060546875 6398.0634765625 278.2336730957031 5163.6318359375 279.96197509765625 7266.619140625 280.28704833984375 7160.71044921875 280.71368408203125 4781.65283203125 283.8621520996094 13765.28125 328.1205749511719 7227.021484375 328.2418518066406 8307.126953125 328.4576416015625 7280.3017578125 329.632568359375 4907.3896484375 339.8382568359375 11362.6171875 341.110595703125 8812.9208984375 341.1571044921875 30807.212890625 341.20703125 11687.052734375 354.28271484375 12732.0 360.1383972167969 11617.9599609375 382.1164855957031 83509.8515625 392.87103271484375 5110.3583984375 462.5548400878906 8586.890625 470.70843505859375 5106.25830078125 482.214599609375 9346.7236328125 573.8738403320312 19927.341796875 643.4495849609375 7241.251953125 666.0868530273438 23779.212890625 708.9913330078125 5261.82763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677685 PEPMASS=360.135284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677685 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677685 SCANS=1031 85.26332092285156 5434.05419921875 85.27039337158203 6617.5078125 85.2773208618164 10990.673828125 88.82525634765625 4756.39990234375 95.10319519042969 6884.09716796875 95.12893676757812 11937.0068359375 95.13925170898438 6076.51708984375 95.14627838134766 19636.974609375 95.15450286865234 15421.984375 95.18460845947266 8229.771484375 95.19942474365234 11547.2578125 95.21613311767578 6845.77978515625 95.22635650634766 8191.541015625 95.24613189697266 6412.8193359375 95.2525863647461 7595.70263671875 95.26140594482422 6029.30078125 95.27983856201172 6687.791015625 110.45068359375 4399.4794921875 110.97367095947266 5233.58984375 115.58751678466797 4833.33154296875 124.80441284179688 4945.5107421875 124.95794677734375 5286.30810546875 128.20217895507812 6052.87841796875 129.24501037597656 5010.60107421875 132.8553466796875 8922.7333984375 132.88372802734375 12531.01171875 132.8970947265625 7145.89794921875 132.9372100830078 5869.95458984375 132.97149658203125 10799.755859375 133.05496215820312 4957.00146484375 140.71429443359375 5681.1611328125 152.77249145507812 5459.42822265625 159.09349060058594 10252.279296875 169.52008056640625 5948.35693359375 190.93092346191406 5395.00439453125 192.3518524169922 7917.3408203125 198.44580078125 6025.92333984375 198.4861602783203 15094.5 198.50303649902344 5069.56884765625 198.52113342285156 13682.06640625 198.57200622558594 12082.537109375 198.62689208984375 6783.14599609375 198.6514892578125 15167.6748046875 198.6739044189453 9028.8681640625 198.73130798339844 9389.0751953125 198.7577362060547 11651.6220703125 199.53488159179688 13314.474609375 203.0824737548828 349446.5625 205.57131958007812 11085.0693359375 260.1750793457031 7397.2734375 271.2181091308594 7761.658203125 271.24884033203125 14937.0390625 279.28863525390625 5496.1142578125 280.3017578125 5804.20654296875 280.8349609375 5410.9404296875 283.8636474609375 17999.8125 328.07098388671875 10129.7548828125 328.2458801269531 8215.888671875 333.10552978515625 5757.99755859375 339.823974609375 13331.0302734375 341.0570068359375 7695.51220703125 341.1098937988281 33799.90625 341.1626281738281 6205.875 354.2807922363281 14439.7109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677686 PEPMASS=721.277771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677686 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677686 SCANS=974 190.9919891357422 17510.126953125 192.33258056640625 30714.912109375 198.3876190185547 23998.98046875 198.40150451660156 20615.5 198.4193572998047 37799.66796875 198.46644592285156 29409.904296875 198.5358428955078 29932.080078125 198.58526611328125 17035.140625 198.61798095703125 35196.09375 198.6463623046875 22737.48828125 198.6658477783203 24968.568359375 198.705322265625 18614.75 198.75039672851562 20979.0546875 199.53433227539062 36826.94140625 203.08213806152344 193191.0 205.57376098632812 27846.55078125 206.93927001953125 15131.435546875 231.07774353027344 26799.818359375 239.1108856201172 21202.9453125 256.43585205078125 17635.78125 260.1788635253906 35764.69140625 271.21978759765625 41807.30078125 283.8638000488281 48295.81640625 316.14678955078125 39456.47265625 327.8846435546875 20999.5546875 327.9222412109375 17884.177734375 328.0906677246094 18960.720703125 339.8260803222656 39619.02734375 341.0589294433594 103253.15625 341.1026611328125 32853.36328125 348.97021484375 19768.3515625 354.2486572265625 44634.03515625 359.83660888671875 44363.12890625 359.88153076171875 27526.564453125 359.8997802734375 39164.8671875 359.94024658203125 58083.3125 359.9640197753906 41935.96484375 359.9836120605469 52173.30078125 360.0032653808594 66247.59375 360.02484130859375 62794.88671875 360.0459289550781 60915.109375 360.06378173828125 61989.03515625 360.1350402832031 12189231.0 360.2115478515625 58966.31640625 360.2311096191406 67469.484375 360.25079345703125 71404.1171875 360.2730712890625 52074.21875 360.2919616699219 57958.56640625 360.3138122558594 45735.87109375 360.3374938964844 33879.3046875 360.353515625 47662.578125 360.375244140625 35690.4921875 360.4770812988281 37586.08984375 361.1380920410156 617612.4375 361.1786804199219 19408.03125 416.1501770019531 17092.373046875 459.7005310058594 17845.5546875 462.5398864746094 38786.92578125 472.2542419433594 17008.939453125 482.17340087890625 43070.92578125 528.3631591796875 19853.4140625 573.8231811523438 66076.2421875 643.02392578125 21053.720703125 643.103515625 16956.3203125 643.2158813476562 21449.162109375 643.5072631835938 18267.40625 666.0556640625 79688.515625 691.46533203125 18175.6875 END IONS BEGIN IONS TITLE=CCMSLIB00006677687 PEPMASS=360.135345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677687 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677687 SCANS=996 85.26780700683594 5913.85791015625 85.27384948730469 15469.6650390625 85.29730224609375 4991.14892578125 89.19535827636719 4624.57373046875 92.50564575195312 5296.0869140625 95.16912078857422 5059.0322265625 95.20172119140625 12650.6884765625 95.21683502197266 10776.1982421875 95.22269439697266 7541.56201171875 95.2276611328125 6926.66650390625 95.23455047607422 6443.41357421875 95.25325775146484 12569.9599609375 95.27125549316406 13520.7724609375 95.28582763671875 5115.89990234375 95.29847717285156 6715.8154296875 95.34014129638672 5626.44091796875 95.72162628173828 5145.49609375 102.7252426147461 5670.95263671875 116.05079650878906 21001.484375 131.27098083496094 7676.46142578125 132.9112091064453 5499.89599609375 132.95587158203125 11022.5322265625 132.96714782714844 8780.0732421875 132.98138427734375 8023.662109375 133.00123596191406 9864.13671875 133.01031494140625 8895.1533203125 133.02662658691406 7388.5224609375 133.03538513183594 4835.65380859375 133.04673767089844 8681.564453125 133.06019592285156 6779.97119140625 133.0756378173828 9422.9287109375 133.12045288085938 8112.755859375 142.06602478027344 7453.708984375 144.51060485839844 5067.587890625 148.69528198242188 5665.18798828125 153.78890991210938 4500.18115234375 153.9947052001953 4520.896484375 156.04490661621094 9343.5419921875 159.09243774414062 45458.83203125 167.4796905517578 4599.26953125 173.6042022705078 5651.00048828125 185.0704345703125 4769.02783203125 192.35951232910156 7983.90185546875 198.58871459960938 6594.94580078125 198.60986328125 13967.8544921875 198.6305389404297 7217.5615234375 198.64857482910156 8104.95458984375 198.67550659179688 7091.32275390625 198.6909942626953 15475.251953125 198.7296142578125 8518.2763671875 198.74156188964844 6195.453125 198.77932739257812 9447.9248046875 198.8097686767578 9996.4404296875 198.86785888671875 9751.25390625 198.89004516601562 6790.814453125 198.94845581054688 5017.7705078125 198.9691925048828 6820.63037109375 199.5259246826172 10598.7216796875 203.03797912597656 4824.892578125 203.04388427734375 7891.73486328125 203.08242797851562 1329923.125 206.16961669921875 5435.21923828125 231.0773468017578 34332.01953125 233.34056091308594 5523.53515625 239.68319702148438 5162.79736328125 260.1771545410156 12457.4111328125 267.9835205078125 4198.18115234375 268.8470458984375 5139.611328125 271.2581481933594 14993.5029296875 273.6088562011719 9487.306640625 277.003173828125 4890.2451171875 280.0390319824219 8403.970703125 283.86419677734375 12930.802734375 302.65545654296875 5037.34765625 316.1468505859375 17315.314453125 328.4386291503906 6241.34765625 328.62786865234375 5291.7509765625 328.6841735839844 7800.01708984375 339.8219909667969 12662.8349609375 341.09228515625 32387.673828125 341.1519470214844 5888.3134765625 341.2111511230469 5630.55322265625 348.95831298828125 5771.72607421875 354.3005676269531 18194.4921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677688 PEPMASS=721.278015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677688 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677688 SCANS=977 198.5883331298828 15377.125 198.6098175048828 17922.24609375 198.64508056640625 26112.5703125 198.6748809814453 21693.982421875 198.7239532470703 18003.19921875 198.74642944335938 19511.79296875 198.77273559570312 17673.84765625 198.80621337890625 18808.203125 198.8558807373047 16532.431640625 199.52943420410156 25428.0078125 203.0824432373047 87933.0625 205.584228515625 16488.595703125 211.21142578125 11915.2841796875 231.07582092285156 15942.6064453125 260.1922912597656 20473.33984375 271.2265930175781 30941.05078125 273.6103820800781 13541.7900390625 273.9849853515625 11697.859375 279.5356140136719 14137.0146484375 280.2943115234375 18945.263671875 283.8617858886719 36475.015625 284.45208740234375 11310.4736328125 296.5135192871094 11241.6904296875 323.07623291015625 11921.5458984375 328.26788330078125 14423.4326171875 328.6121520996094 19741.046875 339.84332275390625 24162.609375 341.114990234375 72332.515625 354.256103515625 39280.28515625 359.9245910644531 14346.2646484375 359.94122314453125 22392.142578125 359.9866943359375 19809.12890625 360.0031433105469 30339.873046875 360.0263366699219 29019.0078125 360.0437316894531 42273.09375 360.1348876953125 6094583.0 360.2326354980469 27165.740234375 360.25146484375 29295.91015625 360.2715148925781 30734.189453125 360.2939758300781 20823.5625 360.3131103515625 22992.142578125 360.33331298828125 21817.578125 360.4557800292969 11876.5947265625 361.1380615234375 649192.0625 393.7303466796875 11744.2509765625 462.561279296875 18681.623046875 482.1852722167969 29493.9453125 565.2549438476562 15628.5126953125 573.8329467773438 44883.6171875 587.1297607421875 11932.849609375 666.0946044921875 50777.828125 699.8250122070312 11422.072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677689 PEPMASS=743.259827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677689 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677689 SCANS=988 192.359130859375 9792.0966796875 198.5828094482422 5566.39501953125 198.61282348632812 11245.0478515625 198.64549255371094 9783.83203125 198.6908416748047 14641.2099609375 198.74624633789062 12735.87109375 198.80284118652344 11594.544921875 198.8428192138672 6449.7373046875 198.88497924804688 8299.4912109375 198.94430541992188 5238.0224609375 198.96998596191406 6065.2294921875 199.52926635742188 11924.490234375 205.5851593017578 10578.2373046875 211.23387145996094 4831.6904296875 211.7349395751953 4925.1962890625 213.936279296875 4828.556640625 214.3258514404297 5470.10400390625 221.7943878173828 4910.70458984375 227.4882049560547 6359.12451171875 244.94639587402344 5394.4580078125 260.1944580078125 9350.3486328125 271.2565612792969 15335.935546875 273.1643371582031 4604.41064453125 278.92230224609375 6570.51904296875 280.84197998046875 6353.14453125 283.8631896972656 16085.7490234375 328.2474365234375 6540.01806640625 328.44903564453125 7421.4609375 328.548583984375 4835.31103515625 328.6300048828125 6256.84228515625 339.8451843261719 12570.5263671875 341.07611083984375 11814.0166015625 341.1202392578125 28643.564453125 341.1654052734375 8678.0400390625 341.227294921875 7669.107421875 354.2919006347656 13992.4873046875 369.8819885253906 7066.17236328125 382.11865234375 13732.8720703125 410.8986511230469 6419.43505859375 471.19354248046875 5865.7060546875 482.23223876953125 12946.0439453125 515.1611328125 5930.7431640625 565.2691650390625 9457.30859375 573.8998413085938 19083.365234375 598.5404663085938 5388.1083984375 643.7753295898438 7681.3369140625 666.0961303710938 23470.671875 713.657470703125 4900.9072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677690 PEPMASS=360.136139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677690 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677690 SCANS=1084 85.12287902832031 11072.865234375 85.13095092773438 13963.33984375 85.1369857788086 27899.765625 87.10851287841797 9994.2685546875 96.4969253540039 14398.013671875 96.50629425048828 15256.349609375 96.51145935058594 16583.3046875 96.52095794677734 11054.822265625 96.52408599853516 15150.1259765625 96.52867126464844 10795.36328125 96.5350341796875 16934.9296875 96.55500793457031 12649.6962890625 96.56787109375 8968.1748046875 96.595458984375 10589.9375 96.60787963867188 18968.994140625 96.6355972290039 16802.859375 96.6628646850586 10291.7216796875 102.97335815429688 8759.8876953125 115.5806655883789 7742.23681640625 116.05097198486328 466208.65625 118.75090026855469 7732.30224609375 125.2028579711914 8523.5966796875 128.05117797851562 65631.84375 130.0663604736328 17258.537109375 131.27200317382812 13803.41015625 134.74954223632812 6904.9833984375 134.7755584716797 12820.35546875 134.78652954101562 15330.767578125 134.8150177001953 16718.96875 134.83016967773438 13678.8056640625 134.86163330078125 13100.013671875 134.88841247558594 15772.7958984375 134.94558715820312 11267.99609375 134.97802734375 7532.67333984375 142.0665740966797 213232.703125 142.77923583984375 8225.32421875 146.06155395507812 13715.21875 154.8638916015625 8035.9931640625 156.04580688476562 272868.4375 157.07672119140625 17008.306640625 159.09317016601562 921791.0 166.43008422851562 10162.2490234375 166.4387969970703 11368.677734375 168.4178924560547 8213.0390625 180.30673217773438 9321.9296875 186.0563507080078 95755.71875 187.23565673828125 7381.755859375 192.35975646972656 13494.380859375 198.44845581054688 13299.4296875 199.0881805419922 15028.3017578125 199.21896362304688 18884.755859375 201.3328094482422 12423.123046875 201.34739685058594 14989.9990234375 201.35739135742188 13517.279296875 201.3794708251953 9650.2216796875 201.40115356445312 16322.6064453125 201.416015625 13140.87890625 201.43905639648438 20991.19921875 201.45834350585938 12367.6259765625 201.4646759033203 12831.4072265625 201.49806213378906 14249.7021484375 201.512939453125 24079.17578125 201.537841796875 8365.5751953125 201.54739379882812 9278.1201171875 201.5917510986328 18748.75390625 201.6764373779297 13710.818359375 202.24302673339844 28354.009765625 202.25567626953125 11252.447265625 202.49517822265625 11263.2216796875 202.5030975341797 14504.126953125 202.52024841308594 16546.56640625 202.5399169921875 9985.703125 202.54649353027344 15429.2138671875 202.56553649902344 10553.2099609375 202.5727996826172 15407.1591796875 202.5908203125 13640.3369140625 202.59889221191406 17389.876953125 202.6094512939453 11186.8671875 202.6165008544922 16312.55859375 202.63504028320312 13274.0302734375 202.64266967773438 17987.380859375 202.66128540039062 14088.4912109375 202.66873168945312 20796.9609375 202.67835998535156 16148.0400390625 202.68719482421875 16003.6171875 202.69496154785156 20215.30078125 202.70367431640625 22829.453125 202.7133026123047 17414.912109375 202.72125244140625 21738.205078125 202.73025512695312 19405.818359375 202.73995971679688 17605.931640625 202.74717712402344 25819.640625 202.75704956054688 20835.57421875 202.7645721435547 30285.783203125 202.775390625 19087.6484375 202.7822265625 25515.544921875 202.79122924804688 26867.08984375 202.80029296875 25873.40234375 202.80845642089844 31102.427734375 202.81805419921875 26349.5859375 202.8258514404297 32939.22265625 202.83587646484375 28144.58984375 202.84310913085938 40212.9453125 202.85317993164062 28141.451171875 202.86093139648438 34990.43359375 202.87039184570312 32813.12109375 202.878173828125 44344.97265625 202.8882598876953 33293.78125 202.8957977294922 45656.73828125 202.9049835205078 43944.0234375 202.91380310058594 45831.55078125 202.92201232910156 53338.421875 202.93247985839844 41256.37109375 202.9394073486328 62465.56640625 202.94825744628906 65551.1484375 202.9586181640625 50736.1015625 202.96556091308594 73913.8671875 202.97518920898438 65243.546875 202.9836883544922 76371.1328125 202.99188232421875 97386.0078125 203.0016632080078 82020.796875 203.009521484375 110776.8671875 203.01885986328125 104915.2109375 203.02723693847656 128033.96875 203.0357666015625 149650.28125 203.0450897216797 138446.125 203.05270385742188 124854.265625 203.0828094482422 23191622.0 203.11505126953125 128073.4609375 203.123046875 161127.359375 203.13229370117188 126619.375 203.14100646972656 118061.921875 203.14927673339844 117783.5078125 203.15878295898438 90832.2109375 203.16665649414062 105327.3046875 203.17665100097656 68063.203125 203.1844482421875 77853.484375 203.19320678710938 72368.0390625 203.20278930664062 59087.54296875 203.21047973632812 74689.140625 203.2196044921875 57718.16796875 203.22903442382812 46393.46875 203.23672485351562 58851.0625 203.24681091308594 40865.2109375 203.25433349609375 49185.5390625 203.26329040527344 45516.60546875 203.27288818359375 34889.28515625 203.28062438964844 42518.9453125 203.2899627685547 35033.65234375 203.29849243164062 35515.23046875 203.30723571777344 34592.62890625 203.31602478027344 33032.94140625 203.32485961914062 31019.552734375 203.33334350585938 32670.77734375 203.3429412841797 25487.14453125 203.3509063720703 29455.64453125 203.35971069335938 28426.79296875 203.36915588378906 24026.111328125 203.37684631347656 31545.078125 203.38796997070312 18262.314453125 203.39451599121094 26778.10546875 203.4034881591797 25890.6015625 203.41282653808594 20903.28125 203.42156982421875 19385.962890625 203.42947387695312 26049.396484375 203.44056701660156 15130.8681640625 203.4471435546875 22023.34375 203.4561767578125 21391.658203125 203.4652862548828 17826.66796875 203.47401428222656 17830.3828125 203.4829559326172 16858.1484375 203.49082946777344 23495.96484375 203.5017852783203 12819.4404296875 203.50857543945312 19895.716796875 203.5270538330078 13678.2294921875 203.53501892089844 17463.31640625 203.55331420898438 12691.26953125 203.56179809570312 14544.7431640625 203.57008361816406 16501.966796875 203.5901641845703 9429.927734375 203.59628295898438 14860.9208984375 203.60604858398438 11991.103515625 203.6138458251953 16636.294921875 203.63363647460938 9202.05078125 203.64015197753906 14688.798828125 203.677734375 8354.1826171875 203.68405151367188 13873.6416015625 203.703857421875 8069.91650390625 203.71026611328125 12503.2744140625 203.72796630859375 15774.8388671875 203.78993225097656 13353.6376953125 203.7981719970703 12137.3984375 203.92713928222656 25869.2578125 204.08692932128906 128932.171875 205.47265625 10821.2060546875 205.4792022705078 11378.8095703125 231.0778350830078 717263.25 243.07684326171875 14078.9140625 260.0616760253906 16741.708984375 271.2325439453125 9178.0439453125 271.2559814453125 17425.97265625 273.6112976074219 11898.00390625 283.86236572265625 21624.662109375 284.0548400878906 8644.8310546875 316.1456298828125 305201.78125 332.80145263671875 9709.69140625 332.90411376953125 9557.5361328125 332.9289855957031 7709.7978515625 332.98760986328125 17373.052734375 333.0438537597656 9084.08203125 333.1241455078125 8299.0205078125 333.28955078125 8972.4638671875 339.6717834472656 21397.93359375 340.50677490234375 6985.18408203125 340.5483703613281 56275.859375 342.1256408691406 11210.71484375 354.28997802734375 21715.197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677691 PEPMASS=721.279602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677691 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677691 SCANS=1086 192.36135864257812 21478.3984375 198.3971710205078 17057.0859375 198.44984436035156 20238.736328125 199.21815490722656 27000.65234375 201.3069305419922 22243.779296875 201.3218994140625 22951.767578125 201.3582305908203 20310.009765625 201.39022827148438 23278.044921875 201.40814208984375 9746.287109375 201.4198760986328 15431.7578125 201.4398193359375 23381.78515625 201.46299743652344 18242.28125 201.49070739746094 38339.01171875 201.52748107910156 15012.4443359375 201.57273864746094 23378.35546875 201.656005859375 17556.392578125 203.0822296142578 59988.95703125 205.4814910888672 18915.5390625 210.28562927246094 12618.2783203125 211.97299194335938 12056.78515625 217.95144653320312 11917.0478515625 247.62979125976562 13357.4951171875 260.0632629394531 27906.130859375 271.2584228515625 30447.23828125 273.6098327636719 19342.751953125 279.82135009765625 14515.3291015625 280.3855895996094 16827.798828125 283.86346435546875 34988.62890625 307.100341796875 14124.0556640625 316.1428527832031 20597.798828125 332.78704833984375 14365.05859375 332.9584045410156 20781.2109375 333.09857177734375 14117.6650390625 339.6723937988281 29431.599609375 340.4361572265625 19335.0703125 340.54620361328125 74065.75 354.298828125 29359.173828125 359.96685791015625 12971.4736328125 359.98187255859375 26364.056640625 360.04345703125 42970.78515625 360.135498046875 4963865.0 360.2123107910156 19888.17578125 360.23089599609375 27409.35546875 360.2505798339844 31358.4921875 360.27471923828125 17223.302734375 360.29180908203125 23112.498046875 361.1387023925781 335647.34375 410.90167236328125 17007.8828125 428.2054138183594 11700.7705078125 482.2438049316406 34832.4609375 558.5409545898438 14912.595703125 565.2576293945312 21919.634765625 573.904541015625 50375.69140625 652.5820922851562 19571.99609375 652.7562255859375 17384.982421875 665.764404296875 61816.05078125 665.9939575195312 13676.70703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677692 PEPMASS=360.136322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677692 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677692 SCANS=1085 85.14464569091797 27379.673828125 87.08478546142578 9726.3916015625 87.63209533691406 9160.064453125 88.43051147460938 8610.7041015625 90.34104919433594 9163.3935546875 95.73540496826172 8611.912109375 96.5872573852539 10816.0439453125 96.5918960571289 7907.4755859375 96.61616516113281 21226.720703125 96.62345123291016 22054.841796875 96.63459777832031 22218.638671875 96.64291381835938 17721.259765625 96.67144775390625 14528.201171875 96.67825317382812 23861.37890625 96.68522644042969 10872.9716796875 96.70497131347656 23920.12109375 96.73273468017578 13984.1806640625 96.74324035644531 13708.724609375 96.77178192138672 10330.60546875 99.8246078491211 7859.814453125 102.72509765625 11526.5029296875 116.05094146728516 458595.5 120.55868530273438 11576.462890625 128.0510711669922 53242.828125 130.06663513183594 24322.46875 131.2708740234375 21245.044921875 134.93014526367188 11960.3544921875 134.93934631347656 13500.845703125 134.9494171142578 8400.6982421875 134.97447204589844 13485.4677734375 134.98422241210938 11128.5771484375 134.99624633789062 15327.642578125 135.03395080566406 16715.501953125 135.083740234375 10995.8515625 137.57582092285156 9636.51171875 142.06658935546875 222249.4375 146.06211853027344 23929.244140625 156.04586791992188 273930.78125 157.0778350830078 11545.248046875 159.0931396484375 906873.3125 160.87376403808594 10129.5576171875 166.4647216796875 12563.3173828125 176.04183959960938 9505.236328125 186.05618286132812 106332.3828125 192.36192321777344 15059.3505859375 198.4390411376953 8763.6279296875 199.08900451660156 12422.373046875 199.2043914794922 19375.4921875 201.56729125976562 25137.10546875 201.6005401611328 15582.5595703125 201.6193084716797 10083.5595703125 201.63072204589844 16871.283203125 201.64512634277344 12248.67578125 201.6569061279297 11329.126953125 201.66864013671875 10454.634765625 201.72134399414062 28058.568359375 201.74620056152344 18581.57421875 201.7609100341797 9694.0771484375 201.80833435058594 17250.732421875 202.1387176513672 15395.5625 202.15377807617188 13956.2763671875 202.24346923828125 24104.23828125 202.293701171875 14721.54296875 202.47854614257812 11430.806640625 202.4852752685547 15668.279296875 202.58311462402344 10819.79296875 202.59031677246094 16636.25390625 202.61770629882812 13457.7138671875 202.62486267089844 22948.94140625 202.64219665527344 23239.087890625 202.6528778076172 14483.7421875 202.6599578857422 19665.0625 202.66932678222656 17981.40234375 202.67807006835938 18911.677734375 202.68658447265625 19844.55078125 202.69528198242188 20513.3671875 202.70364379882812 26562.71875 202.72207641601562 17047.701171875 202.7303009033203 19301.2578125 202.7388458251953 21926.501953125 202.7482452392578 21737.05078125 202.75596618652344 31486.19921875 202.76528930664062 23422.546875 202.7740936279297 23694.951171875 202.7823944091797 27975.609375 202.7914276123047 25240.41015625 202.7998809814453 28426.41796875 202.80987548828125 25169.91015625 202.81703186035156 35465.69140625 202.8260955810547 34834.71484375 202.83578491210938 28973.345703125 202.8432159423828 38734.40234375 202.85301208496094 31488.892578125 202.8607940673828 42128.6015625 202.87039184570312 33883.71484375 202.87847900390625 41142.953125 202.88746643066406 41998.94921875 202.89608764648438 44543.32421875 202.90478515625 47319.97265625 202.91392517089844 44970.640625 202.9220428466797 56725.59765625 202.9315948486328 50785.65234375 202.9394073486328 68800.296875 202.94891357421875 54916.53515625 202.95733642578125 63758.3984375 202.9659423828125 71750.8515625 202.97496032714844 72602.5390625 202.98348999023438 83351.8125 202.99237060546875 91518.3359375 203.0010528564453 97544.6640625 203.0096435546875 113698.640625 203.01876831054688 112872.3828125 203.02711486816406 137702.9375 203.0364532470703 139506.515625 203.0440673828125 192724.96875 203.0828094482422 24765440.0 203.1139678955078 200358.984375 203.1239776611328 134840.125 203.13211059570312 140433.859375 203.14068603515625 136249.59375 203.14964294433594 116263.71875 203.15835571289062 108763.5078125 203.1669921875 101366.203125 203.1758270263672 88230.578125 203.184814453125 74929.9375 203.19329833984375 74953.171875 203.2021026611328 70783.8203125 203.2109832763672 64367.4140625 203.21945190429688 67405.4296875 203.22853088378906 56711.63671875 203.23727416992188 49700.30078125 203.24583435058594 51750.78125 203.25474548339844 46311.375 203.26356506347656 43897.33984375 203.2720489501953 45876.50390625 203.28091430664062 41991.78515625 203.29013061523438 36029.37109375 203.29820251464844 42014.2734375 203.30810546875 30957.91015625 203.31546020507812 41476.16015625 203.32655334472656 25806.98828125 203.3329315185547 40320.1015625 203.3428192138672 27060.568359375 203.3510284423828 29875.78125 203.3601837158203 28415.400390625 203.36825561523438 31416.25 203.377685546875 24742.1640625 203.3865203857422 23001.33203125 203.3945770263672 29221.7890625 203.4034881591797 27309.18359375 203.41360473632812 19210.99609375 203.42071533203125 27481.068359375 203.430419921875 19829.001953125 203.4387969970703 21176.896484375 203.44740295410156 22755.318359375 203.45660400390625 19334.607421875 203.4647674560547 22552.72265625 203.47476196289062 15449.04296875 203.4822540283203 21621.70703125 203.49240112304688 15572.5546875 203.4997100830078 21818.607421875 203.51087951660156 13566.3583984375 203.5170440673828 23555.837890625 203.5275421142578 13443.4853515625 203.53497314453125 18631.927734375 203.54461669921875 16002.0947265625 203.5537109375 17921.513671875 203.5607147216797 22453.275390625 203.59872436523438 10262.158203125 203.6050262451172 17065.650390625 203.63999938964844 17514.822265625 203.66766357421875 10729.7421875 203.6752166748047 18609.962890625 203.8531036376953 9575.8330078125 203.85946655273438 10288.953125 203.9261932373047 20671.283203125 204.08717346191406 86834.25 231.0778045654297 749820.5 243.07801818847656 21185.251953125 249.57070922851562 9380.3212890625 260.09478759765625 15708.267578125 271.2602233886719 27172.880859375 273.4809875488281 10682.083984375 273.6077575683594 15376.5673828125 279.6370849609375 13323.060546875 279.6826171875 10880.2392578125 283.86285400390625 21221.8203125 316.14581298828125 352200.53125 333.3546142578125 13100.5205078125 333.52008056640625 12163.373046875 333.6000061035156 11662.42578125 339.7167053222656 20752.064453125 340.5773010253906 60027.73046875 342.1263732910156 18405.8125 354.2994079589844 34080.82421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677693 PEPMASS=721.280029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677693 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677693 SCANS=1087 188.00051879882812 12711.8642578125 196.146484375 13819.1640625 198.43722534179688 14113.4150390625 199.2045440673828 23531.791015625 201.49256896972656 21227.826171875 201.5162811279297 23862.82421875 201.5524139404297 31382.990234375 201.600830078125 27771.01171875 201.63104248046875 16799.8671875 201.666259765625 23539.912109375 201.74691772460938 19041.8671875 201.7586669921875 16117.681640625 201.8034210205078 15055.208984375 201.82969665527344 10982.060546875 203.0828857421875 72778.0 205.5023651123047 13679.001953125 210.03443908691406 12618.998046875 220.25250244140625 13778.4677734375 231.0771026611328 15298.6650390625 233.77027893066406 12729.431640625 243.44174194335938 14923.21484375 260.09259033203125 20707.671875 271.2607727050781 42868.6015625 275.4272155761719 12916.6015625 275.6780090332031 13314.6484375 278.4908752441406 13998.998046875 280.28955078125 11654.390625 280.3001403808594 11868.4931640625 280.6463928222656 17049.0234375 280.89324951171875 13830.3505859375 283.86138916015625 46627.39453125 333.2398986816406 14825.1142578125 339.71514892578125 26777.291015625 340.5959167480469 87689.140625 354.3009948730469 42586.44921875 360.0053405761719 20552.595703125 360.023681640625 31518.53125 360.1357116699219 5128020.5 360.2726745605469 21581.3046875 360.2918395996094 24778.94140625 361.13916015625 295360.09375 410.9036560058594 16660.845703125 482.2426452636719 35924.69921875 573.906982421875 42137.62109375 601.33984375 15696.6455078125 653.166748046875 16792.529296875 665.8417358398438 55068.0859375 672.1619873046875 13100.154296875 729.4663696289062 12264.9375 END IONS BEGIN IONS TITLE=CCMSLIB00006677694 PEPMASS=743.262817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677694 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677694 SCANS=1098 191.06637573242188 7228.0576171875 191.0819854736328 11077.3623046875 191.10360717773438 16512.44140625 191.1251983642578 13508.0390625 192.36207580566406 8984.2431640625 198.43258666992188 6666.0361328125 199.20816040039062 10311.912109375 201.5385284423828 10338.0576171875 201.57640075683594 10473.8076171875 201.6012725830078 4798.28759765625 201.61842346191406 7427.09716796875 201.64462280273438 8076.03271484375 201.66122436523438 9700.0126953125 201.71530151367188 12434.5009765625 201.741943359375 8547.755859375 201.79795837402344 7614.29541015625 201.88377380371094 5625.06689453125 202.04135131835938 4586.1845703125 205.49710083007812 7374.765625 233.3668670654297 4491.61572265625 244.3611297607422 5367.40087890625 247.7085723876953 4919.31103515625 252.79901123046875 4722.79833984375 260.0826721191406 9621.556640625 271.2593994140625 15341.3974609375 273.6114501953125 8380.064453125 276.83184814453125 6872.3798828125 279.2835998535156 6100.44970703125 279.61700439453125 7598.81298828125 279.811767578125 6173.0576171875 283.863525390625 10270.380859375 333.28033447265625 8981.404296875 339.6976623535156 7597.60693359375 340.52813720703125 30718.76953125 346.6296691894531 5061.09375 354.29815673828125 19028.537109375 360.1319885253906 10534.53515625 382.1171569824219 52436.76953125 462.3633728027344 8329.40234375 482.2438049316406 13546.453125 494.8918762207031 5109.92724609375 558.0203247070312 5290.33935546875 565.268310546875 6636.3046875 573.9027709960938 21497.4296875 653.285888671875 6771.12890625 665.8107299804688 25294.349609375 713.7420654296875 5595.72021484375 END IONS BEGIN IONS TITLE=CCMSLIB00006677695 PEPMASS=360.135986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677695 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677695 SCANS=1094 85.141845703125 16244.9970703125 86.61580657958984 4769.49365234375 87.59038543701172 4674.68798828125 88.18760681152344 6179.76123046875 91.78089141845703 4569.09619140625 95.97789764404297 4623.89794921875 96.61505126953125 13779.7626953125 96.62635040283203 8838.6630859375 96.63480377197266 5270.7490234375 96.64363861083984 15943.0244140625 96.65059661865234 7942.45263671875 96.65459442138672 4674.91943359375 96.66492462158203 10782.83203125 96.67708587646484 8000.4091796875 96.70560455322266 10867.8017578125 96.74217987060547 8449.9111328125 96.75027465820312 4692.86669921875 96.77205657958984 4948.001953125 108.59998321533203 5900.076171875 116.05078887939453 47557.6484375 120.55915832519531 5555.84326171875 126.11347198486328 4752.76220703125 131.2714385986328 10597.501953125 134.89039611816406 5430.0693359375 134.92794799804688 7825.18896484375 134.94927978515625 10479.19140625 134.9737548828125 11976.5234375 134.99415588378906 8077.32763671875 135.00714111328125 6589.84814453125 135.0306396484375 9138.5595703125 135.04441833496094 6566.140625 135.09197998046875 6933.166015625 142.0663604736328 16537.9609375 156.04588317871094 27697.251953125 157.46530151367188 9076.4697265625 159.09286499023438 102712.1015625 163.3634033203125 4902.25927734375 174.2660369873047 4834.90380859375 180.80209350585938 5962.75634765625 183.82972717285156 5173.01123046875 186.0581817626953 8339.37109375 198.3898468017578 4538.3828125 199.1944580078125 11665.50390625 201.5447540283203 7027.099609375 201.5731658935547 8766.5302734375 201.59092712402344 8313.02734375 201.61758422851562 12243.9453125 201.62449645996094 10713.6005859375 201.6510467529297 10490.1611328125 201.67584228515625 8923.271484375 201.7000274658203 7395.029296875 201.7375030517578 12559.3037109375 201.78269958496094 6756.77880859375 201.79421997070312 5025.955078125 201.81747436523438 10322.9150390625 201.87747192382812 7470.552734375 201.9036407470703 4793.35986328125 203.00048828125 11841.474609375 203.00975036621094 11669.31640625 203.01885986328125 12377.435546875 203.02696228027344 16602.703125 203.0360107421875 16455.265625 203.0450897216797 15869.5205078125 203.0529327392578 16604.0390625 203.08273315429688 3039645.25 203.1153564453125 14530.439453125 203.12342834472656 17914.712890625 203.13189697265625 16767.73828125 203.14065551757812 15455.8115234375 203.14944458007812 12691.90625 203.16661071777344 10751.376953125 203.17544555664062 11523.2353515625 203.1924591064453 10648.3642578125 203.21031188964844 9139.9287109375 203.21890258789062 6856.626953125 216.38052368164062 5684.1640625 231.0774383544922 79664.6640625 236.67642211914062 5839.841796875 243.6479034423828 5041.884765625 243.77218627929688 5626.07275390625 260.07275390625 7635.3203125 271.26031494140625 18458.021484375 283.864990234375 13727.7724609375 316.1455383300781 37848.29296875 329.68072509765625 6444.025390625 333.31182861328125 6238.314453125 333.3814697265625 7533.17919921875 333.44927978515625 5422.27734375 333.4971008300781 6037.40869140625 339.68609619140625 10946.7626953125 340.5060729980469 5404.2587890625 340.56646728515625 33430.26171875 354.2975158691406 14953.6875 END IONS BEGIN IONS TITLE=CCMSLIB00006677696 PEPMASS=721.278809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_acetyl_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetyl_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 INCHI=InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=FOSPCYZZRVNHJS-UHFFFAOYSA-N PUBMED=4604444.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677696 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677696 SCANS=1086 198.42257690429688 6965.30078125 199.1956787109375 12232.857421875 199.28787231445312 6391.22216796875 201.59912109375 14605.392578125 201.6256561279297 10931.8037109375 201.64865112304688 7170.6376953125 201.6824951171875 16981.416015625 201.7044219970703 9156.18359375 201.751220703125 15359.58984375 201.77362060546875 8027.4462890625 201.79510498046875 6935.75732421875 201.8308868408203 10973.1982421875 201.91986083984375 8872.234375 203.08245849609375 166680.859375 205.47802734375 7320.1796875 210.3834228515625 5531.7421875 214.32566833496094 6693.4912109375 223.59381103515625 5782.4248046875 231.07803344726562 21913.951171875 243.72671508789062 5749.41845703125 243.96881103515625 7502.90087890625 245.1078643798828 7907.396484375 249.53309631347656 6747.51953125 260.0620422363281 8412.193359375 271.2599792480469 18041.369140625 276.7908935546875 7039.3095703125 279.4886169433594 8780.1083984375 280.2904052734375 6238.8388671875 280.5595703125 5879.73681640625 283.86163330078125 18069.705078125 309.2403259277344 5864.978515625 316.1472473144531 26939.4921875 333.22271728515625 10573.8701171875 339.66912841796875 17837.5 340.5726623535156 38862.21875 354.3001708984375 18380.322265625 358.1622314453125 6174.75830078125 359.32586669921875 8902.703125 359.3427429199219 12729.9013671875 359.4454650878906 13572.9775390625 359.4912109375 8572.126953125 359.5079345703125 13913.2939453125 359.571533203125 11457.396484375 359.5907287597656 15727.4677734375 359.6123046875 13809.90234375 359.63153076171875 18528.533203125 359.65374755859375 14635.1015625 359.67401123046875 16723.708984375 359.6940002441406 18485.16796875 359.71466064453125 20233.0625 359.7572326660156 18176.076171875 359.7762451171875 24109.96875 359.7976989746094 22673.96875 359.8180847167969 24931.326171875 359.8385314941406 27653.375 359.8598327636719 27861.86328125 359.87945556640625 35536.2890625 359.9010314941406 31561.73046875 359.9214782714844 36145.37109375 359.9416809082031 43594.56640625 359.9626159667969 45307.04296875 359.983154296875 51672.89453125 360.0040588378906 54745.9921875 360.0242919921875 63693.90625 360.0447998046875 67656.203125 360.06524658203125 46848.9296875 360.1356201171875 10274052.0 360.2102355957031 62197.30078125 360.2310791015625 64409.99609375 360.251708984375 58590.2265625 360.27197265625 55596.41015625 360.2927551269531 50348.6328125 360.31353759765625 44233.23046875 360.3342590332031 39900.23046875 360.35479736328125 37705.32421875 360.3755798339844 34229.38671875 360.3966369628906 30759.55078125 360.4161071777344 33091.49609375 360.43878173828125 23227.017578125 360.4576721191406 27360.267578125 360.4796447753906 20638.56640625 360.5003356933594 20437.087890625 360.519287109375 26353.701171875 360.5427551269531 16154.123046875 360.5611877441406 19813.240234375 360.58282470703125 16796.197265625 360.603515625 16707.859375 360.62286376953125 19514.447265625 360.6487121582031 11216.8447265625 360.6638488769531 19545.673828125 360.6872863769531 12534.919921875 360.7062683105469 13682.412109375 360.8331298828125 8599.7080078125 360.8507995605469 13278.4501953125 360.91217041015625 14227.74609375 361.1361083984375 46693.52734375 396.5811462402344 6052.31689453125 410.898193359375 8518.3798828125 432.2344665527344 7186.70947265625 459.7870788574219 6404.609375 462.3263244628906 10006.955078125 474.60650634765625 6647.7421875 482.24237060546875 14983.7177734375 573.90234375 24455.22265625 639.80712890625 7277.53076171875 653.4273071289062 7232.333984375 653.9213256835938 6674.24609375 658.9811401367188 6793.32861328125 665.6087036132812 8686.818359375 665.7537231445312 28177.0078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677697 PEPMASS=202.087433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677697 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677697 SCANS=976 55.9766731262207 7505.07275390625 55.98224639892578 10097.9404296875 55.98532485961914 14418.22265625 55.988704681396484 11744.8232421875 55.99361801147461 14631.9111328125 55.99665451049805 26601.68359375 55.99897384643555 22080.892578125 56.00117874145508 21690.759765625 56.00398635864258 11700.1044921875 56.00914001464844 25965.703125 56.012813568115234 17985.7578125 56.017242431640625 17256.052734375 56.021270751953125 25688.494140625 56.027099609375 13797.408203125 56.029544830322266 19086.181640625 56.0321159362793 13678.7509765625 56.0346565246582 15812.71875 56.0386848449707 18778.08984375 56.04130554199219 10446.6787109375 56.04582977294922 9615.4306640625 56.04747009277344 9410.908203125 56.0514030456543 16559.306640625 56.058631896972656 13119.61328125 56.06304168701172 15485.484375 56.06732940673828 6153.947265625 56.07138442993164 10066.3330078125 56.07466125488281 13963.09765625 56.0771369934082 5081.478515625 56.08381652832031 6565.279296875 56.087074279785156 12411.9130859375 56.099037170410156 9637.5654296875 60.339393615722656 3995.82373046875 62.30946731567383 5039.2861328125 71.90821838378906 8367.380859375 71.92103576660156 13838.587890625 71.92599487304688 20696.9140625 71.93315124511719 5672.1669921875 71.93810272216797 13024.525390625 71.94265747070312 10224.134765625 71.95066833496094 9590.62890625 71.95669555664062 19574.876953125 71.96369171142578 13976.146484375 71.96719360351562 15035.68359375 71.9783706665039 6652.9873046875 71.98135375976562 8698.5966796875 71.98672485351562 10656.6015625 71.99172973632812 6585.23046875 71.99858856201172 12359.09375 72.00439453125 7663.33056640625 72.010498046875 7054.10498046875 72.01563262939453 8679.66796875 72.02322387695312 4968.78759765625 72.0284652709961 9407.4921875 72.04647827148438 7234.36328125 85.25621795654297 16311.62890625 86.63044738769531 4953.33984375 95.74589538574219 7306.25830078125 95.75409698486328 12552.8818359375 95.76203918457031 7485.158203125 95.77086639404297 6605.55859375 95.77873229980469 15435.41015625 95.79228973388672 12939.48046875 95.80132293701172 16525.533203125 95.80805969238281 7870.96630859375 95.81624603271484 10922.75390625 95.83170318603516 5771.59716796875 95.83749389648438 6562.173828125 95.84595489501953 10752.849609375 95.85707092285156 8342.5810546875 95.87378692626953 11615.8779296875 95.88363647460938 11042.2998046875 95.90162658691406 6361.44921875 95.90960693359375 7272.33154296875 95.953857421875 5186.47509765625 96.7126235961914 4554.78271484375 100.38318634033203 4896.55810546875 102.18362426757812 4909.166015625 116.0508804321289 1564379.125 116.06468200683594 9236.3798828125 116.0683364868164 10684.7333984375 124.43746948242188 4768.31591796875 133.7236328125 8488.2646484375 133.73867797851562 9044.134765625 133.7664337158203 11887.1611328125 133.77830505371094 6892.693359375 133.78941345214844 8814.7900390625 133.80169677734375 9543.6787109375 133.82797241210938 6218.8935546875 133.83555603027344 5806.177734375 133.8399200439453 5672.271484375 133.88043212890625 5330.189453125 142.06617736816406 29614.21484375 151.82203674316406 5439.876953125 156.0818634033203 25059.390625 158.05897521972656 14420.177734375 158.06472778320312 28620.513671875 158.07058715820312 24185.392578125 158.09768676757812 3697197.5 158.11865234375 25550.830078125 158.12493896484375 25182.212890625 158.13092041015625 16936.658203125 158.13671875 24101.01171875 170.03353881835938 4722.1640625 184.07691955566406 344611.09375 192.37680053710938 6815.2216796875 198.58079528808594 6067.41015625 199.351318359375 11419.642578125 199.75711059570312 5215.53125 199.83526611328125 15030.8876953125 199.8729705810547 12008.7978515625 199.88760375976562 4413.22802734375 199.90286254882812 8110.6064453125 199.9368133544922 12703.119140625 200.01873779296875 10278.693359375 200.10076904296875 4602.12548828125 200.10633850097656 4620.45166015625 205.3440399169922 7234.61279296875 210.48497009277344 4176.03173828125 214.1540069580078 5685.54248046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677698 PEPMASS=427.164124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677698 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677698 SCANS=979 115.50338745117188 4779.3046875 115.83555603027344 4953.55224609375 117.73872375488281 4831.0712890625 118.1095199584961 4933.767578125 131.27093505859375 9075.06640625 133.69981384277344 5251.9140625 133.73468017578125 7455.1611328125 133.7449493408203 8344.4072265625 133.76992797851562 6974.97900390625 133.7869873046875 6611.357421875 133.81324768066406 11872.5322265625 133.8367462158203 10778.248046875 133.93173217773438 5273.25732421875 137.4576873779297 6159.5712890625 140.26014709472656 5317.71826171875 147.4981231689453 4948.90283203125 166.3226318359375 7384.5458984375 173.6074981689453 5466.3798828125 192.36207580566406 8301.80859375 198.5845184326172 7322.37451171875 199.3507843017578 12078.478515625 199.70986938476562 5892.8447265625 199.77020263671875 12088.078125 199.79537963867188 10266.5947265625 199.8162078857422 9903.6494140625 199.84877014160156 12929.4580078125 199.87876892089844 10642.4501953125 199.9400634765625 9312.30078125 200.0299530029297 11017.01953125 200.10951232910156 5902.12744140625 200.30633544921875 5323.908203125 205.33746337890625 7988.6455078125 214.32980346679688 5879.64794921875 224.06919860839844 138094.53125 240.94593811035156 5092.75146484375 241.9645538330078 5090.63720703125 259.879638671875 11736.9716796875 271.2610168457031 15957.3037109375 273.6129455566406 8350.0185546875 278.1099548339844 5011.3974609375 278.5138854980469 5770.05712890625 280.21075439453125 5487.47607421875 280.7487487792969 5285.96337890625 283.86358642578125 15177.52734375 330.3483581542969 7960.61083984375 330.4073486328125 7287.52490234375 330.55499267578125 7911.00830078125 339.44073486328125 11692.806640625 341.05633544921875 32952.31640625 354.3002014160156 12152.7822265625 384.5997009277344 5143.5341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677699 PEPMASS=202.086761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677699 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677699 SCANS=910 56.01146697998047 7404.51513671875 56.016014099121094 5827.99462890625 56.02003860473633 8101.60888671875 56.023380279541016 21858.39453125 56.0262565612793 19761.15625 56.035858154296875 30286.865234375 56.041385650634766 8418.49609375 56.04399108886719 18916.95703125 56.047733306884766 7840.45849609375 56.05347442626953 39387.234375 56.05659484863281 28257.478515625 56.060882568359375 17931.802734375 56.06403350830078 9090.9677734375 56.06634521484375 11927.509765625 56.06965637207031 17800.42578125 56.07297134399414 8236.40234375 56.07771682739258 15706.9072265625 56.081268310546875 10208.193359375 56.088436126708984 14619.3671875 56.09686279296875 11389.1689453125 56.10018539428711 16898.982421875 56.10286331176758 10501.9609375 56.109249114990234 11994.8935546875 56.111976623535156 13180.1904296875 56.12124252319336 7938.23974609375 56.12425994873047 10756.3544921875 56.12743377685547 7253.013671875 56.13330841064453 5859.41455078125 56.135894775390625 4151.4638671875 56.14857482910156 4534.3955078125 60.41968536376953 4547.181640625 61.09022521972656 5242.8447265625 64.28356170654297 4677.328125 71.93489837646484 5194.28662109375 71.95207214355469 5827.794921875 71.95655822753906 6632.083984375 71.96142578125 5539.42529296875 71.97403717041016 18582.203125 71.98048400878906 5737.09326171875 71.98313903808594 8737.1845703125 71.99190521240234 12839.189453125 71.99633026123047 20852.421875 72.00023651123047 9612.98828125 72.00308990478516 9350.5654296875 72.00660705566406 11367.298828125 72.0143051147461 12261.302734375 72.03202056884766 16037.30078125 72.04174041748047 8130.75244140625 72.05025482177734 11032.8544921875 72.0592269897461 11541.935546875 72.06350708007812 4632.80517578125 72.0682144165039 7958.91796875 72.07337951660156 5754.72119140625 72.09571838378906 5125.41162109375 85.22953033447266 9937.7236328125 85.24252319335938 13929.1279296875 85.25624084472656 6385.1279296875 86.63799285888672 5381.4501953125 95.79605865478516 4686.38427734375 95.8160629272461 11303.1923828125 95.82649993896484 7435.45458984375 95.843505859375 12203.044921875 95.85099792480469 11291.2841796875 95.8607177734375 13801.0791015625 95.86650848388672 8356.37890625 95.87628936767578 8235.306640625 95.89299774169922 6012.16162109375 95.90564727783203 10821.759765625 95.93360900878906 7625.82421875 95.94798278808594 6059.30859375 122.10092163085938 5644.36181640625 126.56748962402344 4912.31298828125 131.27243041992188 8122.06640625 133.8334503173828 6575.08935546875 133.85928344726562 11604.541015625 133.88919067382812 8344.05859375 133.91282653808594 6575.63330078125 133.92230224609375 6563.39111328125 133.96585083007812 9136.8056640625 138.7705841064453 6101.38427734375 157.46835327148438 5748.92333984375 158.0974884033203 11132.541015625 158.78196716308594 4156.822265625 192.33702087402344 6202.66796875 192.36410522460938 9100.466796875 198.58180236816406 10917.02734375 199.349853515625 9683.5888671875 199.90390014648438 7366.21923828125 199.92453002929688 5713.93359375 199.94691467285156 7889.1953125 199.95899963378906 11953.2421875 200.0010223388672 10611.484375 200.03016662597656 7241.623046875 200.0669708251953 13705.7001953125 200.14486694335938 8605.3408203125 200.15704345703125 6317.59716796875 200.2288818359375 7341.28564453125 200.31210327148438 5622.3037109375 205.34532165527344 9070.3515625 209.32652282714844 5645.5517578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677700 PEPMASS=427.164246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677700 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677700 SCANS=989 131.2711944580078 8557.14453125 132.6806182861328 6120.859375 133.80381774902344 10652.2841796875 133.81991577148438 8671.8876953125 133.8466033935547 10157.947265625 133.86045837402344 6762.60986328125 133.8834228515625 6709.85498046875 133.91973876953125 4186.37890625 133.9552459716797 6597.33544921875 154.2985382080078 5413.36865234375 157.4659423828125 5563.31005859375 159.3127899169922 4919.28759765625 166.32513427734375 7041.2451171875 170.97268676757812 6649.68017578125 173.60414123535156 5799.13525390625 185.62060546875 4817.361328125 192.36231994628906 9525.8203125 198.58184814453125 10168.6728515625 199.35154724121094 14015.365234375 199.8488311767578 12639.0087890625 199.86302185058594 14548.41015625 199.890869140625 7733.02880859375 199.93927001953125 11891.7919921875 200.00399780273438 9266.5751953125 200.03530883789062 13817.22265625 200.05332946777344 10393.0380859375 200.08741760253906 7284.33984375 210.34588623046875 4660.0322265625 215.59754943847656 5220.78076171875 224.069091796875 210661.703125 249.1383056640625 5754.09326171875 259.8813781738281 7833.7890625 271.2596130371094 15211.4013671875 273.6119689941406 6755.4609375 279.8567199707031 9640.7939453125 280.059814453125 5426.1240234375 283.8641662597656 14837.2607421875 330.52734375 7395.123046875 330.87579345703125 5433.6064453125 339.4402770996094 12409.677734375 341.0313415527344 30003.861328125 341.1423645019531 5926.42724609375 354.2985534667969 15726.8818359375 365.707763671875 5965.1708984375 421.62872314453125 4618.26416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677701 PEPMASS=202.08725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677701 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677701 SCANS=908 55.996376037597656 7398.12158203125 55.99863815307617 10805.2763671875 56.005699157714844 17375.27734375 56.0096435546875 26698.685546875 56.015411376953125 18005.255859375 56.01789855957031 19699.072265625 56.02200698852539 39273.80078125 56.02736282348633 28798.849609375 56.03186798095703 24238.37109375 56.03524398803711 17704.462890625 56.039913177490234 9793.7119140625 56.048583984375 14978.724609375 56.051734924316406 21649.84765625 56.053733825683594 16799.744140625 56.058135986328125 16776.001953125 56.06093215942383 10366.7978515625 56.064266204833984 17898.31640625 56.06773376464844 14398.4462890625 56.07044982910156 14741.5517578125 56.075340270996094 11301.833984375 56.08030700683594 13951.8974609375 56.08726119995117 10502.9052734375 56.0903434753418 8572.5869140625 56.092742919921875 14392.955078125 56.09941864013672 10582.4150390625 56.10210037231445 7188.14697265625 56.10508346557617 10149.9375 56.11140060424805 8359.8935546875 56.11442947387695 6765.017578125 56.11665344238281 8873.4501953125 56.129493713378906 6030.31787109375 65.98055267333984 4515.42431640625 71.92961883544922 8061.85986328125 71.93537902832031 11110.0419921875 71.9365463256836 11192.4013671875 71.94017791748047 9348.8447265625 71.94429016113281 6017.787109375 71.9472427368164 12468.5419921875 71.95343017578125 20972.859375 71.95699310302734 16991.703125 71.96338653564453 13306.03125 71.9681167602539 17719.2421875 71.98429107666016 7936.81640625 71.99214935302734 17263.009765625 71.99739837646484 12793.7119140625 72.00245666503906 5686.0751953125 72.0064468383789 11452.4169921875 72.0099868774414 6319.095703125 72.01306915283203 5790.53271484375 72.01692199707031 7264.36279296875 72.02413177490234 14447.2470703125 72.03096771240234 7913.21044921875 72.04232025146484 8055.7197265625 72.04882049560547 7791.6201171875 72.05961608886719 6680.95068359375 78.11341094970703 5012.57763671875 82.60023498535156 5025.94677734375 85.24663543701172 14635.1904296875 85.25345611572266 6461.4697265625 95.76526641845703 6997.47802734375 95.79495239257812 13126.3037109375 95.80670928955078 15138.8349609375 95.81346130371094 5322.0830078125 95.83692932128906 7196.11865234375 95.84928894042969 13836.556640625 95.87031555175781 6261.38330078125 95.8751220703125 4357.95654296875 95.89759063720703 8317.259765625 95.90869903564453 7698.369140625 95.92542266845703 9465.919921875 96.90818786621094 4669.91015625 131.2706298828125 9887.1728515625 133.782958984375 14591.484375 133.79368591308594 11456.0029296875 133.8060302734375 6786.39013671875 133.8302764892578 6454.67529296875 133.8406982421875 6922.6796875 133.84954833984375 9515.50390625 133.86068725585938 6494.9111328125 133.8739776611328 10048.4287109375 133.900634765625 8075.32958984375 133.91148376464844 7820.16552734375 133.9467315673828 6617.35693359375 133.9580841064453 8213.615234375 135.9647216796875 5531.23779296875 141.43106079101562 5960.76904296875 152.6407928466797 4676.56982421875 157.46734619140625 6408.228515625 173.9169921875 5900.97021484375 198.58047485351562 7469.404296875 199.3482666015625 13082.3564453125 199.7563934326172 6448.4189453125 199.84481811523438 12004.625 199.927001953125 19787.359375 199.99070739746094 6203.65673828125 200.0155792236328 7519.1220703125 200.04010009765625 13856.421875 200.0691375732422 6941.60888671875 200.1046905517578 7103.9677734375 200.121337890625 7958.986328125 205.34327697753906 9512.8505859375 206.34274291992188 5606.49755859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677702 PEPMASS=427.164276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677702 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677702 SCANS=977 131.27073669433594 7901.79150390625 133.83041381835938 9647.376953125 133.83872985839844 7668.96728515625 133.85696411132812 6427.30908203125 133.86883544921875 8497.044921875 133.90109252929688 10461.2509765625 133.9191131591797 11634.4228515625 133.9906463623047 6075.35546875 134.01608276367188 4791.50146484375 166.3280487060547 8207.3837890625 174.56251525878906 5227.47412109375 192.3596649169922 9102.1298828125 198.5786895751953 11219.8310546875 199.34837341308594 13849.9873046875 199.89305114746094 7353.94482421875 199.9139862060547 12855.2822265625 199.97877502441406 7113.95068359375 200.00543212890625 10264.2138671875 200.02587890625 10465.8505859375 200.05624389648438 6621.27294921875 200.07723999023438 11560.0087890625 200.15309143066406 8828.896484375 200.1675567626953 7754.70849609375 200.2378692626953 5454.06982421875 200.2530059814453 6418.43359375 202.54708862304688 5352.6044921875 205.3434600830078 8857.4384765625 214.32711791992188 7225.13134765625 224.06912231445312 425742.59375 259.8897705078125 10622.564453125 271.26068115234375 13464.76171875 273.61016845703125 11244.34375 276.3069152832031 5673.6455078125 279.30859375 5940.01318359375 283.8632507324219 11257.8037109375 330.4542236328125 5954.52685546875 330.6201477050781 6155.3125 339.44659423828125 12223.9453125 340.96533203125 4957.50927734375 341.0113830566406 34539.48828125 341.11285400390625 6326.44384765625 354.2975158691406 16252.1552734375 385.0456237792969 5576.189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677703 PEPMASS=202.087448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677703 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677703 SCANS=1065 55.7133674621582 10509.173828125 55.71591567993164 10799.220703125 55.71882247924805 9230.6552734375 55.72324752807617 6901.66064453125 55.72688293457031 25072.15625 55.73038864135742 15269.298828125 55.7328987121582 12812.759765625 55.735557556152344 16746.365234375 55.738487243652344 36948.296875 55.74212646484375 22079.4375 55.74614334106445 24451.26953125 55.750240325927734 21193.2890625 55.75337219238281 23024.50390625 55.756832122802734 8258.3798828125 55.76042938232422 8362.248046875 55.766075134277344 24852.890625 55.76945877075195 21072.283203125 55.77519607543945 16777.185546875 55.777862548828125 14539.6875 55.78270721435547 13641.5986328125 55.78779983520508 23077.32421875 55.79606246948242 9453.6337890625 55.800045013427734 17772.669921875 55.80385971069336 13038.8447265625 55.80805969238281 12298.59765625 55.8120231628418 10822.42578125 55.8159065246582 8814.869140625 55.8199577331543 8920.51953125 55.8239860534668 8980.8935546875 55.82849884033203 6973.88818359375 55.83253479003906 7993.59912109375 62.967796325683594 5499.630859375 65.79457092285156 5276.591796875 69.74114990234375 4583.91015625 71.5564193725586 6818.943359375 71.57079315185547 11465.390625 71.57371520996094 10605.7646484375 71.5775146484375 11939.1103515625 71.5846176147461 8759.23828125 71.5891342163086 14999.3896484375 71.59442901611328 19627.484375 71.60205078125 16556.91796875 71.60682678222656 10624.70703125 71.60858917236328 6319.203125 71.6223373413086 10232.3701171875 71.62905883789062 18143.671875 71.63581085205078 5616.08447265625 71.6432113647461 12817.74609375 71.6615219116211 16989.60546875 71.66703796386719 8925.814453125 71.67254638671875 5273.7080078125 71.67922973632812 14637.9716796875 71.69658660888672 7913.99755859375 71.70333099365234 5831.744140625 84.12300872802734 5058.359375 85.18782043457031 6396.66015625 85.19429016113281 12804.986328125 86.41240692138672 4158.71923828125 88.7441635131836 5381.21533203125 95.28658294677734 5329.4375 95.30321502685547 8230.8837890625 95.3113784790039 13733.3154296875 95.31707000732422 7425.18798828125 95.32447052001953 12046.0615234375 95.3349838256836 7974.07421875 95.34505462646484 6071.97314453125 95.34990692138672 6414.75634765625 95.36531829833984 12947.9482421875 95.38115692138672 6925.62060546875 95.39031219482422 9955.90625 95.4097900390625 9247.564453125 95.41613006591797 12941.720703125 95.4372787475586 7894.5107421875 95.44306182861328 6548.767578125 95.4709243774414 6291.22509765625 114.90703582763672 5911.0126953125 116.05089569091797 584017.1875 118.9505386352539 4612.59814453125 119.35938262939453 4885.3974609375 133.096923828125 7749.2861328125 133.10745239257812 6582.62109375 133.11866760253906 10881.5458984375 133.1390838623047 9458.7783203125 133.1653289794922 11713.7197265625 133.1807403564453 5682.7177734375 133.1993865966797 8515.5927734375 133.22836303710938 9407.271484375 133.24143981933594 5748.03955078125 133.27223205566406 6564.26708984375 133.28358459472656 6672.45361328125 142.06727600097656 7480.1640625 151.0559539794922 5048.7685546875 152.5054168701172 6115.51708984375 158.0977325439453 1462489.875 162.09913635253906 4967.22998046875 166.5532989501953 7291.17431640625 173.57984924316406 5769.53076171875 180.39437866210938 5515.27880859375 184.0769805908203 125956.890625 192.31576538085938 6301.9423828125 192.36569213867188 5043.2822265625 198.70266723632812 8767.62890625 198.81475830078125 6054.96337890625 198.8354949951172 8715.515625 198.87437438964844 12522.287109375 198.9190673828125 15953.173828125 198.9803924560547 5734.08984375 198.99224853515625 6387.25634765625 199.0154266357422 11158.076171875 199.0369110107422 9125.4775390625 199.0584259033203 6132.205078125 199.09921264648438 8956.8076171875 199.11813354492188 7032.57177734375 199.49267578125 12939.025390625 205.62034606933594 6534.19775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677704 PEPMASS=405.182709 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677704 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677704 SCANS=1067 102.89619445800781 4755.95458984375 110.20935821533203 5045.27001953125 116.05023956298828 10681.3203125 122.7834243774414 4982.98486328125 127.62706756591797 5160.69189453125 131.26675415039062 7450.03515625 133.11671447753906 8994.0810546875 133.12522888183594 8948.458984375 133.1727752685547 9940.759765625 133.20826721191406 8949.0615234375 133.22186279296875 7921.677734375 133.2356719970703 10107.8935546875 133.26856994628906 5267.14208984375 135.02671813964844 4808.00537109375 142.84315490722656 5014.10546875 156.081787109375 6260.66748046875 158.09765625 46467.3125 163.05435180664062 4841.38671875 166.5536651611328 7203.89501953125 192.35543823242188 7472.93994140625 192.3726348876953 5653.97119140625 198.70172119140625 8969.6181640625 198.85418701171875 12419.037109375 198.91798400878906 11117.0703125 198.94064331054688 7914.794921875 198.98214721679688 11678.400390625 199.0155029296875 12877.734375 199.0513458251953 10639.48828125 199.0948486328125 6890.35986328125 199.1172637939453 7753.703125 199.1357879638672 8841.2041015625 199.2807159423828 5314.03466796875 199.2948760986328 6360.34228515625 199.49339294433594 12057.80859375 201.9956817626953 9194.4912109375 202.02174377441406 14469.6962890625 202.0287322998047 10482.1396484375 202.03807067871094 12240.1279296875 202.04791259765625 19631.32421875 202.08731079101562 2595583.5 202.1178741455078 13859.5234375 202.1344451904297 16800.9140625 202.14085388183594 10177.0810546875 202.15126037597656 11096.4365234375 202.16014099121094 10975.5126953125 202.1680145263672 7787.6796875 202.1765594482422 6281.92529296875 202.1865692138672 7926.96923828125 202.1941680908203 6364.4775390625 202.2034454345703 7719.21826171875 202.21165466308594 6404.6689453125 258.792236328125 5477.40576171875 260.2399597167969 10212.654296875 271.2495422363281 16242.7373046875 278.1830139160156 4796.99609375 279.498779296875 6586.56884765625 279.742919921875 6232.15625 280.1584167480469 4635.5283203125 280.3816223144531 4860.8896484375 283.86285400390625 15526.5390625 328.8492431640625 8846.3232421875 339.90631103515625 12466.4482421875 340.7169189453125 6084.2900390625 340.75592041015625 27913.412109375 354.2827453613281 11999.296875 384.39825439453125 4469.5458984375 386.15814208984375 29134.654296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677705 PEPMASS=427.164001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677705 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677705 SCANS=1076 117.89457702636719 4974.61669921875 121.09181213378906 5644.6494140625 133.11019897460938 10899.349609375 133.1206817626953 12056.7109375 133.1427459716797 8541.4033203125 133.1543426513672 7329.30615234375 133.16481018066406 6335.560546875 133.17767333984375 8123.04052734375 133.18833923339844 7127.9306640625 133.1979217529297 5816.66796875 133.21153259277344 6904.82470703125 133.23033142089844 9065.6650390625 133.27442932128906 10237.8896484375 134.70172119140625 5189.48046875 135.1535186767578 5441.4140625 166.55035400390625 10338.197265625 180.47406005859375 4990.9853515625 190.9777374267578 4850.39111328125 191.06845092773438 7962.3076171875 191.0998992919922 22246.638671875 191.11769104003906 23046.6953125 191.1290740966797 19439.73828125 191.14686584472656 11318.8603515625 192.32797241210938 8393.9892578125 198.81881713867188 9285.9169921875 198.83770751953125 12384.138671875 198.87818908691406 9639.111328125 198.91799926757812 16704.546875 198.96104431152344 9960.416015625 198.98260498046875 5348.54638671875 199.00535583496094 9264.2255859375 199.03964233398438 7675.33349609375 199.08856201171875 5843.9677734375 199.11936950683594 6071.771484375 199.20042419433594 5681.5673828125 199.49234008789062 10290.36328125 202.1345672607422 5698.09619140625 205.6183624267578 8474.9248046875 224.0694122314453 26852.638671875 225.9199981689453 5043.3984375 260.23406982421875 9242.5458984375 271.2103576660156 14707.64453125 273.60845947265625 7796.56591796875 279.3171691894531 5110.9052734375 279.9974365234375 5744.8623046875 280.1875305175781 5693.5595703125 283.8623352050781 15510.4208984375 328.8009338378906 10898.95703125 328.8548889160156 5734.11328125 328.9137268066406 6767.4609375 329.0099182128906 5596.0595703125 339.8953552246094 11113.896484375 340.71044921875 8904.4384765625 340.7593688964844 33097.10546875 340.79638671875 7806.2841796875 354.2335510253906 13676.6416015625 380.4752502441406 5150.23583984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677706 PEPMASS=202.08757 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677706 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677706 SCANS=1066 55.6446647644043 6966.3037109375 55.647850036621094 13251.359375 55.65634536743164 19726.603515625 55.65964126586914 20917.78515625 55.66215896606445 9314.87890625 55.66667938232422 25828.71875 55.67020034790039 24611.861328125 55.673439025878906 20022.36328125 55.67823028564453 14461.1259765625 55.68281936645508 35391.58984375 55.68722152709961 15697.12890625 55.6904296875 12190.7666015625 55.692813873291016 9110.12890625 55.69537353515625 12688.236328125 55.70000457763672 11055.2294921875 55.7033805847168 10068.6337890625 55.70743942260742 19688.99609375 55.71154022216797 7786.0576171875 55.717742919921875 13578.099609375 55.721073150634766 15866.890625 55.72603988647461 8894.6025390625 55.72902297973633 20395.783203125 55.73363494873047 10805.6640625 55.738136291503906 11915.4951171875 55.74107360839844 13493.4619140625 55.7456169128418 8007.5107421875 55.750370025634766 6166.41015625 55.75322723388672 12364.2109375 55.7578125 5868.12939453125 55.7625732421875 8066.25537109375 55.76587677001953 8480.9560546875 55.77720642089844 6197.5859375 63.381317138671875 5349.4951171875 66.0728759765625 4543.29638671875 67.30439758300781 4853.162109375 71.46895599365234 6874.583984375 71.48079681396484 10601.0673828125 71.48674011230469 12295.45703125 71.49018096923828 9607.0556640625 71.49779510498047 18887.79296875 71.50480651855469 14510.982421875 71.51533508300781 13162.3779296875 71.5199966430664 20535.73828125 71.53067779541016 10571.5810546875 71.5384521484375 11294.7783203125 71.54483032226562 7399.3515625 71.55526733398438 14826.22265625 71.56584930419922 8126.12841796875 71.56941223144531 10835.732421875 71.5726089477539 6994.73193359375 71.57637023925781 7873.79150390625 71.58367919921875 11188.0556640625 71.58757781982422 7401.72900390625 71.59552764892578 6049.4150390625 71.62914276123047 5923.50732421875 73.76946258544922 5903.853515625 74.32137298583984 4956.19921875 76.09782409667969 5442.08544921875 85.02981567382812 6946.13232421875 85.19725036621094 15818.78125 85.20988464355469 6148.84619140625 86.1579818725586 4630.5126953125 86.37831115722656 5600.45166015625 87.75277709960938 5205.94287109375 88.41731262207031 4670.43115234375 95.16448211669922 7056.32373046875 95.1705551147461 8677.7353515625 95.18246459960938 9965.0576171875 95.1978988647461 12022.796875 95.20945739746094 14450.6005859375 95.21601104736328 7640.81591796875 95.2303237915039 6605.33935546875 95.24333190917969 10088.99609375 95.27000427246094 8622.81640625 95.27965545654297 8085.32080078125 95.29263305664062 6285.28955078125 95.29654693603516 5193.77490234375 95.30577850341797 8050.9736328125 95.3240966796875 5063.505859375 95.35699462890625 5607.31494140625 98.02114868164062 5169.53369140625 116.01568603515625 7722.22265625 116.01937103271484 8705.0771484375 116.02369689941406 7504.96923828125 116.02722930908203 9211.5048828125 116.03135681152344 9465.7158203125 116.03437042236328 12906.5625 116.05093383789062 2213739.0 116.06485748291016 11014.328125 116.06856536865234 11308.9013671875 116.07579040527344 12744.5732421875 116.08039093017578 6502.7021484375 116.08413696289062 6011.7275390625 116.0871810913086 7594.716796875 116.09949493408203 5373.3642578125 116.1021499633789 6121.94384765625 129.05848693847656 17113.26953125 132.92750549316406 5756.83544921875 132.93861389160156 5131.22021484375 132.95106506347656 8508.2392578125 132.9620361328125 7152.1513671875 132.97225952148438 10640.65625 132.9906463623047 5199.29052734375 133.00567626953125 7518.77294921875 133.0165252685547 7920.9580078125 133.02687072753906 6889.76953125 133.0404815673828 7234.2197265625 133.08444213867188 6119.1572265625 133.09934997558594 6582.83642578125 133.12554931640625 5068.6962890625 133.32644653320312 5939.63720703125 134.41612243652344 5439.462890625 142.06642150878906 53805.37890625 156.08209228515625 37617.66015625 158.0409393310547 18450.01953125 158.0466766357422 28783.677734375 158.07691955566406 24667.88671875 158.0977325439453 5022256.5 158.1126251220703 25678.03125 158.1184844970703 34388.8671875 158.25747680664062 9126.125 158.26251220703125 6945.435546875 159.2848358154297 5110.6259765625 163.3195037841797 4832.1923828125 165.99560546875 5265.71630859375 166.5697021484375 8578.876953125 184.07699584960938 464182.78125 192.29290771484375 5661.2177734375 198.10707092285156 5098.2373046875 198.5583038330078 6343.63623046875 198.58404541015625 7743.17724609375 198.60675048828125 10916.6015625 198.62738037109375 8665.859375 198.64955139160156 7302.3544921875 198.68592834472656 10608.1669921875 198.70751953125 5979.10595703125 198.72462463378906 5178.8203125 198.74717712402344 14645.1025390625 198.7736053466797 6977.93798828125 198.82899475097656 10561.2607421875 198.91070556640625 6255.42919921875 198.95753479003906 5312.0693359375 199.51239013671875 13674.43359375 205.64065551757812 7727.509765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677707 PEPMASS=405.182556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677707 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677707 SCANS=1067 119.44600677490234 5081.55126953125 119.76210021972656 5232.85986328125 122.23204803466797 5038.6943359375 122.72840881347656 5236.0732421875 123.0556869506836 5752.5029296875 131.21803283691406 5943.40087890625 132.94956970214844 13584.333984375 132.97772216796875 6789.6298828125 132.99069213867188 13441.5703125 133.04681396484375 7629.224609375 133.06809997558594 7574.80615234375 133.0915985107422 7571.81396484375 156.0819091796875 14375.4521484375 158.0977020263672 34222.796875 166.5670928955078 8193.720703125 173.53591918945312 6525.38623046875 191.08926391601562 15688.78515625 191.10052490234375 16666.896484375 191.11582946777344 17620.197265625 191.1246337890625 16724.353515625 191.14779663085938 9205.73046875 192.2828826904297 10489.1484375 198.58738708496094 10566.984375 198.6063690185547 7873.42822265625 198.65672302246094 14087.6142578125 198.6776580810547 7123.37646484375 198.75782775878906 11077.486328125 198.78253173828125 7141.68017578125 198.8008575439453 9081.26953125 198.83958435058594 8020.6015625 198.87939453125 6151.1572265625 199.51498413085938 11702.85546875 202.00424194335938 8710.6318359375 202.01260375976562 7249.58984375 202.0192108154297 5662.6484375 202.03030395507812 10883.7607421875 202.0377197265625 8333.8818359375 202.04696655273438 9878.7880859375 202.05621337890625 12532.0078125 202.08729553222656 2030915.375 202.1256561279297 13827.658203125 202.13430786132812 12003.0947265625 202.16078186035156 9677.904296875 205.63844299316406 9109.431640625 206.77935791015625 5216.1064453125 214.24217224121094 7719.6962890625 217.41778564453125 4893.29443359375 249.2047119140625 4257.4287109375 249.75540161132812 5712.35595703125 260.2621154785156 10581.2666015625 271.14886474609375 15789.2822265625 278.20831298828125 7043.8544921875 283.8638000488281 14523.060546875 310.0776672363281 5236.38037109375 311.00592041015625 4781.81884765625 328.4200439453125 4331.74560546875 328.4533386230469 5723.86572265625 328.49676513671875 5840.78076171875 329.45123291015625 4727.06005859375 339.9361267089844 12347.966796875 340.79638671875 32224.71484375 354.157958984375 12498.333984375 360.18023681640625 6443.6064453125 384.5587158203125 6401.15185546875 386.15966796875 46508.5625 387.16351318359375 14658.001953125 402.25030517578125 5571.79833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677708 PEPMASS=427.16452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677708 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677708 SCANS=1071 114.94523620605469 5040.36474609375 131.24053955078125 9068.02734375 132.90122985839844 6106.3994140625 132.93601989746094 8245.42578125 132.9476776123047 10596.4267578125 132.9654541015625 9912.0849609375 132.97817993164062 8156.18505859375 133.00035095214844 8593.296875 133.01165771484375 10647.798828125 133.0261993408203 5763.5732421875 133.03611755371094 8362.04296875 133.08216857910156 7285.4892578125 133.09246826171875 5609.98095703125 175.01516723632812 5996.61572265625 191.0694580078125 8364.9619140625 191.09121704101562 18495.212890625 191.10784912109375 24187.85546875 191.122314453125 23774.82421875 192.3179931640625 9159.671875 198.57366943359375 11804.2744140625 198.59288024902344 13292.7841796875 198.6144561767578 8259.3818359375 198.64862060546875 9901.90625 198.67422485351562 15151.7880859375 198.6962127685547 8600.2275390625 198.71920776367188 13049.9453125 198.746826171875 10767.0439453125 198.7781982421875 8684.1923828125 198.82203674316406 11736.0771484375 199.51319885253906 12926.71875 224.0693359375 145645.734375 229.95346069335938 4804.02783203125 230.2939453125 5140.02197265625 271.1973571777344 13709.03125 279.7898864746094 5425.4189453125 279.85235595703125 6478.17236328125 281.0447082519531 6692.47900390625 282.1824951171875 4780.1953125 283.86474609375 18024.603515625 300.24188232421875 5422.3310546875 328.3518981933594 6049.3349609375 339.9305419921875 13189.7021484375 340.6651306152344 5935.216796875 340.767578125 23231.787109375 340.7994384765625 18218.443359375 354.21832275390625 13755.408203125 384.7630310058594 5116.7265625 414.5368957519531 5459.93701171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677709 PEPMASS=202.087448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677709 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677709 SCANS=1057 55.5697021484375 7316.2275390625 55.5789794921875 12671.2255859375 55.58237838745117 24419.712890625 55.58551025390625 27481.79296875 55.58864212036133 5634.02392578125 55.59068298339844 6538.35791015625 55.596275329589844 30444.17578125 55.602012634277344 30405.70703125 55.60688400268555 16390.470703125 55.609920501708984 12732.029296875 55.61278533935547 18869.791015625 55.616214752197266 28450.7890625 55.619300842285156 26549.30859375 55.62575912475586 12189.4560546875 55.62892532348633 11860.1650390625 55.63138961791992 13404.1650390625 55.633506774902344 12469.8408203125 55.640724182128906 19742.08203125 55.6464729309082 7540.53271484375 55.64972686767578 4990.5771484375 55.65255355834961 24674.111328125 55.66461181640625 20751.0546875 55.666873931884766 7087.16162109375 55.673423767089844 4984.20068359375 55.676509857177734 13736.2255859375 55.67924499511719 5224.240234375 55.68844985961914 8696.7822265625 57.508243560791016 4343.1279296875 60.58114242553711 4367.021484375 61.0359992980957 5265.74267578125 63.7354736328125 5752.13427734375 63.92924118041992 4266.40576171875 66.2979965209961 5149.009765625 71.37326049804688 8416.255859375 71.38628387451172 11343.1484375 71.39110565185547 12539.541015625 71.4085693359375 20765.5390625 71.41513061523438 5610.54443359375 71.41806030273438 8145.44677734375 71.42120361328125 7035.2431640625 71.42346954345703 7001.1748046875 71.42634582519531 8485.1533203125 71.4317398071289 17184.763671875 71.43592834472656 15770.1337890625 71.44066619873047 11837.568359375 71.44583892822266 9021.640625 71.4548568725586 12605.7412109375 71.46092987060547 8863.677734375 71.46690368652344 8751.59375 71.47142791748047 17137.357421875 71.48422241210938 11024.666015625 71.48877716064453 17757.166015625 71.5061264038086 8162.64501953125 75.89147186279297 4772.4755859375 76.24239349365234 5388.3603515625 85.0301742553711 8524.3037109375 85.19356536865234 7153.92333984375 85.2065200805664 11926.9130859375 85.22003936767578 6287.2880859375 88.32984924316406 5876.14013671875 88.38880157470703 4501.0908203125 95.03875732421875 7934.96484375 95.04615783691406 5601.0751953125 95.06648254394531 17926.931640625 95.07527160644531 5489.40869140625 95.08128356933594 6727.58447265625 95.08447265625 5499.6240234375 95.09428405761719 14402.1328125 95.1006088256836 14318.033203125 95.11376953125 6210.53173828125 95.12413024902344 6206.19091796875 95.13525390625 7347.8935546875 95.14437103271484 10028.8271484375 95.15353393554688 8075.41455078125 95.16156768798828 9832.35546875 95.18138885498047 8352.8837890625 95.20716857910156 5244.087890625 95.21615600585938 6783.61767578125 95.24142456054688 6057.376953125 97.44136810302734 4813.41845703125 97.46294403076172 5139.357421875 110.79712677001953 4976.41650390625 111.56652069091797 4474.91796875 116.03052520751953 9326.2568359375 116.03740692138672 9192.921875 116.05091857910156 1589267.625 116.06520080566406 6612.99755859375 116.06871795654297 6858.6083984375 116.07211303710938 7345.15478515625 129.05848693847656 9974.828125 132.7240753173828 6475.98388671875 132.7353515625 5115.00244140625 132.76829528808594 12278.6181640625 132.7790985107422 10606.240234375 132.81520080566406 14374.4423828125 132.82383728027344 6219.6015625 132.84954833984375 6636.86181640625 132.867919921875 7514.5126953125 132.8831329345703 7068.27490234375 132.8920440673828 5586.95166015625 133.01368713378906 5893.52392578125 142.06649780273438 35682.39453125 156.08255004882812 18779.001953125 158.01693725585938 8567.1181640625 158.0226593017578 14925.9755859375 158.0708465576172 21233.8359375 158.07659912109375 24519.83203125 158.09771728515625 3684519.0 158.11849975585938 18886.48828125 158.13697814941406 18395.572265625 158.14276123046875 21107.140625 158.23316955566406 11297.556640625 158.23773193359375 6057.986328125 166.06675720214844 7056.8916015625 166.56947326660156 6411.58837890625 184.07693481445312 337774.71875 198.313232421875 6465.5234375 198.3307342529297 7916.89208984375 198.37258911132812 7731.96044921875 198.3931427001953 17271.333984375 198.4586181640625 9763.4033203125 198.49131774902344 11658.9345703125 198.5399627685547 9280.0341796875 198.573486328125 10629.0810546875 198.66079711914062 6391.7509765625 199.53273010253906 12501.525390625 205.63723754882812 7131.6728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677710 PEPMASS=405.182404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_butyric_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_butyric_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=8617.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677710 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677710 SCANS=1059 100.78077697753906 5314.55615234375 104.62023162841797 4727.8994140625 110.8443374633789 4851.0048828125 111.15643310546875 4420.896484375 116.04989624023438 8091.03271484375 117.8075942993164 4627.40576171875 120.53297424316406 4482.67822265625 131.24107360839844 8060.39111328125 132.75770568847656 5585.96826171875 132.76934814453125 9744.4306640625 132.77928161621094 6192.0361328125 132.7891082763672 13332.8134765625 132.82061767578125 8681.0 132.8350067138672 7539.10400390625 132.842529296875 6663.30224609375 132.85597229003906 7508.43603515625 132.9010772705078 5983.8818359375 137.23129272460938 4768.484375 156.08168029785156 15354.982421875 157.086181640625 10514.966796875 158.0974884033203 47991.44921875 162.1156005859375 5271.8681640625 166.5789031982422 9580.583984375 173.56468200683594 6119.7509765625 192.3164520263672 5845.705078125 198.28919982910156 5001.1064453125 198.30850219726562 8198.6943359375 198.33291625976562 10710.826171875 198.35105895996094 11602.232421875 198.405029296875 14750.5439453125 198.47239685058594 12530.72265625 198.5493927001953 9105.48046875 198.6346893310547 6434.7421875 198.69900512695312 4200.88623046875 198.71163940429688 5455.56298828125 198.74066162109375 8798.2880859375 198.84304809570312 5474.77490234375 199.53280639648438 12451.9228515625 201.92584228515625 8484.4814453125 201.93238830566406 4907.18359375 201.96957397460938 8468.19140625 201.98683166503906 10519.2958984375 201.99432373046875 8354.3798828125 202.00411987304688 12381.171875 202.01214599609375 11199.7900390625 202.02130126953125 13463.58203125 202.02923583984375 13148.4794921875 202.03880310058594 18268.212890625 202.04681396484375 16744.158203125 202.05471801757812 13475.908203125 202.08729553222656 3163315.25 202.1173095703125 16771.111328125 202.12533569335938 19094.728515625 202.13272094726562 14632.9697265625 202.1431884765625 19906.119140625 202.1492462158203 12584.021484375 202.16036987304688 13532.966796875 202.1946563720703 8345.8701171875 202.20274353027344 6139.85791015625 205.5474395751953 4791.517578125 205.6534423828125 8309.8564453125 216.0774383544922 5652.37890625 234.98667907714844 5029.705078125 239.26901245117188 5297.06298828125 260.2803955078125 11781.5986328125 271.1954040527344 14206.4453125 277.81488037109375 5515.5400390625 279.4302062988281 5073.392578125 279.6515808105469 5672.71484375 280.4075927734375 5210.34619140625 283.86444091796875 13510.5 327.98260498046875 7490.85888671875 338.4137268066406 5085.6376953125 339.9575500488281 14688.08984375 340.71649169921875 5318.2021484375 340.81768798828125 22546.37109375 340.8574523925781 19775.771484375 354.21734619140625 13179.5107421875 360.1805114746094 11311.21875 386.15997314453125 51280.37890625 387.1619567871094 17083.201171875 410.80609130859375 8449.642578125 419.2978820800781 5332.5849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677711 PEPMASS=254.012695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_lactic_acid_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_lactic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677711 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677711 SCANS=615 55.08977127075195 4792.98876953125 55.470603942871094 6326.2236328125 55.473270416259766 8878.3193359375 55.47915267944336 8439.2392578125 55.48237991333008 14981.1572265625 55.48534393310547 18694.185546875 55.4896354675293 18266.580078125 55.495750427246094 25071.17578125 55.49728775024414 23288.6640625 55.5001106262207 16521.625 55.50190734863281 36485.2734375 55.50475311279297 4893.1767578125 55.508148193359375 22837.568359375 55.511837005615234 30464.3359375 55.51798629760742 17160.26171875 55.522098541259766 16374.2314453125 55.52552795410156 30849.103515625 55.53246307373047 9257.146484375 55.537559509277344 17557.244140625 55.544490814208984 9280.3779296875 55.5466194152832 16554.396484375 55.552181243896484 11478.55859375 55.55617904663086 10616.4267578125 55.55864334106445 15279.166015625 55.56159210205078 10209.2041015625 55.56437301635742 11555.55078125 55.56759262084961 9003.5302734375 55.57086181640625 10999.1337890625 55.57376480102539 7239.46435546875 55.57606887817383 12401.3369140625 55.57968521118164 8078.5927734375 55.582489013671875 8779.1162109375 55.58567428588867 7140.4130859375 55.58814239501953 6815.76904296875 55.5948371887207 8668.5537109375 60.68238067626953 4600.42333984375 61.12823486328125 5452.056640625 62.657501220703125 5219.59033203125 71.24408721923828 5652.337890625 71.26163482666016 7475.38525390625 71.26768493652344 10631.4775390625 71.27789306640625 16998.662109375 71.28563690185547 23125.052734375 71.28985595703125 9513.2783203125 71.2950668334961 19273.11328125 71.30021667480469 10991.1171875 71.3030776977539 8255.861328125 71.30936431884766 14212.431640625 71.31603240966797 13170.234375 71.3201675415039 18365.326171875 71.34005737304688 6337.59912109375 71.35090637207031 14757.1240234375 71.35535430908203 6912.0751953125 71.35906982421875 7723.62744140625 71.36837768554688 15538.0927734375 71.37684631347656 6354.05908203125 71.38582611083984 9788.12890625 71.39437866210938 5498.10986328125 71.40306854248047 5540.28173828125 85.28079223632812 11454.0947265625 85.28756713867188 14327.8525390625 94.8905029296875 8234.0087890625 94.89385986328125 8054.9619140625 94.90150451660156 15783.521484375 94.9075927734375 13155.041015625 94.91580200195312 10272.9326171875 94.92121124267578 11420.1796875 94.92817687988281 7298.4091796875 94.93756866455078 8997.7216796875 94.94764709472656 6603.2353515625 94.95326232910156 8449.1611328125 94.97410583496094 7801.12548828125 94.97976684570312 6549.19873046875 94.98892974853516 6523.810546875 95.00082397460938 15788.1083984375 95.02823638916016 8304.2509765625 95.0527114868164 5044.70263671875 96.90287017822266 4785.90234375 113.58523559570312 4847.8408203125 114.19673156738281 5201.52099609375 115.67958068847656 7123.029296875 131.24746704101562 7527.07568359375 132.54592895507812 13091.8251953125 132.55955505371094 7445.1923828125 132.57005310058594 9362.2177734375 132.593017578125 13118.462890625 132.64808654785156 5473.42236328125 132.65756225585938 8137.61181640625 132.68553161621094 6353.462890625 132.70030212402344 6707.11181640625 132.7281036376953 5464.755859375 149.57736206054688 4958.23388671875 159.54376220703125 5033.30615234375 166.57778930664062 7513.05029296875 192.3265380859375 8312.4990234375 197.97781372070312 10238.1171875 197.99856567382812 9354.98046875 198.02195739746094 9276.326171875 198.05966186523438 12718.728515625 198.11679077148438 7941.8125 198.16476440429688 9052.880859375 198.18519592285156 7309.6376953125 198.2364044189453 11060.4775390625 198.32691955566406 4426.4462890625 198.40318298339844 4747.6728515625 198.75213623046875 5838.7958984375 198.80636596679688 6895.068359375 199.60301208496094 9617.4228515625 205.6539764404297 7877.6396484375 210.02249145507812 20195.09375 238.51010131835938 5514.50341796875 260.27716064453125 10456.869140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677712 PEPMASS=254.012558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_lactic_acid_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_lactic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677712 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677712 SCANS=620 55.51457214355469 8901.392578125 55.51681137084961 8423.4677734375 55.52644729614258 22689.052734375 55.52923583984375 23338.03515625 55.5359001159668 17962.455078125 55.538185119628906 26211.708984375 55.54136276245117 26113.150390625 55.547889709472656 38507.71484375 55.552005767822266 23030.091796875 55.55654525756836 21575.82421875 55.5595703125 15410.232421875 55.56092071533203 12456.3984375 55.56500244140625 17061.728515625 55.567142486572266 12200.6533203125 55.56968307495117 14876.91015625 55.572601318359375 17285.072265625 55.57522964477539 26369.8125 55.58097457885742 10993.8447265625 55.585121154785156 7278.2158203125 55.58831024169922 18953.423828125 55.59097671508789 8314.0341796875 55.594078063964844 12930.7587890625 55.59994888305664 12498.01171875 55.60302734375 12929.0 55.60605239868164 12883.9560546875 55.61374282836914 9067.0205078125 55.61790084838867 8758.759765625 55.62018585205078 8191.05517578125 55.63031005859375 6539.677734375 55.632511138916016 8986.2236328125 55.64480972290039 6951.45361328125 58.89189147949219 6244.8193359375 71.31385803222656 4572.4619140625 71.31885528564453 15791.89453125 71.33106231689453 11660.3173828125 71.33602142333984 18862.380859375 71.34027862548828 12545.5146484375 71.34564971923828 17906.69140625 71.3481216430664 9267.2841796875 71.35063171386719 7977.068359375 71.3538589477539 6046.8544921875 71.35858154296875 13901.373046875 71.37042999267578 13163.587890625 71.37664794921875 8959.9638671875 71.38158416748047 11857.6953125 71.38634490966797 10965.740234375 71.3902359008789 11227.240234375 71.39646911621094 4713.8955078125 71.40330505371094 9607.1513671875 71.40785217285156 10914.9609375 71.41304779052734 10756.2099609375 71.41557312011719 10397.2568359375 71.42585754394531 10348.3203125 71.43070220947266 8534.78125 71.44347381591797 6325.79931640625 71.4482650756836 7499.92236328125 71.46585083007812 5746.20654296875 74.32125854492188 4724.4404296875 79.63211822509766 5123.44189453125 85.2647476196289 5333.90625 85.27033233642578 12007.2216796875 85.27726745605469 9787.529296875 85.29241180419922 5015.5537109375 85.5576400756836 4564.69140625 85.84092712402344 4493.1220703125 88.35529327392578 5334.68994140625 94.94156646728516 5268.51904296875 94.94905090332031 7278.3681640625 94.96769714355469 9144.4287109375 94.97508239746094 12915.9755859375 94.9862289428711 13956.83203125 94.9965591430664 10088.0830078125 95.01852416992188 11051.740234375 95.0291519165039 7643.91162109375 95.03971099853516 7658.4853515625 95.05059051513672 8711.0478515625 95.06853485107422 7063.818359375 95.07853698730469 11772.90234375 95.10549926757812 9357.3388671875 95.13230895996094 8112.46240234375 101.81498718261719 5119.025390625 105.69566345214844 5007.2509765625 106.3628921508789 4432.59912109375 107.0887680053711 4553.3310546875 115.98653411865234 5991.693359375 118.73882293701172 4301.341796875 132.5926513671875 5745.46435546875 132.6044158935547 4652.02978515625 132.62594604492188 6164.34521484375 132.6490936279297 11452.2705078125 132.66055297851562 6855.4072265625 132.66598510742188 6206.29541015625 132.6759796142578 7301.52783203125 132.7049102783203 9816.96484375 132.7588348388672 4704.2080078125 132.76756286621094 10086.201171875 132.80276489257812 7568.72119140625 137.6588897705078 4795.1435546875 154.0732879638672 5758.84912109375 157.7020721435547 5132.89990234375 166.58905029296875 7337.0302734375 175.48028564453125 5921.4501953125 192.34857177734375 8809.591796875 198.1077423095703 5637.8671875 198.13397216796875 13601.0439453125 198.1692657470703 12876.71484375 198.21681213378906 13887.71484375 198.2471466064453 8648.287109375 198.285400390625 9285.703125 198.3317413330078 11158.908203125 198.35821533203125 9647.142578125 198.43785095214844 6895.96875 198.7974090576172 6411.57080078125 199.58799743652344 12381.9990234375 210.0226593017578 23140.73828125 222.43060302734375 5371.29833984375 238.82835388183594 5354.12255859375 260.29730224609375 8499.7734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677713 PEPMASS=254.012466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_lactic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_lactic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677713 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677713 SCANS=612 56.09910202026367 4991.10693359375 56.10340118408203 8889.763671875 56.10602951049805 11529.24609375 56.111778259277344 7513.56689453125 56.116424560546875 25726.4375 56.117950439453125 25814.64453125 56.122886657714844 10149.2626953125 56.12876892089844 38859.6015625 56.131221771240234 23264.53125 56.134002685546875 12029.9736328125 56.13739776611328 16721.541015625 56.14097595214844 31381.943359375 56.14348220825195 20248.599609375 56.14759063720703 13456.595703125 56.15087127685547 7696.21630859375 56.153934478759766 16059.9443359375 56.15766906738281 7851.9140625 56.16221237182617 14904.7880859375 56.165618896484375 15929.392578125 56.168243408203125 13857.994140625 56.171504974365234 6786.08544921875 56.17478561401367 6389.58251953125 56.17715835571289 16443.91015625 56.18110275268555 13874.9599609375 56.18473815917969 11795.162109375 56.18917465209961 15709.044921875 56.191036224365234 4621.1650390625 56.19673538208008 10489.001953125 56.20137405395508 12607.5859375 56.20591735839844 7125.3427734375 56.209228515625 7771.14501953125 56.21364974975586 11148.025390625 56.22096633911133 8263.130859375 56.22553634643555 5933.6552734375 63.435096740722656 4760.12646484375 63.46369934082031 4446.416015625 72.07131958007812 8404.93359375 72.07636260986328 12191.77734375 72.07966613769531 8657.2900390625 72.08790588378906 12962.927734375 72.09105682373047 17661.72265625 72.09419250488281 20142.4609375 72.1039047241211 17732.216796875 72.1087417602539 19420.634765625 72.11466979980469 8885.9677734375 72.11900329589844 8116.42333984375 72.12769317626953 14716.314453125 72.13968658447266 7243.35595703125 72.14412689208984 8375.451171875 72.14909362792969 16502.361328125 72.15496826171875 6825.53369140625 72.16092681884766 10429.9345703125 72.1671142578125 12436.1376953125 72.17195129394531 9034.6484375 72.17863464355469 9509.5419921875 72.18546295166016 10282.107421875 72.20362091064453 6749.11181640625 80.96558380126953 5345.6826171875 82.80437469482422 7032.09716796875 85.13605499267578 4782.2841796875 85.14614868164062 13703.193359375 95.94215393066406 5614.1826171875 95.94976043701172 6019.6796875 95.96847534179688 7834.6552734375 95.97686004638672 16457.37109375 95.98501586914062 6439.16015625 95.99325561523438 11422.05859375 96.00053405761719 10137.6064453125 96.0111083984375 8355.904296875 96.03158569335938 6912.7568359375 96.0469741821289 7989.84619140625 96.05492401123047 4387.8876953125 96.06236267089844 16282.6728515625 96.09043884277344 9712.71875 96.15080261230469 4822.42041015625 110.0547103881836 6089.09814453125 111.57977294921875 4272.560546875 122.29596710205078 5437.46142578125 131.26980590820312 8190.8349609375 132.0979766845703 5673.1279296875 134.04197692871094 10118.1494140625 134.08245849609375 8238.1572265625 134.0990753173828 8166.0673828125 134.11123657226562 5349.310546875 134.13722229003906 10130.5439453125 134.1811981201172 7800.1552734375 135.98907470703125 4662.2529296875 136.12387084960938 4840.5517578125 141.33119201660156 6144.9619140625 146.92628479003906 5934.25927734375 151.3862762451172 4147.8642578125 151.39671325683594 5194.728515625 157.46665954589844 7398.15478515625 161.20803833007812 6444.7470703125 166.51893615722656 9962.1201171875 183.304443359375 4975.4267578125 188.1178436279297 5182.87158203125 192.36048889160156 12659.892578125 194.33168029785156 5234.443359375 195.65809631347656 5025.61474609375 198.5421600341797 6890.56494140625 199.33013916015625 11867.251953125 200.21047973632812 8081.51904296875 200.2316436767578 13387.7646484375 200.26657104492188 10988.49609375 200.29090881347656 11915.23046875 200.31907653808594 10643.3994140625 200.35064697265625 8767.79296875 200.39205932617188 9568.5087890625 200.4344940185547 8402.8916015625 200.47360229492188 7325.4169921875 205.57960510253906 7319.09912109375 210.02340698242188 23514.515625 252.38018798828125 5192.87744140625 260.18682861328125 12047.5302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677714 PEPMASS=254.013428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_lactic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_lactic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677714 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677714 SCANS=633 56.108333587646484 7188.60107421875 56.1114387512207 11195.392578125 56.11417007446289 19417.28515625 56.1176872253418 10193.5908203125 56.12571716308594 31642.45703125 56.12887191772461 15641.6396484375 56.131919860839844 25268.685546875 56.13533401489258 10147.7685546875 56.137332916259766 24249.884765625 56.14022445678711 19609.041015625 56.144775390625 21263.79296875 56.148494720458984 19537.662109375 56.15190505981445 25956.744140625 56.15485382080078 15832.328125 56.15913009643555 13386.1025390625 56.16169357299805 10735.869140625 56.16485595703125 19249.57421875 56.17319107055664 10203.1123046875 56.17812728881836 6388.48828125 56.180030822753906 18417.9609375 56.185218811035156 8722.34375 56.188720703125 8891.4052734375 56.192283630371094 21062.04296875 56.19734573364258 5802.01611328125 56.20079803466797 7351.068359375 56.20425796508789 17808.611328125 56.20983123779297 6413.2490234375 56.21662521362305 12852.853515625 56.22878646850586 7904.70556640625 56.2327766418457 5876.97509765625 56.240699768066406 6865.61181640625 66.20297241210938 4631.580078125 67.78949737548828 5858.7646484375 72.06613159179688 4943.58203125 72.0695571899414 8403.216796875 72.07332611083984 8717.1953125 72.0866470336914 14065.18359375 72.09085083007812 16342.109375 72.10277557373047 16713.609375 72.10830688476562 14126.634765625 72.11396026611328 14065.4033203125 72.11968231201172 11161.111328125 72.1241226196289 21080.990234375 72.135009765625 11340.5986328125 72.14737701416016 10658.1357421875 72.15420532226562 9012.337890625 72.16014862060547 7933.46484375 72.16529083251953 14651.548828125 72.17750549316406 9034.1044921875 72.1829833984375 7907.5791015625 72.20082092285156 6864.85107421875 72.21910858154297 6563.7275390625 72.65507507324219 4586.595703125 85.14042663574219 15092.580078125 85.14534759521484 6553.04052734375 95.96623992919922 8715.0302734375 95.97349548339844 13717.9326171875 95.98348999023438 9783.458984375 95.99858856201172 14242.814453125 96.00897979736328 10203.927734375 96.01715850830078 11307.4287109375 96.0226821899414 9302.470703125 96.02701568603516 6506.22021484375 96.03770446777344 7093.09765625 96.05923461914062 8632.69140625 96.07894897460938 9249.0361328125 96.10542297363281 9091.8203125 96.1142349243164 5732.97509765625 102.21551513671875 4796.81787109375 109.22738647460938 4771.5537109375 124.08464813232422 4479.9814453125 131.27194213867188 10639.8984375 133.5858154296875 4885.56884765625 134.04827880859375 6904.54052734375 134.07606506347656 12078.1787109375 134.09378051757812 16029.2822265625 134.1057891845703 8247.953125 134.13723754882812 6102.21875 134.1616973876953 7143.86962890625 134.2050018310547 6252.29736328125 137.1608428955078 5620.09130859375 166.50057983398438 7583.283203125 191.0699920654297 5858.70068359375 191.09063720703125 16021.5830078125 191.1067352294922 18389.9765625 191.11610412597656 17223.21484375 191.12818908691406 14073.2685546875 191.13987731933594 8221.16015625 192.09884643554688 5046.99658203125 192.36151123046875 11932.068359375 198.54454040527344 9670.8271484375 199.32418823242188 11140.6103515625 200.19569396972656 9648.5595703125 200.21998596191406 7498.72607421875 200.24691772460938 7386.34130859375 200.27784729003906 14715.79296875 200.30419921875 14109.7041015625 200.33236694335938 9932.9384765625 200.36593627929688 8875.369140625 200.3849639892578 7765.564453125 200.4061279296875 9998.6279296875 200.46945190429688 7707.95361328125 200.5146942138672 5425.78662109375 205.5562286376953 10072.18359375 210.0230255126953 15749.083984375 234.6591339111328 6915.84228515625 244.43580627441406 5353.31591796875 260.1562194824219 10409.5966796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677715 PEPMASS=188.071838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677715 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677715 SCANS=893 53.13872146606445 5718.84326171875 56.01074981689453 7239.0771484375 56.01353454589844 9168.23046875 56.01979064941406 5287.50439453125 56.02305603027344 24054.44140625 56.02545928955078 29949.37109375 56.029300689697266 13218.8974609375 56.036293029785156 33289.50390625 56.04161071777344 19800.2734375 56.04366683959961 18395.9921875 56.04632568359375 25154.8828125 56.0505256652832 12222.173828125 56.0565071105957 27050.1875 56.06021499633789 23552.05859375 56.069461822509766 13104.4111328125 56.074546813964844 17123.3046875 56.077449798583984 8080.064453125 56.08180618286133 18548.359375 56.087242126464844 14970.109375 56.092735290527344 16932.283203125 56.09719467163086 7811.66259765625 56.1003303527832 10754.728515625 56.10469436645508 15302.0498046875 56.10733413696289 7993.54541015625 56.10932540893555 6319.96630859375 56.11286926269531 11341.54296875 56.116851806640625 8406.833984375 56.11976623535156 6049.0830078125 56.12507247924805 6904.654296875 56.12889099121094 9968.646484375 56.137882232666016 4659.41357421875 56.14155578613281 5995.48828125 56.15315628051758 4693.97705078125 56.98406219482422 4959.29931640625 59.01426696777344 150848.390625 60.072181701660156 5406.54833984375 62.64255905151367 4479.10498046875 67.37455749511719 5178.9345703125 67.49178314208984 5257.49365234375 68.76107025146484 5901.08642578125 71.91609191894531 5324.56201171875 71.95573425292969 14672.662109375 71.95867156982422 13477.00390625 71.9731216430664 20080.904296875 71.979248046875 12334.4384765625 71.9855728149414 14897.8125 71.99701690673828 15567.3251953125 72.00101470947266 9409.98828125 72.00831604003906 15603.431640625 72.02059936523438 10088.9140625 72.02691650390625 12103.3544921875 72.0302505493164 6961.5498046875 72.03340911865234 5270.7021484375 72.03858184814453 12207.861328125 72.04826354980469 9794.5498046875 72.05702209472656 10007.150390625 72.06563568115234 10004.998046875 72.0748062133789 7546.2060546875 72.08341217041016 6598.44921875 72.10189819335938 5982.80322265625 74.52435302734375 4884.98876953125 85.2344970703125 12273.4501953125 88.18085479736328 6879.412109375 95.79373168945312 6947.4072265625 95.82089233398438 17521.68359375 95.83501434326172 11151.7392578125 95.84554290771484 12229.185546875 95.86839294433594 9033.466796875 95.87879180908203 7656.900390625 95.88882446289062 10542.0634765625 95.89602661132812 4663.3623046875 95.90433502197266 9257.66796875 95.91757202148438 10916.6513671875 95.93084716796875 7001.4404296875 95.94486236572266 11008.8740234375 95.97227478027344 6585.8017578125 97.71821594238281 5419.66943359375 103.15730285644531 4442.3681640625 116.02752685546875 6136.16455078125 116.03152465820312 6084.88916015625 116.0383071899414 12118.1435546875 116.05094909667969 1673357.0 116.07177734375 11212.8056640625 116.08069610595703 4568.6494140625 116.08345031738281 5736.38037109375 121.02832794189453 4817.046875 121.38455200195312 5575.01806640625 126.77784729003906 4944.7509765625 129.05862426757812 7626.11474609375 130.06643676757812 24150.044921875 131.27098083496094 10833.375 133.8223419189453 13880.1416015625 133.83355712890625 10330.046875 133.85044860839844 6314.48681640625 133.8627471923828 7089.06640625 133.90017700195312 8895.685546875 133.91339111328125 6542.576171875 133.92327880859375 6684.36962890625 133.93751525878906 6495.103515625 142.0242919921875 6195.78369140625 142.0283660888672 11897.6279296875 142.0390625 10657.384765625 142.0438995361328 13618.59375 142.0665283203125 2179201.25 142.09068298339844 8720.603515625 142.09490966796875 13960.6435546875 142.11663818359375 5248.24462890625 142.1204376220703 9676.013671875 144.0820770263672 1283476.875 145.39247131347656 4995.31591796875 148.49391174316406 5345.19091796875 157.46546936035156 6431.36181640625 158.06085205078125 22356.189453125 170.0613250732422 10072.5283203125 173.78184509277344 4301.82421875 192.36099243164062 9626.9375 193.2755889892578 5295.9775390625 199.174072265625 11733.7236328125 199.88328552246094 8477.83984375 199.9024658203125 11240.931640625 199.91799926757812 6792.716796875 199.9371337890625 7646.05908203125 199.96749877929688 10967.806640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677716 PEPMASS=377.151367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677716 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677716 SCANS=891 95.25732421875 5276.3076171875 95.81646728515625 6828.1826171875 95.82490539550781 7409.93017578125 95.8405532836914 13780.328125 95.84366607666016 15504.4970703125 95.85860443115234 10581.5234375 95.86573028564453 13163.9794921875 95.87176513671875 8315.177734375 95.88420104980469 6377.0380859375 95.8957748413086 11339.689453125 95.90509033203125 4765.3037109375 95.9124755859375 8665.19140625 95.92243194580078 6938.8095703125 95.93243408203125 7141.341796875 95.93795013427734 5879.8916015625 95.95808410644531 6734.2421875 95.98531341552734 4948.23583984375 100.68672180175781 4946.73291015625 100.80406188964844 4971.31201171875 110.20018768310547 5274.2734375 116.05101776123047 21518.57421875 126.3993911743164 4966.69677734375 131.2713623046875 9258.7001953125 132.3046112060547 4628.0546875 133.85179138183594 7854.04541015625 133.87994384765625 5779.0390625 133.89767456054688 13268.7490234375 133.90992736816406 11670.14453125 133.92282104492188 8279.8642578125 133.9414520263672 8475.9833984375 133.95484924316406 6825.12109375 138.78355407714844 5710.6171875 141.31687927246094 6069.20947265625 142.06640625 29912.931640625 144.0820770263672 24320.5546875 157.4677276611328 8750.8427734375 157.826904296875 5746.86474609375 163.06402587890625 4461.41650390625 163.7412109375 4841.0732421875 164.39378356933594 4726.70654296875 179.04232788085938 4204.7685546875 188.00515747070312 16356.798828125 188.01246643066406 13995.8173828125 188.02064514160156 16408.150390625 188.02813720703125 20414.599609375 188.03614807128906 21902.0078125 188.04405212402344 20351.845703125 188.07164001464844 3358828.0 188.09837341308594 15530.984375 188.10580444335938 17634.06640625 188.12986755371094 18524.5234375 188.1363983154297 9774.4013671875 188.14541625976562 15501.7958984375 188.15269470214844 10697.3212890625 188.19252014160156 12290.3828125 192.3615264892578 7534.513671875 199.17393493652344 10505.9755859375 199.94894409179688 8233.7578125 199.96546936035156 8791.43359375 200.01173400878906 13359.625 200.03907775878906 9522.8232421875 200.0595245361328 9508.5224609375 200.11553955078125 10552.9814453125 200.1467742919922 7204.56298828125 200.1979522705078 6550.24951171875 200.21023559570312 5390.0712890625 200.23074340820312 4731.1455078125 205.22389221191406 9152.4189453125 230.63865661621094 6199.369140625 241.01031494140625 4939.7880859375 259.7371520996094 11696.4384765625 271.26080322265625 16384.443359375 273.6073303222656 6016.84619140625 279.2059020996094 6487.77880859375 279.23553466796875 6912.1298828125 283.862060546875 12237.14453125 304.114990234375 14073.388671875 305.12115478515625 21336.873046875 330.6066589355469 6869.7822265625 330.66619873046875 6565.32470703125 330.79443359375 6135.43359375 339.24786376953125 11200.0390625 340.7976379394531 6453.32470703125 340.91278076171875 34314.1015625 354.2979431152344 18279.3828125 387.71405029296875 5417.29150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677717 PEPMASS=399.133057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677717 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677717 SCANS=897 95.79690551757812 4114.28173828125 95.8003921508789 4342.0986328125 95.80936431884766 6413.849609375 95.82654571533203 17114.271484375 95.83268737792969 13783.0009765625 95.8478012084961 12123.939453125 95.857177734375 6267.2109375 95.86634826660156 6208.4072265625 95.86927795410156 6341.25439453125 95.88095092773438 11799.880859375 95.90189361572266 6614.14111328125 95.91912841796875 6352.75830078125 95.9292984008789 10890.072265625 95.94953918457031 5811.5625 95.956787109375 9190.2333984375 95.98382568359375 5437.40673828125 115.55987548828125 5300.01416015625 131.27125549316406 6787.88623046875 133.8262176513672 6856.31396484375 133.8406219482422 13910.849609375 133.8628387451172 8297.7529296875 133.87156677246094 6501.2451171875 133.8812713623047 9151.908203125 133.9152374267578 6834.85546875 133.9346160888672 6886.3916015625 133.95306396484375 6458.51806640625 133.98838806152344 6110.81201171875 134.0441436767578 6910.9736328125 137.1265869140625 4883.1123046875 139.81895446777344 5017.2763671875 146.5735626220703 5696.70751953125 147.80142211914062 5092.197265625 166.23207092285156 7572.6376953125 173.60549926757812 6553.58740234375 184.18763732910156 4550.4130859375 192.36087036132812 10911.30859375 198.4029998779297 10507.056640625 199.17367553710938 13345.2861328125 199.91880798339844 8864.890625 199.9380340576172 9907.3701171875 199.96768188476562 6409.0712890625 199.9918212890625 12524.458984375 200.04627990722656 9289.4560546875 200.0976104736328 11828.173828125 200.1216583251953 6758.6708984375 200.1834716796875 11007.3505859375 200.2537078857422 5637.18798828125 210.05355834960938 51415.0234375 213.69488525390625 5647.33056640625 232.8988037109375 4518.71630859375 258.3007507324219 5076.296875 259.7396240234375 8597.6240234375 268.8409423828125 5053.04345703125 271.2582092285156 15036.2548828125 271.6264953613281 5640.35302734375 273.6067199707031 9790.791015625 279.0523986816406 7528.45654296875 279.158203125 5192.88330078125 280.0854187011719 5580.8525390625 283.8623962402344 11161.662109375 297.7557373046875 5840.40234375 330.5304260253906 5558.962890625 330.5838623046875 6335.30859375 330.7958984375 5976.10791015625 339.2522277832031 10657.9140625 340.884765625 5946.41650390625 340.9461364746094 31978.91015625 341.2809143066406 6659.5400390625 354.3008117675781 11837.837890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677718 PEPMASS=188.071991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677718 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677718 SCANS=904 56.02423095703125 7037.93505859375 56.0269775390625 6067.61083984375 56.02907180786133 7696.9111328125 56.03679656982422 17156.794921875 56.039398193359375 27354.77734375 56.04452133178711 14012.333984375 56.04653549194336 9937.8056640625 56.04936981201172 25715.67578125 56.05198287963867 30629.572265625 56.05469512939453 5906.79248046875 56.056453704833984 15634.3193359375 56.05945587158203 14985.3359375 56.062870025634766 9638.134765625 56.065574645996094 15568.4404296875 56.069801330566406 22948.677734375 56.073448181152344 23625.16796875 56.08357620239258 15434.287109375 56.08796691894531 25405.11328125 56.09080123901367 18122.033203125 56.093441009521484 12608.23046875 56.094913482666016 9984.615234375 56.10139083862305 21858.28515625 56.104461669921875 10103.453125 56.10747528076172 7381.25048828125 56.110382080078125 4876.947265625 56.11367416381836 24053.16015625 56.119510650634766 8154.1865234375 56.12574768066406 13893.7255859375 56.13119888305664 10524.1845703125 56.135196685791016 4845.59423828125 56.1385612487793 9583.9189453125 56.14308547973633 9221.9267578125 56.14592742919922 4440.68994140625 56.15560531616211 6670.87109375 56.1595344543457 4890.51025390625 56.167423248291016 6134.55126953125 56.170433044433594 5309.47509765625 56.192378997802734 6186.11376953125 59.01423263549805 189258.53125 61.45574951171875 4658.02880859375 70.21383666992188 5083.84326171875 71.97212982177734 6985.8564453125 71.97588348388672 11506.2880859375 71.98328399658203 11936.78125 71.9900894165039 18080.861328125 71.99415588378906 16361.7861328125 72.0009765625 7432.98876953125 72.00398254394531 7015.01416015625 72.01396179199219 13276.6689453125 72.01815795898438 10698.1123046875 72.0228042602539 11064.158203125 72.0322036743164 11456.5732421875 72.03665924072266 13780.361328125 72.04185485839844 7312.58447265625 72.04757690429688 15035.1455078125 72.05721282958984 13649.576171875 72.06562805175781 10251.244140625 72.0750732421875 9686.8251953125 72.08076477050781 4449.810546875 72.08464813232422 6300.08984375 72.10160827636719 6701.54833984375 72.10641479492188 6009.80615234375 72.1243667602539 5686.369140625 72.1376953125 5651.1884765625 72.2264633178711 5126.54931640625 85.2301254272461 20521.7890625 85.24344635009766 6721.26318359375 86.70404052734375 4906.12548828125 95.80911254882812 5671.181640625 95.818603515625 7194.1982421875 95.83619689941406 5115.8447265625 95.84241485595703 12733.8984375 95.84754943847656 11442.162109375 95.8578872680664 8260.1552734375 95.86749267578125 6359.56787109375 95.87262725830078 6209.12158203125 95.87934875488281 7159.2880859375 95.90160369873047 14337.2666015625 95.91510009765625 4820.55810546875 95.92383575439453 5573.212890625 95.93162536621094 8267.0380859375 95.93791961669922 11196.13671875 95.95599365234375 6500.6689453125 95.9823226928711 7727.57373046875 96.00875091552734 5454.9208984375 96.03893280029297 6202.94384765625 102.72564697265625 8263.9609375 106.56465148925781 4643.31640625 116.0199203491211 5978.4404296875 116.02340698242188 7396.72021484375 116.02745056152344 8638.5361328125 116.03140258789062 9505.4306640625 116.03428649902344 14288.6494140625 116.05094146728516 2036197.25 116.06481170654297 11070.833984375 116.06871032714844 10543.439453125 116.07292175292969 8133.63525390625 116.07586669921875 11452.716796875 116.08055877685547 5836.216796875 116.08409118652344 6240.37548828125 116.0870590209961 6241.201171875 125.22758483886719 5086.79052734375 130.0666046142578 25776.787109375 131.038818359375 6101.11669921875 131.27186584472656 8925.09765625 133.85507202148438 9043.57421875 133.86358642578125 7492.7333984375 133.88246154785156 6873.59619140625 133.89967346191406 8873.9345703125 133.93112182617188 7185.6552734375 133.95455932617188 12503.99609375 133.96923828125 7900.25 133.9979248046875 6593.6240234375 134.03948974609375 6408.318359375 134.06129455566406 6510.40869140625 142.03932189941406 11855.8642578125 142.04376220703125 20422.154296875 142.04962158203125 9775.0 142.06654357910156 2519486.75 142.0847625732422 17680.765625 142.09039306640625 11904.9423828125 142.09495544433594 16222.015625 142.10569763183594 9678.5224609375 142.11024475097656 12278.84765625 144.08206176757812 1561159.625 147.0205078125 5013.568359375 157.46487426757812 7502.03173828125 158.0614471435547 17758.50390625 166.23497009277344 9891.4033203125 170.06117248535156 9683.830078125 173.6573028564453 4718.84765625 192.35946655273438 9099.9072265625 198.35678100585938 4706.01123046875 198.4084014892578 7791.423828125 199.17886352539062 10390.7607421875 199.9259490966797 6267.61669921875 199.94581604003906 12094.6943359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677719 PEPMASS=377.15155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677719 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677719 SCANS=905 90.56623077392578 4923.259765625 93.33161926269531 5063.35400390625 95.83234405517578 12636.025390625 95.84498596191406 12718.2236328125 95.85753631591797 6432.09228515625 95.8651351928711 8983.521484375 95.87120056152344 10244.5087890625 95.88617706298828 9251.6474609375 95.91365051269531 13779.783203125 95.9315185546875 6067.76904296875 95.9395980834961 5970.75 95.95714569091797 5286.93798828125 99.97080993652344 5046.873046875 103.29359436035156 4703.265625 106.79096221923828 4687.2314453125 115.44361114501953 5347.30322265625 116.05108642578125 25222.693359375 116.61253356933594 4943.416015625 132.87252807617188 5476.02490234375 133.8383026123047 8079.103515625 133.84957885742188 9867.7197265625 133.8603057861328 5211.84228515625 133.89218139648438 10194.923828125 133.90225219726562 7865.1123046875 133.90989685058594 4364.20703125 133.92886352539062 7389.00341796875 133.93905639648438 5896.626953125 133.95587158203125 6553.10791015625 133.97171020507812 8164.24951171875 134.01515197753906 6041.162109375 141.6537628173828 4206.78955078125 142.06661987304688 31371.65625 144.0814971923828 20351.673828125 157.46517944335938 6426.5634765625 166.23753356933594 6319.00634765625 184.04513549804688 5247.9150390625 186.90220642089844 5610.4375 187.98971557617188 15285.685546875 187.99667358398438 10310.2119140625 188.01303100585938 17135.994140625 188.0201416015625 13561.705078125 188.02845764160156 17373.126953125 188.0363006591797 21575.333984375 188.04258728027344 12026.318359375 188.07167053222656 3053790.5 188.0988311767578 21931.53515625 188.10572814941406 17028.2578125 188.1138916015625 16625.2734375 188.1221466064453 18831.685546875 188.12869262695312 9917.9072265625 188.1375732421875 18317.712890625 188.1443328857422 9338.6572265625 192.375 6638.97509765625 198.4053192138672 8738.8720703125 199.17713928222656 14684.666015625 199.90196228027344 5868.470703125 199.92733764648438 12709.3232421875 199.96722412109375 8644.0576171875 199.98883056640625 13818.2373046875 200.00563049316406 14570.119140625 200.04461669921875 5419.01220703125 200.0569305419922 4978.15234375 200.06903076171875 9578.501953125 200.09393310546875 6955.43408203125 200.1283721923828 8661.9521484375 200.15223693847656 10971.5517578125 200.17776489257812 6349.8115234375 200.21006774902344 6122.83935546875 205.23297119140625 9140.837890625 232.74777221679688 4882.01123046875 252.8228759765625 5349.64208984375 259.7112731933594 4914.2958984375 259.74945068359375 10092.2578125 271.25341796875 6776.6318359375 271.27728271484375 9726.458984375 279.3040466308594 5740.0009765625 280.7867126464844 4971.43701171875 283.8625183105469 17243.841796875 303.10968017578125 9119.1533203125 304.11810302734375 34456.73046875 305.11932373046875 20853.6484375 308.6401062011719 4771.830078125 330.4418640136719 7549.587890625 330.6174011230469 8459.4501953125 339.2644348144531 11695.7451171875 340.8983154296875 30965.12890625 354.282958984375 8519.7373046875 354.32427978515625 9700.26171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677720 PEPMASS=188.071823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677720 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677720 SCANS=910 55.49837875366211 5997.291015625 55.993953704833984 7767.42041015625 55.99662780761719 9699.1474609375 56.006385803222656 24480.806640625 56.008182525634766 24748.03515625 56.01276779174805 7155.8154296875 56.018798828125 31055.705078125 56.024070739746094 23574.970703125 56.02805709838867 19140.525390625 56.03262710571289 12054.91015625 56.035457611083984 23532.255859375 56.03919982910156 16834.05078125 56.04323959350586 24317.900390625 56.047096252441406 5355.53662109375 56.052085876464844 16911.1875 56.0560302734375 17068.37890625 56.058876037597656 8812.3798828125 56.06413650512695 22046.34765625 56.07099533081055 16127.080078125 56.07637405395508 17267.123046875 56.083274841308594 21061.533203125 56.08591079711914 8657.40234375 56.089210510253906 7168.56103515625 56.09543228149414 13379.7822265625 56.0980224609375 8545.6787109375 56.10158157348633 8651.390625 56.107635498046875 13343.5263671875 58.557159423828125 4272.75732421875 59.01422882080078 202421.921875 59.172035217285156 4726.4248046875 70.342529296875 4687.732421875 71.93158721923828 7294.06591796875 71.9343490600586 13517.970703125 71.9520263671875 24574.28125 71.9621353149414 11209.951171875 71.96529388427734 14292.1357421875 71.96957397460938 13402.048828125 71.97374725341797 16904.720703125 71.98054504394531 8250.8779296875 71.98509979248047 14466.498046875 71.99208068847656 5292.26416015625 71.99713134765625 11288.5 72.00151062011719 6742.0361328125 72.00843811035156 7772.935546875 72.01580810546875 10886.75 72.02545166015625 9622.1630859375 72.03447723388672 7672.12158203125 72.0383529663086 5202.0380859375 72.04312896728516 9162.681640625 72.05181884765625 6375.27099609375 72.06085205078125 7193.8330078125 72.0700454711914 7219.8740234375 73.9674301147461 5431.49365234375 75.29483032226562 4851.52978515625 75.33634185791016 4523.53125 81.11676025390625 4451.8828125 85.22608947753906 17942.37890625 85.2389907836914 7281.029296875 92.43501281738281 5756.0888671875 95.66162872314453 5319.2119140625 95.76111602783203 5963.73583984375 95.78849029541016 16108.7890625 95.80801391601562 13999.830078125 95.81503295898438 10703.53515625 95.83113861083984 6190.41357421875 95.83790588378906 12069.01171875 95.84796142578125 8456.779296875 95.85749816894531 6471.2685546875 95.87663269042969 6792.4599609375 95.88883209228516 10589.4462890625 95.91568756103516 7169.2421875 95.94171142578125 6356.34033203125 97.5384292602539 4329.0224609375 99.08956909179688 4873.1279296875 101.12310791015625 5563.09375 101.58259582519531 5478.42919921875 115.72502899169922 3977.89697265625 116.01222229003906 5589.3984375 116.01555633544922 7659.49755859375 116.02009582519531 6426.03955078125 116.0237045288086 7178.77978515625 116.02694702148438 9994.5576171875 116.03150939941406 8870.2880859375 116.03520965576172 10410.3115234375 116.03803253173828 13635.42578125 116.05089569091797 2134589.5 116.06501007080078 10059.4677734375 116.07197570800781 12989.7548828125 116.07624816894531 8235.521484375 116.08006286621094 6718.46630859375 116.08373260498047 6462.41259765625 116.09080505371094 7146.3564453125 124.3785629272461 4408.46337890625 130.06643676757812 24774.994140625 130.9206085205078 5622.76171875 131.03726196289062 5104.20751953125 131.27041625976562 8427.6875 133.77536010742188 11766.421875 133.78518676757812 9410.052734375 133.80862426757812 9260.7744140625 133.82078552246094 10761.5849609375 133.8297119140625 6825.8701171875 133.8374786376953 5923.7353515625 133.85435485839844 8841.2353515625 133.88253784179688 9358.17578125 133.897705078125 8631.7001953125 133.92510986328125 5915.36962890625 133.94166564941406 6414.23974609375 137.38458251953125 6906.03125 142.01869201660156 8699.779296875 142.02346801757812 12059.3173828125 142.0394744873047 12818.529296875 142.04371643066406 21213.19921875 142.06649780273438 2763107.0 142.08505249023438 16756.53125 142.09022521972656 14239.240234375 142.09494018554688 18790.853515625 144.08200073242188 1719792.375 156.25820922851562 5744.21923828125 158.06089782714844 21235.7890625 166.23460388183594 8143.1552734375 170.0614013671875 15732.7509765625 192.3596649169922 11324.08984375 193.3082275390625 5059.93115234375 193.53152465820312 5784.99462890625 194.75341796875 4553.06494140625 198.4098663330078 11127.5205078125 199.17726135253906 12358.7880859375 199.83151245117188 12517.63671875 199.85101318359375 9312.3701171875 199.87460327148438 8549.8828125 199.91078186035156 11016.9150390625 199.93994140625 11000.384765625 199.9573516845703 9785.0166015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677721 PEPMASS=377.151215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677721 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677721 SCANS=911 95.76410675048828 7412.62890625 95.78524017333984 19708.494140625 95.80590057373047 12424.3271484375 95.8120346069336 12049.033203125 95.83296203613281 8064.02294921875 95.84355163574219 10995.7451171875 95.86007690429688 5757.2802734375 95.87504577636719 6193.36376953125 95.88165283203125 5016.4560546875 95.88520812988281 5038.46630859375 95.9027328491211 6923.05419921875 95.9093246459961 5731.29052734375 95.91944885253906 6323.779296875 95.9308090209961 6855.73828125 95.93787384033203 8180.0498046875 116.05069732666016 18434.1171875 123.84510040283203 4702.72265625 124.68746185302734 4586.49951171875 131.69973754882812 5095.390625 133.77098083496094 8479.689453125 133.78189086914062 11936.052734375 133.8052520751953 7794.03857421875 133.81539916992188 10509.3935546875 133.8499298095703 9392.3076171875 133.8741455078125 10552.1845703125 133.89244079589844 6362.8017578125 133.9222869873047 6870.5498046875 137.38534545898438 7804.25927734375 142.06643676757812 27499.134765625 144.08216857910156 19929.79296875 152.51490783691406 6096.734375 152.76332092285156 5173.353515625 154.25665283203125 5435.6201171875 166.23345947265625 5362.13427734375 187.99742126464844 12493.15234375 188.00482177734375 11649.646484375 188.02078247070312 16618.513671875 188.02796936035156 13648.986328125 188.03643798828125 20659.69921875 188.04324340820312 14675.5556640625 188.07168579101562 2804166.25 188.09889221191406 15830.2265625 188.1054229736328 12197.18359375 188.1143341064453 20548.58984375 188.1212615966797 12444.25 188.12991333007812 14433.2705078125 188.1370086669922 8909.8447265625 188.1611328125 11742.064453125 188.16754150390625 5811.74951171875 198.40858459472656 10169.251953125 199.18023681640625 10797.5380859375 199.80377197265625 7327.34130859375 199.8208770751953 8645.0625 199.84371948242188 6491.46142578125 199.9002685546875 11283.0986328125 199.9323272705078 7007.25927734375 199.9481964111328 8081.13232421875 200.00146484375 8555.4560546875 200.0287322998047 8978.3525390625 200.04293823242188 5478.23583984375 200.0813751220703 12288.8017578125 200.16368103027344 6287.46044921875 205.2283477783203 8477.8115234375 214.0336456298828 5127.57958984375 243.3675079345703 4618.208984375 259.7398986816406 6633.9677734375 273.6117858886719 10454.822265625 283.8637390136719 13582.51953125 304.11627197265625 20190.4609375 305.120849609375 21495.849609375 308.5285949707031 6230.685546875 330.490234375 6915.29638671875 339.2566833496094 9580.107421875 340.9035949707031 31955.71484375 353.80419921875 6324.216796875 354.2651062011719 6705.31787109375 354.3005676269531 7854.76171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677722 PEPMASS=399.133026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677722 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677722 SCANS=919 95.75096893310547 5738.84375 95.77297973632812 12274.70703125 95.77859497070312 14285.7529296875 95.78787231445312 9524.5615234375 95.79169464111328 6039.24609375 95.80216979980469 10507.388671875 95.81079864501953 13413.82421875 95.81632995605469 6309.6005859375 95.823974609375 9436.5390625 95.86290740966797 5562.18310546875 95.87330627441406 12136.3134765625 95.89155578613281 6324.41064453125 95.90116119384766 9490.5 95.92826080322266 8552.3935546875 95.95416259765625 6356.59912109375 102.72598266601562 6831.9140625 104.4359130859375 5141.88818359375 115.4304428100586 5131.95751953125 131.2717742919922 10660.140625 133.64439392089844 5130.65478515625 133.71742248535156 5536.939453125 133.76194763183594 12257.146484375 133.7882080078125 6530.68603515625 133.80712890625 12809.4443359375 133.84022521972656 7915.591796875 133.90687561035156 7125.3662109375 133.9219207763672 7611.15185546875 143.2550048828125 5531.3515625 146.8878631591797 5082.01513671875 146.94459533691406 4994.07275390625 157.4657440185547 5969.31982421875 164.56924438476562 5260.63134765625 166.45045471191406 5013.25439453125 192.3604278564453 11376.2421875 197.67530822753906 5051.83984375 198.40615844726562 7271.185546875 199.17750549316406 14400.76171875 199.796630859375 11105.8212890625 199.81716918945312 9034.759765625 199.84356689453125 7456.63916015625 199.8779296875 15282.32421875 199.97731018066406 9142.232421875 200.0583953857422 8503.8095703125 200.1411590576172 7503.439453125 202.25755310058594 4632.53369140625 205.23602294921875 5705.94140625 210.05397033691406 22307.09375 259.7480773925781 8629.1083984375 271.2603454589844 16743.140625 278.0322265625 8141.314453125 279.4365234375 5372.9482421875 279.8807373046875 5367.38525390625 280.1930236816406 5807.3427734375 280.4671630859375 5947.8427734375 280.56353759765625 4991.6884765625 283.86383056640625 14795.0380859375 330.38458251953125 5830.44140625 330.5216369628906 6205.90234375 330.60858154296875 7217.64404296875 339.26922607421875 12883.080078125 340.80926513671875 5169.7314453125 340.9152526855469 33860.94140625 354.2977600097656 18634.56640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677723 PEPMASS=188.071823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677723 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677723 SCANS=983 55.934295654296875 8478.603515625 55.93704605102539 11743.4462890625 55.93968963623047 11095.5341796875 55.948421478271484 23677.248046875 55.95153045654297 24369.62890625 55.95418167114258 16528.548828125 55.956809997558594 9825.8369140625 55.96007537841797 27098.537109375 55.96260070800781 21662.1015625 55.96639633178711 22187.55859375 55.970699310302734 25723.564453125 55.975521087646484 16903.96875 55.97867965698242 11492.8359375 55.987674713134766 22079.140625 55.993526458740234 9795.0673828125 55.996253967285156 14115.0419921875 55.99961853027344 12753.0947265625 56.004390716552734 12377.35546875 56.00617980957031 10241.478515625 56.009159088134766 14197.9482421875 56.016571044921875 12928.9794921875 56.01859664916992 8651.96875 56.02167510986328 14711.09765625 56.02574920654297 9873.16796875 56.034339904785156 10585.3076171875 56.03801727294922 9875.2841796875 56.041053771972656 6451.65966796875 56.04372787475586 7056.3759765625 56.05056381225586 6960.28662109375 56.053123474121094 8685.5654296875 56.05772018432617 7859.3251953125 59.01426315307617 186927.59375 62.99167251586914 4807.97998046875 63.2038688659668 5883.87890625 66.53946685791016 5330.1142578125 70.68376922607422 5083.32666015625 71.84028625488281 6247.49267578125 71.85780334472656 12604.8818359375 71.86190795898438 15411.5087890625 71.86800384521484 9728.08203125 71.87364196777344 12781.3642578125 71.8783187866211 25661.798828125 71.88604736328125 16806.037109375 71.8971176147461 5567.40673828125 71.90724182128906 10125.8623046875 71.91362762451172 21431.83203125 71.91899108886719 7631.4619140625 71.92672729492188 10531.69921875 71.93817901611328 8987.0361328125 71.94474792480469 14085.0439453125 71.95234680175781 6770.17431640625 71.96290588378906 10381.615234375 71.96961212158203 9129.9794921875 71.98060607910156 8411.328125 71.99810791015625 6387.7666015625 72.0152587890625 5352.71533203125 72.02269744873047 5756.01220703125 74.05091094970703 4740.17822265625 84.46400451660156 5284.05322265625 85.16698455810547 20171.28125 92.55561828613281 5398.7451171875 93.66710662841797 4820.41015625 95.66018676757812 4651.44482421875 95.6661605834961 9337.5654296875 95.6910171508789 16049.6455078125 95.70244598388672 12166.349609375 95.72669219970703 7772.88232421875 95.7308120727539 7435.837890625 95.74390411376953 13653.93359375 95.76568603515625 7074.33544921875 95.77529907226562 9951.6669921875 95.79298400878906 13385.6376953125 95.82012939453125 8247.8095703125 95.84780883789062 5767.05810546875 116.0230484008789 9409.10546875 116.03050994873047 13352.990234375 116.04080963134766 8448.626953125 116.05097198486328 2016807.125 116.06826782226562 15343.3974609375 116.07563781738281 10962.8857421875 116.08399200439453 5479.26513671875 116.0878677368164 5367.8134765625 116.09099578857422 8238.400390625 126.07870483398438 5175.9609375 126.13956451416016 5437.32177734375 129.05824279785156 5630.35986328125 130.0664825439453 26034.5625 131.03823852539062 6307.8525390625 131.25038146972656 6618.041015625 133.648681640625 15812.083984375 133.66043090820312 5537.4345703125 133.6938934326172 11663.4013671875 133.7077178955078 7675.24560546875 133.73509216308594 8057.73974609375 133.75547790527344 6731.791015625 133.78924560546875 7340.86962890625 142.0232391357422 13522.82421875 142.0341033935547 11590.828125 142.03860473632812 19572.51953125 142.06655883789062 2649973.0 142.08473205566406 16307.19140625 142.08990478515625 18522.20703125 142.09552001953125 12630.3388671875 142.10012817382812 17516.87890625 142.11097717285156 7829.0693359375 142.1153564453125 12371.955078125 144.0820770263672 1497603.5 144.0941925048828 6589.56103515625 158.06118774414062 29888.46484375 160.65606689453125 4919.80615234375 166.53822326660156 7847.5458984375 170.06105041503906 17165.505859375 192.33177185058594 6638.87890625 198.6350555419922 9131.9931640625 199.41038513183594 11478.931640625 199.6254425048828 15282.5029296875 199.6607208251953 7737.38818359375 199.709228515625 18847.06640625 199.7718048095703 7641.287109375 199.80380249023438 12419.7626953125 199.82403564453125 10568.6796875 199.85342407226562 9017.5302734375 199.8858184814453 7457.67236328125 199.90127563476562 5345.5732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677724 PEPMASS=377.151276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677724 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677724 SCANS=984 93.1139907836914 4063.904296875 94.20668029785156 5698.7724609375 95.64402770996094 7568.37939453125 95.65541076660156 5145.2421875 95.65963745117188 11500.2900390625 95.66783142089844 13372.431640625 95.67633819580078 9898.7216796875 95.6830825805664 10811.0615234375 95.69302368164062 8494.13671875 95.70733642578125 7783.00537109375 95.720947265625 9449.6689453125 95.72886657714844 4739.46484375 95.73046112060547 4590.921875 95.75035858154297 8309.61328125 95.75629425048828 6264.45751953125 95.76671600341797 9491.62890625 95.77198791503906 8025.44873046875 95.7940444946289 10607.78125 95.79927825927734 4834.982421875 95.82218170166016 6742.36669921875 95.82588195800781 6362.15234375 102.7177963256836 5816.9775390625 115.65242767333984 7674.2509765625 116.05082702636719 26478.8671875 131.26065063476562 7067.91796875 133.59315490722656 8799.638671875 133.6076202392578 5800.85498046875 133.614013671875 6983.25146484375 133.6201629638672 6686.75 133.63885498046875 12187.6875 133.66448974609375 12547.2421875 133.69436645507812 5635.75537109375 133.71192932128906 4387.5673828125 133.72640991210938 8803.2509765625 133.81686401367188 6116.90869140625 134.08399963378906 5010.1064453125 135.63511657714844 5360.08837890625 140.28431701660156 5093.18359375 142.06651306152344 45891.82421875 144.0823211669922 18100.052734375 154.26193237304688 6172.75048828125 166.53956604003906 7952.3681640625 173.59095764160156 6429.33544921875 187.9508056640625 11277.521484375 187.9571533203125 6825.7294921875 187.9741973876953 14812.4375 187.9802703857422 8005.72021484375 187.9898681640625 18205.98046875 187.99520874023438 9180.4833984375 188.00503540039062 20393.853515625 188.01287841796875 20510.349609375 188.0203399658203 17007.765625 188.02828979492188 24194.130859375 188.03579711914062 23681.546875 188.04420471191406 27933.404296875 188.07167053222656 3879632.75 188.09814453125 16559.333984375 188.10635375976562 24002.57421875 188.11399841308594 25456.494140625 188.12185668945312 22433.111328125 188.12936401367188 16775.21484375 188.1610107421875 14156.263671875 188.16830444335938 10125.2041015625 191.09359741210938 19603.9296875 191.10841369628906 22263.25 191.12246704101562 19722.314453125 192.34751892089844 9401.5400390625 194.02206420898438 5503.06103515625 198.63604736328125 8634.7998046875 199.41407775878906 11157.150390625 199.5780792236328 12510.4501953125 199.6203155517578 11452.3779296875 199.66024780273438 15571.42578125 199.72390747070312 8897.462890625 199.76132202148438 11107.3359375 199.78048706054688 10635.2021484375 199.81503295898438 6876.55810546875 199.84507751464844 8283.0302734375 205.60374450683594 8334.3203125 231.8164825439453 5334.82080078125 246.62620544433594 5722.73095703125 260.2189025878906 6385.94970703125 265.5334777832031 4801.65673828125 271.2391052246094 13516.865234375 273.6111145019531 7434.263671875 277.4781494140625 5974.83935546875 279.7901306152344 5698.8212890625 280.2184753417969 4148.53369140625 280.23876953125 4836.51416015625 283.8634033203125 15494.078125 304.12298583984375 6635.0732421875 305.12127685546875 18228.1953125 312.0707092285156 4756.27197265625 324.50286865234375 5158.4111328125 329.8538513183594 6754.3271484375 330.0411376953125 6508.8427734375 330.0821533203125 7738.9462890625 330.247802734375 9778.5234375 332.815673828125 5304.43603515625 339.8762512207031 14618.9638671875 340.6722412109375 37086.67578125 354.2711486816406 15873.6650390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677725 PEPMASS=399.132935 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677725 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677725 SCANS=991 95.66060638427734 7762.50341796875 95.66877746582031 6482.53271484375 95.67778778076172 10639.6162109375 95.6843490600586 10513.6171875 95.69207763671875 12254.486328125 95.70519256591797 11102.44140625 95.71131896972656 5855.34326171875 95.72042846679688 4938.2177734375 95.73863220214844 11866.81640625 95.7579345703125 7786.4091796875 95.7686767578125 6154.8984375 95.78545379638672 7777.6796875 95.79167938232422 8116.626953125 95.79965209960938 7378.34716796875 95.81217956542969 7465.23681640625 95.84046936035156 6914.4951171875 95.86743927001953 6982.2255859375 100.82064056396484 4940.01318359375 102.7193374633789 5926.83154296875 115.3514175415039 5225.57177734375 115.70260620117188 5949.201171875 117.76730346679688 5420.71142578125 118.81919860839844 4419.462890625 128.2992401123047 4671.2841796875 129.6361846923828 6175.69677734375 131.25926208496094 6940.57275390625 133.6026153564453 5327.634765625 133.61874389648438 6642.5322265625 133.641357421875 10864.0009765625 133.66366577148438 11478.640625 133.68600463867188 13557.6220703125 133.70497131347656 5549.55517578125 133.7197265625 6247.05078125 133.75189208984375 8493.8935546875 133.7866668701172 5595.3212890625 133.79653930664062 5926.5029296875 137.6383056640625 5202.5849609375 166.9190673828125 4404.5185546875 192.35006713867188 6002.55078125 194.9315643310547 5203.18798828125 197.12225341796875 5096.22314453125 199.41143798828125 12037.783203125 199.6192626953125 11843.0556640625 199.6595458984375 8646.9619140625 199.69854736328125 13738.87890625 199.75161743164062 6010.62109375 199.7724151611328 5941.67041015625 199.79969787597656 11067.2744140625 199.82138061523438 5456.52783203125 199.88253784179688 7160.90185546875 199.90374755859375 7573.873046875 205.6082000732422 8503.4375 205.6500244140625 5688.56396484375 210.05340576171875 96361.3828125 260.2233581542969 10056.9912109375 271.23699951171875 11970.7724609375 273.6106262207031 6776.0244140625 274.60760498046875 5247.0771484375 279.84063720703125 7725.8134765625 280.7435607910156 5334.658203125 283.8634948730469 14524.013671875 308.6095275878906 6881.25732421875 330.14080810546875 5289.20751953125 330.1575622558594 6060.50830078125 330.205322265625 6757.775390625 330.30767822265625 6985.474609375 339.8833312988281 13165.685546875 340.54461669921875 6284.25732421875 340.6558532714844 33701.77734375 354.266845703125 14978.7109375 384.5889587402344 6967.82080078125 407.3601989746094 5024.9091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677726 PEPMASS=188.071808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677726 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677726 SCANS=965 55.952903747558594 8234.7470703125 55.95699691772461 6236.3232421875 55.962684631347656 17551.806640625 55.96467971801758 20301.064453125 55.96835708618164 23159.603515625 55.9749870300293 26329.18359375 55.981773376464844 24629.197265625 55.986473083496094 21820.79296875 55.99187088012695 29271.689453125 55.99467849731445 22545.4296875 55.999603271484375 16518.0 56.002113342285156 7435.26220703125 56.004329681396484 14087.4326171875 56.00894546508789 11049.517578125 56.016090393066406 17731.05859375 56.02109909057617 11766.3984375 56.0277214050293 16976.228515625 56.033329010009766 7547.92822265625 56.03515625 7951.8115234375 56.038246154785156 14257.310546875 56.04117965698242 11059.765625 56.04424285888672 5666.82177734375 56.047035217285156 8774.88671875 56.05010223388672 11944.1376953125 56.0536003112793 10563.4404296875 56.05951690673828 9394.17578125 56.06232452392578 10486.498046875 56.06608581542969 6876.67236328125 56.07157516479492 6696.29931640625 56.0745964050293 9104.6181640625 56.07789611816406 5860.24169921875 59.01420974731445 156485.296875 60.24306106567383 5784.61181640625 67.92794036865234 4408.87939453125 68.21137237548828 5587.19775390625 71.85590362548828 4487.6220703125 71.87285614013672 4243.85400390625 71.8775634765625 11470.4658203125 71.8828353881836 13487.533203125 71.8944320678711 21609.78125 71.9019775390625 15724.4873046875 71.91015625 13838.8369140625 71.9168930053711 20287.52734375 71.92041015625 12482.3798828125 71.92803192138672 6519.1796875 71.9346694946289 14435.9775390625 71.9411849975586 10072.5234375 71.95247650146484 16711.056640625 71.9630355834961 11274.2578125 71.97075653076172 7984.10693359375 71.98046112060547 11876.8642578125 71.98877716064453 6365.43408203125 72.00213623046875 5794.2490234375 72.00739288330078 5281.64990234375 72.03328704833984 5964.2978515625 81.26354217529297 5149.58056640625 85.16869354248047 14715.845703125 85.18085479736328 6492.98583984375 86.88227844238281 4898.994140625 88.28034210205078 5971.54931640625 92.53484344482422 4883.2119140625 95.69264221191406 8142.1962890625 95.69914245605469 7355.4150390625 95.71077728271484 15160.017578125 95.7198715209961 12344.388671875 95.72682189941406 9853.9052734375 95.73754119873047 14846.68359375 95.77265930175781 8690.3046875 95.80036163330078 10230.0166015625 95.82810974121094 7116.89404296875 95.83440399169922 4763.9072265625 95.85782623291016 6286.5634765625 96.14192962646484 5264.7607421875 116.03433227539062 9011.4892578125 116.0381851196289 7843.63720703125 116.05087280273438 1593830.875 116.06829833984375 9765.3056640625 116.07561492919922 7335.36328125 116.08088684082031 4140.99609375 116.08343505859375 4895.484375 120.69536590576172 4684.8681640625 121.56961059570312 5629.71533203125 130.06629943847656 20564.30078125 133.45758056640625 4641.46923828125 133.66427612304688 5871.10107421875 133.687255859375 8419.69140625 133.710693359375 9457.6923828125 133.7440643310547 7007.3779296875 133.755859375 5094.0361328125 133.7640838623047 8711.3125 133.77606201171875 7977.53125 133.8201904296875 8430.2109375 137.63546752929688 4652.90283203125 137.6454620361328 5341.21044921875 142.02462768554688 5539.9677734375 142.02842712402344 11358.478515625 142.0391082763672 10221.3251953125 142.04388427734375 13692.2626953125 142.0664520263672 2120162.5 142.0852813720703 10061.962890625 142.08984375 14969.701171875 142.1370391845703 4794.615234375 142.14071655273438 7222.62255859375 144.08200073242188 1210527.5 155.16989135742188 5021.8671875 158.0613250732422 20603.423828125 158.85971069335938 4438.763671875 166.54290771484375 5837.10546875 170.0614013671875 17415.318359375 192.5009002685547 10276.2060546875 195.20306396484375 4866.5693359375 199.41226196289062 12429.1640625 199.6838836669922 11682.146484375 199.7058868408203 9872.52734375 199.78590393066406 10211.0146484375 199.8062286376953 8470.63671875 199.8446044921875 14235.5146484375 199.8763427734375 6681.58251953125 199.926025390625 9476.14453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677727 PEPMASS=377.151306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677727 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677727 SCANS=967 95.69383239746094 8379.310546875 95.71603393554688 7685.42138671875 95.72227478027344 13955.4140625 95.73516082763672 13962.9423828125 95.76469421386719 8882.4169921875 95.77542877197266 12913.6494140625 95.79889678955078 6136.46630859375 95.82592010498047 10676.783203125 95.85426330566406 7226.11865234375 95.88008880615234 6257.90234375 102.80681610107422 7605.0517578125 107.97420501708984 4741.0673828125 116.05087280273438 32408.48046875 131.3756561279297 9085.427734375 133.6461639404297 6127.23388671875 133.68385314941406 7995.2802734375 133.69448852539062 12779.751953125 133.70509338378906 6695.8994140625 133.7396697998047 11078.5712890625 133.7490997314453 9296.41015625 133.771484375 7814.1708984375 133.80258178710938 7150.30810546875 133.84584045410156 7142.28173828125 133.89239501953125 5081.80322265625 142.06643676757812 39421.796875 144.08221435546875 26798.630859375 157.5917205810547 6790.5400390625 166.851318359375 6029.03662109375 176.11526489257812 5580.14599609375 187.9352264404297 13565.08984375 187.9408721923828 6109.68310546875 187.95089721679688 13031.1337890625 187.9567413330078 7460.625 188.0051727294922 22345.19921875 188.01234436035156 17814.693359375 188.02064514160156 23169.736328125 188.02801513671875 20949.634765625 188.0364532470703 35101.3828125 188.04319763183594 20089.59765625 188.0716552734375 4265803.5 188.09884643554688 24489.2890625 188.1051788330078 17600.240234375 188.1143798828125 35805.171875 188.1208038330078 18366.0546875 188.12979125976562 22791.048828125 188.1371612548828 17122.427734375 188.14541625976562 18394.8828125 188.15255737304688 12404.1494140625 188.1686553955078 12554.546875 188.17575073242188 8479.6767578125 188.20809936523438 12010.37890625 188.82113647460938 4621.26611328125 191.97915649414062 6438.59619140625 192.51502990722656 8529.7314453125 198.63034057617188 7318.90380859375 199.41294860839844 10346.8720703125 199.67311096191406 9558.4248046875 199.69581604003906 12796.109375 199.7310791015625 9653.685546875 199.77822875976562 13624.89453125 199.837890625 10599.1416015625 199.8707733154297 8470.115234375 199.89198303222656 10666.0546875 199.93521118164062 7302.9755859375 199.97332763671875 7801.71484375 200.0359344482422 7917.8935546875 205.62197875976562 7060.53564453125 214.43832397460938 4923.46923828125 216.8064727783203 5436.34228515625 260.24212646484375 8298.80078125 264.8761901855469 5665.916015625 271.4768371582031 15555.435546875 280.6867370605469 7371.94091796875 281.0582275390625 5490.2099609375 283.86407470703125 14682.9267578125 304.1173400878906 14836.30859375 305.12152099609375 19005.212890625 314.5472717285156 5864.72314453125 330.43133544921875 7317.18603515625 339.907470703125 13168.259765625 340.67132568359375 37034.58203125 354.58251953125 14842.9111328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677728 PEPMASS=399.132782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677728 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677728 SCANS=974 95.69843292236328 8007.18798828125 95.7109375 8695.1513671875 95.71903991699219 9466.0400390625 95.72541046142578 14092.9951171875 95.73332977294922 10813.16796875 95.74507141113281 5883.328125 95.75630950927734 10962.3583984375 95.7676010131836 10737.4775390625 95.77823638916016 8512.0478515625 95.79830169677734 8096.74755859375 95.8057632446289 9850.2724609375 95.81919860839844 6108.14111328125 95.82637023925781 7913.52783203125 95.83126831054688 4905.21826171875 95.8397216796875 6922.4375 95.85443878173828 6899.2607421875 100.0444107055664 6133.57470703125 131.37464904785156 7558.810546875 133.64419555664062 6704.51708984375 133.66358947753906 5939.77880859375 133.67800903320312 7295.48828125 133.69052124023438 13160.552734375 133.70611572265625 9102.1650390625 133.73927307128906 11189.615234375 133.7459716796875 6522.046875 133.77772521972656 12825.7294921875 133.82131958007812 8940.0224609375 137.646240234375 5835.87939453125 140.01654052734375 5115.5771484375 150.6480712890625 5154.68359375 159.0892333984375 6495.44482421875 164.6143035888672 5012.01708984375 173.74310302734375 6898.50048828125 191.10910034179688 21556.408203125 191.12904357910156 17370.720703125 191.1461181640625 10151.068359375 192.5146484375 8549.43359375 198.6347198486328 6943.22998046875 199.41156005859375 7722.263671875 199.6560821533203 6971.7021484375 199.6935272216797 14270.0517578125 199.7190399169922 10135.9599609375 199.74742126464844 6253.96875 199.77877807617188 16272.4736328125 199.84591674804688 12929.3818359375 199.86769104003906 10477.7158203125 199.88938903808594 6331.45458984375 199.9309539794922 9159.044921875 200.0093536376953 8617.5537109375 205.61752319335938 6506.18408203125 210.0539093017578 67483.6484375 260.2366638183594 9337.65625 271.47235107421875 15414.5986328125 273.6119384765625 7993.69921875 279.6373291015625 7021.6298828125 281.5894775390625 5349.24365234375 283.8624267578125 13400.1953125 287.7891540527344 5552.7666015625 292.89984130859375 5470.67041015625 330.0780334472656 6454.6611328125 330.15087890625 6235.29052734375 330.37847900390625 8061.2958984375 339.90045166015625 14670.9501953125 340.68682861328125 36041.4296875 348.8959655761719 8166.556640625 354.5773620605469 13879.365234375 384.5912170410156 5855.54443359375 400.2878723144531 7583.2509765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677729 PEPMASS=188.071732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677729 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677729 SCANS=981 55.99531173706055 9030.4931640625 55.999515533447266 11339.9140625 56.00275421142578 10396.158203125 56.00552749633789 10023.697265625 56.00829315185547 13000.9306640625 56.01081085205078 15850.697265625 56.013893127441406 15128.1513671875 56.01712417602539 14471.255859375 56.02072525024414 19585.89453125 56.02289962768555 30186.013671875 56.02616500854492 23484.103515625 56.030128479003906 36549.83203125 56.035743713378906 15157.638671875 56.03856658935547 14757.626953125 56.04170608520508 26054.228515625 56.04603576660156 8634.2568359375 56.047523498535156 9158.5078125 56.050148010253906 10437.1748046875 56.05406951904297 21539.158203125 56.060394287109375 6541.51318359375 56.062408447265625 8380.91015625 56.06467056274414 7572.3095703125 56.06751251220703 21822.646484375 56.07964324951172 9577.1396484375 56.08295440673828 14746.3173828125 56.089454650878906 9319.6279296875 56.09504699707031 13668.7392578125 56.09821319580078 8373.3154296875 56.1019172668457 6999.41845703125 56.107357025146484 10141.12109375 56.11036682128906 9870.71484375 56.11927795410156 7877.7275390625 56.12245559692383 6603.73388671875 56.131690979003906 6238.16162109375 59.014198303222656 166863.484375 59.8739128112793 4711.13232421875 60.19025421142578 4800.94970703125 63.648536682128906 4143.861328125 63.650657653808594 4403.49658203125 64.80418395996094 5212.85888671875 66.07225799560547 5427.412109375 71.92446899414062 4020.371337890625 71.92680358886719 6644.1298828125 71.93268585205078 4847.81298828125 71.93708801269531 6727.51513671875 71.94026184082031 10082.9482421875 71.94400787353516 8718.4130859375 71.95028686523438 9750.3349609375 71.9542007446289 11915.3544921875 71.95980072021484 22268.76171875 71.96759033203125 17934.7421875 71.97722625732422 17209.92578125 71.98224639892578 18498.232421875 71.9934310913086 12647.1318359375 71.99775695800781 8249.783203125 72.00227355957031 15711.802734375 72.01982879638672 9259.43359375 72.0238037109375 12200.8154296875 72.04158020019531 12034.7919921875 72.05970764160156 7463.7763671875 72.07695007324219 6887.37890625 72.0819320678711 6635.4541015625 78.46147155761719 5445.35498046875 79.96627044677734 5251.45947265625 85.18640899658203 14931.865234375 85.95227813720703 5213.3623046875 90.79988098144531 5172.9189453125 95.78502655029297 6390.6572265625 95.79999542236328 17290.890625 95.80931854248047 11300.98046875 95.8205337524414 6063.900390625 95.82546997070312 14299.0771484375 95.83412170410156 10002.787109375 95.84611511230469 9537.470703125 95.85022735595703 6467.19775390625 95.85618591308594 6951.35888671875 95.86436462402344 7434.6376953125 95.87245178222656 10354.3017578125 95.89707946777344 7467.595703125 95.91780853271484 6601.41650390625 95.92466735839844 10488.76953125 96.00643157958984 5342.17578125 100.1429672241211 4793.98876953125 102.79939270019531 7169.38525390625 116.02667999267578 9604.4072265625 116.0342788696289 9561.3271484375 116.03791046142578 7286.521484375 116.05086517333984 1678545.125 116.06817626953125 8025.279296875 116.0721664428711 8617.712890625 116.07667541503906 5055.1259765625 116.08045196533203 5441.70556640625 116.08328247070312 6363.1474609375 129.0582275390625 5879.224609375 130.0662384033203 22973.5078125 133.75413513183594 5070.2578125 133.79344177246094 13539.76953125 133.81883239746094 8235.52734375 133.83856201171875 13105.544921875 133.86795043945312 11701.423828125 133.91168212890625 8233.2470703125 133.94131469726562 6594.88330078125 137.64073181152344 5537.212890625 142.02902221679688 8311.439453125 142.03363037109375 12633.5791015625 142.04400634765625 13444.87890625 142.04885864257812 12446.01171875 142.06643676757812 2301373.25 142.08505249023438 13455.154296875 142.09036254882812 9699.1220703125 142.09494018554688 13526.2080078125 144.08197021484375 1287934.75 147.33653259277344 4706.1015625 158.06134033203125 17935.341796875 166.5450439453125 7280.0859375 170.06094360351562 13036.1357421875 173.72933959960938 6100.17138671875 174.69432067871094 5448.88916015625 188.07078552246094 6192.9453125 192.5000762939453 10642.1201171875 198.63113403320312 5949.89453125 198.73707580566406 6400.3994140625 199.4081573486328 9079.6728515625 199.84249877929688 8282.0458984375 199.85678100585938 8912.341796875 199.87918090820312 7462.0146484375 199.89651489257812 6551.9990234375 199.92636108398438 20748.515625 199.97999572753906 12678.3193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677730 PEPMASS=377.151062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677730 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677730 SCANS=983 90.36785888671875 5136.4306640625 91.43466186523438 4716.25341796875 95.7450942993164 5162.07861328125 95.7562026977539 5230.80419921875 95.76375579833984 12103.232421875 95.7710952758789 14600.64453125 95.78226470947266 10142.6953125 95.79307556152344 6382.94140625 95.8106918334961 6058.4677734375 95.8197250366211 9541.3720703125 95.85101318359375 9701.77734375 95.85599517822266 8718.837890625 95.87907409667969 6434.37548828125 95.90614318847656 5900.0126953125 102.80528259277344 5090.2177734375 108.44697570800781 4865.4287109375 116.05097198486328 23405.345703125 131.37371826171875 9780.7294921875 133.74928283691406 9597.4287109375 133.76026916503906 11409.5380859375 133.77822875976562 5992.0234375 133.78375244140625 5086.970703125 133.80966186523438 9085.044921875 133.8141326904297 8095.373046875 133.82998657226562 5814.86181640625 133.83937072753906 5473.55810546875 133.84808349609375 10128.4755859375 133.89248657226562 6563.14111328125 133.92959594726562 6393.197265625 142.06646728515625 45918.86328125 144.08233642578125 19026.08984375 157.5885009765625 7353.87890625 166.54055786132812 6032.904296875 170.87454223632812 4830.87841796875 187.9974365234375 18083.65234375 188.00433349609375 13622.19921875 188.01318359375 21891.607421875 188.01951599121094 14624.7333984375 188.02847290039062 25091.5234375 188.03631591796875 26080.302734375 188.04275512695312 14964.7958984375 188.0716552734375 3797681.0 188.0987548828125 22904.458984375 188.10633850097656 22496.46484375 188.11370849609375 24221.259765625 188.12191772460938 24026.41015625 188.1291961669922 16050.50390625 192.51197814941406 9491.8427734375 198.63059997558594 7172.203125 199.4095458984375 12523.2109375 199.77415466308594 5784.22021484375 199.79486083984375 14875.7626953125 199.82704162597656 8024.44970703125 199.8585662841797 9679.9541015625 199.88510131835938 11909.8330078125 199.95692443847656 15644.09375 199.99789428710938 6407.4306640625 200.0396270751953 7263.884765625 205.60675048828125 7785.6025390625 214.49595642089844 5862.0703125 217.74330139160156 5751.98681640625 260.2227478027344 13750.3671875 271.4718933105469 17191.310546875 279.9552307128906 5617.98046875 280.28887939453125 6487.09619140625 280.4684753417969 5629.47705078125 280.7283935546875 5532.87646484375 283.8633117675781 12796.2109375 304.1156921386719 12727.29296875 305.120361328125 13889.7548828125 330.2485656738281 6450.14892578125 330.3387451171875 6600.9521484375 330.41455078125 9175.1552734375 330.5557861328125 6375.97705078125 330.6029968261719 5386.87939453125 330.7392578125 5787.2607421875 339.87872314453125 14713.5107421875 340.7269592285156 33335.8671875 346.0921630859375 4850.140625 354.5781555175781 14955.603515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677731 PEPMASS=399.132721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_propionic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_propionic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska 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=3744.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677731 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677731 SCANS=990 95.48251342773438 5863.580078125 95.74829864501953 6714.92724609375 95.75483703613281 6181.43310546875 95.77638244628906 13490.376953125 95.78038024902344 12691.314453125 95.78791046142578 9471.8076171875 95.79729461669922 9027.966796875 95.81471252441406 10155.466796875 95.82453918457031 7629.06689453125 95.83358001708984 11620.3310546875 95.84099578857422 7426.42236328125 95.84803009033203 4780.4833984375 95.85343170166016 7607.169921875 95.856689453125 7908.97900390625 95.88377380371094 11069.802734375 95.91075897216797 7943.1455078125 95.91614532470703 5167.919921875 107.45869445800781 4412.25341796875 115.63147735595703 4401.37109375 117.30502319335938 4328.23681640625 125.74888610839844 5214.13623046875 131.3732452392578 7780.1005859375 133.75685119628906 7690.39697265625 133.76651000976562 15362.62109375 133.81161499023438 13544.7734375 133.8333740234375 7531.60986328125 133.8524932861328 7929.830078125 133.87904357910156 4626.033203125 133.88970947265625 9565.80859375 137.64340209960938 7403.0146484375 157.58859252929688 6768.2744140625 176.91445922851562 4929.03173828125 191.06541442871094 8010.88720703125 191.09286499023438 15796.3134765625 191.11935424804688 19616.17578125 191.13150024414062 11395.33984375 192.5095672607422 7784.0419921875 198.63063049316406 8518.0869140625 199.40908813476562 11490.2685546875 199.79913330078125 12738.904296875 199.8165740966797 12917.5263671875 199.893798828125 14264.32421875 199.9161834716797 7949.662109375 199.95860290527344 12462.1123046875 199.9874267578125 5738.2529296875 200.01361083984375 7885.15673828125 200.0279541015625 9956.8115234375 200.0734405517578 7804.14794921875 200.1014862060547 6556.9765625 200.1746826171875 6112.24609375 200.18978881835938 5414.00341796875 205.6121826171875 7829.919921875 210.05397033691406 63143.15234375 221.01930236816406 5334.42529296875 223.6448211669922 4944.4384765625 260.1932678222656 6524.43408203125 260.226806640625 10703.2353515625 271.46923828125 13936.912109375 273.6083984375 7591.3291015625 278.0511779785156 4295.4970703125 280.2296142578125 5071.02490234375 280.37841796875 5787.77685546875 281.6101989746094 4839.6845703125 283.8623962402344 11521.4169921875 287.18707275390625 5584.2685546875 310.64776611328125 5706.1162109375 326.9724426269531 5478.89306640625 330.2559814453125 5647.01513671875 330.2844543457031 5130.75439453125 330.4277648925781 9144.5029296875 339.89312744140625 12059.388671875 340.69512939453125 33485.75390625 354.57147216796875 18106.951171875 402.2148132324219 4658.68310546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677732 PEPMASS=202.051056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677732 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677732 SCANS=689 56.14083480834961 5907.05517578125 56.144805908203125 7346.7705078125 56.14654541015625 7822.9716796875 56.150264739990234 10794.0048828125 56.15363311767578 16414.58203125 56.157325744628906 22627.3828125 56.16202163696289 23099.005859375 56.16577911376953 14693.3583984375 56.169376373291016 28202.556640625 56.17534637451172 33952.8203125 56.18171310424805 13186.9794921875 56.1877555847168 20064.611328125 56.190128326416016 21706.587890625 56.19404220581055 26225.8828125 56.19730758666992 18011.875 56.20142364501953 19118.880859375 56.20597457885742 9455.7734375 56.21503829956055 19679.064453125 56.218929290771484 5909.0859375 56.22135543823242 7498.98388671875 56.227783203125 17981.4375 56.23079299926758 10317.9296875 56.233726501464844 10049.54296875 56.240142822265625 13595.03515625 56.24312210083008 9759.365234375 56.245975494384766 8998.1328125 56.24969482421875 7273.01318359375 56.25225830078125 7476.39697265625 56.2548713684082 5226.17626953125 56.258052825927734 6425.89599609375 56.26487731933594 8098.67431640625 56.2672119140625 8836.3408203125 63.343082427978516 4910.0302734375 65.22105407714844 4863.13525390625 65.49317932128906 4663.6103515625 66.43658447265625 5114.279296875 70.63270568847656 5075.17724609375 70.76366424560547 5289.12890625 71.71444702148438 5069.92822265625 72.11978912353516 6910.365234375 72.1244888305664 10110.849609375 72.13250732421875 8738.392578125 72.1373062133789 9224.3115234375 72.142333984375 14926.455078125 72.1473388671875 14413.328125 72.15087127685547 15830.4912109375 72.16412353515625 10462.5654296875 72.16976928710938 14897.359375 72.1788558959961 15828.5634765625 72.18920135498047 12347.8525390625 72.1935043334961 7338.3388671875 72.210205078125 15491.7001953125 72.21783447265625 6007.3818359375 72.22785186767578 14875.2470703125 72.23229217529297 7011.7138671875 72.24556732177734 7822.96923828125 77.88331604003906 5749.37890625 85.20816040039062 14295.5888671875 85.22184753417969 6709.7333984375 88.15968322753906 5899.64013671875 96.01409912109375 6056.765625 96.0217056274414 6160.8955078125 96.04054260253906 9240.375 96.04839324951172 16268.58203125 96.06059265136719 7239.03369140625 96.07439422607422 9490.287109375 96.0839614868164 9527.4150390625 96.09639739990234 8755.2421875 96.11943054199219 6171.9306640625 96.14483642578125 12321.8828125 96.17296600341797 7224.0849609375 96.198486328125 4980.07958984375 97.84915924072266 4555.9365234375 104.46957397460938 4354.8935546875 112.50199127197266 4933.455078125 114.794189453125 4876.43896484375 125.78437805175781 5584.494140625 130.0659942626953 22721.658203125 131.271240234375 7077.845703125 134.1320343017578 5564.96533203125 134.1405029296875 10921.1396484375 134.1599578857422 7019.52734375 134.1847686767578 13823.2919921875 134.1964874267578 5274.0244140625 134.21755981445312 8220.9326171875 134.24110412597656 8782.48828125 134.28622436523438 5392.0078125 134.29908752441406 6744.404296875 153.4993133544922 5503.826171875 157.46629333496094 6507.4736328125 158.06124877929688 77865.7578125 162.94143676757812 4430.75244140625 166.21046447753906 9229.88671875 174.05604553222656 123382.6953125 185.82684326171875 4735.61328125 189.46826171875 5088.4013671875 192.3625946044922 11378.564453125 199.1589813232422 15848.517578125 200.36203002929688 12139.98828125 200.3848419189453 10121.53515625 200.41607666015625 8954.587890625 200.44219970703125 15762.525390625 200.49810791015625 11710.9365234375 200.54579162597656 12252.8544921875 200.5709686279297 7407.47998046875 200.6284942626953 9743.8017578125 200.65267944335938 5242.07861328125 205.1952667236328 7578.515625 205.2159423828125 6220.89501953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677733 PEPMASS=202.051178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677733 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677733 SCANS=851 55.047645568847656 5038.88818359375 56.107566833496094 9820.0673828125 56.11627960205078 10234.2529296875 56.11998748779297 25707.85546875 56.125732421875 15735.4921875 56.13189697265625 29115.8828125 56.137813568115234 27379.306640625 56.1419677734375 31774.439453125 56.148651123046875 10415.154296875 56.15109634399414 8201.77734375 56.15487289428711 17740.015625 56.15773010253906 21825.423828125 56.16196823120117 7492.41259765625 56.167579650878906 26308.025390625 56.172149658203125 16863.68359375 56.175106048583984 15860.3515625 56.177894592285156 18425.0703125 56.18082046508789 15842.009765625 56.1851806640625 8619.0908203125 56.190147399902344 13298.212890625 56.1929931640625 6294.8662109375 56.198204040527344 12532.3369140625 56.2028923034668 8736.5947265625 56.205474853515625 5883.56005859375 56.21025848388672 15401.0126953125 56.22282409667969 13125.4736328125 56.22553634643555 8499.205078125 56.234954833984375 7894.61474609375 56.2453498840332 5388.58154296875 56.24732971191406 7076.671875 58.64344024658203 4231.69189453125 62.194671630859375 4408.962890625 67.32682800292969 4556.29345703125 72.06021118164062 4801.7978515625 72.07344055175781 8501.40234375 72.0785140991211 12945.1533203125 72.08808135986328 6962.3759765625 72.09019470214844 6452.701171875 72.09595489501953 21439.578125 72.10488891601562 16679.849609375 72.10910034179688 10170.9169921875 72.1110610961914 12364.2412109375 72.12483978271484 15017.697265625 72.13109588623047 12034.4091796875 72.14173889160156 8736.615234375 72.146728515625 20217.8828125 72.15321350097656 9345.0478515625 72.16468811035156 11564.4375 72.17977905273438 6127.619140625 72.18653869628906 9951.6201171875 72.20359802246094 9779.029296875 72.22293853759766 8837.4990234375 72.56254577636719 5210.3466796875 73.49478912353516 4905.56884765625 75.51077270507812 5100.78515625 80.76455688476562 4426.37939453125 83.69874572753906 5201.17138671875 85.2175064086914 7277.25439453125 85.22679138183594 11662.4130859375 85.23701477050781 6955.6953125 86.8612289428711 5335.19970703125 92.44642639160156 7469.677734375 95.95352935791016 8468.7958984375 95.9732666015625 5299.466796875 95.98239135742188 15118.0703125 95.98625183105469 15988.1796875 95.9934310913086 8972.43359375 95.9958724975586 8482.4033203125 96.00267028808594 8835.2041015625 96.01763916015625 4356.1015625 96.03006744384766 9829.5087890625 96.04308319091797 8121.927734375 96.05060577392578 10780.2275390625 96.0556411743164 11401.451171875 96.06607055664062 5730.05419921875 96.0873031616211 7730.52685546875 96.1152572631836 8914.046875 96.1424331665039 6603.31396484375 96.17156982421875 5896.4404296875 102.5068359375 6091.47119140625 127.91542053222656 4444.45361328125 130.06642150878906 34125.31640625 130.8657989501953 5049.2314453125 131.2714385986328 9226.8759765625 134.0502471923828 11082.37109375 134.06898498535156 5179.5576171875 134.07546997070312 5717.5048828125 134.09552001953125 10053.5302734375 134.10598754882812 5960.0048828125 134.13316345214844 12181.91015625 134.14743041992188 9563.66015625 134.18081665039062 8267.291015625 134.2705078125 5546.7822265625 137.3753204345703 6951.677734375 140.34230041503906 4760.6171875 157.46624755859375 7116.13037109375 158.06124877929688 143351.953125 162.61485290527344 5747.82275390625 166.22442626953125 10360.2578125 174.05609130859375 237743.328125 178.8393096923828 5109.677734375 192.36196899414062 8133.1865234375 198.3980712890625 6833.9873046875 199.16726684570312 12059.96875 200.2404327392578 13461.078125 200.2720947265625 6298.14599609375 200.32177734375 14378.3291015625 200.35195922851562 11881.6240234375 200.367431640625 7579.8095703125 200.39273071289062 10175.0 200.40164184570312 9125.8564453125 200.46835327148438 8396.57421875 200.53375244140625 4586.55908203125 200.5526580810547 5842.15673828125 200.6375732421875 6127.14892578125 205.21632385253906 8637.1640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677734 PEPMASS=427.091675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677734 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677734 SCANS=690 105.23116302490234 5311.3115234375 107.04237365722656 4937.3291015625 118.57090759277344 4960.69091796875 123.72946166992188 6351.50390625 131.27191162109375 9878.677734375 134.0328369140625 5877.77197265625 134.0452880859375 6074.8193359375 134.05755615234375 5367.80810546875 134.0755157470703 11353.5986328125 134.0851287841797 8637.046875 134.09841918945312 7639.15087890625 134.11338806152344 6907.0234375 134.14093017578125 11550.2490234375 134.15234375 5687.65478515625 134.19033813476562 7432.5673828125 134.20619201660156 6643.64599609375 138.03211975097656 4826.30908203125 138.94815063476562 4734.5234375 148.3418731689453 5510.28125 150.80087280273438 5141.77978515625 151.70127868652344 5130.8125 156.69281005859375 5350.861328125 161.8369140625 5311.27685546875 166.20806884765625 5688.181640625 184.19522094726562 4265.115234375 186.4250946044922 4765.6923828125 192.3618927001953 9257.1611328125 198.3973388671875 7743.49462890625 199.16256713867188 12321.8564453125 200.21551513671875 7921.03173828125 200.28054809570312 11134.3447265625 200.29185485839844 14704.072265625 200.3365936279297 10601.2939453125 200.355224609375 5101.84814453125 200.4000244140625 12230.3076171875 200.48190307617188 14759.8662109375 200.56268310546875 5935.57958984375 204.9162139892578 5181.21435546875 205.20013427734375 4828.09912109375 236.56576538085938 5464.24365234375 245.42034912109375 5740.5478515625 259.5867004394531 5804.9482421875 259.7095642089844 10494.4931640625 271.25970458984375 15053.67578125 273.6112976074219 9323.98046875 277.0677185058594 5182.4091796875 280.0027160644531 4721.673828125 280.06787109375 4936.75 280.0806884765625 5117.10302734375 283.8638610839844 13124.4658203125 318.2136535644531 5121.66748046875 331.07757568359375 8876.7841796875 331.24725341796875 7122.6689453125 331.30340576171875 5935.1328125 337.0365295410156 5203.50537109375 339.2127685546875 13755.099609375 340.8509216308594 9775.640625 340.89697265625 33251.78125 352.5225524902344 5300.2255859375 354.2984313964844 17849.4375 410.9068603515625 8320.7509765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677735 PEPMASS=202.051071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677735 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677735 SCANS=668 56.04765319824219 5699.08544921875 56.04951858520508 9140.97265625 56.053382873535156 7574.34130859375 56.05634689331055 11752.7978515625 56.05940246582031 11244.9599609375 56.06227493286133 19979.61328125 56.068092346191406 20458.98828125 56.07144546508789 26673.642578125 56.074127197265625 28602.0859375 56.07988357543945 20913.890625 56.08287048339844 25760.900390625 56.08553695678711 13098.64453125 56.08869552612305 14377.685546875 56.09117126464844 8882.3408203125 56.095272064208984 26530.75390625 56.09885025024414 18938.818359375 56.10209274291992 11017.146484375 56.10525131225586 16704.15234375 56.10809326171875 12681.2998046875 56.1136360168457 10344.1708984375 56.11741638183594 10010.8330078125 56.120113372802734 20165.75 56.12306213378906 18504.75390625 56.12691879272461 9659.3720703125 56.13197708129883 15888.02734375 56.13560104370117 16241.9921875 56.13930130004883 8509.2900390625 56.143672943115234 13109.3466796875 56.14806365966797 11279.7431640625 56.151580810546875 7690.30419921875 56.155784606933594 8472.1279296875 56.16078567504883 8824.5478515625 56.164405822753906 5079.31298828125 56.16820526123047 7457.30126953125 56.17280197143555 6509.32275390625 60.072444915771484 4526.2431640625 61.97968292236328 4981.19873046875 66.0138168334961 4487.02978515625 67.56952667236328 5620.6552734375 71.36431884765625 4904.77978515625 71.9990463256836 4643.23095703125 72.00210571289062 7937.3681640625 72.00653839111328 13362.869140625 72.01153564453125 9360.2021484375 72.01625061035156 14053.2548828125 72.02006530761719 13615.537109375 72.0252914428711 17501.517578125 72.03365325927734 23111.634765625 72.04164123535156 7208.3984375 72.0518569946289 15654.43359375 72.05916595458984 13138.875 72.06924438476562 11673.625 72.07470703125 8889.4501953125 72.08723449707031 12377.4951171875 72.09231567382812 10599.75390625 72.09793853759766 8249.6904296875 72.1100845336914 9689.3544921875 72.12850189208984 7763.22119140625 72.13311767578125 5883.81591796875 72.14569091796875 5868.1806640625 81.32349395751953 5421.4111328125 85.20812225341797 6047.5595703125 85.21468353271484 14758.318359375 85.22803497314453 6317.25830078125 86.78224182128906 4434.43115234375 86.7960205078125 4865.23388671875 87.05424499511719 4850.00732421875 91.54483795166016 5499.16015625 93.75645446777344 4549.26025390625 95.85702514648438 5936.51318359375 95.87234497070312 6097.02783203125 95.87687683105469 8827.4326171875 95.88444519042969 14959.9052734375 95.89230346679688 8076.86767578125 95.8993911743164 12190.8349609375 95.90241241455078 10667.4736328125 95.90996551513672 8438.486328125 95.9270248413086 7742.50341796875 95.9366455078125 7294.59912109375 95.95405578613281 7914.60986328125 95.96251678466797 8046.703125 95.96617126464844 7117.876953125 95.97403717041016 4802.5390625 95.9889907836914 8588.7861328125 96.01183319091797 6287.5302734375 96.01583862304688 7450.73095703125 99.22388458251953 4250.27783203125 102.7249526977539 5233.37255859375 130.0663299560547 23837.892578125 131.2711181640625 6061.40234375 133.90948486328125 9364.46484375 133.91989135742188 9906.087890625 133.9410400390625 9114.92578125 133.9689178466797 8022.427734375 133.97885131835938 6427.75146484375 134.0001983642578 7924.09716796875 134.01568603515625 6132.20556640625 134.0299835205078 10086.546875 134.0751495361328 9549.556640625 137.43106079101562 4951.2060546875 157.46546936035156 8757.3544921875 158.0614776611328 55813.03515625 165.67239379882812 4773.09814453125 166.2265167236328 8784.185546875 171.28651428222656 5616.18310546875 174.05615234375 90039.109375 192.36013793945312 10420.6044921875 198.4019317626953 9455.6240234375 199.17124938964844 11676.82421875 200.03314208984375 10186.3447265625 200.05001831054688 8359.5234375 200.07406616210938 10648.9619140625 200.11376953125 12516.1650390625 200.13682556152344 8386.951171875 200.15618896484375 12032.0791015625 200.1761016845703 10397.8154296875 200.21331787109375 11487.779296875 200.23304748535156 11147.3525390625 200.2943878173828 8264.685546875 200.31692504882812 7693.37060546875 200.42945861816406 5224.6689453125 200.5612030029297 5139.8798828125 205.21607971191406 7809.123046875 214.32557678222656 8116.62939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677736 PEPMASS=202.051178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677736 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677736 SCANS=1009 55.9610481262207 8207.8134765625 55.964324951171875 5240.10546875 55.96821212768555 7977.13525390625 55.971065521240234 4160.91015625 55.97415542602539 16311.208984375 55.975830078125 18364.0234375 55.97979736328125 19055.578125 55.98347854614258 17403.3125 55.9866943359375 32570.162109375 55.99235153198242 28491.732421875 55.99710464477539 17262.990234375 55.99852752685547 14727.390625 56.001670837402344 36861.95703125 56.00669860839844 10383.134765625 56.008277893066406 12639.7587890625 56.011573791503906 7846.2431640625 56.016014099121094 15982.1630859375 56.01878356933594 16618.6015625 56.020957946777344 10403.57421875 56.02672576904297 20018.240234375 56.034515380859375 7485.72607421875 56.038818359375 17500.720703125 56.04649353027344 7035.08349609375 56.04957580566406 15331.9560546875 56.052040100097656 11456.201171875 56.05875778198242 9024.4794921875 56.06166458129883 14842.9814453125 56.06449508666992 5943.41259765625 56.066871643066406 7195.2763671875 56.06944274902344 6184.6376953125 56.07347106933594 11905.337890625 56.07619857788086 5266.8134765625 56.083065032958984 5169.20458984375 56.085601806640625 9008.40625 56.09756851196289 5523.44482421875 59.9610710144043 5128.75439453125 64.1794662475586 5045.35400390625 64.27409362792969 6228.42138671875 66.6037368774414 5936.5126953125 67.21026611328125 4554.36181640625 71.87044525146484 5584.7587890625 71.88938903808594 8826.4453125 71.89327239990234 8409.970703125 71.8980941772461 10756.7529296875 71.90786743164062 18386.373046875 71.91576385498047 16375.5166015625 71.9184341430664 13707.41015625 71.92534637451172 17759.462890625 71.92964935302734 13199.83203125 71.93720245361328 11739.5009765625 71.94933319091797 12518.22265625 71.95428466796875 8145.09814453125 71.96622467041016 16815.02734375 71.9841537475586 8894.189453125 71.9946060180664 6139.375 71.99864196777344 5661.30712890625 72.01219177246094 4780.87060546875 72.02113342285156 5566.46435546875 82.00282287597656 4948.66015625 84.71673583984375 5708.94873046875 85.15239715576172 7062.60595703125 85.1648178100586 16718.521484375 85.17913055419922 5418.91259765625 87.03721618652344 6161.91015625 94.18897247314453 5377.21044921875 95.1856689453125 4757.51708984375 95.72959899902344 11860.466796875 95.74124908447266 12684.298828125 95.74894714355469 6771.67626953125 95.75605773925781 10643.349609375 95.77246856689453 7672.701171875 95.7791748046875 5707.65576171875 95.79131317138672 10819.6103515625 95.79951477050781 5691.53125 95.81919860839844 9932.736328125 95.84642028808594 8073.1611328125 95.85271453857422 4772.556640625 95.88072204589844 7599.31689453125 115.04281616210938 33045.49609375 118.24175262451172 5594.20361328125 128.11087036132812 5085.48779296875 130.06631469726562 24351.869140625 131.0379180908203 81373.0078125 131.2535400390625 5877.1787109375 133.67913818359375 4494.58251953125 133.70352172851562 6112.67529296875 133.716796875 8978.5595703125 133.72410583496094 10385.4833984375 133.73782348632812 8601.142578125 133.7535400390625 10254.6357421875 133.76402282714844 10643.548828125 133.7972869873047 10173.564453125 133.8433074951172 6838.05419921875 139.40972900390625 5362.36767578125 142.03009033203125 94968.0 143.0377960205078 459973.15625 144.0456085205078 37827.3203125 145.37420654296875 4686.78515625 154.15093994140625 5774.21142578125 158.06126403808594 33480.2890625 159.03273010253906 129836.046875 160.0706024169922 5548.7119140625 165.5666961669922 5460.9228515625 174.0561981201172 1227383.875 177.83218383789062 4695.84228515625 179.37704467773438 4904.5361328125 189.4572296142578 5638.72314453125 192.33505249023438 5532.52197265625 199.3913116455078 10984.7412109375 199.73231506347656 11258.9052734375 199.77438354492188 7951.38330078125 199.79627990722656 6634.45361328125 199.81500244140625 15189.5419921875 199.88021850585938 7802.76171875 199.89723205566406 6968.09814453125 199.91891479492188 6711.08251953125 199.9366912841797 7923.20947265625 199.96075439453125 7423.166015625 199.97569274902344 7101.8369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677737 PEPMASS=405.109436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677737 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677737 SCANS=969 102.70771026611328 5087.16845703125 123.75462341308594 5098.26904296875 128.05096435546875 13648.6376953125 131.24942016601562 7449.62158203125 133.74729919433594 8562.791015625 133.7564239501953 8392.40625 133.79112243652344 6458.1259765625 133.80104064941406 8452.916015625 133.8262939453125 6998.220703125 133.8507537841797 9644.623046875 133.86654663085938 10734.2041015625 133.89637756347656 10192.1953125 133.92959594726562 5093.5888671875 134.0235137939453 4744.38037109375 135.8333282470703 5286.66357421875 146.05999755859375 8023.0380859375 149.82655334472656 5162.68603515625 150.20584106445312 5387.81298828125 155.0819549560547 5377.12060546875 156.04551696777344 119838.828125 157.44117736816406 5714.16064453125 166.53594970703125 7669.02490234375 172.04017639160156 17867.0546875 174.0633087158203 5707.900390625 192.32896423339844 8426.162109375 198.61309814453125 7943.7001953125 199.31324768066406 5072.62451171875 199.39212036132812 12699.3056640625 199.802734375 11350.3330078125 199.8273468017578 6269.5888671875 199.87265014648438 10335.8662109375 199.89149475097656 6827.2978515625 199.96322631835938 16279.62109375 200.0000762939453 6089.08154296875 200.057373046875 8333.056640625 200.0741729736328 6891.4443359375 200.15638732910156 8466.6103515625 201.04322814941406 9274.0029296875 202.05081176757812 78986.109375 204.0665740966797 93062.9375 205.59939575195312 11717.80078125 257.0579833984375 5023.33251953125 259.08758544921875 420477.59375 260.2135009765625 11760.5458984375 271.2125549316406 15243.8046875 273.1031799316406 13129.9599609375 278.7279968261719 5897.2978515625 280.0523681640625 5704.40576171875 283.8656311035156 13787.7578125 301.0986022949219 27212.91796875 318.8763427734375 5322.716796875 329.09228515625 31577.52734375 330.6003723144531 6089.2998046875 330.7410583496094 7556.96826171875 333.1248474121094 70615.9453125 339.86895751953125 14820.8037109375 340.67181396484375 34438.96875 340.7421569824219 6362.84228515625 345.08575439453125 14261.6005859375 354.2381896972656 15449.087890625 358.244873046875 5810.48486328125 361.1189880371094 22583.880859375 373.0826721191406 150026.125 377.1134338378906 22036.43359375 377.4225769042969 6028.2548828125 410.82440185546875 6047.30810546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677738 PEPMASS=202.051132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677738 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677738 SCANS=728 55.77042007446289 5371.92724609375 55.98617172241211 8630.4130859375 55.991004943847656 10663.240234375 55.994895935058594 17681.751953125 55.998069763183594 16553.662109375 56.00318908691406 16666.724609375 56.008296966552734 26048.220703125 56.0123176574707 15135.8935546875 56.014862060546875 13079.5009765625 56.01808547973633 29066.482421875 56.022918701171875 33478.07421875 56.027130126953125 20449.58203125 56.03009796142578 17919.921875 56.03413391113281 8268.640625 56.03791046142578 10770.529296875 56.04035186767578 11972.7255859375 56.042701721191406 8085.68603515625 56.04711151123047 25115.423828125 56.051475524902344 12587.646484375 56.05415344238281 9641.6923828125 56.05982208251953 13315.458984375 56.06425094604492 11609.3466796875 56.065513610839844 13489.4228515625 56.068382263183594 11844.28125 56.073638916015625 6450.982421875 56.0758171081543 8297.8125 56.07788848876953 16771.26953125 56.08048629760742 9533.572265625 56.08573913574219 7872.158203125 56.08971405029297 8595.8369140625 56.09257888793945 9218.4375 56.09770202636719 6502.18212890625 56.1021614074707 9719.423828125 56.1046142578125 9481.646484375 56.10990524291992 6439.39453125 56.113765716552734 7175.5986328125 56.117008209228516 5889.0869140625 61.91618728637695 4763.9765625 67.81475067138672 6223.9248046875 69.38762664794922 4708.8828125 71.91645812988281 8185.6533203125 71.9217300415039 10534.775390625 71.9267578125 10707.7548828125 71.93402099609375 11078.7666015625 71.936767578125 12131.4892578125 71.94080352783203 16297.603515625 71.94486999511719 12055.8212890625 71.9524154663086 17555.91015625 71.95671844482422 13358.3740234375 71.962890625 10211.173828125 71.96686553955078 8701.365234375 71.97398376464844 16584.552734375 71.9812240600586 7679.87060546875 71.98526000976562 5202.52099609375 71.99201202392578 14479.3857421875 72.00143432617188 7832.10546875 72.01228332519531 9286.52734375 72.0189437866211 8215.8447265625 72.03191375732422 8559.6123046875 72.03675079345703 8714.404296875 72.05447387695312 7583.09716796875 83.67569732666016 4901.953125 85.14846801757812 18901.9609375 86.92438507080078 5604.595703125 88.27508544921875 6268.45703125 92.24886322021484 5705.51513671875 95.76260375976562 7358.97314453125 95.77396392822266 12915.6357421875 95.79104614257812 11900.08984375 95.8005599975586 8310.732421875 95.81107330322266 7761.2333984375 95.81946563720703 6659.94873046875 95.8233413696289 10648.6650390625 95.8421859741211 4590.79052734375 95.84636688232422 6521.35107421875 95.85181427001953 8825.802734375 95.85797882080078 11358.10546875 95.88511657714844 10818.4052734375 95.91232299804688 8473.8935546875 95.96724700927734 7397.89990234375 116.05110168457031 17272.294921875 117.09761047363281 4821.6875 128.05081176757812 13165.908203125 129.05845642089844 8051.763671875 129.16009521484375 5212.47216796875 130.0664520263672 158384.546875 131.2705841064453 12211.9423828125 133.73583984375 6026.83642578125 133.7614288330078 9957.30078125 133.78407287597656 10322.5078125 133.7978057861328 7328.71044921875 133.8160858154297 7739.28076171875 133.82960510253906 9674.7431640625 133.8519744873047 7950.67138671875 133.89744567871094 10458.908203125 133.93896484375 6592.794921875 144.045654296875 10109.1357421875 144.64588928222656 5728.1630859375 158.0613555908203 706196.25 161.40916442871094 4754.306640625 161.73153686523438 4909.39794921875 163.42636108398438 5109.8720703125 166.53269958496094 6769.89404296875 166.7089080810547 4797.9521484375 173.60667419433594 5727.43896484375 174.05618286132812 1085685.625 182.84507751464844 5196.40869140625 191.07449340820312 5464.48828125 191.0854949951172 5391.1474609375 191.10800170898438 11426.0068359375 191.1288604736328 8175.47216796875 192.36183166503906 9505.935546875 198.61761474609375 8531.26953125 199.3867645263672 10862.1162109375 199.7906494140625 7296.58447265625 199.8140106201172 10068.6552734375 199.8538360595703 14432.1318359375 199.89666748046875 14734.3759765625 199.92010498046875 8703.728515625 199.95692443847656 11025.302734375 200.0393524169922 11880.7841796875 200.12274169921875 8003.78173828125 205.59637451171875 9351.2685546875 206.9625701904297 5869.01416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677739 PEPMASS=405.109344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677739 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677739 SCANS=1080 102.95027923583984 5478.21484375 112.3515853881836 6241.65283203125 118.94451904296875 5089.7763671875 131.18679809570312 4647.2236328125 131.26792907714844 6122.43017578125 133.7451171875 9370.798828125 133.75531005859375 11029.71484375 133.77377319335938 5513.9384765625 133.7880401611328 13091.1572265625 133.81478881835938 6289.6826171875 133.83180236816406 9795.853515625 133.84481811523438 5589.67529296875 133.8771209716797 7549.4892578125 139.68675231933594 5819.79443359375 141.2947998046875 5745.38818359375 164.62277221679688 4433.1318359375 166.5367431640625 7822.33349609375 167.693603515625 5576.76318359375 186.47982788085938 5300.6787109375 192.35494995117188 6969.3583984375 193.74346923828125 6158.197265625 196.04037475585938 34039.8984375 198.61566162109375 7795.62890625 199.3842315673828 12716.666015625 199.6940460205078 5149.59130859375 199.77183532714844 9157.9921875 199.7897186279297 14331.14453125 199.82472229003906 7836.9814453125 199.87623596191406 12928.509765625 199.93260192871094 10808.4326171875 199.95394897460938 9941.748046875 199.99172973632812 7180.32275390625 200.0107421875 8470.2509765625 200.0274200439453 7021.765625 205.60011291503906 9260.1552734375 206.84767150878906 4478.4248046875 216.0297393798828 14965.0234375 228.0665283203125 104543.6171875 260.21185302734375 13590.0703125 271.2520751953125 16176.7548828125 271.28143310546875 7466.19384765625 273.0634460449219 25749.865234375 273.60992431640625 7640.5576171875 273.7521057128906 5407.2890625 279.9604187011719 8118.4140625 280.0193176269531 5768.8291015625 280.245361328125 6141.3974609375 281.8269348144531 5414.89404296875 283.86309814453125 13382.29296875 285.1036071777344 8215.8193359375 301.0996398925781 13643.140625 305.50970458984375 5876.41064453125 329.0925598144531 14836.0380859375 330.3979797363281 6965.57861328125 330.47601318359375 7185.70654296875 339.8676452636719 13849.91015625 340.61907958984375 5213.6162109375 340.679443359375 8498.6259765625 340.720947265625 33289.421875 343.109375 10180.2080078125 354.2875671386719 14007.630859375 361.1184997558594 20200.0234375 373.08306884765625 16808.51171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677740 PEPMASS=427.091309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677740 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677740 SCANS=722 105.3506851196289 4773.25830078125 106.65974426269531 4781.84228515625 115.76581573486328 5365.9541015625 115.80191040039062 5660.212890625 117.63998413085938 4269.9072265625 118.72010040283203 6248.86474609375 126.60721588134766 4450.1865234375 133.77317810058594 10046.6884765625 133.77882385253906 9487.498046875 133.8147735595703 6357.3125 133.83094787597656 9063.75390625 133.84024047851562 12115.9755859375 133.86572265625 10766.25390625 133.90818786621094 8754.7958984375 133.95338439941406 5580.64453125 166.5244598388672 6853.0400390625 192.3391876220703 6468.35205078125 198.53375244140625 4587.6689453125 198.615966796875 8201.908203125 199.3870391845703 12366.435546875 199.80677795410156 8436.01953125 199.8317108154297 13450.794921875 199.91554260253906 16984.1328125 199.93435668945312 7968.29052734375 199.95236206054688 7170.83935546875 199.98199462890625 13554.935546875 200.03475952148438 5917.95263671875 200.05972290039062 10980.9462890625 200.13876342773438 8480.279296875 200.22357177734375 5969.396484375 202.0512237548828 29277.1328125 205.5870819091797 10178.5087890625 224.032958984375 43963.04296875 260.19696044921875 12460.9150390625 265.6481018066406 4834.041015625 271.23046875 11083.47265625 271.2773742675781 8530.7451171875 273.6111755371094 8011.1923828125 279.9878845214844 7391.70947265625 280.0392761230469 5056.6630859375 280.3427734375 6351.49267578125 280.60870361328125 6726.18896484375 283.8638000488281 11507.619140625 288.5781555175781 6039.70166015625 290.8714904785156 6698.81982421875 330.285400390625 6579.03759765625 330.4598083496094 8533.9443359375 330.5403137207031 5733.4619140625 339.847900390625 12051.44921875 340.64093017578125 35451.25 354.25762939453125 13156.8642578125 410.85015869140625 7066.17041015625 423.5826110839844 6909.4892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677741 PEPMASS=202.051086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677741 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677741 SCANS=722 55.965213775634766 5109.609375 55.97165298461914 17212.666015625 55.97726821899414 11315.0703125 55.98260498046875 36156.34765625 55.986576080322266 13935.1171875 55.98976135253906 10793.3046875 55.99229431152344 18625.37890625 55.99488830566406 17660.2421875 55.999263763427734 30499.009765625 56.003990173339844 13479.3935546875 56.0070686340332 14148.369140625 56.01418685913086 11145.8173828125 56.01709747314453 24447.73046875 56.023162841796875 15952.791015625 56.03520584106445 21520.5703125 56.039100646972656 12483.6337890625 56.04273223876953 12507.2080078125 56.04726791381836 15233.5693359375 56.05126190185547 8660.5791015625 56.054466247558594 14231.193359375 56.05793380737305 7023.65283203125 56.0596809387207 11149.025390625 56.06342697143555 8388.947265625 56.06686782836914 12486.130859375 56.06987380981445 6800.517578125 56.07218933105469 8597.7080078125 56.0751953125 8379.45703125 56.0788688659668 10764.095703125 56.09149169921875 7342.65380859375 56.1163444519043 5696.3291015625 62.896385192871094 4414.91064453125 71.88710021972656 7264.64599609375 71.89312744140625 8651.3779296875 71.90472412109375 22358.689453125 71.91093444824219 9446.4404296875 71.91548919677734 12486.1591796875 71.91952514648438 9587.5966796875 71.92218780517578 19021.02734375 71.92684173583984 14885.9892578125 71.93777465820312 4908.375 71.9452896118164 12966.5673828125 71.95136260986328 9672.3955078125 71.96109771728516 9756.064453125 71.96392059326172 12844.0146484375 71.98318481445312 11689.62109375 71.9958267211914 9423.875 72.00094604492188 11967.361328125 72.007080078125 6038.96484375 72.01344299316406 6375.9404296875 72.0186538696289 7607.39990234375 72.02466583251953 5506.37890625 74.8585433959961 6751.3017578125 83.6444091796875 4638.74267578125 85.14960479736328 8847.8857421875 85.15604400634766 12076.34765625 85.16158294677734 4493.384765625 85.17762756347656 4586.58154296875 91.0870590209961 5160.0185546875 95.70774841308594 4617.78759765625 95.71179962158203 5156.55419921875 95.72389221191406 10459.265625 95.7319564819336 8207.724609375 95.73951721191406 10591.3759765625 95.75076293945312 20831.673828125 95.75936126708984 7933.53173828125 95.77244567871094 8083.77734375 95.78469848632812 11326.810546875 95.79454803466797 9643.2802734375 95.81474304199219 7808.36669921875 95.8435287475586 12415.22265625 95.8725357055664 6841.29345703125 106.67154693603516 4273.36279296875 109.24266052246094 5658.6875 115.65441131591797 6782.53564453125 116.05108642578125 17435.41796875 118.02521514892578 6070.54052734375 123.81883239746094 4678.31396484375 128.05064392089844 9684.708984375 130.06643676757812 140687.671875 131.26075744628906 6532.4453125 131.3625946044922 4934.0048828125 131.51712036132812 4939.736328125 132.04556274414062 6523.6845703125 133.73233032226562 8024.40673828125 133.7838134765625 8256.640625 133.7985076904297 8671.53125 133.82289123535156 10033.158203125 133.83984375 10267.873046875 133.8780975341797 4963.271484375 137.6357879638672 5932.62255859375 144.0451202392578 15811.9306640625 155.09437561035156 5519.56298828125 158.0613555908203 669945.1875 161.0430908203125 5340.603515625 166.5384979248047 8715.3857421875 174.05618286132812 1022106.9375 191.0890655517578 9564.1474609375 191.1061553955078 14802.3544921875 191.12254333496094 14539.8525390625 192.3455810546875 6740.91015625 198.49246215820312 5559.40283203125 198.61911010742188 9934.80859375 199.394775390625 12064.580078125 199.7113037109375 6796.18310546875 199.72964477539062 11243.3466796875 199.759765625 13984.412109375 199.81263732910156 13712.2216796875 199.83676147460938 6131.9287109375 199.8784637451172 9913.58984375 199.9079132080078 8731.080078125 199.9653778076172 8661.4853515625 200.0365753173828 4907.47900390625 200.05392456054688 6271.302734375 205.60267639160156 11716.59375 END IONS BEGIN IONS TITLE=CCMSLIB00006677742 PEPMASS=405.1091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677742 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677742 SCANS=719 102.70220947265625 5492.681640625 105.76605987548828 4900.02294921875 118.12052154541016 4602.23095703125 131.2458953857422 8379.02734375 133.70504760742188 5813.2021484375 133.73138427734375 6668.1650390625 133.75796508789062 9972.8994140625 133.77279663085938 9344.56640625 133.79165649414062 5853.0400390625 133.8008575439453 7577.38671875 133.8155517578125 6054.55029296875 133.86245727539062 5902.5458984375 133.8717803955078 9039.2392578125 133.91734313964844 6465.50830078125 151.7039031982422 5038.873046875 157.4350128173828 5801.9560546875 191.06532287597656 7389.6484375 191.08209228515625 13995.5830078125 191.10433959960938 23984.193359375 191.12132263183594 20775.4296875 191.14071655273438 12257.5859375 198.617919921875 10976.115234375 199.3946075439453 12587.1611328125 199.72329711914062 6832.24169921875 199.74777221679688 10638.9521484375 199.7706756591797 5403.1591796875 199.7986602783203 11290.697265625 199.8253936767578 8303.787109375 199.85255432128906 11605.884765625 199.87640380859375 7513.19140625 199.90884399414062 7075.48583984375 199.92477416992188 11019.791015625 199.99264526367188 12337.1533203125 200.08731079101562 9891.8837890625 202.05088806152344 78784.96875 210.4325714111328 4751.13671875 260.2207946777344 7485.43017578125 271.2055969238281 10118.4658203125 273.6119079589844 7568.39501953125 279.7088928222656 4958.25244140625 279.7352600097656 4834.6025390625 279.943115234375 5848.67333984375 280.4249572753906 6460.82958984375 280.5454406738281 6545.5849609375 283.86279296875 16780.236328125 306.8050537109375 5567.5634765625 322.7154846191406 4669.4873046875 330.1820983886719 5694.41650390625 330.361328125 4780.732421875 330.47900390625 6316.76171875 330.6413269042969 6719.47900390625 339.8807678222656 10626.4951171875 340.580322265625 8291.806640625 340.62420654296875 33029.94921875 354.2251892089844 13627.205078125 358.0155029296875 5067.9169921875 358.04766845703125 4379.734375 358.5272521972656 5307.81005859375 359.0562438964844 5425.17333984375 392.2469787597656 5471.59130859375 408.36383056640625 6669.31787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677743 PEPMASS=427.092163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_3_pyruvic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_pyruvic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N PUBMED=803.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677743 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677743 SCANS=727 112.01277923583984 5972.0791015625 120.5487060546875 4159.693359375 127.17522430419922 5381.25439453125 133.6880340576172 6540.30859375 133.69956970214844 5560.44775390625 133.7107391357422 10635.9013671875 133.73373413085938 8159.818359375 133.76531982421875 5035.2734375 133.77561950683594 7586.2001953125 133.78977966308594 10045.880859375 133.8025360107422 6210.314453125 133.84805297851562 6682.77880859375 133.88955688476562 6696.03662109375 134.47494506835938 5016.8349609375 145.3314666748047 5311.1611328125 184.22845458984375 4788.0615234375 190.55441284179688 5719.83837890625 191.08792114257812 19147.1484375 191.1079559326172 23073.61328125 191.125 24682.234375 191.15093994140625 9272.6513671875 191.2364044189453 6028.85791015625 192.34034729003906 6273.89306640625 198.62103271484375 8819.8037109375 199.39599609375 13126.2646484375 199.68014526367188 5876.515625 199.69691467285156 5648.8896484375 199.72329711914062 9289.826171875 199.73944091796875 9136.74609375 199.76199340820312 12185.7509765625 199.78822326660156 5155.4775390625 199.82015991210938 9757.873046875 199.84121704101562 7931.150390625 199.88446044921875 12239.6865234375 199.90528869628906 6231.6787109375 199.9645538330078 11478.2548828125 200.01341247558594 6644.97314453125 202.05093383789062 40385.08984375 224.03285217285156 54327.41796875 226.15682983398438 4868.2763671875 242.87741088867188 5958.380859375 247.5777130126953 5239.638671875 251.2925567626953 4726.98681640625 260.21734619140625 8095.64990234375 271.228271484375 13288.7587890625 271.7431945800781 5391.85107421875 272.0232849121094 5113.07373046875 273.60858154296875 7823.39697265625 275.6625061035156 7022.525390625 277.9337158203125 6086.3125 280.0799865722656 7552.27734375 283.8619384765625 13486.54296875 330.1390686035156 7355.92138671875 330.2906188964844 9481.7841796875 339.87744140625 11471.544921875 340.6282653808594 32966.70703125 348.9377136230469 6768.90673828125 354.2611389160156 11059.94140625 410.8709716796875 6092.869140625 413.97344970703125 5589.203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677744 PEPMASS=254.012833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677744 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677744 SCANS=585 55.00193786621094 28735.208984375 55.004844665527344 13043.759765625 55.0067253112793 12125.501953125 55.012786865234375 15194.650390625 55.01548767089844 5130.13037109375 55.01865005493164 15980.892578125 55.022430419921875 19506.326171875 55.02515411376953 17297.697265625 55.02865219116211 9540.40625 55.03219985961914 12168.87890625 55.03805160522461 13585.8212890625 55.0405158996582 14339.75 55.04417037963867 18867.212890625 55.0501823425293 15485.505859375 55.05202865600586 11910.9560546875 55.055580139160156 14442.9775390625 55.05809783935547 6306.17724609375 55.062095642089844 10040.638671875 55.06416702270508 9156.2470703125 55.068153381347656 10844.1298828125 55.07453918457031 8064.25439453125 55.075897216796875 9198.591796875 55.078765869140625 7959.66943359375 70.50597381591797 5432.115234375 70.58407592773438 7147.6396484375 70.60450744628906 16328.388671875 70.62086486816406 20770.380859375 70.62425231933594 24554.82421875 70.63253784179688 10096.455078125 70.63502502441406 11850.67578125 70.64263153076172 14553.32421875 70.64700317382812 13369.4169921875 70.65065002441406 9543.1826171875 70.65338897705078 10291.728515625 70.65924072265625 12133.7744140625 70.66656494140625 6782.93115234375 70.67700958251953 11292.8212890625 70.68280792236328 15446.185546875 70.68596649169922 4716.96337890625 70.69467163085938 12124.84375 70.69978332519531 9854.7001953125 70.70315551757812 9004.6240234375 70.70921325683594 6553.5078125 70.71755981445312 9026.4326171875 70.72469329833984 6231.091796875 70.73448944091797 6053.00927734375 70.7520751953125 5139.4287109375 79.95747375488281 324653.9375 80.95586395263672 6777.072265625 80.95780181884766 11085.92578125 80.9654312133789 1749846.625 80.97347259521484 5923.93701171875 80.97541046142578 14067.2802734375 82.52040100097656 6216.0654296875 85.22725677490234 5544.0224609375 85.29503631591797 7489.15185546875 85.30008697509766 18458.626953125 85.87693786621094 6343.46484375 90.42335510253906 5476.7705078125 93.98774719238281 5588.2177734375 93.99101257324219 5879.80712890625 93.99739074707031 7555.18701171875 94.015380859375 10844.37890625 94.02189636230469 18080.033203125 94.02714538574219 7183.91064453125 94.03300476074219 14483.703125 94.03889465332031 6943.0986328125 94.04969787597656 7200.05029296875 94.05623626708984 5679.3935546875 94.07494354248047 9646.822265625 94.08670806884766 7255.03515625 94.10316467285156 9514.0986328125 94.11190795898438 8633.1103515625 94.1318130493164 9228.251953125 94.13760375976562 5357.87451171875 94.17586517333984 5736.75732421875 96.05899047851562 5520.01513671875 104.40050506591797 5891.08056640625 128.05035400390625 8871.234375 129.5032958984375 5215.09326171875 130.03240966796875 9970.5078125 130.03651428222656 8298.859375 130.04112243652344 9023.16796875 130.0455322265625 10248.658203125 130.04942321777344 8543.9375 130.06634521484375 2024769.375 130.08616638183594 12058.8017578125 130.0898895263672 8936.638671875 130.09463500976562 8572.48828125 130.10411071777344 9105.2607421875 130.10728454589844 5595.7900390625 131.31350708007812 12511.5478515625 131.3299560546875 7965.97314453125 131.3537139892578 9813.4189453125 131.3777618408203 6214.01953125 131.40274047851562 9978.642578125 131.41677856445312 6021.77197265625 131.44720458984375 8834.2607421875 137.73248291015625 6216.38427734375 138.70028686523438 4987.83740234375 144.04531860351562 7637.84619140625 146.06161499023438 34044.17578125 171.0135040283203 5191.4892578125 172.04034423828125 104504.5859375 173.5638885498047 6659.5576171875 174.0561065673828 72241.390625 192.3169403076172 8190.89599609375 196.13072204589844 13287.193359375 196.1495361328125 17248.98046875 196.1715850830078 6707.12548828125 196.19447326660156 10436.1689453125 196.2112274169922 10801.5107421875 196.23236083984375 11410.25390625 196.30552673339844 14363.1953125 196.38619995117188 13318.529296875 196.4660186767578 10418.9609375 198.9103240966797 5404.90869140625 198.9598846435547 9977.443359375 199.76693725585938 13034.42578125 205.7484893798828 7954.75927734375 208.0047607421875 6633.68017578125 209.1306610107422 7234.91748046875 209.14573669433594 9460.8955078125 209.73553466796875 9373.07421875 209.74295043945312 15954.13671875 209.76312255859375 9204.9794921875 209.77053833007812 17011.44140625 209.78070068359375 12757.72265625 209.78982543945312 12291.9404296875 209.79832458496094 20102.447265625 209.8080596923828 15149.8701171875 209.81690979003906 14940.2333984375 209.82611083984375 17908.0546875 209.83511352539062 21472.0 209.8447265625 17244.671875 209.85397338867188 18327.8359375 209.86282348632812 22528.748046875 209.87196350097656 24494.701171875 209.88180541992188 21734.765625 209.8901824951172 30244.4375 209.9004364013672 23544.130859375 209.90855407714844 35123.26953125 209.9180908203125 35206.29296875 209.92738342285156 33520.7890625 209.936767578125 36611.65234375 209.94552612304688 46145.4140625 209.954833984375 50322.28515625 209.96424865722656 53058.84375 209.97303771972656 65109.09375 209.9827117919922 56972.38671875 209.99124145507812 56486.87890625 210.02294921875 9710985.0 210.0565185546875 49365.46484375 210.06492614746094 72148.3671875 210.07455444335938 55180.9375 210.08360290527344 52202.0859375 210.0927734375 47594.69140625 210.1022186279297 40537.98046875 210.11111450195312 42025.98828125 210.1201934814453 40005.84375 210.12982177734375 30152.322265625 210.1391143798828 27570.759765625 210.1478271484375 32980.9296875 210.15756225585938 22512.10546875 210.16624450683594 26005.13671875 210.1757354736328 22603.919921875 210.1848907470703 21457.86328125 210.1943359375 19114.333984375 210.2031707763672 21956.1484375 210.21231079101562 20537.703125 210.2222900390625 14207.8310546875 210.2317352294922 14759.9580078125 210.23974609375 24069.240234375 210.24996948242188 9517.7607421875 210.25860595703125 13916.763671875 210.2674560546875 17011.177734375 210.27821350097656 9719.138671875 210.28579711914062 15979.3427734375 210.3152313232422 8315.4892578125 210.32260131835938 14450.8828125 210.9053192138672 9468.900390625 211.02586364746094 33578.92578125 236.00221252441406 1423345.0 236.70518493652344 7936.73828125 240.927978515625 5991.26220703125 244.73663330078125 5648.2080078125 250.93228149414062 7153.09228515625 260.3990478515625 9440.830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677745 PEPMASS=509.032837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677745 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677745 SCANS=587 131.22866821289062 7923.06103515625 131.25852966308594 5282.3203125 131.29380798339844 7005.62890625 131.30604553222656 11890.9208984375 131.3279571533203 8209.24609375 131.35183715820312 7515.2255859375 131.38246154785156 7034.19873046875 131.3964080810547 9362.82421875 131.4140167236328 9496.841796875 131.44837951660156 5122.35595703125 131.4573974609375 7754.642578125 135.68939208984375 4434.72119140625 158.48074340820312 5645.86279296875 166.64971923828125 8218.255859375 173.4064178466797 5606.44921875 192.3001251220703 7361.10302734375 196.12464904785156 13027.5869140625 196.15296936035156 7798.93310546875 196.1702117919922 10291.7509765625 196.2058868408203 12023.1630859375 196.25918579101562 10670.2880859375 196.29974365234375 9281.59375 196.37966918945312 6668.31298828125 198.9611358642578 6795.1630859375 199.7678985595703 12588.3173828125 205.7361297607422 4731.48193359375 210.02334594726562 6613.84765625 226.27947998046875 5348.5732421875 254.0125274658203 445370.84375 260.3934326171875 9294.396484375 271.1741638183594 13103.501953125 283.8638916015625 18001.25390625 293.54583740234375 5398.28857421875 324.3097229003906 8903.880859375 324.36395263671875 5302.0517578125 324.5262756347656 5261.80322265625 340.1061706542969 11927.646484375 341.1380920410156 6757.486328125 341.1931457519531 32115.6953125 341.30419921875 6688.8740234375 354.1853942871094 18490.876953125 368.6416931152344 4697.19287109375 371.2846374511719 4544.77685546875 394.9189147949219 4987.912109375 431.2613525390625 5155.9609375 449.150634765625 5657.6806640625 462.9190368652344 10810.25390625 475.02349853515625 9943.7314453125 482.0845642089844 12927.84375 END IONS BEGIN IONS TITLE=CCMSLIB00006677746 PEPMASS=531.014954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677746 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677746 SCANS=593 137.72886657714844 4932.81884765625 154.7451934814453 5882.57177734375 157.48411560058594 5250.51513671875 173.9854278564453 4889.8017578125 175.5963592529297 4922.77783203125 192.30882263183594 7083.0908203125 196.20870971679688 10850.328125 196.22787475585938 5458.9931640625 196.25599670410156 7846.87353515625 196.2994842529297 15066.017578125 196.36148071289062 12106.251953125 196.38299560546875 5881.90966796875 196.4396209716797 13607.201171875 196.5160675048828 7388.19873046875 198.9604034423828 10363.6083984375 199.0430450439453 5799.16650390625 199.7683563232422 10093.451171875 205.74252319335938 6216.7099609375 210.02154541015625 10612.16015625 254.0125732421875 117227.640625 260.3953552246094 7772.2392578125 271.18475341796875 11544.712890625 280.7189025878906 4569.8525390625 281.046875 4643.94580078125 283.8639221191406 18955.341796875 304.2720947265625 6288.80224609375 324.31878662109375 7112.31591796875 324.46875 5783.7685546875 324.6118469238281 6267.83984375 324.6705322265625 5191.41552734375 340.105712890625 13134.3681640625 341.21435546875 31698.248046875 348.99249267578125 7130.45849609375 354.1994934082031 11686.9296875 384.5309753417969 5038.115234375 457.23516845703125 5177.2783203125 475.0240478515625 6580.14794921875 482.1042175292969 13363.8369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677747 PEPMASS=254.012756 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677747 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677747 SCANS=597 55.002559661865234 9179.42578125 55.00808334350586 43554.23828125 55.01237869262695 24584.892578125 55.01509475708008 6259.69970703125 55.018089294433594 23486.1484375 55.02177429199219 13021.2744140625 55.024200439453125 23372.009765625 55.026771545410156 25389.337890625 55.0311393737793 20442.966796875 55.034934997558594 20869.998046875 55.0390625 21193.892578125 55.042266845703125 22430.65625 55.046119689941406 10711.16015625 55.05213165283203 17779.552734375 55.05845260620117 20951.3203125 55.061405181884766 17504.208984375 55.06446838378906 18492.52734375 55.067405700683594 6743.6513671875 55.070438385009766 15947.9814453125 55.07349395751953 15716.1962890625 55.076210021972656 10444.5048828125 55.08308410644531 7424.5087890625 55.0855598449707 12428.8603515625 55.090457916259766 7754.24560546875 55.09211349487305 6628.5126953125 55.09529495239258 9205.5068359375 55.09752655029297 14801.078125 55.10262680053711 8824.7197265625 55.109703063964844 9093.52734375 55.1195068359375 6601.1943359375 55.12655258178711 5588.138671875 55.127498626708984 5676.01953125 55.685359954833984 5626.61572265625 66.54657745361328 4582.93798828125 70.63558197021484 18376.501953125 70.65274047851562 29884.59375 70.65933990478516 11158.81640625 70.66431427001953 8603.4453125 70.67020416259766 8693.4287109375 70.67439270019531 15738.0654296875 70.67874145507812 11138.513671875 70.685302734375 21138.46484375 70.6920166015625 8302.9658203125 70.694580078125 10927.7734375 70.69927215576172 14579.9423828125 70.70559692382812 14228.0703125 70.71583557128906 14626.9990234375 70.72090911865234 8489.4033203125 70.72454071044922 14968.375 70.73143005371094 9519.916015625 70.741943359375 11126.505859375 70.74842834472656 7965.564453125 79.95751953125 277838.375 80.9654312133789 1461364.75 85.2611083984375 4665.53369140625 85.30027770996094 15634.3154296875 86.94371795654297 5170.88037109375 87.08494567871094 5494.40185546875 94.03170776367188 9970.4345703125 94.0370101928711 9074.4755859375 94.05758666992188 18039.912109375 94.07862854003906 13218.119140625 94.08409118652344 11346.849609375 94.09349060058594 9715.8017578125 94.10565185546875 12122.732421875 94.11503601074219 6838.904296875 94.12553405761719 8624.103515625 94.12898254394531 9513.09375 94.1391372680664 6017.091796875 94.14608001708984 7887.5986328125 94.15523529052734 10138.5537109375 94.17225646972656 9510.41015625 94.2249755859375 5438.81005859375 94.22845458984375 4746.744140625 94.27690887451172 5321.89111328125 94.8564682006836 5638.5537109375 115.20980072021484 5463.49609375 126.85437774658203 5744.21435546875 130.0458221435547 10474.0185546875 130.0509796142578 6822.99658203125 130.0663299560547 1627983.625 131.23587036132812 7534.486328125 131.3626708984375 11929.15625 131.371337890625 10518.55078125 131.39186096191406 8514.7392578125 131.40603637695312 11790.33984375 131.42347717285156 6238.16845703125 131.43687438964844 7234.103515625 131.4624481201172 14690.65234375 131.47532653808594 7857.87744140625 131.501220703125 7144.19189453125 131.54417419433594 7931.31884765625 146.06137084960938 28341.21484375 150.5608673095703 5397.767578125 155.62060546875 5645.43017578125 165.70521545410156 5810.4931640625 166.69873046875 6162.248046875 172.04055786132812 94766.2578125 174.05604553222656 74774.328125 192.30813598632812 9929.2294921875 196.22303771972656 12841.61328125 196.26710510253906 10342.15234375 196.29603576660156 10174.408203125 196.35382080078125 11225.23046875 196.39024353027344 15448.5859375 196.42831420898438 8927.5302734375 196.47079467773438 7597.6845703125 196.50428771972656 10361.34765625 196.57037353515625 5860.392578125 198.96893310546875 8060.64013671875 199.77310180664062 16130.8466796875 205.80055236816406 9622.4306640625 209.71524047851562 12074.0791015625 209.7359619140625 6097.93505859375 209.74310302734375 11187.125 209.78204345703125 8663.6474609375 209.78884887695312 16057.822265625 209.80918884277344 9205.4853515625 209.81643676757812 17409.244140625 209.82667541503906 12681.09375 209.8351593017578 16900.255859375 209.86233520507812 23358.728515625 209.87228393554688 17446.09765625 209.88172912597656 19340.87109375 209.89010620117188 30082.251953125 209.9001922607422 18288.6171875 209.9087371826172 25475.93359375 209.91845703125 24894.39453125 209.9271240234375 33001.83203125 209.93641662597656 34568.73828125 209.946044921875 34844.5546875 209.95455932617188 46438.640625 209.96421813964844 42952.2890625 209.9737091064453 45011.60546875 209.98208618164062 61790.359375 209.99169921875 42848.68359375 210.02294921875 8293558.0 210.0560760498047 48406.26171875 210.0657958984375 46149.890625 210.0740203857422 57112.45703125 210.0835723876953 46374.75 210.09295654296875 37322.70703125 210.10218811035156 33954.3359375 210.11093139648438 37106.82421875 210.12051391601562 29576.77734375 210.12982177734375 25544.580078125 210.1387481689453 26971.970703125 210.1478271484375 27176.5390625 210.1580047607422 18383.990234375 210.16598510742188 23723.23828125 210.17616271972656 16084.2080078125 210.18508911132812 17255.603515625 210.19384765625 18697.72265625 210.2133331298828 12292.65234375 210.22128295898438 17975.4375 210.25961303710938 9052.2587890625 210.26744079589844 13781.5185546875 210.3040008544922 13094.45703125 210.90496826171875 11177.0703125 236.00222778320312 1155657.25 236.69537353515625 5612.431640625 260.46771240234375 13993.4892578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677748 PEPMASS=509.032471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677748 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677748 SCANS=601 131.3730926513672 10921.96875 131.4080810546875 7622.78857421875 131.4181365966797 8250.3828125 131.4327850341797 8068.91455078125 131.45608520507812 5244.15283203125 131.46694946289062 9221.390625 131.48202514648438 7249.81640625 131.51126098632812 7288.51708984375 146.9682159423828 5314.55859375 153.9305419921875 5085.83984375 159.25665283203125 5694.29248046875 166.70310974121094 6581.09423828125 176.10739135742188 5192.96630859375 192.28456115722656 10595.369140625 196.23428344726562 8713.8671875 196.2458953857422 9357.0947265625 196.26400756835938 9146.5234375 196.30862426757812 12764.9580078125 196.35568237304688 7869.08544921875 196.37258911132812 7054.5439453125 196.40383911132812 10989.0185546875 196.43260192871094 7192.31689453125 196.48342895507812 8304.10546875 198.8708953857422 5002.99462890625 199.77122497558594 8861.3642578125 205.80628967285156 10382.111328125 214.31204223632812 5008.29443359375 217.49522399902344 6786.05419921875 227.20407104492188 4611.0400390625 252.69781494140625 6658.6494140625 254.01266479492188 91383.3515625 260.47418212890625 7261.1533203125 271.15130615234375 11561.23828125 283.863037109375 22278.44140625 324.4725341796875 5135.30517578125 324.49932861328125 5055.50244140625 340.2084655761719 15022.625 341.1838684082031 8301.5263671875 341.2252197265625 29577.099609375 354.15777587890625 14800.44140625 439.6871032714844 5473.26611328125 463.0653991699219 9947.6513671875 475.0131530761719 11180.5986328125 482.04022216796875 9914.953125 505.65496826171875 5653.0302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677749 PEPMASS=254.012878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677749 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677749 SCANS=589 55.032127380371094 8478.19921875 55.03548049926758 11019.4228515625 55.03871154785156 9427.931640625 55.044090270996094 19479.171875 55.047054290771484 36911.734375 55.050777435302734 11951.7841796875 55.052860260009766 14173.3515625 55.05833435058594 41999.92578125 55.06221008300781 15205.044921875 55.06581115722656 32838.4921875 55.069923400878906 10052.7861328125 55.07314682006836 23296.251953125 55.07625961303711 24429.298828125 55.078941345214844 15358.6650390625 55.08329391479492 26084.177734375 55.08591079711914 20502.396484375 55.08993148803711 19494.486328125 55.09297561645508 7304.74365234375 55.09622573852539 13279.1650390625 55.10059356689453 20222.35546875 55.1063232421875 17280.6640625 55.10897445678711 6723.3291015625 55.112220764160156 15225.4716796875 55.11637496948242 14907.4287109375 55.11827087402344 16800.6640625 55.121063232421875 10718.5517578125 55.12403106689453 9530.927734375 55.12800598144531 10613.28125 55.13013458251953 11942.8017578125 55.13365936279297 6517.59765625 55.1400146484375 8568.921875 55.142364501953125 9250.7734375 55.145263671875 7355.26123046875 55.147518157958984 5274.0068359375 55.15385818481445 8999.3671875 55.1570930480957 7327.99609375 60.967742919921875 5348.7177734375 62.13261795043945 5355.4169921875 65.99044799804688 5083.04296875 66.4627914428711 5335.173828125 70.68775177001953 4467.54931640625 70.68970489501953 4690.24755859375 70.69940185546875 16350.7802734375 70.70457458496094 13277.3603515625 70.71642303466797 28264.4140625 70.72213745117188 9430.83203125 70.72726440429688 17259.005859375 70.72869110107422 17096.076171875 70.73324584960938 9149.9384765625 70.73774719238281 10750.337890625 70.74119567871094 9068.021484375 70.74527740478516 15610.66796875 70.7525863647461 16268.8125 70.76093292236328 12288.7099609375 70.76506805419922 6263.82666015625 70.77178955078125 10942.5224609375 70.77637481689453 8666.943359375 70.78250122070312 12753.9541015625 70.78606414794922 9113.8427734375 70.78881072998047 4794.9775390625 70.79995727539062 12418.1259765625 70.8031005859375 8014.8671875 70.8168716430664 7353.9892578125 73.66471099853516 7927.00830078125 79.17277526855469 6226.36767578125 79.95748901367188 286013.75 80.6094970703125 4999.26953125 80.96540832519531 1405567.25 85.29049682617188 15454.1171875 85.87387084960938 5423.6455078125 88.0910873413086 5178.7119140625 88.4300308227539 6326.95361328125 91.98439025878906 4849.68408203125 94.11846160888672 7591.578125 94.1245346069336 7440.9921875 94.14656066894531 15619.4833984375 94.15098571777344 14959.611328125 94.163330078125 12665.4794921875 94.16936492919922 8673.0517578125 94.18133544921875 11909.2265625 94.1877212524414 7746.59228515625 94.19953155517578 8224.6083984375 94.21210479736328 8111.88623046875 94.21771240234375 7344.107421875 94.2442855834961 9651.98046875 94.27127838134766 10565.6669921875 94.29754638671875 6504.8486328125 94.32310485839844 6506.2685546875 94.89704895019531 6261.1474609375 110.73851013183594 6317.94677734375 130.02359008789062 6332.0732421875 130.02774047851562 7694.970703125 130.03125 6009.318359375 130.0366668701172 8103.8623046875 130.0411834716797 7003.3056640625 130.06629943847656 1623994.5 131.48500061035156 7942.6201171875 131.49203491210938 8323.3046875 131.52003479003906 7410.9814453125 131.52821350097656 8556.390625 131.53907775878906 8003.17333984375 131.55113220214844 7529.9892578125 131.57113647460938 6951.73193359375 131.5853271484375 7025.8203125 131.60220336914062 8313.5341796875 131.61740112304688 6324.017578125 131.6453857421875 7801.5390625 131.74021911621094 4583.91552734375 137.73834228515625 6472.41845703125 146.06155395507812 30447.818359375 166.665771484375 10597.15625 172.04039001464844 85272.0078125 173.53733825683594 8678.2880859375 174.0562744140625 72580.6796875 191.07986450195312 5494.64892578125 192.2846221923828 11421.2431640625 196.39698791503906 8781.66796875 196.41310119628906 10686.4892578125 196.45350646972656 7789.9951171875 196.47488403320312 14620.083984375 196.49044799804688 12733.94140625 196.5345916748047 7279.84521484375 196.55416870117188 10245.0400390625 196.57608032226562 10922.26171875 196.63548278808594 11049.4501953125 196.65780639648438 7213.6015625 196.73394775390625 7702.40625 199.77401733398438 12094.9892578125 209.70877075195312 6005.1806640625 209.7153778076172 11789.82421875 209.74398803710938 9278.7197265625 209.7522735595703 10327.388671875 209.76287841796875 11352.2978515625 209.77064514160156 12821.5498046875 209.7799072265625 13695.35546875 209.82713317871094 11551.4912109375 209.8348846435547 19126.134765625 209.85520935058594 13219.0166015625 209.86228942871094 24514.703125 209.8733673095703 15243.2646484375 209.88075256347656 27695.93359375 209.890869140625 18776.236328125 209.89996337890625 21582.59765625 209.90890502929688 25793.123046875 209.91773986816406 33009.65234375 209.9279327392578 26194.859375 209.9363555908203 35909.47265625 209.9457550048828 41397.8203125 209.9552001953125 37023.26953125 209.9636688232422 52467.875 209.9734344482422 48492.15234375 209.982666015625 49509.9296875 209.99119567871094 51188.3984375 210.02291870117188 8253970.0 210.0561981201172 43223.6328125 210.0651397705078 55094.69140625 210.07423400878906 53760.63671875 210.0844268798828 41100.46484375 210.09234619140625 49617.37109375 210.1020050048828 34770.3046875 210.11146545410156 30092.3125 210.1200408935547 35944.421875 210.1300506591797 23961.861328125 210.1387939453125 25181.177734375 210.14797973632812 24553.884765625 210.15725708007812 21999.533203125 210.16665649414062 19406.072265625 210.1753692626953 21262.20703125 210.18606567382812 13502.845703125 210.19361877441406 20933.90625 210.21307373046875 12670.98046875 210.2213592529297 16797.017578125 210.2315216064453 11453.9365234375 210.239990234375 13741.7080078125 227.55747985839844 5850.640625 236.00216674804688 1164860.375 236.85009765625 7368.52099609375 260.4136962890625 9473.7783203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677750 PEPMASS=509.032867 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677750 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677750 SCANS=591 131.46923828125 7041.0791015625 131.47891235351562 5711.5419921875 131.48971557617188 9699.1298828125 131.50003051757812 6195.62939453125 131.51112365722656 10224.96484375 131.54713439941406 7573.9453125 131.55606079101562 6628.50634765625 131.56687927246094 5787.205078125 131.58030700683594 7877.07080078125 131.61378479003906 7950.888671875 131.6246337890625 4900.7373046875 131.6595916748047 4309.36474609375 146.14273071289062 5120.61376953125 174.442138671875 5195.87841796875 174.9713592529297 5237.373046875 177.70828247070312 6121.55322265625 192.2998046875 9372.6826171875 196.41835021972656 7671.705078125 196.44969177246094 15728.8125 196.5023193359375 13672.6728515625 196.52090454101562 7666.56494140625 196.5626983642578 11522.83984375 196.64637756347656 8746.3974609375 196.68856811523438 7311.8818359375 198.96987915039062 8334.5625 199.77598571777344 13240.1142578125 205.7378387451172 8186.130859375 217.4860382080078 4917.80712890625 230.35964965820312 5171.12890625 254.01263427734375 473112.84375 271.1761169433594 11844.6103515625 283.86187744140625 21122.330078125 291.6708068847656 5134.392578125 324.814208984375 9867.623046875 324.96197509765625 5455.47607421875 340.09490966796875 8235.5029296875 340.1297607421875 8739.03125 341.14715576171875 9092.5751953125 341.1947021484375 32813.53515625 341.2441711425781 7703.66259765625 354.19012451171875 13087.3828125 365.9930114746094 5404.09423828125 462.9620056152344 11163.783203125 482.0926208496094 12022.6591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677751 PEPMASS=254.013412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677751 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677751 SCANS=613 55.48900604248047 17570.251953125 55.49506378173828 16254.76953125 55.498226165771484 32937.83984375 55.501434326171875 44332.40234375 55.50694274902344 25625.3359375 55.51035690307617 30950.6875 55.51549530029297 52174.921875 55.51886749267578 36068.2578125 55.52251052856445 31213.365234375 55.52488708496094 48956.875 55.527984619140625 22749.107421875 55.53056335449219 28548.01953125 55.53327941894531 27438.1640625 55.5383415222168 21281.970703125 55.540828704833984 25335.330078125 55.543827056884766 25577.947265625 55.54880142211914 48046.26171875 55.55411911010742 14865.36328125 55.56053161621094 42197.890625 55.56687927246094 15942.9931640625 55.57255554199219 29497.013671875 55.57664489746094 19318.041015625 55.57929611206055 17718.580078125 55.581748962402344 9939.892578125 55.58485794067383 20272.611328125 55.588809967041016 17280.072265625 55.59124755859375 17972.7265625 55.5944709777832 10290.0234375 55.596866607666016 8623.9462890625 55.60086441040039 12266.287109375 55.60328674316406 16466.037109375 55.60675811767578 12378.2392578125 55.61275100708008 11143.451171875 70.43827056884766 8119.89404296875 71.27759552001953 12374.1767578125 71.28251647949219 18045.841796875 71.28573608398438 24218.900390625 71.29430389404297 16066.7529296875 71.29979705810547 18779.248046875 71.30369567871094 47085.4921875 71.30996704101562 17137.734375 71.31735229492188 30635.0703125 71.32171630859375 18692.234375 71.32556915283203 14318.0419921875 71.3355484008789 25991.5703125 71.34107971191406 17718.916015625 71.35189819335938 30610.76171875 71.35633087158203 12780.7822265625 71.36956787109375 19302.677734375 71.3725814819336 23595.4765625 71.38553619384766 12821.90625 71.39204406738281 13273.841796875 71.40673828125 12439.150390625 71.42654418945312 12102.353515625 79.95765686035156 443679.03125 80.96015167236328 14424.6435546875 80.96560668945312 2286435.75 85.19802856445312 33000.67578125 85.93287658691406 8932.439453125 94.8982925415039 10441.794921875 94.91752624511719 12906.4326171875 94.92523193359375 31267.294921875 94.93860626220703 12182.341796875 94.94715118408203 24529.44140625 94.96542358398438 10327.0400390625 94.97118377685547 17361.142578125 94.98397064208984 12869.8974609375 95.00301361083984 15848.2412109375 95.03057098388672 15238.4814453125 95.05766296386719 12050.3876953125 95.75167846679688 11928.861328125 117.23715209960938 9499.3671875 128.0511016845703 12981.6337890625 130.033447265625 7859.95751953125 130.0377197265625 7081.103515625 130.06663513183594 2382362.25 130.0782470703125 9003.7265625 130.0864715576172 11913.8310546875 132.53720092773438 9541.6435546875 132.56968688964844 18897.810546875 132.57896423339844 18194.201171875 132.62326049804688 12660.4287109375 132.6419219970703 13189.93359375 132.6522674560547 14846.9033203125 132.70068359375 11036.220703125 137.7933807373047 7746.93994140625 146.0615997314453 44141.8359375 166.6226043701172 11413.2568359375 172.0408172607422 129650.5859375 174.05653381347656 94197.7578125 176.56712341308594 8717.501953125 190.34384155273438 8702.9365234375 190.5028839111328 8410.1484375 192.3334197998047 8739.58984375 192.376220703125 8834.9189453125 193.33648681640625 7842.22119140625 198.0294647216797 27221.626953125 198.06680297851562 19540.5 198.11373901367188 24089.927734375 198.1419677734375 14136.2939453125 198.19163513183594 22285.912109375 198.23031616210938 15099.0205078125 198.2513885498047 10401.98828125 198.2725067138672 14735.9150390625 198.7400665283203 13698.7041015625 199.5277557373047 15845.3115234375 205.7057647705078 11256.9326171875 209.89996337890625 35124.37109375 209.90867614746094 43294.28515625 209.91819763183594 43332.08984375 209.92733764648438 47440.58203125 209.936279296875 58748.8046875 209.94583129882812 56324.50390625 209.95474243164062 68874.3203125 209.9643096923828 65936.265625 209.97315979003906 86959.53125 209.98228454589844 99063.625 209.991943359375 70853.25 210.00131225585938 76600.3671875 210.0233917236328 12855929.0 210.05618286132812 84872.8671875 210.0653076171875 69083.421875 210.0743865966797 77776.0859375 210.0835418701172 74814.890625 210.09288024902344 64158.9296875 210.1019287109375 62935.4609375 210.12062072753906 44141.53125 210.12954711914062 46775.203125 210.24066162109375 19114.07421875 210.24911499023438 25357.5078125 210.75802612304688 10822.1533203125 210.76437377929688 8089.97607421875 236.00270080566406 1776790.625 260.3477478027344 11749.916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677752 PEPMASS=509.033936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677752 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677752 SCANS=614 131.2506561279297 6829.2451171875 132.56558227539062 12110.01171875 132.57521057128906 7761.1064453125 132.60873413085938 9662.365234375 132.61549377441406 8023.66064453125 132.66941833496094 5337.70068359375 132.67718505859375 6099.41552734375 132.70184326171875 7402.5537109375 132.71214294433594 7458.525390625 137.1336212158203 4620.67333984375 166.6151885986328 8107.76123046875 168.64126586914062 4820.41064453125 171.19920349121094 5101.57373046875 173.57994079589844 5706.8916015625 180.66534423828125 5162.87646484375 186.27606201171875 5318.57568359375 191.0770721435547 12729.5478515625 191.0900115966797 14497.443359375 191.10153198242188 19450.087890625 191.11204528808594 21430.1484375 191.12916564941406 18710.001953125 191.1513214111328 7023.81201171875 192.33135986328125 8107.8525390625 198.0098114013672 6464.3349609375 198.0361328125 5895.29248046875 198.05638122558594 7437.62939453125 198.08584594726562 12180.5009765625 198.09902954101562 8205.193359375 198.14898681640625 9638.572265625 198.16650390625 7266.64013671875 198.19821166992188 12143.3388671875 198.22447204589844 7286.416015625 198.24563598632812 9107.865234375 198.3009033203125 8618.029296875 198.3807830810547 7438.3291015625 198.45335388183594 6716.716796875 199.53057861328125 10061.6181640625 205.69569396972656 5325.2958984375 209.2247314453125 4887.775390625 210.02554321289062 9395.65625 233.96798706054688 5877.11767578125 238.35986328125 4944.49169921875 254.01318359375 606987.75 260.33856201171875 8558.4404296875 271.21954345703125 12431.60546875 271.2525939941406 4606.68701171875 278.7489013671875 5806.3134765625 280.8757629394531 5635.494140625 281.113037109375 4639.2646484375 281.1337585449219 6865.919921875 283.8632507324219 15925.6376953125 295.163330078125 5973.43359375 327.54443359375 5948.98046875 327.5941162109375 8345.443359375 327.8273010253906 7767.2236328125 340.0364990234375 12736.4384765625 340.6786193847656 5972.1025390625 340.7811584472656 34716.29296875 347.34991455078125 5065.71337890625 354.2445068359375 15377.0419921875 366.2492370605469 6100.40625 404.4265441894531 5548.67724609375 415.55670166015625 5683.49560546875 438.6797790527344 6066.17529296875 444.4911804199219 4427.17822265625 462.8263244628906 9116.75390625 482.1672668457031 11143.244140625 498.85479736328125 5207.17041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677753 PEPMASS=531.016357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677753 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677753 SCANS=622 136.04757690429688 5812.5703125 137.69943237304688 6919.78369140625 149.89260864257812 4571.55859375 153.37509155273438 5411.08447265625 153.3898162841797 5279.865234375 166.61654663085938 7246.1318359375 191.0784454345703 13583.0029296875 191.09432983398438 17088.818359375 191.1102294921875 20825.77734375 191.1205596923828 19447.013671875 191.13980102539062 10538.3115234375 191.1510467529297 6565.26904296875 192.30831909179688 5142.1494140625 198.02137756347656 7298.02880859375 198.04469299316406 15231.6435546875 198.07432556152344 8631.607421875 198.11607360839844 8384.5263671875 198.13645935058594 10559.283203125 198.15536499023438 7554.36865234375 198.1748504638672 6109.59326171875 198.2061004638672 12936.2890625 198.2874298095703 12843.45703125 198.30633544921875 7063.97314453125 198.447509765625 5039.46826171875 198.74014282226562 7793.29541015625 199.5294952392578 11250.8779296875 205.69972229003906 8181.62109375 210.0232696533203 9735.8173828125 215.67689514160156 4822.107421875 254.0131378173828 193085.859375 260.33709716796875 9141.3447265625 271.1886291503906 8904.5146484375 277.7811584472656 4899.865234375 280.45721435546875 6604.5810546875 283.8638916015625 16878.095703125 289.2165832519531 4415.76708984375 327.52618408203125 9056.1220703125 327.6557922363281 6588.27685546875 340.0323486328125 12827.3330078125 340.70489501953125 5661.9404296875 340.7543640136719 34693.828125 349.0081787109375 7454.03564453125 354.22015380859375 11946.173828125 424.6957702636719 5371.720703125 462.8212890625 9821.310546875 475.0458984375 10117.3701171875 482.12060546875 9415.169921875 525.558837890625 5235.138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677754 PEPMASS=254.013092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677754 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677754 SCANS=615 55.55617141723633 12262.919921875 55.55940246582031 12699.560546875 55.56553268432617 13552.9365234375 55.57069396972656 35458.86328125 55.576171875 13305.4775390625 55.582279205322266 65610.3125 55.58502197265625 21697.84765625 55.587764739990234 22107.673828125 55.59134292602539 27002.0234375 55.59503936767578 38849.8046875 55.597572326660156 40801.69140625 55.60114288330078 32896.8203125 55.604164123535156 19640.904296875 55.6112174987793 26029.16015625 55.615657806396484 26448.435546875 55.62148666381836 23060.798828125 55.62459945678711 24489.3828125 55.626983642578125 14942.95703125 55.629920959472656 17594.08984375 55.633827209472656 12435.857421875 55.63724136352539 19553.798828125 55.641963958740234 22149.09765625 55.644935607910156 11292.0009765625 55.64980697631836 19052.884765625 55.65431213378906 19643.984375 55.662052154541016 14999.0556640625 55.6655158996582 11851.234375 55.666297912597656 11485.7119140625 55.673831939697266 12901.521484375 55.67862319946289 8680.8984375 55.6984977722168 8295.1845703125 66.31796264648438 7979.45068359375 70.70980072021484 8222.8369140625 71.37195587158203 17253.423828125 71.38926696777344 34031.19921875 71.39225769042969 29194.779296875 71.40185546875 21195.8125 71.40715026855469 27723.896484375 71.41200256347656 17930.982421875 71.41705322265625 18120.931640625 71.42045593261719 12536.26171875 71.4272689819336 21320.9765625 71.43022155761719 11789.5517578125 71.43699645996094 13274.4140625 71.44654846191406 16225.7021484375 71.45258331298828 11630.1494140625 71.45848846435547 16172.162109375 71.46428680419922 11295.7578125 71.46971130371094 15542.265625 71.47579193115234 14935.7763671875 71.48709869384766 12521.6943359375 72.40018463134766 7020.45849609375 79.95770263671875 399885.71875 80.96563720703125 2122186.75 85.18489074707031 10182.0244140625 85.19156646728516 23363.10546875 85.19640350341797 11431.5791015625 86.02019500732422 8561.0166015625 86.06556701660156 9915.1171875 95.01533508300781 9464.3408203125 95.02055358886719 8834.6279296875 95.04032897949219 18868.439453125 95.04389190673828 21194.943359375 95.05838775634766 16953.208984375 95.06649780273438 12328.974609375 95.0750503540039 12452.4189453125 95.09856414794922 13973.955078125 95.11103820800781 9115.4697265625 95.12680053710938 15253.822265625 95.13674926757812 15308.607421875 95.16338348388672 10797.123046875 95.1826171875 7855.46923828125 95.18989562988281 8293.01171875 97.77095031738281 7379.66748046875 114.50745391845703 7780.86376953125 117.88949584960938 7743.88427734375 121.54132080078125 7292.59228515625 130.04193115234375 11634.078125 130.0666961669922 2237254.0 130.1087188720703 12196.8046875 132.69036865234375 8089.7275390625 132.6963348388672 7707.1298828125 132.73377990722656 16464.646484375 132.74977111816406 12869.19921875 132.77798461914062 13611.6865234375 132.8089599609375 9872.5947265625 132.8300323486328 15774.2998046875 132.87692260742188 12372.564453125 135.25302124023438 7901.71826171875 137.6945343017578 7778.912109375 146.06149291992188 38727.73828125 146.60284423828125 7510.42041015625 156.1807403564453 6635.67431640625 161.81121826171875 6649.9091796875 166.61312866210938 8421.6884765625 172.04092407226562 136688.40625 173.58522033691406 7759.67333984375 174.0566864013672 87719.296875 192.3106689453125 13275.7626953125 198.2628631591797 16088.794921875 198.28457641601562 18993.19921875 198.31546020507812 12554.115234375 198.34121704101562 23336.37109375 198.36985778808594 14235.029296875 198.44248962402344 18655.2734375 198.4842071533203 14477.775390625 198.52291870117188 15186.7412109375 198.71934509277344 11377.9736328125 199.511962890625 19572.5625 205.6942901611328 11286.255859375 209.1432342529297 7733.7763671875 209.80740356445312 26639.5234375 209.81753540039062 14450.91796875 209.82579040527344 26722.404296875 209.92762756347656 38680.46484375 209.93641662597656 54736.71484375 209.94557189941406 53952.14453125 209.9548797607422 61785.58203125 209.9639892578125 69688.6875 209.9735107421875 66111.46875 209.98226928710938 87596.921875 209.99172973632812 71730.5 210.00267028808594 49180.88671875 210.02346801757812 11845743.0 210.05616760253906 65565.5625 210.06533813476562 75150.09375 210.07443237304688 76959.0390625 210.08346557617188 70425.2421875 210.09292602539062 58042.4609375 210.10198974609375 55325.6953125 210.11143493652344 47362.46484375 210.1202392578125 50949.48828125 210.13905334472656 35367.32421875 210.1478729248047 44281.3203125 210.90626525878906 9033.857421875 236.0027618408203 1609769.5 255.0170440673828 20122.470703125 260.3326110839844 11356.7998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677755 PEPMASS=509.033203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677755 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677755 SCANS=616 132.7058868408203 8126.23583984375 132.7196502685547 6677.22802734375 132.7425537109375 10139.8798828125 132.7864227294922 10441.181640625 132.80712890625 9148.1845703125 132.83546447753906 8477.7685546875 132.84463500976562 7419.52294921875 132.9263153076172 7154.7109375 139.2520294189453 5413.150390625 155.80992126464844 4471.41259765625 166.61167907714844 8466.4912109375 191.0697784423828 7557.34375 191.10499572753906 21989.90625 191.12461853027344 18990.0625 191.1433563232422 12282.3388671875 192.31417846679688 7648.095703125 192.32418823242188 6581.03564453125 198.2330780029297 7671.984375 198.25457763671875 10220.578125 198.2906951904297 14006.93359375 198.33636474609375 14854.5595703125 198.39598083496094 13451.2197265625 198.41656494140625 6577.21435546875 198.44976806640625 13544.05078125 198.47703552246094 7444.88623046875 198.53086853027344 12339.9921875 198.54644775390625 4419.17578125 198.61317443847656 6870.8935546875 198.723388671875 8041.419921875 199.51405334472656 12011.6015625 205.69007873535156 7935.44287109375 210.0232391357422 14937.4248046875 218.93760681152344 4981.4169921875 238.6804656982422 5609.826171875 254.01316833496094 832029.6875 256.13848876953125 5185.62060546875 259.76416015625 5379.6005859375 260.3304748535156 9889.1943359375 271.1920471191406 7733.10107421875 271.21221923828125 7078.6015625 280.8177795410156 5805.47998046875 281.2233581542969 5304.06005859375 283.45465087890625 5447.89013671875 283.86077880859375 18167.423828125 327.7003173828125 5034.646484375 327.8451843261719 7938.68505859375 327.99224853515625 5983.8857421875 328.0921325683594 5359.95703125 340.023193359375 14527.20703125 340.77349853515625 26116.416015625 354.2129821777344 14533.3935546875 384.62298583984375 5610.787109375 400.6468811035156 5780.025390625 415.9305419921875 5022.72998046875 433.0027160644531 5655.85791015625 462.8105773925781 8120.82861328125 470.95440673828125 5543.4501953125 482.1186218261719 8090.2978515625 482.4852294921875 5910.033203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677756 PEPMASS=531.016174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677756 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677756 SCANS=631 161.41880798339844 4881.31396484375 165.62432861328125 4757.265625 166.60169982910156 7791.57080078125 192.3355712890625 7636.10302734375 198.284912109375 8822.7314453125 198.3130645751953 12507.6484375 198.400146484375 15397.578125 198.41860961914062 6483.74951171875 198.44715881347656 4566.19140625 198.46804809570312 14876.0595703125 198.55116271972656 10444.2822265625 198.62648010253906 8244.6201171875 198.6500701904297 7568.8984375 198.7222137451172 8947.5771484375 199.5116729736328 13715.9501953125 201.73585510253906 5786.59619140625 205.68031311035156 7600.0673828125 238.57687377929688 5109.02197265625 254.0131378173828 38714.40625 260.3163757324219 11756.6103515625 271.2273254394531 13605.0400390625 282.1869812011719 4937.0888671875 283.8638916015625 19309.630859375 286.3232421875 5066.40185546875 327.7904968261719 6768.04833984375 327.9639892578125 10622.9638671875 328.0821838378906 5284.33935546875 335.982421875 5126.0849609375 340.00433349609375 13877.4775390625 340.79071044921875 36814.96875 340.8379211425781 7436.55419921875 354.2519226074219 13750.029296875 355.7350158691406 6353.28662109375 462.77899169921875 8695.0009765625 478.4475402832031 6015.904296875 482.1813049316406 11899.8349609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677757 PEPMASS=254.013474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677757 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677757 SCANS=619 55.609928131103516 9599.6962890625 55.630149841308594 11426.55078125 55.63899230957031 9121.6669921875 55.6419792175293 21399.99609375 55.64591979980469 32716.99609375 55.64851760864258 28516.162109375 55.651344299316406 13979.0078125 55.65373992919922 33344.0390625 55.65804672241211 38086.625 55.66070556640625 37345.984375 55.666011810302734 31740.1171875 55.6694221496582 35989.67578125 55.67289352416992 15397.7822265625 55.67465591430664 15024.7705078125 55.677005767822266 11577.689453125 55.67972946166992 35327.265625 55.682193756103516 46302.52734375 55.685935974121094 17299.974609375 55.68852996826172 16442.50390625 55.69149398803711 16740.416015625 55.69716262817383 28925.56640625 55.70375442504883 35037.11328125 55.709083557128906 18659.333984375 55.71589660644531 22088.361328125 55.72298049926758 23468.041015625 55.7261962890625 19926.076171875 55.735206604003906 19377.673828125 55.73796844482422 14943.90625 55.74217224121094 8830.3642578125 55.746822357177734 18335.64453125 55.75078582763672 11315.9755859375 55.7591438293457 10876.341796875 55.771514892578125 10493.4853515625 61.3265495300293 7138.42919921875 71.46146392822266 9078.3173828125 71.47034454345703 15703.2021484375 71.47480773925781 13683.2451171875 71.48202514648438 17234.04296875 71.48841094970703 29267.451171875 71.49137115478516 22670.822265625 71.49877166748047 19927.521484375 71.5018310546875 13115.158203125 71.51236724853516 14685.1181640625 71.51565551757812 19882.095703125 71.5232162475586 18396.560546875 71.53080749511719 8999.7978515625 71.53462982177734 18239.4609375 71.54210662841797 10929.181640625 71.54842376708984 12052.7861328125 71.55218505859375 19329.583984375 71.56209564208984 17445.404296875 71.56959533691406 14278.5546875 71.57968139648438 15847.169921875 71.59722900390625 12752.95703125 71.6153564453125 7720.376953125 76.03848266601562 7463.25927734375 79.95763397216797 393227.96875 80.96558380126953 2045915.5 85.19693756103516 23576.6015625 85.2096176147461 8041.05859375 95.14217376708984 8000.8603515625 95.14804077148438 8727.423828125 95.16056060791016 11177.720703125 95.1691665649414 18259.568359375 95.17562103271484 20445.314453125 95.18648529052734 13235.1953125 95.1910629272461 12222.96484375 95.19966888427734 10191.26953125 95.2055892944336 14445.7587890625 95.2233657836914 16515.138671875 95.2337417602539 14041.9736328125 95.24169158935547 9374.4208984375 95.24922943115234 9573.5185546875 95.26226043701172 10277.01171875 95.27143859863281 12717.2265625 95.28425598144531 8909.744140625 95.2997817993164 10423.9775390625 95.3392562866211 7810.74072265625 95.35295104980469 8382.953125 95.40786743164062 7699.31591796875 102.71662902832031 10778.8916015625 113.29362487792969 7899.65185546875 118.52413177490234 7414.76318359375 122.25508880615234 6527.13916015625 130.0238494873047 7672.78955078125 130.0298614501953 8771.9111328125 130.0666046142578 2234635.75 130.0855255126953 8676.5400390625 130.0906219482422 10439.7890625 130.09640502929688 8531.982421875 132.91677856445312 10459.6787109375 132.92813110351562 9585.94140625 132.94485473632812 12718.9072265625 132.9604949951172 13733.2822265625 132.99755859375 13961.025390625 133.01568603515625 14656.0615234375 133.03509521484375 12455.0341796875 133.07925415039062 9152.0908203125 133.1227264404297 7900.24267578125 146.06166076660156 36167.3125 150.3125762939453 7478.70458984375 172.0407257080078 132008.9375 174.0566864013672 76104.5546875 192.34507751464844 13543.2353515625 198.52330017089844 7545.27490234375 198.5457000732422 13766.158203125 198.56410217285156 10779.0283203125 198.59461975097656 10084.5830078125 198.60989379882812 14611.2421875 198.63241577148438 11669.5498046875 198.6726531982422 17164.849609375 198.70828247070312 21049.521484375 198.72703552246094 22206.640625 198.74710083007812 9644.3408203125 198.80712890625 22691.42578125 198.88999938964844 11395.5244140625 198.9720001220703 10419.1044921875 199.50045776367188 20355.53125 200.42910766601562 7582.61279296875 205.69422912597656 9756.7646484375 209.75347900390625 11673.5517578125 209.7621307373047 23073.400390625 209.77928161621094 22112.330078125 209.92738342285156 41575.5703125 209.9364013671875 53082.296875 209.94569396972656 50014.703125 209.95484924316406 57080.26953125 209.96441650390625 57537.4765625 209.9729766845703 89296.9453125 209.9827423095703 58011.28125 209.9913330078125 66263.453125 210.02333068847656 11251914.0 210.05612182617188 63478.015625 210.0650177001953 91952.515625 210.07467651367188 59795.14453125 210.08358764648438 67522.984375 210.0926971435547 57808.93359375 210.1113739013672 44821.41015625 210.1204833984375 40926.11328125 210.12945556640625 44102.046875 210.13912963867188 35310.81640625 210.1479949951172 31587.0 210.24061584472656 16212.251953125 210.24916076660156 21966.310546875 210.3157196044922 8878.96484375 210.32249450683594 16449.689453125 236.0026092529297 1556007.5 255.01637268066406 12145.3203125 260.3270263671875 9967.6767578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677758 PEPMASS=509.034119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677758 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677758 SCANS=620 132.92800903320312 10824.009765625 132.93682861328125 7910.09423828125 132.95518493652344 9468.8173828125 132.97036743164062 8375.33984375 132.98635864257812 8603.0810546875 133.01068115234375 7506.1650390625 133.0223846435547 4495.33349609375 133.05935668945312 5692.150390625 133.06655883789062 4233.97314453125 133.10447692871094 4697.54736328125 151.98902893066406 4752.0576171875 159.0552978515625 4425.61328125 166.61402893066406 7900.2294921875 175.45803833007812 4684.26953125 191.08535766601562 16396.525390625 191.10321044921875 21211.392578125 191.1273651123047 21412.02734375 191.14382934570312 13246.2841796875 192.32562255859375 7177.64013671875 198.56871032714844 13726.3681640625 198.6046600341797 8105.95361328125 198.65025329589844 8357.9560546875 198.67799377441406 5880.80517578125 198.7086181640625 12284.2451171875 198.72413635253906 8042.24365234375 198.7405548095703 7035.4794921875 198.7891845703125 10013.294921875 198.8850555419922 6984.18017578125 199.50131225585938 12554.66015625 200.1779022216797 5073.22314453125 205.6973419189453 8010.47021484375 209.7382049560547 4890.9501953125 210.0245361328125 14049.201171875 214.2888641357422 6128.7685546875 248.3585662841797 4591.18603515625 254.01319885253906 740065.8125 260.3350524902344 10147.6484375 271.20953369140625 13583.1806640625 273.6086730957031 7433.931640625 279.8420715332031 5978.11328125 280.7264099121094 5645.6591796875 280.74481201171875 4568.53759765625 283.864501953125 15823.86328125 305.3222351074219 4931.7021484375 328.38427734375 9085.677734375 328.5340576171875 5466.7353515625 340.0318603515625 14644.595703125 340.7997131347656 35796.56640625 354.23284912109375 17344.416015625 384.6603698730469 4850.7109375 384.6792907714844 4932.7041015625 462.81207275390625 8402.626953125 482.1525573730469 15178.685546875 488.9868469238281 4584.75537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677759 PEPMASS=531.015747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetic_acid_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_3_acetic_acid_2_sulfonate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=O=C(O)CC2/C(S(=O)(=O)O)=N\c1ccccc12 INCHI=InChI=1S/C10H9NO5S/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)17(14,15)16/h1-4,7H,5H2,(H,12,13)(H,14,15,16) INCHIAUX=QDYWROGINJISOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677759 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677759 SCANS=628 149.3463897705078 5602.7216796875 166.6075439453125 5236.34326171875 171.00755310058594 6567.22900390625 175.38168334960938 4278.77783203125 181.17391967773438 4805.20361328125 191.02999877929688 7232.41943359375 191.06378173828125 6115.53759765625 191.0828399658203 13932.7236328125 191.0989227294922 18674.48828125 191.1160125732422 20846.451171875 191.1371612548828 13962.958984375 192.34825134277344 6937.5673828125 194.15057373046875 5044.765625 198.5718536376953 7104.44482421875 198.597412109375 7990.498046875 198.61553955078125 11533.0439453125 198.65316772460938 10009.4951171875 198.67233276367188 12755.076171875 198.7061767578125 18207.5 198.7727813720703 15963.7060546875 198.79420471191406 9433.255859375 198.8083953857422 7881.82373046875 198.8504180908203 8293.5009765625 198.87538146972656 7531.41845703125 198.93251037597656 6562.93701171875 199.50094604492188 13513.89453125 205.68821716308594 8805.5205078125 210.00189208984375 6579.1455078125 210.0235595703125 8526.8515625 254.0129852294922 163034.75 260.32501220703125 10882.4736328125 271.2403869628906 11623.3974609375 277.58978271484375 5786.2529296875 280.1367492675781 6112.29248046875 280.4934387207031 5277.3046875 280.6430358886719 6005.01513671875 283.8649597167969 15831.7724609375 328.38189697265625 7237.9384765625 328.4626770019531 5851.0908203125 328.56451416015625 5402.59228515625 328.69647216796875 5289.81201171875 340.0146179199219 11101.650390625 340.5847473144531 5990.2314453125 340.7763671875 35265.85546875 354.2718200683594 13927.75 462.79779052734375 6934.6005859375 475.0237121582031 9884.861328125 482.2080383300781 11383.3125 END IONS BEGIN IONS TITLE=CCMSLIB00006677760 PEPMASS=245.093262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677760 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677760 SCANS=771 55.081939697265625 19226.48828125 55.08555603027344 31585.669921875 55.09025573730469 21267.20703125 55.093780517578125 44282.58984375 55.09722900390625 62525.21875 55.09947967529297 37241.66015625 55.10203552246094 49254.703125 55.10499572753906 40609.91796875 55.11030960083008 76161.578125 55.11354446411133 52050.56640625 55.11991882324219 79384.7578125 55.122642517089844 40353.59765625 55.124141693115234 38829.65625 55.12792205810547 34534.76953125 55.13258361816406 28299.767578125 55.135353088378906 23008.162109375 55.138343811035156 27320.185546875 55.14366912841797 53847.95703125 55.148014068603516 33614.69140625 55.150657653808594 9908.86328125 55.15531921386719 53452.34375 55.16025161743164 17129.884765625 55.16521072387695 33189.56640625 55.16809844970703 34820.984375 55.17708969116211 26654.0234375 55.180274963378906 36985.25 55.186187744140625 18021.498046875 55.188987731933594 19029.126953125 55.19218063354492 18705.21484375 55.194374084472656 15875.6376953125 55.20087432861328 18144.255859375 55.212364196777344 13621.5546875 69.73760223388672 10523.8544921875 70.74636840820312 15503.3173828125 70.75833129882812 16840.560546875 70.7637710571289 30597.83984375 70.76776885986328 26915.109375 70.77538299560547 30100.005859375 70.78362274169922 59983.85546875 70.78874969482422 20596.234375 70.79138946533203 19463.017578125 70.79698944091797 48482.20703125 70.80094146728516 23407.20703125 70.81451416015625 30880.1875 70.81980895996094 19041.650390625 70.82380676269531 17413.2265625 70.831787109375 38773.421875 70.8427734375 24525.994140625 70.84927368164062 31365.728515625 70.8598861694336 20380.97265625 70.86324310302734 15458.19921875 70.86695861816406 17045.9609375 70.87628936767578 15252.3349609375 75.32081604003906 11296.2880859375 78.49227905273438 10549.0 83.43441772460938 9949.40625 85.29228210449219 20566.869140625 85.30052185058594 25675.9453125 85.31411743164062 15465.4091796875 86.97706604003906 13850.017578125 87.80262756347656 15381.1796875 87.947265625 29094.017578125 87.9521713256836 23956.103515625 87.96482849121094 26510.25 87.96713256835938 18146.251953125 87.96994018554688 17363.279296875 87.97274017333984 17775.51953125 87.97466278076172 28546.57421875 87.9776840209961 18993.115234375 87.9797134399414 24624.037109375 87.98274993896484 20845.3203125 87.98482513427734 28338.849609375 87.98717498779297 32660.0625 87.99002075195312 23184.154296875 87.99269104003906 25875.302734375 87.99466705322266 36951.90625 87.99761199951172 29829.41796875 87.99966430664062 42910.7265625 88.00269317626953 30907.375 88.00482940673828 38977.2109375 88.00718688964844 52972.42578125 88.00990295410156 46338.83984375 88.01271057128906 39791.92578125 88.01467895507812 62239.76171875 88.01741027832031 57668.68359375 88.0196762084961 78169.4609375 88.02464294433594 94634.0078125 88.02737426757812 90541.4765625 88.02970886230469 100023.4140625 88.03215789794922 83760.5703125 88.04061126708984 15772070.0 88.0498046875 97085.5859375 88.05226135253906 93513.078125 88.05465698242188 93353.6953125 88.05757141113281 66589.7890625 88.05953979492188 88493.6015625 88.0622787475586 61306.31640625 88.06481170654297 54081.16796875 88.067138671875 58228.6953125 88.06979370117188 49838.59765625 88.07206726074219 54885.92578125 88.07486724853516 35327.4375 88.07740783691406 33254.6328125 88.07953643798828 45491.09375 88.08238983154297 29363.240234375 88.08479309082031 31826.4375 88.08709716796875 35436.6171875 88.08970642089844 28244.759765625 88.09236907958984 23497.240234375 88.09459686279297 28543.51171875 88.09717559814453 25075.984375 88.099853515625 19813.626953125 88.10212707519531 23041.72265625 88.1093978881836 32302.294921875 88.11531066894531 15264.9501953125 88.11705780029297 27351.34765625 88.12207794189453 16582.5390625 88.13263702392578 11873.83984375 88.1345443725586 20275.685546875 89.59764099121094 10005.451171875 94.20891571044922 24039.53125 94.22021484375 18841.75 94.225830078125 14942.505859375 94.23485565185547 42452.6328125 94.24751281738281 22540.6796875 94.25430297851562 29658.279296875 94.26982879638672 17863.365234375 94.27989959716797 20061.1796875 94.28888702392578 16662.3828125 94.30706024169922 27419.76171875 94.31477355957031 15064.439453125 94.33447265625 29228.7890625 94.34993743896484 13952.76171875 95.8857192993164 9122.9814453125 113.67105102539062 11869.8134765625 128.05078125 287503.875 129.0144805908203 13234.0244140625 129.69676208496094 10084.4541015625 131.2245330810547 13988.7158203125 131.60784912109375 28681.21484375 131.6212615966797 14934.693359375 131.6287078857422 20819.7265625 131.66346740722656 16757.74609375 131.6741180419922 18967.6328125 131.6818084716797 16177.1376953125 131.6963653564453 18004.35546875 131.7278594970703 12725.5517578125 131.73733520507812 16414.12109375 131.77902221679688 9346.193359375 134.50509643554688 12751.5166015625 137.42822265625 10341.66796875 137.7299346923828 14738.2314453125 144.0452423095703 16701.6015625 146.06118774414062 103455.25 155.96575927734375 19412.591796875 155.98941040039062 31548.833984375 155.9939422607422 17969.220703125 156.01272583007812 35701.5859375 156.01841735839844 34446.953125 156.0243682861328 31224.78515625 156.04547119140625 5832340.0 156.0657501220703 27639.181640625 156.0715789794922 36721.328125 156.07716369628906 31656.140625 156.08282470703125 26632.4765625 156.08941650390625 32938.5546875 156.09434509277344 19368.96484375 166.651611328125 17020.3515625 173.93447875976562 12895.220703125 189.44781494140625 10605.931640625 192.2958984375 23342.0078125 195.57369995117188 13338.8720703125 196.586669921875 30671.697265625 196.67030334472656 32362.376953125 196.69720458984375 17230.28515625 196.73800659179688 24934.802734375 196.75225830078125 12980.54296875 196.812744140625 27260.828125 196.89759826660156 15685.322265625 198.95114135742188 21142.83984375 199.7554168701172 31088.865234375 201.102783203125 32607.484375 205.7426300048828 16128.513671875 216.8740234375 11617.77734375 227.08270263671875 37195.3125 END IONS BEGIN IONS TITLE=CCMSLIB00006677761 PEPMASS=491.193481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677761 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677761 SCANS=774 127.2431640625 15362.72265625 128.0510711669922 27535.001953125 131.6011199951172 18971.91015625 131.6123504638672 50831.9296875 131.6328887939453 40401.7265625 131.6610870361328 21492.466796875 131.67481994628906 24312.2734375 131.68687438964844 34723.44921875 131.69964599609375 29173.806640625 131.72250366210938 23059.650390625 131.77899169921875 23835.720703125 131.78530883789062 15959.9326171875 137.72894287109375 18483.041015625 149.92880249023438 16143.0947265625 156.04542541503906 443285.1875 157.0489959716797 34992.5625 169.914794921875 14220.498046875 192.29696655273438 17940.955078125 196.58509826660156 35912.58984375 196.599853515625 36359.35546875 196.62486267089844 30223.599609375 196.67605590820312 46562.04296875 196.69879150390625 24179.330078125 196.72067260742188 23274.533203125 196.7438507080078 38482.62890625 196.7693634033203 22587.55859375 196.82606506347656 39877.73046875 198.95213317871094 31235.255859375 199.75389099121094 35446.46484375 201.7557373046875 15211.734375 205.74713134765625 25727.701171875 218.39524841308594 17769.220703125 243.97946166992188 40808.9296875 244.29074096679688 21672.841796875 244.3224334716797 20887.26171875 244.3513946533203 16683.166015625 244.35952758789062 21771.001953125 244.3979034423828 16022.00390625 244.40597534179688 21034.40625 244.46310424804688 26071.77734375 244.47561645507812 26777.8359375 244.49807739257812 29539.322265625 244.52040100097656 33631.98828125 244.5445556640625 28863.6484375 244.5672149658203 29669.88671875 244.58200073242188 27324.509765625 244.59173583984375 31711.296875 244.61351013183594 38038.23828125 244.6262664794922 32181.84765625 244.64553833007812 30053.396484375 244.65969848632812 43072.640625 244.68270874023438 40202.34765625 244.70643615722656 50461.51171875 244.71957397460938 37248.12890625 244.7412109375 46409.1484375 244.75323486328125 46054.90234375 244.7760467529297 48131.84765625 244.79864501953125 65323.87890625 244.81271362304688 58847.98046875 244.82301330566406 54448.875 244.84564208984375 70262.0859375 244.8684539794922 74485.4375 244.88356018066406 66345.1875 244.89559936523438 73569.2421875 244.90357971191406 86667.8984375 244.92628479003906 106685.8046875 244.95089721679688 106907.2578125 244.9636688232422 111211.6953125 244.98458862304688 167567.46875 244.9993438720703 143356.21875 245.00991821289062 161182.203125 245.03167724609375 207413.703125 245.04452514648438 201855.359375 245.0929412841797 41191624.0 245.13885498046875 192346.15625 245.1472930908203 201779.46875 245.1683349609375 186391.34375 245.18148803710938 162404.921875 245.19296264648438 151224.515625 245.21531677246094 120366.0546875 245.2280731201172 102535.46875 245.23973083496094 94202.3125 245.25071716308594 101457.0546875 245.27313232421875 98032.203125 245.29708862304688 78841.390625 245.31094360351562 59654.8046875 245.33168029785156 69444.28125 245.3444366455078 56570.640625 245.36399841308594 51975.3359375 245.3786163330078 51612.95703125 245.40159606933594 43846.890625 245.41421508789062 43696.80078125 245.43296813964844 38595.4609375 245.44781494140625 44254.76953125 245.4703369140625 43384.1953125 245.48988342285156 30401.353515625 245.50546264648438 40968.10546875 245.52658081054688 29046.013671875 245.535888671875 29577.974609375 245.5524139404297 38121.69921875 245.57301330566406 26074.552734375 245.5869598388672 25323.4921875 245.6094207763672 30745.41796875 245.6314697265625 25043.37890625 245.64535522460938 23188.9609375 245.66700744628906 26814.603515625 245.70135498046875 22627.1953125 245.71466064453125 17429.3203125 245.75973510742188 22313.2578125 245.88909912109375 19495.771484375 246.09632873535156 4984099.0 260.3966369628906 34373.8671875 271.1603698730469 36201.87109375 283.8630065917969 60808.8984375 325.107177734375 23234.1640625 340.1114807128906 42491.296875 341.1973571777344 107313.1328125 341.2420959472656 26345.64453125 354.16796875 30263.314453125 354.20404052734375 30567.59375 462.93060302734375 34892.91796875 482.05780029296875 22663.271484375 482.10040283203125 26230.396484375 482.1658935546875 20359.876953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677762 PEPMASS=513.175354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677762 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677762 SCANS=779 131.5966339111328 6744.76953125 131.60577392578125 9243.568359375 131.6258544921875 6683.26806640625 131.63377380371094 8484.6904296875 131.64390563964844 6865.9775390625 131.66775512695312 7708.64794921875 131.67703247070312 6535.32568359375 131.69293212890625 8025.2919921875 131.70437622070312 5703.15234375 131.715087890625 7081.3974609375 131.7496337890625 6288.0205078125 155.42120361328125 5192.59765625 156.06578063964844 5391.6708984375 157.0572967529297 4915.931640625 166.65235900878906 7139.12646484375 173.5522918701172 5127.6220703125 186.99688720703125 5380.849609375 192.3022918701172 12873.4658203125 195.69158935546875 5414.0537109375 196.5933380126953 12269.029296875 196.60641479492188 9315.208984375 196.6256103515625 8871.6015625 196.66574096679688 6934.84912109375 196.68563842773438 11817.55859375 196.72691345214844 6261.0625 196.75352478027344 15031.177734375 196.8297119140625 12760.5546875 196.9116668701172 7547.05810546875 197.10842895507812 4990.2138671875 198.95700073242188 6285.29931640625 199.7515869140625 10869.54296875 204.08836364746094 4508.77197265625 205.7440948486328 6347.29736328125 215.84075927734375 5368.4111328125 220.39244079589844 4909.07666015625 227.8668212890625 5577.7802734375 245.0922393798828 11090.7373046875 249.0650177001953 14778.0478515625 260.3960876464844 10815.119140625 267.0744934082031 65407.3359375 271.17578125 15471.763671875 280.67205810546875 5591.28076171875 283.8639221191406 20065.30859375 284.2559814453125 5212.17724609375 325.041748046875 6402.21923828125 325.0849609375 6351.68017578125 325.13018798828125 7822.59716796875 327.2035217285156 4802.09765625 340.1058044433594 13479.2080078125 340.2037353515625 5394.84716796875 341.134033203125 10661.486328125 341.1872253417969 26577.515625 341.2890930175781 7666.3251953125 354.19091796875 19371.822265625 363.0096130371094 5223.08984375 406.5517578125 5430.80712890625 427.5133972167969 5547.21337890625 462.9227600097656 8882.29296875 482.091552734375 14333.4873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677763 PEPMASS=245.093277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677763 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677763 SCANS=770 55.14573287963867 22874.109375 55.14878845214844 10723.6845703125 55.149658203125 11773.001953125 55.15766906738281 49677.3203125 55.160400390625 36899.34375 55.167945861816406 59677.77734375 55.170188903808594 70095.4609375 55.17400360107422 63661.85546875 55.17720031738281 39256.5625 55.18357849121094 28192.384765625 55.1864013671875 81150.6171875 55.1884880065918 56560.35546875 55.19401168823242 43551.72265625 55.196250915527344 35205.59765625 55.19912338256836 35664.52734375 55.20433044433594 22444.82421875 55.20651626586914 26797.58984375 55.21179962158203 36155.703125 55.2205696105957 44805.5 55.22431564331055 27672.85546875 55.228721618652344 21743.984375 55.23224639892578 55851.41796875 55.24061584472656 24065.19921875 55.24409103393555 48156.640625 55.251426696777344 10747.1640625 55.255985260009766 31294.857421875 55.267799377441406 18649.8984375 55.276397705078125 14202.404296875 58.554656982421875 12293.2978515625 62.71281051635742 10444.2509765625 63.061195373535156 11985.470703125 64.26828002929688 11852.9228515625 66.2984848022461 11194.0751953125 66.32067108154297 10668.3154296875 70.84320068359375 20795.541015625 70.85284423828125 17574.017578125 70.85645294189453 24198.80078125 70.86016845703125 42626.84765625 70.86448669433594 30706.30859375 70.86962890625 18234.55078125 70.87785339355469 28859.40625 70.8823471069336 55155.73828125 70.88630676269531 20292.3671875 70.89299011230469 36399.4765625 70.89677429199219 17541.6640625 70.90167236328125 28812.271484375 70.91316223144531 17940.81640625 70.91658020019531 33714.234375 70.91964721679688 23131.056640625 70.92699432373047 22769.552734375 70.932373046875 17072.01171875 70.93476867675781 18388.7578125 70.94440460205078 25171.69921875 70.9493408203125 28788.302734375 70.96141815185547 18573.5546875 70.98410034179688 19333.73046875 71.00208282470703 15781.9638671875 83.17000579833984 9981.9921875 85.29390716552734 27915.48046875 85.30667877197266 16915.546875 85.43624114990234 10836.798828125 87.94477081298828 13428.19140625 87.9621353149414 22727.01953125 87.97002410888672 13460.626953125 87.97234344482422 17834.39453125 87.9825668334961 17468.2109375 87.9847640991211 22995.162109375 87.98765563964844 16802.01953125 87.98980712890625 21829.091796875 87.9922103881836 27435.505859375 87.99507141113281 21338.681640625 87.99718475341797 31810.66015625 88.00001525878906 22863.3203125 88.00227355957031 28516.263671875 88.00511932373047 25316.26953125 88.00724029541016 35912.91796875 88.00987243652344 35510.1015625 88.01226806640625 42177.73046875 88.01480865478516 43319.98046875 88.01754760742188 41914.12890625 88.01970672607422 60170.19921875 88.02236938476562 56638.37109375 88.02478790283203 68533.3828125 88.02742004394531 66951.2734375 88.0296859741211 86926.4296875 88.03209686279297 56066.22265625 88.0406265258789 12880684.0 88.04981231689453 74169.5625 88.05230712890625 75521.78125 88.05464172363281 75034.1171875 88.0572738647461 60593.39453125 88.05965423583984 59098.7734375 88.06221008300781 51305.04296875 88.06480407714844 42950.390625 88.06712341308594 47397.72265625 88.06968688964844 40114.61328125 88.07225036621094 32809.09375 88.07489776611328 28478.294921875 88.07709503173828 35742.203125 88.07969665527344 30130.39453125 88.08221435546875 28165.736328125 88.0848617553711 24624.197265625 88.08705139160156 26134.77734375 88.08977508544922 20686.23046875 88.09213256835938 22444.453125 88.09485626220703 17675.6796875 88.09732818603516 17304.96875 88.09954071044922 22742.056640625 88.10455322265625 22920.90625 88.10759735107422 16594.9140625 88.10951232910156 19249.3515625 88.14737701416016 11445.9560546875 88.14932250976562 12366.8193359375 91.93292236328125 9906.14453125 92.64263153076172 11724.533203125 94.30812072753906 14654.6435546875 94.3155288696289 11950.578125 94.3284912109375 11934.0869140625 94.33399200439453 30635.0390625 94.33982849121094 17495.501953125 94.34532928466797 16255.884765625 94.36045837402344 31111.0703125 94.36735534667969 29940.490234375 94.38128662109375 20633.4921875 94.39080047607422 18714.517578125 94.39445495605469 18191.330078125 94.4150161743164 21900.3828125 94.42158508300781 20939.923828125 94.42829895019531 14845.8955078125 94.4372329711914 14841.642578125 94.44741821289062 14784.1171875 94.45401000976562 17483.68359375 94.4615707397461 11361.8505859375 94.48115539550781 11198.2060546875 96.62312316894531 15972.3505859375 100.65462493896484 13221.1650390625 123.92290496826172 11219.158203125 128.05075073242188 215927.4375 131.74185180664062 20262.94921875 131.75511169433594 15502.376953125 131.76319885253906 13705.7158203125 131.78732299804688 37128.40625 131.80413818359375 16837.111328125 131.81619262695312 12482.5849609375 131.84205627441406 22806.291015625 131.85411071777344 16508.162109375 131.89964294433594 16966.8359375 131.91152954101562 11889.20703125 137.72605895996094 14870.57421875 143.6832275390625 12080.8046875 144.0452117919922 15073.654296875 146.0612335205078 86427.5234375 156.01846313476562 26715.208984375 156.02401733398438 23361.66796875 156.0454864501953 4762875.5 156.0716094970703 30100.236328125 156.07696533203125 22513.357421875 156.08346557617188 28188.63671875 156.0878448486328 14503.2099609375 166.64952087402344 14284.5087890625 172.6967010498047 11988.8291015625 174.71176147460938 13629.515625 192.28985595703125 17796.673828125 196.7921142578125 13047.7529296875 196.8172149658203 23543.537109375 196.83505249023438 17802.435546875 196.85479736328125 29560.279296875 196.8798370361328 22050.060546875 196.9145965576172 30196.953125 196.9752197265625 24500.24609375 197.00108337402344 18164.404296875 197.0271759033203 14344.900390625 197.04962158203125 19767.978515625 197.1360321044922 13017.876953125 197.21353149414062 11322.7783203125 199.74098205566406 30055.947265625 201.1019744873047 23442.8203125 205.73922729492188 17853.396484375 215.89389038085938 10671.123046875 227.0816650390625 25130.802734375 238.0147705078125 12028.4365234375 240.19322204589844 13320.2177734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677764 PEPMASS=491.193878 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677764 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677764 SCANS=771 126.62201690673828 12616.177734375 131.75033569335938 25588.712890625 131.7581024169922 24795.548828125 131.79437255859375 28086.31640625 131.8279266357422 21027.01953125 131.8475341796875 35552.83984375 131.89227294921875 16861.599609375 141.3075714111328 15741.888671875 156.04554748535156 328812.875 157.04916381835938 28012.0078125 160.34202575683594 11439.9375 164.37632751464844 14307.3154296875 170.42662048339844 13704.3076171875 175.69943237304688 12713.2705078125 192.30642700195312 24850.744140625 196.80316162109375 31088.404296875 196.8212890625 26062.517578125 196.84815979003906 29017.82421875 196.8666534423828 23031.41015625 196.8823699951172 17004.1328125 196.92864990234375 30828.771484375 196.9616241455078 24171.787109375 196.9831085205078 31505.9453125 197.00233459472656 15443.888671875 197.0610809326172 24771.330078125 197.13705444335938 17499.8125 198.94131469726562 20208.083984375 199.73953247070312 40555.8046875 205.73226928710938 19214.296875 243.9874267578125 29284.365234375 244.291748046875 12689.265625 244.30191040039062 18644.69140625 244.3278045654297 13943.216796875 244.33624267578125 14003.84765625 244.3489990234375 14144.802734375 244.36109924316406 15136.4521484375 244.3717803955078 14066.716796875 244.39422607421875 18019.62109375 244.4326934814453 13019.4453125 244.4520721435547 22408.27734375 244.474853515625 20444.1328125 244.49029541015625 16455.05078125 244.50933837890625 28867.44140625 244.533447265625 19866.458984375 244.5459747314453 19813.65234375 244.5675811767578 29334.322265625 244.59100341796875 24444.3046875 244.6144256591797 26761.197265625 244.6260986328125 26090.59765625 244.6402587890625 22261.224609375 244.64990234375 25479.4609375 244.660888671875 27879.005859375 244.67529296875 26498.01953125 244.68336486816406 34757.9453125 244.71774291992188 38801.1640625 244.73123168945312 31770.38671875 244.7445831298828 30791.111328125 244.7530517578125 38324.2109375 244.77626037597656 41227.54296875 244.78802490234375 40729.8359375 244.8099365234375 53203.09375 244.8245086669922 42341.88671875 244.8353729248047 45732.390625 244.8463897705078 50257.84765625 244.8585662841797 49410.39453125 244.88035583496094 66700.9453125 244.89370727539062 59571.02734375 244.90379333496094 68575.515625 244.92587280273438 98152.3359375 244.9503936767578 88632.609375 244.9627227783203 92961.8359375 244.98533630371094 119507.4296875 244.99720764160156 126230.7890625 245.01918029785156 173038.671875 245.0421600341797 204694.625 245.0530242919922 130598.59375 245.0931396484375 32310620.0 245.1365966796875 176041.28125 245.1578826904297 169330.1875 245.18069458007812 147002.0 245.19390869140625 112373.796875 245.20556640625 98070.0625 245.21707153320312 90409.0078125 245.22793579101562 91925.3671875 245.25070190429688 88197.7109375 245.27394104003906 62674.953125 245.2859649658203 64844.2109375 245.2987518310547 53968.8515625 245.31068420410156 50630.29296875 245.3319549560547 48467.00390625 245.3553466796875 47684.72265625 245.3686065673828 38132.8359375 245.38031005859375 35335.30078125 245.40188598632812 37809.06640625 245.4172821044922 33763.28515625 245.42408752441406 34122.25390625 245.44786071777344 32075.421875 245.46176147460938 26131.3984375 245.4825439453125 32802.07421875 245.5056610107422 25608.853515625 245.52828979492188 28963.962890625 245.54159545898438 24442.51953125 245.5633087158203 29218.1171875 245.58432006835938 17865.70703125 245.5982208251953 21567.388671875 245.61346435546875 15481.310546875 245.63267517089844 19036.708984375 245.6536102294922 16053.1728515625 245.6666717529297 19803.720703125 245.6814727783203 13589.4267578125 245.70086669921875 15028.671875 245.7142791748047 13385.8310546875 246.0332489013672 15917.408203125 246.04473876953125 22905.001953125 246.09646606445312 4246697.5 246.19766235351562 27660.78125 246.2069854736328 46439.57421875 246.22935485839844 26806.58203125 260.3785400390625 22334.8046875 271.1833801269531 33644.31640625 280.8748474121094 17594.205078125 283.8628845214844 52235.8515625 325.3323669433594 16284.455078125 325.45263671875 14530.404296875 325.5415954589844 21962.4609375 325.6380615234375 16968.591796875 340.0920715332031 29841.88671875 341.1866149902344 76684.421875 341.2374572753906 22066.04296875 341.2889709472656 14119.6650390625 354.19940185546875 36823.80078125 405.8621520996094 14132.171875 482.1017150878906 34846.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677765 PEPMASS=513.174744 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677765 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677765 SCANS=777 131.234375 5766.54443359375 131.7532501220703 6814.6923828125 131.75868225097656 6448.74072265625 131.7862548828125 10398.7099609375 131.8126220703125 7895.20068359375 131.8226318359375 6059.82666015625 131.84255981445312 9833.2763671875 131.8925018310547 8012.22021484375 143.3601837158203 5169.30908203125 166.64169311523438 5582.478515625 166.6536865234375 5431.4345703125 189.1788787841797 4501.15283203125 192.22854614257812 4872.6044921875 192.3087158203125 8286.205078125 196.78456115722656 8829.5 196.80618286132812 10148.55078125 196.8232421875 8371.8056640625 196.8427734375 9985.3154296875 196.85931396484375 7948.8037109375 196.8832244873047 10618.583984375 196.90151977539062 9469.76171875 196.92042541503906 9789.5908203125 196.9677276611328 16654.4921875 197.0460205078125 9588.83984375 197.05630493164062 6832.01904296875 197.12660217285156 8133.326171875 197.2156219482422 5047.58056640625 198.9440460205078 8956.400390625 199.74050903320312 10533.3271484375 224.6279754638672 4806.205078125 245.09280395507812 89017.3671875 249.06419372558594 125334.4453125 250.9355010986328 5074.94140625 260.37738037109375 8549.2412109375 264.0945129394531 5247.59765625 267.074951171875 659613.0 267.1322021484375 6569.56591796875 271.1820373535156 11878.673828125 273.56243896484375 5716.0654296875 283.57049560546875 5061.41259765625 283.8647155761719 19627.099609375 325.6188659667969 7190.98486328125 340.08502197265625 11639.84375 341.1260070800781 5945.376953125 341.1864013671875 30130.419921875 354.199951171875 13751.810546875 371.3196105957031 5143.07177734375 384.51458740234375 5373.716796875 401.9500427246094 5363.35205078125 408.62896728515625 5373.8251953125 420.9724426269531 5860.5927734375 440.9965515136719 4842.74072265625 462.8959045410156 8829.056640625 482.1005554199219 10826.8740234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677766 PEPMASS=245.09288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677766 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677766 SCANS=730 55.22954177856445 6655.83984375 55.23413848876953 10340.1904296875 55.236968994140625 15993.123046875 55.24018096923828 14067.2509765625 55.24211502075195 15589.7421875 55.248619079589844 32195.03515625 55.25371170043945 21492.890625 55.25694274902344 12866.203125 55.26069641113281 22213.720703125 55.26392364501953 19282.1328125 55.2669563293457 4366.80517578125 55.268733978271484 8066.33447265625 55.27212905883789 19525.716796875 55.27735137939453 11729.189453125 55.28132629394531 21361.556640625 55.284549713134766 24700.2109375 55.29171371459961 17927.087890625 55.29426956176758 18071.931640625 55.297237396240234 9956.14453125 55.30006408691406 15985.0556640625 55.313026428222656 25153.3671875 55.31675720214844 7673.873046875 55.320106506347656 11800.1416015625 55.32492446899414 18693.640625 55.329044342041016 5757.73046875 55.332275390625 8051.61376953125 55.336727142333984 11297.15234375 55.342159271240234 5360.06298828125 55.345272064208984 6073.72021484375 55.34774398803711 8631.509765625 55.35717010498047 10258.29296875 55.36589050292969 7581.04443359375 55.37237548828125 7136.908203125 55.38081741333008 5729.06884765625 66.51188659667969 4624.84228515625 70.94491577148438 6150.70068359375 70.94841766357422 7042.3662109375 70.95219421386719 6684.65673828125 70.96054077148438 16713.27734375 70.96566772460938 10051.119140625 70.96861267089844 13245.904296875 70.97283172607422 11034.4013671875 70.9762954711914 17573.21484375 70.98295593261719 7854.97998046875 70.99551391601562 11464.6474609375 71.0003662109375 4730.22998046875 71.00415802001953 12314.1171875 71.0141830444336 14738.76953125 71.01957702636719 15548.6103515625 71.0311508178711 7157.4853515625 71.03582763671875 9070.3203125 71.04918670654297 14062.458984375 71.0660629272461 9482.56640625 71.0705795288086 7084.705078125 71.08954620361328 5666.8955078125 74.28369140625 4471.0751953125 77.30563354492188 4354.72900390625 77.63664245605469 4761.64794921875 77.63812255859375 4702.34765625 79.15097045898438 4597.705078125 85.28838348388672 8242.5908203125 85.2943344116211 16130.4638671875 85.30770874023438 7261.2138671875 85.41693115234375 4714.5810546875 88.0406265258789 64756.21875 88.53916931152344 6767.49609375 94.45616912841797 5727.55615234375 94.4609375 5026.763671875 94.4692611694336 11537.9423828125 94.47709655761719 8851.4033203125 94.48374938964844 13737.908203125 94.49252319335938 12511.1337890625 94.52328491210938 11773.4375 94.53722381591797 9492.2646484375 94.55015563964844 6115.8896484375 94.55813598632812 7846.17822265625 94.58653259277344 7452.67822265625 94.59455108642578 7726.8310546875 94.60246276855469 5507.4619140625 94.60887908935547 5334.91748046875 94.63419342041016 5136.73388671875 94.71273803710938 4337.9970703125 95.21944427490234 5469.9423828125 100.69585418701172 6371.662109375 112.36762237548828 5586.46923828125 131.21922302246094 8343.7451171875 131.94857788085938 6435.49365234375 131.95823669433594 9368.4619140625 131.97219848632812 9901.23828125 132.0039825439453 6406.01904296875 132.02249145507812 9534.119140625 132.04409790039062 7449.76953125 132.0764923095703 10244.845703125 132.11297607421875 4264.8134765625 132.1215362548828 6125.43505859375 132.19357299804688 4690.328125 133.86404418945312 4883.486328125 156.0454864501953 73909.8359375 166.34524536132812 5700.3408203125 166.51873779296875 5031.1142578125 170.84432983398438 6503.87255859375 173.07229614257812 23144.2265625 192.2843475341797 8620.77734375 197.1100311279297 10714.875 197.13694763183594 6404.61474609375 197.17283630371094 5906.62109375 197.19064331054688 11848.1396484375 197.212890625 7807.080078125 197.25851440429688 11283.20703125 197.28224182128906 14496.14453125 197.29957580566406 11328.84375 197.38124084472656 4896.55126953125 197.40780639648438 6873.69189453125 197.4351348876953 7061.26416015625 197.4888916015625 6660.84765625 197.51510620117188 7604.98779296875 198.92840576171875 9473.5625 199.7287139892578 12950.5068359375 205.7005157470703 6595.9482421875 256.14593505859375 5871.69189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677767 PEPMASS=491.193573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677767 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677767 SCANS=781 128.0506591796875 19865.01171875 131.21649169921875 14948.5009765625 131.9155731201172 18813.84375 131.92291259765625 16374.9921875 131.9443359375 17778.119140625 131.95530700683594 14533.3134765625 131.9895477294922 19892.83203125 132.00347900390625 20022.283203125 132.01011657714844 17266.189453125 132.0564727783203 12476.6123046875 144.24688720703125 9059.85546875 149.97622680664062 10651.3505859375 156.04556274414062 217990.390625 157.04922485351562 29434.57421875 189.81019592285156 9768.0732421875 192.28216552734375 18977.28515625 197.0342254638672 12916.365234375 197.05099487304688 26458.169921875 197.07101440429688 14921.6767578125 197.08934020996094 19525.90234375 197.1166534423828 14632.3447265625 197.14971923828125 19174.78125 197.17092895507812 22681.71875 197.19053649902344 13784.11328125 197.21495056152344 24355.36328125 197.29498291015625 26588.259765625 197.45437622070312 11263.18359375 198.92723083496094 13268.3232421875 199.72679138183594 26027.193359375 244.32879638671875 11128.869140625 244.33624267578125 12497.759765625 244.406494140625 15770.2802734375 244.4283447265625 15267.83984375 244.46339416503906 19524.953125 244.48648071289062 17728.884765625 244.5138702392578 15827.18359375 244.520751953125 17911.388671875 244.5447998046875 16477.982421875 244.55673217773438 17577.712890625 244.5799102783203 16560.111328125 244.59130859375 19289.140625 244.60305786132812 18107.830078125 244.62448120117188 24446.265625 244.6478729248047 29739.0546875 244.672119140625 23723.6015625 244.6837158203125 26162.912109375 244.7060546875 28426.0546875 244.72950744628906 28018.390625 244.75257873535156 32754.4375 244.7760009765625 33459.3515625 244.7888946533203 30122.88671875 244.802001953125 28098.822265625 244.81317138671875 31115.96875 244.82276916503906 36537.8671875 244.8348846435547 35334.97265625 244.85662841796875 49701.59765625 244.87977600097656 57308.57421875 244.9029541015625 60264.98828125 244.9261474609375 72312.796875 244.95155334472656 63198.1953125 244.96209716796875 73064.15625 244.98451232910156 101306.609375 245.008544921875 109411.921875 245.02120971679688 109938.6796875 245.04495239257812 126910.5546875 245.05288696289062 148849.046875 245.0930938720703 24785584.0 245.14486694335938 115839.7109375 245.1573486328125 128244.0703125 245.17039489746094 107196.890625 245.1820831298828 97730.1171875 245.1929168701172 98080.2734375 245.21534729003906 70946.0078125 245.2281951904297 66790.3671875 245.24029541015625 59800.41015625 245.25119018554688 58776.74609375 245.26329040527344 52859.3125 245.27540588378906 45810.96875 245.28665161132812 43616.5546875 245.29794311523438 43851.97265625 245.31011962890625 38989.875 245.3208770751953 39263.69921875 245.34010314941406 33012.41015625 245.3550567626953 40392.671875 245.37808227539062 29321.421875 245.39083862304688 27617.99609375 245.41360473632812 27242.7109375 245.4255828857422 26457.3984375 245.44618225097656 25778.130859375 245.45974731445312 21300.005859375 245.47164916992188 22863.931640625 245.494140625 19373.59375 245.50582885742188 20038.251953125 245.52565002441406 15969.400390625 245.550537109375 17106.0625 245.57568359375 17963.646484375 245.59713745117188 18087.333984375 245.61016845703125 17718.45703125 245.9937744140625 13783.6572265625 246.06680297851562 20082.359375 246.096435546875 3217141.25 246.2067108154297 35960.0703125 246.22947692871094 20719.16015625 246.43026733398438 11742.5810546875 246.43948364257812 10883.3310546875 260.3214111328125 16657.27734375 271.14599609375 32621.685546875 279.04437255859375 20201.19921875 283.8641662597656 41616.9140625 325.71600341796875 10342.33203125 325.8941955566406 13228.02734375 325.9387512207031 12444.1396484375 326.1893310546875 10962.06640625 340.0094909667969 19919.65234375 341.1623840332031 77411.0546875 354.14569091796875 27029.26953125 384.49737548828125 10894.015625 410.7253723144531 16400.8828125 453.9140625 10262.384765625 462.7925109863281 18045.392578125 482.0354309082031 18976.73046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677768 PEPMASS=513.175171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677768 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677768 SCANS=779 131.8890380859375 6936.43408203125 131.9302520751953 6756.56005859375 131.9401092529297 11590.8720703125 131.96188354492188 10522.412109375 131.9871368408203 7191.59375 132.01686096191406 6340.74365234375 132.02928161621094 8286.078125 132.04747009277344 7283.32763671875 132.08111572265625 6120.85791015625 132.1277618408203 4929.671875 168.50894165039062 6553.998046875 180.0433349609375 12553.8828125 188.34693908691406 5077.70947265625 192.2581329345703 6787.1005859375 192.2667999267578 7037.16650390625 197.0764617919922 11186.0009765625 197.09567260742188 8284.9990234375 197.11578369140625 12243.697265625 197.15492248535156 14050.9541015625 197.2532501220703 11212.9560546875 197.28440856933594 7483.1220703125 197.30081176757812 5597.63623046875 197.32940673828125 7716.86083984375 197.3677520751953 4302.24560546875 197.3846893310547 5955.673828125 197.41506958007812 5218.4189453125 198.9275360107422 8251.4912109375 199.72702026367188 10319.3095703125 205.6929473876953 7118.81884765625 208.72471618652344 4835.74365234375 239.03036499023438 6762.82421875 245.0928955078125 215166.359375 249.0642852783203 286085.3125 260.3309326171875 10755.6953125 264.77642822265625 4965.9140625 267.0170593261719 9166.9140625 267.02972412109375 7608.5908203125 267.0749206542969 1721248.375 267.176025390625 6402.357421875 267.1882629394531 7120.3125 271.1315002441406 14997.146484375 278.5578918457031 6533.55908203125 278.7678527832031 4357.8466796875 281.1593933105469 4904.27392578125 283.8635559082031 19301.91796875 325.73236083984375 5620.751953125 325.8872375488281 6285.8896484375 325.9402770996094 5704.91552734375 325.9988098144531 6303.5146484375 326.092041015625 4896.5888671875 340.0230407714844 9845.576171875 341.1860656738281 27574.697265625 341.2754821777344 6259.955078125 354.0932922363281 8392.6337890625 354.1312255859375 12459.029296875 356.1226806640625 21929.240234375 374.74871826171875 5480.80810546875 450.8439636230469 5002.1923828125 462.8055114746094 9657.0576171875 482.0067443847656 9900.91015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677769 PEPMASS=245.093567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677769 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677769 SCANS=804 55.70825958251953 73219.53125 55.71234130859375 157598.40625 55.71565628051758 162354.203125 55.71905517578125 138974.28125 55.721351623535156 72961.9765625 55.72430419921875 280685.75 55.72951889038086 60439.10546875 55.732025146484375 182608.3125 55.736976623535156 135077.203125 55.74138259887695 312491.34375 55.74462890625 189255.359375 55.748268127441406 135615.8125 55.752113342285156 104625.625 55.754451751708984 184190.46875 55.75700378417969 144598.796875 55.75944900512695 89270.28125 55.76563262939453 202278.296875 55.77515411376953 95300.046875 55.7783317565918 170087.796875 55.781700134277344 74936.1484375 55.78351974487305 59898.7890625 55.78525924682617 51597.3046875 55.78761291503906 100193.9765625 55.79069519042969 159924.140625 55.796287536621094 52701.83203125 55.798667907714844 77191.875 55.80283737182617 114817.2109375 55.80590057373047 64774.09375 55.81135940551758 83380.9453125 55.814979553222656 69741.5859375 55.817771911621094 59281.27734375 55.83592987060547 50243.46484375 71.29464721679688 42543.69140625 71.55715942382812 75853.828125 71.56278991699219 79569.75 71.5735855102539 165674.15625 71.58074951171875 124990.9375 71.59012603759766 137153.96875 71.59561920166016 193732.8125 71.60459899902344 100532.0859375 71.61129760742188 110009.6640625 71.6180191040039 63103.61328125 71.63085174560547 145452.859375 71.64421081542969 54012.32421875 71.64973449707031 118335.390625 71.65828704833984 44968.9765625 71.66259002685547 62841.41796875 71.66744232177734 95804.5859375 71.6849365234375 78774.2578125 81.66040802001953 45763.13671875 85.17279815673828 52319.30859375 85.18685913085938 122180.2734375 88.01737976074219 100572.0625 88.01969146728516 150335.109375 88.02253723144531 115822.8203125 88.02466583251953 181035.140625 88.0274429321289 154140.203125 88.02965545654297 223922.421875 88.03245544433594 149370.625 88.04077911376953 29356056.0 88.04981994628906 160268.015625 88.05236053466797 184141.3125 88.05459594726562 193304.1875 88.05752563476562 130887.375 88.05957794189453 185689.703125 88.06475830078125 114376.1875 88.0671157836914 118362.5546875 88.3110122680664 54676.328125 95.26708221435547 44384.03515625 95.27667999267578 52838.875 95.2835693359375 98719.2421875 95.29390716552734 70364.90625 95.29976654052734 78269.671875 95.31027221679688 120399.5703125 95.3174057006836 81628.46875 95.32867431640625 77257.9375 95.34275817871094 58807.25 95.35114288330078 61739.796875 95.37198638916016 92558.4765625 95.40000915527344 54411.59375 95.41560363769531 45992.375 95.4275131225586 48797.12890625 99.4640121459961 48082.88671875 104.41521453857422 46393.796875 104.65258026123047 45033.96484375 128.05099487304688 469832.96875 131.27122497558594 68234.2578125 133.0688018798828 69854.828125 133.07843017578125 66086.1171875 133.09169006347656 86825.984375 133.1132049560547 93032.1015625 133.14340209960938 60691.015625 133.15985107421875 63203.73828125 133.1685333251953 70809.15625 133.178955078125 68191.9375 133.22044372558594 61811.94140625 134.26783752441406 43120.953125 146.06134033203125 161058.875 156.04574584960938 10282304.0 158.25796508789062 40960.88671875 165.1696014404297 40351.078125 167.69845581054688 44879.48828125 171.38214111328125 41206.48828125 172.92933654785156 45825.30078125 198.700927734375 80167.6171875 198.80325317382812 65813.4375 198.83444213867188 58905.66015625 198.84877014160156 84327.4921875 198.8903045654297 97546.0234375 198.95343017578125 83524.4140625 198.98025512695312 48064.0625 199.00344848632812 50272.3671875 199.03134155273438 87343.4453125 199.1163330078125 54926.5 199.4847869873047 103421.4375 201.1046905517578 60945.73046875 205.662109375 59350.9921875 227.08319091796875 87124.484375 231.94558715820312 48804.66796875 255.10476684570312 50554.19921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677770 PEPMASS=491.194427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677770 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677770 SCANS=802 128.0502471923828 15426.583984375 131.27088928222656 16205.96875 133.07183837890625 11078.9404296875 133.08741760253906 16581.34375 133.10748291015625 17753.544921875 133.13961791992188 11705.783203125 133.15057373046875 12852.0546875 133.17352294921875 12206.078125 133.19781494140625 14531.689453125 133.21507263183594 10174.3994140625 133.24395751953125 9546.615234375 133.25582885742188 5902.095703125 137.24856567382812 5497.06396484375 156.0458221435547 201185.90625 157.0489959716797 27427.61328125 160.59132385253906 8164.10546875 170.45013427734375 6475.11279296875 173.60546875 8845.904296875 192.36257934570312 14514.64453125 198.70599365234375 13040.7841796875 198.78781127929688 13211.0654296875 198.8264923095703 17509.83984375 198.87123107910156 14653.962890625 198.9034881591797 10190.5732421875 198.94305419921875 15699.865234375 198.97006225585938 7504.89306640625 198.99249267578125 13244.6953125 199.02296447753906 7134.49853515625 199.0506134033203 10040.8759765625 199.0717010498047 8872.6591796875 199.18739318847656 7010.39013671875 199.48480224609375 16702.50390625 205.66285705566406 10478.7734375 243.98170471191406 18084.63671875 244.109375 7693.00537109375 244.1178436279297 8915.4091796875 244.1289520263672 11000.6884765625 244.22378540039062 7257.77587890625 244.23301696777344 10702.0029296875 244.34817504882812 17453.068359375 244.37310791015625 9015.3720703125 244.3832550048828 11913.0546875 244.3961181640625 10392.669921875 244.4068145751953 12162.1015625 244.41802978515625 13294.0107421875 244.43214416503906 8951.79296875 244.44375610351562 11073.58984375 244.4521484375 18165.8359375 244.46603393554688 10461.470703125 244.4756622314453 14177.44921875 244.49855041503906 15212.8818359375 244.51071166992188 14857.1982421875 244.523193359375 12503.9501953125 244.53439331054688 13950.6044921875 244.54493713378906 18282.15625 244.5677490234375 18326.197265625 244.58155822753906 14574.685546875 244.59129333496094 18755.3046875 244.6039276123047 16060.794921875 244.6159210205078 15164.8076171875 244.62625122070312 18238.189453125 244.63803100585938 19177.439453125 244.65005493164062 19048.55859375 244.6610107421875 21057.77734375 244.6730194091797 18719.033203125 244.69488525390625 31214.583984375 244.71826171875 28032.08203125 244.7335205078125 19460.158203125 244.74160766601562 26698.673828125 244.75631713867188 25512.3984375 244.76443481445312 35357.796875 244.77699279785156 26218.955078125 244.79931640625 35053.5546875 244.8124542236328 26929.126953125 244.8239288330078 29482.806640625 244.83456420898438 35992.35546875 244.84652709960938 35345.46484375 244.85903930664062 33045.21484375 244.86935424804688 40332.3828125 244.8815460205078 39642.0546875 244.89254760742188 45624.67578125 244.9053497314453 40689.73046875 244.9156494140625 50526.98046875 244.92901611328125 45133.16796875 244.93890380859375 58126.33203125 244.9510498046875 59436.27734375 244.96237182617188 65841.1328125 244.9742889404297 66124.609375 244.98629760742188 71488.96875 244.99734497070312 85797.7578125 245.0083770751953 104095.5390625 245.0208740234375 97080.3515625 245.03265380859375 105850.4375 245.04315185546875 120636.0 245.05401611328125 104240.515625 245.09356689453125 20116954.0 245.13681030273438 111648.1328125 245.14837646484375 106984.4921875 245.1589813232422 112694.0625 245.1705322265625 105625.625 245.18272399902344 81240.6015625 245.19485473632812 69301.6484375 245.20523071289062 74500.65625 245.21710205078125 67657.828125 245.22940063476562 57082.1640625 245.24008178710938 56465.5546875 245.2530059814453 45229.609375 245.26344299316406 48600.51953125 245.27523803710938 45388.41796875 245.28697204589844 41119.99609375 245.29917907714844 36102.74609375 245.30967712402344 39827.734375 245.32325744628906 30088.291015625 245.33294677734375 35582.18359375 245.34544372558594 28816.328125 245.35646057128906 29464.615234375 245.3695526123047 25070.07421875 245.37911987304688 30367.8203125 245.40255737304688 26482.193359375 245.41453552246094 25069.17578125 245.42735290527344 21059.5703125 245.43751525878906 20005.61328125 245.4505157470703 18639.70703125 245.46067810058594 22852.41796875 245.4833984375 23007.921875 245.50619506835938 20421.1484375 245.52056884765625 14514.05078125 245.5315399169922 13603.35546875 245.5419921875 15488.205078125 245.55609130859375 13789.921875 245.5767059326172 15609.6103515625 245.5886688232422 13853.392578125 245.6109161376953 15533.796875 245.6351318359375 13149.8447265625 245.65670776367188 10089.4482421875 245.67059326171875 8995.2939453125 245.69236755371094 9073.1865234375 245.70669555664062 7914.7607421875 245.71990966796875 7880.92138671875 245.73568725585938 7192.17724609375 245.7512969970703 8005.7666015625 245.99844360351562 10811.9892578125 246.02037048339844 10125.9482421875 246.03182983398438 12007.671875 246.04464721679688 17408.416015625 246.05368041992188 11966.763671875 246.0680694580078 17201.310546875 246.0967559814453 3626905.75 246.1366424560547 31072.0 246.20849609375 22120.583984375 246.21751403808594 24994.830078125 246.4201202392578 7595.98388671875 246.42840576171875 14007.8515625 247.0979461669922 31093.89453125 260.29052734375 9708.921875 271.25933837890625 21049.3671875 273.6127014160156 9082.240234375 280.27294921875 8032.150390625 280.66033935546875 9501.6064453125 283.8626708984375 22587.587890625 296.92999267578125 7910.11376953125 320.195556640625 7231.97802734375 325.6454772949219 7760.00341796875 328.5925598144531 8838.173828125 328.74267578125 7904.02685546875 339.9734802246094 18836.263671875 340.7544860839844 49091.80859375 354.2953186035156 14512.14453125 384.5289611816406 7113.52490234375 392.6946716308594 7437.25439453125 462.7404479980469 12739.4814453125 465.9333190917969 6469.58740234375 465.96600341796875 6800.70263671875 475.4496765136719 7430.81396484375 482.2395935058594 14439.474609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677771 PEPMASS=513.17572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677771 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677771 SCANS=809 133.0836181640625 10322.9765625 133.0913543701172 11473.7841796875 133.124267578125 5776.103515625 133.137451171875 7865.123046875 133.1504364013672 9590.5693359375 133.17214965820312 6424.552734375 133.20237731933594 9771.5537109375 166.57984924316406 9245.80859375 172.94309997558594 5649.84814453125 191.08230590820312 13622.23828125 191.09754943847656 14861.8154296875 191.10816955566406 17863.248046875 191.1228790283203 18578.390625 191.1366424560547 11161.3935546875 191.15184020996094 7010.43359375 192.349609375 8481.572265625 192.36328125 8286.0966796875 197.976806640625 4685.9453125 198.7078094482422 12102.9345703125 198.77767944335938 4276.06298828125 198.79684448242188 13457.125 198.81187438964844 5981.57958984375 198.87847900390625 15940.3232421875 198.9407501220703 7152.6484375 198.9530029296875 6051.4208984375 198.97998046875 7885.99560546875 198.9977569580078 12502.1376953125 199.0567626953125 7359.994140625 199.13587951660156 5635.44775390625 199.1575164794922 5219.36181640625 199.48562622070312 10891.9755859375 205.6518096923828 7646.27685546875 245.09420776367188 47565.984375 249.0647430419922 77941.4453125 252.01513671875 5907.08740234375 260.0992431640625 5064.14599609375 260.23193359375 5472.14501953125 260.2815856933594 9695.6435546875 263.3346862792969 5780.939453125 267.07537841796875 462802.21875 271.2534484863281 11852.5107421875 273.6163024902344 6110.52392578125 277.5685119628906 6503.33642578125 279.7763977050781 4393.576171875 280.00244140625 5774.82470703125 280.3583068847656 6070.16943359375 283.8626403808594 15786.4189453125 291.3548278808594 4953.56494140625 328.58441162109375 4794.46875 328.7425231933594 7313.27880859375 328.8521728515625 5489.06591796875 339.9580078125 13050.2724609375 340.70513916015625 5696.544921875 340.7542419433594 30938.009765625 340.81195068359375 6089.33984375 354.28546142578125 13141.564453125 395.1180725097656 5509.556640625 462.7216796875 7456.13330078125 475.0103454589844 5551.3857421875 482.2108154296875 11174.390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677772 PEPMASS=245.093628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677772 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677772 SCANS=794 55.67106628417969 73810.5 55.67572784423828 79893.84375 55.68029022216797 123638.7109375 55.68346405029297 181352.796875 55.68703079223633 227302.46875 55.689571380615234 67287.1953125 55.69232177734375 159737.609375 55.69525146484375 175123.46875 55.69880294799805 278903.1875 55.70199203491211 121999.546875 55.70361328125 148114.109375 55.70758056640625 271620.4375 55.71104431152344 131507.15625 55.71615219116211 103914.953125 55.71893310546875 113333.78125 55.72100067138672 135568.796875 55.72374725341797 173743.359375 55.72685241699219 159424.78125 55.73181915283203 148998.921875 55.73508071899414 59691.0703125 55.736663818359375 64358.7890625 55.740299224853516 123121.8515625 55.74391174316406 123925.2421875 55.74911117553711 74324.7890625 55.75269317626953 43482.33203125 55.757450103759766 122324.296875 55.76144027709961 78599.75 55.76506805419922 39622.42578125 55.76947784423828 118197.2109375 55.77322769165039 75086.453125 55.781524658203125 100003.5390625 55.78550338745117 63864.33984375 55.79420471191406 39920.08203125 55.7952995300293 38787.55859375 55.79864501953125 42146.87109375 55.80944061279297 55196.0625 60.3076171875 39193.2265625 60.30937957763672 36396.33984375 67.10020446777344 42190.96875 69.19375610351562 41756.75 71.50493621826172 56337.9453125 71.51565551757812 64002.08203125 71.521728515625 124047.234375 71.52926635742188 73562.7421875 71.53304290771484 59896.35546875 71.53899383544922 196174.546875 71.54732513427734 137773.859375 71.55235290527344 82981.859375 71.55679321289062 64079.3984375 71.56793975830078 145942.671875 71.57485961914062 112052.6015625 71.57999420166016 83924.3515625 71.58717346191406 94770.265625 71.59406280517578 53473.66796875 71.5990982055664 82958.3515625 71.60697937011719 119477.59375 71.62452697753906 113566.1484375 71.6410903930664 70903.671875 71.64533233642578 40819.38671875 71.65970611572266 51523.70703125 78.82240295410156 38954.42578125 79.31265258789062 47965.31640625 82.54251098632812 47531.828125 85.18637084960938 136326.828125 86.0296401977539 38958.77734375 88.02029418945312 63285.3046875 88.02214050292969 128443.296875 88.0300521850586 103381.9921875 88.0320816040039 140285.5 88.04078674316406 22037898.0 88.05032348632812 95167.8828125 88.05209350585938 183718.765625 88.06025695800781 69020.140625 88.0621109008789 140553.75 88.30961608886719 41263.83984375 95.21308898925781 61457.78515625 95.22904205322266 70335.015625 95.23567199707031 101320.046875 95.2423324584961 129135.6796875 95.25248718261719 95165.8359375 95.26042175292969 71341.6015625 95.2816162109375 91599.796875 95.29496002197266 82862.453125 95.30394744873047 43289.8203125 95.3162841796875 77209.0546875 95.34309387207031 73364.8046875 95.36956787109375 78091.3671875 115.48084259033203 48978.046875 115.66960144042969 48960.70703125 128.0510711669922 285017.71875 129.87088012695312 45310.109375 130.78416442871094 43616.23828125 133.01585388183594 115692.875 133.03573608398438 75209.3359375 133.06163024902344 78923.3515625 133.07728576660156 98451.3671875 133.10000610351562 80031.203125 133.12448120117188 63227.10546875 133.13522338867188 65803.3515625 146.06185913085938 117778.5703125 156.04576110839844 7692067.0 157.823974609375 38261.69140625 166.5631866455078 64401.9765625 198.61524963378906 38189.53125 198.6820526123047 112526.1875 198.69993591308594 105408.34375 198.72006225585938 55729.2890625 198.77430725097656 100454.5625 198.83834838867188 103881.2734375 198.86376953125 81652.1171875 198.9193572998047 59560.50390625 198.946044921875 71095.21875 199.48956298828125 80334.796875 199.57545471191406 43469.36328125 205.6361541748047 48534.07421875 207.3497772216797 38083.2578125 213.79148864746094 42153.765625 217.1149444580078 43844.08203125 232.82733154296875 38456.66796875 237.3103485107422 37516.30859375 239.45904541015625 54685.5625 256.6907653808594 38504.40234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677773 PEPMASS=491.194672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677773 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677773 SCANS=792 128.05093383789062 24860.23828125 131.24229431152344 13039.6298828125 133.01992797851562 27655.310546875 133.0401153564453 17504.61328125 133.0613250732422 15006.04296875 133.1114959716797 12799.49609375 133.1256561279297 13624.6259765625 133.16043090820312 16855.064453125 156.04583740234375 283576.28125 157.04885864257812 34459.94140625 166.56539916992188 17713.712890625 178.6524658203125 9831.1845703125 192.31956481933594 18964.10546875 198.25506591796875 10872.119140625 198.67898559570312 18859.76171875 198.70211791992188 29274.060546875 198.76217651367188 29559.1796875 198.8191375732422 12824.732421875 198.86410522460938 29541.033203125 198.88104248046875 9848.96484375 198.94467163085938 17846.45703125 199.48973083496094 27665.908203125 201.28903198242188 9967.8427734375 205.6231231689453 9063.8359375 205.63548278808594 8462.90625 227.08370971679688 10796.166015625 231.29498291015625 12170.9228515625 243.97970581054688 28216.220703125 244.2462921142578 11009.4208984375 244.25592041015625 14734.7119140625 244.28125 9825.69921875 244.29087829589844 16033.4912109375 244.3138427734375 14512.6220703125 244.34962463378906 11812.51953125 244.3601837158203 15065.2685546875 244.39718627929688 13779.658203125 244.40589904785156 19344.08203125 244.4303741455078 13776.4482421875 244.441162109375 16129.166015625 244.45571899414062 12513.7021484375 244.46395874023438 19835.068359375 244.47689819335938 14072.93359375 244.48793029785156 16586.32421875 244.5099334716797 20314.396484375 244.52279663085938 17292.18359375 244.53355407714844 20343.41796875 244.5567169189453 19712.43359375 244.5697021484375 17848.05859375 244.57949829101562 25437.55078125 244.5935821533203 16704.373046875 244.6029052734375 22469.5234375 244.6159210205078 18377.4921875 244.62721252441406 20871.951171875 244.63734436035156 28481.623046875 244.6604766845703 27261.22265625 244.68331909179688 36143.52734375 244.7069854736328 29754.73046875 244.71861267089844 34152.91796875 244.73146057128906 24366.67578125 244.752685546875 44657.7578125 244.76698303222656 27710.302734375 244.77687072753906 33032.58203125 244.7893829345703 33132.0859375 244.79966735839844 41275.8203125 244.81175231933594 38344.8515625 244.82388305664062 35383.2890625 244.8358917236328 37167.98046875 244.84628295898438 46065.8984375 244.85789489746094 50470.50390625 244.869873046875 46784.515625 244.881591796875 48541.3359375 244.8927459716797 54419.53515625 244.9054412841797 52903.07421875 244.91531372070312 71351.5546875 244.93035888671875 54507.953125 244.93856811523438 77005.625 244.9518585205078 68407.390625 244.96205139160156 87800.421875 244.97422790527344 86047.3125 244.98663330078125 90005.125 244.996826171875 111100.3671875 245.009521484375 111330.0625 245.02020263671875 137729.171875 245.03233337402344 138407.90625 245.04330444335938 152916.875 245.05374145507812 133272.9375 245.09359741210938 25451998.0 245.1368865966797 136422.890625 245.14840698242188 132583.671875 245.158935546875 138737.546875 245.1709747314453 119591.0703125 245.1823272705078 108891.8046875 245.19407653808594 95501.4140625 245.2064971923828 83271.75 245.2164764404297 96718.34375 245.2305908203125 64433.33984375 245.2398223876953 75845.3671875 245.25357055664062 55780.4375 245.26319885253906 64078.8203125 245.2754669189453 55682.20703125 245.28697204589844 51292.8828125 245.29891967773438 46153.7109375 245.31016540527344 46567.84765625 245.3217315673828 44163.71484375 245.33351135253906 40218.83984375 245.345703125 35456.484375 245.3563690185547 39540.90625 245.36846923828125 34281.1875 245.37973022460938 34650.87109375 245.39337158203125 27895.046875 245.40255737304688 33616.34375 245.4151611328125 29724.572265625 245.4257049560547 32379.650390625 245.44833374023438 31638.12890625 245.4618377685547 23886.7890625 245.4730224609375 22837.19921875 245.4949951171875 28101.9140625 245.50845336914062 19816.40625 245.53016662597656 21402.517578125 245.5422821044922 21496.171875 245.5563201904297 15202.8203125 245.5651397705078 17303.912109375 245.58811950683594 18336.248046875 245.6112518310547 16546.646484375 245.6259307861328 12603.75 245.63548278808594 14739.80078125 245.65745544433594 15738.9052734375 245.6790771484375 12463.595703125 245.6937713623047 11390.6142578125 245.70457458496094 10591.3671875 245.72384643554688 11107.8857421875 245.73875427246094 11360.62890625 245.9860382080078 10772.2314453125 246.0013885498047 10453.2734375 246.02166748046875 17896.6953125 246.0442657470703 18062.7734375 246.09678649902344 4277857.5 246.25570678710938 16366.7255859375 246.2647247314453 27986.248046875 246.33741760253906 11336.4755859375 246.34658813476562 20079.73828125 247.09652709960938 24023.58203125 260.2612609863281 19315.125 271.2017517089844 26830.9453125 283.86322021484375 34828.45703125 301.0391845703125 9970.6552734375 322.50616455078125 10950.2685546875 328.5462341308594 13330.7802734375 328.5979309082031 11433.8427734375 328.6756591796875 9540.3603515625 328.757568359375 14014.478515625 333.9366455078125 10523.7451171875 339.9292297363281 23353.62890625 340.7271423339844 68250.625 354.2193603515625 29076.916015625 382.24932861328125 9520.7236328125 462.6830139160156 21191.44140625 482.13433837890625 26504.220703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677774 PEPMASS=513.175842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677774 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677774 SCANS=799 131.23927307128906 9131.681640625 132.96282958984375 5280.0791015625 133.0162353515625 11012.8603515625 133.0283660888672 8857.4482421875 133.03895568847656 6263.259765625 133.05638122558594 10320.896484375 133.0907440185547 5243.09423828125 133.11282348632812 9205.7412109375 133.15777587890625 8185.46240234375 133.20506286621094 5091.10888671875 137.65985107421875 6819.92626953125 142.4857635498047 5334.20556640625 169.59188842773438 5435.21826171875 173.97483825683594 4761.93505859375 191.087890625 18073.037109375 191.11212158203125 22403.380859375 191.1231689453125 19377.330078125 191.15267944335938 8624.3076171875 191.20848083496094 6511.45654296875 192.3148651123047 11516.0869140625 198.67140197753906 6007.07421875 198.70263671875 16303.0478515625 198.7567901611328 12450.2548828125 198.78086853027344 6327.693359375 198.8135223388672 6698.41796875 198.8623504638672 12843.4677734375 198.94090270996094 10047.72265625 199.02249145507812 5860.98486328125 199.49246215820312 11498.38671875 205.6414794921875 8591.0380859375 245.09323120117188 39951.28125 248.8854522705078 5142.8359375 249.06459045410156 53368.203125 250.11224365234375 4719.2578125 260.2662658691406 11548.5947265625 267.0753173828125 345794.09375 271.1943359375 14017.4814453125 273.9894714355469 4815.2724609375 283.7640686035156 5840.15625 283.8631286621094 20707.353515625 303.9968566894531 6212.2880859375 328.53466796875 4851.94091796875 328.59954833984375 5300.892578125 339.9391784667969 14763.3037109375 340.73480224609375 31943.392578125 340.82720947265625 5177.2001953125 352.9233093261719 5363.072265625 354.2164611816406 15977.294921875 356.8954772949219 4695.86767578125 410.8082275390625 7319.53466796875 454.2552490234375 4791.9111328125 462.694580078125 9166.890625 482.1207580566406 12108.6962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677775 PEPMASS=245.093704 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677775 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677775 SCANS=803 55.66044616699219 129466.4296875 55.6634521484375 178616.296875 55.666316986083984 176851.25 55.66987609863281 86069.7578125 55.671871185302734 233983.0625 55.673828125 169738.234375 55.678253173828125 275667.25 55.682350158691406 104399.875 55.687747955322266 226344.0625 55.69044876098633 89176.9609375 55.69282913208008 257955.140625 55.6955680847168 243672.78125 55.70071792602539 199897.515625 55.70371627807617 98623.671875 55.705448150634766 65337.171875 55.707313537597656 45967.6953125 55.7119255065918 160535.71875 55.717350006103516 143490.859375 55.71982955932617 123591.046875 55.725128173828125 126859.0546875 55.72724151611328 104427.8046875 55.729373931884766 82864.984375 55.73196792602539 86731.8671875 55.733787536621094 90770.84375 55.7376594543457 174669.53125 55.74635314941406 64854.171875 55.74964141845703 153915.734375 55.76167678833008 106388.7265625 55.77400207519531 83581.8515625 55.78599166870117 59786.78125 55.799095153808594 46578.27734375 63.83390426635742 46014.19140625 70.02643585205078 39217.89453125 71.48925018310547 57125.94140625 71.49463653564453 84021.1953125 71.49848937988281 52881.953125 71.5027847290039 114671.6640625 71.50604248046875 136786.59375 71.51225280761719 217248.46875 71.52354431152344 91128.828125 71.52525329589844 90416.296875 71.52989196777344 122360.421875 71.53313446044922 152734.75 71.54329681396484 153563.109375 71.54971313476562 56093.44921875 71.55106353759766 58918.66796875 71.5608901977539 93358.5546875 71.56852722167969 113046.453125 71.57660675048828 81700.3671875 71.58072662353516 75966.3125 71.58663177490234 82379.125 71.59375762939453 61660.61328125 71.59803771972656 72425.796875 71.611328125 59592.2734375 71.61585998535156 90334.5234375 71.62906646728516 70714.0390625 71.63461303710938 48675.45703125 83.92935943603516 57811.70703125 85.18193054199219 132555.9375 88.01995849609375 77409.4765625 88.022216796875 120090.5234375 88.0300064086914 90706.5 88.03215789794922 129163.890625 88.04081726074219 20380904.0 88.05008697509766 79864.15625 88.05217742919922 137268.890625 95.17579650878906 59202.99609375 95.18038940429688 50616.078125 95.19377899169922 79662.1484375 95.20262908935547 117501.609375 95.2078857421875 85974.2265625 95.22288513183594 97387.3984375 95.22978210449219 117459.890625 95.24791717529297 114428.3828125 95.25995635986328 96779.296875 95.2775650024414 45335.87109375 95.28103637695312 42950.3671875 95.28910064697266 82053.8125 95.30018615722656 45670.10546875 95.32081604003906 50091.12109375 95.32858276367188 76691.046875 95.34776306152344 38120.0625 95.3516616821289 40865.26171875 95.4083251953125 55796.1796875 101.25518798828125 43574.42578125 128.05093383789062 272195.96875 132.94886779785156 64379.01171875 132.96395874023438 97530.015625 132.9916534423828 103474.546875 133.01177978515625 87717.4375 133.0258331298828 53498.390625 133.0523681640625 62169.04296875 133.0614471435547 58878.91796875 133.08087158203125 53823.79296875 133.10977172851562 66897.5390625 133.1188201904297 54067.8828125 142.38731384277344 47339.37109375 146.0607147216797 95609.7265625 156.04580688476562 7311848.0 173.33534240722656 44085.22265625 174.06805419921875 46629.53125 191.10403442382812 157736.53125 191.11647033691406 139657.25 191.134765625 99718.6796875 198.6012420654297 63309.953125 198.6183319091797 99375.2265625 198.6544647216797 80666.125 198.68228149414062 162186.421875 198.71630859375 107893.703125 198.77952575683594 112694.3671875 198.86126708984375 107283.796875 198.9439239501953 59505.84375 199.47097778320312 113689.03125 204.9071044921875 50061.20703125 236.58084106445312 44330.55859375 236.6056671142578 43928.67578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677776 PEPMASS=491.194916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677776 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677776 SCANS=802 128.0509796142578 20493.955078125 131.247314453125 18135.5078125 132.973876953125 30292.728515625 132.9825897216797 15247.8310546875 133.01956176757812 16598.5625 133.04043579101562 18677.478515625 133.05429077148438 23803.1015625 133.06556701660156 11850.9208984375 133.0706787109375 10377.4990234375 133.08106994628906 18704.0078125 133.10562133789062 18414.146484375 145.83253479003906 12542.728515625 156.04579162597656 337986.28125 157.04908752441406 53189.52734375 157.43666076660156 16502.3984375 187.94622802734375 10893.6396484375 192.3265838623047 21979.998046875 198.61839294433594 21744.162109375 198.63526916503906 27042.091796875 198.6602325439453 17864.484375 198.69493103027344 13283.87890625 198.71975708007812 23592.806640625 198.7406768798828 24440.20703125 198.75970458984375 14270.6484375 198.788330078125 26332.005859375 198.86886596679688 19698.216796875 198.90943908691406 18550.26171875 199.4698486328125 26869.44921875 205.67076110839844 14004.84765625 217.4082794189453 11456.3974609375 243.98863220214844 30196.833984375 244.19854736328125 20640.9296875 244.37258911132812 17593.791015625 244.3833770751953 17661.873046875 244.40911865234375 14254.9306640625 244.41859436035156 19279.09765625 244.4291229248047 25809.431640625 244.4521484375 23473.244140625 244.47808837890625 17498.62890625 244.4870147705078 25019.001953125 244.50094604492188 17349.5625 244.51023864746094 25043.7890625 244.52474975585938 17361.18359375 244.5332489013672 26030.775390625 244.55589294433594 37176.7890625 244.57960510253906 28146.162109375 244.591552734375 27386.2265625 244.60353088378906 25025.3359375 244.61715698242188 22372.466796875 244.62574768066406 33670.13671875 244.6485595703125 41437.51953125 244.67164611816406 37382.6015625 244.6846466064453 31542.75 244.69610595703125 31121.755859375 244.7082977294922 32831.25390625 244.7186279296875 38005.12109375 244.7327117919922 30928.87890625 244.7415313720703 44653.65625 244.75418090820312 36447.05859375 244.76596069335938 36256.91796875 244.77720642089844 40053.5625 244.7891082763672 40865.89453125 244.799560546875 52871.05078125 244.81370544433594 40314.69140625 244.82281494140625 54731.5703125 244.83592224121094 47373.5 244.8461456298828 58953.16015625 244.85775756835938 61085.6484375 244.8805694580078 71233.9375 244.89283752441406 66534.640625 244.91525268554688 91973.6953125 244.92816162109375 76196.3359375 244.9391326904297 85490.3046875 244.95135498046875 84378.0078125 244.96267700195312 97105.1015625 244.97412109375 107124.1328125 244.9854736328125 121488.8359375 244.99777221679688 122743.9765625 245.00930786132812 142777.8125 245.0198211669922 183119.15625 245.03323364257812 159368.421875 245.04324340820312 186471.546875 245.0535125732422 152692.453125 245.0936279296875 31099478.0 245.13722229003906 177879.640625 245.14816284179688 171821.234375 245.1585235595703 201901.296875 245.1721649169922 126848.5390625 245.18212890625 134657.21875 245.1938934326172 123513.015625 245.20562744140625 110424.3046875 245.21771240234375 91156.5625 245.22874450683594 90911.546875 245.2404327392578 84521.0546875 245.25230407714844 78183.90625 245.2633056640625 78174.1171875 245.27734375 58481.79296875 245.28640747070312 67598.578125 245.2981414794922 67334.2109375 245.3131561279297 45836.796875 245.3211212158203 57495.8828125 245.33338928222656 49639.203125 245.34796142578125 40856.88671875 245.35574340820312 53190.23046875 245.36944580078125 38393.25 245.37950134277344 42206.96484375 245.39163208007812 37678.74609375 245.40452575683594 31608.13671875 245.4144744873047 36153.8671875 245.42617797851562 33691.375 245.43992614746094 29547.26171875 245.44873046875 38414.76953125 245.46253967285156 26227.025390625 245.47230529785156 30750.224609375 245.49461364746094 34177.05859375 245.50767517089844 26185.978515625 245.53001403808594 25525.578125 245.54209899902344 23117.619140625 245.56455993652344 23105.009765625 245.5778045654297 19333.458984375 245.58885192871094 18617.3515625 245.61087036132812 19563.80859375 245.6232147216797 21678.255859375 245.63970947265625 16021.6064453125 245.65773010253906 18181.609375 245.670166015625 16956.310546875 245.712646484375 11480.3896484375 245.73658752441406 18005.408203125 245.98245239257812 10836.1923828125 245.9896240234375 12748.5654296875 246.01007080078125 18007.509765625 246.02114868164062 23084.828125 246.0427703857422 24310.900390625 246.05661010742188 25180.54296875 246.09678649902344 5707734.0 246.1237335205078 23726.302734375 246.14910888671875 49054.87890625 246.16000366210938 48717.328125 246.19700622558594 29377.2890625 246.20730590820312 60949.8359375 246.31378173828125 15300.115234375 246.3233184814453 27734.494140625 247.0985870361328 62091.73046875 260.3022766113281 15916.2275390625 271.2117614746094 36559.90234375 280.49609375 17770.224609375 280.57012939453125 13001.46875 283.8614196777344 34391.58203125 328.4733581542969 17532.74609375 328.6263427734375 13609.0703125 332.6359558105469 14557.26171875 339.98681640625 19455.814453125 340.7166748046875 47626.5703125 340.75396728515625 40618.41796875 354.2326354980469 41601.99609375 415.52276611328125 11643.3994140625 462.7565002441406 17486.060546875 482.15472412109375 33801.08984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677777 PEPMASS=513.175537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_alanine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_alanine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=FBDCJLXTUCMFLF-UHFFFAOYSA-N PUBMED=3398622.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677777 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677777 SCANS=807 131.27084350585938 5051.2666015625 133.01548767089844 10817.236328125 133.0690155029297 5968.83056640625 133.10409545898438 13036.548828125 133.1424102783203 8594.0771484375 166.59158325195312 6269.46337890625 183.96994018554688 5257.0615234375 187.1900177001953 5117.10693359375 191.08261108398438 15175.5947265625 191.109375 23989.09765625 191.12403869628906 18361.171875 192.35548400878906 10683.490234375 198.0858154296875 5553.81103515625 198.31439208984375 5029.119140625 198.6779022216797 5148.16357421875 198.69439697265625 11488.837890625 198.7484893798828 7798.44873046875 198.7725067138672 13927.5732421875 198.8428192138672 12844.41015625 198.93174743652344 9961.080078125 199.01416015625 6616.8544921875 199.4712371826172 11597.3203125 205.66941833496094 8806.552734375 207.17234802246094 4972.833984375 223.85084533691406 5467.7158203125 245.09336853027344 128032.03125 249.06468200683594 172942.328125 260.3008728027344 9608.4580078125 267.07537841796875 1028029.5 271.2505187988281 12492.171875 273.6127014160156 7954.39794921875 279.86260986328125 6223.29638671875 279.92559814453125 6334.62841796875 279.9759826660156 6452.90673828125 280.65869140625 6238.47998046875 283.8637390136719 15708.9921875 327.70556640625 4697.486328125 328.5924987792969 6699.75341796875 328.6567687988281 7272.43505859375 328.69476318359375 7155.9384765625 339.98272705078125 13029.0732421875 340.74029541015625 26009.85546875 354.28662109375 13042.3427734375 356.1246032714844 9955.431640625 384.5977478027344 7738.57666015625 402.6643371582031 5035.43212890625 410.8905334472656 8191.53125 412.726318359375 5619.05078125 426.604736328125 5583.162109375 444.95391845703125 4810.8984375 462.7595520019531 8421.60546875 465.8949890136719 5996.03759765625 482.227294921875 9612.880859375 484.0304260253906 6156.98583984375 509.2102355957031 4981.31787109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677778 PEPMASS=289.08252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677778 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677778 SCANS=696 66.0726547241211 6741.79443359375 70.63798522949219 5315.29248046875 71.01414489746094 8215.8486328125 71.11969757080078 4842.51220703125 71.44369506835938 11545.3515625 71.44847869873047 20148.748046875 71.4511947631836 5973.67529296875 71.45672607421875 9149.6923828125 71.46176147460938 9402.908203125 71.46651458740234 20967.650390625 71.47527313232422 17203.734375 71.4793701171875 16565.087890625 71.48285675048828 8340.6884765625 71.48641967773438 7757.8701171875 71.49064636230469 7344.18505859375 71.4945068359375 14804.0166015625 71.50263214111328 12706.7060546875 71.51123046875 7724.20703125 71.51483154296875 14192.6689453125 71.51890563964844 8205.2666015625 71.52460479736328 7025.62548828125 71.53341674804688 10494.330078125 71.55081939697266 10862.9267578125 71.5695571899414 7920.04638671875 85.2414321899414 7197.388671875 85.25507354736328 14853.30078125 85.26824951171875 6355.5869140625 86.24557495117188 5158.41650390625 88.04061126708984 56626.890625 95.10889434814453 4155.36376953125 95.11470031738281 10469.650390625 95.14380645751953 18832.34375 95.15592956542969 10848.65625 95.16188049316406 9287.3408203125 95.16740417480469 7256.7412109375 95.17280578613281 7036.32861328125 95.18025207519531 5619.37451171875 95.18637084960938 6573.173828125 95.2231674194336 12338.6787109375 95.24640655517578 9520.625 95.27339172363281 5544.08642578125 95.30239868164062 5391.4140625 101.63526916503906 4860.060546875 114.01952362060547 39509.2890625 115.00374603271484 105176.78125 128.04957580566406 5697.44580078125 130.06619262695312 103357.0546875 131.2322540283203 8478.7626953125 132.03018188476562 1039984.875 132.85870361328125 7568.9462890625 132.8818359375 10179.3251953125 132.92588806152344 12371.837890625 132.9628143310547 8725.5595703125 132.98800659179688 5943.119140625 133.00457763671875 9346.220703125 139.35009765625 5079.3203125 156.0452423095703 50253.1171875 166.49415588378906 6876.17822265625 173.07192993164062 244972.5 174.05580139160156 1046938.0 181.04653930664062 4703.35107421875 192.302734375 8625.869140625 195.23980712890625 5324.060546875 198.40493774414062 5031.19384765625 198.48971557617188 12121.37109375 198.52342224121094 8857.205078125 198.5638885498047 16884.857421875 198.6298828125 12766.6494140625 198.65914916992188 9275.6162109375 198.68667602539062 6218.12158203125 198.70584106445312 11688.89453125 199.56631469726562 10866.9248046875 205.5510711669922 8902.58984375 214.2606964111328 5682.48974609375 216.5162811279297 5274.67041015625 226.08026123046875 6723.3935546875 226.34991455078125 5296.36181640625 227.08155822753906 16629.326171875 245.0928192138672 303922.0 250.0594482421875 5814.09375 260.1477966308594 11808.7900390625 271.0718994140625 169953.46875 271.1335754394531 7229.36865234375 271.1796569824219 11684.2333984375 278.52777099609375 5105.62744140625 280.6904296875 6187.5146484375 281.2931823730469 6014.884765625 283.6661071777344 5791.68701171875 283.8620910644531 21326.908203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677779 PEPMASS=579.172729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677779 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677779 SCANS=689 149.1387939453125 4557.91259765625 169.4844512939453 4945.64990234375 173.0718231201172 16800.85546875 174.0558319091797 34038.546875 192.3065948486328 9051.30859375 198.47091674804688 15684.2412109375 198.50711059570312 9605.4140625 198.55162048339844 10484.9150390625 198.58897399902344 14956.646484375 198.6320343017578 10864.470703125 198.69773864746094 10980.5673828125 199.5665283203125 10154.4794921875 205.5457305908203 7653.9658203125 245.09262084960938 25805.162109375 250.2149200439453 6291.0791015625 260.1402893066406 8573.330078125 271.07244873046875 15271.091796875 271.1826477050781 14870.849609375 273.6139831542969 6930.978515625 280.38885498046875 6570.25048828125 280.54205322265625 4790.32666015625 281.510498046875 5224.578125 283.8651123046875 13511.095703125 284.5932312011719 5030.2548828125 288.986328125 20375.25 289.00335693359375 14460.6650390625 289.0167541503906 20463.431640625 289.0823059082031 2954457.5 289.13592529296875 15396.0244140625 289.1513671875 15392.8447265625 289.16534423828125 17021.5 289.18035888671875 14471.67578125 289.1961364746094 11238.66015625 289.20947265625 13886.603515625 289.26873779296875 10107.380859375 290.0852966308594 134799.890625 305.6210021972656 5907.251953125 328.0540771484375 7292.58984375 328.2337646484375 6952.80322265625 339.7742919921875 9912.06640625 340.99090576171875 10116.353515625 341.03448486328125 33121.96875 348.9502258300781 6109.271484375 354.1993103027344 14743.6455078125 462.473876953125 7780.025390625 462.6504211425781 5069.25146484375 474.96142578125 10701.552734375 482.10479736328125 12731.3486328125 482.21014404296875 5198.9013671875 518.2083740234375 4846.7216796875 573.7449951171875 17894.091796875 574.631591796875 5827.81201171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677780 PEPMASS=601.154602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677780 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677780 SCANS=687 198.43939208984375 6835.00537109375 198.45806884765625 12152.5517578125 198.47378540039062 8857.541015625 198.49313354492188 7093.0048828125 198.5193634033203 7483.06005859375 198.538818359375 7160.740234375 198.55775451660156 10091.45703125 198.57635498046875 12147.6015625 198.59596252441406 9795.95703125 198.6298065185547 9537.765625 198.6700897216797 5929.1953125 198.69912719726562 10336.4375 198.78289794921875 13510.7109375 198.85537719726562 5418.1455078125 199.48843383789062 5686.15966796875 199.5683135986328 12752.92578125 205.5493927001953 8015.927734375 240.55284118652344 5732.955078125 250.1811065673828 4733.00830078125 250.18858337402344 4871.72314453125 260.1493835449219 7317.62060546875 271.1627502441406 5421.25048828125 271.19451904296875 8063.78125 273.61383056640625 7983.57666015625 278.4530334472656 5578.947265625 280.1201477050781 5341.4375 283.8627624511719 16041.943359375 285.2806396484375 5417.962890625 289.0823059082031 295550.90625 293.05328369140625 24618.275390625 311.064453125 113716.7265625 328.1729736328125 6705.6533203125 328.22186279296875 7620.44287109375 328.36248779296875 6481.14990234375 328.4621887207031 4984.29345703125 339.7869567871094 10688.443359375 339.9739990234375 5072.4169921875 341.0256042480469 32844.7578125 341.07012939453125 4456.74169921875 341.083740234375 4557.78662109375 344.62615966796875 5178.8896484375 481.46185302734375 11600.8828125 482.1152648925781 6646.578125 482.3990173339844 5403.8095703125 486.128173828125 27964.353515625 519.8419799804688 5011.71533203125 551.76806640625 5542.955078125 573.81787109375 8549.6669921875 583.1417846679688 33758.2421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677781 PEPMASS=289.082672 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677781 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677781 SCANS=698 71.27152252197266 5303.83642578125 71.34904479980469 7055.76611328125 71.35618591308594 12277.7392578125 71.35816192626953 12513.58984375 71.36217498779297 5420.265625 71.3662338256836 17074.98828125 71.3724594116211 12957.318359375 71.37574768066406 19626.443359375 71.38280487060547 11694.298828125 71.38787841796875 19904.845703125 71.39256286621094 8588.0595703125 71.39694213867188 6355.890625 71.40064239501953 7214.59326171875 71.40689849853516 15544.5546875 71.4129409790039 7223.07861328125 71.41766357421875 6773.14453125 71.4231948852539 16077.580078125 71.4267807006836 5990.3154296875 71.44013214111328 10053.6455078125 71.4453353881836 5534.18701171875 71.44914245605469 6171.384765625 71.45653533935547 5396.615234375 71.46298217773438 8939.060546875 71.47956848144531 5741.0283203125 71.48358917236328 6257.63525390625 71.50201416015625 6552.37353515625 77.6464614868164 6016.84619140625 85.25886535644531 7882.294921875 85.26398468017578 8710.5615234375 85.276123046875 4913.048828125 88.04058074951172 89965.7578125 94.99364471435547 7870.8330078125 95.00667572021484 7637.18212890625 95.01219177246094 9601.9736328125 95.02145385742188 17920.142578125 95.03375244140625 14477.38671875 95.04159545898438 10630.5322265625 95.06828308105469 10943.0263671875 95.07836151123047 9280.9033203125 95.08653259277344 7338.9580078125 95.09426879882812 11358.5224609375 95.09915924072266 9338.197265625 95.12600708007812 9011.4267578125 95.15420532226562 6109.21044921875 95.17989349365234 6741.3876953125 114.01974487304688 55774.13671875 114.40914916992188 5418.87939453125 115.0038070678711 149351.9375 128.04962158203125 7477.85107421875 130.0662078857422 136349.890625 131.23094177246094 8004.6298828125 132.00489807128906 5482.7353515625 132.01004028320312 8352.6884765625 132.03021240234375 1451298.125 132.05459594726562 6810.04443359375 132.06011962890625 6161.62890625 132.70298767089844 10198.4677734375 132.71200561523438 10912.62890625 132.72940063476562 7732.6396484375 132.75086975097656 4318.22607421875 132.7586669921875 7092.08984375 132.77224731445312 6224.17724609375 132.78189086914062 9054.8857421875 132.80020141601562 8684.53125 132.8321075439453 8209.9462890625 132.9212188720703 7892.90087890625 156.04542541503906 66450.8359375 166.4976348876953 7268.91650390625 173.0719757080078 335569.15625 174.00323486328125 6611.2705078125 174.01400756835938 5685.73046875 174.02354431152344 8742.7431640625 174.02996826171875 5946.56201171875 174.0558319091797 1400883.625 192.30589294433594 11582.0546875 198.20826721191406 6439.07275390625 198.22886657714844 12235.95703125 198.26376342773438 9648.0517578125 198.29286193847656 6373.33984375 198.31588745117188 12010.251953125 198.3408966064453 8948.7333984375 198.36985778808594 6429.5244140625 198.38832092285156 11046.470703125 198.42762756347656 8322.5556640625 198.45362854003906 7206.19384765625 198.46856689453125 9062.37109375 198.4918212890625 9084.458984375 198.5500946044922 5329.78955078125 198.6507568359375 6544.21435546875 198.79380798339844 8170.416015625 199.58595275878906 14497.1396484375 205.5525360107422 7318.5498046875 227.08212280273438 18112.984375 233.92877197265625 4730.4326171875 234.70362854003906 4719.791015625 245.0927734375 407522.375 250.25685119628906 5415.28125 271.0720520019531 239500.6875 271.18170166015625 14268.458984375 273.6119384765625 9527.5439453125 280.3649597167969 6079.5830078125 283.86474609375 12081.4267578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677782 PEPMASS=579.172852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677782 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677782 SCANS=689 158.90293884277344 4993.21728515625 166.5017547607422 7970.705078125 171.77847290039062 5259.97802734375 173.07168579101562 10704.677734375 174.05531311035156 29021.43359375 186.04568481445312 6194.77099609375 190.93763732910156 4778.748046875 192.32229614257812 8009.6435546875 198.19473266601562 6309.82275390625 198.23399353027344 9677.0458984375 198.26559448242188 8457.93359375 198.32095336914062 11654.27734375 198.3422088623047 8623.26953125 198.3628387451172 6940.759765625 198.3824462890625 9811.5810546875 198.432373046875 9990.0703125 198.45465087890625 9608.4033203125 198.51351928710938 8404.1669921875 198.5406036376953 6143.4375 198.59292602539062 7018.6669921875 199.58609008789062 14074.88671875 205.5582733154297 10095.2900390625 245.09312438964844 17121.458984375 260.1598815917969 11794.408203125 271.07073974609375 12873.3671875 271.20208740234375 14980.6796875 273.609375 7972.6025390625 279.23956298828125 4934.85107421875 279.6200256347656 6091.77490234375 280.18865966796875 6141.30859375 280.21856689453125 6087.21826171875 280.48785400390625 6540.1064453125 283.86297607421875 14423.3994140625 288.943115234375 9093.333984375 288.95745849609375 12397.44921875 288.9727783203125 12592.0087890625 288.9876708984375 14260.775390625 289.0018615722656 18021.583984375 289.0356750488281 7924.42822265625 289.0823059082031 2827927.0 289.1351318359375 19995.302734375 289.1513671875 16212.4970703125 289.1653747558594 15063.3916015625 289.1801452636719 14866.86328125 289.256591796875 6377.24755859375 289.26885986328125 8673.044921875 290.08575439453125 84064.078125 297.2776794433594 4932.66552734375 306.6188049316406 5080.11962890625 327.8268127441406 7922.56005859375 327.95526123046875 4959.8212890625 327.9805603027344 4882.59228515625 331.4593200683594 5687.43798828125 339.7969055175781 14254.921875 340.9999084472656 7233.2275390625 341.0482177734375 35131.328125 354.2243957519531 17113.693359375 404.5060729980469 5506.8505859375 482.1463928222656 11141.2177734375 537.0025024414062 4673.68701171875 565.21142578125 8521.265625 573.7874755859375 19235.947265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677783 PEPMASS=601.154541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677783 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677783 SCANS=695 166.50067138671875 10013.62890625 173.2763214111328 5497.916015625 174.0536346435547 6783.3427734375 195.0548858642578 8941.76171875 198.1973419189453 6309.4560546875 198.2153778076172 10339.2958984375 198.23190307617188 11790.2763671875 198.2601318359375 10291.1884765625 198.27699279785156 6950.2978515625 198.31585693359375 10497.49609375 198.34104919433594 10366.7392578125 198.35992431640625 11515.5419921875 198.38372802734375 8906.841796875 198.45370483398438 8345.8095703125 198.4736328125 6591.56005859375 198.55563354492188 5468.544921875 198.79261779785156 7111.20654296875 199.5845184326172 11613.7841796875 205.55419921875 7694.6845703125 236.69239807128906 5512.82666015625 245.09173583984375 10460.3525390625 260.1541748046875 8153.12841796875 271.1844177246094 13610.205078125 272.0128173828125 5834.26025390625 281.71246337890625 5007.849609375 283.8626708984375 17953.583984375 287.6300964355469 5296.56201171875 289.0823059082031 526429.125 290.12127685546875 5573.37158203125 293.0538024902344 45742.43359375 311.0641174316406 237474.703125 327.7640075683594 7026.22802734375 327.81939697265625 7681.73291015625 327.9753112792969 5435.80712890625 337.956787109375 4962.3095703125 339.79534912109375 16780.802734375 341.03643798828125 36455.58984375 348.6147766113281 5991.13525390625 354.20147705078125 15515.4111328125 410.7895812988281 7040.46533203125 462.5003356933594 9834.607421875 482.105224609375 13079.748046875 486.1268310546875 44350.0859375 489.4440002441406 5196.38232421875 573.74658203125 21729.626953125 583.1390991210938 62101.39453125 591.9769287109375 5730.42333984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677784 PEPMASS=289.082733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677784 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677784 SCANS=713 69.55683898925781 4961.8798828125 71.01394653320312 21199.94921875 71.5722885131836 4599.107421875 71.58523559570312 7019.2626953125 71.58993530273438 10800.171875 71.59396362304688 7651.662109375 71.60375213623047 15311.7412109375 71.6056900024414 15062.6044921875 71.6098861694336 13504.400390625 71.61444854736328 7892.47998046875 71.62197875976562 8767.6474609375 71.62805938720703 21209.498046875 71.63479614257812 9017.0078125 71.63859558105469 21102.5546875 71.64263153076172 8916.013671875 71.64958190917969 9331.6083984375 71.65618133544922 7271.32470703125 71.661865234375 6065.560546875 71.66899108886719 11790.279296875 71.67888641357422 9750.830078125 71.68666076660156 12726.314453125 71.69609069824219 9830.0078125 71.70455932617188 7390.80078125 71.74047088623047 5080.06103515625 85.27046966552734 16438.037109375 86.59976196289062 5423.1396484375 88.04061126708984 269960.875 88.35516357421875 5261.04736328125 95.30248260498047 6455.8671875 95.32715606689453 13349.826171875 95.34007263183594 9322.90625 95.35350799560547 8035.50634765625 95.36129760742188 9190.4287109375 95.36683654785156 6551.25732421875 95.37190246582031 10352.6064453125 95.37699127197266 10639.525390625 95.38516998291016 6037.22998046875 95.39568328857422 6024.42724609375 95.41305541992188 4895.4404296875 95.4171371459961 4216.94677734375 95.42464447021484 11492.74609375 95.45222473144531 9568.96875 95.4651107788086 6624.173828125 95.47958374023438 6795.83349609375 110.02420043945312 7317.74755859375 114.01986694335938 146307.359375 115.00390625 412682.375 128.0509796142578 15468.8798828125 130.06639099121094 398353.875 131.93292236328125 4776.619140625 131.93746948242188 5020.34375 131.94595336914062 7549.01318359375 131.95516967773438 9485.2529296875 131.96446228027344 10776.4013671875 131.97344970703125 11717.1240234375 131.97906494140625 9791.22265625 131.9872589111328 16812.216796875 131.99713134765625 15150.2333984375 132.010498046875 20434.361328125 132.03030395507812 4182818.25 132.0474853515625 21842.73046875 132.052001953125 19952.884765625 132.06021118164062 18073.240234375 132.0693817138672 15761.6201171875 132.07867431640625 11926.501953125 132.08399963378906 9744.9521484375 132.0885772705078 8248.107421875 132.09716796875 9233.7119140625 132.10220336914062 8058.41162109375 132.10792541503906 5610.87060546875 132.11561584472656 7601.6689453125 132.1337890625 5248.6640625 133.1326904296875 8361.0078125 133.14755249023438 7396.25341796875 133.17886352539062 10806.404296875 133.19488525390625 5522.75634765625 133.20484924316406 5284.7177734375 133.21136474609375 12549.5712890625 133.2369384765625 9549.2861328125 133.2516632080078 6588.4990234375 133.28079223632812 7335.65185546875 135.10592651367188 4759.8076171875 156.04550170898438 209785.4375 166.5011444091797 8110.12158203125 173.07212829589844 942204.6875 173.92724609375 8582.0625 173.9369354248047 5380.58935546875 173.94570922851562 5401.5927734375 173.95486450195312 8649.6796875 173.96315002441406 6976.24560546875 173.9755096435547 11307.091796875 173.9800262451172 9237.80078125 173.9899139404297 14652.7314453125 174.0037384033203 17756.583984375 174.0167694091797 17956.744140625 174.02438354492188 22137.0078125 174.05592346191406 3891849.5 174.08505249023438 17390.92578125 174.09303283691406 20486.36328125 174.09864807128906 16937.388671875 174.10581970214844 14553.2783203125 174.11370849609375 14886.853515625 174.12025451660156 12641.330078125 174.1348876953125 12215.998046875 174.1557159423828 8683.646484375 174.16140747070312 6708.45556640625 174.1768035888672 9505.6552734375 175.968505859375 6944.943359375 192.33230590820312 9907.6171875 198.80287170410156 10262.6044921875 198.853515625 7174.958984375 198.87106323242188 10120.6494140625 198.8987274169922 5267.2919921875 198.94488525390625 10938.134765625 198.96615600585938 7956.2822265625 198.98080444335938 7574.49462890625 198.99453735351562 11856.646484375 199.01126098632812 5453.8505859375 199.04165649414062 14267.466796875 199.06982421875 9170.427734375 199.12530517578125 12176.79296875 199.5957794189453 10908.6923828125 205.55772399902344 8776.376953125 227.0821533203125 67980.8203125 239.5768280029297 4817.3447265625 245.09303283691406 1197014.875 245.14646911621094 6201.39453125 260.1597900390625 10256.1865234375 271.07220458984375 618169.375 271.2212219238281 11159.5244140625 273.6119384765625 9154.3779296875 279.0694580078125 6079.00830078125 280.3285217285156 5525.7890625 283.86444091796875 14442.1630859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677785 PEPMASS=579.172791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677785 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677785 SCANS=706 157.44723510742188 5283.61474609375 173.0713653564453 23218.521484375 173.58724975585938 6492.2421875 174.0554656982422 58274.1171875 192.3419952392578 5186.5478515625 198.80935668945312 5713.8232421875 198.8199920654297 4711.291015625 198.90455627441406 15876.595703125 198.94378662109375 9355.8193359375 198.96743774414062 7908.94384765625 198.98333740234375 12362.208984375 199.03033447265625 7770.7998046875 199.0442352294922 6878.3193359375 199.06809997558594 6214.890625 199.10845947265625 8923.2197265625 199.12356567382812 8827.267578125 199.18911743164062 5804.6572265625 199.20993041992188 8341.1494140625 199.26454162597656 5696.099609375 199.59713745117188 13958.083984375 200.93173217773438 4961.23779296875 203.77203369140625 5235.03564453125 205.5607147216797 11632.283203125 217.57293701171875 4607.63525390625 245.0928955078125 37498.5390625 256.896240234375 4240.90576171875 260.1623840332031 7852.85302734375 271.0718078613281 20442.646484375 271.2303771972656 13104.591796875 271.2752990722656 6224.779296875 279.84814453125 7557.09814453125 281.09918212890625 6132.49658203125 283.8627624511719 15347.787109375 283.9600830078125 5316.921875 288.8995666503906 11344.931640625 288.91259765625 17453.388671875 288.9287109375 14951.5927734375 288.9424133300781 20064.970703125 288.9591979980469 16699.302734375 288.9720764160156 24868.83984375 288.9875793457031 24666.4296875 289.00323486328125 26355.310546875 289.01678466796875 32511.8515625 289.03125 25697.841796875 289.08233642578125 4648446.0 289.1371154785156 25293.5703125 289.1505126953125 28248.837890625 289.1654968261719 27123.998046875 289.1803894042969 24109.294921875 289.1958312988281 20064.21484375 289.2095947265625 23531.1328125 289.2256774902344 15033.837890625 289.2400207519531 14939.60546875 289.25469970703125 14634.9189453125 289.2698669433594 12896.33984375 289.2840881347656 13763.5283203125 289.3006286621094 9164.52734375 289.3138427734375 11393.677734375 329.0119934082031 7822.7109375 329.1820373535156 6997.01416015625 329.21624755859375 5319.78662109375 339.80126953125 13385.2705078125 341.06585693359375 33667.0859375 354.2593688964844 13480.6875 410.8598937988281 8004.46435546875 462.50872802734375 6994.7626953125 482.1903991699219 13027.5341796875 573.8394775390625 20717.265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677786 PEPMASS=601.154785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677786 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677786 SCANS=707 169.5287322998047 4844.7919921875 188.8260955810547 4782.18603515625 192.36245727539062 10663.423828125 198.8025665283203 9546.4111328125 198.86154174804688 6310.224609375 198.8792724609375 9061.2734375 198.89407348632812 5951.09814453125 198.9130096435547 7061.43115234375 198.9534149169922 12418.8525390625 198.99624633789062 10948.4482421875 199.04598999023438 15930.9345703125 199.0740966796875 7181.76123046875 199.12892150878906 11384.7021484375 199.15281677246094 5262.40234375 199.59542846679688 10920.9990234375 205.56243896484375 7559.82421875 215.5507354736328 5626.16552734375 219.89990234375 5713.4384765625 228.26475524902344 5041.57861328125 260.1629333496094 6921.48876953125 271.2603454589844 13891.75 280.5341491699219 5662.1044921875 283.86328125 13013.5712890625 289.0823669433594 320638.4375 293.05328369140625 26014.494140625 311.0641174316406 147182.34375 328.7359619140625 7578.640625 328.8195495605469 5544.48095703125 328.8731384277344 7374.80126953125 328.9172668457031 8277.6552734375 329.0572814941406 7455.18408203125 339.8089599609375 14800.892578125 341.0185241699219 7963.2646484375 341.06768798828125 32032.986328125 341.173095703125 5119.0341796875 354.2989807128906 18089.02734375 410.9004211425781 7466.7958984375 462.5223083496094 8161.65478515625 482.2417297363281 15093.052734375 486.1262512207031 27674.58984375 550.1609497070312 6235.10302734375 565.2276611328125 8633.248046875 573.9022827148438 20177.671875 583.1407470703125 43058.93359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677787 PEPMASS=289.083649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677787 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677787 SCANS=694 66.99784088134766 5646.0185546875 69.6651611328125 6190.9970703125 71.01415252685547 17511.333984375 71.38802337646484 5673.78125 71.39336395263672 10997.943359375 71.40621185302734 15279.1337890625 71.41210174560547 19864.966796875 71.41970825195312 18546.744140625 71.42615509033203 14427.7763671875 71.43714904785156 12686.798828125 71.44295501708984 10581.9052734375 71.45623016357422 15978.923828125 71.45906829833984 16370.1142578125 71.46504974365234 11725.158203125 71.47093200683594 7091.96484375 71.47432708740234 6283.4287109375 71.48047637939453 11969.478515625 71.48892974853516 6424.93603515625 71.49805450439453 12850.0771484375 71.51541900634766 10406.4453125 71.53292846679688 7737.611328125 79.44628143310547 5226.560546875 83.6919937133789 5683.63720703125 85.1817398071289 17159.6171875 85.19605255126953 5554.22314453125 86.13238525390625 6193.271484375 88.04086303710938 193911.53125 95.04357147216797 7786.14453125 95.06857299804688 10795.7392578125 95.0843734741211 13240.400390625 95.10107421875 7588.56494140625 95.11453247070312 8174.69970703125 95.1295394897461 7120.0234375 95.13697052001953 9671.94921875 95.14981079101562 7249.4228515625 95.16348266601562 6986.35107421875 95.1731185913086 5675.61865234375 95.17774963378906 5741.671875 95.1873779296875 7016.27685546875 95.20043182373047 6669.9658203125 95.20596313476562 7799.416015625 95.24185943603516 6342.7939453125 95.27661895751953 4509.33203125 95.28105926513672 6200.72314453125 101.88555908203125 4720.46630859375 110.02494049072266 11538.826171875 114.02029418945312 134159.3125 115.00424194335938 322697.65625 128.05130004882812 11328.0859375 130.06680297851562 337922.96875 131.24815368652344 5158.1640625 131.95631408691406 6805.8369140625 131.96011352539062 10493.5478515625 131.96987915039062 7257.20166015625 131.97389221191406 11119.16015625 131.97911071777344 8721.6640625 131.98313903808594 12390.986328125 131.98870849609375 10420.447265625 131.99227905273438 16786.03515625 131.99703979492188 15212.5859375 132.00254821777344 14910.5625 132.0059051513672 23991.689453125 132.01092529296875 18596.39453125 132.0154571533203 12050.3740234375 132.03074645996094 3595831.5 132.04745483398438 21489.9453125 132.05184936523438 23413.388671875 132.05702209472656 16404.947265625 132.0609588623047 19887.451171875 132.0658416748047 14764.716796875 132.07061767578125 12347.7421875 132.0747528076172 14011.5068359375 132.07957458496094 11192.2236328125 132.0843505859375 9412.865234375 132.08853149414062 10832.9677734375 132.1125030517578 5197.8486328125 132.11599731445312 7648.2841796875 132.77500915527344 13766.4599609375 132.78616333007812 7452.65478515625 132.80026245117188 10239.798828125 132.81837463378906 7082.48291015625 132.82870483398438 6240.47314453125 132.84339904785156 5034.767578125 132.8536834716797 8787.103515625 132.86839294433594 8654.271484375 132.90560913085938 9480.2255859375 132.9473876953125 5282.9453125 132.95269775390625 4427.88330078125 134.9689178466797 5252.08251953125 137.60682678222656 5173.083984375 154.01376342773438 6690.83349609375 156.04595947265625 143404.828125 173.0725860595703 761467.6875 173.95187377929688 5229.5107421875 173.9569854736328 7284.19384765625 173.96524047851562 6470.849609375 173.97108459472656 8734.193359375 173.97813415527344 8529.849609375 173.99168395996094 11471.494140625 174.00535583496094 16909.83203125 174.0198516845703 16668.798828125 174.0262908935547 18716.9296875 174.0327606201172 9500.2197265625 174.0565185546875 3378975.25 174.0835418701172 16009.171875 174.08856201171875 21115.083984375 174.09774780273438 13874.833984375 174.10238647460938 16718.15234375 174.1097869873047 13139.76953125 174.1173095703125 10844.1455078125 174.12310791015625 10585.3486328125 174.13673400878906 13263.8681640625 174.1508331298828 7886.5224609375 174.16482543945312 7199.79736328125 174.69830322265625 6411.552734375 184.07688903808594 6346.076171875 192.32586669921875 9743.978515625 198.33184814453125 8900.2197265625 198.4102783203125 8501.3076171875 198.44532775878906 8573.142578125 198.48593139648438 9474.00390625 198.5365447998047 9984.5322265625 198.5579376220703 5500.265625 198.58230590820312 4949.2509765625 198.6162872314453 9840.3798828125 198.6375274658203 16119.5849609375 198.7185821533203 6494.2099609375 199.4175567626953 13748.6865234375 207.39869689941406 5133.74365234375 227.0831756591797 56957.8125 245.09384155273438 928003.875 260.1434631347656 7518.02294921875 260.17401123046875 4411.5283203125 260.6623229980469 5041.400390625 271.072998046875 512378.53125 271.20904541015625 16154.8173828125 274.7543029785156 4649.5185546875 278.7880859375 5292.607421875 280.8393859863281 4824.50390625 283.86358642578125 18448.14453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677788 PEPMASS=579.174622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677788 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677788 SCANS=700 154.89065551757812 4633.9677734375 158.3966827392578 5580.52880859375 166.49984741210938 8235.541015625 173.0718231201172 11101.0830078125 174.0563201904297 21236.576171875 191.66461181640625 4280.7197265625 198.31295776367188 13672.8310546875 198.33255004882812 11733.2353515625 198.35585021972656 6931.0986328125 198.3928985595703 14317.1552734375 198.44570922851562 5316.197265625 198.49063110351562 14471.2138671875 198.5127410888672 8558.8115234375 198.57156372070312 10384.958984375 198.5922088623047 7909.224609375 198.63771057128906 8307.0927734375 198.7247772216797 4595.859375 198.7368927001953 5139.3203125 199.4224090576172 12027.21875 200.95590209960938 5843.54248046875 229.43357849121094 5405.2919921875 245.0929718017578 17272.65625 260.1540832519531 9094.5859375 271.07562255859375 12924.02734375 271.2583312988281 9549.8583984375 275.6574401855469 4753.86474609375 275.74737548828125 5559.3046875 279.8488464355469 7892.8115234375 279.919189453125 5611.19384765625 283.8613586425781 12762.580078125 288.9877014160156 14075.2431640625 289.0018615722656 17833.05078125 289.017822265625 9766.5361328125 289.03179931640625 15439.6748046875 289.0831604003906 2461059.5 290.08673095703125 59808.6484375 327.77056884765625 6287.21630859375 327.81805419921875 6307.833984375 327.9393005371094 9393.658203125 327.9922790527344 6213.07421875 339.7962951660156 13643.091796875 340.68243408203125 34891.92578125 340.7222595214844 7935.18115234375 340.7948303222656 5712.16943359375 354.3014831542969 12891.1142578125 357.0915832519531 5428.91796875 367.4581298828125 5780.84375 410.89459228515625 6975.0302734375 462.4978942871094 10010.3974609375 474.9795837402344 9106.7158203125 482.2501220703125 8446.333984375 485.8646545410156 5562.52294921875 566.7158813476562 4654.36962890625 573.9129028320312 16130.162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677789 PEPMASS=601.156738 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677789 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677789 SCANS=697 166.48880004882812 7203.53173828125 191.0101776123047 6503.73291015625 191.0830535888672 18038.4765625 191.09654235839844 23295.89453125 191.11563110351562 27592.435546875 191.16542053222656 5243.10986328125 192.3445587158203 8310.0869140625 198.3259735107422 13693.2177734375 198.36972045898438 10792.72265625 198.40773010253906 11688.9111328125 198.43836975097656 6718.3056640625 198.4542694091797 5592.3056640625 198.47129821777344 10944.8291015625 198.50296020507812 10810.4208984375 198.52685546875 9362.3076171875 198.5487823486328 9777.0029296875 198.63485717773438 14834.5625 199.42189025878906 12094.0234375 205.54322814941406 8772.67578125 237.1911163330078 5035.373046875 248.16778564453125 4426.744140625 260.1423034667969 8091.22119140625 271.1963195800781 5371.36865234375 271.23455810546875 9603.36328125 271.2743225097656 6900.4375 280.189453125 7110.81396484375 280.8641662597656 4818.50634765625 280.8814697265625 4588.22216796875 283.8634338378906 18391.3359375 286.50909423828125 5688.28759765625 289.0830993652344 215484.890625 293.0529479980469 17475.880859375 311.0651550292969 96436.4609375 327.8032531738281 6623.52880859375 327.886474609375 6253.58203125 327.9744873046875 11873.212890625 328.0987243652344 7873.978515625 339.7760314941406 16527.037109375 340.72711181640625 36078.0234375 340.8301086425781 5706.86279296875 348.9846496582031 8109.07080078125 354.2648010253906 15340.689453125 393.6488952636719 4748.43603515625 410.8601989746094 7971.150390625 446.4123229980469 5467.705078125 446.56591796875 6534.54248046875 462.4683837890625 9897.53515625 475.0116882324219 8460.017578125 477.034423828125 5053.32666015625 482.1953430175781 12354.47265625 486.12994384765625 23712.875 520.646240234375 5104.48193359375 573.8546752929688 18265.7421875 583.1483764648438 26730.9453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677790 PEPMASS=289.083496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677790 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677790 SCANS=723 67.0650863647461 4281.15234375 71.39167022705078 6916.04296875 71.3964614868164 8342.3837890625 71.40203857421875 6916.4287109375 71.40605163574219 8809.0517578125 71.409423828125 11096.3046875 71.41354370117188 20917.86328125 71.42311096191406 15621.021484375 71.43145751953125 12845.3779296875 71.43578338623047 18696.517578125 71.44031524658203 7289.57666015625 71.4525375366211 16276.900390625 71.45928192138672 9310.6181640625 71.46379852294922 11407.275390625 71.47078704833984 14287.212890625 71.48167419433594 4523.50341796875 71.48805236816406 9837.9970703125 71.49092864990234 9393.7783203125 71.49781036376953 7134.9453125 71.50425720214844 4527.64501953125 71.50924682617188 10313.5849609375 71.52581787109375 7128.01611328125 73.19017791748047 5583.82421875 73.3336410522461 4894.173828125 85.16785430908203 6696.681640625 85.17887115478516 14265.8349609375 85.18974304199219 6226.884765625 88.04087829589844 52775.5 90.99098205566406 4854.9443359375 95.0696029663086 13906.076171875 95.07530212402344 8711.6494140625 95.08518981933594 12956.10546875 95.09737396240234 13629.169921875 95.10545349121094 9840.3779296875 95.12902069091797 14801.099609375 95.14122772216797 7665.966796875 95.16069793701172 10051.564453125 95.1880111694336 11255.6337890625 95.21514892578125 7848.11376953125 95.21949005126953 4604.638671875 95.24220275878906 7539.8037109375 99.77000427246094 4880.33544921875 114.02020263671875 38652.9609375 115.0040512084961 104032.75 130.06655883789062 96570.109375 131.26097106933594 7721.81201171875 132.0306396484375 1034168.9375 132.74737548828125 5116.064453125 132.7772674560547 7150.50146484375 132.78964233398438 5510.30810546875 132.80226135253906 6692.38330078125 132.81890869140625 11092.75390625 132.84747314453125 6163.88623046875 132.86260986328125 7111.7001953125 132.87054443359375 7042.42041015625 132.87631225585938 7373.4970703125 132.92054748535156 7714.287109375 141.0993194580078 4541.2705078125 142.84649658203125 5054.09033203125 156.0458526611328 50099.8125 158.9781951904297 4412.43115234375 166.4846649169922 4915.15771484375 166.50384521484375 8106.53125 169.51925659179688 4759.98828125 173.0724334716797 243986.59375 174.05641174316406 1033032.9375 174.08740234375 6427.697265625 174.09556579589844 6788.6572265625 192.32461547851562 5951.38427734375 192.34567260742188 10610.6923828125 192.39633178710938 5259.61962890625 194.7466583251953 4384.9853515625 198.3148956298828 8418.8408203125 198.33888244628906 6413.31005859375 198.35931396484375 11018.228515625 198.3974151611328 14093.2958984375 198.44940185546875 14109.8681640625 198.47340393066406 11053.177734375 198.5169219970703 14343.34375 198.53933715820312 7571.2373046875 198.55947875976562 12102.1640625 198.5983428955078 9347.318359375 198.62158203125 10895.958984375 198.66969299316406 8646.2060546875 199.40847778320312 14349.0888671875 205.560302734375 5785.0810546875 207.63095092773438 5023.5458984375 211.10838317871094 5151.01220703125 211.12655639648438 4731.064453125 227.08258056640625 12846.380859375 234.03555297851562 5880.12939453125 245.09364318847656 283518.34375 257.0687255859375 5374.310546875 260.1631164550781 7002.69580078125 260.35418701171875 5373.5703125 271.07275390625 158785.921875 271.23663330078125 13308.876953125 283.8637390136719 15223.169921875 284.0482482910156 5149.95166015625 290.6109619140625 5710.21240234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677791 PEPMASS=579.174438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677791 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677791 SCANS=711 149.89004516601562 4742.60205078125 166.49801635742188 7561.20068359375 173.0728302001953 9424.6884765625 173.59657287597656 7432.80126953125 174.05654907226562 32899.70703125 178.3809356689453 5239.8359375 183.14532470703125 5455.42138671875 198.3115234375 6276.8505859375 198.3396453857422 13923.322265625 198.35939025878906 6395.98486328125 198.37762451171875 9520.4130859375 198.38995361328125 6941.45068359375 198.42333984375 15048.3505859375 198.4551239013672 4834.70947265625 198.46600341796875 6812.345703125 198.49310302734375 11097.458984375 198.54159545898438 11285.0498046875 198.57081604003906 12867.953125 198.59666442871094 6116.89453125 198.61097717285156 5050.82080078125 198.6547088623047 6938.33642578125 198.68292236328125 4821.52978515625 199.4119415283203 12297.8623046875 205.55303955078125 9004.4033203125 215.3210906982422 5244.578125 245.0939483642578 35631.15625 260.14990234375 9625.5009765625 271.0718994140625 14106.80078125 271.20770263671875 5904.751953125 271.2489318847656 8026.10791015625 273.6114807128906 8133.91845703125 275.1387023925781 4809.53466796875 279.5129699707031 6017.48486328125 280.51336669921875 4453.53173828125 283.8616027832031 17618.634765625 288.8561096191406 5670.66796875 288.8683776855469 10836.658203125 288.9730224609375 14966.7724609375 288.98699951171875 22444.970703125 289.0180358886719 16703.998046875 289.0314636230469 24020.046875 289.0831604003906 3485305.5 289.1510314941406 20436.529296875 289.1657409667969 23231.392578125 289.1805114746094 17784.62109375 289.2111511230469 12133.7841796875 289.224609375 15684.4814453125 289.3136901855469 12818.44140625 290.0867614746094 77342.734375 316.2105712890625 5075.2568359375 327.8580627441406 4954.36669921875 327.9205017089844 6938.078125 327.9926452636719 6610.37451171875 339.7878112792969 14791.4169921875 340.73822021484375 33570.6875 340.7951965332031 5943.42529296875 340.8452453613281 7910.19287109375 354.2825622558594 8401.5263671875 365.1487121582031 5475.6953125 417.7432861328125 4798.29541015625 462.48614501953125 6757.90869140625 476.097900390625 4700.642578125 482.2123718261719 8366.0625 558.66552734375 5374.59814453125 573.7517700195312 5870.58837890625 573.8740234375 13736.0712890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677792 PEPMASS=601.156067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677792 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677792 SCANS=712 166.50079345703125 5826.0859375 191.10556030273438 7234.0625 191.11793518066406 6076.796875 192.36534118652344 7653.3759765625 195.05325317382812 14270.474609375 198.3353729248047 7251.57177734375 198.35646057128906 10689.8369140625 198.39407348632812 14549.0888671875 198.45016479492188 10616.2587890625 198.47372436523438 7661.4111328125 198.49635314941406 10453.060546875 198.51718139648438 11687.8984375 198.5640411376953 5037.734375 198.57635498046875 6068.89453125 198.6007843017578 10492.6298828125 198.615966796875 8192.8330078125 198.67861938476562 6011.81005859375 199.4088592529297 12014.6611328125 205.55706787109375 7797.326171875 239.3072509765625 5696.3427734375 245.0956268310547 6159.9345703125 260.1578674316406 11435.8671875 271.2007751464844 5591.80517578125 271.2314453125 4500.76416015625 271.2579650878906 12460.5693359375 280.5019226074219 6591.9248046875 283.8607177734375 15021.9072265625 289.0833740234375 629038.875 293.0546875 57424.98828125 311.065185546875 271472.09375 327.9556579589844 6125.18603515625 328.0487365722656 7358.13232421875 328.17596435546875 4946.34130859375 339.7987060546875 10924.57421875 340.7160949707031 6847.00048828125 340.75408935546875 32741.12109375 354.2923278808594 9494.32421875 364.26263427734375 6986.42138671875 387.2302551269531 6533.48974609375 402.1124572753906 5148.55419921875 410.89117431640625 7128.73779296875 424.9170837402344 5117.88671875 449.56011962890625 4616.0634765625 482.1710205078125 6654.56298828125 482.2166442871094 5999.3359375 482.6299133300781 4860.6748046875 486.1277160644531 62662.71484375 523.816162109375 6371.65478515625 565.2219848632812 10740.61328125 573.87890625 16350.1943359375 583.14306640625 90716.3984375 598.2925415039062 6388.1142578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677793 PEPMASS=289.083557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677793 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677793 SCANS=713 66.94596099853516 16451.58203125 67.1402816772461 14549.06640625 71.01421356201172 55703.359375 71.42801666259766 43934.6875 71.43132019042969 35209.72265625 71.44632720947266 89313.3828125 71.45350646972656 21620.056640625 71.45594787597656 20050.2890625 71.45930480957031 44017.69140625 71.4634780883789 30987.03515625 71.46733093261719 48020.19921875 71.47325134277344 20438.8515625 71.47843933105469 44837.45703125 71.48340606689453 23012.296875 71.48890686035156 28067.1796875 71.49504089355469 38510.33984375 71.50116729736328 34740.32421875 71.50557708740234 32792.44140625 71.50926208496094 35281.0703125 71.51811218261719 40069.7265625 71.52734375 36386.41796875 71.5356674194336 20922.880859375 71.55078125 25622.2109375 71.56948852539062 16944.005859375 73.50655364990234 22919.15234375 85.1669921875 21544.62890625 85.18036651611328 45694.58203125 86.35560607910156 17568.5546875 88.04082489013672 898703.0 95.08724212646484 32168.48046875 95.09326171875 34484.47265625 95.11461639404297 48996.38671875 95.13461303710938 53333.83984375 95.14111328125 35766.42578125 95.15595245361328 18506.623046875 95.16243743896484 28895.4140625 95.172607421875 32302.517578125 95.18831634521484 23780.205078125 95.20326232910156 40262.58203125 95.21333312988281 27837.859375 95.23051452636719 17432.90234375 95.25789642333984 21200.0625 96.97407531738281 16116.9931640625 97.4914321899414 16320.4580078125 110.02530670166016 42287.9140625 114.02017211914062 558461.125 115.0041732788086 1434959.5 128.05059814453125 80084.78125 130.06674194335938 1367568.25 131.943115234375 18457.146484375 131.94630432128906 30781.30078125 131.95172119140625 22685.583984375 131.95550537109375 33646.3125 131.96505737304688 31888.087890625 131.96932983398438 42109.8828125 131.97430419921875 39637.78125 131.97860717773438 44875.875 131.98355102539062 41733.875 131.98861694335938 45971.09765625 131.99217224121094 70668.2734375 131.99742126464844 58156.484375 132.0016326904297 75334.25 132.00619506835938 78329.0078125 132.01124572753906 72973.9453125 132.0147247314453 79123.3984375 132.03067016601562 14678534.0 132.0479736328125 68610.703125 132.05189514160156 87285.4375 132.0568084716797 70497.46875 132.06097412109375 75892.171875 132.0658721923828 59645.125 132.070556640625 50338.46484375 132.0746612548828 59393.31640625 132.08009338378906 38473.140625 132.0839385986328 45036.9765625 132.08865356445312 40237.66796875 132.09361267089844 32904.0 132.09812927246094 30518.720703125 132.10223388671875 43533.9140625 132.11131286621094 36637.8203125 132.1160888671875 28618.06640625 132.12112426757812 24120.439453125 132.12522888183594 23684.171875 132.83267211914062 17275.58984375 132.84408569335938 44870.5625 132.86781311035156 36828.52734375 132.88009643554688 21309.1015625 132.88551330566406 25127.357421875 132.9031982421875 24260.13671875 132.91366577148438 22793.44921875 132.9345703125 36128.0625 132.98251342773438 29904.91015625 135.79949951171875 15309.8681640625 136.3647003173828 17627.740234375 140.91705322265625 19322.73828125 156.04586791992188 670985.0 168.38426208496094 18904.591796875 173.07254028320312 3201726.25 173.88885498046875 17845.181640625 173.8946075439453 21676.720703125 173.94256591796875 34704.49609375 173.9554901123047 28271.037109375 173.9639129638672 33201.515625 173.9713592529297 34623.84765625 173.9780731201172 35353.796875 173.99142456054688 49120.39453125 174.00570678710938 56348.03125 174.01303100585938 61014.4140625 174.0202178955078 61276.48046875 174.02760314941406 63324.25 174.0320587158203 67966.296875 174.05642700195312 13505754.0 174.08839416503906 71005.84375 174.0960693359375 61638.921875 174.10231018066406 62630.015625 174.11590576171875 49033.6328125 174.1233673095703 45866.81640625 174.1315155029297 31625.662109375 174.1377410888672 30926.26953125 174.14401245117188 34620.44921875 174.1515350341797 26927.08203125 174.1649932861328 25467.591796875 174.1787567138672 29505.064453125 174.18612670898438 21630.751953125 174.19488525390625 16198.6318359375 174.19943237304688 18589.544921875 185.0699920654297 21796.166015625 192.3616485595703 32750.982421875 198.42724609375 39469.875 198.44837951660156 35644.5546875 198.47154235839844 24893.765625 198.5015106201172 37399.2890625 198.53396606445312 46180.49609375 198.5448760986328 32777.046875 198.6046600341797 23898.548828125 198.64024353027344 45471.8203125 198.682861328125 30781.1484375 199.4237823486328 55451.015625 205.5672149658203 33106.92578125 214.32676696777344 19094.5 225.63389587402344 18108.498046875 227.08294677734375 200028.265625 239.24009704589844 18778.1953125 245.0937042236328 3990861.75 260.17181396484375 33803.5625 262.6793212890625 16346.2744140625 267.62762451171875 19142.548828125 271.0728454589844 2117021.0 271.2584228515625 54202.48828125 273.60986328125 16610.7890625 278.41607666015625 20223.888671875 280.5345458984375 20905.51953125 283.8638916015625 58728.05078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677794 PEPMASS=579.174133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677794 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677794 SCANS=710 152.39999389648438 4624.3310546875 152.85354614257812 5546.18017578125 166.51304626464844 7775.72314453125 169.0756072998047 4730.744140625 173.07205200195312 6606.8037109375 174.05615234375 19331.685546875 178.9193572998047 4919.162109375 191.01316833496094 5659.32275390625 191.10243225097656 26244.328125 191.12225341796875 30395.0703125 191.1510772705078 12338.7060546875 192.3615264892578 8905.9521484375 198.4622802734375 15677.197265625 198.4825897216797 6988.93212890625 198.51239013671875 7868.97509765625 198.54306030273438 17254.62890625 198.5621795654297 11106.16796875 198.61050415039062 14787.4072265625 198.6370086669922 6620.04541015625 198.68336486816406 4866.08984375 198.6951904296875 8539.1728515625 199.42784118652344 11649.1298828125 205.56861877441406 7595.88818359375 245.0936279296875 16910.6875 260.1749572753906 7568.861328125 271.25970458984375 15970.9853515625 275.65533447265625 5323.92724609375 277.5281066894531 5648.7177734375 278.35845947265625 4632.0126953125 278.5419616699219 6904.05517578125 283.86163330078125 18456.267578125 289.0832214355469 1946438.0 328.196044921875 10491.51953125 328.3222961425781 6373.2978515625 339.81866455078125 11922.4765625 340.7165222167969 34900.46484375 354.2994689941406 19218.6953125 410.9010009765625 6724.1630859375 419.76849365234375 4460.091796875 462.5312805175781 9942.1435546875 475.0046691894531 6976.34423828125 482.2428894042969 10766.62109375 512.3079223632812 5385.224609375 514.9979248046875 6137.17822265625 573.903564453125 21327.861328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677795 PEPMASS=601.156921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indole_acetyl_aspartic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indole_acetyl_aspartic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=446620.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677795 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677795 SCANS=717 158.98289489746094 7372.00830078125 181.2390899658203 5491.90380859375 192.34158325195312 7672.5185546875 198.42825317382812 9651.9267578125 198.4532470703125 17586.306640625 198.48631286621094 6641.9619140625 198.49928283691406 5159.22314453125 198.53213500976562 12967.779296875 198.55555725097656 9645.115234375 198.59231567382812 13908.6865234375 198.6225128173828 7301.23486328125 198.67250061035156 10643.873046875 198.791259765625 5595.0771484375 199.42137145996094 10907.349609375 231.36404418945312 5156.84912109375 234.2560577392578 5287.24951171875 244.04483032226562 4585.732421875 245.0943603515625 7900.9755859375 250.32473754882812 5505.96337890625 260.1761474609375 8910.8642578125 271.23455810546875 12176.9423828125 273.6103820800781 8260.7724609375 279.4103698730469 5067.51611328125 279.6190185546875 7958.39990234375 280.5087585449219 5453.591796875 280.5752868652344 5016.41162109375 283.8641357421875 12174.3603515625 289.083251953125 303831.0625 293.05499267578125 24124.001953125 311.065185546875 143736.6875 328.1772155761719 8629.52734375 339.82073974609375 13208.6103515625 340.7277526855469 32289.85546875 354.2721252441406 13636.1279296875 410.8607177734375 6519.474609375 446.68035888671875 6039.36962890625 455.62786865234375 5195.4736328125 462.532470703125 8401.8720703125 482.19415283203125 9693.08203125 486.1286315917969 33810.35546875 503.1876220703125 4748.84716796875 573.8551025390625 16802.716796875 583.14208984375 43300.7734375 585.73486328125 5992.69189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677796 PEPMASS=212.001953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677796 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677796 SCANS=580 55.78368377685547 13701.9765625 55.78694534301758 18392.646484375 55.79045104980469 21626.306640625 55.79595947265625 26702.212890625 55.79836654663086 24174.673828125 55.80269241333008 31090.52734375 55.80876541137695 15100.048828125 55.812278747558594 26338.0390625 55.817256927490234 18059.353515625 55.823150634765625 28107.150390625 55.8254280090332 30065.544921875 55.83425521850586 8269.3232421875 55.837806701660156 16645.5 55.84708786010742 20080.654296875 55.85011291503906 18899.587890625 55.85385513305664 8671.068359375 55.8565673828125 6676.58984375 55.85958480834961 12083.740234375 55.862117767333984 13129.60546875 55.86625671386719 12108.0458984375 55.86861038208008 9792.875 55.87425994873047 5822.68212890625 55.878631591796875 13119.919921875 55.88090515136719 9331.5263671875 55.88551712036133 4913.04345703125 55.890018463134766 8562.798828125 55.89326095581055 7131.53955078125 55.9027099609375 9693.8525390625 55.914955139160156 5150.93896484375 57.55948257446289 4945.3447265625 67.17375183105469 6064.2861328125 67.79348754882812 5428.9248046875 71.64852905273438 5139.03125 71.65301513671875 11655.5078125 71.65745544433594 7347.5439453125 71.661376953125 4945.68359375 71.664794921875 15846.0205078125 71.67220306396484 20821.759765625 71.6812973022461 12591.890625 71.68582916259766 8028.7216796875 71.68980407714844 9342.267578125 71.69590759277344 10213.2646484375 71.70003509521484 16432.185546875 71.70761108398438 6909.181640625 71.7135009765625 9709.9140625 71.7184829711914 7564.5673828125 71.7225570678711 11672.1298828125 71.73143005371094 7233.5751953125 71.7364273071289 12251.4814453125 71.74002075195312 7633.0 71.74613189697266 8964.494140625 71.76127624511719 7762.2685546875 71.76329803466797 8176.013671875 71.78136444091797 6978.1640625 71.78597259521484 5807.91162109375 71.79627990722656 4189.640625 71.79838562011719 4884.833984375 79.95755004882812 85275.1171875 80.96532440185547 298950.65625 81.19506072998047 4549.70458984375 84.09290313720703 4736.43798828125 85.24849700927734 5222.3388671875 85.25990295410156 9530.580078125 85.26245880126953 9516.703125 85.27348327636719 7014.1689453125 85.97938537597656 4954.20263671875 88.34215545654297 6892.408203125 90.96507263183594 5081.1259765625 93.46459197998047 5053.2080078125 95.38282012939453 4639.71142578125 95.39102935791016 6877.40576171875 95.40827178955078 12577.5126953125 95.41873931884766 12000.7177734375 95.42488098144531 5931.45458984375 95.43431091308594 8249.90234375 95.45028686523438 7705.033203125 95.45527648925781 7590.72705078125 95.4680404663086 7347.94580078125 95.47830200195312 11806.849609375 95.4850845336914 7222.5029296875 95.4910888671875 8757.974609375 95.49565887451172 8694.6865234375 95.5059814453125 10120.9609375 95.51779174804688 8044.74658203125 95.52523040771484 7964.73779296875 95.54412078857422 6881.6494140625 95.55064392089844 5741.31103515625 95.55467987060547 6624.47412109375 99.3875732421875 5806.2353515625 99.7621841430664 5541.7490234375 110.22845458984375 5058.1806640625 117.682373046875 5272.35107421875 131.2298126220703 9491.62109375 132.04542541503906 65387.640625 132.37362670898438 5012.892578125 133.2593231201172 6677.5048828125 133.27694702148438 6456.0732421875 133.28700256347656 8817.0400390625 133.3029327392578 10106.6845703125 133.33871459960938 7672.66064453125 133.357177734375 12060.5400390625 133.40585327148438 4712.93701171875 133.42153930664062 7357.0283203125 133.46832275390625 5674.0263671875 141.55665588378906 4600.689453125 142.82278442382812 4565.79248046875 166.4384765625 5450.91650390625 174.09678649902344 5294.68212890625 185.8443145751953 5458.48193359375 192.29881286621094 8890.546875 199.05007934570312 7509.74462890625 199.0730438232422 8457.48046875 199.0908966064453 7283.28515625 199.10458374023438 13837.9423828125 199.12571716308594 7630.3291015625 199.14163208007812 8571.791015625 199.1657257080078 6637.27099609375 199.184326171875 11183.140625 199.2078857421875 7922.6611328125 199.2346954345703 8981.287109375 199.31454467773438 8926.888671875 199.4195556640625 7327.1923828125 199.55677795410156 9637.5087890625 205.47865295410156 7513.4638671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677797 PEPMASS=425.011169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677797 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677797 SCANS=588 130.4615478515625 5403.91943359375 130.51907348632812 4655.58837890625 131.22598266601562 10164.60546875 133.2625732421875 11215.4716796875 133.2831268310547 6623.5458984375 133.289794921875 4375.826171875 133.30746459960938 6053.88623046875 133.3265380859375 7748.337890625 133.34706115722656 8276.705078125 133.3596649169922 9369.619140625 133.37493896484375 5282.232421875 133.3830108642578 6574.21826171875 133.4189453125 6136.3017578125 136.27481079101562 5803.23681640625 137.687255859375 4784.7001953125 147.72329711914062 4515.53515625 164.77023315429688 5138.64990234375 166.43980407714844 7180.39501953125 192.29705810546875 11954.5771484375 198.7726593017578 8641.53515625 199.05699157714844 12395.4912109375 199.1437530517578 10455.9697265625 199.18048095703125 9520.53515625 199.22039794921875 5260.13037109375 199.23582458496094 12009.46484375 199.253662109375 6804.73291015625 199.31924438476562 10976.1328125 199.32997131347656 7610.48583984375 199.41506958007812 5058.3388671875 199.43374633789062 5405.7626953125 199.48098754882812 5939.123046875 199.55819702148438 9112.3837890625 212.00152587890625 36656.7890625 232.15467834472656 5006.78369140625 260.0609130859375 11244.271484375 267.1650390625 6234.22412109375 271.170166015625 15830.0458984375 283.8631896972656 19556.361328125 313.56732177734375 4791.791015625 328.99298095703125 5711.787109375 329.3775634765625 7735.53662109375 339.6723937988281 11439.8310546875 341.0309753417969 30425.251953125 348.9453125 8659.3466796875 354.1804504394531 16781.556640625 384.57757568359375 6010.2021484375 405.73455810546875 5307.072265625 410.7550354003906 5938.548828125 415.41815185546875 5371.4169921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677798 PEPMASS=446.992432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677798 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677798 SCANS=591 114.89630889892578 5730.080078125 121.22355651855469 4577.30859375 126.28716278076172 4783.46337890625 133.2422637939453 6261.07470703125 133.2634735107422 9059.5576171875 133.28907775878906 13791.451171875 133.30271911621094 7313.50146484375 133.33309936523438 8199.8662109375 133.34608459472656 9356.2451171875 133.3573455810547 7798.8935546875 133.3877716064453 6902.76171875 133.40406799316406 5740.27001953125 152.1103515625 4559.6904296875 188.50051879882812 5396.236328125 192.25906372070312 5306.71826171875 198.77479553222656 9038.90234375 198.8569793701172 6464.1572265625 199.0123291015625 5657.44921875 199.02670288085938 4936.80419921875 199.03811645507812 6606.31884765625 199.05520629882812 10658.880859375 199.09600830078125 11879.2646484375 199.12547302246094 10220.9775390625 199.1510772705078 11513.4609375 199.2001190185547 4317.423828125 199.22158813476562 13632.771484375 199.2933349609375 8180.19970703125 199.30572509765625 7718.38818359375 199.3870086669922 8117.0068359375 199.45555114746094 7383.93701171875 199.55870056152344 10797.7548828125 205.4814453125 7386.64697265625 211.69046020507812 4662.4072265625 212.0019989013672 22027.90625 217.9849395751953 4385.74853515625 255.20291137695312 5310.44873046875 255.6740264892578 5060.87451171875 260.0615234375 12427.6845703125 271.0936584472656 10713.8583984375 271.1112365722656 7431.611328125 275.8665771484375 5329.642578125 276.1478576660156 4870.13330078125 279.59930419921875 5238.36376953125 279.7246398925781 5094.25390625 280.3123779296875 6816.05029296875 283.8630676269531 14978.5986328125 291.06732177734375 4805.5322265625 293.4568786621094 4975.64306640625 329.20599365234375 7547.72509765625 339.67425537109375 11369.30078125 340.9757995605469 5916.78173828125 341.0283508300781 32996.6328125 341.07989501953125 7157.64404296875 341.12939453125 6406.328125 354.0801086425781 14709.4560546875 365.234130859375 5660.22998046875 404.9838562011719 5313.88037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677799 PEPMASS=212.001877 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677799 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677799 SCANS=588 55.80870819091797 9054.8427734375 55.812591552734375 4646.93896484375 55.82054138183594 24782.82421875 55.824031829833984 16123.9521484375 55.832183837890625 29977.177734375 55.84074020385742 19339.990234375 55.84397506713867 15479.888671875 55.84769058227539 13875.21875 55.85054397583008 32060.57421875 55.853607177734375 26169.3359375 55.85797882080078 13669.9384765625 55.860260009765625 13568.966796875 55.862648010253906 15634.54296875 55.866607666015625 11744.3115234375 55.86940383911133 15970.560546875 55.87497329711914 18923.720703125 55.87860107421875 14080.3564453125 55.88119125366211 8052.7939453125 55.88446807861328 13704.3720703125 55.887847900390625 14464.9716796875 55.89094924926758 10881.705078125 55.89303207397461 4673.57080078125 55.89637756347656 18446.525390625 55.90040969848633 9718.345703125 55.90297317504883 8598.1796875 55.90807342529297 11971.09375 55.91265106201172 8958.1572265625 55.92069625854492 11462.576171875 55.927337646484375 6171.36767578125 55.93281936645508 7469.10302734375 55.94478988647461 5542.115234375 60.06450271606445 5647.97216796875 70.98359680175781 4523.4951171875 71.69176483154297 9848.4931640625 71.6961669921875 11435.841796875 71.70125579833984 6062.482421875 71.7090835571289 18689.439453125 71.71430969238281 16099.3603515625 71.7216567993164 10773.9267578125 71.72782897949219 9850.57421875 71.73568725585938 19632.193359375 71.74029541015625 5849.89697265625 71.74259185791016 9931.2373046875 71.74628448486328 12846.3125 71.75291442871094 15004.3134765625 71.75923156738281 8879.431640625 71.76290130615234 6032.05859375 71.77169799804688 12728.8740234375 71.77977752685547 6252.8125 71.78394317626953 7538.7373046875 71.79046630859375 10109.3408203125 71.79750061035156 10838.892578125 71.8019790649414 6888.41455078125 71.80809783935547 6709.01611328125 71.81765747070312 6784.78369140625 71.8254623413086 5313.38916015625 74.19312286376953 5843.15087890625 79.9574966430664 82772.390625 80.96533203125 343756.375 85.23085021972656 4468.67529296875 85.23822021484375 11123.603515625 85.2506332397461 10163.1201171875 86.61087799072266 6300.8583984375 90.43479919433594 4972.00048828125 95.21920013427734 5877.74072265625 95.29104614257812 4198.40234375 95.45093536376953 10424.9921875 95.4617691040039 6489.5380859375 95.46818542480469 14387.9892578125 95.47858428955078 9805.2255859375 95.48380279541016 10746.9423828125 95.49333190917969 12414.9287109375 95.49959564208984 8990.25 95.51483154296875 10451.9169921875 95.51966857910156 6570.82861328125 95.52581787109375 7623.2294921875 95.53089141845703 7806.6103515625 95.53850555419922 5418.17919921875 95.5562973022461 5674.48974609375 95.56101989746094 7039.412109375 95.57151794433594 8094.22119140625 95.58856201171875 8414.501953125 95.60091400146484 6540.4833984375 95.61491394042969 6343.697265625 95.67884063720703 5449.15087890625 123.68233489990234 4957.41552734375 129.41357421875 4749.20654296875 131.21751403808594 8868.4140625 132.04534912109375 73277.4609375 133.32815551757812 8280.142578125 133.35227966308594 8678.1669921875 133.37020874023438 9726.0732421875 133.41357421875 7010.65966796875 133.42572021484375 7469.51171875 133.43862915039062 10662.234375 133.4830780029297 8943.9580078125 133.49842834472656 5146.8701171875 147.58935546875 4985.20947265625 164.75889587402344 6176.4326171875 166.4426727294922 5984.9482421875 172.6947784423828 5099.70947265625 192.282958984375 11092.443359375 198.7595672607422 6624.37939453125 199.1853485107422 10101.365234375 199.21786499023438 12789.7685546875 199.2340545654297 5208.3251953125 199.24468994140625 4888.39404296875 199.2770233154297 12237.189453125 199.29808044433594 5632.77685546875 199.34449768066406 13949.2763671875 199.38783264160156 8145.85791015625 199.42466735839844 11958.0380859375 199.50694274902344 10615.0322265625 199.54763793945312 9315.3720703125 205.4846649169922 6820.892578125 205.62974548339844 4840.0673828125 208.15017700195312 4468.29345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677800 PEPMASS=425.011444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677800 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677800 SCANS=602 106.38843536376953 5265.17041015625 131.2281036376953 5154.52685546875 133.34283447265625 5749.8984375 133.3557586669922 8853.3125 133.36834716796875 7393.7255859375 133.3788604736328 10224.5341796875 133.39523315429688 8275.9658203125 133.4030303955078 4390.36328125 133.41285705566406 11522.7587890625 133.4221649169922 7490.17919921875 133.447998046875 8767.044921875 133.4924774169922 7205.3994140625 133.5105438232422 5817.94580078125 137.55990600585938 5260.8291015625 147.58998107910156 5026.17822265625 166.44581604003906 7484.73486328125 177.34031677246094 5281.09814453125 178.28536987304688 4747.1005859375 179.41571044921875 4796.130859375 183.5831756591797 5404.14697265625 186.92276000976562 4732.02099609375 192.2962188720703 7927.74755859375 198.76058959960938 10759.1337890625 199.16110229492188 6227.69287109375 199.187255859375 9844.0771484375 199.20733642578125 10826.1787109375 199.22927856445312 6736.3486328125 199.2427978515625 6826.47509765625 199.2618408203125 9645.1904296875 199.29238891601562 13642.7216796875 199.31048583984375 7272.828125 199.35556030273438 14116.166015625 199.4383087158203 9040.5263671875 199.52108764648438 5130.10009765625 199.54933166503906 12251.376953125 205.48898315429688 8423.9013671875 212.00213623046875 9040.9912109375 221.3809814453125 5389.0712890625 222.39529418945312 4982.79150390625 231.00828552246094 5442.99755859375 260.0718688964844 10290.9990234375 271.16741943359375 12949.3876953125 273.6131591796875 8829.2041015625 281.4031066894531 4648.40673828125 283.3962097167969 4720.2890625 283.86248779296875 20590.783203125 329.32745361328125 6086.00439453125 329.42803955078125 8419.1748046875 329.5677490234375 7074.3388671875 339.683349609375 12698.412109375 340.92877197265625 8257.2294921875 340.9765625 34545.52734375 341.0829772949219 6940.50146484375 348.9693298339844 4641.931640625 354.073486328125 6262.43408203125 354.1785888671875 13862.4775390625 407.119140625 5200.34521484375 420.0208740234375 5498.54150390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677801 PEPMASS=446.992828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677801 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677801 SCANS=598 131.22198486328125 6590.6318359375 133.34666442871094 7178.77197265625 133.36859130859375 8509.5361328125 133.390380859375 8967.6572265625 133.41452026367188 5073.11328125 133.4193572998047 4796.58740234375 133.44830322265625 10688.68359375 133.49484252929688 6440.95751953125 133.53887939453125 5882.0830078125 134.69448852539062 4947.45751953125 158.28799438476562 5066.86767578125 166.36740112304688 5022.9892578125 166.44302368164062 7458.2001953125 182.9541015625 4542.24365234375 198.75900268554688 7671.64453125 199.19088745117188 6476.6484375 199.22293090820312 11992.677734375 199.25350952148438 10755.955078125 199.29368591308594 10891.7529296875 199.32537841796875 6885.99169921875 199.3564910888672 10450.8642578125 199.39639282226562 6632.98779296875 199.41928100585938 6783.8427734375 199.43690490722656 11097.5517578125 199.5183563232422 8994.9609375 199.54945373535156 17139.353515625 212.00193786621094 38131.703125 240.02639770507812 7034.22607421875 260.0673522949219 8360.078125 271.157958984375 11500.384765625 279.1187438964844 7157.32568359375 279.6919860839844 5333.1259765625 280.4837951660156 7375.61279296875 281.0726318359375 7524.68017578125 283.8642272949219 14285.611328125 329.43634033203125 6508.0322265625 329.5605163574219 7105.2939453125 329.98583984375 5777.70556640625 339.681884765625 14067.86328125 339.8280029296875 5155.84619140625 340.9316101074219 32552.9609375 340.9776611328125 9271.201171875 341.8091125488281 5897.482421875 343.0649719238281 5041.0166015625 354.16796875 17427.29296875 364.4020690917969 5175.6591796875 410.7399597167969 6590.46533203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677802 PEPMASS=212.001801 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677802 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677802 SCANS=564 55.8631706237793 10232.31640625 55.865142822265625 4528.77880859375 55.870975494384766 13709.4267578125 55.875526428222656 22397.435546875 55.87739181518555 21644.41796875 55.88274002075195 15832.619140625 55.88871383666992 29573.41796875 55.8928108215332 12472.2529296875 55.89824295043945 19155.431640625 55.90216064453125 26219.388671875 55.908416748046875 11597.4169921875 55.911094665527344 14506.96875 55.91494369506836 21493.849609375 55.91982650756836 19668.814453125 55.923824310302734 8414.5322265625 55.927024841308594 14670.880859375 55.932674407958984 6292.205078125 55.93732452392578 12631.4794921875 55.94040298461914 13656.0224609375 55.942604064941406 14388.6005859375 55.94923782348633 11425.4453125 55.952274322509766 16417.814453125 55.95486068725586 15685.099609375 55.961307525634766 7084.9296875 55.96433639526367 12203.7197265625 55.967079162597656 14609.5615234375 55.977149963378906 6547.23876953125 55.97942352294922 8560.8349609375 55.986751556396484 6147.068359375 55.991493225097656 6803.45654296875 56.44702911376953 4579.203125 62.96003723144531 4835.3759765625 71.76032257080078 9716.6005859375 71.76548767089844 17046.404296875 71.76889038085938 7317.77587890625 71.77728271484375 12635.6162109375 71.78274536132812 20436.693359375 71.78668975830078 6372.66748046875 71.79676818847656 13797.2939453125 71.80296325683594 13857.5341796875 71.81163787841797 11745.9716796875 71.81537628173828 5030.71240234375 71.8196029663086 14113.9990234375 71.83914184570312 10075.681640625 71.85714721679688 13479.841796875 71.87503814697266 11700.3388671875 71.89290618896484 8889.4208984375 74.80506134033203 4813.6103515625 78.1622543334961 5452.60107421875 79.95748138427734 115600.1640625 80.9653091430664 493158.25 85.23932647705078 6432.97021484375 85.24693298339844 17966.41015625 86.72186279296875 5282.9345703125 95.5261001586914 7353.26318359375 95.53715515136719 5522.4755859375 95.54176330566406 8789.142578125 95.56271362304688 12468.35546875 95.56797790527344 15963.763671875 95.58426666259766 8815.056640625 95.59423065185547 5776.6787109375 95.60684967041016 12395.67578125 95.61418151855469 6599.1015625 95.61884307861328 10623.8779296875 95.62614440917969 6991.21435546875 95.65162658691406 5665.38134765625 95.67729949951172 11148.81640625 95.70370483398438 6240.48828125 95.72257995605469 6017.83447265625 95.73145294189453 7296.484375 95.7835693359375 4655.2841796875 103.34403228759766 4532.47607421875 104.06207275390625 4984.8271484375 104.63790130615234 4696.12939453125 106.30398559570312 5205.99072265625 120.04580688476562 6573.09228515625 131.218505859375 7068.8408203125 132.0454864501953 104605.96875 133.45315551757812 6973.98193359375 133.46829223632812 14867.435546875 133.47906494140625 8175.15234375 133.4970703125 9431.833984375 133.51333618164062 6948.98876953125 133.5276641845703 7458.9775390625 133.54737854003906 4792.48046875 133.55474853515625 6099.154296875 133.5653839111328 9713.02734375 133.61065673828125 8116.4130859375 133.65267944335938 4922.70751953125 144.28501892089844 4579.6875 165.43453979492188 5144.20947265625 166.4272003173828 6590.87158203125 192.28457641601562 8306.2138671875 198.7437286376953 8281.7890625 199.35484313964844 9106.8115234375 199.3733367919922 15321.8251953125 199.40771484375 7211.55810546875 199.42193603515625 5860.44775390625 199.43890380859375 8238.958984375 199.46214294433594 10398.3173828125 199.529296875 21038.14453125 199.57215881347656 8244.251953125 199.616943359375 10177.1923828125 199.6957244873047 5523.17822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677803 PEPMASS=425.011322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677803 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677803 SCANS=569 131.21633911132812 5285.26904296875 133.4160614013672 5215.1923828125 133.4442901611328 10954.6787109375 133.45907592773438 12588.3876953125 133.4917755126953 9901.6181640625 133.50318908691406 8177.08837890625 133.5113525390625 5411.83544921875 133.52818298339844 5073.9638671875 133.5605010986328 5496.40185546875 133.59552001953125 6627.4775390625 133.60482788085938 5899.48828125 137.5319366455078 6146.7666015625 137.54212951660156 5401.4921875 161.68191528320312 4243.79833984375 166.4261016845703 8082.69970703125 173.53111267089844 5108.49072265625 192.28146362304688 10574.6220703125 194.6984100341797 4988.224609375 198.74771118164062 7297.00341796875 199.27259826660156 5779.857421875 199.31600952148438 9821.0126953125 199.3520050048828 12628.8759765625 199.4060821533203 11339.9736328125 199.4554901123047 7441.2890625 199.47425842285156 13102.8251953125 199.52711486816406 13822.587890625 199.55535888671875 7256.81298828125 199.58152770996094 7658.5791015625 199.6633758544922 5214.03271484375 209.27525329589844 4735.0419921875 212.001953125 48762.90625 260.04058837890625 9380.25 271.1461181640625 17047.607421875 271.1863098144531 6577.87548828125 280.08203125 4682.45654296875 283.862548828125 16312.802734375 291.0425109863281 5349.513671875 291.9606018066406 12808.8349609375 303.6513671875 5399.53857421875 329.5508117675781 6757.13916015625 329.6346130371094 8071.607421875 329.7582092285156 7219.71435546875 329.8130187988281 6446.060546875 339.6435241699219 13180.048828125 341.0204772949219 37710.96484375 354.1512756347656 13618.404296875 354.9955139160156 5488.14892578125 375.783203125 5026.337890625 410.7314147949219 7771.17041015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677804 PEPMASS=446.99295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677804 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677804 SCANS=575 115.47006225585938 4702.740234375 131.2169189453125 7891.27294921875 133.43177795410156 4920.9609375 133.43861389160156 5135.7197265625 133.47474670410156 14390.212890625 133.49655151367188 7276.7802734375 133.51829528808594 11040.8447265625 133.52928161621094 7594.01025390625 133.55982971191406 7787.609375 133.59532165527344 7036.16943359375 133.6307373046875 4874.1767578125 166.42178344726562 9456.2275390625 173.53482055664062 7069.0048828125 176.09841918945312 5196.705078125 179.4181671142578 4351.84716796875 180.72938537597656 4629.89013671875 192.28359985351562 10050.4296875 198.74679565429688 9911.2939453125 199.35035705566406 5488.326171875 199.3767547607422 15466.6689453125 199.4039306640625 5670.57958984375 199.42904663085938 7872.38818359375 199.44764709472656 15710.4892578125 199.4657440185547 4964.34033203125 199.5491180419922 10326.3515625 199.5918426513672 10867.193359375 199.6299591064453 9568.2333984375 212.0022430419922 16907.845703125 227.6649627685547 5228.7373046875 260.03729248046875 6997.546875 271.1490478515625 15765.0810546875 278.09356689453125 4746.54736328125 279.61431884765625 5880.49072265625 280.71905517578125 5365.0361328125 280.76715087890625 5278.55078125 283.86285400390625 14616.9130859375 326.30487060546875 4896.939453125 329.5523681640625 7617.38330078125 329.7289733886719 8894.3447265625 339.5802917480469 5207.9794921875 339.6368408203125 11086.6669921875 340.8974304199219 5831.15185546875 341.0050964355469 30772.087890625 341.0654296875 5258.40234375 341.1163024902344 7197.4765625 354.1555480957031 18467.125 410.72918701171875 7562.61279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677805 PEPMASS=212.002625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677805 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677805 SCANS=566 53.406272888183594 6390.81494140625 55.9313850402832 6912.02294921875 55.934993743896484 7365.02783203125 55.93801498413086 10430.849609375 55.94333267211914 18571.599609375 55.94706344604492 22768.244140625 55.949405670166016 17911.1796875 55.95561981201172 27111.201171875 55.96079635620117 31369.064453125 55.965389251708984 11388.73046875 55.96854782104492 17640.60546875 55.97022247314453 13333.2626953125 55.975074768066406 33062.8359375 55.9785270690918 14455.7216796875 55.9804573059082 16446.29296875 55.98289489746094 14674.0546875 55.987545013427734 12335.1064453125 55.99065399169922 4756.1396484375 55.994083404541016 15633.140625 55.999786376953125 22091.833984375 56.00514602661133 10405.2783203125 56.00777816772461 12171.509765625 56.01203155517578 13777.724609375 56.01673889160156 13443.642578125 56.01982116699219 14854.54296875 56.02463150024414 7827.7998046875 56.02895736694336 12414.5029296875 56.03219223022461 15359.537109375 56.04143142700195 9596.7548828125 56.044158935546875 7135.0078125 56.05331802368164 5703.4052734375 56.05622482299805 6945.99267578125 56.06539535522461 5203.837890625 63.53836441040039 4488.1259765625 71.8495101928711 8195.37109375 71.85389709472656 9109.4326171875 71.85881805419922 10065.294921875 71.86770629882812 11806.8154296875 71.87550354003906 18343.60546875 71.8817367553711 9016.2490234375 71.88522338867188 10599.421875 71.88876342773438 11492.611328125 71.89427185058594 16214.87109375 71.90391540527344 13949.2646484375 71.91314697265625 13532.546875 71.9239501953125 8056.83837890625 71.93062591552734 12887.9384765625 71.93489074707031 6531.384765625 71.9390869140625 11271.251953125 71.9434585571289 8328.072265625 71.94850158691406 10249.1533203125 71.95223999023438 5991.1572265625 71.95642852783203 12283.6240234375 71.96112823486328 7347.4140625 71.96586608886719 6043.185546875 71.97415161132812 9082.2177734375 71.9881591796875 6104.8916015625 71.99164581298828 7841.33740234375 79.95779418945312 87445.046875 80.96559143066406 367527.28125 85.16276550292969 7435.7666015625 85.1672592163086 6901.28369140625 85.934326171875 4937.48583984375 86.82262420654297 5195.34619140625 88.57476806640625 5478.400390625 95.66020202636719 7129.859375 95.68054962158203 5025.0302734375 95.68818664550781 9911.333984375 95.6948013305664 8243.8134765625 95.70562744140625 9743.08984375 95.71101379394531 6206.94580078125 95.71505737304688 6160.90869140625 95.72116088867188 6502.22998046875 95.73017883300781 9305.3642578125 95.743408203125 10759.40625 95.76092529296875 7398.40185546875 95.77117156982422 8625.4091796875 95.77721405029297 10213.427734375 95.78402709960938 8360.8515625 95.8045654296875 7482.08349609375 95.81082916259766 6974.8095703125 95.85804748535156 5737.15380859375 102.7250747680664 6598.24560546875 110.549072265625 4623.07958984375 120.04692840576172 6343.66455078125 131.03440856933594 5221.224609375 131.2707977294922 9752.0400390625 132.04583740234375 75999.515625 133.60951232910156 7037.78466796875 133.64544677734375 8711.6923828125 133.66571044921875 6030.10546875 133.6752471923828 6984.33642578125 133.68634033203125 7470.03662109375 133.70135498046875 7004.85498046875 133.71119689941406 7520.0185546875 133.73831176757812 12145.638671875 133.77674865722656 6820.13134765625 133.82566833496094 7394.546875 135.92840576171875 4836.52001953125 142.0340118408203 4508.4541015625 143.8050537109375 4545.08935546875 147.54144287109375 5024.76171875 166.35202026367188 5577.76123046875 173.6078643798828 6243.32177734375 184.93426513671875 4544.24755859375 192.36183166503906 9066.7314453125 198.44105529785156 5609.505859375 198.4942169189453 6781.70849609375 199.26853942871094 9638.3701171875 199.60946655273438 5938.45703125 199.62564086914062 7364.267578125 199.64048767089844 15813.3837890625 199.6589813232422 5523.263671875 199.66812133789062 4611.6015625 199.69395446777344 10974.197265625 199.7196502685547 7789.6279296875 199.7420654296875 8402.892578125 199.7884521484375 12559.66796875 199.807373046875 4999.9404296875 199.8306427001953 4579.72314453125 199.8723907470703 11167.64453125 205.37380981445312 7753.30517578125 214.58712768554688 4922.26220703125 219.0641326904297 6263.95849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677806 PEPMASS=425.012848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677806 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677806 SCANS=573 127.56853485107422 4977.78466796875 131.27171325683594 9338.6337890625 133.63075256347656 13294.7744140625 133.6565704345703 10641.6640625 133.672119140625 9051.8134765625 133.69178771972656 7978.72119140625 133.72593688964844 6991.544921875 150.65000915527344 4857.8212890625 163.88824462890625 4989.96435546875 166.35609436035156 10284.5185546875 173.60499572753906 7619.6455078125 191.06666564941406 7169.8232421875 191.08128356933594 10401.701171875 191.10784912109375 21103.595703125 191.12327575683594 17687.7109375 191.14163208007812 12301.9501953125 198.49327087402344 11147.2099609375 199.27194213867188 10805.6337890625 199.59695434570312 7051.142578125 199.6241912841797 11740.9912109375 199.6521453857422 8658.31640625 199.6748046875 12806.0830078125 199.7095184326172 8839.7587890625 199.74032592773438 10624.5732421875 199.77381896972656 7912.31298828125 199.8212127685547 10826.16796875 199.85743713378906 7899.68603515625 199.8623504638672 7795.8408203125 199.90211486816406 7074.0361328125 200.09814453125 4655.01611328125 206.59317016601562 5243.25390625 212.00242614746094 50803.28125 259.9311828613281 12234.4736328125 262.04364013671875 4345.587890625 271.2622375488281 16203.3134765625 273.6088562011719 7337.54345703125 279.8535461425781 10008.5068359375 280.1516418457031 8202.5625 283.86407470703125 14235.4208984375 291.9605407714844 14841.41015625 310.6470031738281 5926.8427734375 329.9382629394531 7647.19091796875 330.1286926269531 6177.65869140625 333.68072509765625 4884.2685546875 339.5009765625 11403.5390625 340.6925048828125 29903.794921875 354.3011779785156 15539.2919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677807 PEPMASS=212.002655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677807 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677807 SCANS=595 55.914756774902344 7476.65380859375 55.9176025390625 12065.3544921875 55.92046356201172 10114.1123046875 55.9219970703125 8276.947265625 55.92604064941406 19653.740234375 55.929561614990234 29234.4609375 55.9321403503418 11621.923828125 55.93442916870117 17070.998046875 55.93766784667969 16889.53515625 55.94160079956055 36231.87109375 55.94542694091797 20786.455078125 55.951087951660156 24973.34375 55.95463943481445 11964.9931640625 55.95657730102539 15276.744140625 55.959266662597656 11816.259765625 55.96208572387695 11837.5908203125 55.96432876586914 10703.935546875 55.967350006103516 14143.201171875 55.97007751464844 13555.6982421875 55.9742431640625 20871.509765625 55.97999954223633 8012.884765625 55.98265075683594 11099.265625 55.98451614379883 10930.166015625 55.98689270019531 13636.1982421875 55.98880386352539 20575.458984375 55.992835998535156 8066.1494140625 55.99425506591797 5810.1240234375 56.00109100341797 21599.9609375 56.003990173339844 8813.84375 56.01334762573242 15097.4208984375 56.025386810302734 14241.615234375 56.028106689453125 5120.77587890625 56.030418395996094 5188.267578125 56.03776550292969 7048.9306640625 56.05022048950195 4864.7666015625 57.12520217895508 4568.572265625 57.97712326049805 5388.7099609375 60.071388244628906 5533.283203125 65.39485931396484 4341.4990234375 67.736572265625 4923.16015625 70.45933532714844 4826.08251953125 71.79790496826172 5491.76904296875 71.8156509399414 6009.279296875 71.82649993896484 6519.5771484375 71.83296966552734 15230.9970703125 71.83662414550781 11373.78515625 71.84441375732422 9453.1904296875 71.85076904296875 25737.01171875 71.85796356201172 10730.189453125 71.86518859863281 16024.927734375 71.86936950683594 8535.6279296875 71.87699127197266 8494.2958984375 71.88069915771484 11953.220703125 71.88816833496094 11989.4658203125 71.8928451538086 8872.578125 71.89518737792969 8504.76953125 71.90157318115234 13982.3486328125 71.91294860839844 5348.0703125 71.9194107055664 15565.4697265625 71.93714904785156 12102.615234375 71.955078125 12576.67578125 71.97259521484375 6713.3623046875 79.95783233642578 60235.01171875 80.96562194824219 280496.09375 85.17694854736328 7973.21484375 85.18316650390625 13082.22265625 85.19633483886719 8545.505859375 86.68316650390625 5069.08837890625 88.21967315673828 5831.87890625 92.79899597167969 4832.0859375 95.6259536743164 5677.2197265625 95.6333236694336 8172.51513671875 95.65756225585938 18739.21484375 95.66991424560547 10785.9306640625 95.67591857910156 11661.0830078125 95.69499206542969 9314.013671875 95.69884490966797 13003.3466796875 95.71190643310547 9732.3916015625 95.72242736816406 5956.33203125 95.73176574707031 10557.830078125 95.73917388916016 6765.34033203125 95.75424194335938 5075.02734375 95.75847625732422 9087.80859375 95.78043365478516 6151.7392578125 95.78611755371094 7872.75830078125 98.7870101928711 4910.0478515625 105.18821716308594 4777.74169921875 108.95528411865234 4691.15625 131.27139282226562 11596.1162109375 132.0458526611328 46818.453125 133.58335876464844 5464.734375 133.59539794921875 12078.1767578125 133.6158447265625 10025.0712890625 133.64169311523438 9885.4814453125 133.65782165527344 8331.4619140625 133.68231201171875 10612.4111328125 133.7176513671875 6767.4716796875 133.74000549316406 4954.50830078125 148.5723419189453 4873.0419921875 152.45974731445312 6087.658203125 153.0469512939453 4608.900390625 173.60708618164062 5442.93359375 175.5883331298828 5876.11962890625 192.3605194091797 8618.3017578125 197.9304962158203 4831.18212890625 199.27098083496094 14521.1884765625 199.5471954345703 10809.49609375 199.56365966796875 9420.5068359375 199.5859375 8891.4560546875 199.6356201171875 14766.55859375 199.66519165039062 8798.142578125 199.70599365234375 13480.953125 199.73316955566406 8759.673828125 199.75294494628906 5845.39990234375 199.78765869140625 10849.2734375 199.8148651123047 6482.54931640625 205.9949493408203 6547.7548828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677808 PEPMASS=425.012695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677808 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677808 SCANS=578 115.52387237548828 4874.2587890625 119.42878723144531 7172.3828125 124.69127655029297 4866.4091796875 127.37068939208984 5724.4775390625 131.27139282226562 8625.94921875 133.58575439453125 5970.5244140625 133.59661865234375 11483.1337890625 133.62078857421875 7105.59228515625 133.6299591064453 9752.7685546875 133.641845703125 9621.3876953125 133.6595001220703 5702.16259765625 133.6668243408203 6880.5419921875 133.70094299316406 7611.24609375 133.71548461914062 8790.8974609375 137.4869842529297 6766.59033203125 154.37371826171875 6584.74755859375 161.644775390625 5277.85205078125 166.3612823486328 7487.53271484375 179.34262084960938 5104.095703125 191.07467651367188 9121.9853515625 191.08782958984375 15409.75390625 191.10836791992188 19873.072265625 192.3612823486328 10977.705078125 198.4981689453125 6812.7900390625 199.2717742919922 7677.28564453125 199.5449676513672 10086.240234375 199.5670166015625 7548.61376953125 199.60482788085938 8935.5537109375 199.6441650390625 13168.9638671875 199.68890380859375 8909.8232421875 199.73779296875 7141.775390625 199.7667236328125 8720.3671875 199.82257080078125 7594.8603515625 199.84397888183594 6682.26025390625 212.00247192382812 77509.4609375 259.9402160644531 9715.470703125 271.2587585449219 16769.35546875 280.7069396972656 5593.5546875 280.99761962890625 5618.6181640625 283.8644714355469 15194.6513671875 291.9578857421875 11474.060546875 330.0025939941406 8527.3447265625 330.2106628417969 10058.3955078125 330.38433837890625 6720.92578125 339.51373291015625 10185.525390625 340.67498779296875 8263.2060546875 340.72332763671875 35520.72265625 340.7751770019531 7453.08154296875 340.822509765625 7238.4130859375 354.2995300292969 19305.23046875 361.85223388671875 5611.07958984375 426.38934326171875 4988.9775390625 428.4494323730469 4549.9853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677809 PEPMASS=446.994629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677809 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677809 SCANS=582 113.19915771484375 5256.56396484375 115.56869506835938 6827.0478515625 131.27113342285156 8440.7109375 133.59164428710938 5675.04638671875 133.63516235351562 8939.0966796875 133.6489715576172 12700.9775390625 133.6909942626953 8186.849609375 133.7139892578125 9271.3173828125 133.73870849609375 10561.0634765625 133.77349853515625 5422.98779296875 133.81735229492188 6531.2841796875 137.49192810058594 7973.81396484375 166.36558532714844 8119.34326171875 186.79566955566406 4485.2490234375 191.03030395507812 5498.01318359375 191.10638427734375 27802.060546875 191.11940002441406 23064.689453125 192.36207580566406 9687.8837890625 194.56361389160156 5321.02099609375 198.49954223632812 8904.822265625 199.2738800048828 12954.6279296875 199.63392639160156 13327.587890625 199.70716857910156 11039.3564453125 199.73992919921875 10200.6328125 199.79161071777344 9964.32421875 199.8468780517578 11679.59765625 199.87298583984375 6447.38037109375 199.93060302734375 10198.046875 200.007080078125 4458.2353515625 204.6839141845703 5793.76904296875 205.38949584960938 8727.7099609375 212.0030975341797 22091.416015625 214.3302001953125 5391.14404296875 259.94512939453125 11832.3408203125 271.26220703125 15165.7490234375 277.3711853027344 5326.12890625 280.5516357421875 6281.365234375 281.01861572265625 5152.373046875 281.1653747558594 6062.86669921875 281.5349426269531 5492.64111328125 283.8638610839844 13957.916015625 329.9578857421875 5153.35595703125 330.1398010253906 12506.40234375 330.28173828125 6443.6572265625 339.4319152832031 6099.46044921875 339.5218200683594 10616.876953125 340.65814208984375 5281.177734375 340.673095703125 5707.81884765625 340.725341796875 34974.01953125 354.2960510253906 18252.796875 410.283203125 4899.59130859375 410.9088439941406 8179.439453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677810 PEPMASS=212.002548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677810 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677810 SCANS=573 55.9178581237793 11268.0029296875 55.92323303222656 8202.02734375 55.927242279052734 12531.3466796875 55.93003463745117 29289.595703125 55.93301010131836 17823.37890625 55.93663024902344 15222.6298828125 55.939361572265625 8506.2138671875 55.94200897216797 31730.728515625 55.94552993774414 10667.8701171875 55.9484977722168 36019.15625 55.95187759399414 11880.8603515625 55.95365905761719 12379.3251953125 55.9566535949707 26948.25 55.959754943847656 10583.064453125 55.970306396484375 18699.255859375 55.972652435302734 29585.61328125 55.979393005371094 10727.138671875 55.98154067993164 9141.87109375 55.98518753051758 15605.8994140625 55.9874153137207 12236.462890625 55.9919548034668 18080.349609375 55.99663162231445 7625.76953125 55.99966812133789 17528.9375 56.003902435302734 15586.42578125 56.00691223144531 12080.3720703125 56.01200866699219 13713.83203125 56.01585006713867 7930.91796875 56.01930236816406 7950.4833984375 56.0207405090332 7845.79638671875 56.0244026184082 11255.6591796875 56.02851867675781 6198.40087890625 56.03150939941406 8465.2978515625 56.03621292114258 9968.162109375 56.0391845703125 4771.4453125 56.04050827026367 5074.685546875 56.04790496826172 6354.3603515625 58.86104965209961 4700.224609375 59.55787658691406 5131.59228515625 67.45394134521484 5226.67138671875 68.85635375976562 5389.8857421875 71.81806945800781 5199.08837890625 71.83329010009766 11979.7470703125 71.83740234375 12714.1455078125 71.8504409790039 22349.390625 71.85558319091797 20305.46875 71.86031341552734 11324.8974609375 71.86428833007812 10154.1328125 71.86788177490234 10729.5244140625 71.87213134765625 12217.515625 71.88356018066406 8084.20947265625 71.8906478881836 16957.0 71.89562225341797 14877.2900390625 71.90508270263672 10260.947265625 71.91661071777344 10571.0712890625 71.92323303222656 11245.4111328125 71.92720031738281 5371.0166015625 71.9300765991211 5882.873046875 71.9346694946289 8696.2880859375 71.94100952148438 9586.3759765625 71.94619750976562 6070.52392578125 71.95166778564453 5323.75927734375 71.95854949951172 7341.779296875 71.993896484375 5184.31982421875 72.44499969482422 4497.69677734375 79.95773315429688 178865.265625 80.9655532836914 686187.4375 85.17438507080078 7291.666015625 85.18870544433594 15192.505859375 95.63202667236328 9118.791015625 95.65153503417969 7586.421875 95.659912109375 18085.87890625 95.67280578613281 11345.2451171875 95.69886779785156 9689.373046875 95.71330261230469 13833.9521484375 95.72618865966797 7272.142578125 95.73062896728516 4290.32421875 95.73628234863281 9675.08203125 95.75927734375 7160.60888671875 95.76342010498047 7518.501953125 95.78650665283203 5695.3623046875 95.7914047241211 9940.484375 95.80007934570312 5654.85888671875 95.81736755371094 5609.60888671875 102.72574615478516 7619.52685546875 106.4516372680664 5592.46923828125 120.04542541503906 9830.9873046875 126.9321060180664 5977.61669921875 131.27182006835938 9587.521484375 132.04579162597656 130758.6015625 133.59616088867188 9436.8427734375 133.60488891601562 11775.23828125 133.6183624267578 4963.75146484375 133.6503448486328 9396.5859375 133.66259765625 9513.6865234375 133.6847686767578 9617.396484375 133.71450805664062 6188.3515625 133.72483825683594 7341.39306640625 137.5018310546875 8173.751953125 141.31796264648438 5079.86376953125 159.3257598876953 4757.69189453125 166.37826538085938 8418.5986328125 182.54342651367188 4958.62744140625 192.36158752441406 11965.130859375 199.2853546142578 13648.7275390625 199.56199645996094 13428.5634765625 199.61647033691406 5905.57080078125 199.64517211914062 17042.810546875 199.69471740722656 4880.89990234375 199.7067108154297 8226.2216796875 199.74142456054688 6593.64599609375 199.76197814941406 8059.7724609375 199.7919158935547 6669.11474609375 199.82424926757812 10130.8271484375 199.8445587158203 8699.509765625 200.0911407470703 6717.3486328125 205.40496826171875 10201.9853515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677811 PEPMASS=425.012482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_indoxyl_sulfate_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=indoxyl_sulfate [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=10258.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677811 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677811 SCANS=582 109.31975555419922 5011.216796875 114.96871185302734 5175.35595703125 120.90166473388672 5288.2763671875 131.2716064453125 8662.115234375 133.56272888183594 5888.39794921875 133.6051025390625 8085.06787109375 133.6255340576172 5821.4765625 133.65399169921875 9180.0244140625 133.66799926757812 9211.0068359375 133.6934356689453 7153.5849609375 133.72816467285156 4919.896484375 133.7516632080078 8398.119140625 133.76190185546875 6300.88525390625 133.7726287841797 7069.91748046875 163.0436248779297 5635.63818359375 166.14805603027344 4929.6533203125 191.11578369140625 23915.94140625 191.19825744628906 4757.53662109375 192.3622283935547 9896.7685546875 198.03207397460938 4865.28662109375 198.4584197998047 6046.1171875 198.5096435546875 7542.2119140625 199.28738403320312 11230.21875 199.5633087158203 11730.2607421875 199.57777404785156 9720.3115234375 199.62998962402344 6388.7607421875 199.6455535888672 14059.181640625 199.6770477294922 6459.8408203125 199.71875 7550.009765625 199.74595642089844 11325.9423828125 199.7659454345703 9188.791015625 199.80108642578125 6596.83447265625 199.82708740234375 7910.5341796875 205.39979553222656 8038.2333984375 212.00254821777344 30255.400390625 236.62379455566406 5890.9169921875 249.90162658691406 7364.36376953125 259.9090881347656 4938.71435546875 259.9534912109375 6380.3486328125 271.2594909667969 17553.150390625 283.86138916015625 13522.421875 284.8863830566406 5155.8173828125 285.02801513671875 4644.8095703125 291.9587097167969 7351.15966796875 294.6324768066406 4371.8076171875 304.3810729980469 5042.81884765625 329.8797912597656 7852.4677734375 339.5345153808594 13129.05859375 340.731689453125 35246.3828125 354.297119140625 13704.5712890625 410.90765380859375 6262.3359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677812 PEPMASS=188.035583 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677812 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677812 SCANS=547 56.11589050292969 9485.8623046875 56.11880111694336 9041.4677734375 56.12504196166992 19399.333984375 56.12826156616211 24869.79296875 56.130958557128906 11929.056640625 56.133914947509766 14079.412109375 56.1385612487793 28257.984375 56.140743255615234 24078.36328125 56.1467399597168 26418.36328125 56.15019989013672 12087.6513671875 56.15370178222656 18908.693359375 56.15800476074219 10084.228515625 56.16105270385742 17984.90234375 56.164039611816406 9020.2099609375 56.16650390625 20237.484375 56.16947937011719 12351.40625 56.17121505737305 12304.1904296875 56.175872802734375 9399.22265625 56.17831802368164 12205.345703125 56.18292236328125 15268.5986328125 56.188148498535156 19581.083984375 56.191314697265625 12409.193359375 56.195640563964844 9078.7236328125 56.200645446777344 19558.85546875 56.20396423339844 11050.330078125 56.20940017700195 4347.15625 56.21247482299805 11200.8583984375 56.216033935546875 9518.4765625 56.22178268432617 5059.89404296875 56.224517822265625 12183.7880859375 56.23705291748047 9197.1064453125 56.249202728271484 6915.6416015625 56.26063537597656 5219.16845703125 72.06986236572266 4466.04541015625 72.08451080322266 6397.2890625 72.08858489990234 10251.8310546875 72.0920181274414 13566.1025390625 72.10069274902344 7714.17919921875 72.10394287109375 19631.388671875 72.10831451416016 11818.96875 72.11566162109375 15654.7568359375 72.12108612060547 10718.1318359375 72.1258316040039 10761.841796875 72.13389587402344 10672.00390625 72.14390563964844 14731.4619140625 72.15049743652344 12089.287109375 72.15747833251953 10713.4833984375 72.1614761352539 9089.63671875 72.16825103759766 8234.9423828125 72.17047119140625 6665.97314453125 72.17543029785156 15324.3828125 72.1894302368164 7640.41064453125 72.19314575195312 12998.037109375 72.21095275878906 8928.837890625 72.22908782958984 5279.64208984375 80.87223815917969 4459.69677734375 85.23206329345703 14171.0732421875 85.24600219726562 5280.99560546875 85.66552734375 4955.703125 92.05111694335938 6163.51123046875 95.78492736816406 5053.81494140625 95.95962524414062 5368.88623046875 95.9720230102539 6794.60400390625 95.9896469116211 12790.7275390625 95.99799346923828 17927.2734375 96.01054382324219 8167.20654296875 96.01671600341797 9356.3515625 96.02814483642578 6114.22412109375 96.03305053710938 9417.33984375 96.05181121826172 11113.822265625 96.06586456298828 6974.10791015625 96.07234954833984 7148.3896484375 96.0787124633789 10108.4677734375 96.09420776367188 8047.5703125 96.1003646850586 6772.19873046875 96.10542297363281 4504.271484375 96.1490478515625 4681.87890625 96.1533203125 4265.44921875 98.8967056274414 5362.81396484375 100.22855377197266 5108.20556640625 103.31459045410156 4800.42724609375 129.9821319580078 5915.64306640625 134.0703887939453 12690.447265625 134.07852172851562 8862.2236328125 134.09161376953125 9046.59765625 134.11886596679688 10571.525390625 134.13429260253906 5877.7080078125 134.15879821777344 12361.0078125 134.17120361328125 6620.20849609375 134.1841278076172 7447.31591796875 134.2000274658203 5569.14794921875 134.21595764160156 5816.8623046875 137.42860412597656 6999.8193359375 140.765625 5539.45947265625 143.03802490234375 8813.73828125 143.5465850830078 8790.0654296875 143.8498077392578 10441.458984375 143.85421752929688 6935.48681640625 143.8706817626953 10750.203125 143.87518310546875 8794.345703125 143.9019317626953 12689.0888671875 143.90614318847656 6960.19140625 143.912353515625 20603.595703125 143.91685485839844 11437.091796875 143.93309020996094 17686.2109375 143.93821716308594 15056.890625 143.94334411621094 17254.650390625 143.94883728027344 20855.123046875 143.95384216308594 18067.96875 143.95919799804688 24180.19140625 143.96429443359375 21891.96484375 143.96951293945312 23513.001953125 143.97474670410156 24894.888671875 143.9801483154297 31287.95703125 143.9851837158203 29223.244140625 143.99050903320312 32942.6796875 143.99566650390625 34200.34765625 144.00100708007812 43855.86328125 144.00599670410156 39983.57421875 144.01144409179688 51874.16015625 144.01657104492188 54009.48046875 144.0218963623047 60280.6953125 144.0268096923828 48034.52734375 144.04562377929688 8800795.0 144.0574188232422 41786.1484375 144.0635528564453 47896.01171875 144.0688018798828 55921.62109375 144.07411193847656 56150.765625 144.07919311523438 48941.35546875 144.08457946777344 45833.6171875 144.08963012695312 39826.140625 144.09498596191406 38600.66015625 144.10018920898438 33796.5625 144.1053924560547 29719.87109375 144.1106719970703 29161.52734375 144.11582946777344 25506.43359375 144.1211395263672 24659.24609375 144.1263427734375 22443.31640625 144.13160705566406 22608.271484375 144.13671875 18424.37890625 144.15260314941406 19360.15234375 144.15774536132812 16733.5703125 144.16270446777344 12833.646484375 144.194580078125 13069.484375 144.1991424560547 8313.5380859375 152.2962188720703 5098.75244140625 159.03271484375 127463.125 179.62367248535156 5325.61767578125 188.0352020263672 20428.6171875 190.15640258789062 5307.01220703125 198.5283966064453 8257.5810546875 199.2909393310547 13092.2958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677813 PEPMASS=377.078461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677813 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677813 SCANS=534 94.0296630859375 4506.2314453125 95.96678924560547 6640.3173828125 95.98775482177734 9753.0634765625 95.99432373046875 11345.900390625 96.00810241699219 11358.5126953125 96.0151596069336 7658.08935546875 96.03535461425781 11703.7099609375 96.04324340820312 11545.0390625 96.04914855957031 7933.17431640625 96.05634307861328 7035.349609375 96.06248474121094 9847.41015625 96.07654571533203 6882.41796875 96.08350372314453 7006.24169921875 96.0973892211914 5057.3955078125 96.10888671875 6944.91357421875 96.12641906738281 5775.728515625 97.74610137939453 5001.2724609375 102.72484588623047 5044.83984375 104.8646469116211 5182.00439453125 109.23081970214844 4563.5810546875 109.96190643310547 3869.3046875 109.96376037597656 3865.08154296875 111.35189056396484 4529.75537109375 125.98445892333984 4709.75537109375 129.59133911132812 5935.4541015625 134.02000427246094 5692.5673828125 134.05422973632812 7958.17431640625 134.0638427734375 14122.17578125 134.09046936035156 5149.5703125 134.09918212890625 6335.19140625 134.1084442138672 5965.01806640625 134.13185119628906 10220.4169921875 134.15516662597656 12266.9697265625 134.19725036621094 6833.09765625 134.2108154296875 4739.33056640625 134.24191284179688 6529.490234375 144.04559326171875 1145589.5 145.4476318359375 5500.609375 166.2792205810547 7423.32861328125 167.06857299804688 4489.07666015625 180.94386291503906 4307.5634765625 187.82339477539062 5086.2529296875 187.82933044433594 9735.814453125 187.8612518310547 8476.8740234375 187.8683624267578 12489.5419921875 187.89244079589844 9681.1103515625 187.8992919921875 15122.8779296875 187.9085693359375 10049.6884765625 187.9149627685547 17153.4921875 187.92327880859375 15594.3125 187.9311981201172 14795.7529296875 187.9382781982422 21942.544921875 187.94703674316406 16825.126953125 187.9539794921875 23960.49609375 187.96226501464844 21920.947265625 187.9697723388672 26772.220703125 187.977783203125 28179.291015625 187.98536682128906 33605.8671875 187.99334716796875 33674.2734375 188.00096130371094 39418.4609375 188.0084991455078 33514.63671875 188.03530883789062 5951976.5 188.06341552734375 31231.912109375 188.07106018066406 38472.15625 188.07888793945312 37065.51171875 188.0865020751953 34744.4609375 188.0947723388672 25425.03125 188.1021270751953 27220.615234375 188.1102294921875 22006.85546875 188.11788940429688 21716.158203125 188.12548828125 21153.1484375 188.13368225097656 17351.90625 188.14146423339844 15628.037109375 188.1487579345703 18332.583984375 188.1571502685547 12741.0302734375 188.16448974609375 14623.0556640625 188.18069458007812 10620.4970703125 188.18771362304688 14870.69140625 188.23583984375 5649.04443359375 188.2423858642578 8919.0283203125 194.88507080078125 6332.40380859375 198.5287628173828 7149.375 199.29074096679688 14395.2998046875 200.2469940185547 13851.80859375 200.26715087890625 9265.3447265625 200.3293914794922 9389.703125 200.35189819335938 15018.498046875 200.3708953857422 11736.29296875 200.4118194580078 13570.2109375 200.49781799316406 7717.47607421875 200.51702880859375 6440.63818359375 200.5803680419922 6194.525390625 205.28433227539062 8514.90625 259.8141784667969 9719.3876953125 271.2680358886719 7697.6025390625 271.2937316894531 7606.9560546875 273.6099548339844 10551.2197265625 279.6628723144531 5614.0263671875 279.7840881347656 7601.15087890625 279.953369140625 5897.33154296875 280.1490783691406 5366.46728515625 283.86279296875 14648.4833984375 297.47552490234375 6433.8427734375 323.2689208984375 5822.4345703125 331.1369934082031 6697.99462890625 339.35113525390625 12556.5283203125 340.90130615234375 34666.3203125 354.2657165527344 5814.19677734375 354.31365966796875 8561.44921875 354.33154296875 8505.2919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677814 PEPMASS=399.060425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677814 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677814 SCANS=537 95.95299530029297 5462.8212890625 95.96009063720703 5232.6728515625 95.97399139404297 7832.421875 95.97996520996094 9939.3955078125 95.98727416992188 13503.17578125 96.00001525878906 17342.65234375 96.0111312866211 5688.3310546875 96.02942657470703 11295.2802734375 96.04110717773438 13033.92578125 96.06387329101562 9295.3427734375 96.09175872802734 7959.466796875 96.11943817138672 9051.1533203125 96.14544677734375 6566.5107421875 118.85868072509766 4362.37255859375 131.27159118652344 11993.5009765625 133.9989013671875 4258.61962890625 134.00350952148438 4046.29248046875 134.0139923095703 4521.45068359375 134.05372619628906 8675.060546875 134.0641632080078 7862.44091796875 134.0773468017578 11190.4189453125 134.11085510253906 6737.9052734375 134.12142944335938 10989.1376953125 134.14341735839844 10439.509765625 134.1800994873047 10211.501953125 134.22463989257812 6141.40869140625 134.27369689941406 5508.892578125 143.57382202148438 4908.32470703125 144.04550170898438 489085.375 166.2873992919922 8039.36865234375 168.56185913085938 5146.7373046875 173.10049438476562 5340.0771484375 188.03529357910156 848013.375 192.36273193359375 11785.810546875 198.5288543701172 8389.3671875 199.29107666015625 11594.9091796875 200.22389221191406 5433.30859375 200.249267578125 13539.6806640625 200.28253173828125 10750.423828125 200.3323211669922 15338.0439453125 200.35267639160156 8335.185546875 200.3924560546875 7759.12158203125 200.42555236816406 8923.416015625 200.44573974609375 11846.259765625 200.46221923828125 5385.97607421875 200.50875854492188 8566.1181640625 200.52708435058594 9458.0791015625 205.29331970214844 9326.9150390625 210.01795959472656 8508.94921875 259.8252258300781 13007.4404296875 271.25970458984375 15227.8369140625 273.6112060546875 9633.23046875 279.4618225097656 4869.2548828125 279.9388732910156 5889.68798828125 279.9990234375 6223.0908203125 283.8612365722656 12126.4150390625 311.0804443359375 42213.16796875 331.1419372558594 7240.17236328125 339.3622131347656 11824.4384765625 340.8216857910156 7248.26953125 340.9271545410156 29770.224609375 349.806884765625 4813.81640625 354.2995910644531 14411.9287109375 355.0699462890625 273826.40625 END IONS BEGIN IONS TITLE=CCMSLIB00006677815 PEPMASS=188.035294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677815 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677815 SCANS=628 56.10845184326172 7109.6787109375 56.111263275146484 11850.2587890625 56.11473083496094 12056.025390625 56.11790466308594 9634.0673828125 56.122737884521484 20453.76171875 56.12710952758789 19479.1953125 56.13115692138672 22311.619140625 56.13395309448242 31236.28125 56.13679504394531 23668.46484375 56.13909912109375 19940.1328125 56.14288330078125 23359.59375 56.14817428588867 17928.966796875 56.152706146240234 7727.82568359375 56.155357360839844 27616.193359375 56.158809661865234 17756.8671875 56.16244125366211 11991.833984375 56.16503143310547 13813.1796875 56.16791534423828 13595.435546875 56.17341995239258 14300.4443359375 56.17991638183594 19306.54296875 56.18326950073242 14956.3330078125 56.1862678527832 9222.4453125 56.19173812866211 17890.88671875 56.195777893066406 12109.1533203125 56.198890686035156 8555.7861328125 56.20331573486328 11900.537109375 56.20795822143555 13065.72265625 56.211063385009766 6965.57958984375 56.215492248535156 9731.935546875 56.22011184692383 7090.99560546875 56.22370910644531 7041.7578125 56.22789001464844 8127.08251953125 56.232608795166016 7383.09619140625 63.947086334228516 4609.11376953125 66.58405303955078 4058.719970703125 67.90330505371094 4694.419921875 72.06402587890625 6346.15966796875 72.07763671875 10260.4873046875 72.0811538696289 10340.556640625 72.083740234375 9708.1962890625 72.08673095703125 9929.083984375 72.09246826171875 13339.708984375 72.096923828125 16268.9560546875 72.1014175415039 21423.91015625 72.11026763916016 17506.255859375 72.11791229248047 12497.03125 72.12286376953125 5736.796875 72.12869262695312 14249.1591796875 72.13616943359375 12737.2685546875 72.14166259765625 5863.4013671875 72.14631652832031 9276.1103515625 72.1513442993164 5039.46044921875 72.15459442138672 8741.9130859375 72.1645278930664 12935.1181640625 72.16886138916016 11262.7255859375 72.17415618896484 6081.97119140625 72.1836166381836 7995.85205078125 72.18736267089844 8264.421875 72.19223022460938 8571.681640625 72.20521545410156 7519.95166015625 72.21928405761719 4441.7919921875 72.22303009033203 4452.8251953125 72.22832489013672 5560.42333984375 85.21802520751953 5250.3125 85.2298812866211 6028.923828125 85.2342758178711 11587.86328125 85.23934173583984 6027.15283203125 87.07206726074219 6404.341796875 87.08879852294922 4794.3583984375 87.13033294677734 4721.74267578125 91.27413940429688 5587.47607421875 92.96520233154297 5896.71044921875 95.95672607421875 6934.3642578125 95.96184539794922 6795.70703125 95.97351837158203 6418.9677734375 95.9800796508789 7551.51318359375 95.98725128173828 15938.9716796875 95.99480438232422 9892.767578125 96.00216674804688 11584.6025390625 96.01244354248047 7716.4833984375 96.02819061279297 9975.943359375 96.03897857666016 10054.8583984375 96.04839324951172 8350.8798828125 96.06529998779297 4540.39990234375 96.06946563720703 5981.5966796875 96.08645629882812 8215.4375 96.1131820678711 8121.00830078125 96.12718200683594 4783.96630859375 114.6697769165039 5073.0126953125 115.77690887451172 6309.005859375 127.98922729492188 4624.5400390625 134.0502471923828 5103.89404296875 134.05938720703125 7190.90576171875 134.06703186035156 9328.2880859375 134.0845489501953 11038.07421875 134.10433959960938 9075.0771484375 134.13983154296875 6776.375 134.15586853027344 8004.298828125 134.1717987060547 9310.3779296875 134.21737670898438 7916.2919921875 141.2356414794922 5095.50439453125 142.49734497070312 6101.1171875 144.04551696777344 922632.75 157.6715850830078 7147.74853515625 159.0327606201172 9942.03515625 166.28256225585938 9663.8505859375 182.76744079589844 6285.1572265625 184.6302947998047 5111.326171875 192.6128692626953 8035.873046875 198.52737426757812 7296.02978515625 199.29135131835938 10920.6103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677816 PEPMASS=377.077911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677816 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677816 SCANS=543 90.80899810791016 4901.40380859375 91.13175201416016 5042.3515625 94.4934310913086 4655.1552734375 95.97660827636719 8109.708984375 95.9810562133789 10089.767578125 95.98827362060547 6881.740234375 95.99373626708984 10109.693359375 96.0005111694336 7116.99072265625 96.00853729248047 14213.8251953125 96.01717376708984 15756.5537109375 96.0406723022461 7129.193359375 96.06478118896484 7236.89306640625 96.07865142822266 7025.41064453125 96.09185028076172 6622.6455078125 96.09894561767578 8735.3173828125 96.1130142211914 5177.4306640625 96.13338470458984 6071.4501953125 96.14599609375 5466.04052734375 96.16194915771484 5394.3369140625 99.21234130859375 4669.52783203125 101.56548309326172 4596.87158203125 102.85689544677734 7017.96337890625 122.338623046875 5312.89697265625 131.43833923339844 6847.08935546875 134.08900451660156 12843.5185546875 134.10488891601562 9342.984375 134.13575744628906 7728.02734375 134.17970275878906 8162.58837890625 134.20721435546875 6101.93310546875 137.427001953125 7633.513671875 138.15621948242188 4664.38818359375 144.04550170898438 1174233.875 156.8816680908203 5353.6533203125 159.03262329101562 10254.3017578125 166.28280639648438 6634.72119140625 187.85372924804688 7027.61181640625 187.86050415039062 11492.6669921875 187.9010772705078 8816.09375 187.90711975097656 15723.5087890625 187.91627502441406 12121.8359375 187.92262268066406 20581.087890625 187.9311981201172 15202.69140625 187.93858337402344 18865.578125 187.94650268554688 19247.25390625 187.95443725585938 20299.185546875 187.9619140625 24737.28125 187.9700469970703 24887.763671875 187.97747802734375 31770.62109375 187.98568725585938 30033.296875 187.99295043945312 40188.5703125 188.00140380859375 32820.14453125 188.0086669921875 30536.998046875 188.03521728515625 5954010.5 188.06341552734375 32715.41796875 188.07089233398438 41505.3203125 188.0791015625 32548.853515625 188.0865936279297 31933.82421875 188.09449768066406 27855.921875 188.10226440429688 25021.68359375 188.11007690429688 22992.7265625 188.1177978515625 22459.7734375 188.1260223388672 16926.59375 188.13316345214844 21081.220703125 188.1414794921875 16073.24609375 188.14918518066406 14959.64453125 188.15682983398438 14849.5927734375 188.1647491455078 12634.9970703125 188.1721649169922 14992.017578125 188.1885986328125 9516.3994140625 188.19577026367188 12667.931640625 192.60531616210938 6879.7734375 198.5237579345703 8488.818359375 199.29127502441406 8424.4580078125 200.28965759277344 18028.671875 200.3104248046875 11251.3271484375 200.3248748779297 7340.748046875 200.37181091308594 9894.4833984375 200.42181396484375 5607.857421875 200.4529571533203 11663.9072265625 200.4788055419922 8957.876953125 200.53262329101562 6657.36962890625 205.29185485839844 9124.033203125 250.2510528564453 6963.49755859375 259.8207092285156 8154.89208984375 271.6046142578125 14986.0009765625 273.6119384765625 8064.41259765625 279.6820983886719 5468.82666015625 279.69818115234375 5004.2255859375 279.9883728027344 5377.79150390625 280.0277404785156 6066.294921875 280.0877685546875 5410.72509765625 283.8644104003906 15383.1357421875 305.611572265625 5650.59619140625 331.05560302734375 7762.43115234375 331.21826171875 8331.06640625 339.35833740234375 12875.6630859375 340.9457702636719 36037.69921875 341.05242919921875 7641.66552734375 354.7514343261719 11752.7490234375 377.9776306152344 6111.3623046875 382.16998291015625 5323.45068359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677817 PEPMASS=399.060364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677817 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677817 SCANS=549 95.94198608398438 6718.1064453125 95.94664764404297 6865.6171875 95.9609375 12399.48046875 95.96532440185547 9926.296875 95.97099304199219 9313.3056640625 95.97894287109375 9618.6865234375 95.9896240234375 14913.8935546875 95.99482727050781 10259.494140625 96.01940155029297 11783.962890625 96.0347900390625 6460.990234375 96.04759979248047 10921.8720703125 96.06697082519531 7047.71875 96.07839965820312 6819.6484375 96.14289855957031 5536.27490234375 96.16116333007812 6524.6767578125 131.4388885498047 5992.5166015625 134.0227508544922 10892.44140625 134.0365447998047 7130.60009765625 134.06283569335938 7233.62939453125 134.0959014892578 10011.59765625 134.11239624023438 12089.59375 134.1270294189453 7935.72705078125 134.16940307617188 5682.3955078125 144.0454864501953 505103.46875 157.6649169921875 7890.79150390625 166.2899169921875 8299.216796875 166.45545959472656 4876.86376953125 188.03518676757812 854207.3125 189.91551208496094 4901.58349609375 192.6041717529297 7656.3935546875 198.5238037109375 10498.517578125 199.25486755371094 5062.61572265625 199.29212951660156 12734.27734375 200.18267822265625 7827.35888671875 200.20538330078125 9597.83203125 200.23715209960938 10923.31640625 200.26556396484375 8488.1025390625 200.29811096191406 11531.4111328125 200.32029724121094 8591.7783203125 200.3467254638672 6987.32080078125 200.3704833984375 11457.3095703125 200.4518280029297 12204.5302734375 200.5277099609375 6331.2978515625 205.2958526611328 7289.4462890625 210.0181884765625 15153.0595703125 244.18856811523438 5085.22216796875 259.8282470703125 8985.3125 271.60546875 16154.13671875 273.2322082519531 5729.11181640625 283.8628234863281 18588.69140625 302.9003601074219 5709.23388671875 311.0801086425781 59901.875 319.07208251953125 5373.8046875 330.93212890625 7532.62451171875 331.2428283691406 6700.49169921875 339.36712646484375 15044.3984375 340.97802734375 36277.44921875 354.7454528808594 14753.291015625 355.0699157714844 298431.34375 361.5256652832031 4997.23095703125 361.58795166015625 5322.8955078125 391.9648742675781 5294.33984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677818 PEPMASS=188.035385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677818 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677818 SCANS=579 56.16001510620117 7506.27978515625 56.16341018676758 10012.8173828125 56.16507339477539 8745.19140625 56.16749572753906 5386.86669921875 56.172340393066406 9821.5947265625 56.176002502441406 31530.880859375 56.17829895019531 16280.3349609375 56.18323516845703 14577.2021484375 56.18772888183594 29267.068359375 56.19062423706055 15855.8984375 56.1951904296875 16465.974609375 56.201297760009766 29869.830078125 56.206764221191406 8190.83984375 56.20948028564453 13281.1748046875 56.214378356933594 16901.912109375 56.21694564819336 17573.650390625 56.21945571899414 11413.5732421875 56.223876953125 16742.73046875 56.22736740112305 17201.62890625 56.23015213012695 16715.908203125 56.236083984375 10769.0087890625 56.2387580871582 14137.1494140625 56.242950439453125 15696.513671875 56.24684524536133 6170.45703125 56.250240325927734 14681.1865234375 56.25505065917969 13352.443359375 56.26217269897461 15474.84765625 56.26762390136719 7551.0771484375 56.27423858642578 14086.23046875 56.286964416503906 8931.0302734375 56.29930114746094 8131.33740234375 56.310848236083984 6358.517578125 72.13776397705078 6218.19921875 72.15182495117188 15425.5791015625 72.15782928466797 8941.328125 72.16566467285156 16450.916015625 72.16898345947266 18635.83203125 72.17510986328125 10560.97265625 72.181396484375 11256.044921875 72.18753814697266 14016.697265625 72.19244384765625 6963.7314453125 72.19617462158203 4406.29638671875 72.19950866699219 9537.0048828125 72.20392608642578 14673.8984375 72.21253967285156 6841.55712890625 72.21843719482422 7516.13671875 72.22429656982422 17763.408203125 72.24258422851562 10549.517578125 72.24968719482422 4581.30859375 72.25261688232422 5482.25830078125 72.25578308105469 6440.7734375 72.2604751586914 6548.95654296875 72.267578125 6678.08642578125 72.26927947998047 6564.376953125 72.27332305908203 6747.36767578125 72.2916488647461 5821.61181640625 77.38899230957031 4783.1044921875 85.21930694580078 8182.14892578125 85.2246322631836 13398.6005859375 96.05457305908203 8581.4765625 96.07666778564453 11794.404296875 96.0811538696289 14854.638671875 96.09123229980469 9089.5 96.10547637939453 11055.806640625 96.12047576904297 4767.42138671875 96.13582611083984 13082.31640625 96.14881896972656 7842.2353515625 96.16126251220703 9675.2734375 96.18833923339844 8125.294921875 96.19674682617188 6120.6396484375 96.21578979492188 5145.61767578125 96.2271728515625 7638.5888671875 96.42720031738281 4710.93017578125 105.36486053466797 5087.65673828125 108.33610534667969 5792.2734375 118.10785675048828 6020.708984375 131.3032989501953 4765.7890625 134.18569946289062 10560.158203125 134.19261169433594 9382.5048828125 134.21522521972656 5643.58251953125 134.2268829345703 8876.474609375 134.23959350585938 5989.1806640625 134.27513122558594 11172.421875 134.29786682128906 5479.9365234375 134.32534790039062 7219.98095703125 137.41677856445312 7651.30517578125 143.9593963623047 11655.1337890625 143.98548889160156 16128.69140625 143.9902801513672 11309.904296875 144.00628662109375 20817.138671875 144.01101684570312 16060.16796875 144.016845703125 25460.349609375 144.0214385986328 18548.818359375 144.0456085205078 3570311.5 144.06886291503906 24466.015625 144.0739288330078 20437.947265625 144.07945251464844 22375.859375 144.08421325683594 14232.9248046875 144.54844665527344 5340.388671875 159.0328826904297 42498.4375 166.27113342285156 7188.33642578125 188.03355407714844 7771.087890625 192.40821838378906 6823.4580078125 198.4722442626953 5932.34619140625 198.52088928222656 7416.15869140625 199.28492736816406 13304.5126953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677819 PEPMASS=377.078552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677819 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677819 SCANS=556 96.01029968261719 5541.66455078125 96.01634216308594 5388.2568359375 96.0360107421875 14152.0546875 96.05146026611328 8882.1484375 96.062744140625 7870.10888671875 96.0683822631836 5989.73681640625 96.0771255493164 4422.71484375 96.08914184570312 9822.0029296875 96.10652160644531 11024.755859375 96.11117553710938 4520.55126953125 96.1214370727539 7763.95751953125 96.13672637939453 9848.5556640625 96.14889526367188 6620.72607421875 96.16429138183594 6777.4677734375 96.17723846435547 6605.34912109375 113.83617401123047 5011.81982421875 131.26954650878906 7119.36474609375 134.12237548828125 9879.521484375 134.1334228515625 9453.5029296875 134.16505432128906 8397.490234375 134.1919403076172 8146.31005859375 134.20289611816406 5823.1318359375 134.22610473632812 7764.81591796875 134.24415588378906 10444.0439453125 134.272705078125 8238.7578125 134.2890167236328 6347.83251953125 144.0455322265625 1019593.375 159.0335693359375 9984.921875 166.2760467529297 7216.83056640625 187.86895751953125 8871.31640625 187.87606811523438 12551.435546875 187.8926239013672 10827.4443359375 187.89944458007812 15113.8359375 187.90760803222656 13872.0224609375 187.9151611328125 16459.982421875 187.93112182617188 16126.296875 187.93865966796875 20191.375 187.94625854492188 23436.62109375 187.9547119140625 19636.01953125 187.96197509765625 25412.18359375 187.96974182128906 29705.580078125 187.97772216796875 30538.05078125 187.98533630371094 36633.49609375 187.99404907226562 31709.5703125 188.00042724609375 50258.08203125 188.00901794433594 24817.490234375 188.0352325439453 6236483.5 188.0631866455078 43305.05859375 188.0715789794922 34100.02734375 188.0786590576172 42916.0859375 188.0867156982422 32082.599609375 188.0944366455078 30313.34375 188.102294921875 26729.2734375 188.11012268066406 24355.28515625 188.11782836914062 24336.064453125 188.12591552734375 18814.5625 188.1331787109375 21544.005859375 188.14930725097656 14185.5361328125 188.15692138671875 14740.8017578125 188.1644744873047 15556.193359375 188.1885223388672 10531.7841796875 188.1955108642578 14920.5361328125 188.20494079589844 7562.84521484375 188.21107482910156 14293.826171875 188.2272491455078 8386.845703125 188.23458862304688 12574.3046875 188.2655792236328 10739.31640625 188.32046508789062 9344.5615234375 198.5210723876953 8286.314453125 199.28485107421875 11855.46484375 200.33035278320312 7727.8935546875 200.35189819335938 12566.0029296875 200.36888122558594 7687.25732421875 200.3912811279297 7944.96484375 200.41424560546875 10227.4521484375 200.4334259033203 14430.962890625 200.459228515625 9935.0439453125 200.47528076171875 8820.9521484375 200.51902770996094 11607.3876953125 200.5537872314453 11480.1103515625 200.61203002929688 11571.3916015625 200.63543701171875 6430.87109375 202.05638122558594 4995.4833984375 205.28285217285156 6367.22607421875 241.2460479736328 5449.18896484375 259.80816650390625 5130.31689453125 259.8249206542969 4332.689453125 264.5435485839844 4970.66943359375 271.25518798828125 12077.423828125 273.6119689941406 10432.1083984375 277.70599365234375 4721.0341796875 279.3103332519531 5133.93115234375 279.5784606933594 5274.36376953125 279.6052551269531 6141.5712890625 283.86181640625 15378.654296875 331.31396484375 9206.9619140625 331.4994812011719 5822.97119140625 331.5249328613281 7108.052734375 331.75201416015625 5071.16845703125 339.2555236816406 5682.33935546875 339.3421630859375 13446.7177734375 340.9239501953125 35556.7734375 340.9588623046875 5638.650390625 354.2828063964844 8484.45703125 354.31610107421875 10487.6142578125 384.6387634277344 7781.1181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677820 PEPMASS=399.060333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677820 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677820 SCANS=567 96.0263442993164 7561.28466796875 96.03358459472656 12169.9384765625 96.04437255859375 11296.58984375 96.06158447265625 13776.296875 96.06742858886719 8239.275390625 96.07644653320312 10667.6630859375 96.0859603881836 10682.7685546875 96.09465026855469 10759.6005859375 96.10675048828125 6560.8974609375 96.1152114868164 9748.8447265625 96.1253433227539 8479.439453125 96.13352966308594 6113.34423828125 96.14655303955078 8323.703125 96.15927124023438 7175.94775390625 96.16796112060547 5791.25927734375 131.29412841796875 5458.37548828125 131.3042755126953 5181.60693359375 134.13584899902344 6662.1376953125 134.1607666015625 7555.8720703125 134.1746826171875 7550.08740234375 134.18035888671875 7693.07666015625 134.19097900390625 11391.6044921875 134.21934509277344 4684.65869140625 134.2254180908203 5204.8603515625 134.23544311523438 10152.4013671875 134.28932189941406 4670.42431640625 134.29531860351562 4338.99951171875 136.30567932128906 5528.755859375 137.4163818359375 6250.62841796875 144.04541015625 162227.59375 148.7657012939453 4767.23388671875 156.05271911621094 5642.748046875 157.5052490234375 6003.87158203125 163.79347229003906 4901.01513671875 188.03533935546875 276006.09375 192.4051055908203 8448.1875 196.15623474121094 5087.5595703125 199.28575134277344 12620.517578125 200.32061767578125 5156.8515625 200.3768768310547 7493.93017578125 200.4267120361328 10350.0986328125 200.44888305664062 12039.0126953125 200.4763946533203 6656.2734375 200.4945526123047 7231.212890625 200.51170349121094 9828.125 200.53170776367188 10292.818359375 200.59207153320312 10741.9345703125 200.6149139404297 6848.50439453125 200.6414794921875 4385.79345703125 200.66244506835938 6797.03125 200.697265625 4180.27197265625 205.27720642089844 8439.6533203125 271.32025146484375 10475.169921875 273.6097106933594 7836.75732421875 276.91204833984375 5274.94580078125 277.8910827636719 5570.7001953125 279.63037109375 5667.76611328125 279.6946716308594 6389.94873046875 279.9642028808594 4704.13818359375 280.075927734375 5808.35546875 283.8624267578125 14455.923828125 292.19921875 4790.18896484375 311.082275390625 12474.61328125 331.2958984375 5013.16650390625 331.3496398925781 7357.2021484375 339.33258056640625 11542.6044921875 340.9456481933594 32645.703125 354.3791198730469 16276.8037109375 355.07025146484375 80806.015625 384.6480712890625 6771.70458984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677821 PEPMASS=188.035614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677821 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677821 SCANS=547 53.105045318603516 12612.763671875 55.62563705444336 14131.4140625 55.628360748291016 19245.095703125 55.631099700927734 26244.17578125 55.634185791015625 15618.23046875 55.63994598388672 48128.44921875 55.643184661865234 51538.890625 55.646095275878906 35774.0234375 55.648433685302734 46945.75390625 55.651309967041016 100267.9140625 55.654144287109375 28593.150390625 55.657875061035156 59002.734375 55.66344451904297 69803.921875 55.66637420654297 84646.859375 55.669681549072266 29490.90234375 55.672447204589844 32026.474609375 55.67390823364258 29963.142578125 55.677188873291016 28465.416015625 55.67947006225586 42160.9609375 55.682533264160156 54130.68359375 55.686737060546875 26070.93359375 55.690513610839844 52134.546875 55.69386672973633 20696.091796875 55.69829177856445 29157.939453125 55.70323944091797 57286.5703125 55.70764923095703 25218.0078125 55.710479736328125 13792.6513671875 55.71604537963867 48054.48828125 55.71927261352539 35743.4296875 55.72795104980469 32773.48828125 55.731529235839844 21384.173828125 55.73954391479492 26233.552734375 55.7435188293457 15110.2041015625 55.75249099731445 20831.193359375 55.755149841308594 11423.890625 65.99788665771484 19422.884765625 67.49681854248047 12380.9189453125 70.51065826416016 10797.939453125 71.46057891845703 18007.947265625 71.46464538574219 22260.361328125 71.46907806396484 35580.51953125 71.47669219970703 50670.54296875 71.48645782470703 43165.140625 71.49456024169922 55374.03125 71.4998550415039 41202.5 71.51546478271484 39014.45703125 71.52218627929688 29427.564453125 71.53492736816406 33335.12109375 71.54566955566406 14619.013671875 71.55368041992188 44702.56640625 71.5710220336914 37174.3828125 71.58838653564453 27933.896484375 71.60694885253906 16824.326171875 73.2474136352539 13377.4130859375 82.72126007080078 12027.6484375 85.16777801513672 15237.119140625 85.1739273071289 35469.421875 85.17892456054688 14363.66796875 88.69686126708984 15237.986328125 88.72660827636719 13148.513671875 92.05094146728516 23270.65625 95.1336669921875 16903.31640625 95.14167785644531 17120.4375 95.15303039550781 20350.30859375 95.15833282470703 25084.0859375 95.16944885253906 21259.873046875 95.17377471923828 30349.453125 95.18119812011719 38910.5 95.19110870361328 26015.310546875 95.21333312988281 29407.90234375 95.22269439697266 19591.7109375 95.24561309814453 26955.322265625 95.26605224609375 10460.498046875 95.27204895019531 40061.25390625 95.29908752441406 24618.568359375 95.32610321044922 13407.8310546875 95.35245513916016 13647.0908203125 112.16535186767578 12493.0263671875 119.62002563476562 11297.853515625 131.2256622314453 10988.943359375 132.87649536132812 14920.7646484375 132.89370727539062 18641.64453125 132.91807556152344 23835.375 132.93728637695312 23242.076171875 132.963623046875 19929.669921875 132.97962951660156 26229.728515625 133.00146484375 26351.640625 133.02651977539062 18299.931640625 133.0380859375 17571.12890625 143.5433807373047 42686.140625 143.56394958496094 15116.3505859375 143.56817626953125 19119.984375 143.72996520996094 29112.419921875 143.73414611816406 15586.365234375 143.7664337158203 34044.3125 143.77072143554688 20135.32421875 143.78720092773438 37744.3828125 143.79197692871094 27841.8203125 143.80813598632812 37621.0234375 143.81263732910156 28555.298828125 143.81851196289062 45685.21484375 143.82337951660156 30629.19921875 143.8284454345703 31334.9921875 143.83938598632812 51601.44921875 143.84400939941406 34142.8046875 143.84970092773438 42598.0703125 143.8543243408203 32801.984375 143.86016845703125 49566.2265625 143.8653564453125 44388.9921875 143.87001037597656 39510.0078125 143.8757781982422 48149.5 143.88101196289062 56309.640625 143.8859100341797 51400.2734375 143.8910369873047 46071.73828125 143.89683532714844 69151.875 143.9010009765625 42313.41015625 143.9071807861328 68048.0859375 143.91195678710938 53465.98046875 143.9171905517578 52736.24609375 143.92291259765625 92335.921875 143.92726135253906 56640.609375 143.93299865722656 72159.3828125 143.93838500976562 87330.9375 143.94354248046875 83030.6171875 143.9486541748047 78010.359375 143.95364379882812 74120.328125 143.95928955078125 102142.140625 143.96429443359375 100211.6328125 143.96974182128906 117011.28125 143.97454833984375 100727.4296875 143.9801483154297 141340.453125 143.98532104492188 148478.984375 143.99029541015625 132025.984375 143.995849609375 173598.671875 144.0006561279297 147079.078125 144.00621032714844 204990.25 144.01144409179688 232850.671875 144.0165557861328 230191.71875 144.0218505859375 251360.625 144.02703857421875 267593.53125 144.0457000732422 38494976.0 144.0631561279297 187812.234375 144.06893920898438 280672.90625 144.073974609375 246237.5 144.07920837402344 212006.921875 144.08445739746094 194794.125 144.08985900878906 194972.203125 144.09483337402344 156819.6875 144.10023498535156 150914.765625 144.1053924560547 133181.078125 144.1105194091797 111898.2109375 144.115966796875 131833.90625 144.1211395263672 114667.921875 144.1262664794922 103149.703125 144.13143920898438 91605.078125 144.13697814941406 104159.265625 144.14202880859375 90019.515625 144.14706420898438 71157.4140625 144.15245056152344 72819.8984375 144.1577911376953 75720.5625 144.16302490234375 72307.0 144.16810607910156 63375.77734375 144.1734619140625 63893.53515625 144.17872619628906 67808.046875 144.18374633789062 54656.8046875 144.1891632080078 57785.4296875 144.19435119628906 53001.9140625 144.19960021972656 53225.17578125 144.2047882080078 49285.4140625 144.2101593017578 49421.19921875 144.21524047851562 48344.58203125 144.22042846679688 42045.03515625 144.2259521484375 50643.61328125 144.2306671142578 35149.4921875 144.23638916015625 47349.84375 144.24147033691406 39725.1953125 144.24676513671875 38800.48828125 144.25184631347656 34030.21484375 144.26254272460938 38737.0234375 144.2676239013672 32964.6171875 144.27835083007812 39022.703125 144.28317260742188 29045.865234375 144.309814453125 35451.7109375 144.31446838378906 23331.283203125 144.42523193359375 24465.056640625 144.4293975830078 12249.611328125 144.51988220214844 24530.90234375 144.5415496826172 18575.32421875 144.55047607421875 45666.3671875 144.57232666015625 24013.423828125 144.57635498046875 13166.427734375 155.42913818359375 13776.28515625 159.03282165527344 553244.25 166.66775512695312 18077.279296875 173.5272979736328 16871.609375 188.03550720214844 512901.4375 192.26034545898438 11832.0283203125 192.2805938720703 19728.66015625 198.4920654296875 15710.994140625 198.51235961914062 15081.0224609375 198.5361785888672 25197.4296875 198.57228088378906 23803.291015625 198.61732482910156 35098.06640625 198.69342041015625 34548.41796875 198.71682739257812 21100.86328125 198.7344512939453 26411.830078125 198.76600646972656 16746.146484375 198.78094482421875 19904.54296875 198.7998046875 21291.470703125 198.82093811035156 13174.54296875 199.57012939453125 30339.279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677822 PEPMASS=377.078278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677822 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677822 SCANS=543 95.15229034423828 6373.1376953125 95.16062927246094 8249.4921875 95.16736602783203 15734.8759765625 95.17728424072266 14603.818359375 95.18738555908203 8931.1865234375 95.21526336669922 8431.310546875 95.22461700439453 7946.3017578125 95.23060607910156 10123.548828125 95.24235534667969 8234.35546875 95.24827575683594 8381.80859375 95.27530670166016 9897.234375 95.28137969970703 6074.00244140625 95.29539489746094 5209.93603515625 95.30201721191406 6520.50341796875 95.30976104736328 5130.9052734375 102.68866729736328 5673.0390625 103.2040786743164 4839.10595703125 132.87010192871094 5437.48388671875 132.9080047607422 6857.373046875 132.9156494140625 12423.705078125 132.93148803710938 6661.275390625 132.9866485595703 11384.1123046875 133.0039825439453 10444.0546875 133.0407257080078 8146.33642578125 133.0855712890625 10239.673828125 142.4236297607422 4956.30517578125 144.04571533203125 1454162.5 150.11793518066406 4754.2548828125 159.03262329101562 13635.0537109375 166.6634979248047 7248.09326171875 187.29220581054688 7071.88720703125 187.7451171875 6252.31591796875 187.7515106201172 12564.3095703125 187.76710510253906 10280.978515625 187.80734252929688 9006.0048828125 187.81358337402344 15041.01953125 187.83033752441406 9806.0810546875 187.83741760253906 16361.255859375 187.8450164794922 12526.2265625 187.88430786132812 17029.439453125 187.89169311523438 21010.68359375 187.89991760253906 18017.79296875 187.90753173828125 20462.0859375 187.91517639160156 24341.0859375 187.92340087890625 20655.205078125 187.93069458007812 27417.310546875 187.93881225585938 26388.486328125 187.9463348388672 32155.00390625 187.95436096191406 32657.876953125 187.96202087402344 35222.7734375 187.969970703125 38916.015625 187.97750854492188 46380.8515625 187.98550415039062 48164.58203125 187.99319458007812 53970.1484375 188.00086975097656 60908.5390625 188.00869750976562 49570.38671875 188.01840209960938 61219.72265625 188.03546142578125 8699809.0 188.06332397460938 52106.6796875 188.0712432861328 53103.06640625 188.07891845703125 52197.6015625 188.0866241455078 50458.51171875 188.09454345703125 42155.25390625 188.10227966308594 39684.51953125 188.11001586914062 37182.05859375 188.11793518066406 32335.1640625 188.12564086914062 29700.951171875 188.1336212158203 25406.21484375 188.14134216308594 25341.9921875 188.14894104003906 25764.8984375 188.1571044921875 20090.591796875 188.16465759277344 23690.65234375 188.17234802246094 18977.271484375 188.1804962158203 16845.021484375 188.18788146972656 19615.765625 188.2354736328125 11197.638671875 188.24232482910156 14395.421875 188.3839874267578 7623.828125 188.39035034179688 8242.5224609375 188.78396606445312 8503.2021484375 189.0398712158203 12222.400390625 192.2928009033203 11423.2314453125 198.5312957763672 12165.9228515625 198.54318237304688 8907.048828125 198.5607452392578 6710.65673828125 198.6254119873047 9032.5380859375 198.64190673828125 9052.091796875 198.69361877441406 12710.91015625 198.75448608398438 8719.2734375 198.7778778076172 10517.7451171875 198.83717346191406 8991.681640625 198.91668701171875 7112.853515625 199.57199096679688 13427.677734375 205.76100158691406 9882.4775390625 259.5292663574219 5409.30224609375 260.4144287109375 8237.5263671875 269.5796813964844 5401.15185546875 271.16265869140625 18321.564453125 276.91436767578125 5141.45361328125 282.4841613769531 5275.7998046875 283.86419677734375 19592.0703125 301.270263671875 5299.30810546875 328.3310546875 10752.3935546875 340.1347351074219 12685.6552734375 340.6659240722656 28919.716796875 354.1730651855469 16274.8251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677823 PEPMASS=399.060455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677823 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677823 SCANS=545 95.16200256347656 7171.95703125 95.17695617675781 10843.51171875 95.18911743164062 14383.4052734375 95.19532775878906 11215.0595703125 95.20220184326172 12122.3837890625 95.21109771728516 8837.962890625 95.2195816040039 5899.259765625 95.23529815673828 8434.8203125 95.2444839477539 7654.11962890625 95.25418853759766 7290.322265625 95.2646713256836 9664.3505859375 95.28083801269531 6908.484375 95.29652404785156 9130.154296875 98.20021057128906 4878.12744140625 99.00840759277344 5019.55615234375 104.3879165649414 4328.115234375 109.93724060058594 5771.91943359375 118.55925750732422 4939.798828125 131.2190704345703 7566.51611328125 132.9243621826172 7043.080078125 132.9381866455078 6101.5087890625 132.9462127685547 9960.21484375 132.96456909179688 13245.099609375 132.99029541015625 7116.548828125 133.00860595703125 9262.6259765625 133.03421020507812 7415.6953125 133.0691680908203 6357.21923828125 137.74282836914062 7302.24072265625 144.0455780029297 432112.03125 145.82894897460938 5792.16357421875 152.11709594726562 4773.63720703125 158.3805389404297 4596.2939453125 160.41249084472656 4509.947265625 166.66729736328125 7627.6640625 175.0618133544922 4892.037109375 188.0353240966797 771370.125 192.2821807861328 10615.7314453125 198.55543518066406 5613.7763671875 198.5764617919922 7195.60107421875 198.5926055908203 9430.8359375 198.61270141601562 9888.783203125 198.6558074951172 8820.224609375 198.67166137695312 10458.669921875 198.69082641601562 9786.4716796875 198.73190307617188 8450.54296875 198.75718688964844 9304.9404296875 198.7808074951172 15428.564453125 198.8021697998047 9112.6904296875 198.864501953125 10659.8740234375 198.96522521972656 5639.5712890625 199.56919860839844 16233.599609375 203.31768798828125 4647.90185546875 205.76449584960938 7987.35009765625 239.55239868164062 6511.20654296875 252.36383056640625 5391.89990234375 258.3323669433594 5083.490234375 260.4189453125 8904.720703125 271.1513977050781 13593.95703125 280.4301452636719 6342.4541015625 280.5633239746094 4724.29296875 280.6433410644531 7100.943359375 280.9052734375 6401.05078125 283.8636779785156 19625.201171875 290.31103515625 4970.82373046875 311.0798645019531 43636.83203125 328.40264892578125 11644.0 328.5481262207031 6123.6328125 328.5985107421875 7256.990234375 340.1388244628906 14228.2744140625 340.685791015625 32767.6875 342.9103698730469 5862.6455078125 348.9250183105469 6637.7578125 354.1543273925781 15068.9921875 355.0701599121094 249723.984375 384.4161376953125 4925.796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677824 PEPMASS=188.035675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677824 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677824 SCANS=546 55.71569061279297 27559.466796875 55.719139099121094 17508.478515625 55.72453308105469 22315.73828125 55.727725982666016 51401.23828125 55.731414794921875 61907.390625 55.736507415771484 47102.890625 55.740779876708984 89348.1796875 55.74357223510742 69347.5703125 55.7472038269043 25403.90234375 55.74972152709961 71201.640625 55.75300979614258 67584.9921875 55.755672454833984 37994.8984375 55.7592887878418 43454.85546875 55.76492691040039 41517.43359375 55.76806640625 16058.4736328125 55.77116775512695 25230.787109375 55.77415466308594 35546.00390625 55.780338287353516 33210.59765625 55.78264236450195 34057.37890625 55.78590393066406 36506.4921875 55.78898620605469 35440.73046875 55.794639587402344 38969.1484375 55.79793167114258 43076.7578125 55.80099105834961 25792.017578125 55.806602478027344 33426.1953125 55.81010437011719 21151.5 55.813350677490234 26147.337890625 55.81865310668945 22990.15625 55.83135986328125 19160.0390625 55.83407974243164 12655.2744140625 55.837371826171875 21394.134765625 61.78733825683594 11477.9150390625 65.4969482421875 13377.953125 71.57376098632812 30635.1484375 71.57862854003906 28409.626953125 71.58651733398438 33794.2578125 71.59059143066406 35841.5078125 71.59591674804688 42143.1328125 71.60516357421875 56445.5 71.61038208007812 52844.7734375 71.61375427246094 20619.48046875 71.62067413330078 19070.1640625 71.62540435791016 23714.1171875 71.62793731689453 15676.49609375 71.63162231445312 14937.771484375 71.63552856445312 13844.8115234375 71.6407699584961 29023.234375 71.64441680908203 23006.78515625 71.65302276611328 22039.40234375 71.65803527832031 30103.810546875 71.66236877441406 31875.984375 71.6701431274414 23551.76171875 71.67572784423828 11051.556640625 71.6800765991211 18066.30078125 71.68800354003906 16276.6181640625 71.69799041748047 13423.2021484375 71.7251968383789 11642.23828125 74.69369506835938 11389.7490234375 78.24283599853516 11819.6611328125 82.10328674316406 11117.2958984375 85.17938995361328 30361.77734375 92.05078125 27478.41796875 95.30026245117188 14740.9990234375 95.30693817138672 20173.27734375 95.3149185180664 26644.166015625 95.32034301757812 16452.556640625 95.32837677001953 49718.8046875 95.3362808227539 36415.3046875 95.38276672363281 27360.78515625 95.3899917602539 18010.5078125 95.40338134765625 18721.16015625 95.40906524658203 25298.677734375 95.4166488647461 19558.990234375 95.44437408447266 15490.05078125 102.6872787475586 14915.841796875 109.15353393554688 12510.615234375 121.064697265625 13038.697265625 130.27639770507812 10932.8193359375 131.220703125 15437.3994140625 133.1185302734375 23733.748046875 133.13795471191406 35848.109375 133.15109252929688 17568.1953125 133.15936279296875 14666.4736328125 133.18341064453125 20865.421875 133.22715759277344 24331.34765625 133.27102661132812 18954.560546875 141.36334228515625 16207.1298828125 143.53802490234375 25686.931640625 143.54713439941406 54798.875 143.56356811523438 20358.8671875 143.568359375 22485.384765625 143.79237365722656 37531.35546875 143.79713439941406 27422.625 143.82362365722656 44156.04296875 143.82882690429688 41106.41015625 143.8338165283203 44251.49609375 143.83912658691406 44752.09765625 143.84410095214844 41330.44921875 143.849853515625 53783.3828125 143.85394287109375 31631.775390625 143.86029052734375 62260.81640625 143.86459350585938 38106.8515625 143.8707275390625 65591.203125 143.87547302246094 49191.265625 143.88050842285156 34942.3203125 143.88624572753906 72563.8984375 143.89102172851562 54450.00390625 143.896484375 60143.1953125 143.90179443359375 59218.15234375 143.9070281982422 76268.53125 143.91201782226562 69108.0625 143.9175262451172 71351.296875 143.92218017578125 59818.76953125 143.927978515625 88635.4140625 143.9330291748047 78677.5234375 143.9380340576172 71068.4296875 143.94357299804688 93642.9453125 143.9486846923828 92511.5078125 143.95399475097656 100558.859375 143.95901489257812 93216.140625 143.96437072753906 109412.3046875 143.96966552734375 124374.7578125 143.9747314453125 128630.546875 143.98016357421875 144408.21875 143.9850311279297 137466.3125 143.99063110351562 177491.78125 143.99563598632812 167069.640625 144.00076293945312 170646.34375 144.00631713867188 237720.40625 144.0111846923828 220990.53125 144.016845703125 307952.59375 144.02159118652344 260489.9375 144.0269775390625 250768.5 144.04568481445312 41951680.0 144.06382751464844 245641.90625 144.06884765625 297755.0625 144.07382202148438 236950.75 144.07933044433594 250635.96875 144.08438110351562 206129.28125 144.08985900878906 220501.390625 144.09490966796875 177750.328125 144.10009765625 152280.953125 144.10546875 160050.3125 144.1106414794922 140764.390625 144.11578369140625 121959.9765625 144.12120056152344 127269.3828125 144.12625122070312 111219.5859375 144.13165283203125 113300.6171875 144.13673400878906 96690.9140625 144.14202880859375 95105.578125 144.1472930908203 91882.3125 144.15249633789062 86456.0078125 144.1577911376953 82998.1484375 144.16262817382812 64451.12109375 144.16839599609375 89094.84375 144.17347717285156 73907.5859375 144.17848205566406 56627.1328125 144.1837921142578 61725.76171875 144.18919372558594 66358.421875 144.19430541992188 56514.66796875 144.19969177246094 63705.0703125 144.2047576904297 51618.9375 144.21011352539062 64465.578125 144.2152862548828 52283.95703125 144.2203369140625 43485.0 144.2259063720703 52097.5859375 144.2308807373047 40960.18359375 144.23638916015625 57198.0390625 144.24130249023438 42877.671875 144.24658203125 39452.10546875 144.2521209716797 47415.0234375 144.2570037841797 36695.90234375 144.26785278320312 42668.62890625 144.2727508544922 35341.6484375 144.27806091308594 36400.66015625 144.2941436767578 42057.6484375 144.29879760742188 26707.7265625 144.30453491210938 44849.16015625 144.30892944335938 25090.515625 144.3569793701172 34556.11328125 144.361572265625 20374.951171875 144.36749267578125 30871.322265625 144.37222290039062 23121.439453125 144.39370727539062 31037.248046875 144.39834594726562 19734.009765625 144.5249786376953 30041.525390625 144.546630859375 49577.34765625 144.55609130859375 24917.6640625 146.89541625976562 16033.466796875 159.03289794921875 657069.125 171.18844604492188 13219.654296875 188.03555297851562 2263973.75 189.41065979003906 13207.4775390625 192.2866973876953 24179.2578125 198.7655487060547 22920.861328125 198.8684844970703 43618.71484375 198.88958740234375 20721.55078125 198.90902709960938 19493.591796875 198.9535369873047 25084.79296875 198.9922332763672 16538.330078125 199.03366088867188 31887.64453125 199.05661010742188 25072.978515625 199.117431640625 13091.8076171875 199.19970703125 15534.05859375 199.27696228027344 12968.2431640625 199.55557250976562 29959.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677825 PEPMASS=377.078674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677825 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677825 SCANS=547 90.80767822265625 4550.05322265625 93.70014190673828 4798.0498046875 95.27047729492188 10283.4326171875 95.27603912353516 9904.0576171875 95.28611755371094 14146.1572265625 95.2943344116211 11132.0908203125 95.30748748779297 8496.267578125 95.3140640258789 8907.955078125 95.32733917236328 8006.6171875 95.3312759399414 7721.650390625 95.34101104736328 6474.17822265625 95.36106872558594 14261.8251953125 95.38883972167969 9416.30859375 95.41529846191406 7379.990234375 104.64513397216797 4385.05224609375 112.97687530517578 5217.8994140625 124.2297134399414 4570.87060546875 131.241455078125 8837.751953125 133.02999877929688 5647.27392578125 133.061767578125 6788.7880859375 133.0755615234375 9742.123046875 133.0958709716797 7350.64990234375 133.10145568847656 8046.33642578125 133.12222290039062 13010.763671875 133.15554809570312 7417.640625 133.20132446289062 10884.0302734375 133.2458038330078 6778.49169921875 144.0456085205078 1398034.375 144.66363525390625 4788.20556640625 149.00262451171875 5392.11767578125 157.43081665039062 5105.88671875 159.03297424316406 13143.0673828125 168.84375 4977.8955078125 169.6185760498047 4781.67919921875 170.66531372070312 5075.01416015625 173.5662384033203 6852.7802734375 187.7924041748047 7254.32763671875 187.79803466796875 14755.78125 187.8148956298828 10049.2001953125 187.82162475585938 13213.38671875 187.82974243164062 12574.64453125 187.83714294433594 14749.43359375 187.8463592529297 9605.591796875 187.85256958007812 18294.2578125 187.86187744140625 11449.7451171875 187.86827087402344 19420.404296875 187.8765869140625 14563.38671875 187.88401794433594 18750.03125 187.89195251464844 17733.478515625 187.89993286132812 18217.3203125 187.9073486328125 23217.892578125 187.9153289794922 22739.603515625 187.9232635498047 22986.80078125 187.93096923828125 25269.654296875 187.9384307861328 31860.958984375 187.94680786132812 26507.46875 187.95407104492188 34564.171875 187.96206665039062 35413.1796875 187.9699249267578 37705.84765625 187.9776611328125 43405.6328125 187.98533630371094 49895.85546875 187.9935760498047 48256.9453125 188.00074768066406 65558.7578125 188.00856018066406 50459.921875 188.03538513183594 8702893.0 188.0633544921875 48883.8359375 188.0714874267578 49925.74609375 188.07864379882812 58152.015625 188.0867156982422 47663.27734375 188.09457397460938 41869.46484375 188.10218811035156 41650.8046875 188.11004638671875 36643.69140625 188.11788940429688 32660.966796875 188.125732421875 28548.068359375 188.1335906982422 26000.5 188.14112854003906 27486.724609375 188.14915466308594 23182.541015625 188.15692138671875 21456.46484375 188.16465759277344 21091.751953125 188.1806640625 14971.5439453125 188.18807983398438 17113.59375 188.19569396972656 18734.197265625 188.20408630371094 13499.794921875 188.2113494873047 16166.541015625 188.22743225097656 12776.1923828125 188.23468017578125 14716.9970703125 188.78318786621094 12626.373046875 189.03878784179688 13110.3857421875 191.0829620361328 17738.7265625 191.10989379882812 24750.9140625 191.1193084716797 20461.60546875 191.13919067382812 15866.7001953125 191.18934631347656 6081.1376953125 192.3139190673828 8248.341796875 198.7448272705078 6117.498046875 198.7699432373047 20008.61328125 198.82095336914062 14027.5927734375 198.83836364746094 8720.1923828125 198.85769653320312 10974.60546875 198.89854431152344 9255.0986328125 198.91647338867188 13046.5390625 198.93780517578125 5279.23681640625 199.0026397705078 9448.228515625 199.0157928466797 5675.10009765625 199.55726623535156 13393.4736328125 205.7789764404297 8420.2333984375 240.02838134765625 5981.16162109375 260.4436950683594 8855.953125 271.19659423828125 14571.283203125 280.6145935058594 5034.732421875 280.702880859375 9258.3046875 283.8619079589844 13105.064453125 296.9383239746094 5322.5546875 328.7129821777344 8863.984375 340.1711730957031 10172.806640625 340.7447509765625 31700.083984375 348.30865478515625 5178.33935546875 354.21722412109375 13255.349609375 389.5474548339844 4986.02783203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677826 PEPMASS=399.060486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677826 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677826 SCANS=551 95.26283264160156 5501.6015625 95.26907348632812 5658.50732421875 95.28256225585938 4852.44580078125 95.28993225097656 12217.28125 95.29691314697266 17989.474609375 95.30706024169922 10971.01171875 95.3132553100586 6925.59716796875 95.34126281738281 10276.4931640625 95.35111236572266 14963.4013671875 95.3713150024414 10809.173828125 95.4005126953125 10444.119140625 95.42639923095703 9878.845703125 95.4542236328125 4551.84130859375 99.91051483154297 5763.62060546875 109.35135650634766 4323.23583984375 120.08534240722656 5039.8935546875 130.40274047851562 4403.70703125 131.20211791992188 6507.71875 133.05276489257812 4512.55859375 133.0879669189453 11956.1474609375 133.10879516601562 9542.0732421875 133.1437225341797 6860.7490234375 133.1530303955078 8705.55859375 133.1641082763672 9259.1552734375 133.17941284179688 5614.29638671875 133.21279907226562 6334.4697265625 133.2295379638672 6369.1025390625 133.26292419433594 5727.21044921875 136.14334106445312 5566.7314453125 143.40267944335938 5945.61962890625 144.04556274414062 505185.875 145.32533264160156 4572.12109375 188.03533935546875 861743.4375 191.0794219970703 12735.1083984375 191.10311889648438 18307.1953125 191.12017822265625 16897.490234375 191.141845703125 10928.1474609375 192.25868225097656 8966.4765625 198.7864990234375 9201.72265625 198.80528259277344 17133.76953125 198.86512756347656 6339.80126953125 198.8873291015625 16446.68359375 198.90982055664062 7495.74560546875 198.95079040527344 7855.02392578125 198.95989990234375 7676.84814453125 199.00018310546875 10264.9013671875 199.03298950195312 5768.119140625 199.0819854736328 6878.5341796875 199.10655212402344 5602.72607421875 199.14454650878906 7972.05859375 199.5534210205078 14783.9921875 205.66873168945312 5008.2607421875 205.7823486328125 5836.45068359375 216.8268585205078 5185.958984375 228.92532348632812 5548.54931640625 229.55111694335938 5264.0556640625 253.95310974121094 4571.3447265625 257.5167541503906 5447.9287109375 260.4428405761719 9132.3603515625 271.11834716796875 14847.3203125 278.20733642578125 5492.2861328125 278.4910888671875 7703.65087890625 279.3934631347656 5902.69091796875 279.97479248046875 4938.8212890625 283.862060546875 14319.4033203125 311.0811767578125 38276.078125 328.61456298828125 7146.126953125 328.7554626464844 5696.13232421875 328.89398193359375 5516.7294921875 340.1674499511719 13029.509765625 340.6387939453125 5770.88427734375 340.7557373046875 32148.923828125 354.1124267578125 17236.767578125 355.0702209472656 272930.625 END IONS BEGIN IONS TITLE=CCMSLIB00006677827 PEPMASS=188.035553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677827 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677827 SCANS=541 55.740257263183594 16868.419921875 55.74262619018555 19539.189453125 55.74850082397461 18236.337890625 55.75250244140625 54686.58203125 55.75454330444336 57693.2890625 55.76131820678711 15113.2919921875 55.76480484008789 66492.109375 55.76670837402344 69475.3984375 55.769989013671875 39148.60546875 55.77353286743164 39843.18359375 55.77583694458008 40388.87890625 55.778385162353516 18334.3046875 55.781063079833984 44123.296875 55.78520202636719 40837.86328125 55.78915023803711 52763.7265625 55.797645568847656 35212.17578125 55.801082611083984 32690.19921875 55.80479431152344 17232.048828125 55.80971145629883 46890.83203125 55.81657791137695 34385.3203125 55.82200241088867 30397.564453125 55.826316833496094 14399.3818359375 55.82872772216797 36443.34765625 55.83066177368164 14333.0048828125 55.834503173828125 19477.080078125 55.84077072143555 28515.939453125 55.843048095703125 16620.84765625 55.84648132324219 22277.6953125 55.85281753540039 16636.767578125 55.86527633666992 14105.5625 65.99774932861328 20097.40625 67.32221221923828 11148.7255859375 71.60440826416016 18257.33203125 71.6082992553711 35277.859375 71.62572479248047 57993.48046875 71.63568115234375 34301.48046875 71.6390151977539 25982.91015625 71.64701843261719 23891.763671875 71.65422821044922 20264.00390625 71.65837860107422 26999.2109375 71.66817474365234 18491.3046875 71.67084503173828 18712.025390625 71.68181610107422 21709.208984375 71.68900299072266 29508.072265625 71.69841003417969 23932.033203125 71.70755004882812 26391.353515625 71.71231842041016 14155.0947265625 71.72599029541016 11916.4619140625 75.33377075195312 9617.4443359375 82.16806030273438 10386.3193359375 85.16199493408203 29155.927734375 91.66411590576172 9554.7001953125 91.66783142089844 8759.255859375 92.05085754394531 24639.416015625 95.3271255493164 14372.63671875 95.35446166992188 34349.43359375 95.3733139038086 27559.8125 95.37997436523438 20374.05078125 95.39665985107422 9722.4453125 95.40259552001953 17088.216796875 95.41393280029297 18646.15625 95.44071197509766 15550.3564453125 95.45350646972656 23149.607421875 95.4736099243164 13879.2607421875 95.47994995117188 17433.240234375 95.49116516113281 13778.2919921875 111.23884582519531 11710.1435546875 112.15237426757812 10602.728515625 130.3638458251953 11523.1943359375 131.23077392578125 12963.541015625 133.16844177246094 13584.47265625 133.17857360839844 16051.77734375 133.21644592285156 14336.353515625 133.2726287841797 20003.025390625 133.2890625 16535.875 133.3177490234375 13255.1728515625 133.3332061767578 16940.34375 142.99337768554688 11185.55078125 142.9972686767578 11856.6142578125 143.03887939453125 19427.7734375 143.54727172851562 42781.1875 143.64639282226562 22005.759765625 143.6514434814453 18512.798828125 143.71939086914062 22725.017578125 143.72433471679688 22447.66015625 143.73512268066406 26745.0234375 143.7399444580078 23148.181640625 143.76101684570312 26702.01171875 143.76596069335938 24477.6328125 143.78713989257812 32103.220703125 143.7919921875 25872.29296875 143.8027801513672 37429.1640625 143.80746459960938 26179.662109375 143.8184814453125 40879.2109375 143.82327270507812 31861.455078125 143.82867431640625 32694.00390625 143.83395385742188 37169.25390625 143.83908081054688 37429.86328125 143.84454345703125 47213.203125 143.84925842285156 39664.09765625 143.85507202148438 54660.93359375 143.87071228027344 64942.22265625 143.87498474121094 37324.41015625 143.88079833984375 46646.13671875 143.88604736328125 50551.85546875 143.89146423339844 59979.08203125 143.8963165283203 48054.05859375 143.90164184570312 53312.41015625 143.90725708007812 73361.1796875 143.91151428222656 47404.04296875 143.91741943359375 64801.83203125 143.9226531982422 66567.75 143.9276580810547 61851.53515625 143.93328857421875 90231.5546875 143.93800354003906 65480.7578125 143.94326782226562 69454.8828125 143.94879150390625 87989.109375 143.9539794921875 94154.5859375 143.95912170410156 95530.9375 143.96444702148438 102732.0546875 143.969482421875 95093.5859375 143.97471618652344 104714.6171875 143.9801483154297 130523.90625 143.9851837158203 123255.828125 143.99044799804688 143305.921875 143.99581909179688 171827.25 144.0010528564453 184261.09375 144.00570678710938 149005.890625 144.01148986816406 218502.9375 144.01669311523438 244373.953125 144.02166748046875 218485.015625 144.0271759033203 272611.375 144.0457305908203 37802840.0 144.06317138671875 172015.265625 144.06903076171875 289344.71875 144.0738525390625 225156.390625 144.0792236328125 216882.84375 144.08473205566406 234014.484375 144.08938598632812 156514.84375 144.0949249267578 148779.765625 144.10009765625 141678.96875 144.10557556152344 151884.609375 144.1104736328125 114849.6484375 144.11593627929688 121911.3671875 144.12110900878906 108281.109375 144.1262664794922 95966.2421875 144.13162231445312 95540.53125 144.13673400878906 83206.109375 144.1419677734375 82005.203125 144.14736938476562 86784.875 144.1525115966797 76541.5 144.1576690673828 67348.2890625 144.16302490234375 73192.109375 144.16799926757812 57241.09765625 144.1734161376953 65756.0234375 144.178955078125 74871.46875 144.18310546875 44595.71875 144.18919372558594 55541.64453125 144.19448852539062 56996.8828125 144.19920349121094 41229.5703125 144.20510864257812 61573.69140625 144.20968627929688 41470.37109375 144.21548461914062 51438.03515625 144.22021484375 37233.5 144.231201171875 50667.4140625 144.23635864257812 41943.6953125 144.24127197265625 42332.83203125 144.24649047851562 35247.1328125 144.25209045410156 43862.19921875 144.25706481933594 35973.2421875 144.2626495361328 40298.54296875 144.26722717285156 28165.560546875 144.2730712890625 38206.23828125 144.27793884277344 30022.904296875 144.28350830078125 36208.4296875 144.2884063720703 28728.443359375 144.2940673828125 35326.65234375 144.2987518310547 25569.349609375 144.30453491210938 34032.46484375 144.30958557128906 27339.880859375 144.314697265625 27280.501953125 144.32545471191406 29650.2578125 144.33018493652344 20912.51171875 144.3360137939453 33543.65234375 144.34095764160156 24799.251953125 144.3675079345703 29278.576171875 144.37216186523438 19438.43359375 144.37791442871094 28602.224609375 144.38267517089844 18725.275390625 144.4462127685547 25700.15625 144.51980590820312 21459.009765625 144.52450561523438 18612.533203125 144.5297393798828 19892.423828125 144.5468292236328 49208.8515625 144.55569458007812 17264.583984375 145.3105010986328 16566.328125 159.03292846679688 515535.9375 188.0355987548828 2765741.0 192.3025665283203 15313.7646484375 198.75357055664062 14288.9404296875 198.92401123046875 22505.470703125 198.94546508789062 24474.734375 198.96771240234375 14786.9638671875 199.00454711914062 27196.86328125 199.03073120117188 20986.525390625 199.04978942871094 18321.611328125 199.09201049804688 21992.109375 199.105224609375 23652.779296875 199.12808227539062 14348.5107421875 199.1484832763672 11147.48046875 199.18614196777344 25653.392578125 199.26754760742188 11887.337890625 199.54957580566406 26270.86328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677828 PEPMASS=377.07843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677828 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677828 SCANS=543 93.06819915771484 4830.03564453125 95.32200622558594 5615.81640625 95.32720947265625 6134.26904296875 95.35015869140625 17156.224609375 95.36412811279297 16861.4453125 95.37515258789062 7013.29052734375 95.39415740966797 8702.4287109375 95.40455627441406 10921.8447265625 95.41746520996094 7405.32958984375 95.42237854003906 8798.685546875 95.42890167236328 5944.8740234375 95.44009399414062 6440.1484375 95.45011138916016 9758.14453125 95.46177673339844 5716.041015625 95.47721099853516 8958.564453125 95.48068237304688 8200.7880859375 95.50348663330078 6655.4462890625 112.06356048583984 5404.87939453125 115.28948211669922 5317.60888671875 115.5299072265625 5768.46826171875 126.86811065673828 5475.646484375 131.05126953125 4557.20068359375 133.16403198242188 8387.8828125 133.17530822753906 9667.583984375 133.19461059570312 7871.12353515625 133.2222900390625 12571.4423828125 133.2311248779297 6021.98876953125 133.2834930419922 9746.2119140625 133.3271026611328 7765.66552734375 137.736083984375 8290.650390625 144.04574584960938 1418839.625 144.06912231445312 8740.9580078125 159.03341674804688 16985.708984375 160.0791015625 5351.46875 164.62684631347656 4873.6396484375 166.66281127929688 6199.28515625 173.55331420898438 6215.234375 187.78407287597656 6778.005859375 187.7904510498047 12246.9765625 187.79898071289062 9214.6875 187.80606079101562 15088.7099609375 187.83807373046875 10014.041015625 187.8448944091797 16570.193359375 187.86888122558594 14283.4033203125 187.87608337402344 20753.6171875 187.88453674316406 13924.283203125 187.89190673828125 18662.599609375 187.89952087402344 22948.876953125 187.9080352783203 16147.3173828125 187.91519165039062 22865.57421875 187.9229736328125 25508.142578125 187.93124389648438 24064.24609375 187.93838500976562 32256.5859375 187.94651794433594 28377.982421875 187.9543914794922 30127.806640625 187.96197509765625 36411.8359375 187.96994018554688 37428.7109375 187.97760009765625 45009.05859375 187.98541259765625 50630.03125 187.9932403564453 58999.5546875 188.00111389160156 49281.81640625 188.00856018066406 55951.44140625 188.0355224609375 8545165.0 188.06411743164062 42444.25390625 188.07090759277344 64048.3125 188.078857421875 53638.54296875 188.08660888671875 47060.53515625 188.0945587158203 41404.17578125 188.10223388671875 39283.99609375 188.1101531982422 34807.12109375 188.11781311035156 35255.7890625 188.12564086914062 29752.541015625 188.14163208007812 22162.20703125 188.14881896972656 27875.162109375 188.15721130371094 19592.861328125 188.16445922851562 22192.890625 188.1805419921875 16773.97265625 188.1878204345703 21530.921875 188.203857421875 14680.046875 188.21127319335938 17982.2109375 189.039794921875 19761.876953125 192.30368041992188 13040.4052734375 198.75282287597656 9374.6376953125 198.91464233398438 12302.166015625 198.99586486816406 14868.1787109375 199.03599548339844 6324.287109375 199.06436157226562 8747.9013671875 199.0968780517578 9020.580078125 199.11788940429688 11394.888671875 199.1483612060547 5927.6083984375 199.17930603027344 10074.486328125 199.19827270507812 8728.3779296875 199.54940795898438 12652.7080078125 205.75608825683594 9269.0244140625 223.70819091796875 4637.7939453125 240.0603485107422 5722.8974609375 260.4093322753906 8846.794921875 271.17962646484375 13601.419921875 273.6134338378906 5663.73388671875 283.8645935058594 16560.677734375 301.11669921875 6442.92236328125 328.76129150390625 6497.0458984375 328.81048583984375 6461.98486328125 328.9349365234375 7477.17626953125 340.12799072265625 12027.9521484375 340.67449951171875 35748.4453125 354.1947326660156 14308.5126953125 370.5102844238281 5000.10400390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677829 PEPMASS=399.060699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=kynurenic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677829 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677829 SCANS=545 95.38528442382812 8861.4775390625 95.39440155029297 12821.35546875 95.4007568359375 7200.73388671875 95.40961456298828 16997.39453125 95.41987609863281 8119.84716796875 95.42557525634766 5575.72509765625 95.43147277832031 9085.9716796875 95.4487533569336 6188.24560546875 95.46153259277344 8765.75390625 95.48827362060547 12702.6806640625 95.51476287841797 6795.091796875 95.54056549072266 5572.88818359375 95.5522232055664 5804.587890625 112.92129516601562 5094.8759765625 116.8626708984375 6089.6142578125 117.87760162353516 4953.08740234375 131.47549438476562 4750.7080078125 133.21641540527344 4156.759765625 133.2239532470703 4507.5302734375 133.2372283935547 4453.525390625 133.2468719482422 11081.185546875 133.2688751220703 8059.3603515625 133.28077697753906 6544.3203125 133.33551025390625 7322.27294921875 133.37765502929688 9645.01171875 133.4831085205078 4841.19921875 137.73989868164062 5866.6318359375 144.04566955566406 572971.75 188.0354461669922 989567.1875 192.29583740234375 7463.2568359375 198.75546264648438 8713.248046875 198.9863739013672 5108.30224609375 199.0181121826172 5459.900390625 199.03269958496094 15707.498046875 199.0604248046875 7362.8251953125 199.08956909179688 11318.1005859375 199.1158447265625 8275.3046875 199.14549255371094 6325.70166015625 199.18804931640625 8323.9736328125 199.2124786376953 8057.95556640625 199.2704620361328 6407.54150390625 199.29212951660156 5760.52392578125 199.31045532226562 5380.12890625 199.35279846191406 5825.35595703125 199.43359375 4941.958984375 199.54925537109375 10725.6015625 205.7599334716797 6869.341796875 210.018310546875 8251.6220703125 260.41937255859375 11464.1591796875 271.164306640625 15008.560546875 280.6390380859375 6842.8896484375 283.86444091796875 21402.513671875 288.93341064453125 5332.14208984375 307.29437255859375 5716.4296875 309.5077209472656 4526.2001953125 311.08074951171875 44759.1796875 329.0333557128906 7034.0009765625 329.1490478515625 5982.80126953125 329.1654052734375 6613.3173828125 329.2106628417969 5094.26904296875 329.30377197265625 6250.4072265625 329.34747314453125 4657.19287109375 340.1385803222656 13091.3486328125 340.64410400390625 9035.3681640625 340.68695068359375 34869.6015625 354.1728515625 18329.955078125 355.070068359375 323888.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006677830 PEPMASS=207.077591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677830 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677830 SCANS=250 55.88794708251953 8062.78271484375 55.891212463378906 7525.21142578125 55.89665985107422 10235.6845703125 55.90009307861328 21348.013671875 55.903160095214844 24381.85546875 55.908573150634766 5596.537109375 55.912349700927734 26342.849609375 55.91503143310547 28782.8828125 55.918155670166016 20754.572265625 55.921226501464844 22420.755859375 55.925018310546875 9686.46484375 55.92704772949219 14268.2734375 55.929874420166016 32500.609375 55.93278503417969 23953.6015625 55.93623352050781 11973.4921875 55.943450927734375 9887.23046875 55.949134826660156 19310.240234375 55.954444885253906 11417.5966796875 55.957603454589844 17947.701171875 55.961368560791016 18469.087890625 55.96589279174805 11371.1142578125 55.969913482666016 13810.6943359375 55.973751068115234 11961.8984375 55.97774887084961 14064.4697265625 55.98030090332031 5941.0439453125 55.9825439453125 8736.029296875 55.98670959472656 8563.2353515625 55.989646911621094 9896.8818359375 55.99482345581055 7289.34375 56.00185775756836 8867.9755859375 56.00707244873047 9448.431640625 56.02572250366211 5726.17041015625 56.035831451416016 5410.5107421875 56.03802490234375 5016.64697265625 59.695098876953125 4567.1689453125 65.51095581054688 4864.88916015625 69.55624389648438 4956.39990234375 71.7943344116211 8444.6591796875 71.79887390136719 13199.6845703125 71.81184387207031 12661.6240234375 71.81647491455078 27329.21484375 71.82548522949219 14005.3720703125 71.83366394042969 16128.302734375 71.83806610107422 16775.42578125 71.84741973876953 9228.0830078125 71.85302734375 12520.359375 71.85963439941406 9716.8076171875 71.86527252197266 11760.79296875 71.8724136352539 8277.39453125 71.87828826904297 10782.40625 71.88597869873047 11074.107421875 71.89027404785156 7127.052734375 71.90321350097656 6984.11474609375 71.91471862792969 8990.5048828125 72.00951385498047 19910.82421875 85.2276382446289 7965.51611328125 85.2352066040039 9979.21484375 85.24088287353516 7159.0517578125 85.24797821044922 6427.001953125 86.75531005859375 5093.30908203125 89.98786163330078 4666.32373046875 95.58060455322266 9311.6796875 95.58535766601562 6808.76171875 95.6081771850586 18492.42578125 95.6282730102539 9486.2314453125 95.63450622558594 15311.0048828125 95.65323638916016 7549.43115234375 95.66535949707031 11905.705078125 95.67501068115234 7391.0263671875 95.68287658691406 7126.36865234375 95.6889877319336 4512.73046875 95.6944580078125 6828.3388671875 95.70323944091797 6744.208984375 95.7149887084961 8468.763671875 95.72423553466797 8021.32958984375 95.73101043701172 7036.88525390625 95.74163818359375 8162.91552734375 95.75957489013672 4607.81640625 102.72496032714844 7469.62841796875 113.40142059326172 5137.61376953125 128.0511016845703 11738.892578125 131.27133178710938 7684.96337890625 133.5234832763672 10396.1142578125 133.53262329101562 10871.0478515625 133.56858825683594 8083.6376953125 133.60208129882812 8654.4033203125 133.62490844726562 10292.3017578125 133.6719970703125 9970.345703125 137.49778747558594 6622.92333984375 144.0447540283203 30901.76171875 146.06118774414062 138012.75 150.41339111328125 4994.2509765625 164.565673828125 4749.29833984375 172.040283203125 41519.3515625 190.01583862304688 20895.3984375 190.0233612060547 21672.712890625 190.03335571289062 16679.1015625 190.05091857910156 3444124.75 190.07957458496094 15295.771484375 190.08668518066406 25562.84375 192.36322021484375 11257.4677734375 198.63262939453125 7813.0341796875 199.40408325195312 12505.5615234375 199.44927978515625 9297.4765625 199.4698944091797 9932.0888671875 199.4981231689453 8903.8310546875 199.52976989746094 14433.798828125 199.55792236328125 8026.041015625 199.58056640625 10554.044921875 199.6253662109375 13669.8359375 199.65863037109375 4841.017578125 199.67428588867188 8449.16796875 199.70863342285156 8541.1337890625 199.7895050048828 5164.71630859375 205.39805603027344 7376.3359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677831 PEPMASS=415.161957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677831 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677831 SCANS=271 102.65432739257812 4702.3486328125 107.064453125 5002.9541015625 111.32422637939453 4820.66552734375 112.1324691772461 4808.2607421875 118.97724151611328 5096.857421875 131.271240234375 9446.896484375 133.49261474609375 4789.38330078125 133.5372314453125 11732.1162109375 133.55801391601562 6567.94921875 133.583984375 7054.58740234375 133.63418579101562 7178.8154296875 133.64608764648438 7909.947265625 133.66810607910156 4937.7646484375 133.69110107421875 6661.95556640625 136.49652099609375 4717.37158203125 146.01438903808594 4726.20556640625 166.37078857421875 7897.6201171875 172.37420654296875 4915.93212890625 173.60630798339844 7896.4453125 192.3623504638672 7676.310546875 197.28329467773438 5457.0546875 197.66525268554688 5278.6435546875 198.63711547851562 7340.68994140625 199.40402221679688 12765.779296875 199.46348571777344 11348.736328125 199.47662353515625 12549.2001953125 199.50082397460938 9001.2529296875 199.54443359375 13352.11328125 199.60646057128906 8311.0458984375 199.64163208007812 13691.076171875 199.66294860839844 9511.2734375 199.68882751464844 6397.95849609375 199.72409057617188 9695.8212890625 199.7443389892578 9485.8310546875 199.8090057373047 6070.2626953125 205.39735412597656 8304.029296875 225.6288604736328 5338.841796875 241.55657958984375 4862.01318359375 259.9554748535156 9713.9072265625 263.78387451171875 5202.595703125 271.25836181640625 16680.123046875 273.61151123046875 7367.95458984375 277.4139709472656 5176.47998046875 279.14154052734375 5010.56201171875 279.62811279296875 4742.4677734375 279.757080078125 5347.48095703125 279.7750549316406 5036.8193359375 280.18609619140625 4705.0244140625 283.8635559082031 18178.580078125 285.9522705078125 5467.4970703125 294.9034423828125 5216.9521484375 314.3707580566406 5454.953125 322.8209533691406 4498.921875 329.8501892089844 6185.70703125 335.6659240722656 4697.42236328125 339.5355224609375 11446.7001953125 340.955078125 34077.0234375 340.99853515625 10107.2529296875 354.299560546875 14763.0458984375 410.9053039550781 6713.7353515625 411.0469665527344 5204.8740234375 416.0675354003906 5249.65185546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677832 PEPMASS=207.077499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677832 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677832 SCANS=249 55.871822357177734 6154.31591796875 55.87472152709961 6711.69287109375 55.88401412963867 18995.2578125 55.88645935058594 15792.021484375 55.891868591308594 10997.2841796875 55.896034240722656 29118.97265625 55.8987922668457 19966.923828125 55.904823303222656 23004.638671875 55.907928466796875 17120.62109375 55.91267013549805 27343.251953125 55.9180908203125 25901.416015625 55.9248046875 12840.5546875 55.92863845825195 8515.044921875 55.930416107177734 7927.0634765625 55.935306549072266 13493.7177734375 55.939971923828125 27904.80859375 55.942562103271484 21863.09765625 55.94572830200195 7941.982421875 55.949806213378906 17893.234375 55.952613830566406 5361.06494140625 55.95598220825195 9690.1953125 55.95891571044922 11649.515625 55.96220779418945 16814.177734375 55.96855545043945 12941.4296875 55.97211456298828 12350.619140625 55.980995178222656 10840.69140625 55.984161376953125 11481.6416015625 55.99135971069336 5356.56591796875 55.993553161621094 7206.39453125 55.99673843383789 13708.5048828125 56.00114440917969 6477.70556640625 56.00870895385742 7396.31005859375 56.02178955078125 7932.36669921875 67.42698669433594 5385.0205078125 67.45940399169922 4858.74169921875 67.46145629882812 5236.7724609375 71.77557373046875 10015.0107421875 71.7791976928711 8576.998046875 71.79000854492188 11914.2900390625 71.79268646240234 15669.4658203125 71.79657745361328 13855.859375 71.80408477783203 17365.23046875 71.8098373413086 16883.228515625 71.81771850585938 16114.3544921875 71.82440185546875 15337.515625 71.83045959472656 5127.99951171875 71.8339614868164 7026.89208984375 71.83932495117188 9567.58203125 71.84302520751953 6011.69921875 71.84622955322266 10712.181640625 71.85343170166016 18942.701171875 71.86324310302734 7777.80029296875 71.86737060546875 8761.8955078125 71.87346649169922 7179.5087890625 71.88549041748047 9152.5986328125 71.90155029296875 5997.2392578125 71.91429138183594 10953.634765625 71.931396484375 7133.43798828125 72.0093002319336 22059.70703125 75.38320922851562 4545.63818359375 80.6348648071289 4898.34130859375 85.2266845703125 6481.64306640625 85.22987365722656 12522.1904296875 85.24248504638672 6458.11572265625 86.37459564208984 5027.60546875 95.57708740234375 11146.5693359375 95.5827407836914 6947.23583984375 95.5936279296875 13323.1318359375 95.6036376953125 12138.1494140625 95.61682891845703 7852.9267578125 95.61885070800781 7766.306640625 95.62738800048828 4796.25927734375 95.63525390625 6725.46533203125 95.64370727539062 11634.767578125 95.6505126953125 8643.53125 95.65779113769531 7715.79150390625 95.66607666015625 8817.4736328125 95.6759033203125 8334.7783203125 95.70218658447266 7354.88671875 95.70909118652344 6986.29150390625 95.71717834472656 4522.55859375 95.72576904296875 7553.8525390625 95.7549057006836 5486.4892578125 99.2940902709961 4689.7763671875 105.58953857421875 5316.8359375 108.22174835205078 5200.21044921875 131.27130126953125 7054.9052734375 133.48353576660156 5929.18310546875 133.4948272705078 7612.83642578125 133.5023651123047 7487.6318359375 133.51873779296875 7553.2119140625 133.5286865234375 11448.919921875 133.5547637939453 7807.7578125 133.58287048339844 8397.10546875 133.59051513671875 6460.0107421875 133.61151123046875 7527.904296875 133.63812255859375 10362.8837890625 133.6801300048828 6194.77197265625 140.1254119873047 5356.69775390625 144.0453643798828 26834.345703125 146.06121826171875 124385.3671875 155.47537231445312 5320.28271484375 155.81407165527344 5361.56640625 156.79476928710938 7201.2373046875 172.04034423828125 40996.74609375 181.25694274902344 5049.224609375 190.01585388183594 18840.26953125 190.02320861816406 18508.904296875 190.0508575439453 3096576.25 190.08702087402344 19558.662109375 190.0946807861328 21876.7734375 190.10316467285156 13101.50390625 190.11044311523438 16084.6005859375 190.11915588378906 10840.3359375 190.12623596191406 14270.765625 190.88970947265625 6426.0380859375 192.36163330078125 11042.693359375 199.37844848632812 6227.802734375 199.40383911132812 18467.9296875 199.44581604003906 9444.06640625 199.4619598388672 7850.6865234375 199.5092010498047 10410.3896484375 199.5240936279297 7102.29833984375 199.56021118164062 11049.68359375 199.58319091796875 14360.1640625 199.64511108398438 8677.1455078125 199.6602020263672 8343.291015625 199.74008178710938 7764.92578125 199.82257080078125 6573.2978515625 205.40032958984375 9032.1708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677833 PEPMASS=415.162323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677833 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677833 SCANS=252 106.70123291015625 4637.8212890625 108.61389923095703 5382.73779296875 113.89521789550781 4968.74462890625 123.44611358642578 4459.3134765625 131.2705078125 10212.8818359375 133.44842529296875 5590.2890625 133.47952270507812 6324.3662109375 133.49241638183594 11669.3046875 133.53744506835938 8772.5126953125 133.55398559570312 5300.44873046875 133.5771484375 5674.5380859375 133.60202026367188 9159.5107421875 133.6160888671875 4901.34619140625 133.78419494628906 5690.2275390625 158.9883270263672 4810.61962890625 167.8594207763672 5121.85693359375 173.60513305664062 5312.65576171875 192.3607635498047 10271.724609375 198.58538818359375 5242.00390625 198.6302947998047 9112.830078125 199.39247131347656 14429.3603515625 199.40708923339844 19930.779296875 199.4774169921875 14971.546875 199.54791259765625 7601.474609375 199.57736206054688 9052.591796875 199.59442138671875 9119.125 199.62020874023438 8568.0615234375 199.65879821777344 8357.1005859375 199.67620849609375 6008.9638671875 199.7410888671875 7266.63427734375 207.0782470703125 14064.2841796875 228.430908203125 4860.13134765625 245.2058868408203 5935.87451171875 259.94873046875 10984.4521484375 266.0497741699219 4780.8271484375 271.25860595703125 17416.32421875 280.2502136230469 6157.04541015625 280.71307373046875 5842.79052734375 283.86187744140625 14407.5498046875 285.3205871582031 5730.49169921875 312.9478454589844 4992.33984375 329.55352783203125 7130.244140625 329.59100341796875 4420.97021484375 329.73236083984375 7272.8037109375 329.7616882324219 7092.39794921875 329.86785888671875 7433.11279296875 329.93817138671875 7109.88525390625 339.52398681640625 15182.2705078125 340.6509704589844 4829.5625 340.88507080078125 8977.3564453125 340.9309387207031 33030.34765625 348.9494323730469 5779.4814453125 354.29815673828125 15482.7548828125 378.7612609863281 5376.5712890625 410.9052734375 9049.380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677834 PEPMASS=207.077423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677834 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677834 SCANS=250 55.8519401550293 11919.15625 55.85739517211914 10837.2890625 55.86045455932617 17469.080078125 55.864540100097656 21284.34765625 55.86884307861328 13629.8037109375 55.8720703125 28524.375 55.876930236816406 35400.9375 55.88063049316406 10416.7587890625 55.88370132446289 28599.611328125 55.88691329956055 20356.92578125 55.89095687866211 10604.9169921875 55.89289855957031 14957.1640625 55.89748764038086 18576.076171875 55.90099334716797 29286.240234375 55.908241271972656 6823.0625 55.91404724121094 13770.056640625 55.9222526550293 19424.158203125 55.92787551879883 11312.98828125 55.93442916870117 18166.1328125 55.936893463134766 8003.53564453125 55.93989181518555 12973.6552734375 55.94675827026367 13123.81640625 55.952083587646484 10604.921875 55.958778381347656 7164.6796875 55.96428680419922 8711.1240234375 55.97077560424805 9023.6435546875 55.976158142089844 8443.552734375 57.06273651123047 4585.38623046875 59.084774017333984 5157.9443359375 70.94821166992188 4174.810546875 71.74337768554688 6615.9296875 71.74879455566406 10243.2783203125 71.75354766845703 10406.2021484375 71.76017761230469 14595.8759765625 71.7674331665039 22415.748046875 71.7723388671875 18350.30078125 71.77747344970703 16641.021484375 71.78173828125 12667.458984375 71.79147338867188 12077.564453125 71.8023452758789 16405.466796875 71.80807495117188 6618.57763671875 71.8156967163086 7638.82080078125 71.8220443725586 7192.68603515625 71.82463073730469 5489.72412109375 71.83309173583984 16910.794921875 71.8426742553711 8244.6875 71.85126495361328 10391.166015625 71.86866760253906 8537.3193359375 73.46867370605469 5110.87158203125 85.22740936279297 6252.94482421875 85.24028015136719 16890.44921875 85.25334930419922 5411.33203125 85.8836898803711 5450.42822265625 86.70677185058594 5765.38427734375 95.54261016845703 14635.271484375 95.5493392944336 19477.5390625 95.5574722290039 8701.431640625 95.5625228881836 10309.7294921875 95.57798767089844 10332.044921875 95.58392333984375 6018.41357421875 95.59544372558594 9722.1708984375 95.6038818359375 9308.80859375 95.61589050292969 8197.2724609375 95.64309692382812 9701.7412109375 95.65724182128906 6572.3310546875 95.66462707519531 5391.63134765625 95.67098999023438 6562.369140625 95.69742584228516 8746.74609375 115.5374984741211 5425.26318359375 117.10647583007812 4533.90673828125 117.1086196899414 4556.36962890625 120.55512237548828 4600.95263671875 131.2722930908203 7531.89599609375 133.44337463378906 13072.083984375 133.49041748046875 10559.861328125 133.5170440673828 6239.56787109375 133.5363311767578 7240.3447265625 133.5876007080078 5807.54345703125 146.06130981445312 31435.404296875 154.19129943847656 4899.529296875 155.33436584472656 5112.38037109375 166.37274169921875 6505.43603515625 168.18931579589844 6024.4228515625 172.03907775878906 5791.83984375 173.60731506347656 6296.89599609375 190.0508575439453 753670.5 192.3608856201172 13041.28125 198.63372802734375 8357.9208984375 199.33941650390625 9518.0595703125 199.3622283935547 6332.8154296875 199.388671875 10093.505859375 199.42535400390625 8948.7861328125 199.45578002929688 6336.576171875 199.50326538085938 14713.712890625 199.58460998535156 6957.74267578125 199.7309112548828 4453.81494140625 205.40008544921875 8822.34375 END IONS BEGIN IONS TITLE=CCMSLIB00006677835 PEPMASS=415.16217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677835 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677835 SCANS=255 102.43585968017578 4394.8544921875 102.72602081298828 8948.765625 103.02040100097656 5403.27783203125 109.45905303955078 4507.16455078125 110.43476867675781 4304.7080078125 111.14322662353516 3973.4443359375 115.55619049072266 5188.615234375 118.19902801513672 5457.20068359375 126.19242858886719 5129.52490234375 131.07838439941406 4653.49072265625 131.27159118652344 8062.4716796875 131.88699340820312 4298.1708984375 133.471923828125 12297.373046875 133.50425720214844 9051.5712890625 133.51446533203125 8030.83251953125 133.5302276611328 6744.4736328125 133.55332946777344 13002.607421875 133.56517028808594 8736.240234375 133.60508728027344 8212.9921875 133.61953735351562 7195.619140625 133.65028381347656 6438.4833984375 133.69334411621094 4243.94580078125 133.72157287597656 4729.64208984375 158.9425048828125 4656.1455078125 190.05043029785156 9360.7568359375 192.36441040039062 11635.4052734375 198.6320343017578 6337.5849609375 199.3632354736328 10413.0634765625 199.3721923828125 11713.82421875 199.3970489501953 7096.85498046875 199.451904296875 10603.0224609375 199.48617553710938 12363.1298828125 199.52845764160156 12494.0966796875 199.57049560546875 4999.09228515625 199.6020965576172 11850.4013671875 199.653076171875 5510.91748046875 199.68392944335938 11120.3212890625 199.7647705078125 8904.87109375 205.3983154296875 8781.2392578125 207.07803344726562 12079.3486328125 216.4637451171875 5679.36962890625 249.1639862060547 5506.232421875 253.4092559814453 6464.31787109375 271.260498046875 18478.109375 273.61151123046875 10507.1689453125 279.1195983886719 7916.93896484375 279.92889404296875 5692.1015625 280.184814453125 5978.22216796875 283.8628234863281 15877.609375 329.51837158203125 4943.509765625 329.547607421875 6097.66259765625 329.6783447265625 5764.923828125 329.7243957519531 5937.41845703125 329.86016845703125 5276.7998046875 339.5359191894531 11043.1416015625 340.9374694824219 37376.5390625 341.0577392578125 5301.853515625 354.3009338378906 18695.1953125 358.3055114746094 5548.765625 411.648193359375 4507.88037109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677836 PEPMASS=207.077789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677836 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677836 SCANS=259 50.725494384765625 4662.81396484375 53.708946228027344 4927.07666015625 56.48204040527344 5490.55615234375 56.48531723022461 5886.6591796875 56.49085235595703 11826.5517578125 56.494144439697266 14112.9794921875 56.497535705566406 23462.86328125 56.503170013427734 15075.2802734375 56.506587982177734 17558.72265625 56.51014709472656 29757.115234375 56.515750885009766 13637.9814453125 56.518741607666016 15174.490234375 56.521141052246094 23208.908203125 56.52387619018555 12598.9345703125 56.52607727050781 22439.2578125 56.52940368652344 15375.224609375 56.53403854370117 21913.9375 56.5373649597168 8458.4462890625 56.53995895385742 7276.388671875 56.541385650634766 7414.27783203125 56.54288101196289 9056.349609375 56.546234130859375 19381.943359375 56.55104446411133 10154.533203125 56.55559158325195 14310.53125 56.55859375 10701.021484375 56.56269454956055 11668.7900390625 56.56560516357422 11217.5283203125 56.56835174560547 12718.2138671875 56.571449279785156 10296.755859375 56.574378967285156 12128.5576171875 56.57765197753906 10422.126953125 56.5810432434082 8797.1630859375 56.58445358276367 7015.81689453125 56.586673736572266 9026.4521484375 56.58991241455078 8504.0966796875 56.59306716918945 7600.22900390625 56.599056243896484 7550.96142578125 56.6024284362793 7608.66845703125 58.68256759643555 5406.06201171875 58.7281608581543 4869.09130859375 60.26369094848633 5178.83447265625 63.535400390625 4718.5654296875 65.27125549316406 4427.18017578125 70.75939178466797 4936.8720703125 72.00953674316406 37778.60546875 72.56193542480469 9072.4599609375 72.565185546875 8988.265625 72.56990051269531 6633.8857421875 72.57424926757812 9218.5146484375 72.58187103271484 26048.390625 72.58891296386719 4853.80078125 72.592529296875 11590.2685546875 72.5961685180664 12157.369140625 72.60005187988281 16306.6083984375 72.60337829589844 10402.9765625 72.61425018310547 17973.80859375 72.62207794189453 8354.734375 72.62779235839844 8792.4111328125 72.63237762451172 10864.029296875 72.63938903808594 10593.0576171875 72.64720916748047 13610.3232421875 72.65670013427734 11926.1171875 72.66497802734375 8787.828125 72.67069244384766 7000.4873046875 72.6741714477539 8685.2158203125 80.04203033447266 4578.7373046875 85.115966796875 15206.1357421875 88.5749740600586 7504.236328125 89.20972442626953 5119.9755859375 92.04969787597656 6490.15283203125 96.6156234741211 6166.9150390625 96.62800598144531 14555.53515625 96.63310241699219 8745.4111328125 96.64350128173828 6456.6474609375 96.64775848388672 9272.828125 96.65424346923828 15139.873046875 96.67525482177734 9143.65234375 96.68829345703125 9853.9375 96.69776153564453 5811.2783203125 96.70415496826172 9389.8359375 96.71366882324219 6972.42822265625 96.72798919677734 10072.62109375 96.75393676757812 7470.3125 101.62955474853516 4592.4560546875 102.57858276367188 3987.19580078125 115.52851104736328 7037.81689453125 125.83907318115234 5574.82177734375 127.76969909667969 5807.63818359375 128.05067443847656 24525.451171875 128.88815307617188 4553.85498046875 131.03854370117188 4400.79150390625 131.2720489501953 7967.08935546875 134.90301513671875 5671.6005859375 134.94766235351562 7350.26318359375 134.95892333984375 7036.13671875 134.98019409179688 7557.81689453125 134.99317932128906 13002.8134765625 135.0030975341797 6832.45166015625 135.0274658203125 9586.71484375 135.05023193359375 11256.9853515625 135.0663299560547 5954.69873046875 135.09817504882812 6012.2021484375 141.76031494140625 5118.62255859375 144.04539489746094 48171.26171875 145.086181640625 5268.6455078125 146.0614013671875 202052.53125 148.13858032226562 4623.70703125 157.4660186767578 5890.70751953125 172.04031372070312 56569.6640625 189.81065368652344 5776.5087890625 189.81753540039062 10524.021484375 189.96841430664062 18086.205078125 189.9760284423828 23900.0859375 189.98410034179688 27781.40234375 189.99208068847656 22203.3984375 189.99974060058594 31309.9140625 190.00775146484375 35936.75 190.0324249267578 24723.546875 190.0510711669922 5371578.5 190.0791778564453 33862.40234375 190.08692932128906 31638.66796875 190.09487915039062 34541.98828125 190.10287475585938 28493.626953125 190.11070251464844 32699.69140625 190.1425018310547 16810.357421875 190.15025329589844 21837.90234375 190.2538299560547 6429.16064453125 190.26089477539062 8883.6904296875 190.81175231933594 7677.876953125 192.363037109375 7429.72216796875 199.18356323242188 12825.5625 201.56439208984375 7725.59033203125 201.5843048095703 7857.306640625 201.6049041748047 10858.5986328125 201.624267578125 10150.822265625 201.65386962890625 12511.8037109375 201.7088165283203 8127.515625 201.7517547607422 10367.703125 201.79100036621094 6961.7099609375 201.8404541015625 9135.7216796875 201.92344665527344 8036.783203125 203.19039916992188 6581.47021484375 205.38401794433594 9557.9375 END IONS BEGIN IONS TITLE=CCMSLIB00006677837 PEPMASS=415.162598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677837 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677837 SCANS=264 103.98272705078125 5269.25048828125 110.83248138427734 4398.57080078125 115.43811798095703 5512.7275390625 131.2715606689453 10718.1337890625 134.96170043945312 11062.3876953125 135.0078887939453 10984.9736328125 135.04388427734375 9000.2880859375 135.06039428710938 11597.9072265625 135.0791015625 7395.85986328125 135.10369873046875 5977.65380859375 137.08457946777344 5295.453125 137.48345947265625 8003.70068359375 146.5040283203125 4700.314453125 157.46656799316406 8380.736328125 166.3568115234375 10603.3330078125 190.05160522460938 6069.3798828125 190.41012573242188 5431.060546875 191.06930541992188 7723.32421875 191.0845489501953 18179.947265625 191.1046905517578 23827.017578125 191.120849609375 23910.62109375 191.1474151611328 11464.34765625 191.1839141845703 4888.11083984375 191.19155883789062 4220.291015625 192.3618927001953 9300.0654296875 194.63092041015625 5445.08642578125 199.1876678466797 12574.458984375 199.2740020751953 5634.626953125 201.5963134765625 12606.9013671875 201.63571166992188 5951.02783203125 201.6637420654297 8721.8125 201.68495178222656 7321.20947265625 201.70004272460938 4928.619140625 201.7260284423828 9091.8427734375 201.76315307617188 11394.7080078125 201.8646697998047 6469.8583984375 201.88235473632812 8128.46337890625 201.9646759033203 5565.43896484375 202.03085327148438 6181.76220703125 205.37753295898438 7697.22509765625 214.32620239257812 6061.060546875 233.16322326660156 6162.724609375 235.47267150878906 6408.50390625 237.562255859375 5565.99560546875 259.929443359375 12611.365234375 271.2602233886719 20712.662109375 277.2804870605469 6104.173828125 279.6205749511719 6929.64013671875 283.8604431152344 9843.70703125 308.7211608886719 4983.0634765625 333.16510009765625 5720.94140625 333.3706970214844 6235.451171875 333.47100830078125 7432.138671875 333.5758056640625 9523.9111328125 339.5005187988281 13951.8251953125 340.4459228515625 31692.83203125 354.2983093261719 15337.1953125 392.11669921875 5281.39306640625 398.1148986816406 5221.70458984375 426.56878662109375 5080.8369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677838 PEPMASS=437.14447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677838 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677838 SCANS=271 114.52241516113281 4968.10009765625 131.27099609375 6489.51416015625 134.99990844726562 7356.8212890625 135.0111541748047 10136.6484375 135.04232788085938 9378.85546875 135.0551300048828 10504.62890625 135.0858917236328 8035.7958984375 135.10910034179688 6622.3583984375 135.1312255859375 8550.6953125 135.15550231933594 5174.7060546875 137.4795379638672 8581.0283203125 157.46583557128906 7120.29052734375 166.3517608642578 9472.310546875 173.09385681152344 4810.07421875 188.6836700439453 5049.72314453125 192.3616943359375 8071.67529296875 198.4222412109375 10842.9091796875 199.18641662597656 8615.0048828125 201.59976196289062 4721.3916015625 201.60772705078125 4211.708984375 201.6394500732422 6453.1259765625 201.67771911621094 9004.8701171875 201.69529724121094 7442.3935546875 201.7246551513672 17561.01171875 201.74661254882812 5895.1748046875 201.75840759277344 6102.59326171875 201.7716827392578 4617.9453125 201.83897399902344 12194.314453125 201.8819122314453 8214.3427734375 201.9226531982422 7051.92578125 212.86703491210938 4911.859375 245.5723419189453 4919.2275390625 259.92401123046875 9129.96875 268.4941101074219 5237.669921875 271.26153564453125 14896.8515625 273.6117858886719 7987.24755859375 279.4482727050781 6648.58251953125 280.08929443359375 5719.6328125 280.4511413574219 5136.12890625 280.80596923828125 4870.9306640625 283.2605285644531 4684.64892578125 283.8619689941406 12353.7841796875 287.2148132324219 5710.1396484375 329.1736755371094 5583.13037109375 333.5982360839844 7369.935546875 333.6802673339844 5868.44140625 339.4890441894531 13728.75390625 340.4253845214844 31851.875 354.3017272949219 12978.8408203125 403.0894775390625 14946.9169921875 411.9934997558594 5909.87939453125 420.1180725097656 148988.171875 442.9213562011719 4609.43115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677839 PEPMASS=207.077942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677839 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677839 SCANS=248 51.34678268432617 4427.28173828125 56.495487213134766 6536.19482421875 56.498722076416016 7322.60400390625 56.50074768066406 6376.572265625 56.504188537597656 7889.029296875 56.508384704589844 15858.3515625 56.51150131225586 21371.13671875 56.51591110229492 9432.9638671875 56.518890380859375 8193.4697265625 56.523719787597656 33310.42578125 56.52773666381836 10885.23046875 56.53137969970703 29442.830078125 56.53496170043945 12613.134765625 56.53916549682617 20576.2578125 56.54216766357422 15706.6123046875 56.54485321044922 15953.8388671875 56.54948043823242 18646.068359375 56.552772521972656 17202.12109375 56.55511474609375 18124.822265625 56.563140869140625 8116.1474609375 56.56697463989258 19596.47265625 56.56972122192383 10007.4609375 56.57358169555664 12031.0810546875 56.57695007324219 13161.8203125 56.579429626464844 14465.65234375 56.582366943359375 7858.08935546875 56.586341857910156 11166.716796875 56.58950424194336 13913.0322265625 56.59214401245117 7377.15576171875 56.59303283691406 7314.0224609375 56.595340728759766 7759.2021484375 56.59754180908203 9382.533203125 56.601741790771484 11265.6865234375 56.604736328125 5358.4921875 56.614192962646484 7439.9580078125 56.62104415893555 4808.27490234375 56.635494232177734 5825.72607421875 56.6511116027832 4672.87939453125 58.76338577270508 5757.90673828125 59.31096267700195 5549.564453125 60.51901626586914 4810.9931640625 62.01435852050781 4414.1298828125 64.47036743164062 4363.15185546875 69.7262191772461 4991.935546875 72.00949096679688 36087.33984375 72.57412719726562 5751.97900390625 72.58002471923828 9934.09765625 72.58271789550781 10418.85546875 72.58637237548828 6876.86376953125 72.59381103515625 8447.5380859375 72.59852600097656 22455.67578125 72.6094970703125 15407.140625 72.61641693115234 8013.39501953125 72.6205825805664 11532.525390625 72.62299346923828 9178.439453125 72.62822723388672 14355.615234375 72.63516998291016 9905.796875 72.63883209228516 8812.4267578125 72.64391326904297 9450.1240234375 72.64640045166016 8778.75390625 72.65349578857422 4517.0458984375 72.6564712524414 9870.6259765625 72.66082000732422 8102.7119140625 72.666015625 10474.669921875 72.6751937866211 7828.37646484375 72.67851257324219 5196.25439453125 72.68415069580078 8530.8896484375 72.68821716308594 7768.8466796875 72.70226287841797 6355.31787109375 72.70732116699219 6361.97705078125 84.53355407714844 4059.204833984375 85.10486602783203 16341.619140625 93.61637878417969 5028.71630859375 96.61869049072266 6020.93115234375 96.62501525878906 5893.57666015625 96.64888763427734 13356.6337890625 96.65360260009766 13201.75 96.66793823242188 8257.8896484375 96.67691040039062 11552.6298828125 96.68721771240234 7558.64599609375 96.69415283203125 9137.3779296875 96.70950317382812 7754.0146484375 96.72382354736328 8539.1337890625 96.7523422241211 5923.01904296875 96.75988006591797 4982.36181640625 96.78079223632812 7400.2763671875 96.82476043701172 4383.6982421875 102.72520446777344 5503.09228515625 128.05075073242188 9999.9560546875 131.270263671875 7560.5986328125 134.97592163085938 7218.53076171875 134.9909210205078 10883.533203125 135.02296447753906 7985.92333984375 135.0282440185547 8606.408203125 135.03916931152344 9111.4765625 135.05325317382812 9890.103515625 135.07810974121094 6930.689453125 135.10227966308594 5747.49267578125 135.1226806640625 5471.12548828125 135.13485717773438 7135.87158203125 135.15237426757812 6330.94970703125 142.15817260742188 5503.6416015625 144.04525756835938 40572.98046875 146.06146240234375 181510.296875 166.36488342285156 7163.54736328125 172.04083251953125 55143.7421875 189.9999237060547 21647.75 190.0077667236328 32521.498046875 190.02371215820312 30545.224609375 190.0322265625 19418.142578125 190.0511474609375 4862038.5 190.07876586914062 27353.52734375 190.09507751464844 28265.275390625 190.102783203125 34569.44921875 190.11053466796875 20661.525390625 191.09814453125 6971.4951171875 191.1162872314453 5348.2333984375 192.35952758789062 11545.1552734375 198.42247009277344 7849.904296875 199.1848602294922 14435.3623046875 201.6265411376953 10067.7265625 201.6428680419922 11389.5703125 201.70172119140625 9171.9912109375 201.71873474121094 8763.490234375 201.76585388183594 6065.76220703125 201.7886962890625 11777.0517578125 201.8121337890625 7538.6513671875 201.8473358154297 6589.86083984375 201.89427185058594 9044.9892578125 201.9237518310547 5708.5625 205.385986328125 11421.6953125 218.59774780273438 5576.86279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677840 PEPMASS=415.163239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677840 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677840 SCANS=258 115.96902465820312 4963.43505859375 131.2714080810547 8556.5830078125 134.96450805664062 5806.5224609375 134.97508239746094 5482.93359375 135.00672912597656 10631.8125 135.0197296142578 8679.1943359375 135.0522918701172 13894.1025390625 135.06077575683594 6434.34228515625 135.08721923828125 8122.98828125 135.10887145996094 11304.314453125 135.13389587402344 6008.53515625 135.1542510986328 8464.236328125 144.58636474609375 4803.93310546875 157.4667510986328 6782.88037109375 166.36549377441406 9342.384765625 171.0074462890625 5440.1796875 173.72390747070312 5818.05126953125 190.05255126953125 8322.6923828125 191.66717529296875 5449.4951171875 192.3633270263672 10074.3935546875 194.1942138671875 5268.38330078125 198.4232635498047 7556.2216796875 199.1859893798828 12561.8828125 201.67478942871094 11616.1943359375 201.71795654296875 13260.7216796875 201.7388916015625 13936.80078125 201.80348205566406 6423.99072265625 201.8418426513672 12914.912109375 201.88343811035156 8731.40625 201.92433166503906 9111.9111328125 201.9626922607422 6084.33203125 205.38958740234375 8746.6142578125 207.07806396484375 14822.3212890625 214.92430114746094 4840.18212890625 240.28395080566406 6627.9013671875 243.86624145507812 5172.3427734375 259.9488525390625 10026.92578125 271.2605285644531 15376.7607421875 273.6105651855469 10990.1591796875 279.28973388671875 5461.1845703125 279.4855041503906 6969.58251953125 279.7059326171875 6235.81005859375 279.8579406738281 6802.208984375 283.8624267578125 14552.95703125 323.1484375 5195.50537109375 333.5150451660156 6534.765625 333.5511169433594 8182.79248046875 333.59515380859375 7578.7294921875 334.1920166015625 4976.17822265625 339.52020263671875 12401.5361328125 339.5760803222656 6056.55029296875 340.3300476074219 7270.005859375 340.4372863769531 36584.359375 340.545166015625 5856.75048828125 354.2963562011719 15509.3291015625 381.1253967285156 5001.51953125 410.90386962890625 9457.7734375 417.4867858886719 5121.60302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677841 PEPMASS=437.144745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677841 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677841 SCANS=264 112.63200378417969 4530.1513671875 129.95834350585938 5094.19873046875 130.27374267578125 5014.48779296875 130.9402618408203 4975.97021484375 131.2709197998047 4655.98486328125 134.9716339111328 5597.4462890625 134.9830780029297 11473.6279296875 135.0042724609375 8202.2763671875 135.02862548828125 10542.744140625 135.0469207763672 6759.13916015625 135.06394958496094 10863.728515625 135.09469604492188 10400.5576171875 135.10340881347656 4809.2177734375 151.61297607421875 5123.970703125 157.3914031982422 5326.82421875 157.4635009765625 5858.5595703125 170.942138671875 4565.671875 192.36083984375 8695.775390625 198.42630004882812 10977.8603515625 199.1866912841797 12558.765625 201.62094116210938 11165.2392578125 201.66258239746094 8874.576171875 201.7049102783203 14453.0302734375 201.77481079101562 7545.07958984375 201.80479431152344 9827.2392578125 201.82508850097656 12339.1611328125 201.8547821044922 9050.50390625 201.90966796875 8346.9013671875 214.3309783935547 6519.86962890625 239.46485900878906 4672.38818359375 243.70811462402344 4576.9658203125 259.94683837890625 9594.1103515625 271.25775146484375 12494.826171875 273.61151123046875 8092.5927734375 277.3564147949219 5124.72021484375 277.5621032714844 5098.7119140625 279.2214660644531 5005.755859375 279.3899841308594 5665.07568359375 279.63519287109375 4869.13330078125 283.8616943359375 12453.9970703125 333.21795654296875 5546.517578125 333.40960693359375 5714.2529296875 333.45794677734375 6546.021484375 333.5201416015625 4960.66796875 339.51837158203125 12743.001953125 340.3974609375 33026.3828125 348.97808837890625 6356.28564453125 354.298583984375 10969.6279296875 403.072265625 5507.7255859375 420.1182861328125 70973.859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677842 PEPMASS=207.07782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677842 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677842 SCANS=266 56.47748565673828 4990.91064453125 56.48390197753906 6284.0361328125 56.48714828491211 5938.0302734375 56.48976135253906 9217.5419921875 56.491355895996094 4867.15234375 56.49599838256836 17623.638671875 56.49974822998047 17550.98828125 56.50196075439453 29224.541015625 56.507789611816406 23575.7265625 56.51201629638672 17877.24609375 56.5151252746582 22290.80078125 56.520965576171875 18484.91015625 56.52480697631836 28144.46484375 56.52984619140625 8654.15234375 56.53216552734375 14497.966796875 56.53507995605469 10869.5068359375 56.53766632080078 21761.78125 56.54060363769531 11250.6689453125 56.54518127441406 8122.80322265625 56.55027770996094 22951.478515625 56.55466079711914 8109.72216796875 56.5572395324707 9026.0625 56.55980682373047 13033.0546875 56.56296920776367 18050.216796875 56.56945037841797 8987.4365234375 56.572139739990234 10605.5107421875 56.575408935546875 14347.3291015625 56.58151626586914 6134.22119140625 56.5843505859375 9944.990234375 56.58799743652344 11772.52734375 56.59646224975586 7444.23486328125 56.60014343261719 8885.3330078125 56.61255645751953 6126.0078125 56.61806869506836 5403.42529296875 56.793701171875 4977.77392578125 68.34754180908203 4486.8486328125 71.5752182006836 4743.1630859375 72.00951385498047 32629.974609375 72.55016326904297 6754.84326171875 72.56826782226562 14670.7431640625 72.57276153564453 11281.3515625 72.5794448852539 15454.35546875 72.58619689941406 17438.703125 72.59031677246094 10407.4736328125 72.59661102294922 15177.810546875 72.60161590576172 16595.400390625 72.61180114746094 9812.4453125 72.62035369873047 14981.4794921875 72.62498474121094 9599.9697265625 72.63899993896484 12172.716796875 72.64859771728516 9337.232421875 72.65730285644531 13280.853515625 72.6750259399414 10940.6220703125 72.69294738769531 6045.06103515625 73.84405517578125 4241.57958984375 85.12006378173828 16892.509765625 85.1261215209961 5350.212890625 85.13821411132812 6116.26611328125 87.2969741821289 4349.82763671875 92.05184173583984 7442.6259765625 95.50248718261719 4961.03515625 96.61173248291016 9550.318359375 96.62291717529297 9388.328125 96.63227844238281 12496.1318359375 96.63956451416016 13729.6337890625 96.6496810913086 12534.044921875 96.65620422363281 7038.09130859375 96.66828918457031 7160.1064453125 96.67514038085938 8015.00537109375 96.68062591552734 5891.05810546875 96.68460083007812 4835.70849609375 96.69244384765625 11679.25390625 96.71339416503906 7575.400390625 96.72010040283203 9347.5498046875 96.74320983886719 5503.60888671875 96.74847412109375 9016.416015625 96.76119232177734 7315.52294921875 96.77568817138672 4963.59912109375 100.25566864013672 4718.775390625 104.16598510742188 3977.622314453125 104.16905212402344 4571.3125 104.68646240234375 4428.5146484375 108.95716857910156 5143.10888671875 111.1090316772461 5099.41552734375 116.38835144042969 5629.548828125 116.93476867675781 5478.9384765625 123.65398406982422 5333.205078125 128.05075073242188 9225.6591796875 130.9099578857422 5294.7216796875 131.2714385986328 8813.9287109375 134.9665069580078 11239.8681640625 134.98460388183594 7672.39599609375 134.9996795654297 5701.1201171875 135.01751708984375 11356.4150390625 135.05340576171875 8759.15625 135.07643127441406 7103.978515625 135.09759521484375 7229.87646484375 140.3274383544922 5198.49072265625 144.0450897216797 42250.671875 146.06141662597656 143216.984375 147.27951049804688 4841.70166015625 157.46591186523438 8562.45703125 163.75460815429688 5793.580078125 165.057861328125 5365.70654296875 165.3465576171875 5329.05908203125 166.37374877929688 4516.708984375 166.38087463378906 5156.029296875 172.04087829589844 46636.39453125 190.00791931152344 24227.98828125 190.01556396484375 27500.6484375 190.02392578125 22494.587890625 190.0511016845703 3948287.25 190.07911682128906 20854.84765625 190.08680725097656 26103.00390625 190.118896484375 16909.857421875 190.12635803222656 19230.765625 191.1038055419922 7229.5830078125 191.8455047607422 5325.60791015625 192.35914611816406 10372.96875 198.42327880859375 7966.1513671875 199.19020080566406 13648.5576171875 201.5941925048828 8667.91796875 201.64312744140625 8236.98828125 201.65704345703125 6080.517578125 201.68614196777344 10275.8388671875 201.7501678466797 10636.7138671875 201.7778778076172 8913.1015625 201.8355255126953 10611.61328125 202.27565002441406 6216.119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677843 PEPMASS=415.162872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677843 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677843 SCANS=263 100.05702209472656 4343.68408203125 100.35698699951172 5099.96044921875 102.7262191772461 6072.50830078125 103.457275390625 4063.060302734375 120.5566177368164 4365.314453125 131.27207946777344 8056.10009765625 134.93972778320312 6240.833984375 134.95274353027344 8084.84619140625 134.96363830566406 10185.9423828125 135.009033203125 7491.64404296875 135.05064392089844 7569.74169921875 135.07296752929688 6722.76171875 135.08570861816406 6598.2080078125 157.46426391601562 6223.46435546875 158.82772827148438 5034.0087890625 164.607421875 5093.4501953125 166.37106323242188 10614.9267578125 167.7158203125 4576.05810546875 184.31959533691406 4575.53857421875 190.05105590820312 5120.78564453125 191.091796875 7324.765625 191.10659790039062 6749.83935546875 191.12823486328125 5286.14111328125 192.36131286621094 8063.787109375 198.42556762695312 9057.263671875 199.1911163330078 13219.3828125 201.587158203125 13478.6669921875 201.60499572753906 10061.7802734375 201.62718200683594 8029.498046875 201.67465209960938 12419.0654296875 201.70724487304688 7158.33984375 201.73667907714844 8589.140625 201.75064086914062 12775.4375 201.7755584716797 8011.34375 201.79458618164062 6472.39404296875 201.81814575195312 5922.47314453125 201.83355712890625 4842.6552734375 207.0779266357422 19141.46875 207.7247314453125 5110.5263671875 219.27725219726562 5352.16455078125 259.9591064453125 10098.5751953125 271.25909423828125 15883.7060546875 273.61053466796875 7111.34130859375 279.376708984375 5729.54345703125 279.4277648925781 6699.7109375 279.9176940917969 4764.48193359375 280.4598693847656 5857.58642578125 283.8629150390625 11683.3818359375 333.1797790527344 5984.92041015625 333.39202880859375 8693.1455078125 339.53631591796875 13701.578125 340.4671325683594 36500.66015625 354.29791259765625 12530.5400390625 398.578857421875 4308.1669921875 410.90264892578125 7778.36962890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677844 PEPMASS=437.144958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_kynurenin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Kynurenine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677844 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677844 SCANS=271 122.01383972167969 5298.50244140625 131.27108764648438 7425.986328125 134.9655303955078 10301.8896484375 134.9765167236328 9837.2744140625 134.98638916015625 8724.798828125 135.01165771484375 7585.427734375 135.02223205566406 8854.03515625 135.03369140625 7025.4541015625 135.04226684570312 7989.50390625 135.0577392578125 9183.2578125 135.07510375976562 7353.21728515625 135.0937042236328 8518.4345703125 135.1297607421875 6905.693359375 135.13975524902344 7696.5859375 135.1824951171875 5271.8759765625 135.45346069335938 5168.85498046875 157.46597290039062 6643.28662109375 164.0617218017578 6646.52734375 165.72592163085938 5631.52392578125 166.38150024414062 10095.849609375 166.40927124023438 5417.21630859375 170.14903259277344 4994.193359375 173.60398864746094 5877.07373046875 181.78976440429688 4910.765625 191.0263671875 7197.9482421875 191.07362365722656 12907.33203125 191.1088409423828 27751.6640625 191.1360626220703 16909.63671875 191.19744873046875 6365.84033203125 192.36167907714844 7103.22998046875 198.42503356933594 6990.265625 199.18923950195312 10120.8046875 199.57275390625 5280.2939453125 201.59324645996094 8497.2578125 201.6094207763672 11390.76953125 201.64096069335938 9417.748046875 201.69444274902344 15243.0107421875 201.716796875 5105.0185546875 201.75950622558594 10638.767578125 201.78977966308594 8106.94873046875 201.8081817626953 6830.82763671875 201.83419799804688 6986.39404296875 201.956787109375 5345.0263671875 205.40847778320312 9602.701171875 208.71971130371094 4390.72412109375 212.71893310546875 4213.0751953125 259.9674987792969 10960.1181640625 271.2590026855469 13887.4619140625 279.39459228515625 4833.2373046875 279.77984619140625 5640.60693359375 280.7458801269531 5188.70556640625 281.96917724609375 4894.30517578125 283.8628845214844 11540.0146484375 293.5224914550781 5262.16748046875 304.57611083984375 4747.8505859375 333.2427673339844 6459.55419921875 333.3962707519531 7188.400390625 333.5319519042969 6899.75439453125 339.5514221191406 16479.037109375 340.48687744140625 36201.16796875 340.55426025390625 4968.09912109375 351.71246337890625 5122.40966796875 354.29718017578125 14850.705078125 367.4903564453125 5368.69140625 403.09112548828125 22952.615234375 410.8930358886719 6395.29638671875 420.1176452636719 132333.75 END IONS BEGIN IONS TITLE=CCMSLIB00006677845 PEPMASS=231.113846 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677845 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677845 SCANS=810 53.66800308227539 4419.04248046875 54.10464096069336 5395.30859375 55.75645065307617 5414.33935546875 55.76049041748047 11459.205078125 55.764404296875 21409.208984375 55.768131256103516 14820.587890625 55.775638580322266 37480.0625 55.778926849365234 9308.8154296875 55.78200912475586 14822.4111328125 55.78697967529297 17006.8359375 55.79076385498047 31273.2109375 55.7943000793457 13398.6318359375 55.798763275146484 15887.4150390625 55.80244445800781 10694.779296875 55.804107666015625 14113.677734375 55.80826950073242 22486.3359375 55.81159591674805 10288.595703125 55.815330505371094 14296.564453125 55.82322311401367 7919.30908203125 55.8270149230957 13903.7587890625 55.82974624633789 11564.70703125 55.83393096923828 12113.6796875 55.839111328125 12077.0732421875 55.84189987182617 10865.212890625 55.84571838378906 12454.61328125 55.85141372680664 8158.54296875 55.85384750366211 10442.9462890625 55.85761642456055 10228.15625 55.86605453491211 7252.3837890625 55.86887741088867 8867.330078125 55.87504577636719 6151.51025390625 55.8813362121582 6391.17919921875 57.65470886230469 5269.6201171875 62.7149658203125 5263.39794921875 63.5257453918457 4380.0224609375 67.33967590332031 6558.19482421875 67.7707290649414 4678.29833984375 70.96553802490234 5780.32861328125 71.61272430419922 5382.7314453125 71.61900329589844 10751.5888671875 71.62478637695312 11077.767578125 71.62934112548828 6554.23779296875 71.63089752197266 7873.443359375 71.63668060302734 24070.939453125 71.64069366455078 7499.73681640625 71.64588928222656 12101.34375 71.6545181274414 20904.85546875 71.65955352783203 12914.7919921875 71.66658020019531 5201.36572265625 71.67556762695312 14593.7685546875 71.68344116210938 12072.4189453125 71.69369506835938 10242.6103515625 71.69754791259766 6666.4296875 71.70602416992188 6434.701171875 71.7105484008789 7402.16357421875 71.71489715576172 12208.7890625 71.7216567993164 5183.30126953125 71.73233795166016 10856.1103515625 71.73640441894531 5178.1416015625 71.75072479248047 8140.73291015625 71.7667007446289 5461.1376953125 71.77240753173828 5647.28125 75.61284637451172 5712.802734375 85.25166320800781 7414.19775390625 85.25660705566406 14039.607421875 85.85637664794922 5008.68896484375 86.3963851928711 5485.98779296875 86.53376007080078 5146.71875 89.46726989746094 5791.82275390625 95.34835052490234 8692.466796875 95.36607360839844 12154.326171875 95.37174224853516 10047.326171875 95.38136291503906 10071.96875 95.38813018798828 8742.7431640625 95.39410400390625 17297.484375 95.41826629638672 5532.443359375 95.42655944824219 12615.5419921875 95.43667602539062 7776.74462890625 95.45955657958984 8795.5302734375 95.48629760742188 10439.240234375 95.5133285522461 6462.51171875 102.72559356689453 7977.58544921875 112.94900512695312 5323.81787109375 126.60326385498047 4573.111328125 131.2706756591797 7379.947265625 133.19117736816406 6757.4697265625 133.20509338378906 6022.484375 133.21905517578125 9187.9697265625 133.23504638671875 11679.26171875 133.26565551757812 6508.8125 133.27655029296875 6906.693359375 133.2821044921875 4983.583984375 133.298828125 6525.34716796875 133.333984375 5946.2353515625 133.36929321289062 5482.4619140625 134.82183837890625 4892.4853515625 141.31781005859375 4371.1630859375 144.0448760986328 19209.693359375 152.89956665039062 4350.47265625 166.46243286132812 7745.9775390625 170.5492706298828 5453.74462890625 190.1449432373047 4699.68798828125 192.36141967773438 11841.1630859375 195.1768035888672 5682.81298828125 198.68243408203125 7844.62890625 198.9537811279297 5877.439453125 198.98939514160156 10304.8291015625 199.01715087890625 13656.5693359375 199.0330352783203 6712.24658203125 199.06741333007812 9537.302734375 199.1208953857422 4166.068359375 199.1354522705078 10633.8740234375 199.16189575195312 8492.892578125 199.18011474609375 8457.1884765625 199.21766662597656 8243.0068359375 199.4637908935547 10973.0458984375 205.50730895996094 10677.90625 208.26852416992188 5588.3701171875 214.489013671875 4352.22802734375 214.49969482421875 4090.14990234375 216.0113067626953 5622.58544921875 216.018310546875 9194.7509765625 216.09033203125 1566295.375 232.10919189453125 6163.88916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677846 PEPMASS=231.113953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677846 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677846 SCANS=799 55.763587951660156 5778.44873046875 55.76897430419922 8690.765625 55.77225875854492 7937.11328125 55.78078079223633 26280.57421875 55.78437042236328 13230.6181640625 55.78666305541992 14243.74609375 55.792152404785156 39818.67578125 55.79570007324219 10277.3896484375 55.79977035522461 26431.4296875 55.80404281616211 12499.9794921875 55.80717468261719 25094.0234375 55.810218811035156 16157.310546875 55.81414794921875 13829.169921875 55.817283630371094 14939.298828125 55.820011138916016 20686.224609375 55.823883056640625 18272.060546875 55.831600189208984 9945.9404296875 55.83540725708008 16780.681640625 55.83919143676758 9897.87890625 55.84105682373047 16036.419921875 55.84385299682617 7901.20654296875 55.846439361572266 11460.33203125 55.85113525390625 7616.04638671875 55.853424072265625 17038.986328125 55.85626983642578 12896.7587890625 55.86332702636719 8703.865234375 55.865535736083984 13521.43359375 55.86845779418945 8880.4033203125 55.87550354003906 9091.9658203125 55.877498626708984 9051.091796875 55.88043975830078 6604.4736328125 55.88705825805664 5301.18701171875 55.88977813720703 7321.5732421875 55.89989471435547 4918.26220703125 56.13338088989258 5405.263671875 70.43450164794922 5437.02880859375 71.641845703125 14715.890625 71.6469497680664 11373.8037109375 71.65850830078125 24972.087890625 71.66436004638672 9393.47265625 71.67056274414062 13563.4541015625 71.67597198486328 15413.7529296875 71.68082427978516 9784.0361328125 71.68456268310547 7049.00537109375 71.68971252441406 10468.8720703125 71.69644165039062 12516.3974609375 71.70496368408203 7967.9580078125 71.70954132080078 6486.12890625 71.71168518066406 6516.21923828125 71.71556091308594 9859.2177734375 71.71990966796875 7629.46533203125 71.72614288330078 13007.56640625 71.72994995117188 11792.4931640625 71.73420715332031 5333.37890625 71.73681640625 5274.46240234375 71.74382019042969 10933.79296875 71.74745178222656 10516.3330078125 71.76162719726562 7520.39599609375 71.76487731933594 8014.9921875 71.77218627929688 4283.3701171875 71.779541015625 5043.23095703125 73.67642211914062 4624.314453125 82.05091857910156 4952.5927734375 85.23789978027344 13775.8857421875 85.24774932861328 5832.19189453125 86.58844757080078 4594.97705078125 93.19071960449219 5086.0400390625 95.36785888671875 6163.22412109375 95.37200927734375 5512.69140625 95.39702606201172 14503.625 95.40608215332031 11101.8095703125 95.41728973388672 10858.5361328125 95.43632507324219 8408.5546875 95.44125366210938 13088.6005859375 95.45613861083984 8061.20849609375 95.47003173828125 5987.205078125 95.47399139404297 6626.99462890625 95.48423767089844 6912.37548828125 95.50083923339844 9435.7626953125 95.5121841430664 6010.470703125 95.52825927734375 7176.9716796875 95.53363037109375 5642.3486328125 95.55509185791016 7476.4775390625 102.72513580322266 6656.76416015625 110.03398895263672 5137.74560546875 115.31565856933594 5005.0966796875 127.16883087158203 4737.30322265625 131.27084350585938 7266.61669921875 133.22833251953125 5211.119140625 133.23648071289062 9769.96484375 133.263427734375 10184.9287109375 133.2910614013672 8367.525390625 133.30551147460938 8002.82275390625 133.3281707763672 10697.5498046875 144.04518127441406 25046.037109375 161.37115478515625 5328.75634765625 166.45118713378906 7697.60107421875 192.36172485351562 8686.3544921875 198.68505859375 9773.466796875 199.0122833251953 10468.2265625 199.03048706054688 11527.5849609375 199.0592041015625 8795.5 199.0727081298828 6802.07373046875 199.09298706054688 10947.322265625 199.10963439941406 8689.3349609375 199.15267944335938 8732.7587890625 199.1745147705078 8326.8818359375 199.19692993164062 7560.76904296875 199.22885131835938 8853.1396484375 199.25547790527344 6880.81103515625 199.28106689453125 8843.755859375 199.3098602294922 6128.271484375 199.34017944335938 7536.87939453125 199.46788024902344 13291.4521484375 205.49838256835938 4575.03271484375 215.98214721679688 5925.8232421875 215.99005126953125 11214.453125 216.0292205810547 12075.6884765625 216.03843688964844 13335.11328125 216.04757690429688 18366.314453125 216.09030151367188 2511177.0 216.14422607421875 12499.4208984375 216.15310668945312 14713.763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677847 PEPMASS=231.113861 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677847 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677847 SCANS=808 55.77569580078125 9283.779296875 55.778072357177734 7728.7744140625 55.78118133544922 8818.8388671875 55.78799057006836 21420.822265625 55.79023361206055 27037.716796875 55.79308319091797 15360.46484375 55.79625701904297 10387.0048828125 55.8018684387207 33510.65625 55.80331039428711 29847.4140625 55.8084602355957 32038.001953125 55.81309127807617 20095.1484375 55.81669616699219 22201.08984375 55.82130813598633 6211.6044921875 55.82400894165039 10512.55859375 55.8270263671875 8235.1416015625 55.82973861694336 17477.31640625 55.83267593383789 28691.392578125 55.83687210083008 8834.7197265625 55.83896255493164 9964.9541015625 55.84147262573242 8992.9912109375 55.84515380859375 16588.6796875 55.84931182861328 14203.775390625 55.851322174072266 13902.794921875 55.85504913330078 8071.92041015625 55.85940170288086 11311.65625 55.86159896850586 13451.2392578125 55.86338806152344 13471.08203125 55.86687469482422 12455.72265625 55.87156677246094 13165.2587890625 55.87544250488281 9510.25 55.879234313964844 8804.2119140625 55.88362121582031 10191.9091796875 55.88585662841797 9721.34375 55.887298583984375 7673.01318359375 55.8958854675293 7694.0380859375 55.89781188964844 7074.13818359375 55.899871826171875 4399.16357421875 55.9080810546875 5528.0654296875 55.91022491455078 5245.54248046875 60.194862365722656 5155.52880859375 61.42502975463867 4645.345703125 67.29846954345703 4544.0673828125 67.77586364746094 4639.8857421875 70.46936798095703 5330.3037109375 71.65351867675781 12169.5087890625 71.65816497802734 14574.296875 71.67054748535156 21328.8515625 71.67552947998047 20711.6015625 71.68339538574219 15016.45703125 71.6870346069336 12920.64453125 71.69276428222656 7914.40771484375 71.70356750488281 9767.361328125 71.71072387695312 19516.078125 71.71556091308594 12265.373046875 71.72461700439453 9643.455078125 71.72784423828125 6656.34130859375 71.73661804199219 11782.0126953125 71.74261474609375 14089.0078125 71.75435638427734 8138.91162109375 71.76013946533203 10092.80078125 71.76585388183594 6336.3671875 71.77789306640625 9063.65625 73.44483184814453 5388.005859375 85.24052429199219 8904.40625 85.24744415283203 11316.0283203125 86.43003845214844 4652.185546875 88.57666778564453 4882.20849609375 88.64878845214844 6187.89306640625 89.2891845703125 5964.0341796875 92.2756118774414 4858.80126953125 95.39338684082031 10575.76953125 95.41262817382812 9366.03125 95.42060089111328 20045.056640625 95.43256378173828 12191.33984375 95.45854949951172 8299.5673828125 95.46409606933594 6196.501953125 95.47472381591797 14101.2890625 95.49616241455078 9111.3955078125 95.50096130371094 4406.47607421875 95.52335357666016 10065.427734375 95.55049133300781 8903.6416015625 95.57747650146484 7260.57958984375 112.26226043701172 5009.14892578125 122.12967681884766 4363.09619140625 128.16751098632812 4639.21435546875 131.27206420898438 7236.5908203125 133.26248168945312 9777.451171875 133.26930236816406 12993.2548828125 133.28515625 5087.451171875 133.316650390625 7353.134765625 133.3516845703125 10057.392578125 133.43209838867188 7415.9677734375 133.56631469726562 6315.02490234375 144.04507446289062 17147.048828125 149.97581481933594 5465.4619140625 171.72886657714844 4818.779296875 185.26756286621094 4755.3154296875 192.36351013183594 9290.599609375 198.68284606933594 6381.7666015625 199.06173706054688 12754.314453125 199.07931518554688 6414.27001953125 199.09779357910156 5378.6279296875 199.14476013183594 15522.2158203125 199.1707305908203 5516.73779296875 199.20901489257812 8585.0869140625 199.242919921875 7781.4072265625 199.26181030273438 13597.48046875 199.28955078125 6175.078125 199.3236541748047 10812.033203125 199.34376525878906 12499.6513671875 199.4615936279297 11426.501953125 206.5216827392578 5006.22216796875 210.31375122070312 4599.36767578125 215.99240112304688 5403.5576171875 215.99937438964844 11275.1826171875 216.09036254882812 2136701.5 216.1254119873047 9371.951171875 216.13394165039062 16363.2705078125 240.28941345214844 6948.82666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677848 PEPMASS=231.114273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677848 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677848 SCANS=861 56.51704406738281 9633.7841796875 56.5195198059082 11923.25390625 56.528499603271484 18231.89453125 56.52943801879883 18335.876953125 56.53156661987305 26876.3046875 56.537315368652344 13324.4990234375 56.53995895385742 21873.171875 56.54364013671875 34412.1328125 56.54815673828125 18267.205078125 56.54926300048828 17847.150390625 56.55317687988281 25722.478515625 56.55682373046875 16808.791015625 56.56180191040039 18120.21484375 56.56465530395508 11771.9296875 56.56652069091797 12295.9970703125 56.56982421875 15877.8046875 56.573753356933594 16877.634765625 56.57696533203125 17916.828125 56.5803108215332 8037.86328125 56.586421966552734 14430.9130859375 56.5896110534668 16870.69140625 56.59238815307617 14418.4208984375 56.5962028503418 8067.12548828125 56.6021614074707 10174.572265625 56.60441589355469 14526.1904296875 56.607383728027344 7080.33837890625 56.60914993286133 9515.29296875 56.61683654785156 12231.095703125 56.62921142578125 11117.009765625 56.63388442993164 7832.3876953125 56.641780853271484 5979.44921875 56.67055130004883 7456.47412109375 61.9193229675293 4585.4208984375 68.4075927734375 4954.29052734375 68.42357635498047 4954.34130859375 69.3316879272461 4541.68359375 72.6064682006836 18308.85546875 72.61111450195312 8363.3154296875 72.61390686035156 7536.6455078125 72.61807250976562 10545.56640625 72.62407684326172 28592.2265625 72.63298034667969 15582.818359375 72.63841247558594 11561.29296875 72.65451049804688 13930.951171875 72.66239929199219 12129.6728515625 72.6676025390625 12969.306640625 72.67327880859375 9270.458984375 72.67688751220703 12773.62890625 72.68602752685547 9749.51171875 72.6943359375 13866.4365234375 72.71205139160156 11763.2451171875 72.72991943359375 7357.41064453125 75.2134780883789 5274.6650390625 76.92279815673828 4616.71337890625 85.05977630615234 5027.37109375 85.07649993896484 6026.4365234375 85.13702392578125 11679.943359375 85.14881134033203 7769.9755859375 96.55458068847656 5276.59814453125 96.65607452392578 8132.978515625 96.66328430175781 10297.673828125 96.68394470214844 17313.224609375 96.68921661376953 16822.833984375 96.69729614257812 7988.90478515625 96.7058334350586 8221.1708984375 96.7257080078125 10559.7392578125 96.72928619384766 8232.716796875 96.74305725097656 11413.9638671875 96.76378631591797 8946.5869140625 96.7717514038086 5024.25048828125 96.79120635986328 11591.58984375 96.81822204589844 10312.7685546875 106.16539001464844 4216.71875 107.78583526611328 6396.234375 115.53215789794922 5777.09375 118.15015411376953 6122.07568359375 125.77425384521484 6212.92138671875 131.2712860107422 8395.232421875 135.03564453125 10543.6796875 135.05471801757812 8011.47119140625 135.08224487304688 9913.478515625 135.09622192382812 11437.630859375 135.12109375 7695.248046875 135.16737365722656 4616.66845703125 137.4939422607422 9896.0791015625 138.55987548828125 5586.41552734375 144.04490661621094 15074.375 157.4655303955078 8960.03515625 163.01715087890625 4684.2666015625 166.36863708496094 9218.2431640625 186.7078857421875 5117.3154296875 186.89129638671875 4921.982421875 192.3620147705078 10138.279296875 193.2754364013672 5545.30224609375 198.42259216308594 7527.61474609375 199.17092895507812 14935.2529296875 201.69342041015625 10507.4345703125 201.7115478515625 10128.8740234375 201.7341766357422 7484.462890625 201.78814697265625 13633.44140625 201.8125762939453 7594.677734375 201.8568878173828 12939.9208984375 201.88140869140625 9151.6064453125 201.9022674560547 6885.8310546875 201.94187927246094 7592.537109375 201.9908905029297 7116.5146484375 202.7867889404297 5501.1220703125 205.39132690429688 8396.90234375 216.090576171875 1840776.875 END IONS BEGIN IONS TITLE=CCMSLIB00006677849 PEPMASS=231.114197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677849 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677849 SCANS=847 55.81485366821289 4748.9033203125 56.521331787109375 6112.66650390625 56.52486801147461 8868.5546875 56.52784729003906 5673.18359375 56.533870697021484 17793.474609375 56.53788757324219 20925.75390625 56.54226303100586 27660.779296875 56.545169830322266 22009.6796875 56.54826354980469 20004.72265625 56.55004119873047 22396.23046875 56.55445861816406 28581.458984375 56.55708694458008 10486.4853515625 56.559722900390625 17707.265625 56.56413650512695 6230.943359375 56.567020416259766 22521.923828125 56.572364807128906 20013.896484375 56.57648468017578 10850.1884765625 56.58162307739258 11935.1728515625 56.58526611328125 12901.63671875 56.58869552612305 8386.9013671875 56.590972900390625 9045.8408203125 56.59568786621094 16111.654296875 56.600406646728516 9051.005859375 56.60338592529297 11961.89453125 56.60809326171875 18977.21484375 56.61273193359375 10418.65234375 56.61565399169922 8846.7744140625 56.620487213134766 12767.3056640625 56.62786102294922 5484.35302734375 56.63279724121094 8048.4619140625 56.6363410949707 6368.4931640625 56.640113830566406 7278.33544921875 56.645416259765625 5575.54248046875 56.64954376220703 4781.25 56.65790939331055 5574.82861328125 56.66127014160156 5035.8486328125 56.821720123291016 5272.0068359375 60.0134391784668 4490.587890625 60.403079986572266 5518.8662109375 68.07827758789062 5122.81396484375 72.59461975097656 7570.54345703125 72.60861206054688 6682.12646484375 72.6124496459961 9205.625 72.62106323242188 12273.1005859375 72.62474060058594 16325.7900390625 72.63020324707031 18047.1328125 72.63895416259766 21292.0703125 72.64635467529297 10345.5302734375 72.65751647949219 13750.7724609375 72.66458129882812 17637.703125 72.68268585205078 9697.56640625 72.69448852539062 9129.65625 72.6991195678711 11003.876953125 72.7056655883789 5343.294921875 72.71287536621094 7903.48193359375 72.71727752685547 9706.2998046875 72.72310638427734 7992.05615234375 72.74149322509766 5077.25439453125 78.99085998535156 4320.55029296875 82.87518310546875 5270.3232421875 85.12899780273438 14724.6064453125 92.87309265136719 4837.86962890625 96.6825942993164 5866.27734375 96.69010925292969 15693.955078125 96.6978759765625 12668.03515625 96.70450592041016 10067.623046875 96.7095947265625 6957.23388671875 96.72290802001953 5930.62451171875 96.733154296875 8225.6865234375 96.74430084228516 11830.2509765625 96.76233673095703 6969.81591796875 96.7907943725586 8879.2177734375 96.81916046142578 8046.58203125 98.58064270019531 4947.48193359375 100.66446685791016 5833.15185546875 111.56025695800781 5114.47412109375 116.95453643798828 5315.80615234375 131.2710723876953 9147.29296875 135.037353515625 9497.0546875 135.04974365234375 10801.1328125 135.0669708251953 8237.552734375 135.09027099609375 8904.1376953125 135.12701416015625 7080.9736328125 135.14491271972656 8148.5087890625 135.15614318847656 8705.216796875 135.20130920410156 6951.65576171875 135.2466583251953 4946.447265625 142.4747772216797 5099.798828125 144.04513549804688 21400.123046875 152.18406677246094 5357.51708984375 157.4656982421875 8329.04296875 165.08572387695312 5199.18115234375 166.37852478027344 8669.7783203125 192.36065673828125 7031.623046875 198.67527770996094 5259.36328125 199.17059326171875 14576.5146484375 201.72207641601562 10708.0595703125 201.7527313232422 8824.3076171875 201.79766845703125 14319.6015625 201.8601531982422 7657.9560546875 201.89642333984375 9329.744140625 201.9138641357422 6730.490234375 201.97879028320312 9115.455078125 202.0626220703125 6796.84521484375 205.40576171875 9231.4453125 214.32919311523438 7271.56884765625 215.93238830566406 9429.919921875 216.09054565429688 2446747.75 224.04281616210938 4363.27783203125 244.7198028564453 5624.6923828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677850 PEPMASS=231.114182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_melatonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=melatonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677850 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677850 SCANS=841 50.492183685302734 4532.4033203125 56.54908752441406 7700.236328125 56.55130386352539 4632.84033203125 56.554603576660156 9918.2255859375 56.55729293823242 13782.4501953125 56.56113052368164 22720.66796875 56.563385009765625 13003.046875 56.56761169433594 17946.837890625 56.57328796386719 33224.91015625 56.577091217041016 19771.330078125 56.579891204833984 22125.685546875 56.582252502441406 16965.798828125 56.58534622192383 22666.28515625 56.58721160888672 17617.728515625 56.59025955200195 17430.634765625 56.59568405151367 11748.1220703125 56.598751068115234 25576.275390625 56.603763580322266 7970.435546875 56.6069221496582 16615.2265625 56.611507415771484 19956.32421875 56.61977005004883 20046.591796875 56.626556396484375 18834.8125 56.62946701049805 8074.38330078125 56.63212585449219 12014.1357421875 56.638893127441406 18577.2265625 56.64152908325195 7797.775390625 56.64509963989258 9625.8857421875 56.651275634765625 15053.8994140625 56.65398025512695 7449.99755859375 56.65752410888672 7572.59716796875 56.66350555419922 11504.84765625 56.669761657714844 4402.90869140625 56.675811767578125 6475.3017578125 56.688819885253906 4597.1796875 56.69028091430664 4057.774169921875 59.698333740234375 4525.44580078125 63.62084197998047 4683.4482421875 72.62650299072266 4334.2080078125 72.62863159179688 4258.89697265625 72.64309692382812 6542.40673828125 72.64784240722656 9587.890625 72.65160369873047 7323.58935546875 72.65526580810547 8426.4384765625 72.66162872314453 14730.5859375 72.6644515991211 17232.724609375 72.6659164428711 16748.361328125 72.67432403564453 16510.3125 72.67847442626953 10075.7666015625 72.68582153320312 9715.666015625 72.69856262207031 17739.46484375 72.71061706542969 10808.0546875 72.71693420410156 5811.44140625 72.72090911865234 10799.650390625 72.72492218017578 5989.5498046875 72.7294692993164 12807.416015625 72.73892211914062 13100.16015625 72.74718475341797 7024.201171875 72.7567367553711 11931.517578125 72.76581573486328 6329.70068359375 72.7742919921875 7483.3486328125 85.09896087646484 4888.14453125 85.11259460449219 14329.3798828125 85.12102508544922 10882.271484375 87.96853637695312 6305.83203125 88.547607421875 4805.09912109375 93.19732666015625 5189.40283203125 96.71022033691406 5701.24951171875 96.72413635253906 4932.66015625 96.7278823852539 5965.06103515625 96.73651885986328 15868.1982421875 96.75152587890625 12233.80078125 96.75698852539062 6760.17724609375 96.7629623413086 7230.03466796875 96.77088928222656 6681.87548828125 96.7844467163086 9290.3095703125 96.79864501953125 9202.5205078125 96.80738830566406 6494.9833984375 96.82403564453125 5620.234375 96.83941650390625 8177.18798828125 96.85028839111328 7996.13525390625 96.86636352539062 6673.455078125 101.02593231201172 4831.40234375 101.83204650878906 4793.40625 112.71421813964844 4363.21923828125 118.75279235839844 4226.169921875 131.27218627929688 7621.26806640625 135.09898376464844 10200.83984375 135.11151123046875 10883.244140625 135.14349365234375 7730.9541015625 135.15623474121094 9112.9404296875 135.17037963867188 6994.83984375 135.20901489257812 6797.54931640625 137.50404357910156 5428.666015625 144.04510498046875 23224.396484375 157.466796875 8422.916015625 166.3797607421875 7999.3466796875 192.3640899658203 8686.0732421875 193.44569396972656 5443.9677734375 198.41734313964844 6793.33642578125 199.1759490966797 8111.38037109375 201.72264099121094 5455.76220703125 201.8126983642578 13578.888671875 201.830810546875 9572.701171875 201.85116577148438 7076.28662109375 201.8920135498047 14824.6337890625 201.91770935058594 7496.52978515625 201.93634033203125 7124.2470703125 201.98818969726562 13197.470703125 202.0166778564453 7097.56103515625 202.07032775878906 7853.6279296875 202.12049865722656 5176.02197265625 202.15667724609375 7720.68994140625 205.4051055908203 9831.0986328125 216.010498046875 7575.482421875 216.01902770996094 15567.0302734375 216.02920532226562 10135.236328125 216.03810119628906 19747.73046875 216.04888916015625 10906.1787109375 216.05699157714844 16692.068359375 216.0906219482422 2540226.25 216.12451171875 11100.0771484375 216.13406372070312 18429.115234375 216.1647491455078 6431.9189453125 216.17225646972656 12988.93359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677851 PEPMASS=401.092712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677851 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677851 SCANS=140 102.8145751953125 4791.93115234375 103.78225708007812 5058.07958984375 108.27438354492188 5957.52587890625 112.78538513183594 5429.6708984375 116.56402587890625 5566.4013671875 122.5818862915039 4866.5703125 123.16912841796875 4807.20654296875 128.0355224609375 68434.8203125 130.79966735839844 4884.34814453125 131.2711181640625 5959.087890625 134.66612243652344 6696.6962890625 134.71295166015625 14276.3837890625 134.74951171875 4689.4423828125 134.75869750976562 10523.8828125 134.79527282714844 7857.20458984375 134.8081817626953 8097.67578125 134.82420349121094 8464.740234375 134.84056091308594 5802.13134765625 137.3685302734375 6813.4365234375 146.0459747314453 159441.71875 154.84364318847656 5003.42724609375 157.46566772460938 8246.5078125 160.4798583984375 5046.26171875 168.02752685546875 15633.3359375 171.04209899902344 10837.90625 176.43136596679688 4498.4599609375 185.05955505371094 5195.4404296875 189.0517120361328 331025.25 192.3604736328125 9771.5546875 199.1302032470703 12735.0166015625 201.2232208251953 14057.9130859375 201.28392028808594 9647.5068359375 201.30226135253906 11431.9248046875 201.3673095703125 7699.29150390625 201.39389038085938 9172.7666015625 201.4237823486328 8241.2177734375 201.45094299316406 8304.1669921875 201.48013305664062 7270.74072265625 201.75682067871094 5219.73486328125 211.03321838378906 28804.21484375 214.01280212402344 5570.44140625 238.33786010742188 4942.14892578125 238.7080535888672 5099.12353515625 259.712890625 11049.7333984375 271.2610778808594 16347.0849609375 273.6083679199219 8277.6220703125 279.69769287109375 5710.328125 283.86187744140625 14544.650390625 315.0797119140625 16119.06640625 332.75701904296875 8282.234375 332.8938293457031 7911.19384765625 334.4628601074219 5762.98046875 338.4890441894531 5152.091796875 339.2190246582031 12809.763671875 340.0758056640625 53317.11328125 340.7515563964844 7388.154296875 340.8065185546875 30505.62890625 340.90692138671875 6869.935546875 341.8266906738281 5650.86279296875 348.9407043457031 5732.8330078125 354.2987365722656 17334.27734375 358.0869140625 450773.46875 383.0823974609375 67764.96875 384.0685729980469 21466.123046875 392.40234375 5842.18017578125 410.9014892578125 6960.93212890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677852 PEPMASS=401.093292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677852 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677852 SCANS=137 102.7249984741211 8188.24755859375 119.94235229492188 5488.52978515625 128.03549194335938 79616.4921875 131.2718048095703 8220.4697265625 134.64938354492188 5707.4111328125 134.68368530273438 11801.18359375 134.6940155029297 7599.38671875 134.7133026123047 7376.564453125 134.7252197265625 8524.1181640625 134.7607879638672 7722.2900390625 134.77601623535156 8330.1611328125 134.79827880859375 5838.50341796875 134.83016967773438 6552.38330078125 134.84352111816406 8328.8740234375 146.04605102539062 167289.109375 157.46571350097656 10068.6982421875 166.2210235595703 7737.64306640625 168.02749633789062 18825.892578125 171.0399169921875 13924.2451171875 172.7978973388672 4253.37890625 189.05166625976562 361618.65625 192.36073303222656 9425.6171875 198.37344360351562 8943.423828125 199.1248779296875 15432.0244140625 201.17034912109375 7740.7080078125 201.1864013671875 11407.93359375 201.20640563964844 11151.814453125 201.26727294921875 9921.609375 201.2873992919922 10422.9482421875 201.30848693847656 13813.0869140625 201.3563232421875 13570.1064453125 201.3938751220703 6810.68212890625 201.43826293945312 11133.814453125 201.52232360839844 7307.7646484375 204.08570861816406 5128.18994140625 205.2147674560547 7166.541015625 205.22006225585938 7013.97314453125 211.03384399414062 42583.20703125 254.37416076660156 5267.88818359375 259.7228698730469 7678.70751953125 271.259765625 12642.8984375 273.61083984375 8578.1103515625 277.6777648925781 4614.20068359375 279.1884460449219 6219.13818359375 280.5579833984375 4347.95849609375 283.8627624511719 9753.8955078125 284.06170654296875 4529.15576171875 297.06829833984375 10903.3740234375 315.07989501953125 20156.853515625 332.5574645996094 6903.51318359375 332.67401123046875 5010.2060546875 332.7401123046875 9208.7685546875 332.8747253417969 6701.474609375 339.22784423828125 12231.0673828125 340.0768127441406 66714.171875 340.8006286621094 32814.31640625 354.2969665527344 16699.955078125 356.9855651855469 9726.3564453125 358.0867919921875 488489.9375 380.0927734375 6138.62109375 383.0816955566406 72243.53125 384.0589599609375 15117.4013671875 410.89959716796875 7709.78125 END IONS BEGIN IONS TITLE=CCMSLIB00006677853 PEPMASS=401.093292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677853 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677853 SCANS=136 102.72637939453125 7432.74609375 113.51676940917969 4661.7333984375 128.0354461669922 90926.09375 128.6721649169922 5601.63037109375 131.271728515625 10459.333984375 134.67160034179688 9527.197265625 134.6813507080078 14323.5302734375 134.727294921875 12937.8125 134.76231384277344 8753.4130859375 134.77349853515625 10846.5498046875 134.7904815673828 5125.6025390625 134.81280517578125 5556.765625 134.83590698242188 4825.732421875 135.77523803710938 4435.056640625 146.04592895507812 195818.84375 146.4024658203125 5377.02197265625 168.02761840820312 32257.541015625 171.041259765625 11702.4931640625 177.48077392578125 5148.837890625 182.7255859375 5504.42236328125 189.0515899658203 393766.0 192.36029052734375 12232.68359375 198.36935424804688 11686.126953125 199.12425231933594 11654.4189453125 201.17137145996094 13617.521484375 201.2523956298828 13507.7763671875 201.3157196044922 6245.57763671875 201.33139038085938 4907.12548828125 201.34996032714844 9882.333984375 201.36959838867188 12290.029296875 201.43238830566406 6995.3369140625 201.45481872558594 6817.005859375 205.2028350830078 8173.43701171875 211.03347778320312 45083.18359375 216.2029571533203 6020.630859375 223.9974365234375 4648.296875 242.2041778564453 4909.65771484375 244.7593994140625 5556.39990234375 259.708984375 11097.8017578125 269.9217834472656 4793.95751953125 271.26043701171875 17524.0234375 283.8621826171875 15972.08203125 297.0670166015625 7337.294921875 315.0808410644531 24364.470703125 332.4842529296875 8569.212890625 332.6956481933594 9131.3486328125 332.8796081542969 9212.125 333.15228271484375 5921.58251953125 339.2164306640625 15781.5966796875 340.07598876953125 75221.7734375 340.7613830566406 9049.9541015625 340.8047790527344 29270.43359375 341.05950927734375 6995.70458984375 354.29705810546875 17630.44921875 358.0867004394531 549835.375 383.08172607421875 85130.6171875 384.0665588378906 24080.255859375 401.9256591796875 5020.54296875 407.6983642578125 5878.62744140625 410.908935546875 6387.69091796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677854 PEPMASS=189.052048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677854 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677854 SCANS=127 56.28532791137695 7000.86474609375 56.29105758666992 12378.8955078125 56.294410705566406 18007.10546875 56.29662322998047 16265.587890625 56.303321838378906 18959.662109375 56.306419372558594 38808.7421875 56.30910873413086 21071.337890625 56.31333923339844 19162.236328125 56.31843185424805 31813.84375 56.32162857055664 27756.58984375 56.324462890625 7127.4189453125 56.32778549194336 14077.4287109375 56.332130432128906 17009.908203125 56.33745193481445 20254.03515625 56.34222412109375 16561.771484375 56.34634780883789 19721.0390625 56.349483489990234 9717.1767578125 56.354736328125 8704.908203125 56.359222412109375 20394.240234375 56.36375045776367 10778.4375 56.36741638183594 8067.0537109375 56.37206268310547 15833.5361328125 56.376182556152344 13075.4560546875 56.37992858886719 10844.8349609375 56.38425827026367 13279.525390625 56.38819885253906 11040.59375 56.39710235595703 8769.267578125 56.40070724487305 8161.20751953125 56.409263610839844 5682.81689453125 56.61652755737305 4679.23974609375 59.63750457763672 5774.0263671875 60.11894607543945 4983.712890625 60.12017059326172 4928.29638671875 62.313453674316406 6659.75537109375 64.18672180175781 5563.6171875 72.29350280761719 5461.734375 72.30377960205078 6273.74755859375 72.3101577758789 9206.7001953125 72.3181381225586 17180.966796875 72.32145690917969 14117.923828125 72.32778930664062 14571.548828125 72.3360824584961 25802.36328125 72.34095001220703 10195.6083984375 72.3559341430664 13984.1884765625 72.36233520507812 15074.8603515625 72.37682342529297 14138.9453125 72.3960189819336 11642.54296875 72.41368865966797 10373.560546875 72.43196868896484 4666.771484375 73.60417175292969 4889.8115234375 74.15479278564453 5246.7392578125 82.52239227294922 6234.1865234375 85.14229583740234 7331.1279296875 85.14893341064453 17657.119140625 87.4544677734375 4812.44970703125 88.26935577392578 6782.8955078125 89.9817123413086 4459.08935546875 91.03060150146484 4644.5263671875 96.26139831542969 5016.48388671875 96.27465057373047 4468.7412109375 96.2789535522461 13057.1923828125 96.28732299804688 11155.271484375 96.30199432373047 14340.546875 96.31070709228516 5314.63037109375 96.32279968261719 9650.1484375 96.33192443847656 9403.748046875 96.3424072265625 9943.8388671875 96.36727905273438 9208.8212890625 96.38728332519531 6195.79541015625 96.39363098144531 6883.91796875 96.42184448242188 6372.03125 102.05642700195312 38345.04296875 127.93399047851562 6362.73876953125 127.93737030029297 14494.390625 127.95111846923828 8575.3447265625 127.9549331665039 15783.103515625 127.95999145507812 8743.5390625 127.96366119384766 16559.2734375 127.96858978271484 12524.1259765625 127.97247314453125 22075.642578125 127.97748565673828 11005.46875 127.98124694824219 20382.3046875 127.98567199707031 22892.201171875 127.99459838867188 23166.013671875 127.9988021850586 30591.146484375 128.00338745117188 25974.509765625 128.0076904296875 34049.38671875 128.01187133789062 44105.07421875 128.01666259765625 31666.5234375 128.0205841064453 38291.55859375 128.0357666015625 6049155.5 128.05172729492188 30946.732421875 128.0557098388672 45623.12890625 128.06021118164062 35356.70703125 128.06454467773438 33477.77734375 128.06878662109375 33821.62109375 128.073486328125 23603.19140625 128.07757568359375 26702.48046875 128.0821533203125 21406.634765625 128.0863800048828 21721.931640625 128.09109497070312 15451.6318359375 128.09507751464844 20352.94140625 128.15293884277344 6295.66162109375 128.15628051757812 9479.0947265625 128.45545959472656 8705.3125 131.37222290039062 8461.318359375 134.45924377441406 7405.16015625 134.4822540283203 8690.0107421875 134.503662109375 12637.525390625 134.53025817871094 8052.63818359375 134.54429626464844 8220.689453125 134.5626983642578 9071.29296875 134.56858825683594 8057.50341796875 134.59231567382812 6299.59130859375 138.6110382080078 4621.26806640625 145.53758239746094 15226.9775390625 145.82041931152344 11068.833984375 145.8251495361328 18902.62890625 145.836181640625 12000.8935546875 145.8411865234375 16413.375 145.8528289794922 11546.4404296875 145.8570556640625 21803.86328125 145.86318969726562 9351.3232421875 145.8677520751953 18458.587890625 145.8788299560547 16370.1474609375 145.8838653564453 20328.220703125 145.89474487304688 18611.142578125 145.89996337890625 20527.67578125 145.9051513671875 23431.4765625 145.92140197753906 22024.982421875 145.92640686035156 30295.3984375 145.9322052001953 21083.998046875 145.93719482421875 27471.205078125 145.9425048828125 31392.91796875 145.9478302001953 33045.578125 145.9534912109375 27634.5859375 145.95840454101562 39003.98046875 145.96400451660156 35508.1875 145.96910095214844 42696.265625 145.9747314453125 36466.3203125 145.97988891601562 44599.07421875 145.98512268066406 53276.94140625 145.99058532714844 51460.03125 145.99598693847656 54483.4609375 146.0011444091797 70674.1171875 146.00665283203125 64964.46484375 146.0118408203125 84318.421875 146.01715087890625 89264.5234375 146.02272033691406 82606.2421875 146.0277862548828 92264.53125 146.04620361328125 13659916.0 146.06556701660156 70486.46875 146.07044982910156 102294.9921875 146.0758819580078 84408.5234375 146.0812530517578 76563.421875 146.0864715576172 75682.875 146.09197998046875 58543.0078125 146.09715270996094 59825.67578125 146.10256958007812 52472.8515625 146.1079559326172 46630.546875 146.11318969726562 46561.4921875 146.1186065673828 41395.796875 146.12387084960938 40318.67578125 146.12928771972656 35378.625 146.13475036621094 31307.822265625 146.13975524902344 37023.27734375 146.14540100097656 27653.11328125 146.15065002441406 27322.46875 146.15603637695312 26414.1796875 146.16116333007812 31135.576171875 146.1670684814453 18393.30859375 146.1717987060547 26969.986328125 146.193603515625 15856.8408203125 146.1985321044922 21438.44140625 146.2042236328125 17821.625 146.20936584472656 18327.75390625 146.22576904296875 13432.5185546875 146.23057556152344 21739.83984375 146.23646545410156 10667.357421875 146.2413330078125 17078.607421875 146.55728149414062 13884.44921875 171.0414581298828 895458.75 172.02540588378906 153863.421875 189.052001953125 507588.8125 192.5088653564453 13220.4384765625 199.37437438964844 9675.6376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677855 PEPMASS=379.111237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677855 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677855 SCANS=128 95.0928955078125 4781.0078125 96.28215026855469 7766.3857421875 96.29261779785156 8872.046875 96.29888153076172 7510.92626953125 96.30890655517578 15305.4267578125 96.31948852539062 15200.6201171875 96.328125 9059.1826171875 96.34469604492188 5166.24609375 96.35443878173828 7920.9423828125 96.36546325683594 8671.6875 96.38592529296875 9211.197265625 96.41424560546875 7770.572265625 96.41820526123047 7980.13232421875 96.4404067993164 8926.2236328125 102.05610656738281 21740.3671875 107.03998565673828 5249.052734375 112.2929458618164 5019.26171875 119.73670959472656 4613.2958984375 128.03570556640625 1177836.5 130.15350341796875 5627.02392578125 131.3644561767578 7665.50244140625 134.49444580078125 7526.525390625 134.51019287109375 11663.576171875 134.52854919433594 9160.4326171875 134.55657958984375 7166.61181640625 134.5819549560547 9981.123046875 134.59799194335938 11739.8154296875 134.63296508789062 8851.08984375 134.68141174316406 7768.21240234375 146.0461883544922 1865590.375 151.4622802734375 5596.08544921875 158.47714233398438 5045.21826171875 166.3060302734375 5109.7626953125 166.569091796875 7778.47705078125 171.04135131835938 218515.6875 172.02513122558594 18994.96875 182.8824920654297 4576.12451171875 188.29718017578125 8633.087890625 188.76856994628906 4648.21728515625 188.7740936279297 6780.54248046875 188.8387908935547 7279.9970703125 188.8447723388672 9977.8486328125 188.8540496826172 8179.14697265625 188.8607177734375 10173.375 188.8686065673828 10074.7470703125 188.8834228515625 14842.849609375 188.8992462158203 18713.630859375 188.9091033935547 10637.0341796875 188.92355346679688 15459.966796875 188.93345642089844 15022.6357421875 188.9388427734375 22014.8984375 188.94903564453125 15329.466796875 188.95541381835938 18786.900390625 188.96343994140625 20990.662109375 188.97064208984375 25403.8828125 188.98617553710938 31676.787109375 188.9960479736328 28969.171875 189.00189208984375 39150.6484375 189.0181121826172 38394.80078125 189.0244140625 39593.30859375 189.0518341064453 7381913.0 189.09564208984375 47413.94921875 189.105224609375 30307.916015625 189.11166381835938 34208.7734375 189.12721252441406 27422.0390625 189.13584899902344 21603.26171875 189.14378356933594 19266.611328125 189.15164184570312 18527.02734375 189.15895080566406 19729.708984375 189.16738891601562 16030.62890625 189.17510986328125 15081.791015625 189.18289184570312 13872.94140625 189.19163513183594 11579.7080078125 189.1984100341797 12457.3408203125 189.20703125 11167.95703125 189.21400451660156 12623.5400390625 189.22344970703125 9916.033203125 189.229736328125 12094.5908203125 189.2383270263672 8672.720703125 189.25311279296875 11061.201171875 189.26121520996094 10965.3876953125 189.27639770507812 9655.734375 189.28472900390625 10635.5576171875 189.3079833984375 9389.50390625 189.32421875 7465.359375 191.09405517578125 19101.876953125 191.1028594970703 22513.111328125 191.12078857421875 21583.298828125 191.14852905273438 8884.51953125 192.49781799316406 10702.060546875 198.55203247070312 6919.3759765625 199.37762451171875 7253.22705078125 200.91549682617188 15601.1748046875 200.9425506591797 10005.0244140625 200.96839904785156 6558.62255859375 200.99778747558594 13042.24609375 201.0255584716797 10276.046875 201.07217407226562 9898.0087890625 201.10882568359375 6505.18408203125 201.13905334472656 10357.7255859375 201.16339111328125 7284.12841796875 201.2228546142578 7939.5341796875 201.30242919921875 4836.10107421875 205.63880920410156 9483.865234375 227.28143310546875 5686.21435546875 240.45803833007812 5579.4189453125 260.2637634277344 9612.5595703125 271.4521179199219 14696.310546875 273.6106872558594 13595.3115234375 278.5507507324219 5513.54931640625 279.394775390625 6151.9384765625 279.72314453125 5636.72705078125 279.8302307128906 6157.88671875 279.8608093261719 6293.27099609375 283.86419677734375 15312.203125 298.5419616699219 4816.32275390625 304.42767333984375 5062.5205078125 332.0871887207031 5843.93017578125 332.2633361816406 8410.4462890625 333.21881103515625 4734.94970703125 339.93414306640625 16023.58203125 340.3529052734375 5085.0419921875 340.60150146484375 34177.26953125 340.659912109375 7215.50244140625 354.54974365234375 11689.875 END IONS BEGIN IONS TITLE=CCMSLIB00006677856 PEPMASS=401.093231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677856 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677856 SCANS=135 100.80095672607422 4708.36669921875 102.22114562988281 4273.52734375 102.80242156982422 7649.17333984375 103.08553314208984 4686.4775390625 120.3587646484375 4545.55908203125 123.6250228881836 5188.48291015625 128.03555297851562 52296.69140625 129.2672119140625 5833.1171875 131.36874389648438 8047.34521484375 134.5066680908203 9528.2841796875 134.58197021484375 7954.9443359375 134.5961151123047 7189.3837890625 134.6410369873047 9153.1572265625 134.78025817871094 5385.19580078125 146.0460205078125 114796.5234375 149.9593505859375 6066.79736328125 155.03665161132812 4694.087890625 157.61544799804688 5412.74462890625 166.5672607421875 10669.072265625 168.02674865722656 13030.263671875 171.03880310058594 5672.00634765625 173.7349395751953 6260.31494140625 189.05177307128906 245755.5 192.50340270996094 8938.384765625 198.60226440429688 8535.0107421875 199.37615966796875 12524.427734375 200.88009643554688 5373.44189453125 200.9068145751953 9273.787109375 200.9221954345703 7052.46875 200.94122314453125 11065.97265625 200.97235107421875 8418.0029296875 201.00486755371094 9957.380859375 201.02651977539062 12112.8857421875 201.07484436035156 11452.9580078125 201.0938720703125 4817.36865234375 201.15377807617188 9205.955078125 201.23231506347656 6768.05419921875 203.94793701171875 4796.431640625 205.6385955810547 7744.1640625 211.0334930419922 17494.78125 223.1123504638672 5117.6181640625 260.2608642578125 11467.1484375 264.7942810058594 5764.5859375 271.4609069824219 13172.181640625 273.6109313964844 8136.8154296875 276.8902282714844 4913.21044921875 279.8511657714844 5717.986328125 280.06500244140625 5625.13818359375 280.144775390625 5300.42041015625 280.5654602050781 5370.89306640625 280.6341247558594 6093.11767578125 283.8628845214844 13796.201171875 315.0777282714844 14051.3037109375 332.0912780761719 5487.20751953125 332.1893005371094 7306.5234375 332.4049987792969 9872.0986328125 339.93408203125 12413.8525390625 340.0765686035156 44917.2734375 340.6200866699219 32611.603515625 354.56182861328125 15953.3974609375 358.08697509765625 337490.03125 373.8904724121094 5934.3349609375 383.08197021484375 56383.5234375 384.05120849609375 15822.47265625 384.5699157714844 5300.37744140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677857 PEPMASS=189.051956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677857 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677857 SCANS=125 56.275901794433594 7752.64697265625 56.2852897644043 12858.7109375 56.28786849975586 22015.646484375 56.29119873046875 7302.26171875 56.29463195800781 7925.451171875 56.298484802246094 25895.53125 56.29933547973633 26146.80859375 56.30360794067383 22361.7265625 56.30810546875 13751.0732421875 56.31052780151367 18768.140625 56.3130989074707 25779.5 56.317256927490234 25545.197265625 56.32208251953125 20077.9453125 56.32500076293945 26312.4453125 56.32805633544922 9908.828125 56.3308219909668 13438.3203125 56.33498001098633 8014.21240234375 56.337562561035156 19992.46875 56.34197998046875 13391.052734375 56.34666061401367 12528.994140625 56.35297393798828 15732.064453125 56.359127044677734 15883.7626953125 56.36158752441406 7587.89990234375 56.36503982543945 19865.203125 56.371578216552734 10632.1279296875 56.374290466308594 6459.07177734375 56.3770751953125 16404.873046875 56.383758544921875 7911.845703125 56.386451721191406 6455.88037109375 56.38949966430664 9213.2998046875 56.40188980102539 7536.7646484375 59.532169342041016 4672.4267578125 65.66311645507812 4752.22021484375 66.23915100097656 4807.7958984375 69.46582794189453 5312.1494140625 72.1520767211914 4853.85205078125 72.2923812866211 6894.783203125 72.29710388183594 5737.54052734375 72.30667877197266 11080.626953125 72.31024169921875 16740.02734375 72.31390380859375 16329.4296875 72.32498931884766 17101.8359375 72.32901763916016 13244.0185546875 72.33128356933594 10679.580078125 72.3349380493164 13918.216796875 72.34220886230469 11042.3828125 72.34622192382812 21147.060546875 72.35413360595703 9680.814453125 72.36463165283203 9811.197265625 72.37029266357422 10405.0009765625 72.37397766113281 8348.2919921875 72.38703918457031 12084.7119140625 72.39586639404297 8776.4140625 72.40509033203125 8578.662109375 77.43514251708984 4647.90380859375 85.15579223632812 18643.390625 85.16900634765625 6171.10595703125 89.59054565429688 5559.1396484375 96.23558807373047 4984.9453125 96.24287414550781 6405.91162109375 96.26335144042969 9899.767578125 96.27006530761719 11814.03125 96.27660369873047 5898.82666015625 96.28582763671875 8275.0029296875 96.2936019897461 14142.2451171875 96.30585479736328 11305.4609375 96.312744140625 11680.1484375 96.3188247680664 11149.5751953125 96.33111572265625 9770.0771484375 96.35459899902344 6239.24365234375 96.36085510253906 7715.16552734375 96.38143920898438 5104.90234375 96.38898468017578 5933.78955078125 96.39414978027344 6257.05908203125 96.40921020507812 7891.2294921875 100.04080200195312 8219.091796875 102.05620574951172 19776.853515625 102.81182098388672 7493.14453125 110.90428924560547 4663.2451171875 113.21057891845703 5269.31787109375 127.9334716796875 6900.2041015625 127.93734741210938 10547.9404296875 127.95561218261719 7949.392578125 127.95924377441406 15528.5849609375 127.96436309814453 7623.28125 127.96817779541016 12477.8447265625 127.97708892822266 14776.8642578125 127.98133087158203 16645.658203125 127.98579406738281 16462.23046875 127.9900894165039 21720.283203125 127.99504852294922 15469.2236328125 127.9986343383789 29076.216796875 128.00347900390625 23128.5 128.00775146484375 25751.724609375 128.01185607910156 38900.26953125 128.0169219970703 23246.67578125 128.0204315185547 34065.046875 128.03567504882812 5162825.5 128.0519561767578 23071.123046875 128.0555419921875 42852.04296875 128.0604248046875 26370.0234375 128.06454467773438 27269.419921875 128.06874084472656 31146.111328125 128.07398986816406 15293.94140625 128.07745361328125 24033.3046875 128.08212280273438 18902.93359375 128.08642578125 20051.08203125 128.09107971191406 11112.8076171875 128.09507751464844 14635.4697265625 128.1040496826172 11827.7587890625 128.10818481445312 14626.70703125 131.3816680908203 10561.3798828125 134.44680786132812 7922.447265625 134.46116638183594 8373.916015625 134.47142028808594 6477.2373046875 134.4864959716797 9718.88671875 134.5061798095703 12138.3994140625 134.51734924316406 6292.01904296875 134.55215454101562 10751.037109375 134.59719848632812 9406.4794921875 134.60740661621094 7028.353515625 145.53753662109375 12474.267578125 145.7724151611328 9451.2607421875 145.77725219726562 8533.779296875 145.83078002929688 12772.48046875 145.8358917236328 13541.490234375 145.84194946289062 8737.54296875 145.84637451171875 16770.650390625 145.85244750976562 9405.453125 145.85708618164062 15192.6025390625 145.86802673339844 13645.7412109375 145.87318420410156 18905.16015625 145.8794708251953 8775.27734375 145.8838348388672 15737.240234375 145.88922119140625 18303.357421875 145.89471435546875 15174.1083984375 145.8997802734375 18608.59765625 145.9053955078125 16479.396484375 145.91065979003906 19279.771484375 145.9157257080078 20998.208984375 145.92184448242188 16082.2255859375 145.92628479003906 26338.08203125 145.93231201171875 17757.427734375 145.93710327148438 25940.69140625 145.94248962402344 26515.228515625 145.9485626220703 20751.138671875 145.95291137695312 35974.640625 145.95887756347656 24737.724609375 145.96392822265625 31517.431640625 145.96905517578125 37848.57421875 145.97482299804688 32375.138671875 145.97976684570312 42828.625 145.98519897460938 44363.02734375 145.9905242919922 47090.15234375 145.99610900878906 44339.44921875 146.00106811523438 61497.45703125 146.00669860839844 56500.25 146.01190185546875 67876.234375 146.01708984375 86477.3203125 146.02297973632812 60385.42578125 146.0275115966797 78293.0390625 146.04611206054688 11880743.0 146.06564331054688 58935.96484375 146.07028198242188 99220.1953125 146.0761260986328 63941.3203125 146.08114624023438 67862.59375 146.08644104003906 65220.65234375 146.09222412109375 46077.37109375 146.09701538085938 55661.69140625 146.1025390625 46156.32421875 146.10800170898438 38930.921875 146.11325073242188 36117.39453125 146.1185302734375 35619.96875 146.12396240234375 31419.41796875 146.1292724609375 30620.888671875 146.134521484375 30801.841796875 146.14004516601562 25719.705078125 146.14520263671875 27253.5 146.15084838867188 20792.31640625 146.15585327148438 25186.025390625 146.16123962402344 25245.546875 146.16685485839844 18211.25390625 146.1719207763672 20739.828125 146.1772918701172 20036.15625 146.19366455078125 14498.546875 146.1985626220703 19244.337890625 146.2095489501953 13642.966796875 146.21450805664062 17588.787109375 146.22035217285156 12063.138671875 146.22525024414062 15584.5546875 146.24717712402344 9746.8251953125 146.25193786621094 13928.677734375 146.27963256835938 7438.2939453125 146.28396606445312 14234.1083984375 146.5578155517578 13845.224609375 146.56692504882812 5164.03564453125 157.59677124023438 6620.76220703125 171.0413055419922 838932.125 172.02525329589844 131989.953125 184.62200927734375 4950.13916015625 187.7297821044922 5223.0244140625 189.0518035888672 66030.3125 191.76507568359375 4513.92236328125 192.5248565673828 10106.0791015625 198.60447692871094 7995.87255859375 199.37350463867188 11076.27734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677858 PEPMASS=379.111053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677858 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677858 SCANS=126 96.27407836914062 8185.87353515625 96.28123474121094 13100.572265625 96.2870101928711 12656.064453125 96.29608917236328 6695.88330078125 96.30231475830078 11128.25 96.31029510498047 7430.7197265625 96.3248291015625 11860.5888671875 96.33651733398438 5454.38037109375 96.34442901611328 8325.763671875 96.36336517333984 7205.369140625 96.37321472167969 8895.9365234375 96.38288116455078 9511.6083984375 96.40251922607422 8292.7998046875 96.41000366210938 7526.43603515625 102.05644989013672 5731.02001953125 126.59966278076172 5118.85498046875 128.03561401367188 679385.9375 131.3775177001953 8709.6455078125 134.46109008789062 7171.72802734375 134.47360229492188 10301.943359375 134.4846954345703 6720.6806640625 134.50015258789062 9994.2548828125 134.51759338378906 12379.7236328125 134.56739807128906 8893.16796875 134.6173858642578 8208.9326171875 134.66162109375 5891.41796875 137.66468811035156 6879.99560546875 146.0460968017578 1273426.125 157.5935821533203 6455.28125 166.5739288330078 6308.03076171875 171.0413055419922 127938.2109375 172.02561950683594 13171.8408203125 188.7897491455078 5730.91064453125 188.85281372070312 7047.12451171875 188.8681182861328 7600.37158203125 188.89390563964844 6297.8955078125 188.9074249267578 9081.068359375 188.92333984375 10737.955078125 188.93211364746094 9919.05078125 188.93923950195312 11092.5791015625 188.9544677734375 13731.783203125 188.96279907226562 14593.123046875 188.97845458984375 17866.6953125 188.98623657226562 21197.54296875 189.00177001953125 25944.630859375 189.01190185546875 23845.212890625 189.01730346679688 32071.87109375 189.02529907226562 14449.5166015625 189.0517578125 5047628.5 189.08058166503906 30636.359375 189.09039306640625 22813.291015625 189.09579467773438 26065.724609375 189.10580444335938 19532.01953125 189.11138916015625 23793.69921875 189.1217498779297 14372.2802734375 189.1283416748047 14389.0322265625 189.13497924804688 17205.234375 189.1510009765625 12620.013671875 189.15924072265625 12220.763671875 189.16690063476562 11659.3515625 189.17474365234375 11038.857421875 189.18923950195312 7596.77880859375 189.19798278808594 9598.1474609375 189.2067413330078 7067.458984375 189.22195434570312 6730.84814453125 189.229736328125 7340.0654296875 189.30130004882812 6765.82177734375 189.30751037597656 6008.9033203125 191.08290100097656 16687.337890625 191.1084442138672 18728.5546875 191.11936950683594 19589.470703125 191.135498046875 16548.31640625 192.51820373535156 9799.1181640625 198.6061248779297 8860.8564453125 199.37376403808594 13378.197265625 200.85870361328125 8913.015625 200.8793487548828 10313.4462890625 200.90733337402344 6409.830078125 200.9140167236328 6293.0126953125 200.9395751953125 13121.220703125 200.96954345703125 9685.396484375 200.99749755859375 7772.15185546875 201.0389404296875 11469.748046875 201.0858612060547 8532.2451171875 201.12399291992188 8156.05029296875 201.205322265625 7130.5751953125 201.60061645507812 4862.53369140625 231.91346740722656 6174.99853515625 260.2734375 10195.1416015625 265.85589599609375 5132.2470703125 271.4800720214844 16698.24609375 273.69964599609375 5523.431640625 279.3590087890625 5453.66162109375 283.8628234863281 18446.439453125 332.0257873535156 7483.33935546875 332.14630126953125 7610.42578125 339.9477233886719 11702.5224609375 340.5420837402344 8004.59228515625 340.59832763671875 32131.349609375 354.5882568359375 19522.689453125 356.68157958984375 5645.7939453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677859 PEPMASS=401.093201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677859 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677859 SCANS=134 104.53652954101562 4767.39306640625 128.0354766845703 44989.6171875 131.35841369628906 4136.39990234375 133.25038146972656 5584.67529296875 134.4880828857422 5772.21923828125 134.49769592285156 15300.173828125 134.51535034179688 9119.3642578125 134.54635620117188 7751.9990234375 134.5557403564453 6867.65576171875 134.5845947265625 9856.212890625 137.2085418701172 4605.41162109375 146.04579162597656 85900.3125 149.32608032226562 4912.29931640625 154.43382263183594 4485.96826171875 157.58445739746094 5938.0419921875 160.7018280029297 5095.9306640625 165.64736938476562 5142.8212890625 166.57420349121094 7454.2333984375 168.02708435058594 11323.005859375 173.34420776367188 4995.98974609375 189.0515594482422 200317.203125 191.0816650390625 14383.25 191.11349487304688 20342.205078125 191.1329345703125 17059.578125 191.15052795410156 8528.0849609375 192.49551391601562 7487.17724609375 193.47073364257812 4720.0087890625 198.59933471679688 9924.1318359375 199.37200927734375 10670.2744140625 200.8973846435547 18701.703125 200.92849731445312 7462.19775390625 200.94911193847656 6859.7109375 200.98110961914062 11035.177734375 201.0550079345703 12035.4462890625 201.07313537597656 11833.2587890625 201.09494018554688 5013.37158203125 201.13650512695312 6286.5205078125 201.15757751464844 8300.162109375 205.6455535888672 7080.9443359375 211.03355407714844 15522.4990234375 217.87710571289062 4805.00634765625 235.63406372070312 4674.19140625 257.0826416015625 4731.8447265625 260.268310546875 9018.7470703125 271.4498596191406 12801.642578125 279.56591796875 5319.494140625 280.6673889160156 7474.05517578125 283.8617858886719 13678.7861328125 303.24053955078125 5509.1953125 315.0824890136719 8385.287109375 332.24609375 6758.759765625 332.3555603027344 8318.9306640625 332.4222412109375 9401.51953125 339.9452209472656 13723.970703125 340.07598876953125 45113.05859375 340.5863952636719 32552.751953125 340.6149597167969 15984.0341796875 354.5457458496094 14960.458984375 358.0868225097656 275726.84375 383.0813903808594 43365.3828125 384.0678405761719 10879.154296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677860 PEPMASS=189.051895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677860 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677860 SCANS=130 56.25529479980469 10000.0849609375 56.26008987426758 12125.50390625 56.264102935791016 16238.9326171875 56.267059326171875 25723.7578125 56.27219772338867 19169.353515625 56.27975845336914 28710.923828125 56.28326416015625 14493.8583984375 56.28528594970703 10422.6533203125 56.28953552246094 30039.650390625 56.29193878173828 24402.171875 56.294612884521484 17274.41796875 56.298091888427734 7939.12841796875 56.300052642822266 6090.951171875 56.30257034301758 16143.916015625 56.3056640625 8200.072265625 56.30959701538086 8517.603515625 56.314613342285156 20331.59375 56.31919860839844 9875.9072265625 56.321903228759766 5676.2001953125 56.32476043701172 21034.42578125 56.3287239074707 10554.0625 56.33679962158203 18321.703125 56.339744567871094 6915.93603515625 56.341915130615234 9994.625 56.345157623291016 6151.88330078125 56.348915100097656 16273.0986328125 56.35380554199219 9477.8505859375 56.361114501953125 10718.8408203125 56.36618423461914 8159.48779296875 56.36933898925781 4529.794921875 56.37342071533203 7079.0859375 56.37814712524414 4788.673828125 59.69657897949219 5584.40869140625 62.288230895996094 4759.1748046875 65.71394348144531 4924.798828125 67.48823547363281 5726.89892578125 69.17005157470703 4689.9833984375 69.43480682373047 4963.68798828125 72.26101684570312 8386.6103515625 72.2666015625 12338.69921875 72.26972198486328 5620.90869140625 72.27376556396484 11252.0478515625 72.27758026123047 13936.8076171875 72.28593444824219 16491.73828125 72.29480743408203 11215.0947265625 72.29930877685547 21448.125 72.3031005859375 9264.123046875 72.31834411621094 14177.4951171875 72.336181640625 12550.1943359375 72.34627532958984 5162.6767578125 72.35039520263672 11108.3818359375 72.353759765625 8454.1396484375 72.35750579833984 7877.98681640625 72.36396026611328 8182.3759765625 72.3681411743164 9575.021484375 72.37250518798828 5851.265625 72.37557220458984 6195.95263671875 72.38261413574219 7249.83740234375 72.38626098632812 9892.189453125 85.1402587890625 6058.4150390625 85.14683532714844 18196.306640625 85.71720886230469 4492.65966796875 87.65980529785156 4063.431884765625 88.27845764160156 4929.06201171875 89.92738342285156 5260.470703125 93.80702209472656 4217.93603515625 96.20281982421875 5503.09619140625 96.20954132080078 7189.04443359375 96.22098541259766 9220.47265625 96.22909545898438 10461.2861328125 96.23564147949219 13684.15234375 96.24734497070312 12978.419921875 96.25394439697266 10150.5947265625 96.27162170410156 9192.638671875 96.28163146972656 10216.3310546875 96.3105239868164 9681.984375 96.31721496582031 9000.193359375 96.33834838867188 5184.30859375 96.3446044921875 6677.7783203125 96.35980224609375 5616.49853515625 96.39276885986328 4853.8642578125 102.056640625 29690.8359375 102.7184829711914 5767.18359375 108.5704574584961 5274.55712890625 120.24740600585938 5190.3505859375 122.4371566772461 4196.77099609375 127.04991149902344 6500.54833984375 127.92117309570312 6256.6279296875 127.92424011230469 12918.40625 127.95979309082031 10239.013671875 127.96380615234375 15065.5869140625 127.96836853027344 15758.017578125 127.972412109375 19089.6796875 127.97730255126953 13659.5224609375 127.98133087158203 20637.95703125 127.9856185913086 23356.892578125 127.99036407470703 19208.4453125 127.99434661865234 28419.17578125 127.99908447265625 24032.361328125 128.00323486328125 33063.73828125 128.0075225830078 37282.921875 128.0122833251953 32684.22265625 128.01625061035156 45019.234375 128.02096557617188 32095.814453125 128.0357666015625 6128342.0 128.05140686035156 45252.2734375 128.05575561523438 36265.44921875 128.06004333496094 41163.5625 128.06460571289062 31700.88671875 128.06898498535156 28486.03125 128.07321166992188 30206.16015625 128.07778930664062 22624.75 128.0820770263672 23574.1171875 128.08636474609375 22878.974609375 128.09100341796875 16886.642578125 128.0950469970703 20014.46484375 128.1001434326172 12712.6494140625 128.10391235351562 20826.87890625 128.10841369628906 13676.078125 128.11268615722656 17785.236328125 128.11697387695312 11110.1396484375 134.40048217773438 9422.2001953125 134.4220733642578 11000.7587890625 134.46630859375 9613.7216796875 134.4779052734375 7901.4482421875 134.49220275878906 9491.052734375 134.5243682861328 9144.9267578125 134.5377655029297 9167.6064453125 136.0443115234375 5171.0205078125 137.62083435058594 6652.037109375 145.53749084472656 11691.11328125 145.75643920898438 8674.7744140625 145.76136779785156 12686.8564453125 145.77780151367188 7976.85888671875 145.7826385498047 14670.0634765625 145.83628845214844 11186.86328125 145.84127807617188 14469.6943359375 145.85862731933594 11706.2822265625 145.8624267578125 25925.0390625 145.86782836914062 8867.9404296875 145.87368774414062 13123.3056640625 145.87840270996094 21325.015625 145.8896942138672 15422.1767578125 145.8944854736328 25817.630859375 145.9000244140625 16178.9970703125 145.90525817871094 22609.62890625 145.9106903076172 24241.248046875 145.91566467285156 24748.830078125 145.92149353027344 20199.291015625 145.92649841308594 26666.716796875 145.93185424804688 28527.4453125 145.93736267089844 25548.76953125 145.94252014160156 31040.224609375 145.94786071777344 29706.203125 145.953369140625 29652.220703125 145.95848083496094 36996.703125 145.96408081054688 36191.29296875 145.96902465820312 43515.50390625 145.9747314453125 36894.5859375 145.9798126220703 49058.3046875 145.98521423339844 46646.53125 145.99066162109375 49485.86328125 145.99575805664062 65008.0390625 146.00135803222656 58766.91796875 146.006591796875 73044.921875 146.01170349121094 90106.171875 146.01754760742188 74952.453125 146.02239990234375 105162.921875 146.0281219482422 71992.5 146.0461883544922 13644684.0 146.06517028808594 100531.53125 146.0706787109375 78789.234375 146.07571411132812 100178.5 146.081298828125 73058.046875 146.0865936279297 66184.359375 146.0918426513672 67780.421875 146.0972442626953 54415.91796875 146.10252380371094 55090.4453125 146.1078643798828 49363.94921875 146.11341857910156 40330.6953125 146.11843872070312 46855.0078125 146.12405395507812 36514.40234375 146.12924194335938 37084.203125 146.1345672607422 34647.33203125 146.13992309570312 33309.85546875 146.14524841308594 31341.626953125 146.1507110595703 27838.7109375 146.1559295654297 27462.744140625 146.16680908203125 22245.814453125 146.1719512939453 27067.501953125 146.17750549316406 20081.7734375 146.18263244628906 23200.3671875 146.18800354003906 19686.302734375 146.1932830810547 25907.529296875 146.19883728027344 14125.09765625 146.20404052734375 18457.72265625 146.209228515625 20661.474609375 146.2201690673828 15216.349609375 146.2252655029297 20587.88671875 146.2313232421875 10520.8759765625 146.23587036132812 18501.197265625 146.2686004638672 9879.2724609375 146.2733154296875 16737.09375 146.55804443359375 13247.212890625 146.56703186035156 5481.02392578125 147.00430297851562 6182.314453125 147.0076904296875 6203.91796875 166.52162170410156 5181.25244140625 171.0414276123047 913864.0625 172.0253448486328 150356.125 173.59349060058594 6135.7060546875 189.0519561767578 407650.09375 191.08544921875 7408.5712890625 192.34881591796875 10988.353515625 198.5912628173828 9448.6298828125 199.35646057128906 12295.0625 END IONS BEGIN IONS TITLE=CCMSLIB00006677861 PEPMASS=379.111206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677861 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677861 SCANS=166 96.23755645751953 7109.1171875 96.25249481201172 5282.5419921875 96.26366424560547 23411.5703125 96.27461242675781 8299.546875 96.2920150756836 8219.5751953125 96.31856536865234 13469.4951171875 96.32833099365234 5244.33447265625 96.34838104248047 11775.4736328125 96.36076354980469 4977.8828125 96.36750793457031 5905.72216796875 96.3772964477539 6413.5576171875 96.40568542480469 5526.0478515625 96.48759460449219 5179.4638671875 102.05533599853516 10980.2783203125 107.71185302734375 5360.38818359375 111.10791015625 5074.28515625 116.20683288574219 4532.78125 128.0355987548828 740756.5 131.27134704589844 8577.5927734375 132.90426635742188 4374.47802734375 134.44435119628906 12488.0380859375 134.4770965576172 5746.99462890625 134.48703002929688 12317.892578125 134.53846740722656 10014.388671875 134.56439208984375 5260.51171875 134.56814575195312 4855.435546875 134.58447265625 7291.34326171875 146.0460662841797 1427536.625 150.64288330078125 5669.00439453125 163.0892333984375 4712.9091796875 166.53076171875 8106.38330078125 171.04136657714844 132336.109375 172.02520751953125 13629.5087890625 173.60800170898438 6509.41015625 188.81944274902344 6051.16162109375 188.82884216308594 6998.34814453125 188.85223388671875 7124.34765625 188.8684539794922 6744.3447265625 188.87661743164062 7233.2529296875 188.8844451904297 7543.5771484375 188.8934326171875 7139.92236328125 188.89981079101562 9222.955078125 188.91549682617188 9497.740234375 188.92308044433594 13218.8720703125 188.94659423828125 16129.0634765625 188.96279907226562 16432.935546875 188.9779510498047 24270.91015625 189.00282287597656 25117.83984375 189.0098114013672 31675.98046875 189.0185089111328 25807.1171875 189.02435302734375 25547.154296875 189.05172729492188 5396364.0 189.08798217773438 32541.974609375 189.0966339111328 25021.244140625 189.1044921875 21711.716796875 189.11221313476562 19690.73828125 189.11932373046875 21996.287109375 189.13499450683594 16230.2509765625 189.14398193359375 13321.9072265625 189.15090942382812 14317.328125 189.16650390625 13661.6298828125 189.17718505859375 9147.34765625 189.1822052001953 11719.0732421875 189.19776916503906 9983.921875 189.2131805419922 12109.0224609375 189.2294464111328 8863.5048828125 189.24510192871094 9408.2958984375 189.2593994140625 4894.27392578125 189.2684783935547 6775.216796875 190.6392059326172 6375.27978515625 192.36131286621094 9376.76171875 198.58572387695312 7540.6806640625 199.35630798339844 11816.7265625 200.82545471191406 11084.880859375 200.85968017578125 6492.32177734375 200.90200805664062 13720.2412109375 200.95347595214844 7158.87939453125 200.9904022216797 11831.107421875 201.03274536132812 5747.41796875 201.0734100341797 7810.986328125 205.59461975097656 7299.1337890625 244.01368713378906 5204.6103515625 244.78875732421875 4848.3134765625 260.20538330078125 9533.4970703125 271.2615966796875 15765.8505859375 273.6125793457031 8494.5458984375 276.6865234375 6694.96435546875 279.40289306640625 5763.54833984375 279.91070556640625 6598.63818359375 280.16558837890625 4625.11328125 283.8623352050781 16460.076171875 297.3004455566406 5062.67236328125 321.10418701171875 6193.2373046875 332.1083984375 11243.1044921875 339.8587646484375 11855.84765625 340.5884094238281 34093.55078125 354.29718017578125 19369.94921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677862 PEPMASS=401.093353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N-carbamyl-glutamine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N-carbamyl-glutamine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CC(=O)O)C(C(=O)O)NC(=O)N INCHI=InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 INCHIAUX=LCQLHJZYVOQKHU-VKHMYHEASA-N PUBMED=121396.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677862 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677862 SCANS=139 128.0352020263672 59138.26171875 131.2698516845703 8485.1259765625 134.37600708007812 6996.62060546875 134.3843536376953 8391.0703125 134.3959197998047 6745.80322265625 134.41517639160156 6486.3994140625 134.42669677734375 6783.3466796875 134.45884704589844 7141.18017578125 134.47352600097656 10663.025390625 134.53167724609375 8940.8056640625 136.42214965820312 4659.24462890625 141.3018798828125 5844.54248046875 146.04591369628906 115135.2265625 155.44664001464844 6071.7333984375 166.5256805419922 7921.07177734375 168.02781677246094 13687.0283203125 180.3553466796875 4625.95166015625 182.52828979492188 5084.0263671875 184.2188262939453 4659.6142578125 189.05174255371094 244082.1875 191.09490966796875 19319.89453125 191.1123046875 22455.734375 191.12440490722656 19988.603515625 192.3587188720703 7599.16748046875 198.58888244628906 9619.181640625 199.3567352294922 9783.255859375 200.72256469726562 8340.4658203125 200.74147033691406 11686.708984375 200.75807189941406 8770.8984375 200.77699279785156 8928.1025390625 200.80859375 8602.4345703125 200.8395233154297 12635.3544921875 200.859619140625 9692.271484375 200.8838653564453 7199.392578125 200.90635681152344 14783.4091796875 200.98866271972656 10419.2333984375 201.07412719726562 6778.43017578125 205.58822631835938 5605.0947265625 211.034423828125 22543.791015625 231.19898986816406 4741.67138671875 237.14678955078125 4348.04931640625 260.1972961425781 10143.1767578125 263.8692932128906 5551.9130859375 267.3830261230469 6374.21923828125 271.2559509277344 13931.7080078125 279.854736328125 9268.599609375 280.0827941894531 4815.61376953125 283.861572265625 14369.896484375 315.07958984375 7632.85693359375 331.9947204589844 9671.07421875 332.0429382324219 5822.86181640625 332.3069763183594 6384.25 339.8489685058594 11736.4091796875 340.07574462890625 45120.86328125 340.565673828125 34252.89453125 346.917724609375 6038.9912109375 348.9244384765625 6606.92578125 350.7991638183594 5191.0576171875 354.2936096191406 16209.7431640625 358.0867614746094 352221.40625 361.4351806640625 5130.140625 381.0352478027344 5413.47119140625 383.0821228027344 60192.66796875 384.0511169433594 15254.27734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677863 PEPMASS=273.124115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677863 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677863 SCANS=957 69.9865493774414 4833.00439453125 71.1593017578125 5109.001953125 71.89806365966797 10871.78125 71.90251159667969 19347.765625 71.91581726074219 14470.6025390625 71.92034149169922 29970.8359375 71.9285659790039 18938.029296875 71.93395233154297 9312.0673828125 71.9386978149414 8813.80859375 71.94996643066406 11105.0693359375 71.95635223388672 15149.923828125 71.9638442993164 11921.10546875 71.96996307373047 10266.3642578125 71.98114013671875 11694.5947265625 71.9884033203125 16008.1708984375 71.99579620361328 7378.13037109375 72.00606536865234 12191.4541015625 72.02377319335938 7056.53662109375 72.03118133544922 7113.06103515625 75.29492950439453 4873.75048828125 83.84709930419922 4730.6123046875 85.2500991821289 6449.71240234375 85.2576675415039 16992.724609375 86.90470123291016 6158.3037109375 95.7192153930664 7731.53955078125 95.7386245727539 10540.1240234375 95.74690246582031 19992.041015625 95.75941467285156 11932.041015625 95.78856658935547 8864.517578125 95.80074310302734 13030.1962890625 95.82360076904297 5269.13720703125 95.84465026855469 7099.435546875 95.8526611328125 8290.6669921875 95.87818145751953 7916.17578125 98.02501678466797 316308.5625 105.21676635742188 4860.005859375 110.60700988769531 4907.49853515625 116.03563690185547 20474.029296875 118.27252960205078 4809.95556640625 131.27127075195312 11674.291015625 133.7169952392578 10171.0966796875 133.72572326660156 9769.7900390625 133.763916015625 4897.62744140625 133.77110290527344 8834.31640625 133.7869415283203 5896.31396484375 133.79623413085938 5476.99658203125 133.80960083007812 8140.56884765625 133.8478240966797 7623.2724609375 133.8541717529297 7256.07080078125 144.06678771972656 227199.765625 151.7716064453125 6190.94091796875 155.806640625 4522.58544921875 166.3502197265625 7294.26171875 189.62051391601562 5126.28271484375 192.36093139648438 8262.130859375 198.5937957763672 10441.6083984375 199.35903930664062 11131.0400390625 199.7426300048828 16437.0546875 199.7776336669922 7319.77392578125 199.82586669921875 16153.12890625 199.85975646972656 6159.5146484375 199.8958740234375 9694.455078125 199.92483520507812 9212.6962890625 199.94244384765625 8922.6318359375 199.97377014160156 10443.7490234375 200.0082550048828 7334.306640625 204.6018524169922 4826.5947265625 204.67185974121094 5124.10107421875 205.35618591308594 5036.82568359375 213.49383544921875 4686.04833984375 214.3268585205078 6331.599609375 254.23973083496094 4865.4990234375 254.8494415283203 5336.20556640625 259.8902587890625 8861.7333984375 271.0057678222656 4949.85302734375 271.25970458984375 12277.3935546875 280.0876770019531 5157.78173828125 281.67681884765625 6550.65576171875 283.86273193359375 19812.87109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677864 PEPMASS=273.124359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677864 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677864 SCANS=947 67.53768920898438 5070.25244140625 70.0297622680664 6478.927734375 71.89834594726562 4531.67529296875 71.9057846069336 4285.4560546875 71.91087341308594 7218.6875 71.91580963134766 11442.9833984375 71.92398834228516 10233.748046875 71.92829895019531 15793.9375 71.93577575683594 18209.375 71.94304656982422 12143.578125 71.95035552978516 15264.1044921875 71.95442199707031 10940.3330078125 71.966064453125 11638.0517578125 71.97295379638672 12358.1025390625 71.97844696044922 7816.52099609375 71.9858169555664 16552.822265625 71.9963150024414 7241.7783203125 71.99959564208984 7631.5224609375 72.00423431396484 11269.435546875 72.01343536376953 8669.3486328125 72.02224731445312 10301.0224609375 72.03516387939453 7529.47021484375 72.03976440429688 8034.0556640625 80.1470718383789 4505.04833984375 85.2502212524414 16244.6611328125 91.56375122070312 4495.826171875 94.26221466064453 5076.97509765625 95.7375259399414 7822.2177734375 95.74362182617188 6946.203125 95.7550277709961 14093.3681640625 95.76153564453125 11535.853515625 95.76927947998047 14264.5390625 95.77973175048828 5804.49267578125 95.7843246459961 6283.67724609375 95.78932189941406 8593.19140625 95.79940032958984 6963.0390625 95.80553436279297 8453.58203125 95.81388092041016 11714.9248046875 95.82363891601562 9009.4990234375 95.84417724609375 9332.9267578125 95.84913635253906 7006.04345703125 95.87212371826172 9966.322265625 95.89958190917969 7397.12158203125 95.927490234375 5538.90966796875 97.9976806640625 6425.525390625 98.00025177001953 10640.978515625 98.00973510742188 10824.3828125 98.01185607910156 15190.7099609375 98.02500915527344 2201529.5 98.03572845458984 12530.408203125 98.03852081298828 14033.732421875 98.0412826538086 13815.0458984375 98.04467010498047 7772.88818359375 98.04716491699219 10983.412109375 100.46519470214844 5217.798828125 114.78533935546875 5315.5849609375 116.03556823730469 168445.328125 131.27200317382812 7012.86865234375 133.75186157226562 11253.41015625 133.77223205566406 8265.7822265625 133.79254150390625 6237.84130859375 133.80224609375 7051.7216796875 133.82852172851562 8624.9794921875 133.83950805664062 7736.9287109375 133.8756866455078 7666.0390625 133.9108123779297 7876.99560546875 133.92413330078125 6550.9267578125 139.4974822998047 5360.33251953125 144.0667266845703 1280674.0 156.97711181640625 5095.2421875 166.32948303222656 6179.669921875 170.79139709472656 5376.93408203125 176.92567443847656 5385.474609375 192.34661865234375 5108.98486328125 192.3600616455078 7526.0830078125 193.3384246826172 5414.5546875 198.5902557373047 9501.4873046875 199.35704040527344 14026.19921875 199.77845764160156 11167.1357421875 199.7905731201172 9411.384765625 199.81961059570312 9459.1806640625 199.87197875976562 14183.5615234375 199.90342712402344 6605.0380859375 199.93682861328125 12754.35546875 199.98846435546875 8050.802734375 200.015869140625 9738.134765625 200.09934997558594 8087.05224609375 200.13352966308594 5322.12109375 205.34454345703125 7885.93798828125 209.96279907226562 5521.953125 214.3214569091797 4903.216796875 227.08523559570312 5958.10498046875 240.28634643554688 5385.6728515625 245.51181030273438 5557.810546875 259.89044189453125 8896.7744140625 265.64569091796875 5143.61279296875 271.2607727050781 12252.85546875 278.6480712890625 6271.19921875 279.6953125 7021.6162109375 279.86090087890625 4833.32421875 280.8753356933594 5234.490234375 283.8624267578125 19133.376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677865 PEPMASS=273.124329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677865 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677865 SCANS=959 67.61052703857422 5692.3857421875 67.6275634765625 4381.720703125 68.72176361083984 5955.80419921875 71.92484283447266 8843.189453125 71.93421936035156 14421.3984375 71.93875122070312 6356.76171875 71.94255065917969 15264.3818359375 71.95227813720703 19300.431640625 71.96066284179688 15023.181640625 71.96458435058594 9791.0400390625 71.96755981445312 6768.33154296875 71.97151947021484 13152.279296875 71.98307037353516 13057.1083984375 71.99612426757812 10444.3095703125 72.00279235839844 6388.15625 72.00696563720703 9131.0166015625 72.01483917236328 10685.5419921875 72.0243148803711 11614.9853515625 72.03291320800781 13033.1416015625 72.04186248779297 8910.599609375 72.05101776123047 6793.02783203125 85.25008392333984 5113.22705078125 85.25403594970703 10154.7822265625 95.76786041259766 6791.5439453125 95.77359008789062 6730.09765625 95.77790832519531 7940.78955078125 95.78924560546875 14790.5537109375 95.80164337158203 12877.177734375 95.81270599365234 8691.7939453125 95.81919860839844 4437.21044921875 95.83284759521484 8728.560546875 95.83551025390625 8352.6474609375 95.86199188232422 7465.88037109375 95.87211608886719 7015.447265625 95.87865447998047 9122.5107421875 95.88497161865234 9081.921875 95.89813995361328 8684.0615234375 95.91280364990234 5610.6875 95.93936157226562 6241.35888671875 98.02503967285156 1468124.5 98.035400390625 7814.91845703125 102.72394561767578 7214.6728515625 104.019287109375 4910.62060546875 115.46195220947266 5686.95703125 116.03563690185547 113927.234375 118.72726440429688 4778.38134765625 131.27220153808594 8032.15087890625 133.77474975585938 8809.53125 133.78578186035156 6521.591796875 133.80592346191406 5349.28173828125 133.81504821777344 7977.88623046875 133.8287811279297 7273.96435546875 133.84266662597656 9045.5283203125 133.85232543945312 8491.568359375 133.87962341308594 9800.552734375 133.8938446044922 6870.12841796875 133.97100830078125 6703.521484375 144.06675720214844 861839.25 169.59205627441406 4752.47021484375 173.60853576660156 5268.8125 189.065185546875 4969.35107421875 198.5854034423828 8396.4560546875 199.35308837890625 9699.3359375 199.8072967529297 5999.90771484375 199.8316650390625 11457.9658203125 199.8505859375 7655.27734375 199.867919921875 8302.6474609375 199.91018676757812 12971.6064453125 200.00457763671875 11417.138671875 200.03143310546875 6477.07080078125 200.0889434814453 12359.353515625 200.11302185058594 6623.16748046875 200.16986083984375 7541.79150390625 203.5179443359375 5239.37109375 205.33677673339844 9072.19921875 214.37689208984375 4753.36083984375 223.90188598632812 5343.5166015625 241.0450897216797 5094.31640625 250.8194580078125 5095.85986328125 259.88287353515625 7066.57568359375 271.2607727050781 12185.923828125 274.1250305175781 5283.25048828125 277.8802490234375 6429.00537109375 279.3731384277344 5733.16748046875 279.98779296875 5287.10546875 283.8620910644531 13629.9677734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677866 PEPMASS=273.124542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677866 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677866 SCANS=1044 67.98855590820312 5499.0068359375 71.68878173828125 10418.5673828125 71.69338989257812 10341.5068359375 71.69831848144531 7928.45458984375 71.70697021484375 18244.77734375 71.71663665771484 10346.4482421875 71.72089385986328 12359.6103515625 71.72478485107422 14385.2744140625 71.73050689697266 17062.009765625 71.73704528808594 10883.45703125 71.7408447265625 7021.8662109375 71.74729919433594 12707.564453125 71.76559448242188 14187.80078125 71.78319549560547 10274.455078125 71.7931900024414 7627.99462890625 71.79740905761719 5011.5576171875 71.80088806152344 6435.33837890625 71.80350494384766 7037.45458984375 71.80754089355469 6736.74560546875 74.02507781982422 6597.572265625 81.98942565917969 4246.9833984375 84.66155242919922 4922.36279296875 85.18338012695312 17262.642578125 95.43927001953125 5714.73193359375 95.46319580078125 10295.453125 95.47515106201172 10679.390625 95.48797607421875 15547.6220703125 95.49667358398438 9672.794921875 95.50670623779297 7934.7119140625 95.51248168945312 7806.03271484375 95.52266693115234 12417.1494140625 95.53063201904297 5329.8427734375 95.55146026611328 9685.9306640625 95.55973815917969 4596.0126953125 95.57866668701172 6644.49462890625 95.58258819580078 7228.73486328125 95.60944366455078 6293.65625 95.66319274902344 5996.97705078125 97.99466705322266 12230.91015625 97.99729919433594 14382.5966796875 98.00360870361328 12728.1455078125 98.00609588623047 20888.953125 98.01229095458984 17100.021484375 98.01506805419922 22216.5546875 98.02509307861328 3252869.75 98.0360107421875 12119.0205078125 98.03837585449219 27088.619140625 98.04171752929688 12547.1025390625 98.04429626464844 17843.021484375 98.06209564208984 9927.6298828125 98.06481170654297 9975.2431640625 99.4592056274414 4918.0634765625 102.81390380859375 6557.40576171875 116.03569793701172 267784.875 116.05193328857422 6943.14501953125 121.86126708984375 4316.4619140625 121.86552429199219 4180.43994140625 131.38438415527344 9066.4755859375 133.3114776611328 6772.45751953125 133.32154846191406 7522.62060546875 133.3388671875 9485.2646484375 133.36328125 10784.208984375 133.38116455078125 8055.2138671875 133.3931427001953 8716.541015625 133.404052734375 5965.34716796875 133.42160034179688 8986.5244140625 133.4726104736328 7151.9775390625 137.66209411621094 5157.03759765625 144.03257751464844 12539.9462890625 144.03758239746094 11070.759765625 144.04237365722656 9426.7490234375 144.04811096191406 12292.9775390625 144.06683349609375 2080026.75 144.0843048095703 6445.794921875 144.08995056152344 12379.1455078125 144.0942840576172 8112.21630859375 144.10568237304688 10882.1923828125 144.1099395751953 6122.2109375 157.60220336914062 6245.3935546875 166.52041625976562 6371.9580078125 173.7556915283203 6187.04736328125 188.54298400878906 4886.06689453125 192.5263671875 11027.9384765625 198.462158203125 4694.2861328125 199.1825714111328 12018.2001953125 199.21800231933594 6654.84033203125 199.26312255859375 14578.248046875 199.2782745361328 7429.068359375 199.3232421875 13118.5341796875 199.40492248535156 15268.8447265625 199.44338989257812 9582.994140625 199.48602294921875 9616.208984375 201.35874938964844 4898.87548828125 205.58216857910156 10426.9072265625 227.0834197998047 13837.9482421875 260.1879577636719 10318.5390625 271.4926452636719 16533.072265625 278.5732727050781 6492.23193359375 279.85205078125 7914.4267578125 280.5020751953125 8077.11279296875 283.8641052246094 15504.2197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677867 PEPMASS=273.124664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677867 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677867 SCANS=1035 70.03005981445312 8282.9580078125 71.68220520019531 6876.482421875 71.68649291992188 9572.240234375 71.69125366210938 10207.5703125 71.6939468383789 6872.751953125 71.70048522949219 14899.5595703125 71.70445251464844 12089.6279296875 71.71050262451172 18454.76171875 71.71845245361328 19538.314453125 71.72261047363281 12341.7236328125 71.72566223144531 12497.5791015625 71.7301025390625 6484.396484375 71.73333740234375 6967.6025390625 71.73762512207031 12040.7978515625 71.74568176269531 11746.0751953125 71.7540054321289 5845.40869140625 71.75827026367188 13264.0947265625 71.76206970214844 10039.384765625 71.77694702148438 12268.50390625 71.78306579589844 7105.28857421875 71.795166015625 6943.1630859375 71.80081939697266 5610.97216796875 71.81314086914062 7275.408203125 74.02483367919922 9768.220703125 81.20396423339844 5277.89013671875 85.18760681152344 8815.4990234375 85.19241333007812 17337.078125 86.54301452636719 5563.81201171875 86.64452362060547 5077.71337890625 95.4305648803711 5403.77490234375 95.43878936767578 6549.89013671875 95.44474792480469 7471.728515625 95.4602279663086 11579.0595703125 95.4690933227539 13241.318359375 95.48003387451172 11857.6240234375 95.49097442626953 11008.7919921875 95.49636840820312 8129.75439453125 95.50765228271484 7699.6796875 95.52195739746094 6978.576171875 95.53465270996094 5912.95947265625 95.54338073730469 11418.50390625 95.56378173828125 5331.02587890625 95.57185363769531 10484.2880859375 95.59839630126953 4399.0966796875 95.65253448486328 3888.40380859375 95.65531921386719 4208.33935546875 98.00352478027344 9153.6279296875 98.00614929199219 13578.90625 98.00933074951172 12377.2568359375 98.01201629638672 17383.173828125 98.02507781982422 2392634.5 98.04458618164062 9307.90625 98.0472412109375 11755.341796875 102.71243286132812 5116.9375 116.03565216064453 192905.546875 116.0514907836914 8719.4541015625 117.23296356201172 4274.11572265625 131.25454711914062 7328.54443359375 133.3262481689453 8168.29736328125 133.33607482910156 9999.11328125 133.35211181640625 6443.6591796875 133.378662109375 10732.3359375 133.39422607421875 6166.349609375 133.41180419921875 10356.6982421875 133.4293975830078 5416.52880859375 133.45713806152344 8348.3408203125 137.6427001953125 5729.24658203125 143.4620819091797 5173.79443359375 143.84780883789062 5662.62158203125 143.8509521484375 5247.71337890625 144.03790283203125 8020.76416015625 144.0668182373047 1473742.875 147.3954315185547 4678.08251953125 149.6352996826172 4671.9716796875 173.5830535888672 7260.63671875 192.3362579345703 7778.18212890625 198.674560546875 8263.7216796875 199.11492919921875 6381.24462890625 199.16156005859375 13553.66796875 199.1979217529297 7685.5234375 199.238037109375 9904.5576171875 199.30123901367188 13606.7509765625 199.36546325683594 8298.92578125 199.38394165039062 9030.8193359375 199.41555786132812 5374.81201171875 199.45860290527344 12126.1767578125 200.0743408203125 5671.12158203125 205.60580444335938 9300.9443359375 207.59213256835938 6576.20458984375 214.30087280273438 5729.45556640625 227.08255004882812 11517.27734375 236.6607208251953 5160.6611328125 260.21661376953125 7986.3876953125 271.2266845703125 16843.1796875 273.6103820800781 8443.5712890625 280.2450256347656 5400.62451171875 283.8628845214844 16265.0859375 284.05902099609375 6528.3984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677868 PEPMASS=273.124817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_ethyl_ester_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan_ethyl_ester [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C INCHI=InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=KQGQONPKSKUHHT-AWEZNQCLSA-N PUBMED=2724382.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677868 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677868 SCANS=1026 70.60043334960938 5062.63134765625 70.64319610595703 5857.40625 71.40503692626953 4918.263671875 71.63536834716797 6424.970703125 71.65320587158203 12095.296875 71.661376953125 5030.61181640625 71.6637191772461 9229.615234375 71.67176818847656 28199.98828125 71.6762924194336 7116.22265625 71.68064880371094 16121.2685546875 71.68482208251953 10961.056640625 71.68931579589844 10944.1181640625 71.6944580078125 10919.2666015625 71.6981430053711 7935.14453125 71.70250701904297 11521.470703125 71.70645141601562 11632.0185546875 71.71161651611328 7990.849609375 71.7167739868164 6918.8408203125 71.71985626220703 8682.8056640625 71.72882843017578 9514.9609375 71.73661804199219 10068.8564453125 71.7452621459961 9946.265625 71.75395202636719 10122.0947265625 71.76278686523438 7224.23291015625 71.77128601074219 6059.39697265625 71.8077163696289 5593.69189453125 72.39218139648438 5802.63232421875 74.02500915527344 8551.91015625 80.37501525878906 5410.6826171875 85.19622802734375 16279.2265625 85.20553588867188 6794.6728515625 85.2095947265625 6123.09912109375 88.30635070800781 6460.5859375 95.3867416381836 4778.10986328125 95.39091491699219 5024.35888671875 95.4034652709961 6491.5693359375 95.41483306884766 13894.177734375 95.42194366455078 6924.98486328125 95.4287109375 6861.8466796875 95.43537139892578 12131.3798828125 95.44258117675781 8981.404296875 95.45025634765625 9422.3115234375 95.45568084716797 9065.0322265625 95.46353912353516 9886.6220703125 95.47652435302734 8875.591796875 95.50232696533203 5889.2705078125 95.51476287841797 9694.373046875 95.5263442993164 6790.88623046875 95.54180908203125 8651.314453125 95.56818389892578 5954.29931640625 97.55464935302734 4569.8037109375 97.986328125 5451.8486328125 97.98856353759766 12615.294921875 98.00044250488281 13592.6015625 98.00331115722656 16235.65625 98.00633239746094 17693.6875 98.00919342041016 25518.89453125 98.01233673095703 17056.388671875 98.01490020751953 23957.337890625 98.02507781982422 3448221.0 98.03594207763672 17839.42578125 98.03838348388672 29430.716796875 98.04154205322266 16589.466796875 98.04424285888672 20368.32421875 98.0475082397461 13333.087890625 98.05012512207031 17439.255859375 105.54376983642578 4229.82373046875 105.54859161376953 4351.275390625 116.03567504882812 276000.40625 116.05191802978516 7454.2294921875 122.14689636230469 4565.18896484375 131.23312377929688 6064.10888671875 133.21279907226562 5054.76953125 133.26589965820312 13074.6474609375 133.31092834472656 10841.076171875 133.337890625 7801.27197265625 133.35662841796875 6877.47509765625 133.37423706054688 7969.80224609375 133.4068145751953 5930.32177734375 133.42018127441406 7264.33203125 133.46359252929688 5545.6298828125 144.03778076171875 11395.349609375 144.0423583984375 10686.8251953125 144.06683349609375 2111744.5 144.08485412597656 13123.8408203125 144.08953857421875 11030.9716796875 144.0946044921875 9133.791015625 161.5390625 4986.28369140625 185.64306640625 5078.224609375 192.30770874023438 8660.4755859375 198.69000244140625 10910.96484375 199.06561279296875 10588.263671875 199.0968017578125 7747.7783203125 199.12484741210938 10740.3935546875 199.1558380126953 10106.0302734375 199.18467712402344 10954.1884765625 199.22874450683594 9348.017578125 199.31484985351562 8459.0302734375 199.4741973876953 14092.11328125 205.6295166015625 6202.05224609375 227.08377075195312 14476.52734375 230.0361328125 4884.39501953125 271.18023681640625 15060.8154296875 271.55841064453125 6862.341796875 278.7474670410156 6532.5439453125 283.8617248535156 20021.4375 END IONS BEGIN IONS TITLE=CCMSLIB00006677869 PEPMASS=245.093033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677869 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677869 SCANS=764 55.651084899902344 17221.083984375 55.657588958740234 22926.23046875 55.660701751708984 27893.330078125 55.66728591918945 85943.53125 55.66908645629883 67855.53125 55.67267990112305 25941.669921875 55.67485809326172 40332.72265625 55.679447174072266 105763.359375 55.683189392089844 33705.71484375 55.687767028808594 108198.6484375 55.69087600708008 46194.63671875 55.695011138916016 74322.15625 55.697837829589844 55689.35546875 55.70069885253906 30305.427734375 55.705142974853516 48877.30859375 55.70808410644531 58444.7421875 55.7108039855957 59666.42578125 55.715579986572266 49197.63671875 55.71931838989258 28605.232421875 55.72356033325195 69755.0234375 55.727516174316406 30645.60546875 55.72890090942383 36146.953125 55.731876373291016 22109.748046875 55.73601531982422 50666.0703125 55.73855209350586 31774.71484375 55.74528121948242 28920.154296875 55.74866485595703 48580.3125 55.75741958618164 27963.849609375 55.760406494140625 34971.94921875 55.77256774902344 33819.08203125 55.78654098510742 23934.392578125 67.95779418945312 14929.111328125 69.03951263427734 16499.84765625 70.03008270263672 337229.0 71.4988784790039 42170.40234375 71.50241088867188 24301.169921875 71.50647735595703 22455.7421875 71.51542663574219 80178.4609375 71.52071380615234 30543.560546875 71.52497863769531 50587.02734375 71.53221893310547 44814.16796875 71.53607940673828 42551.296875 71.53968048095703 24412.875 71.55140686035156 50058.12109375 71.55877685546875 31829.02734375 71.56421661376953 39919.52734375 71.57123565673828 26129.125 71.57766723632812 25980.228515625 71.58194732666016 31111.4921875 71.58590698242188 15357.435546875 71.59129333496094 31558.806640625 71.59883880615234 30316.390625 71.60875701904297 30179.826171875 71.61338806152344 26173.72265625 71.62644958496094 28837.58203125 72.04576110839844 85056.7109375 74.02494049072266 2526010.0 76.30146026611328 13698.8876953125 85.24528503417969 18489.087890625 85.25173950195312 39798.3828125 85.26652526855469 17329.29296875 85.37049865722656 14180.552734375 95.18199920654297 17958.359375 95.18548583984375 25631.849609375 95.20723724365234 49424.32421875 95.213134765625 44659.0234375 95.22676849365234 39758.53515625 95.24365234375 30508.947265625 95.25477600097656 18556.95703125 95.2619400024414 32929.9921875 95.28096008300781 34304.28125 95.29202270507812 20987.537109375 95.29663848876953 19403.546875 95.30809020996094 29050.646484375 95.32241821289062 23813.37890625 95.33538818359375 25437.296875 95.35028076171875 19043.470703125 95.36737823486328 15225.40625 98.02488708496094 520054.34375 103.81661224365234 18748.751953125 115.6103744506836 16586.20703125 116.03539276123047 1493509.5 116.05064392089844 552194.25 118.25463104248047 14927.3154296875 130.06614685058594 56989.22265625 132.9716339111328 46147.90234375 132.98016357421875 26289.537109375 133.01327514648438 24086.21875 133.0196990966797 19054.310546875 133.0386505126953 33760.93359375 133.060302734375 17093.662109375 133.0873565673828 23033.23046875 133.1339874267578 19374.416015625 133.17884826660156 22042.96484375 139.73348999023438 15696.544921875 142.06625366210938 101285.9375 148.69097900390625 17193.38671875 157.22471618652344 16590.404296875 159.09254455566406 166917.65625 175.38746643066406 13041.7724609375 183.09242248535156 96679.25 186.0558624267578 220772.421875 192.32672119140625 18182.33203125 198.6125030517578 30460.4140625 198.631591796875 42204.09765625 198.66934204101562 27004.05078125 198.6898193359375 34872.87890625 198.7100830078125 35989.3359375 198.73683166503906 42328.05078125 198.75418090820312 28420.7421875 198.77322387695312 19586.056640625 198.793701171875 30153.162109375 198.8294219970703 36282.46875 198.85911560058594 28235.70703125 198.8896026611328 24636.642578125 198.99124145507812 22060.162109375 199.08815002441406 42173.6171875 199.5214385986328 42088.5859375 201.10345458984375 1458985.375 202.40042114257812 13482.515625 202.40711975097656 20844.876953125 202.4520263671875 16326.4150390625 202.46014404296875 14989.9482421875 202.468017578125 18184.396484375 202.52886962890625 27811.689453125 202.5402374267578 16299.5419921875 202.5478057861328 18600.412109375 202.5550079345703 24626.884765625 202.57241821289062 23516.658203125 202.58226013183594 23906.88671875 202.5899200439453 26456.986328125 202.60110473632812 18717.3984375 202.6090850830078 22299.044921875 202.616455078125 25994.197265625 202.62496948242188 28239.435546875 202.6417236328125 33997.20703125 202.65902709960938 42480.53125 202.67857360839844 28811.34765625 202.6857147216797 36535.0 202.697021484375 25473.677734375 202.70352172851562 31451.02734375 202.7203369140625 47372.4921875 202.73789978027344 39351.46875 202.7476043701172 35159.1328125 202.7639923095703 54334.7578125 202.78164672851562 49747.1328125 202.8001251220703 40486.12109375 202.8099822998047 41363.3671875 202.8170928955078 53302.08203125 202.83384704589844 69118.6328125 202.8509979248047 78598.8125 202.86936950683594 64605.8125 202.87802124023438 74107.5703125 202.89576721191406 68357.359375 202.90487670898438 72991.0 202.91368103027344 74809.671875 202.92312622070312 77950.59375 202.9306640625 88241.2421875 202.94053649902344 84127.890625 202.9567108154297 117666.6015625 202.9665069580078 108474.2578125 202.97467041015625 121121.4140625 202.991455078125 174306.921875 203.00311279296875 136480.78125 203.00990295410156 169518.953125 203.01902770996094 196600.875 203.0269317626953 218695.84375 203.0362548828125 216989.03125 203.0517120361328 274061.3125 203.0822296142578 43118728.0 203.1223602294922 253733.640625 203.13172912597656 236261.921875 203.14056396484375 207006.921875 203.149658203125 169199.8125 203.15867614746094 153415.015625 203.1662139892578 185620.0625 203.18362426757812 133701.78125 203.1934051513672 112930.609375 203.20156860351562 116580.265625 203.21218872070312 84341.921875 203.21925354003906 89732.1015625 203.22802734375 88298.5859375 203.2376251220703 76202.5625 203.24539184570312 83452.1953125 203.25442504882812 74403.078125 203.27157592773438 67050.7421875 203.2807159423828 65203.3984375 203.2895050048828 62999.6875 203.29844665527344 57156.4140625 203.30686950683594 55809.66015625 203.32357788085938 58740.21875 203.3343963623047 47134.16796875 203.3416290283203 53738.83984375 203.359130859375 50628.53125 203.3684844970703 43520.89453125 203.37765502929688 37143.12890625 203.38809204101562 34657.69921875 203.3941650390625 43732.1796875 203.40435791015625 33689.14453125 203.41273498535156 35884.21484375 203.42039489746094 44095.203125 203.43731689453125 36861.015625 203.44700622558594 36495.03125 203.4576873779297 26201.759765625 203.4659423828125 28873.7578125 203.47300720214844 36877.578125 203.49014282226562 36137.53515625 203.5008087158203 28894.12109375 203.50897216796875 26540.548828125 203.51766967773438 25245.42578125 203.53431701660156 33167.42578125 203.5519561767578 28055.669921875 203.56942749023438 27549.9140625 203.5789337158203 23242.208984375 203.60458374023438 31734.248046875 203.62147521972656 25188.556640625 203.63137817382812 24217.244140625 203.64161682128906 16096.0205078125 203.6492156982422 18160.7734375 203.6595916748047 15706.27734375 203.66653442382812 18124.537109375 203.67617797851562 17644.54296875 203.68411254882812 19586.1640625 203.69410705566406 18901.76171875 203.7016143798828 17850.728515625 203.75218200683594 13854.22265625 203.7628936767578 22404.634765625 203.92135620117188 42167.02734375 204.0870361328125 56670.00390625 250.12379455566406 23587.515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677870 PEPMASS=491.193268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677870 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677870 SCANS=767 131.24855041503906 16457.7578125 132.9860382080078 25972.1015625 132.99465942382812 14380.3544921875 133.02764892578125 26519.505859375 133.07177734375 12960.2685546875 133.08444213867188 18226.677734375 133.10194396972656 11598.716796875 133.1063232421875 11179.5693359375 133.12908935546875 14909.9638671875 141.28700256347656 18563.763671875 142.06591796875 18730.8671875 146.9147186279297 10284.9814453125 156.89073181152344 12288.7060546875 157.43865966796875 12102.7861328125 159.09255981445312 89158.28125 166.47181701660156 15145.755859375 173.57530212402344 14005.8037109375 186.05389404296875 14449.87109375 192.32725524902344 21465.615234375 193.50692749023438 12344.6005859375 198.65638732910156 29050.388671875 198.693115234375 27098.76171875 198.7158203125 26373.927734375 198.75096130371094 13834.900390625 198.77024841308594 17982.830078125 198.8144073486328 25556.689453125 198.8536376953125 15890.6044921875 198.89675903320312 20965.66015625 198.98394775390625 11625.2099609375 199.0641632080078 14303.5341796875 199.52288818359375 23370.09375 201.10296630859375 75544.9609375 203.08230590820312 2323617.75 204.08587646484375 378201.875 240.09449768066406 15929.9052734375 244.08238220214844 10999.0224609375 244.6128692626953 14488.7646484375 244.62615966796875 13650.2578125 244.64511108398438 11548.0029296875 244.6595458984375 16687.83203125 244.681396484375 19706.947265625 244.696533203125 13652.0498046875 244.7168426513672 18165.6015625 244.73031616210938 17605.1953125 244.74989318847656 21530.20703125 244.76394653320312 24293.86328125 244.7810516357422 17374.6875 244.79754638671875 27323.15625 244.82022094726562 30772.625 244.84446716308594 36843.79296875 244.86705017089844 32919.578125 244.88970947265625 36775.49609375 244.9123992919922 39672.1171875 244.92633056640625 46668.30859375 244.96128845214844 55560.09765625 244.98568725585938 59645.91796875 244.99789428710938 64021.4140625 245.0175323486328 86866.1875 245.03929138183594 86257.484375 245.04953002929688 94852.84375 245.09271240234375 18588104.0 245.143798828125 97366.1484375 245.17771911621094 76342.2734375 245.1987762451172 58590.9453125 245.213623046875 61359.33984375 245.2351837158203 44440.6640625 245.269775390625 35913.73046875 245.2816162109375 33197.9375 245.3064727783203 36054.39453125 245.3304901123047 34328.5390625 245.3485107421875 20173.216796875 245.36402893066406 26360.7890625 245.38629150390625 18983.697265625 245.3956756591797 17688.873046875 245.41127014160156 21993.00390625 245.4335479736328 17359.220703125 245.45639038085938 15266.6669921875 245.46937561035156 24423.658203125 245.4913330078125 16264.18359375 245.4993896484375 11911.859375 245.53814697265625 14727.83984375 246.06997680664062 18142.255859375 246.0961151123047 3478288.5 260.1123352050781 22971.435546875 271.2108154296875 30633.845703125 271.28411865234375 11898.07421875 283.86480712890625 29808.5078125 328.5151062011719 12417.369140625 328.70062255859375 13901.416015625 339.7416076660156 30879.720703125 340.912841796875 12279.080078125 340.99884033203125 73260.6796875 354.2378845214844 35489.06640625 462.4167785644531 16107.109375 482.1548767089844 23444.22265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677871 PEPMASS=513.1745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677871 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677871 SCANS=771 132.99757385253906 9470.5458984375 133.0264129638672 9035.287109375 133.04029846191406 6968.78857421875 133.05319213867188 8198.7802734375 133.06243896484375 9785.978515625 133.08653259277344 8352.638671875 133.09625244140625 10002.1044921875 133.1123504638672 6305.345703125 137.5861053466797 6169.85107421875 161.16297912597656 5167.13818359375 166.47959899902344 9812.91015625 178.09861755371094 4755.205078125 187.0831298828125 6002.6171875 189.72872924804688 4950.2451171875 192.2992706298828 6293.1298828125 194.3148956298828 4374.0595703125 198.6654815673828 7271.2763671875 198.7068634033203 7517.5234375 198.73912048339844 21331.681640625 198.79806518554688 7277.59814453125 198.8114471435547 7429.9482421875 198.83175659179688 9925.16796875 198.86500549316406 9981.1650390625 198.9211883544922 8551.443359375 198.9317169189453 8215.7958984375 198.9463653564453 9945.6884765625 198.98190307617188 6731.3037109375 199.0270538330078 5861.921875 199.52366638183594 11639.6806640625 203.0821075439453 60094.4296875 205.30218505859375 5218.99365234375 205.5308380126953 6860.57763671875 240.21438598632812 6756.86669921875 245.0924072265625 301028.46875 258.26373291015625 5302.41015625 260.1249084472656 7773.7587890625 267.07440185546875 49959.546875 271.17645263671875 13837.935546875 283.8620300292969 13816.77734375 328.3834533691406 5535.90185546875 328.5091247558594 6411.57666015625 337.8998107910156 4806.7958984375 339.754150390625 10399.615234375 340.9437561035156 6883.48193359375 340.99041748046875 35254.390625 341.1025085449219 6242.1650390625 354.1889343261719 14180.6279296875 370.3176574707031 6175.935546875 375.8724060058594 5234.0 410.771728515625 7536.09521484375 438.1849365234375 5884.16455078125 482.09222412109375 12676.2080078125 504.5807189941406 5576.337890625 520.7094116210938 6009.4345703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677872 PEPMASS=245.092606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677872 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677872 SCANS=809 55.68225860595703 8213.787109375 55.69133377075195 16852.89453125 55.69382095336914 20905.474609375 55.696922302246094 13091.0146484375 55.70262908935547 23040.103515625 55.704864501953125 26627.568359375 55.7108039855957 21777.4140625 55.71381759643555 20760.263671875 55.717533111572266 11553.591796875 55.72125244140625 14271.55859375 55.7234992980957 22361.59765625 55.726280212402344 27945.55859375 55.72830581665039 32222.349609375 55.73320770263672 11155.4443359375 55.73653030395508 14202.1455078125 55.73893737792969 6442.1181640625 55.74384307861328 21174.33203125 55.74814224243164 10692.4267578125 55.750736236572266 12769.041015625 55.75786209106445 16711.0 55.769920349121094 24266.68359375 55.781978607177734 18040.685546875 55.79427719116211 14234.623046875 55.806480407714844 11651.625 55.81828689575195 7009.03662109375 55.831214904785156 6071.30712890625 69.87449645996094 4383.728515625 71.52857208251953 8949.990234375 71.53324127197266 11650.1748046875 71.5416488647461 6061.6337890625 71.54585266113281 16504.80859375 71.55387115478516 12534.888671875 71.55904388427734 8639.7470703125 71.56455993652344 6880.21728515625 71.57208251953125 22587.61328125 71.57596588134766 18148.009765625 71.57975006103516 7533.39208984375 71.58438110351562 9503.626953125 71.59163665771484 13309.7412109375 71.59698486328125 5444.84716796875 71.60292053222656 7497.95556640625 71.6083984375 11792.099609375 71.62255096435547 11186.951171875 71.62860870361328 7784.41162109375 71.63489532470703 8251.203125 71.63982391357422 11253.1181640625 71.65201568603516 6694.1259765625 71.6575698852539 11392.0439453125 71.67220306396484 5587.0673828125 71.67456817626953 4545.61962890625 71.69319915771484 5209.96923828125 73.17747497558594 4488.20458984375 74.02476501464844 15783.5341796875 85.24861907958984 15470.1337890625 95.23377990722656 7632.8681640625 95.24043273925781 6789.73681640625 95.25226593017578 11024.0869140625 95.25801849365234 8355.453125 95.2718276977539 5534.15673828125 95.27909088134766 9467.349609375 95.28601837158203 13477.330078125 95.30302429199219 10591.6005859375 95.3148422241211 12519.7099609375 95.34066009521484 9028.939453125 95.35538482666016 8276.3837890625 95.36483764648438 9695.41015625 95.38157653808594 6626.6591796875 95.39311218261719 6167.06787109375 116.03545379638672 6977.6884765625 124.7393798828125 4816.52197265625 130.42784118652344 5589.10546875 131.24874877929688 7291.3046875 133.03842163085938 7973.759765625 133.06935119628906 11426.4482421875 133.0809326171875 8118.0947265625 133.1060333251953 6645.53564453125 133.12586975097656 8138.029296875 133.18455505371094 8017.16064453125 133.1951446533203 5194.02392578125 134.2091827392578 5280.3017578125 136.3519287109375 5029.41748046875 137.58546447753906 5803.98388671875 141.6916046142578 5499.92822265625 152.91456604003906 5360.14306640625 157.44161987304688 4862.61865234375 160.75372314453125 5060.18994140625 166.47828674316406 6013.0166015625 192.33074951171875 9506.0478515625 198.6862030029297 8156.76171875 198.70700073242188 7231.76171875 198.7330780029297 18780.205078125 198.7485809326172 6772.42578125 198.76889038085938 13704.9375 198.77801513671875 13374.16796875 198.79852294921875 4856.85205078125 198.8268280029297 5294.66357421875 198.85191345214844 8124.85498046875 198.89608764648438 12416.60546875 198.97669982910156 11098.7333984375 199.0244598388672 5033.0732421875 199.5248260498047 11640.8935546875 201.10305786132812 12447.3115234375 203.08216857910156 274993.75 205.5292510986328 7004.576171875 240.99951171875 5460.6416015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677873 PEPMASS=491.193268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677873 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677873 SCANS=752 127.97276306152344 12074.5185546875 130.94664001464844 11857.2236328125 132.9906768798828 17580.107421875 132.9998779296875 11925.759765625 133.01412963867188 22688.818359375 133.03453063964844 25366.548828125 133.0652618408203 22269.400390625 133.09109497070312 12566.359375 133.099853515625 19612.478515625 133.12571716308594 19829.400390625 133.14720153808594 15811.509765625 137.56512451171875 13600.359375 159.09274291992188 87704.625 160.0962371826172 15900.4990234375 160.7969970703125 10911.8134765625 166.47523498535156 17979.154296875 186.05679321289062 25548.38671875 192.30604553222656 13952.4052734375 198.65408325195312 23406.607421875 198.6759490966797 20702.88671875 198.69813537597656 20462.80078125 198.73133850097656 44000.8984375 198.77056884765625 20680.255859375 198.7991485595703 13525.083984375 198.83847045898438 24456.6953125 198.8838348388672 18922.353515625 198.9161376953125 24051.091796875 198.96685791015625 16727.59375 199.00277709960938 21138.84375 199.07601928710938 16214.939453125 199.52435302734375 27620.478515625 201.1029052734375 72779.609375 203.08238220214844 2344138.0 204.08578491210938 398332.09375 205.5248260498047 19763.63671875 214.2674560546875 15874.646484375 242.735595703125 12997.7763671875 243.03810119628906 13984.9619140625 244.58819580078125 12962.9453125 244.6029815673828 14962.6474609375 244.614501953125 15516.6650390625 244.64675903320312 14241.1005859375 244.66000366210938 18635.455078125 244.70465087890625 21936.01953125 244.71826171875 20974.455078125 244.73793029785156 15500.26171875 244.7523193359375 25385.20703125 244.76988220214844 14892.0458984375 244.7853240966797 23133.626953125 244.8105010986328 25129.990234375 244.83511352539062 23273.64453125 244.84693908691406 24188.548828125 244.86936950683594 28480.134765625 244.8815155029297 31291.7734375 244.8920135498047 34955.93359375 244.91302490234375 37675.5859375 244.9268035888672 44482.90234375 244.9434814453125 38214.77734375 244.96018981933594 68172.234375 244.9837646484375 67953.40625 245.00900268554688 71937.4140625 245.04183959960938 102049.390625 245.09274291992188 18468932.0 245.13450622558594 112183.84375 245.15415954589844 91223.140625 245.16751098632812 85777.3984375 245.1901092529297 69136.4296875 245.21383666992188 57887.66796875 245.2366943359375 49066.671875 245.26019287109375 42868.1953125 245.2816162109375 32980.8203125 245.29522705078125 33023.015625 245.31814575195312 32811.484375 245.34014892578125 22825.859375 245.36105346679688 23516.806640625 245.37376403808594 20297.798828125 245.38621520996094 22819.416015625 245.41200256347656 22175.283203125 245.43389892578125 24566.052734375 245.45748901367188 21605.19921875 245.4915771484375 16773.857421875 245.50619506835938 15423.7099609375 245.5968475341797 14543.4267578125 246.09616088867188 3458158.25 246.13638305664062 32639.978515625 246.20863342285156 16165.767578125 246.217529296875 21769.73046875 260.11663818359375 17558.3359375 271.1793212890625 32045.5 273.6107482910156 24250.07421875 277.5547180175781 13119.54296875 278.06591796875 12941.92578125 283.8641662597656 36359.28125 328.48065185546875 17400.396484375 328.5708312988281 19098.533203125 328.703857421875 14925.861328125 339.7457580566406 29189.66796875 340.9933166503906 84280.34375 348.9563903808594 18367.802734375 354.2036437988281 28594.205078125 384.5880126953125 15882.1435546875 462.4249267578125 19050.107421875 482.101318359375 25729.685546875 END IONS BEGIN IONS TITLE=CCMSLIB00006677874 PEPMASS=513.1745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677874 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677874 SCANS=756 131.2499237060547 7417.4228515625 133.0325469970703 5061.12890625 133.04551696777344 13244.349609375 133.0553741455078 5344.5244140625 133.06301879882812 8161.68212890625 133.08438110351562 6089.685546875 133.09298706054688 10765.755859375 133.10458374023438 6804.05908203125 133.1215057373047 5773.70751953125 133.1400146484375 8648.611328125 133.15264892578125 5174.53173828125 133.18629455566406 8856.8916015625 133.19854736328125 5299.96240234375 137.58241271972656 6714.9853515625 151.864990234375 5496.03759765625 164.5409698486328 4454.86767578125 166.50770568847656 5619.92919921875 192.33221435546875 8704.2529296875 198.6903839111328 7154.2412109375 198.72219848632812 6483.27294921875 198.7274169921875 7005.05419921875 198.80897521972656 12161.6669921875 198.8563232421875 5758.1376953125 198.87315368652344 9589.615234375 198.90184020996094 16712.6171875 198.9268035888672 6811.55712890625 198.962646484375 6013.072265625 198.98443603515625 10194.59765625 199.5259552001953 14393.037109375 203.08221435546875 69588.625 205.50340270996094 5281.7705078125 205.52706909179688 9423.3916015625 233.5874481201172 5474.2412109375 245.09254455566406 337314.25 251.6331787109375 4889.45654296875 260.1195068359375 8716.763671875 267.0747375488281 60984.03515625 270.5245361328125 5654.4716796875 271.2142028808594 14934.2861328125 273.6084289550781 5661.9033203125 278.18585205078125 5697.15966796875 280.32110595703125 6677.36669921875 283.8633728027344 13379.6728515625 301.4263000488281 4719.73828125 328.483642578125 7440.642578125 328.6478271484375 5600.10400390625 339.7483215332031 10200.9716796875 340.9950256347656 31639.1953125 354.24664306640625 14646.181640625 354.29205322265625 4840.83544921875 388.7861328125 4760.4072265625 474.96435546875 10318.017578125 482.16259765625 13577.2587890625 489.16729736328125 5422.16748046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677875 PEPMASS=245.092651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677875 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677875 SCANS=793 55.64441680908203 8351.576171875 55.64722442626953 8682.69140625 55.65113830566406 9507.4599609375 55.65287399291992 10739.169921875 55.65618896484375 24950.501953125 55.660953521728516 17021.662109375 55.66468048095703 22942.55859375 55.6697883605957 28802.08984375 55.673221588134766 16124.7763671875 55.677242279052734 29357.826171875 55.68130874633789 17177.65625 55.68391418457031 16271.4228515625 55.68797302246094 16435.46484375 55.690982818603516 16638.03125 55.69450378417969 22649.15234375 55.6973876953125 13823.3349609375 55.70014572143555 20102.3828125 55.703372955322266 11078.9501953125 55.70854187011719 7402.6328125 55.712276458740234 12757.44921875 55.71569061279297 6931.71240234375 55.71880340576172 15050.4833984375 55.72148513793945 13939.42578125 55.72502899169922 10426.572265625 55.72818374633789 7506.75244140625 55.73085021972656 17665.75390625 55.733760833740234 16156.84375 55.737335205078125 8061.96044921875 55.73992156982422 4635.8046875 55.743011474609375 11664.69140625 55.745697021484375 13860.88671875 55.754966735839844 10378.7978515625 55.75791931152344 7629.994140625 55.76707077026367 9034.19921875 55.77896499633789 6011.90966796875 61.68417739868164 4937.37939453125 62.39155578613281 5026.033203125 62.94619369506836 5697.30322265625 67.21916198730469 6019.0322265625 70.96529388427734 5353.7509765625 71.47367095947266 5587.26611328125 71.4784927368164 5799.55126953125 71.4815673828125 8916.625 71.48551940917969 11491.3681640625 71.49266815185547 11252.6875 71.50159454345703 22047.58203125 71.50820922851562 7295.65283203125 71.5118408203125 18985.599609375 71.51859283447266 11911.384765625 71.52156066894531 10195.3818359375 71.53186798095703 19155.421875 71.53771209716797 14506.5947265625 71.54983520507812 10086.671875 71.55484771728516 10174.4169921875 71.5585708618164 6650.482421875 71.5638427734375 5174.13720703125 71.56897735595703 8333.876953125 71.57262420654297 16544.921875 71.586669921875 7947.587890625 71.59039306640625 11444.5361328125 71.60438537597656 7825.3251953125 71.60678100585938 6526.5771484375 74.02476501464844 27189.603515625 75.78518676757812 4809.30810546875 79.15013885498047 4272.75634765625 82.71296691894531 5404.9560546875 85.2437515258789 5361.17529296875 85.24888610839844 17566.078125 85.25557708740234 6332.4599609375 95.16321563720703 6657.26708984375 95.17283630371094 7351.23388671875 95.1891098022461 16627.8203125 95.1977767944336 10193.9150390625 95.20271301269531 5662.421875 95.21021270751953 8112.02587890625 95.21544647216797 7925.04296875 95.21927642822266 7599.9775390625 95.235107421875 14294.05078125 95.24310302734375 5711.15771484375 95.2646484375 8602.4345703125 95.26972961425781 5355.775390625 95.27539825439453 6733.498046875 95.2917709350586 10139.361328125 95.296875 9171.4052734375 95.31861877441406 6747.44140625 109.9367446899414 4438.60009765625 116.03528594970703 17602.0 131.26986694335938 5228.07470703125 132.89865112304688 4300.4189453125 132.90402221679688 4191.54443359375 132.9378204345703 7126.4189453125 132.95323181152344 9789.240234375 132.97157287597656 9520.583984375 132.981201171875 8441.052734375 132.99154663085938 6302.2587890625 132.99929809570312 7290.2880859375 133.01210021972656 6054.0654296875 133.03466796875 6370.33544921875 133.0630340576172 7021.78662109375 133.07931518554688 6474.248046875 133.1084442138672 6997.46728515625 137.59071350097656 6870.65673828125 138.53054809570312 4685.404296875 141.3152618408203 4986.91552734375 157.466552734375 7038.9990234375 162.4929656982422 4444.501953125 166.4844207763672 7766.75732421875 170.99021911621094 5975.5419921875 192.35914611816406 9945.443359375 198.58047485351562 11225.720703125 198.60585021972656 4887.9345703125 198.62411499023438 8125.91259765625 198.63668823242188 7644.97900390625 198.6578369140625 12957.1064453125 198.66810607910156 11686.244140625 198.7161102294922 7228.46875 198.74258422851562 10707.17578125 198.76370239257812 8662.173828125 198.78897094726562 7593.029296875 198.81898498535156 6964.96044921875 198.84300231933594 8035.47412109375 198.87335205078125 6915.45166015625 199.53463745117188 13346.7822265625 201.10231018066406 12380.8271484375 203.0821533203125 583019.75 205.53689575195312 8490.9404296875 240.1719512939453 5049.1376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677876 PEPMASS=491.192963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677876 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677876 SCANS=762 127.3980941772461 14317.353515625 132.92355346679688 25166.361328125 132.9349365234375 21281.646484375 132.95645141601562 16660.748046875 132.96844482421875 19623.4140625 132.97862243652344 16310.67578125 133.00148010253906 23712.423828125 133.02346801757812 22013.912109375 133.0438232421875 14916.8388671875 133.07208251953125 14932.9013671875 136.5410919189453 14679.357421875 142.61622619628906 10157.90234375 159.0926055908203 101036.640625 166.48538208007812 18122.033203125 189.44747924804688 12654.1044921875 192.13722229003906 13358.8740234375 192.3316650390625 19088.013671875 198.55783081054688 27628.185546875 198.57699584960938 16036.556640625 198.6009979248047 22527.83984375 198.63648986816406 28842.908203125 198.6639862060547 16877.890625 198.6814422607422 19873.365234375 198.72503662109375 31792.189453125 198.76075744628906 22977.701171875 198.81101989746094 16465.30078125 198.8399200439453 18005.146484375 198.89501953125 16412.744140625 199.53399658203125 34950.51953125 201.10279846191406 72992.4375 203.08236694335938 2319391.0 204.08578491210938 405452.59375 205.5376739501953 28013.40625 239.8063507080078 15024.3212890625 244.6692657470703 17589.7421875 244.69471740722656 17401.697265625 244.71621704101562 19483.80859375 244.7295684814453 20675.326171875 244.75172424316406 24254.7578125 244.77516174316406 28044.431640625 244.7965850830078 27031.548828125 244.8121337890625 22591.318359375 244.82273864746094 24627.521484375 244.8351287841797 24251.92578125 244.85629272460938 33472.5078125 244.87911987304688 33098.16015625 244.8937530517578 32302.681640625 244.9140167236328 42930.0078125 244.92764282226562 38926.2578125 244.9486846923828 54053.41796875 244.9850311279297 60197.48046875 245.00924682617188 74206.390625 245.02027893066406 81796.046875 245.04043579101562 102890.453125 245.0927276611328 18440924.0 245.14068603515625 81127.078125 245.15591430664062 109406.2421875 245.17689514160156 68258.203125 245.20062255859375 58710.08203125 245.2236785888672 49477.5078125 245.2478790283203 47357.2109375 245.26202392578125 41059.0859375 245.28109741210938 30757.9921875 245.30665588378906 35207.203125 245.33058166503906 34908.56640625 245.3434600830078 21823.37109375 245.3656768798828 21223.9609375 245.38758850097656 31003.822265625 245.40187072753906 19195.896484375 245.41421508789062 14083.755859375 245.4333038330078 18452.080078125 245.44427490234375 16311.5341796875 245.46705627441406 13160.1650390625 245.47718811035156 11906.2099609375 245.49168395996094 16701.53125 245.5061492919922 13151.7119140625 245.52659606933594 17581.208984375 245.53831481933594 12618.212890625 246.06661987304688 15306.025390625 246.09616088867188 3456051.25 246.20742797851562 31411.724609375 246.21644592285156 14729.4609375 260.1300964355469 24600.580078125 271.2172546386719 37767.59765625 278.5924072265625 13910.57421875 283.8630676269531 40716.328125 328.1737365722656 17306.521484375 328.2113037109375 15832.8349609375 328.344482421875 17213.365234375 328.3959655761719 12902.794921875 328.4606628417969 14396.90625 339.76214599609375 38995.9375 340.9957580566406 21872.423828125 341.0380554199219 74226.0390625 341.08453369140625 16981.232421875 341.149658203125 14039.181640625 348.9403991699219 14332.48046875 354.2421569824219 31288.21875 472.7715148925781 13994.3154296875 474.94830322265625 23521.576171875 482.1674499511719 31928.0703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677877 PEPMASS=513.174377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677877 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677877 SCANS=767 131.25259399414062 6467.72998046875 132.8985595703125 6026.2490234375 132.9342803955078 10358.291015625 132.95420837402344 8012.76171875 132.97830200195312 7299.2099609375 132.99777221679688 7750.40283203125 133.0138397216797 8870.4736328125 133.0314178466797 6083.07177734375 133.04380798339844 7051.73291015625 133.11077880859375 5061.380859375 162.9307403564453 5060.0380859375 166.48179626464844 5209.9775390625 170.4066619873047 5192.66162109375 170.8234405517578 4753.8125 173.58985900878906 5597.17919921875 185.70089721679688 4757.3740234375 186.27197265625 4677.7705078125 195.7593994140625 4296.095703125 198.5563201904297 9397.083984375 198.5731201171875 12866.48046875 198.6053924560547 10713.2314453125 198.65280151367188 10241.8193359375 198.690673828125 10990.0185546875 198.73834228515625 8007.587890625 198.74642944335938 8161.71728515625 198.76637268066406 5014.30029296875 198.80123901367188 5891.720703125 198.82559204101562 5450.17138671875 198.91062927246094 7126.111328125 199.5350341796875 9407.7275390625 203.0823211669922 57664.23828125 205.53067016601562 8081.36376953125 245.0927734375 299052.09375 260.1247863769531 9415.6552734375 267.0748596191406 46154.4609375 271.2170104980469 8153.41015625 271.2399597167969 9587.583984375 271.2735290527344 5671.94189453125 273.6116638183594 9047.8798828125 277.20458984375 5114.50927734375 277.9717712402344 4865.10888671875 280.42742919921875 7485.77197265625 280.69305419921875 6916.5908203125 283.8626403808594 16405.923828125 311.1700134277344 6412.77001953125 328.19952392578125 5698.52099609375 328.3667297363281 8657.552734375 332.69403076171875 5348.0400390625 339.7574768066406 15228.96484375 341.0103759765625 27289.98828125 341.1205139160156 6890.21875 354.2340393066406 6822.6923828125 354.2645568847656 11731.7109375 367.721923828125 5361.78369140625 397.4883117675781 5673.3046875 404.6396789550781 4743.52978515625 410.8611145019531 7359.1318359375 433.3533935546875 5515.5986328125 462.446533203125 7611.064453125 464.3456115722656 5625.015625 465.0309143066406 4926.8916015625 482.1858825683594 10853.4189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677878 PEPMASS=245.093674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677878 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677878 SCANS=822 55.773746490478516 6961.4716796875 55.77851104736328 6791.216796875 55.78297805786133 13342.490234375 55.78821563720703 8862.7861328125 55.79210662841797 10572.353515625 55.7957649230957 33083.9765625 55.799468994140625 27301.0078125 55.80361557006836 21813.060546875 55.80717849731445 6034.76708984375 55.811195373535156 14918.6259765625 55.816131591796875 27964.96875 55.819915771484375 31199.248046875 55.822784423828125 17746.134765625 55.82707977294922 10859.6318359375 55.829410552978516 13563.23828125 55.83047866821289 13290.8701171875 55.83319854736328 12598.6640625 55.835514068603516 15301.515625 55.83997344970703 20421.205078125 55.843467712402344 9918.3388671875 55.847633361816406 7107.85986328125 55.85144805908203 18844.5703125 55.854740142822266 10719.033203125 55.85669708251953 12210.8974609375 55.863365173339844 15860.1396484375 55.86895751953125 7892.59619140625 55.875003814697266 12560.4892578125 55.87750244140625 7151.2421875 55.87930679321289 6694.66015625 55.886619567871094 9957.1005859375 55.89710998535156 4896.82470703125 55.8993034362793 5450.40478515625 55.922889709472656 4692.94287109375 71.64374542236328 8509.2294921875 71.64921569824219 4936.8193359375 71.65286254882812 6698.34033203125 71.66350555419922 13796.4658203125 71.66783905029297 22290.01953125 71.67365264892578 6930.99755859375 71.67794036865234 6481.4130859375 71.68598175048828 16945.533203125 71.69129943847656 16796.25 71.69731903076172 17113.4375 71.70298767089844 18157.630859375 71.70972442626953 9988.63671875 71.72613525390625 13733.083984375 71.73562622070312 6648.09765625 71.74359893798828 12223.337890625 71.750732421875 11318.5791015625 71.76165008544922 9764.560546875 71.77946472167969 5488.35498046875 71.78829193115234 5917.72705078125 74.02510833740234 66535.578125 75.95145416259766 5114.68359375 85.16393280029297 7639.365234375 85.1706314086914 14347.712890625 89.71345520019531 4949.52099609375 91.06732177734375 4389.83935546875 95.4108657836914 16260.2958984375 95.43721008300781 15987.4306640625 95.44595336914062 11923.1396484375 95.45911407470703 8046.20361328125 95.473388671875 10863.33203125 95.50093841552734 13176.83203125 95.52886962890625 10188.5673828125 95.55110168457031 6526.5654296875 98.0248794555664 10459.3232421875 106.03087615966797 6481.89794921875 116.03612518310547 29930.828125 116.0507583618164 9573.5146484375 131.263671875 8999.1767578125 133.24609375 9349.01171875 133.2646026611328 5801.6357421875 133.2928466796875 15419.8330078125 133.3224639892578 6343.75 133.3489532470703 8630.15234375 133.35633850097656 6325.60595703125 133.3997039794922 8658.6162109375 140.2923583984375 4756.14794921875 179.69776916503906 5779.8779296875 182.7450408935547 5207.8193359375 186.0543975830078 6850.7861328125 192.35470581054688 6530.25830078125 198.58860778808594 8201.3505859375 199.01979064941406 8949.755859375 199.05169677734375 4376.01220703125 199.1037139892578 16898.609375 199.130126953125 7355.77587890625 199.16221618652344 8490.884765625 199.2174530029297 14227.994140625 199.27230834960938 5512.87353515625 199.2965545654297 10012.53515625 199.36903381347656 9321.6923828125 199.6255645751953 5368.3349609375 201.10426330566406 31281.6796875 203.06253051757812 11019.5888671875 203.08303833007812 1238940.125 205.50991821289062 8928.384765625 208.43309020996094 5288.740234375 240.3301239013672 4999.84619140625 253.7267608642578 5440.103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677879 PEPMASS=491.195282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677879 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677879 SCANS=798 133.23634338378906 8936.5 133.2743682861328 11643.2001953125 133.282958984375 13545.5966796875 133.2998046875 9484.578125 133.3175811767578 15213.810546875 133.3437042236328 13377.90234375 133.37010192871094 19839.078125 133.39938354492188 8301.951171875 133.40838623046875 12885.01171875 133.42120361328125 9616.1357421875 133.47337341308594 8376.3740234375 137.57815551757812 13790.84375 142.0665740966797 14636.380859375 153.52854919433594 7408.55029296875 153.6142120361328 7879.75 159.09312438964844 54979.73046875 166.46792602539062 17556.326171875 169.96360778808594 7369.3134765625 186.05682373046875 16037.8310546875 191.75375366210938 7754.73583984375 192.36502075195312 10152.0322265625 199.07432556152344 16503.44921875 199.09141540527344 12620.3662109375 199.13815307617188 10633.470703125 199.17433166503906 8982.298828125 199.20228576660156 17649.25 199.2371063232422 19870.431640625 199.258544921875 12639.0068359375 199.3275604248047 10031.0068359375 199.37120056152344 24926.94921875 199.4100341796875 17912.263671875 199.48989868164062 9031.080078125 199.8076629638672 7471.73681640625 201.103515625 53819.70703125 202.10757446289062 8963.6923828125 203.0830535888672 1545023.75 204.08656311035156 273769.3125 205.8746795654297 7420.388671875 217.23828125 8537.8310546875 236.48031616210938 7734.8837890625 243.98057556152344 19355.673828125 244.54637145996094 10605.9443359375 244.55665588378906 11848.2646484375 244.61387634277344 15846.8515625 244.6377410888672 12969.2255859375 244.672119140625 13940.099609375 244.6837921142578 16465.75390625 244.71810913085938 20285.7578125 244.74237060546875 15662.640625 244.75311279296875 21380.193359375 244.7762908935547 21255.873046875 244.78802490234375 22472.7109375 244.81036376953125 26826.81640625 244.8341827392578 25008.443359375 244.84620666503906 24372.439453125 244.86871337890625 31999.033203125 244.89207458496094 32385.341796875 244.9059295654297 25986.47265625 244.91531372070312 37246.3359375 244.93865966796875 41621.40625 244.95071411132812 40639.1953125 244.9636993408203 38152.8828125 244.97361755371094 50656.86328125 244.98568725585938 51756.296875 244.9972686767578 56405.71875 245.00982666015625 57076.08984375 245.01988220214844 76502.375 245.03302001953125 70966.203125 245.04278564453125 91744.6484375 245.0548858642578 48030.24609375 245.0936737060547 13470824.0 245.1360321044922 85252.7578125 245.14846801757812 70935.203125 245.15882873535156 78423.28125 245.1719970703125 57077.58203125 245.18223571777344 60621.265625 245.19358825683594 61636.60546875 245.2062530517578 42969.7265625 245.2180633544922 38799.921875 245.22833251953125 45312.8125 245.24058532714844 35770.96875 245.25302124023438 28952.427734375 245.2638702392578 29310.28125 245.2750701904297 32081.357421875 245.28733825683594 25520.818359375 245.2982940673828 26962.58984375 245.3104705810547 22693.25390625 245.32174682617188 22407.775390625 245.3342742919922 18121.263671875 245.344970703125 19690.9296875 245.3562469482422 20844.767578125 245.37001037597656 14295.38671875 245.37973022460938 16565.669921875 245.3916473388672 16258.6005859375 245.40257263183594 17538.603515625 245.42507934570312 19525.4453125 245.43919372558594 11121.27734375 245.44984436035156 11727.3349609375 245.46096801757812 12089.89453125 245.47470092773438 10627.3857421875 245.48419189453125 10073.630859375 245.49578857421875 12585.7890625 245.50746154785156 9325.6123046875 245.5224609375 8160.21142578125 245.52996826171875 12345.63671875 245.62144470214844 10107.8447265625 246.096923828125 2506869.75 246.12374877929688 8993.96875 246.2176971435547 17628.94140625 260.1097717285156 12257.7119140625 271.2339172363281 12631.587890625 271.2652282714844 11789.916015625 278.1814880371094 8785.041015625 280.0935363769531 10079.1904296875 283.863525390625 25993.10546875 329.2217102050781 9173.0732421875 339.7336120605469 18498.39453125 340.5600280761719 10670.8955078125 340.65911865234375 39707.03125 340.6964111328125 25512.38671875 354.2470397949219 14339.7744140625 462.41583251953125 13397.8115234375 475.00189208984375 11546.9736328125 482.1510925292969 11062.0234375 482.23681640625 13245.6279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677880 PEPMASS=513.176636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677880 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677880 SCANS=802 133.24398803710938 11002.9541015625 133.25570678710938 6459.4541015625 133.26950073242188 9242.4921875 133.296630859375 6327.08056640625 133.30955505371094 8501.6650390625 133.32012939453125 5842.85302734375 133.33175659179688 10361.298828125 133.36000061035156 7215.76025390625 133.3684539794922 6435.6806640625 133.40444946289062 7348.583984375 133.41360473632812 6837.0205078125 141.18345642089844 5195.03466796875 166.46127319335938 6214.89892578125 173.60739135742188 6299.142578125 192.3619842529297 10333.7763671875 192.50888061523438 5023.63330078125 192.910888671875 5409.087890625 198.5938262939453 7569.2548828125 199.03268432617188 12584.22265625 199.0718536376953 7235.0751953125 199.1168975830078 16219.91015625 199.1824493408203 7696.6982421875 199.21371459960938 11043.634765625 199.2558135986328 5899.32666015625 199.27210998535156 4811.955078125 199.29600524902344 8182.2783203125 199.31455993652344 7547.26904296875 199.37179565429688 10802.0546875 202.51304626464844 4496.5908203125 203.0834197998047 77348.46875 245.0935821533203 411064.34375 260.0921325683594 9398.869140625 267.07550048828125 76818.625 271.2606506347656 16643.099609375 280.16510009765625 5962.1015625 283.8631591796875 16853.998046875 328.9580078125 5802.5888671875 329.1490173339844 5442.72119140625 329.2835388183594 5808.08251953125 339.71136474609375 14305.15625 340.66766357421875 35631.5859375 354.2943420410156 17125.341796875 384.622802734375 6313.857421875 387.0918884277344 6131.669921875 410.9021911621094 6386.705078125 432.072998046875 5831.4560546875 453.63238525390625 5819.01318359375 462.3865051269531 9736.1181640625 482.2383117675781 11779.822265625 515.9645385742188 5524.3642578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677881 PEPMASS=245.093872 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677881 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677881 SCANS=794 55.650699615478516 57529.390625 55.65309143066406 109061.3671875 55.66468811035156 326396.4375 55.670745849609375 106514.0859375 55.67629623413086 390443.25 55.68004608154297 123146.7734375 55.68299102783203 317441.25 55.686767578125 120266.9609375 55.68987274169922 150736.140625 55.69248962402344 148869.96875 55.69621658325195 125082.953125 55.70029830932617 270890.46875 55.70299530029297 118363.078125 55.708335876464844 145596.375 55.71286392211914 166614.046875 55.71811294555664 130529.1796875 55.7215690612793 160754.0 55.727413177490234 118174.46875 55.73027801513672 108474.4453125 55.733646392822266 165473.078125 55.736366271972656 63452.0859375 55.739418029785156 131247.0625 55.74220275878906 69642.546875 55.745765686035156 164717.6875 55.748600006103516 60325.5546875 55.75153732299805 101481.703125 55.757896423339844 90424.421875 55.763484954833984 83784.890625 57.88298416137695 49008.73828125 64.04623413085938 50324.37890625 70.0302963256836 425100.875 71.49313354492188 142626.9375 71.49789428710938 92240.234375 71.50970458984375 234523.921875 71.51477813720703 180648.4375 71.51994323730469 137704.921875 71.52342224121094 71370.2734375 71.52641296386719 68100.078125 71.53007507324219 79863.1953125 71.53364562988281 112322.0390625 71.53809356689453 113548.6171875 71.54486083984375 162901.703125 71.556396484375 140807.71875 71.56936645507812 66794.484375 71.57573699951172 134329.21875 71.58015441894531 61358.97265625 71.58409118652344 71663.0625 71.59309387207031 113244.8828125 71.59781646728516 58906.73046875 71.60221862792969 67459.390625 71.61039733886719 74264.9453125 71.64495849609375 57674.83203125 71.85690307617188 49054.359375 72.04590606689453 138635.65625 74.0251693725586 3148164.75 78.04153442382812 45265.359375 81.42229461669922 43153.82421875 85.17147827148438 146479.28125 85.18537902832031 51147.30859375 86.65174102783203 46463.453125 95.16944885253906 56737.0703125 95.17407989501953 47576.71484375 95.18099975585938 71084.84375 95.20222473144531 135629.59375 95.20641326904297 156884.328125 95.21945190429688 94163.9140625 95.22636413574219 95336.3671875 95.23593139648438 81774.296875 95.24305725097656 94898.65625 95.25159454345703 77967.6171875 95.25992584228516 63524.22265625 95.2732162475586 57917.73828125 95.28181457519531 46435.65625 95.28688049316406 87132.953125 95.30046081542969 114447.15625 95.3275146484375 70437.5859375 95.37679290771484 54303.33203125 95.3810806274414 55197.15234375 98.02525329589844 600194.75 100.61601257324219 46967.2109375 110.1609115600586 47236.0703125 115.20142364501953 56854.578125 116.03579711914062 2143891.25 116.05105590820312 589480.125 118.43083190917969 47796.953125 130.0662078857422 72028.078125 132.9512481689453 76013.8984375 132.95877075195312 95420.0078125 132.96630859375 91356.0078125 133.01104736328125 110447.0 133.06410217285156 65195.03125 133.10447692871094 74430.7578125 142.06663513183594 101315.859375 158.8455352783203 44254.265625 159.09237670898438 180716.578125 160.72300720214844 51719.515625 166.468994140625 67060.640625 170.9903106689453 49846.515625 173.5865478515625 52230.60546875 183.0946044921875 76202.4453125 186.0565643310547 206579.765625 198.59768676757812 65422.65234375 198.62643432617188 64801.6484375 198.6468505859375 72755.53125 198.6792755126953 125160.3359375 198.68499755859375 121813.0234375 198.73728942871094 73084.6640625 198.76016235351562 47877.40625 198.7847137451172 123690.296875 198.808349609375 57316.1484375 198.81826782226562 54895.63671875 198.84033203125 79180.9140625 198.86505126953125 115358.5859375 199.0867919921875 85061.984375 199.3912811279297 95337.0234375 201.10385131835938 1938526.0 202.24253845214844 61853.51171875 202.8356170654297 57679.09765625 202.84381103515625 82560.25 202.85179138183594 97570.5078125 202.87026977539062 87073.7265625 202.8780517578125 99188.28125 202.88807678222656 74639.2421875 202.8960418701172 97644.90625 202.905029296875 104960.53125 202.91319274902344 133393.40625 202.9330291748047 90139.7890625 202.93923950195312 158575.046875 202.94876098632812 133410.09375 202.95758056640625 138527.34375 202.96575927734375 185938.65625 202.97474670410156 173282.25 202.9846649169922 153771.40625 202.99179077148438 246022.640625 203.00111389160156 223184.390625 203.01007080078125 227762.796875 203.01840209960938 287992.28125 203.0272216796875 315644.09375 203.0362548828125 334221.0625 203.04434204101562 394965.25 203.053466796875 250253.765625 203.08294677734375 59053972.0 203.1143341064453 368260.1875 203.1236114501953 336029.6875 203.1321258544922 331354.0 203.14085388183594 300559.6875 203.14939880371094 292973.03125 203.1585235595703 228464.5 203.1669921875 225392.0 203.17588806152344 194900.0 203.18515014648438 166132.0 203.19287109375 220086.390625 203.202880859375 130066.203125 203.21047973632812 164848.453125 203.2205047607422 112294.6640625 203.22837829589844 125573.3984375 203.23695373535156 140500.265625 203.245849609375 127294.640625 203.26255798339844 142512.578125 203.27391052246094 70682.453125 203.28033447265625 116098.0625 203.29776000976562 127784.53125 203.31796264648438 58094.05859375 203.32435607910156 98852.578125 205.51673889160156 81306.125 239.7214813232422 49305.19140625 245.76473999023438 49857.36328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677882 PEPMASS=491.195129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677882 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677882 SCANS=796 131.2614288330078 23376.046875 132.91827392578125 24083.84375 132.94439697265625 22229.689453125 132.9540557861328 39856.515625 133.00062561035156 22730.15625 133.02664184570312 26046.908203125 133.04742431640625 32095.419921875 133.064697265625 29189.146484375 133.09649658203125 27474.62109375 142.06686401367188 37822.13671875 155.71070861816406 14444.5244140625 155.71548461914062 14914.451171875 159.0933074951172 116948.25 164.3523712158203 15900.8427734375 169.74380493164062 22483.583984375 169.93922424316406 18075.03125 186.0566864013672 25121.880859375 192.3469696044922 33377.54296875 198.5899658203125 45159.0703125 198.61325073242188 43076.0234375 198.63182067871094 34784.609375 198.66830444335938 52073.5234375 198.69677734375 46629.1328125 198.72515869140625 28115.388671875 198.76593017578125 43029.74609375 198.85182189941406 42350.33984375 198.9354705810547 21177.4296875 199.39120483398438 54052.8828125 201.1037139892578 107681.6953125 203.0830535888672 3378988.0 204.08648681640625 390646.03125 205.51527404785156 31088.455078125 243.98812866210938 28579.482421875 244.5573272705078 24341.380859375 244.5677032470703 24498.11328125 244.59388732910156 19008.080078125 244.60269165039062 33314.29296875 244.6485137939453 45144.16015625 244.6846923828125 27640.1328125 244.6953887939453 34569.5859375 244.70948791503906 23955.44921875 244.718505859375 33253.99609375 244.740966796875 57359.4375 244.75537109375 28339.466796875 244.76817321777344 31104.447265625 244.77633666992188 47074.52734375 244.78858947753906 39605.37109375 244.810791015625 59900.18359375 244.8338623046875 66102.3828125 244.84812927246094 45875.22265625 244.85923767089844 53442.53515625 244.8690185546875 68984.53125 244.88150024414062 55859.1796875 244.89266967773438 64245.984375 244.90524291992188 60751.0 244.9158935546875 75386.0859375 244.9282989501953 75735.53125 244.9384002685547 98037.609375 244.96153259277344 109982.84375 244.9744873046875 102291.234375 244.9856719970703 114797.484375 244.9974365234375 126839.4453125 245.0087890625 144567.8125 245.0204620361328 156562.90625 245.0323944091797 162774.984375 245.0438232421875 175992.9375 245.05361938476562 188739.09375 245.0936279296875 31255720.0 245.1383056640625 144106.09375 245.14756774902344 180413.703125 245.15916442871094 170308.390625 245.17074584960938 151837.953125 245.1827392578125 125536.171875 245.1940460205078 118303.4765625 245.20553588867188 111562.4765625 245.21714782714844 101401.78125 245.22996520996094 81749.8125 245.23997497558594 91498.34375 245.2523651123047 77627.6328125 245.26382446289062 75356.90625 245.27532958984375 63454.0 245.2871856689453 60369.1015625 245.2986297607422 61947.42578125 245.30987548828125 57974.81640625 245.32342529296875 45979.96484375 245.33261108398438 57866.53515625 245.3462677001953 39678.01953125 245.35733032226562 42177.15625 245.36746215820312 53028.21875 245.38282775878906 30806.9921875 245.3908233642578 40798.79296875 245.40443420410156 29864.431640625 245.4150848388672 31995.986328125 245.42674255371094 35465.7734375 245.4370574951172 46481.921875 245.49676513671875 23733.275390625 245.50732421875 27810.72265625 245.53009033203125 29771.775390625 245.56565856933594 19103.751953125 245.57666015625 22628.001953125 246.09695434570312 4032516.0 246.19651794433594 29733.880859375 246.20684814453125 32227.3359375 260.1056823730469 30905.439453125 271.2392578125 44198.69921875 279.6577453613281 22607.4765625 280.8970031738281 19112.5625 283.8632507324219 56762.7890625 328.3423156738281 21385.796875 328.39453125 29257.859375 328.4523620605469 37239.71875 339.730224609375 39410.09765625 340.62835693359375 18093.7109375 340.6755065917969 129127.015625 354.26995849609375 57581.84765625 384.6003723144531 21228.45703125 462.4095458984375 31440.140625 482.2012939453125 47306.859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677883 PEPMASS=513.176575 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677883 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677883 SCANS=803 132.9541778564453 10236.5546875 132.96348571777344 12026.9521484375 132.98936462402344 10159.970703125 133.00057983398438 11647.3154296875 133.04415893554688 8314.4873046875 133.05589294433594 8135.0302734375 133.10198974609375 7646.2509765625 133.14674377441406 6248.8427734375 137.57485961914062 8368.111328125 150.75379943847656 4856.6796875 151.93588256835938 5069.02978515625 162.28919982910156 5063.6240234375 166.46351623535156 6487.00732421875 176.79269409179688 4744.1513671875 178.10072326660156 4515.279296875 187.09193420410156 6165.64453125 191.0784149169922 12941.25390625 191.0953826904297 20304.51171875 191.11322021484375 20651.767578125 191.1355438232422 15350.1572265625 192.36199951171875 8245.3212890625 198.6023406982422 10850.8330078125 198.65245056152344 11885.43359375 198.68121337890625 10427.8740234375 198.70675659179688 9597.12109375 198.72935485839844 10971.05859375 198.77084350585938 9778.6376953125 198.8582305908203 10350.849609375 198.93955993652344 6753.67041015625 199.3933868408203 15397.4326171875 203.08335876464844 33519.82421875 205.5130615234375 10260.25 236.5520477294922 4704.09619140625 245.09364318847656 169997.375 253.3548583984375 4922.62060546875 260.1009521484375 8804.5751953125 261.2092590332031 4322.072265625 267.0759582519531 30660.095703125 271.26129150390625 15042.205078125 279.2947998046875 5963.65576171875 279.34637451171875 5902.66845703125 279.8453674316406 5970.7138671875 280.6292419433594 5906.89306640625 283.4306335449219 5286.75830078125 283.8641662597656 12807.4013671875 294.9497985839844 5388.5400390625 304.4471130371094 5858.55419921875 314.5294494628906 4702.08251953125 328.4617919921875 5292.20263671875 328.492919921875 5958.2705078125 328.5382995605469 6321.9853515625 328.61077880859375 5542.70703125 328.7835998535156 6247.427734375 339.7273864746094 11880.9873046875 340.68988037109375 35825.75390625 354.29913330078125 16390.6953125 406.6778259277344 5402.62939453125 474.985107421875 7881.1630859375 482.2386169433594 13640.205078125 523.5142211914062 5388.357421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677884 PEPMASS=245.093689 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677884 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677884 SCANS=793 55.57423400878906 9879.96484375 55.57752227783203 10244.0087890625 55.58589553833008 25546.041015625 55.58943176269531 21626.70703125 55.59494400024414 25325.29296875 55.59756088256836 28590.728515625 55.601375579833984 22575.984375 55.6074333190918 30197.55078125 55.61046600341797 29500.189453125 55.6132926940918 13958.1513671875 55.61717987060547 6686.79931640625 55.61858367919922 8780.548828125 55.620941162109375 19601.26171875 55.623653411865234 15306.0 55.62641525268555 15965.8203125 55.629878997802734 14361.822265625 55.634010314941406 16041.859375 55.63843536376953 7852.138671875 55.64310836791992 15152.5830078125 55.648109436035156 18550.013671875 55.655338287353516 10159.3701171875 55.66004943847656 20042.736328125 55.66326904296875 9276.6181640625 55.672080993652344 12368.4697265625 55.67537307739258 9835.783203125 55.68424606323242 13808.671875 55.69618606567383 6599.2998046875 55.69987106323242 5617.337890625 55.7086067199707 6702.61083984375 63.169334411621094 5341.52197265625 64.15419006347656 5491.35791015625 70.03031158447266 74615.7421875 70.3043212890625 4127.052734375 71.39129638671875 8044.4873046875 71.39603424072266 14293.009765625 71.40388488769531 10485.05859375 71.4072494506836 14896.732421875 71.41358184814453 15445.41796875 71.42265319824219 22501.953125 71.4277572631836 12479.9951171875 71.4422607421875 18536.908203125 71.44998168945312 13119.4091796875 71.45785522460938 10462.5625 71.4641342163086 11134.330078125 71.47483825683594 7857.10400390625 71.48160552978516 18782.123046875 71.49901580810547 14914.232421875 71.51638793945312 9030.529296875 71.53450012207031 6787.595703125 72.04608154296875 18589.365234375 73.09319305419922 4983.65283203125 74.02519226074219 537091.875 85.17313385009766 9595.681640625 85.17851257324219 9696.328125 85.1832504272461 4572.27734375 85.1924819946289 8013.21435546875 86.20327758789062 5310.2529296875 91.87931060791016 5095.1484375 95.0447769165039 8608.1201171875 95.05023193359375 5446.70654296875 95.0617904663086 9452.6103515625 95.06825256347656 13654.3154296875 95.07623291015625 11973.953125 95.08612060546875 12520.513671875 95.10763549804688 5930.00732421875 95.11409759521484 13286.595703125 95.12799835205078 7583.78662109375 95.14032745361328 7411.62890625 95.14899444580078 9406.525390625 95.15454864501953 6196.4716796875 95.17589569091797 8491.5908203125 95.18231964111328 5106.99560546875 95.19795227050781 5604.28955078125 95.20301055908203 5561.07861328125 95.22953796386719 6034.11181640625 98.0252685546875 115779.0625 114.77176666259766 4985.89599609375 116.03584289550781 372735.3125 116.05109405517578 122642.109375 125.5883560180664 4703.90625 130.06704711914062 11736.1025390625 132.76803588867188 5937.4287109375 132.78326416015625 9994.208984375 132.80267333984375 11297.068359375 132.8352508544922 8539.9658203125 132.84555053710938 9891.705078125 132.85877990722656 4793.46826171875 132.86880493164062 8237.6328125 132.89218139648438 7928.484375 132.92767333984375 6103.697265625 132.9370880126953 5131.7958984375 142.0667724609375 22109.86328125 148.05189514160156 5044.33984375 156.2267608642578 6079.4736328125 158.46461486816406 5382.02978515625 159.0931854248047 24860.765625 173.1522674560547 5022.6357421875 183.09320068359375 15780.5146484375 186.05679321289062 38449.5078125 192.33604431152344 6838.71826171875 198.3351593017578 13963.5224609375 198.37161254882812 9876.537109375 198.38160705566406 6680.736328125 198.41879272460938 13608.0390625 198.46385192871094 5767.4609375 198.48670959472656 10400.5244140625 198.51351928710938 10074.6982421875 198.53460693359375 8530.4697265625 198.569091796875 8752.9677734375 198.62142944335938 12466.982421875 198.704345703125 5323.94091796875 199.08729553222656 10709.9716796875 199.4121856689453 16816.294921875 201.1040802001953 316861.65625 202.24403381347656 9619.0537109375 202.6785430908203 5519.85595703125 202.68597412109375 9666.587890625 202.70455932617188 6652.4384765625 202.7122344970703 10372.6689453125 202.76568603515625 8017.87548828125 202.77340698242188 11944.6787109375 202.79052734375 15565.978515625 202.80897521972656 10972.044921875 202.81832885742188 11260.75 202.826171875 13323.2509765625 202.8345184326172 15281.1708984375 202.84364318847656 15382.8505859375 202.8543243408203 10154.0947265625 202.86077880859375 16657.37109375 202.8695526123047 17358.482421875 202.87948608398438 12999.6884765625 202.8871307373047 18379.23828125 202.89584350585938 19659.291015625 202.9056854248047 14957.0595703125 202.9132843017578 21242.421875 202.92242431640625 20508.029296875 202.9310302734375 21225.939453125 202.9400634765625 22092.43359375 202.949462890625 24419.923828125 202.95664978027344 36038.25390625 202.96701049804688 23357.51953125 202.9742431640625 37705.39453125 202.9845733642578 26972.0234375 202.9918670654297 42300.76171875 203.0016632080078 33271.62890625 203.0095672607422 45932.42578125 203.01852416992188 49380.54296875 203.0270538330078 57555.234375 203.0364990234375 52074.55078125 203.0444793701172 66460.890625 203.0528564453125 55511.9140625 203.08299255371094 9905285.0 203.1150665283203 52251.45703125 203.1238555908203 55275.35546875 203.1317138671875 67021.3046875 203.1409912109375 51222.8359375 203.14962768554688 46082.5546875 203.15847778320312 41791.06640625 203.16683959960938 42835.05078125 203.17623901367188 32383.640625 203.18435668945312 35842.14453125 203.193603515625 28611.416015625 203.20199584960938 30507.40234375 203.21188354492188 21175.890625 203.2191925048828 28918.333984375 203.2284698486328 21852.423828125 203.2375030517578 19877.73828125 203.24557495117188 23374.876953125 203.25506591796875 17464.83203125 203.26339721679688 18325.0703125 203.27203369140625 18428.4375 203.28152465820312 14469.30859375 203.28941345214844 18429.091796875 203.29873657226562 13223.2421875 203.30747985839844 13221.794921875 203.3157958984375 15364.5751953125 203.33395385742188 11284.1494140625 203.34205627441406 14170.03125 203.35133361816406 10598.017578125 203.3596954345703 11783.4482421875 203.37791442871094 8589.673828125 203.38621520996094 10241.3583984375 203.39450073242188 11577.08984375 203.40516662597656 7742.8916015625 203.41180419921875 12402.787109375 203.4656524658203 7576.35546875 203.4736328125 9073.525390625 203.50184631347656 4994.5185546875 203.5084991455078 8378.2158203125 203.92684936523438 11352.849609375 205.50689697265625 5583.93310546875 205.52354431152344 8254.107421875 239.3963623046875 7164.009765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677885 PEPMASS=491.195251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677885 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677885 SCANS=795 132.80914306640625 13285.826171875 132.82130432128906 15367.92578125 132.840576171875 15156.4619140625 132.8624267578125 17619.396484375 132.87266540527344 10598.4111328125 132.88417053222656 18812.076171875 132.9140625 18416.017578125 132.9600067138672 10878.5390625 132.97052001953125 12428.703125 142.0662078857422 12392.912109375 151.9635772705078 9463.79296875 152.74644470214844 10612.2900390625 159.09323120117188 72312.0859375 160.09658813476562 12634.55078125 166.47914123535156 12412.572265625 198.37100219726562 8066.8544921875 198.38320922851562 8208.03515625 198.40725708007812 26167.341796875 198.4290771484375 19313.03515625 198.45008850097656 18357.60546875 198.46017456054688 19333.30859375 198.4842071533203 21677.67578125 198.51480102539062 15738.6669921875 198.56204223632812 26304.58984375 198.59532165527344 16459.578125 198.6212921142578 13084.42578125 198.64259338378906 15848.6103515625 198.72335815429688 17479.990234375 199.4118194580078 23781.935546875 201.10427856445312 48046.9453125 202.1071319580078 16387.6484375 203.0830841064453 1753953.0 204.08657836914062 366418.5625 205.52890014648438 15166.9150390625 238.12652587890625 11438.7099609375 244.72201538085938 13514.8515625 244.73036193847656 18129.65625 244.7417755126953 20692.15625 244.7657928466797 18498.982421875 244.77854919433594 15709.947265625 244.78823852539062 20370.310546875 244.80059814453125 21792.404296875 244.81112670898438 26569.890625 244.82357788085938 20687.0859375 244.8458709716797 28691.3125 244.8577117919922 31011.619140625 244.86993408203125 27168.720703125 244.88255310058594 25344.521484375 244.89308166503906 32301.12890625 244.90374755859375 42825.3125 244.9169921875 31907.859375 244.92820739746094 35578.1328125 244.93885803222656 45418.0546875 244.95150756835938 42827.0546875 244.96200561523438 54470.375 244.97500610351562 47209.08203125 244.9853057861328 61218.671875 244.99832153320312 58955.83203125 245.0082244873047 81372.3203125 245.02085876464844 74107.7890625 245.0424041748047 125786.3125 245.05563354492188 44885.3984375 245.09371948242188 15481537.0 245.13539123535156 115655.9609375 245.15835571289062 94061.78125 245.17098999023438 73039.1328125 245.18258666992188 62976.61328125 245.19451904296875 55374.84765625 245.20547485351562 54463.01953125 245.21685791015625 54606.58984375 245.22982788085938 38992.28125 245.240478515625 38952.625 245.2522735595703 37285.7421875 245.26364135742188 35918.89453125 245.27496337890625 37113.10546875 245.28712463378906 29289.794921875 245.3090362548828 34542.3359375 245.32293701171875 22203.44140625 245.33346557617188 21902.048828125 245.34469604492188 23391.1171875 245.3577880859375 17923.078125 245.36785888671875 20732.64453125 245.3799285888672 17758.17578125 245.4021759033203 21544.298828125 245.4150390625 16054.72265625 245.42645263671875 16209.0107421875 245.4394073486328 13621.9931640625 245.44891357421875 14203.0029296875 245.46078491210938 13835.3583984375 245.4835205078125 18202.185546875 245.5182647705078 16223.9296875 245.56153869628906 11513.82421875 245.57757568359375 10718.2666015625 245.58888244628906 10799.4912109375 246.09695434570312 3368357.5 246.19683837890625 13947.697265625 246.20730590820312 33505.68359375 260.1184997558594 16127.33203125 271.2452087402344 14432.705078125 280.9630126953125 10644.5224609375 281.010498046875 11687.4189453125 283.8637390136719 39627.0625 328.1028137207031 20778.146484375 331.7334899902344 9679.1728515625 332.7974548339844 12012.0703125 339.7511901855469 25821.373046875 340.6997375488281 12062.361328125 340.74298095703125 71055.5078125 354.2671813964844 16043.5 469.764404296875 10578.8564453125 474.9736328125 21024.7421875 481.5078430175781 12155.26953125 482.1841125488281 16905.94140625 495.7720947265625 9723.251953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677886 PEPMASS=513.17627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DZTHIGRZJZPRDV-LBPRGKRZSA-N PUBMED=700653.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677886 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677886 SCANS=803 131.2652587890625 7067.80908203125 132.78338623046875 10120.89453125 132.79412841796875 9569.2685546875 132.81727600097656 9126.8974609375 132.8282012939453 8349.0 132.84259033203125 7658.26904296875 132.88734436035156 7154.26513671875 132.90528869628906 8682.4755859375 132.9368896484375 4660.4091796875 132.94894409179688 6512.287109375 132.99508666992188 5610.5283203125 136.69480895996094 4414.75439453125 159.10609436035156 4609.2451171875 166.48159790039062 7041.97509765625 192.33782958984375 10672.9619140625 198.3491668701172 12394.5927734375 198.3714599609375 8462.669921875 198.39486694335938 8975.2548828125 198.4325408935547 14910.56640625 198.45925903320312 9868.3564453125 198.48497009277344 8294.28515625 198.5359344482422 12949.654296875 198.5540771484375 8894.033203125 198.60618591308594 8108.1767578125 198.6290740966797 10523.541015625 198.69976806640625 4991.9130859375 199.41342163085938 8745.3974609375 203.08273315429688 77816.0703125 205.5308074951172 6801.10595703125 238.32115173339844 4966.2783203125 245.0935516357422 357413.96875 260.12713623046875 8456.37109375 267.0749816894531 64795.6484375 271.227294921875 8666.63671875 271.2532958984375 7036.271484375 277.74310302734375 5106.43212890625 280.343017578125 5098.01123046875 280.6983337402344 6373.32763671875 280.8614196777344 5635.41845703125 281.507080078125 5075.10498046875 283.8623962402344 17694.12109375 283.9167175292969 5644.62060546875 328.00262451171875 5207.13525390625 328.2090759277344 6812.8447265625 339.758544921875 11053.5283203125 340.7106018066406 33794.609375 348.97882080078125 5388.7822265625 354.2602844238281 10186.2861328125 446.4904479980469 5188.08984375 462.4492492675781 5885.2314453125 469.5167541503906 5836.5126953125 482.1817626953125 8902.1162109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677887 PEPMASS=222.077011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677887 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677887 SCANS=538 55.18128204345703 5453.2646484375 55.190452575683594 12401.62890625 55.19303512573242 27038.96484375 55.195396423339844 18174.490234375 55.206077575683594 30861.03125 55.20991134643555 14898.6533203125 55.2130241394043 22867.83984375 55.22203826904297 33133.890625 55.22496032714844 25579.255859375 55.22975158691406 14731.0732421875 55.232078552246094 15698.2490234375 55.23476791381836 16578.73828125 55.23960494995117 16731.4140625 55.24601745605469 15791.7529296875 55.25064468383789 7327.294921875 55.25646209716797 22139.705078125 55.2606315612793 8636.7255859375 55.26811599731445 19139.16796875 55.27079391479492 8406.7080078125 55.27237319946289 6505.30224609375 55.27528381347656 7227.43212890625 55.27982711791992 19065.650390625 55.28273010253906 5967.341796875 55.28437042236328 5763.74853515625 55.28730392456055 6200.68310546875 55.2917366027832 14050.07421875 55.29916763305664 4784.9560546875 55.30368423461914 10451.5 55.31560134887695 8005.61328125 62.5556640625 4749.65283203125 64.46446990966797 5769.498046875 67.90786743164062 6649.17333984375 70.03028106689453 16524.6171875 70.88617706298828 13158.263671875 70.88973236083984 15478.8740234375 70.8948745727539 8003.8486328125 70.90670776367188 22614.998046875 70.91046905517578 7844.8798828125 70.91453552246094 10916.1787109375 70.92304992675781 11683.234375 70.9284439086914 22706.328125 70.93192291259766 8058.6337890625 70.93856811523438 10570.025390625 70.94578552246094 12797.1953125 70.95298767089844 5198.8916015625 70.96289825439453 9369.6279296875 70.9736557006836 6883.46435546875 70.97792053222656 10874.2578125 70.9808578491211 9622.720703125 70.9843978881836 7652.11474609375 70.99050903320312 6201.181640625 70.99542999267578 14342.3427734375 70.99944305419922 5288.908203125 71.00749969482422 6209.1728515625 71.01234436035156 9556.1083984375 71.01618194580078 5286.775390625 71.02581787109375 4763.765625 71.02892303466797 4724.82177734375 74.02500915527344 63222.48828125 75.25519561767578 4921.8876953125 82.493408203125 4497.92529296875 85.28233337402344 10905.880859375 85.2878189086914 6534.91064453125 85.2929458618164 5617.95068359375 85.29728698730469 5728.6474609375 91.69424438476562 4074.679931640625 91.970703125 5306.9970703125 94.2485580444336 4496.30029296875 94.37682342529297 7048.39404296875 94.39617919921875 13031.5849609375 94.40392303466797 9069.623046875 94.41104888916016 5805.0068359375 94.42121887207031 12675.8798828125 94.42926025390625 13252.4013671875 94.44155883789062 8330.404296875 94.4530258178711 12674.2509765625 94.4823226928711 6687.259765625 94.49826049804688 7986.71630859375 94.50991821289062 9582.271484375 102.58838653564453 6955.283203125 106.93840789794922 5204.71826171875 107.05050659179688 243486.078125 113.71094512939453 5238.00390625 116.03577423095703 29168.904296875 119.05087280273438 32616.00390625 128.55441284179688 4734.38037109375 131.21304321289062 7771.58154296875 131.82748413085938 7092.01123046875 131.84092712402344 5333.494140625 131.85153198242188 8395.7626953125 131.8739471435547 14484.8193359375 131.88888549804688 7273.20458984375 131.90191650390625 7790.4677734375 131.92958068847656 7095.853515625 131.94110107421875 5435.77392578125 131.96266174316406 6900.97216796875 131.97560119628906 5181.01708984375 131.9849853515625 5644.19970703125 137.6943359375 6001.3134765625 150.47457885742188 4887.7861328125 163.04019165039062 369792.0 166.42694091796875 5045.39697265625 166.6127166748047 5050.2265625 178.08755493164062 594036.3125 178.67723083496094 5782.67822265625 179.36489868164062 10461.880859375 179.59112548828125 5186.42822265625 179.59686279296875 6390.62158203125 179.67726135253906 10026.8134765625 179.70066833496094 5420.04296875 179.70684814453125 7072.625 179.71359252929688 9833.9833984375 179.7279510498047 10472.6640625 179.73696899414062 5894.552734375 179.74375915527344 7405.81494140625 179.75025939941406 9146.462890625 179.75746154785156 11106.76953125 179.77195739746094 8679.1416015625 179.7794189453125 10056.0712890625 179.78787231445312 8501.599609375 179.7938232421875 12995.7548828125 179.80184936523438 8862.03125 179.8087921142578 9883.2958984375 179.81715393066406 8737.26953125 179.82313537597656 12173.4814453125 179.83053588867188 12224.9716796875 179.83851623535156 10235.2431640625 179.84530639648438 12164.3330078125 179.85235595703125 14186.11328125 179.8665313720703 18400.646484375 179.87460327148438 13969.91796875 179.88243103027344 13127.033203125 179.88902282714844 15619.0634765625 179.89637756347656 16765.681640625 179.9033203125 19606.9375 179.91192626953125 15188.9208984375 179.91786193847656 21191.119140625 179.92636108398438 17515.171875 179.9325408935547 23103.32421875 179.9403076171875 22104.228515625 179.94728088378906 25486.89453125 179.954833984375 24436.50390625 179.96279907226562 25112.880859375 179.96914672851562 30320.9375 179.9764404296875 34662.56640625 179.9842071533203 33175.92578125 179.9911346435547 39392.984375 179.99916076660156 37342.625 180.00550842285156 51128.4140625 180.0135498046875 46453.45703125 180.02047729492188 55989.05859375 180.02764892578125 63700.92578125 180.03521728515625 60374.55078125 180.04144287109375 60376.79296875 180.06663513183594 10900301.0 180.09385681152344 60395.40234375 180.10076904296875 63271.7421875 180.10780334472656 62963.60546875 180.11550903320312 50912.234375 180.1222686767578 53402.8046875 180.13009643554688 41247.671875 180.13735961914062 38774.2421875 180.1441650390625 42201.98046875 180.15211486816406 31091.033203125 180.15882873535156 33443.05859375 180.16741943359375 24552.669921875 180.17330932617188 30892.587890625 180.18112182617188 24960.046875 180.1884765625 23121.8359375 180.1955108642578 22858.953125 180.20355224609375 18816.033203125 180.2099151611328 22991.814453125 180.21792602539062 17576.8828125 180.2249755859375 18514.75390625 180.2325439453125 16189.2138671875 180.23912048339844 19351.419921875 180.24777221679688 13216.625 180.25381469726562 16682.39453125 180.26174926757812 13378.673828125 180.26919555664062 12416.6015625 180.27572631835938 15153.3779296875 180.29019165039062 17143.3515625 180.29800415039062 12411.5908203125 180.3063507080078 8995.7041015625 180.31259155273438 11262.1943359375 180.32009887695312 10341.03515625 180.32737731933594 10550.3662109375 180.33447265625 11218.005859375 180.34239196777344 8839.7099609375 180.3490753173828 10506.5595703125 180.36399841308594 8928.0888671875 180.37088012695312 10492.3779296875 180.38670349121094 7898.2255859375 180.39291381835938 9919.4970703125 180.4236602783203 5658.990234375 180.42947387695312 8262.390625 180.43862915039062 5623.490234375 180.4442901611328 8933.958984375 180.45252990722656 6059.17919921875 180.45877075195312 6322.544921875 180.49664306640625 4914.60205078125 180.50265502929688 7708.83447265625 192.275390625 10556.5986328125 196.9456329345703 10865.666015625 196.9816131591797 10349.767578125 197.0103759765625 5691.83544921875 197.03834533691406 11755.8310546875 197.1029815673828 8902.8642578125 197.17617797851562 8676.3623046875 197.18341064453125 8755.833984375 197.2510223388672 6752.38525390625 198.89743041992188 6423.4677734375 199.69696044921875 13170.7958984375 205.6939239501953 6165.826171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677888 PEPMASS=445.161713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677888 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677888 SCANS=541 131.7988739013672 6375.74462890625 131.8072967529297 9445.1005859375 131.819091796875 5724.11669921875 131.84254455566406 9360.1435546875 131.87802124023438 6011.24365234375 131.88906860351562 6750.37158203125 131.89820861816406 7334.31640625 131.91494750976562 6205.6513671875 131.94851684570312 7368.763671875 131.97085571289062 6831.7607421875 132.04188537597656 5027.1484375 137.69203186035156 5120.87158203125 161.6481170654297 4557.703125 163.0402069091797 142678.4375 164.0437469482422 10825.1806640625 166.60977172851562 8996.416015625 171.64646911621094 4642.8017578125 173.5534210205078 6348.03369140625 178.08734130859375 81133.296875 179.09230041503906 7359.814453125 180.03451538085938 10404.1767578125 180.06678771972656 1659038.0 180.1073455810547 9073.9541015625 180.12400817871094 4987.337890625 180.1291961669922 7017.1826171875 181.07012939453125 144534.890625 192.3046417236328 7074.5595703125 196.89041137695312 7730.21240234375 196.9119873046875 12561.46875 196.9462432861328 13975.423828125 196.99832153320312 14432.416015625 197.0198516845703 7482.71630859375 197.05320739746094 7086.603515625 197.07049560546875 9073.5 197.14781188964844 7831.74267578125 197.18959045410156 6556.0205078125 198.89801025390625 7141.7822265625 199.69798278808594 10033.0341796875 205.63087463378906 5022.4052734375 205.69032287597656 8295.82421875 211.99325561523438 5328.97509765625 220.1659393310547 4849.876953125 221.12002563476562 7591.603515625 221.54298400878906 8263.7529296875 221.55445861816406 4838.025390625 221.65109252929688 6065.91455078125 221.6639404296875 8423.888671875 221.68228149414062 8128.34423828125 221.7035675048828 9407.7724609375 221.71774291992188 6708.55810546875 221.7329864501953 13661.939453125 221.7530059814453 12320.99609375 221.766357421875 8355.5546875 221.78224182128906 12958.26953125 221.80206298828125 12524.2080078125 221.81385803222656 12436.958984375 221.83175659179688 14434.0107421875 221.85308837890625 17193.48828125 221.8719482421875 20134.611328125 221.8851776123047 15284.103515625 221.90298461914062 21338.953125 221.92295837402344 22824.828125 221.9340362548828 23733.09765625 221.9512481689453 27848.662109375 221.9636688232422 30935.12890625 221.98297119140625 35263.53125 222.00296020507812 50524.66015625 222.0150604248047 43418.3984375 222.03115844726562 54028.2265625 222.07723999023438 10063829.0 222.119873046875 51638.5546875 222.13157653808594 57457.46875 222.14356994628906 44813.5234375 222.16162109375 40434.1640625 222.1820068359375 35601.37890625 222.20050048828125 26474.994140625 222.2127227783203 25920.037109375 222.2239532470703 20989.5 222.24136352539062 21122.8828125 222.2596435546875 16121.5908203125 222.2730712890625 19012.052734375 222.29205322265625 15039.9990234375 222.31057739257812 13324.99609375 222.32093811035156 13041.4169921875 222.33363342285156 14265.8330078125 222.3509979248047 10198.736328125 222.3630828857422 10653.1220703125 222.3821258544922 11060.8662109375 222.39938354492188 7951.66357421875 222.41351318359375 10307.923828125 222.4319610595703 10047.7431640625 222.45223999023438 7176.4609375 222.4734649658203 6601.15625 222.48460388183594 6676.53759765625 222.50357055664062 8230.3291015625 222.5223846435547 7232.1044921875 222.5442657470703 5455.16650390625 222.5619354248047 5214.3740234375 222.5825653076172 4717.67431640625 222.6038360595703 6768.92236328125 223.08062744140625 946053.9375 223.14462280273438 5162.67333984375 223.15444946289062 4739.81689453125 254.8909149169922 4912.50341796875 260.3260803222656 12397.98828125 271.17999267578125 12551.2236328125 273.6155090332031 7482.8251953125 278.8856201171875 5224.12255859375 280.457275390625 5415.68603515625 280.8183898925781 5720.267578125 281.0588073730469 7236.7197265625 283.75927734375 5425.98876953125 283.86322021484375 16842.35546875 325.65618896484375 5166.64501953125 325.759765625 6065.619140625 325.8284606933594 8477.23046875 325.9465026855469 5511.23779296875 340.01934814453125 11220.8857421875 341.0851745605469 5543.0703125 341.1407165527344 32576.427734375 354.1938171386719 14958.6279296875 371.3449401855469 5514.630859375 457.7470703125 6384.37646484375 458.8781433105469 6130.8115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677889 PEPMASS=467.143616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677889 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677889 SCANS=543 131.81536865234375 8022.0126953125 131.8318328857422 6570.03515625 131.84254455566406 7168.03759765625 131.85801696777344 12872.2119140625 131.8898468017578 8796.259765625 131.89901733398438 7255.20751953125 131.91212463378906 8133.53125 131.92628479003906 8214.7919921875 131.9584197998047 6994.900390625 131.96905517578125 8345.841796875 137.6928253173828 4754.04052734375 142.5266571044922 4952.6416015625 163.0398406982422 53788.85546875 164.92408752441406 4931.1875 166.61041259765625 7146.27734375 173.55712890625 7644.9814453125 178.0872344970703 14867.849609375 180.06671142578125 375199.78125 192.30824279785156 7105.2197265625 196.87948608398438 6929.54541015625 196.900390625 6836.962890625 196.9293975830078 8501.5966796875 196.96026611328125 11954.123046875 196.98129272460938 5784.81494140625 197.0167694091797 16594.91796875 197.03680419921875 6750.8017578125 197.06065368652344 6419.669921875 197.08311462402344 13639.7451171875 197.10269165039062 4696.46337890625 197.1258087158203 10353.5087890625 197.16256713867188 10881.2021484375 197.24269104003906 10638.3740234375 198.8979949951172 7932.3330078125 199.69808959960938 12530.1416015625 200.93394470214844 5871.06103515625 205.691162109375 9234.5732421875 222.0416717529297 7620.86083984375 222.0770721435547 1334091.0 226.04541015625 5662.4072265625 239.74029541015625 6265.39404296875 244.05902099609375 153702.515625 271.18597412109375 14498.083984375 276.7791442871094 4613.24609375 280.47235107421875 6003.15869140625 283.8619384765625 15166.921875 284.1558532714844 4964.34912109375 325.601318359375 7123.28369140625 325.67547607421875 13133.70703125 325.8131408691406 7370.91943359375 330.7392272949219 5228.5498046875 333.8056335449219 4927.345703125 340.0213623046875 12243.4853515625 341.1452331542969 28064.55859375 341.2568054199219 5287.072265625 354.2015686035156 17527.59375 410.7851257324219 7385.2841796875 445.07080078125 4802.0927734375 462.80621337890625 12691.20703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677890 PEPMASS=222.076996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677890 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677890 SCANS=535 55.228172302246094 11739.80078125 55.23130416870117 7994.5576171875 55.23442459106445 10415.56640625 55.239715576171875 27133.24609375 55.246726989746094 11214.3916015625 55.25069046020508 29906.10546875 55.2529296875 30438.166015625 55.257625579833984 14708.6015625 55.25990295410156 21120.94140625 55.26229476928711 14942.5185546875 55.264869689941406 18360.0078125 55.26766586303711 14267.787109375 55.27165222167969 21080.498046875 55.275577545166016 22567.640625 55.27877426147461 14937.4638671875 55.283878326416016 13484.142578125 55.28877258300781 15146.12109375 55.29616165161133 17979.328125 55.299190521240234 7481.8212890625 55.30180358886719 13004.12109375 55.30842590332031 13367.830078125 55.311134338378906 10020.2578125 55.314414978027344 13586.390625 55.3177375793457 11640.5791015625 55.32112121582031 10284.2294921875 55.323150634765625 10383.34375 55.32649612426758 8143.79150390625 55.32931137084961 7724.560546875 55.33308792114258 6617.2451171875 55.33504104614258 7493.8896484375 55.33824157714844 8166.94091796875 55.34127426147461 8236.6142578125 55.34483337402344 5070.22412109375 55.34716796875 6862.31396484375 55.350379943847656 5878.021484375 66.65530395507812 4644.216796875 70.0301284790039 11933.2119140625 70.94772338867188 13758.1279296875 70.9565658569336 8927.220703125 70.96234893798828 9288.9541015625 70.96640014648438 20618.509765625 70.97293090820312 10644.134765625 70.97650909423828 12524.4658203125 70.97920227050781 9615.892578125 70.98307037353516 10783.4609375 70.98697662353516 6708.82958984375 70.99296569824219 11311.5595703125 70.9996109008789 12934.2158203125 71.00546264648438 6305.45849609375 71.01203918457031 11632.33203125 71.01842498779297 11847.638671875 71.02230072021484 7698.91357421875 71.02986145019531 15365.2822265625 71.03321838378906 5338.2685546875 71.03886413574219 8156.7744140625 71.04741668701172 9368.0322265625 71.05077362060547 5558.17626953125 71.05538177490234 8228.556640625 71.06490325927734 8655.73828125 74.0250015258789 52490.0 77.10684204101562 5388.03857421875 85.29242706298828 14746.4873046875 85.30570983886719 7005.06298828125 85.62960052490234 5136.80029296875 93.03394317626953 7580.47412109375 94.44771575927734 5552.93115234375 94.45376586914062 6237.35400390625 94.45967864990234 5976.85107421875 94.46842193603516 9151.14453125 94.47535705566406 15713.26953125 94.48212432861328 13275.56640625 94.49073791503906 5555.73046875 94.49571228027344 13554.1181640625 94.50172424316406 10289.76953125 94.51227569580078 7734.47705078125 94.52703094482422 8613.443359375 94.53607940673828 6515.67919921875 94.54698944091797 8532.6162109375 94.56211853027344 7100.0537109375 94.57382202148438 11787.5458984375 94.58563995361328 5587.58935546875 94.60101318359375 9910.3798828125 94.62728881835938 7834.5673828125 97.1929702758789 4594.77685546875 98.02490234375 9758.16015625 107.05044555664062 204890.28125 114.0283432006836 5750.8857421875 116.03558349609375 30020.97265625 119.05057525634766 23583.345703125 120.99191284179688 5969.0927734375 129.16236877441406 4838.96728515625 131.94012451171875 6688.37890625 131.95272827148438 11364.6591796875 131.9751434326172 10822.8427734375 131.99636840820312 6918.93701171875 132.02439880371094 7941.50146484375 132.04246520996094 7171.37451171875 132.06143188476562 7911.8671875 132.09840393066406 4728.96533203125 132.10423278808594 6448.96923828125 132.182861328125 5026.01806640625 163.0400390625 343328.90625 166.60763549804688 6457.08935546875 173.55296325683594 5546.462890625 178.08746337890625 544004.5 179.65487670898438 9359.623046875 179.6785888671875 4898.353515625 179.68446350097656 7515.79638671875 179.72103881835938 9295.701171875 179.73631286621094 6277.244140625 179.7427520751953 8570.6806640625 179.75743103027344 9808.6181640625 179.7666778564453 8180.19775390625 179.7716827392578 10100.5595703125 179.77955627441406 7922.119140625 179.7935791015625 12805.359375 179.80809020996094 11606.0849609375 179.82244873046875 12560.7353515625 179.83135986328125 10086.220703125 179.8374786376953 12852.9736328125 179.85214233398438 12465.0400390625 179.86036682128906 11768.9111328125 179.86672973632812 15780.4052734375 179.87469482421875 12009.060546875 179.88865661621094 15548.9853515625 179.89614868164062 16719.232421875 179.904052734375 14806.55078125 179.91104125976562 17307.833984375 179.9178466796875 20022.6015625 179.92694091796875 15159.626953125 179.9327850341797 20024.3671875 179.93988037109375 22405.810546875 179.94778442382812 20220.435546875 179.95510864257812 21721.587890625 179.96200561523438 25630.20703125 179.9691619873047 28968.8359375 179.97695922851562 28036.275390625 179.98403930664062 30705.041015625 179.99143981933594 33809.91015625 179.99844360351562 39413.80859375 180.00619506835938 40915.234375 180.01296997070312 47966.0703125 180.02085876464844 47206.5703125 180.02879333496094 52138.55078125 180.03436279296875 73267.96875 180.04733276367188 33645.37109375 180.0665283203125 10360862.0 180.09278869628906 73056.078125 180.1024627685547 49568.53515625 180.107421875 58929.97265625 180.11514282226562 50862.5625 180.1227264404297 43114.37890625 180.1294403076172 45746.1015625 180.1382598876953 31425.037109375 180.14402770996094 36956.12109375 180.15179443359375 31296.470703125 180.15902709960938 28652.265625 180.16677856445312 24196.376953125 180.17347717285156 26043.876953125 180.1812286376953 22467.099609375 180.1880340576172 24766.1875 180.20220947265625 25829.09375 180.2111053466797 15349.9072265625 180.21786499023438 16202.6875 180.22463989257812 18447.33984375 180.23202514648438 17008.107421875 180.24012756347656 12781.7724609375 180.24725341796875 13091.033203125 180.2537841796875 15578.5673828125 180.26153564453125 13101.0361328125 180.26902770996094 11842.8662109375 180.27597045898438 12796.384765625 180.29026794433594 12666.1142578125 180.29800415039062 11157.0751953125 180.30581665039062 9401.763671875 180.3127899169922 9376.5068359375 180.32009887695312 9523.5849609375 180.32716369628906 10614.90625 180.334716796875 9032.1220703125 180.34254455566406 8307.876953125 180.34925842285156 9452.5048828125 180.3566436767578 8390.259765625 180.36376953125 8297.8408203125 180.37115478515625 7889.4677734375 180.3798828125 6423.4931640625 180.38543701171875 9042.376953125 180.39990234375 11028.9775390625 180.76727294921875 9771.3857421875 192.30374145507812 10652.4658203125 197.0916748046875 10803.8115234375 197.13772583007812 9803.556640625 197.16888427734375 12473.15625 197.19691467285156 6964.80322265625 197.21310424804688 6215.93359375 197.226806640625 6777.736328125 197.26583862304688 11833.42578125 197.34896850585938 9595.4736328125 198.89007568359375 7982.57861328125 199.69183349609375 13086.0751953125 205.68685913085938 6906.53173828125 END IONS BEGIN IONS TITLE=CCMSLIB00006677891 PEPMASS=445.161346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677891 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677891 SCANS=539 131.95274353027344 7293.85986328125 131.96417236328125 9733.7265625 131.98744201660156 8143.31494140625 132.0132598876953 4956.19873046875 132.02267456054688 7664.3115234375 132.03123474121094 5705.27783203125 132.05581665039062 9594.3203125 132.10418701171875 9719.541015625 132.1479949951172 5536.1787109375 137.69674682617188 6142.34423828125 141.07382202148438 5189.130859375 163.04006958007812 136605.4375 164.0436248779297 16282.921875 168.39892578125 4993.29052734375 171.3402862548828 4816.35498046875 178.08737182617188 70203.90625 179.09019470214844 7553.0791015625 180.0341796875 13351.1875 180.06663513183594 1573519.375 180.11558532714844 6560.63623046875 180.12217712402344 6709.7978515625 181.06988525390625 127929.9921875 192.1914520263672 5283.17724609375 197.09121704101562 5368.423828125 197.10989379882812 11595.205078125 197.13180541992188 9693.14453125 197.15065002441406 8146.84912109375 197.18739318847656 10359.23046875 197.21414184570312 8083.37890625 197.2778778076172 11277.8369140625 197.34078979492188 4657.78515625 197.35780334472656 10696.814453125 197.4386444091797 7354.30517578125 198.8895721435547 5846.4443359375 199.6917724609375 11899.1640625 205.69320678710938 6668.44091796875 221.12338256835938 10601.29296875 221.52174377441406 5951.3818359375 221.53358459472656 7455.98583984375 221.5516815185547 6683.84619140625 221.57008361816406 5207.818359375 221.58364868164062 5609.0673828125 221.60166931152344 5499.76806640625 221.61087036132812 6735.708984375 221.62054443359375 7367.88671875 221.63388061523438 5657.24560546875 221.6486358642578 5217.5693359375 221.661376953125 7726.455078125 221.66966247558594 6377.3349609375 221.6832275390625 6445.28466796875 221.6935272216797 7194.55224609375 221.71180725097656 13727.958984375 221.73219299316406 11017.3779296875 221.74575805664062 8415.765625 221.7613525390625 12913.892578125 221.7830810546875 14487.0078125 221.8013153076172 11012.4306640625 221.80905151367188 10280.9873046875 221.82159423828125 12621.712890625 221.8431396484375 14046.8486328125 221.861572265625 14730.9765625 221.88174438476562 19387.580078125 221.90013122558594 16014.2421875 221.90975952148438 17350.328125 221.922607421875 23310.986328125 221.9398956298828 21115.16796875 221.9520721435547 27882.349609375 221.97059631347656 29280.1796875 221.98223876953125 34626.94140625 222.001953125 39348.52734375 222.01953125 43945.62890625 222.03225708007812 57185.60546875 222.07704162597656 9961534.0 222.11790466308594 45115.5625 222.13058471679688 51127.3203125 222.1496124267578 41569.66015625 222.17901611328125 29607.646484375 222.19117736816406 30588.365234375 222.20913696289062 22229.853515625 222.22030639648438 21715.26953125 222.2403564453125 19762.30078125 222.24942016601562 17799.080078125 222.2808837890625 15806.7890625 222.3022918701172 15972.955078125 222.32156372070312 15120.74609375 222.34217834472656 12933.916015625 222.3617706298828 13189.4794921875 222.3824005126953 10551.361328125 222.40231323242188 14249.291015625 222.42202758789062 8435.8017578125 222.44200134277344 11221.439453125 222.4613800048828 7966.796875 222.47088623046875 7430.68115234375 222.4838104248047 8558.9873046875 222.5023651123047 11066.3681640625 222.52133178710938 5360.45361328125 222.5290985107422 5354.7666015625 222.54376220703125 7190.390625 222.6020965576172 5512.0439453125 222.61460876464844 4868.60205078125 223.0804443359375 955461.0 223.12490844726562 7552.10546875 232.5592803955078 4588.64306640625 260.33251953125 7974.45556640625 263.9265441894531 4834.7802734375 271.1475524902344 15148.75390625 281.3455810546875 4795.6171875 281.63751220703125 5376.9189453125 283.86309814453125 18129.65625 325.7810974121094 6324.1865234375 325.9468688964844 8734.0458984375 326.07000732421875 6007.96826171875 326.24041748046875 5658.6728515625 326.2721862792969 4189.3974609375 340.02606201171875 14924.978515625 341.01739501953125 6116.37255859375 341.0732116699219 5350.1259765625 341.1221008300781 35552.73828125 354.1507568359375 15612.4296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677892 PEPMASS=467.143372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677892 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677892 SCANS=541 131.9854278564453 5517.1279296875 131.9947967529297 11210.6728515625 132.01158142089844 8573.064453125 132.02987670898438 11185.9072265625 132.05435180664062 8839.3603515625 132.0826416015625 12560.1884765625 132.10484313964844 6499.7294921875 132.1773223876953 4696.06982421875 162.90301513671875 5808.052734375 163.03955078125 45064.79296875 178.08709716796875 11552.3837890625 180.06654357910156 330966.3125 192.29965209960938 7905.31591796875 197.156494140625 6563.23583984375 197.16714477539062 11850.6279296875 197.19674682617188 7467.091796875 197.24948120117188 10521.90234375 197.2830810546875 10456.5263671875 197.31394958496094 10245.4560546875 197.3291473388672 6898.67138671875 197.35104370117188 7072.22021484375 197.4022979736328 11399.64453125 197.4828338623047 8175.22412109375 198.8892822265625 7322.7353515625 199.69125366210938 11663.4169921875 205.6875762939453 7827.478515625 222.0769805908203 1116119.875 244.05894470214844 132318.046875 250.37660217285156 5255.2822265625 251.8579864501953 4958.09130859375 253.66146850585938 4696.51123046875 260.3212890625 11438.8525390625 271.1825256347656 9271.9873046875 273.6123352050781 6424.94384765625 279.7836608886719 5758.51318359375 280.77886962890625 6536.3671875 283.863525390625 16921.169921875 318.5088195800781 5241.12353515625 325.8949279785156 7765.68701171875 326.0755615234375 9675.2431640625 326.2210388183594 4717.7646484375 340.01715087890625 11247.2646484375 341.13287353515625 34889.98046875 354.1969299316406 9971.212890625 384.05377197265625 5278.611328125 384.5364685058594 6705.962890625 426.6661376953125 6027.38232421875 433.5333251953125 5192.05419921875 462.8008117675781 7319.8515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677893 PEPMASS=222.077179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677893 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677893 SCANS=522 51.4260368347168 5253.35498046875 55.23454666137695 6328.6640625 55.237648010253906 11269.9765625 55.241580963134766 17181.7734375 55.2447624206543 21329.91796875 55.249290466308594 16758.869140625 55.25652313232422 32598.46875 55.25973129272461 19902.990234375 55.26292419433594 11373.3837890625 55.26803970336914 25409.447265625 55.271324157714844 34272.44921875 55.274967193603516 12473.3076171875 55.27873992919922 16636.287109375 55.28099822998047 12304.724609375 55.287506103515625 19798.080078125 55.291751861572266 15968.81640625 55.29588317871094 15626.1181640625 55.29885482788086 9690.7529296875 55.303497314453125 12733.0224609375 55.308135986328125 20148.654296875 55.31248092651367 8282.61328125 55.31590270996094 7537.12158203125 55.32028579711914 14724.8974609375 55.324703216552734 13988.5166015625 55.33198165893555 12107.76171875 55.336788177490234 9093.759765625 55.34294128417969 8384.6142578125 55.34840393066406 10107.896484375 55.35521697998047 5393.755859375 55.36075210571289 5888.1220703125 55.36830139160156 5265.2060546875 58.52146530151367 4236.6640625 58.9832878112793 4131.8642578125 70.93859100341797 6443.80810546875 70.9521484375 5763.21484375 70.9548110961914 4928.0048828125 70.95789337158203 5975.5771484375 70.96251678466797 6849.2041015625 70.96501922607422 7189.501953125 70.96979522705078 23516.189453125 70.974365234375 13222.0146484375 70.97945404052734 11434.6865234375 70.98727416992188 22052.66796875 70.9914779663086 12512.36328125 70.99972534179688 5422.8203125 71.00778198242188 12318.552734375 71.01423645019531 13634.697265625 71.02661895751953 9170.533203125 71.03026580810547 8024.8095703125 71.03817749023438 7698.052734375 71.0453109741211 15010.6416015625 71.06376647949219 8808.5849609375 71.08100128173828 8220.7802734375 71.08735656738281 4674.65771484375 71.09769439697266 5172.14794921875 73.5231704711914 4745.365234375 85.27318572998047 16567.146484375 85.80162811279297 4635.25146484375 88.98231506347656 5783.0107421875 93.50958251953125 4882.203125 94.46796417236328 6918.42626953125 94.4791259765625 11130.0361328125 94.48417663574219 7808.4560546875 94.49343872070312 11531.0498046875 94.49983978271484 6300.044921875 94.50623321533203 19368.4453125 94.51604461669922 8491.802734375 94.52606201171875 4446.84716796875 94.53709411621094 12224.625 94.54714965820312 10614.60546875 94.57113647460938 8737.6025390625 94.5965805053711 10692.5712890625 94.62293243408203 12058.1923828125 94.6505126953125 5863.1455078125 114.06182861328125 4378.00537109375 130.32601928710938 4495.88427734375 131.2501678466797 6697.556640625 131.92739868164062 5604.98291015625 131.9534912109375 6955.76953125 131.96583557128906 7905.22021484375 131.97882080078125 11189.7353515625 131.99456787109375 11769.21875 132.03594970703125 7361.95703125 132.05531311035156 5233.0478515625 132.09510803222656 6348.41943359375 132.1282501220703 7058.40625 133.95274353027344 4511.39306640625 135.96482849121094 4788.74462890625 137.8136749267578 5832.93115234375 145.34263610839844 4741.0869140625 148.60165405273438 4939.853515625 162.22390747070312 4593.958984375 163.0409698486328 9283.166015625 166.61351013183594 7239.32177734375 178.08721923828125 22290.81640625 180.06654357910156 344899.625 181.970947265625 4975.92431640625 197.12918090820312 11313.251953125 197.16470336914062 10511.126953125 197.20840454101562 10457.3330078125 197.26841735839844 7427.6064453125 197.2827911376953 8792.0888671875 197.30567932128906 7846.78125 197.32386779785156 11659.4482421875 197.40670776367188 8980.3388671875 198.8801727294922 6810.9951171875 199.6840362548828 10456.2470703125 201.18223571777344 5164.97509765625 205.694580078125 7891.78515625 214.4816436767578 5877.677734375 228.1530303955078 4513.87255859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677894 PEPMASS=445.161438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677894 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677894 SCANS=528 115.11907196044922 4466.53369140625 126.85954284667969 5104.21533203125 131.24400329589844 6535.6142578125 131.96522521972656 5581.7333984375 131.99899291992188 10082.173828125 132.01104736328125 6349.8408203125 132.0202178955078 10710.53515625 132.04063415527344 9057.947265625 132.11358642578125 10106.5810546875 132.12657165527344 5692.77099609375 132.15811157226562 7311.29296875 148.2641143798828 4956.97021484375 163.0400848388672 124907.6015625 164.04421997070312 6906.70703125 164.13743591308594 4757.47900390625 169.04335021972656 5169.85205078125 178.0873565673828 70544.328125 178.61378479003906 5065.88037109375 180.02073669433594 6917.201171875 180.0272216796875 7680.95703125 180.06668090820312 1491284.0 180.1002960205078 8627.6123046875 181.0699920654297 92602.0546875 192.26744079589844 4544.916015625 192.32217407226562 5325.087890625 197.1134033203125 8997.298828125 197.17202758789062 5868.4892578125 197.1926727294922 15562.7138671875 197.24575805664062 6247.54443359375 197.26681518554688 7646.23779296875 197.30148315429688 10717.091796875 197.3558349609375 6393.158203125 197.38182067871094 10034.3017578125 198.88168334960938 10220.703125 199.68690490722656 11004.56640625 205.69972229003906 11398.501953125 221.66099548339844 6157.01708984375 221.6726531982422 6817.5830078125 221.68392944335938 8135.638671875 221.7212371826172 8495.4501953125 221.7319793701172 8165.00390625 221.7601776123047 8650.6884765625 221.7818603515625 10818.5810546875 221.80166625976562 12155.365234375 221.8185272216797 9242.845703125 221.83108520507812 13691.34375 221.843505859375 13162.5830078125 221.85455322265625 11681.3955078125 221.87197875976562 20351.462890625 221.89195251464844 15866.1435546875 221.90948486328125 16571.623046875 221.92095947265625 21174.32421875 221.93331909179688 21616.37890625 221.95167541503906 25180.1953125 221.97267150878906 31535.02734375 221.99107360839844 32490.779296875 222.00148010253906 39334.27734375 222.02847290039062 43860.9296875 222.03994750976562 47548.12109375 222.07705688476562 9386473.0 222.12164306640625 54600.8046875 222.13973999023438 40705.625 222.1591796875 34190.82421875 222.1696319580078 30995.876953125 222.20050048828125 25255.19921875 222.2384033203125 16660.59375 222.25091552734375 17890.875 222.2726287841797 16092.6259765625 222.29151916503906 17292.29296875 222.3055419921875 10909.7783203125 222.31283569335938 11068.8564453125 222.331298828125 15742.078125 222.34371948242188 10648.7119140625 222.36050415039062 8732.8037109375 222.38063049316406 8252.775390625 222.40284729003906 9275.6171875 222.42198181152344 10651.5068359375 222.43519592285156 6991.87890625 222.45091247558594 6449.3955078125 222.4720458984375 8366.85546875 222.48435974121094 5870.63671875 222.52195739746094 7010.99462890625 222.53384399414062 5637.5029296875 222.55198669433594 7278.34765625 222.56422424316406 7171.271484375 222.5819091796875 6379.70166015625 222.59425354003906 6222.98095703125 223.08050537109375 611412.125 260.3360900878906 9119.158203125 271.2022705078125 16265.958984375 273.6115417480469 6815.11181640625 278.13592529296875 4738.8310546875 278.15576171875 4715.9111328125 283.8641662597656 17736.173828125 302.234130859375 5144.6689453125 320.4429626464844 5442.04931640625 325.94921875 6218.4384765625 326.022705078125 4751.734375 326.1768798828125 6758.8818359375 340.034912109375 13844.5205078125 341.07977294921875 31165.8828125 349.8235778808594 4991.5927734375 354.2236328125 17054.044921875 410.8108825683594 7571.6611328125 433.5799255371094 6851.5830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677895 PEPMASS=467.143372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677895 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677895 SCANS=530 115.52288818359375 4858.85546875 131.23941040039062 5985.20166015625 131.9399871826172 4676.5224609375 131.98060607910156 9471.4287109375 132.00088500976562 6600.63330078125 132.03115844726562 6546.49169921875 132.0423583984375 10702.4697265625 132.06903076171875 8981.46875 132.1255645751953 6034.169921875 132.1444854736328 6102.22607421875 139.74644470214844 4942.783203125 163.04039001464844 48635.203125 166.61361694335938 6022.34375 175.9166717529297 4361.138671875 178.0869598388672 14759.056640625 180.06651306152344 337020.0 192.31443786621094 10461.1728515625 197.13473510742188 12178.8408203125 197.1525421142578 12727.7041015625 197.2265167236328 14416.548828125 197.2500457763672 7016.43310546875 197.29408264160156 13092.25 197.3169708251953 12940.9990234375 197.37527465820312 10310.77734375 197.45233154296875 6064.3369140625 198.88003540039062 8011.7158203125 199.68423461914062 13482.296875 203.6093292236328 5024.4375 205.6953887939453 7323.28369140625 222.07701110839844 1117978.0 226.04721069335938 6752.642578125 244.05906677246094 138395.9375 256.94024658203125 5033.71435546875 260.336181640625 9783.6494140625 271.1953125 17885.876953125 273.61285400390625 6241.67529296875 275.4961242675781 5227.0478515625 275.7255554199219 4979.630859375 283.86309814453125 17652.837890625 326.0018615722656 7118.59326171875 326.02557373046875 8217.9580078125 326.3130798339844 4570.689453125 340.0267639160156 13790.7685546875 341.078125 35858.921875 354.2147521972656 16434.708984375 369.2718811035156 5705.95947265625 410.79925537109375 8187.2333984375 462.81341552734375 8367.1171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677896 PEPMASS=222.077698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677896 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677896 SCANS=523 53.16828536987305 6624.658203125 55.84068298339844 6581.50537109375 55.84391403198242 8740.13671875 55.84716033935547 9291.4775390625 55.852569580078125 15635.515625 55.85682678222656 23244.720703125 55.86040115356445 17196.240234375 55.86537170410156 18537.685546875 55.869258880615234 38196.67578125 55.87265396118164 20133.46875 55.8757209777832 19935.640625 55.878631591796875 29162.77734375 55.88151168823242 13678.5556640625 55.885013580322266 21335.486328125 55.88942337036133 28124.279296875 55.89271926879883 12238.263671875 55.8972282409668 12003.2236328125 55.90003967285156 7916.18115234375 55.90270233154297 15844.45703125 55.905208587646484 7711.22021484375 55.909061431884766 18064.068359375 55.91438674926758 10722.1962890625 55.91727828979492 15170.794921875 55.921627044677734 12295.27734375 55.92628479003906 12611.46484375 55.92945098876953 13288.3837890625 55.93355941772461 13338.15234375 55.93836212158203 13068.08203125 55.94171142578125 13376.779296875 55.9452018737793 10451.0634765625 55.95003890991211 11696.2861328125 55.95379638671875 11328.6669921875 55.96244812011719 7039.34765625 55.96561813354492 8204.1005859375 63.94154357910156 4809.9013671875 67.3895492553711 5366.2646484375 70.03026580810547 16529.8828125 70.52660369873047 4358.0888671875 71.73350524902344 7593.77783203125 71.73882293701172 9962.4296875 71.74270629882812 11497.1875 71.74987030029297 9982.5888671875 71.75396728515625 11748.6884765625 71.75751495361328 19508.37109375 71.761962890625 21388.53125 71.76702880859375 12312.1767578125 71.77079010009766 16034.9267578125 71.78121948242188 14655.203125 71.78707885742188 14365.5205078125 71.7921371459961 6820.0517578125 71.79754638671875 12389.8515625 71.81571960449219 11995.748046875 71.8228988647461 13914.8994140625 71.82757568359375 8818.0078125 71.8334732055664 10783.251953125 71.84029388427734 9127.8203125 71.84461975097656 7574.61669921875 71.85125732421875 7957.05517578125 71.86798858642578 7217.24658203125 74.02523803710938 74621.2734375 74.62581634521484 4409.62451171875 76.17244720458984 4449.37109375 82.8891830444336 6543.7666015625 85.15558624267578 18837.083984375 85.18318176269531 5191.521484375 88.94788360595703 4701.25244140625 93.03479766845703 9216.560546875 95.50000762939453 4870.26416015625 95.50716400146484 7188.56005859375 95.52339172363281 7695.07275390625 95.5296630859375 9762.9677734375 95.53545379638672 13961.9287109375 95.54361724853516 11375.4111328125 95.5499267578125 12298.044921875 95.55899810791016 7109.90625 95.56492614746094 11478.9453125 95.57080841064453 6611.09912109375 95.5767593383789 5473.87158203125 95.59069061279297 9638.40625 95.59624481201172 4440.01416015625 95.6036376953125 8576.4404296875 95.61869049072266 13096.1845703125 95.63599395751953 7606.76611328125 95.64610290527344 8202.6796875 95.69990539550781 5826.2431640625 96.14390563964844 5221.02978515625 98.02506256103516 12053.8623046875 107.05071258544922 271303.84375 116.03595733642578 42010.984375 119.05046081542969 35183.0625 131.25135803222656 6915.04638671875 133.4236297607422 11510.287109375 133.44711303710938 8805.392578125 133.46885681152344 6879.1103515625 133.48178100585938 7976.59033203125 133.51573181152344 8642.572265625 133.52468872070312 5015.7626953125 133.54238891601562 7031.998046875 133.5684814453125 5083.115234375 133.6072998046875 7107.45947265625 135.67697143554688 5636.5068359375 163.04061889648438 459132.6875 166.5653839111328 8162.296875 178.0880126953125 721168.25 179.5460968017578 9007.7578125 179.59889221191406 5196.2451171875 179.60455322265625 9531.12890625 179.62127685546875 5938.7529296875 179.62625122070312 12267.8642578125 179.64797973632812 11374.5478515625 179.70761108398438 7894.13037109375 179.71377563476562 10605.228515625 179.7291717529297 9040.3701171875 179.735595703125 13134.060546875 179.74391174316406 10493.5302734375 179.75033569335938 13399.9765625 179.75794982910156 9812.626953125 179.76516723632812 11530.1181640625 179.7721405029297 13427.1796875 179.780029296875 10590.7998046875 179.7870635986328 12625.892578125 179.7940673828125 14196.0751953125 179.80181884765625 12718.484375 179.80856323242188 16517.015625 179.8163299560547 12815.05078125 179.82424926757812 12295.7880859375 179.83026123046875 20024.404296875 179.83837890625 13945.46875 179.84507751464844 18204.71484375 179.8594512939453 20254.73828125 179.86683654785156 26226.18359375 179.8754119873047 15809.197265625 179.8814239501953 20879.751953125 179.8889617919922 21489.310546875 179.89657592773438 19787.244140625 179.9036407470703 22695.509765625 179.9108428955078 24783.021484375 179.91845703125 23967.068359375 179.92544555664062 28202.03125 179.93292236328125 28691.4921875 179.9404296875 26409.841796875 179.94723510742188 34888.62109375 179.95460510253906 35997.89453125 179.96218872070312 33517.65234375 179.96937561035156 37835.3828125 179.97659301757812 42129.28515625 179.9839324951172 45298.76171875 179.9912109375 49962.359375 179.99853515625 54093.89453125 180.00572204589844 60683.29296875 180.01382446289062 54772.28515625 180.02032470703125 79068.78125 180.02772521972656 82232.5078125 180.03497314453125 88152.5859375 180.04214477539062 69356.859375 180.0670166015625 13312878.0 180.09336853027344 74070.484375 180.10079956054688 86219.484375 180.10787963867188 79160.5859375 180.1153564453125 68450.5 180.12240600585938 69875.0390625 180.12994384765625 59100.2109375 180.1371612548828 54537.84375 180.1445770263672 47056.94921875 180.15184020996094 43454.8203125 180.15928649902344 39095.9921875 180.1663360595703 41463.78125 180.17372131347656 37063.3515625 180.18121337890625 31748.005859375 180.18841552734375 32273.94921875 180.1957550048828 29388.900390625 180.20298767089844 29892.392578125 180.21038818359375 25756.546875 180.2174835205078 27192.56640625 180.22512817382812 22795.732421875 180.2321319580078 24601.07421875 180.23985290527344 20042.568359375 180.24668884277344 22578.0078125 180.2550506591797 16754.74609375 180.2610321044922 25886.5390625 180.26950073242188 14238.22265625 180.27703857421875 14758.1513671875 180.2830047607422 22899.44140625 180.29100036621094 15809.482421875 180.29811096191406 16373.33984375 180.3057403564453 14313.6796875 180.3123779296875 18952.7109375 180.32693481445312 16592.3203125 180.3428497314453 10899.333984375 180.34896850585938 16086.890625 180.37899780273438 10625.6005859375 180.3857421875 12807.7001953125 180.40817260742188 9147.2783203125 180.41513061523438 10536.806640625 180.44497680664062 8685.2109375 180.45150756835938 10636.966796875 180.45986938476562 6892.36669921875 180.46630859375 9493.640625 180.76730346679688 14593.9970703125 192.33050537109375 7865.1708984375 198.61366271972656 8038.5029296875 199.28651428222656 8355.533203125 199.3097686767578 12478.9462890625 199.33995056152344 7507.7939453125 199.36424255371094 8939.423828125 199.392578125 9360.2451171875 199.4086456298828 13689.9931640625 199.4298858642578 7092.62060546875 199.4637908935547 9151.6455078125 199.474609375 9068.3349609375 199.51055908203125 10829.5068359375 199.54513549804688 6434.02490234375 199.5591583251953 5039.69189453125 200.72491455078125 5080.8173828125 205.63485717773438 7441.26171875 220.11338806152344 5477.60693359375 223.19346618652344 5015.63330078125 234.1876983642578 5447.37451171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677897 PEPMASS=445.162659 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677897 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677897 SCANS=525 117.77879333496094 4952.875 131.25350952148438 5232.9912109375 133.4004669189453 7132.94384765625 133.42535400390625 10934.416015625 133.43736267089844 7288.78125 133.4467315673828 7824.66455078125 133.47732543945312 8527.67578125 133.49203491210938 9374.0888671875 133.5018768310547 8348.3876953125 133.5175018310547 7456.06640625 133.56044006347656 7778.56396484375 133.6041717529297 6131.6474609375 141.98458862304688 4914.92333984375 163.0404815673828 128915.609375 164.04454040527344 11197.5185546875 178.08770751953125 68320.859375 180.02732849121094 12178.75390625 180.06698608398438 1385371.25 181.0702667236328 123387.34375 192.33343505859375 5146.208984375 198.61473083496094 8335.4150390625 199.301025390625 12414.3369140625 199.3321990966797 5286.81396484375 199.34234619140625 5922.056640625 199.3605499267578 5135.99951171875 199.3900146484375 12528.5888671875 199.40235900878906 13032.2119140625 199.4535369873047 8709.3134765625 199.54014587402344 6219.0078125 199.61000061035156 7756.82958984375 205.64105224609375 8240.3330078125 221.1174774169922 11287.134765625 221.3937225341797 6827.5185546875 221.53384399414062 7062.9521484375 221.54420471191406 5581.71435546875 221.6534881591797 8209.5458984375 221.66542053222656 6972.01611328125 221.67404174804688 9353.1572265625 221.70669555664062 6478.48681640625 221.71469116210938 7156.27099609375 221.73341369628906 14449.9873046875 221.7747802734375 9789.87109375 221.78399658203125 12821.216796875 221.80322265625 15802.1357421875 221.8169403076172 11204.7392578125 221.8246307373047 12965.9453125 221.84422302246094 13515.923828125 221.86346435546875 18546.083984375 221.87567138671875 14580.3212890625 221.88494873046875 15714.2119140625 221.90394592285156 19059.26953125 221.92388916015625 25345.82421875 221.93609619140625 20509.349609375 221.95367431640625 32063.796875 221.97413635253906 32206.501953125 221.98452758789062 36184.19140625 222.00367736816406 47932.3984375 222.02378845214844 60129.76171875 222.0427703857422 61986.4453125 222.07749938964844 9935075.0 222.12301635742188 60646.61328125 222.13494873046875 44843.515625 222.14451599121094 41115.6640625 222.1541290283203 38952.1796875 222.16392517089844 37324.01953125 222.17393493652344 31929.732421875 222.18516540527344 28079.1640625 222.19378662109375 30313.619140625 222.20440673828125 24935.69140625 222.22329711914062 26216.6171875 222.24371337890625 21056.4296875 222.2637481689453 18428.560546875 222.274658203125 15906.4140625 222.28488159179688 14597.42578125 222.29501342773438 12682.8369140625 222.31375122070312 15343.822265625 222.33322143554688 15916.44921875 222.34649658203125 9895.73046875 222.35614013671875 10819.0185546875 222.3639373779297 12369.982421875 222.37579345703125 8800.71875 222.38619995117188 8856.41796875 222.394287109375 9403.572265625 222.4047088623047 9232.7646484375 222.41651916503906 7411.28271484375 222.4270477294922 7311.18505859375 222.43508911132812 8223.7119140625 222.44432067871094 9518.4794921875 222.46456909179688 7128.81396484375 222.4835205078125 9422.150390625 222.50331115722656 5976.5078125 222.51490783691406 6837.69140625 222.5251007080078 7987.9189453125 222.5550537109375 5804.59326171875 222.65264892578125 5158.48046875 222.66500854492188 7469.61572265625 223.044677734375 13936.7587890625 223.0808868408203 900350.3125 223.1255645751953 7204.7841796875 223.13815307617188 5727.65869140625 225.35882568359375 5580.93017578125 260.2621765136719 12273.8779296875 270.3376770019531 5146.732421875 271.2167053222656 11764.048828125 273.61041259765625 8741.2470703125 276.13482666015625 4868.71240234375 279.1420593261719 5336.5439453125 280.0473937988281 6167.21826171875 283.8639221191406 14080.416015625 329.4223937988281 7507.77001953125 329.6033630371094 9957.455078125 329.8870544433594 6455.2861328125 339.9367370605469 11635.2958984375 340.6063232421875 33681.171875 346.3836975097656 4571.79833984375 354.2484436035156 13503.7119140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677898 PEPMASS=467.14389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677898 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677898 SCANS=528 131.24847412109375 6881.45458984375 133.4018096923828 6156.2822265625 133.415283203125 11272.6591796875 133.44329833984375 7803.39306640625 133.458740234375 9468.5419921875 133.49337768554688 7845.15966796875 133.51303100585938 8649.783203125 133.53036499023438 5455.87744140625 146.2576141357422 4452.20068359375 152.8950958251953 5102.837890625 163.04026794433594 41666.3671875 166.56829833984375 5900.1455078125 173.57766723632812 7184.04638671875 178.08688354492188 17738.5078125 180.0668182373047 364962.5 181.07333374023438 6123.61181640625 191.0863494873047 14141.5478515625 191.1081085205078 21628.78515625 191.12246704101562 17891.9765625 191.15615844726562 6954.29345703125 198.6140899658203 9477.556640625 199.27740478515625 8402.0390625 199.32887268066406 11237.5458984375 199.3578643798828 13355.892578125 199.38748168945312 9800.734375 199.40707397460938 13677.37890625 199.419677734375 10724.08984375 199.4604949951172 8262.2099609375 199.4881591796875 7375.29736328125 199.5011749267578 8890.986328125 199.53903198242188 9370.6220703125 205.63897705078125 9114.1396484375 212.6573028564453 5144.33447265625 217.87161254882812 4991.8115234375 222.077392578125 1293131.875 244.05946350097656 161166.03125 251.3661651611328 6470.3125 271.212158203125 10844.7158203125 278.6178283691406 4918.47900390625 279.08538818359375 5488.16015625 280.0407409667969 6126.32958984375 283.86328125 13836.59765625 329.6624755859375 9082.0888671875 329.75244140625 6272.86279296875 339.9333801269531 12279.29296875 340.6339416503906 34433.8984375 354.2388916015625 13731.138671875 384.63330078125 6449.458984375 410.83489990234375 8732.380859375 432.7757263183594 5929.9912109375 462.693359375 9036.841796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677899 PEPMASS=222.077774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677899 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677899 SCANS=516 55.874534606933594 31976.642578125 55.88332748413086 38090.6953125 55.88636779785156 77517.1171875 55.8893928527832 102807.84375 55.89594268798828 46997.24609375 55.89882278442383 149090.59375 55.901004791259766 159427.609375 55.90458679199219 90193.15625 55.90707015991211 74622.6640625 55.91067123413086 35921.06640625 55.91341018676758 73419.8359375 55.91663360595703 214535.8125 55.91923522949219 69398.34375 55.9233283996582 130618.7109375 55.92704391479492 49429.69921875 55.929683685302734 62209.80078125 55.93459701538086 57909.8046875 55.937416076660156 66876.8671875 55.9410285949707 85257.984375 55.95102310180664 71344.8046875 55.9530143737793 85951.3828125 55.95597457885742 26797.552734375 55.96000289916992 74215.796875 55.963077545166016 58144.60546875 55.96544647216797 51222.27734375 55.97228240966797 72973.515625 55.97610855102539 71940.6328125 55.98420333862305 45234.42578125 55.9870491027832 42278.22265625 55.988243103027344 46510.08203125 55.9999885559082 45854.2890625 56.31797790527344 25819.64453125 62.079307556152344 26301.55859375 67.47760009765625 35158.32421875 70.03022766113281 50693.76171875 70.31885528564453 34412.5625 71.77214050292969 30120.90625 71.77619171142578 31030.822265625 71.7806396484375 71551.28125 71.79405212402344 70682.9921875 71.79820251464844 119738.390625 71.8035659790039 57437.9296875 71.81599426269531 90218.9921875 71.82049560546875 112894.7421875 71.83003997802734 93673.4453125 71.83834838867188 41694.921875 71.84095764160156 37087.9453125 71.8510513305664 29819.24609375 71.85575103759766 81431.4609375 71.86043548583984 33284.84375 71.86591339111328 55378.921875 71.87344360351562 47241.3828125 71.8836441040039 54776.69140625 71.89065551757812 45350.41015625 71.90108489990234 31372.11328125 73.07805633544922 22215.82421875 74.0251235961914 231045.59375 81.96320343017578 24647.6171875 83.4091796875 25584.2578125 83.57146453857422 27475.923828125 85.13430786132812 28344.4140625 85.14083099365234 33611.6015625 85.14692687988281 37289.28125 85.15149688720703 40766.21484375 93.03462219238281 32329.564453125 95.56291198730469 23383.400390625 95.58231353759766 52336.33984375 95.59183502197266 38487.27734375 95.59895324707031 22881.87109375 95.60957336425781 83143.640625 95.61664581298828 40732.81640625 95.62637329101562 47611.0703125 95.63008880615234 53140.31640625 95.6427230834961 45391.484375 95.66426849365234 34285.18359375 95.67083740234375 30220.27734375 95.68018341064453 40100.1484375 95.7001724243164 27450.998046875 95.7159423828125 25331.560546875 95.72394561767578 30037.978515625 95.73438262939453 36316.9921875 96.49655151367188 32089.17578125 107.05062103271484 720524.5 116.03579711914062 118019.4921875 119.0504150390625 66229.5 122.6789321899414 23817.134765625 133.49632263183594 23876.3828125 133.53155517578125 58650.1171875 133.54867553710938 60264.0859375 133.5648651123047 35550.41015625 133.58773803710938 33758.17578125 133.5981903076172 52170.36328125 133.623291015625 27883.330078125 133.64427185058594 52414.578125 137.65834045410156 34408.20703125 137.6719207763672 30102.443359375 139.76394653320312 22599.15234375 141.3256378173828 29853.255859375 157.4385986328125 25399.21875 163.0403594970703 1335365.5 170.27256774902344 30922.111328125 178.08775329589844 2005739.25 179.7736358642578 32898.7578125 179.77923583984375 43486.97265625 179.79566955566406 31336.158203125 179.80104064941406 54514.5 179.81570434570312 43440.91796875 179.8313751220703 35570.8828125 179.83758544921875 55814.0703125 179.84632873535156 35825.62109375 179.8520965576172 61722.86328125 179.8665313720703 82457.765625 179.88124084472656 70758.296875 179.8894500732422 53161.6015625 179.8962860107422 65813.359375 179.90399169921875 60646.73046875 179.9104766845703 88878.34375 179.91883850097656 59079.703125 179.9259033203125 68524.8203125 179.93243408203125 98826.828125 179.94061279296875 76057.2109375 179.94728088378906 92630.171875 179.9547576904297 95710.5546875 179.96214294433594 102764.03125 179.9692840576172 115965.7109375 179.97695922851562 112685.765625 179.9838409423828 133977.921875 179.9910888671875 158209.0625 179.9985809326172 155808.046875 180.00607299804688 166157.03125 180.012939453125 218999.484375 180.02073669433594 197436.203125 180.027587890625 253398.046875 180.0348663330078 250761.421875 180.04290771484375 146838.265625 180.06689453125 40397764.0 180.09323120117188 278037.5625 180.1006622314453 252457.015625 180.10842895507812 210220.265625 180.11485290527344 253583.546875 180.1231689453125 159163.734375 180.1296844482422 177628.1875 180.13726806640625 150271.203125 180.1444549560547 141446.046875 180.15211486816406 117911.90625 180.1588592529297 135236.734375 180.1668243408203 98969.4296875 180.17361450195312 110538.078125 180.1809844970703 101127.234375 180.18853759765625 85935.8125 180.1958465576172 82366.3359375 180.20278930664062 85848.2109375 180.21046447753906 71642.8671875 180.21755981445312 71781.28125 180.2256317138672 59184.1328125 180.2318572998047 83339.53125 180.2400665283203 56292.41796875 180.2465362548828 69461.703125 180.26097106933594 71292.2734375 180.27040100097656 39887.55078125 180.27569580078125 60103.94921875 180.2974853515625 64292.37890625 180.37078857421875 50543.42578125 192.32350158691406 53812.35546875 198.6074981689453 40267.66796875 199.3961639404297 62867.73046875 199.43539428710938 49566.34375 199.4708251953125 51147.1875 199.4863739013672 37174.9609375 199.51800537109375 48195.74609375 199.57847595214844 55110.515625 199.6255645751953 31533.3046875 199.66610717773438 47541.859375 199.7489471435547 27309.267578125 199.8241729736328 29716.908203125 205.63693237304688 42843.515625 208.90127563476562 25008.494140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677900 PEPMASS=445.162292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677900 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677900 SCANS=514 115.46331787109375 6802.68896484375 116.36083984375 5170.1279296875 121.35929107666016 5068.513671875 133.5016632080078 7123.7578125 133.5155029296875 8006.3896484375 133.54373168945312 9641.3310546875 133.55738830566406 11257.7724609375 133.57431030273438 10590.7421875 133.60641479492188 7549.9716796875 133.649169921875 6921.435546875 133.65628051757812 6327.4404296875 133.69358825683594 6975.67919921875 133.70101928710938 6466.33349609375 144.127685546875 4877.5703125 161.26275634765625 4800.09765625 163.04022216796875 61779.8671875 163.2587890625 6221.2314453125 166.5624542236328 5096.78076171875 178.08700561523438 36782.609375 180.0669708251953 780117.1875 189.97364807128906 5905.5380859375 192.3604736328125 11980.30078125 198.60604858398438 8137.35546875 199.39694213867188 16712.259765625 199.42532348632812 5904.60595703125 199.45042419433594 9288.7626953125 199.48391723632812 11775.4130859375 199.50135803222656 11835.775390625 199.53048706054688 11531.08984375 199.58990478515625 14087.4638671875 199.61927795410156 5946.33203125 199.65028381347656 8320.5205078125 199.67288208007812 8897.1298828125 205.63987731933594 7215.2958984375 207.5064697265625 5069.26318359375 221.7537078857422 8208.7880859375 221.79518127441406 6508.2548828125 221.8133544921875 11027.5947265625 221.8264617919922 6141.78125 221.8433837890625 10997.228515625 221.85507202148438 8245.044921875 221.86492919921875 8628.7685546875 221.8750762939453 9144.9892578125 221.88475036621094 10210.755859375 221.90371704101562 13565.73828125 221.92372131347656 15642.234375 221.94384765625 16867.52734375 221.96434020996094 18352.611328125 221.97628784179688 18668.85546875 221.98406982421875 24303.1796875 222.0038299560547 29728.2890625 222.02383422851562 38704.109375 222.03570556640625 31358.935546875 222.0426483154297 31681.880859375 222.07754516601562 6407160.0 222.1237335205078 40742.66796875 222.1434326171875 28799.603515625 222.15457153320312 24291.5234375 222.1636962890625 26430.98046875 222.18338012695312 18837.5234375 222.19383239746094 19497.798828125 222.20687866210938 14017.3701171875 222.2136993408203 17195.537109375 222.23379516601562 12858.3642578125 222.24415588378906 12265.462890625 222.2645721435547 10413.6318359375 222.27386474609375 12296.427734375 222.29405212402344 9441.0029296875 222.30567932128906 7688.16748046875 222.31407165527344 8807.7451171875 222.33360290527344 9751.533203125 222.36390686035156 8483.4521484375 222.38095092773438 4849.67529296875 222.39381408691406 8730.435546875 222.41445922851562 5603.0625 222.4243621826172 6262.0751953125 260.2622985839844 8386.0986328125 271.2583923339844 16816.369140625 280.3838195800781 4983.7001953125 280.57183837890625 7303.8515625 281.50531005859375 5215.7236328125 283.8624267578125 15397.2705078125 286.5670471191406 5156.61767578125 316.5482482910156 6301.576171875 329.73126220703125 8302.6240234375 329.8302001953125 6222.67236328125 329.9117736816406 7002.49267578125 329.95452880859375 6598.91650390625 339.93719482421875 14338.3515625 340.611083984375 36340.75 349.001708984375 5853.1748046875 354.299072265625 15368.5751953125 410.89727783203125 8631.6396484375 455.4391174316406 5263.47998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677901 PEPMASS=467.144501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677901 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677901 SCANS=517 131.26112365722656 5063.45068359375 133.5098114013672 10721.29296875 133.51992797851562 7143.255859375 133.5519256591797 11958.458984375 133.56105041503906 7244.4560546875 133.6091766357422 12883.7275390625 133.6273956298828 7246.03076171875 133.65496826171875 7886.14306640625 137.65538024902344 7307.4306640625 157.4539031982422 5351.02197265625 163.0407257080078 40854.98828125 166.56617736816406 8725.4072265625 177.09402465820312 4166.275390625 178.08743286132812 12917.9443359375 180.06680297851562 309291.25 188.50424194335938 4903.630859375 191.06202697753906 5024.55615234375 191.07806396484375 13311.14453125 191.1051483154297 23100.59375 191.11805725097656 23027.41015625 191.13282775878906 18769.837890625 192.34576416015625 5556.47021484375 198.60890197753906 9751.609375 199.39564514160156 13398.0771484375 199.4376983642578 11299.4921875 199.47586059570312 8343.9482421875 199.4944305419922 16097.0576171875 199.51593017578125 7329.16796875 199.55857849121094 8461.931640625 199.572021484375 5093.19921875 199.6028594970703 12425.123046875 199.63681030273438 9722.791015625 199.68438720703125 9440.5966796875 222.0774383544922 1087510.5 240.2635040283203 6677.37744140625 242.08514404296875 5519.38330078125 244.0595703125 114880.03125 260.2572021484375 9895.2041015625 271.1932373046875 6104.2529296875 271.2357177734375 13725.0224609375 280.49322509765625 5214.75830078125 280.6488952636719 8784.640625 280.748779296875 6827.025390625 283.86309814453125 17900.1328125 298.44970703125 4925.46923828125 329.8017272949219 7667.85107421875 331.9902648925781 5358.95458984375 339.9256896972656 11840.80078125 340.26495361328125 6645.05078125 340.5912170410156 30553.451171875 340.7074279785156 5310.0966796875 354.2683410644531 16832.783203125 397.3901672363281 5603.095703125 462.6775817871094 8289.0283203125 END IONS BEGIN IONS TITLE=CCMSLIB00006677902 PEPMASS=222.077591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677902 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677902 SCANS=518 55.944190979003906 5218.38330078125 55.94738006591797 6691.69970703125 55.95620346069336 11186.375 55.9592399597168 20777.04296875 55.9659423828125 7178.44580078125 55.96849822998047 20760.583984375 55.971290588378906 36239.98828125 55.975990295410156 7866.91162109375 55.97993850708008 17083.59375 55.98418426513672 13468.6455078125 55.98760223388672 20625.587890625 55.99212646484375 26479.74609375 55.994754791259766 29741.677734375 55.99773025512695 11425.052734375 55.99924087524414 8276.552734375 56.00328826904297 12768.1416015625 56.005226135253906 6824.80810546875 56.007957458496094 16786.7109375 56.013092041015625 16817.64453125 56.01881408691406 10747.814453125 56.02239990234375 17609.482421875 56.02523422241211 19240.716796875 56.0319938659668 10032.2099609375 56.03511428833008 15425.490234375 56.03730773925781 13597.4033203125 56.043914794921875 6896.216796875 56.04725646972656 14811.3525390625 56.04936981201172 10419.6943359375 56.05644989013672 8146.2900390625 56.059471130371094 12775.9296875 56.068382263183594 7387.64697265625 56.07192611694336 7230.80908203125 56.08358383178711 4881.703125 56.08481216430664 4920.52783203125 56.09762954711914 5285.51318359375 57.709110260009766 4343.71826171875 67.540283203125 4497.888671875 67.80207824707031 4755.46435546875 69.34082794189453 5382.42236328125 69.9880599975586 5275.78955078125 70.030029296875 10622.845703125 71.86953735351562 8484.974609375 71.87316131591797 10305.041015625 71.8796157836914 6738.6005859375 71.88699340820312 19092.08984375 71.89044189453125 18701.619140625 71.8963851928711 7738.53857421875 71.90725708007812 10413.7353515625 71.91360473632812 15778.8056640625 71.91803741455078 14035.1796875 71.92141723632812 15564.5009765625 71.92652893066406 8547.5849609375 71.93347930908203 11535.6962890625 71.93943786621094 7587.435546875 71.94371032714844 6116.28466796875 71.94825744628906 16858.375 71.9532699584961 6937.5478515625 71.95812225341797 4833.55615234375 71.96546936035156 14078.5654296875 71.9721450805664 7981.25634765625 71.9756088256836 7332.91650390625 71.98319244384766 9211.59375 71.98948669433594 6345.193359375 71.99327087402344 6362.22509765625 72.00042724609375 6937.5859375 73.29855346679688 4377.62451171875 74.02513885498047 36836.33203125 82.60726928710938 4743.654296875 85.16345977783203 5711.1943359375 85.16902923583984 6032.07275390625 85.17442321777344 14189.3310546875 85.17945098876953 6300.31884765625 87.86486053466797 4911.26953125 88.44568634033203 4608.76318359375 93.03465270996094 5033.0966796875 95.68443298339844 5245.447265625 95.70462799072266 14797.1298828125 95.71145629882812 8924.38671875 95.71893310546875 8048.83056640625 95.73213958740234 10648.3388671875 95.74061584472656 10019.703125 95.7477035522461 9259.8701171875 95.75827026367188 7323.39013671875 95.76869201660156 13397.814453125 95.77890014648438 6921.5908203125 95.79341888427734 8605.9482421875 95.80017852783203 4983.17431640625 95.81985473632812 9318.81640625 95.82514953613281 8333.560546875 95.8292465209961 5614.44287109375 95.8396987915039 7709.4140625 95.85310363769531 5200.89306640625 95.86434173583984 4999.61181640625 95.87393188476562 5301.06103515625 102.70578002929688 5237.505859375 107.05064392089844 143559.296875 116.03590393066406 21049.443359375 119.05062103271484 12984.34765625 128.6375732421875 5430.9609375 131.2467041015625 9781.236328125 133.65647888183594 8464.6123046875 133.67745971679688 7698.95556640625 133.70144653320312 4514.259765625 133.70791625976562 10039.4384765625 133.71607971191406 7116.45654296875 133.7391815185547 7464.796875 133.7628631591797 11066.009765625 133.8106231689453 6698.67822265625 153.14012145996094 5116.07080078125 157.4370574951172 5231.90234375 163.04049682617188 224470.671875 178.0877685546875 354779.40625 179.78126525878906 6078.61474609375 179.78643798828125 9661.9169921875 179.8885040283203 13752.3564453125 179.91116333007812 10635.275390625 179.9181365966797 12967.8447265625 179.92555236816406 13840.998046875 179.9325714111328 15329.5244140625 179.94114685058594 11367.734375 179.9471435546875 16995.076171875 179.95486450195312 16622.73046875 179.96185302734375 20559.619140625 179.96925354003906 20035.423828125 179.97695922851562 18769.46875 179.98373413085938 24028.181640625 179.9915008544922 22430.259765625 179.99844360351562 27930.896484375 180.00588989257812 29942.28515625 180.01316833496094 33791.87890625 180.02044677734375 37580.5546875 180.02781677246094 41599.8125 180.03494262695312 48561.765625 180.04200744628906 35381.15625 180.0669708251953 7013132.5 180.09341430664062 49551.078125 180.1006622314453 41882.16796875 180.1079864501953 40274.8515625 180.11524963378906 36864.6640625 180.12269592285156 31759.04296875 180.1298065185547 32027.6875 180.13734436035156 25263.6796875 180.14443969726562 25656.345703125 180.15170288085938 24558.96875 180.15956115722656 18986.62890625 180.16607666015625 24106.712890625 180.17420959472656 15112.8271484375 180.18115234375 14765.9326171875 180.18841552734375 15231.5126953125 180.19546508789062 16606.19140625 180.20327758789062 12324.7060546875 180.21043395996094 12369.513671875 180.21759033203125 12906.361328125 180.224853515625 12713.3310546875 180.23252868652344 11760.85546875 180.2393035888672 10933.8740234375 180.25497436523438 7926.9814453125 180.26107788085938 12527.5654296875 180.27569580078125 12034.083984375 180.29225158691406 5606.60205078125 180.29766845703125 8614.4921875 192.32481384277344 9477.1123046875 198.59408569335938 7706.27783203125 199.3795166015625 9623.4384765625 199.66510009765625 8970.4658203125 199.68856811523438 5589.15869140625 199.72357177734375 14267.7099609375 199.74990844726562 9799.6181640625 199.77835083007812 6839.10888671875 199.79849243164062 8793.85546875 199.82557678222656 8877.9833984375 199.84901428222656 10755.1533203125 199.89083862304688 7997.2255859375 199.9314422607422 9108.2529296875 199.9898223876953 5338.515625 200.00950622558594 6396.14697265625 205.61720275878906 9410.8291015625 214.28790283203125 6803.28564453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677903 PEPMASS=445.16272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677903 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677903 SCANS=526 110.42413330078125 5400.30126953125 115.42695617675781 4595.0751953125 116.2945327758789 5161.40185546875 131.25149536132812 7903.31982421875 133.68392944335938 6437.65234375 133.70018005371094 7613.599609375 133.7101593017578 11442.2958984375 133.7284393310547 9633.73046875 133.7547607421875 9921.0263671875 133.78668212890625 6573.1357421875 133.8148651123047 7969.1025390625 133.86181640625 4843.9423828125 138.15687561035156 5214.2724609375 138.4839630126953 5005.5703125 163.04042053222656 118428.453125 164.04318237304688 10036.1259765625 166.5480194091797 9053.5068359375 173.58103942871094 9750.1015625 178.08743286132812 65067.09765625 180.03530883789062 7843.75927734375 180.04190063476562 10565.251953125 180.06704711914062 1468576.875 180.1306915283203 5960.54931640625 180.13648986816406 7859.70703125 181.0704345703125 126138.609375 181.55569458007812 4857.3466796875 192.32986450195312 10321.1923828125 193.11807250976562 5253.9521484375 199.38116455078125 9591.83984375 199.72483825683594 11030.3701171875 199.7552490234375 6943.1630859375 199.7998809814453 15852.6640625 199.85671997070312 6829.216796875 199.8899383544922 7695.1357421875 199.9122314453125 10858.3251953125 199.94544982910156 6426.14306640625 199.97482299804688 8939.9443359375 199.99473571777344 7465.3173828125 200.0573272705078 5559.45703125 205.61541748046875 7400.671875 218.99563598632812 5906.44580078125 221.1172332763672 10673.1728515625 221.59371948242188 9123.873046875 221.6835174560547 10714.3828125 221.70187377929688 10381.1484375 221.7138671875 13311.98046875 221.73187255859375 7019.38916015625 221.74407958984375 13111.5986328125 221.75503540039062 10670.6982421875 221.7735595703125 12581.6171875 221.79290771484375 13171.646484375 221.80577087402344 10693.6318359375 221.8155059814453 11281.0498046875 221.82472229003906 12641.3896484375 221.8349609375 12682.0810546875 221.8451690673828 12934.142578125 221.85670471191406 13339.5576171875 221.8644256591797 16043.244140625 221.87445068359375 16832.69921875 221.8945770263672 18007.759765625 221.9046630859375 19022.798828125 221.9166259765625 18413.58984375 221.9242401123047 22357.005859375 221.9444580078125 25022.52734375 221.9565887451172 24912.546875 221.9650115966797 29882.298828125 221.97457885742188 32033.087890625 221.99441528320312 39578.76171875 222.00692749023438 40132.59765625 222.0145263671875 49126.96875 222.02578735351562 48939.9296875 222.0428009033203 67007.8046875 222.07760620117188 10102790.0 222.12356567382812 51533.3515625 222.13392639160156 50616.2578125 222.14427185058594 43974.1640625 222.15411376953125 40959.8671875 222.16468811035156 34453.76171875 222.1739044189453 35350.1953125 222.18511962890625 28240.48046875 222.19595336914062 26849.1015625 222.2034912109375 31882.28125 222.22434997558594 21157.435546875 222.2338409423828 22555.572265625 222.2451934814453 18094.73828125 222.254638671875 17581.91015625 222.26467895507812 17157.91796875 222.27418518066406 17867.98046875 222.2859649658203 13703.6455078125 222.29454040527344 14426.1884765625 222.30471801757812 13717.4609375 222.31460571289062 13667.1796875 222.3270263671875 11151.8359375 222.33413696289062 13415.8642578125 222.3455047607422 10650.29296875 222.35458374023438 10999.91796875 222.3660125732422 9674.8388671875 222.37493896484375 9596.619140625 222.3843994140625 10741.2412109375 222.4038543701172 12640.88671875 222.42237854003906 7639.3330078125 222.4340362548828 10975.208984375 222.4476318359375 6419.44091796875 222.4641876220703 8664.6240234375 222.47532653808594 7047.61181640625 222.48619079589844 6037.2314453125 222.49488830566406 6498.6796875 222.51397705078125 9520.7021484375 222.54443359375 6950.17431640625 222.59307861328125 5914.8037109375 222.60487365722656 6412.017578125 223.04473876953125 16421.244140625 223.08099365234375 952966.4375 245.75746154785156 4958.25927734375 252.99375915527344 5369.94140625 260.2328796386719 9590.39453125 271.2169494628906 11971.1171875 280.0690612792969 9078.591796875 280.6750793457031 5782.01318359375 281.7048645019531 4848.37255859375 283.864013671875 19295.365234375 330.3898620605469 5425.61279296875 339.895263671875 12543.2255859375 340.6828308105469 37502.15234375 354.24462890625 16720.3984375 366.4363708496094 5541.3525390625 410.83526611328125 6395.86669921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677904 PEPMASS=467.144257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_Acetyl_L_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_Acetyl_L_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677904 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677904 SCANS=523 115.55228424072266 5152.98876953125 133.71148681640625 11337.7080078125 133.72540283203125 7563.97998046875 133.758544921875 8699.248046875 133.80662536621094 9665.7841796875 133.8355712890625 8528.654296875 141.33096313476562 5130.1416015625 152.349609375 4618.38525390625 163.04075622558594 41220.484375 166.549072265625 6647.89306640625 173.9425506591797 5158.83154296875 178.0873565673828 12506.330078125 180.06686401367188 308096.96875 185.28785705566406 5348.9697265625 187.56488037109375 4955.31982421875 191.03323364257812 5486.30908203125 191.09535217285156 21466.705078125 191.1105194091797 22968.302734375 191.12010192871094 24132.880859375 191.14065551757812 13051.2236328125 192.32154846191406 9069.1396484375 199.38067626953125 12446.8515625 199.732421875 15406.2880859375 199.76272583007812 9138.552734375 199.80740356445312 12650.56640625 199.82366943359375 4723.0859375 199.86865234375 9425.029296875 199.896484375 11070.5380859375 199.92059326171875 7139.45703125 199.94949340820312 7203.009765625 204.20785522460938 5628.2119140625 222.07749938964844 1156239.125 222.1215362548828 4873.36669921875 222.13343811035156 4812.26611328125 242.0316619873047 4993.95263671875 244.05955505371094 129761.1875 260.232177734375 10142.4775390625 271.202880859375 15523.552734375 273.6078186035156 7908.33203125 283.8650817871094 15408.955078125 309.97296142578125 5418.73876953125 330.20550537109375 5789.21826171875 330.29132080078125 8787.4306640625 330.3702392578125 6017.70458984375 336.1585388183594 5100.9423828125 339.89434814453125 12413.17578125 340.66558837890625 39165.7578125 354.22344970703125 16228.9326171875 384.50738525390625 5780.95556640625 398.5572204589844 5545.52587890625 410.8126220703125 6437.34375 421.2232971191406 5117.6181640625 425.69061279296875 4598.96728515625 428.15582275390625 5305.6875 462.6306457519531 8176.3046875 475.01885986328125 5706.7978515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677905 PEPMASS=217.098083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677905 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677905 SCANS=592 55.069000244140625 6436.49853515625 55.071964263916016 9148.4990234375 55.08073043823242 15311.8505859375 55.083675384521484 23572.568359375 55.08640670776367 12458.92578125 55.09360122680664 32468.736328125 55.0960807800293 30095.109375 55.09852981567383 21265.443359375 55.10491943359375 17696.38671875 55.10783386230469 22445.009765625 55.110782623291016 35285.3828125 55.11687469482422 29702.66796875 55.11933135986328 18749.486328125 55.12472152709961 9833.162109375 55.128440856933594 14097.7705078125 55.13164520263672 18214.578125 55.1354866027832 15786.171875 55.1405143737793 6443.9287109375 55.144474029541016 11480.5234375 55.1471061706543 15525.4912109375 55.1523551940918 15090.7900390625 55.15486526489258 10439.9189453125 55.15853500366211 13908.7958984375 55.164161682128906 17269.0 55.16676712036133 14025.751953125 55.17039108276367 10230.0791015625 55.1762809753418 14641.69921875 55.17852783203125 7378.26171875 55.18195343017578 10272.1337890625 55.18815231323242 7514.58154296875 55.20011901855469 7164.9794921875 55.20240783691406 5606.18798828125 55.205177307128906 6270.4365234375 69.7939453125 4554.09814453125 70.34224700927734 5719.47802734375 70.74128723144531 4971.01220703125 70.74566650390625 12256.8046875 70.75005340576172 10174.0078125 70.76423645019531 17142.3828125 70.76722717285156 13578.8779296875 70.77679443359375 13040.5478515625 70.78116607666016 19510.72265625 70.78522491455078 9178.2158203125 70.78887939453125 9583.984375 70.79380798339844 20578.9609375 70.79712677001953 16422.271484375 70.80345916748047 7913.84033203125 70.81720733642578 6345.87353515625 70.82101440429688 11336.6005859375 70.82829284667969 10868.1787109375 70.8385238647461 9573.478515625 70.84162139892578 7940.0537109375 70.845703125 13890.6484375 70.8564682006836 6692.1591796875 70.85883331298828 6852.921875 70.87092590332031 4647.7373046875 77.51792907714844 4511.62744140625 78.6617431640625 4983.84375 85.11085510253906 4652.1669921875 85.28925323486328 7939.6533203125 85.29630279541016 10571.609375 85.30097961425781 7020.705078125 85.80133056640625 4954.953125 85.94278717041016 5171.99462890625 88.42534637451172 5823.1025390625 94.20736694335938 9733.6103515625 94.21865844726562 7043.44140625 94.22425079345703 6194.20751953125 94.23223876953125 14178.9892578125 94.24392700195312 11613.763671875 94.2512435913086 14135.009765625 94.25592041015625 10573.1669921875 94.26602935791016 6706.0390625 94.28501892089844 7840.009765625 94.29428100585938 6839.38916015625 94.29832458496094 8507.9599609375 94.32384490966797 5632.13916015625 94.33016204833984 7190.71044921875 94.35086059570312 8995.68359375 94.37689208984375 6240.36572265625 101.62638854980469 4885.8115234375 107.09629821777344 5081.83251953125 109.003662109375 6563.75 116.05048370361328 10294.541015625 126.0186996459961 5073.84521484375 129.59835815429688 4402.12939453125 130.06637573242188 42591.546875 131.03762817382812 78759.25 131.0506591796875 9616.8896484375 131.5679931640625 5810.64697265625 131.58473205566406 7051.798828125 131.59405517578125 6328.9072265625 131.60809326171875 8550.7314453125 131.61648559570312 6328.888671875 131.62632751464844 9589.337890625 131.6715545654297 11130.8330078125 131.7165985107422 9068.708984375 132.0450897216797 10588.4873046875 141.75079345703125 5087.1875 144.04446411132812 6944.8115234375 146.0610809326172 98398.6640625 146.82281494140625 4526.3603515625 157.05223083496094 9491.4931640625 157.94532775878906 6179.5908203125 157.9503631591797 12859.7255859375 157.97586059570312 7180.10986328125 157.98031616210938 13364.5693359375 157.9994659423828 9884.7685546875 158.00460815429688 16393.2578125 158.01051330566406 18960.634765625 158.0170440673828 16235.7041015625 158.02288818359375 20152.7421875 158.02850341796875 28808.775390625 158.0347900390625 22329.033203125 158.04075622558594 17572.294921875 158.06114196777344 4006505.0 158.0829315185547 22582.951171875 158.08847045898438 30370.236328125 158.09544372558594 17120.9140625 158.10064697265625 22491.498046875 158.1064910888672 21430.689453125 158.11373901367188 11760.265625 158.1185760498047 16839.33203125 158.1245574951172 17635.04296875 158.13143920898438 9253.1953125 158.13662719726562 13722.517578125 158.14324951171875 9089.6416015625 158.14859008789062 10721.2626953125 158.16180419921875 5487.857421875 158.16651916503906 10748.55078125 166.6286163330078 7069.86572265625 173.32772827148438 4986.4609375 175.08746337890625 148596.5625 196.5189208984375 12991.025390625 196.5624542236328 10011.603515625 196.6015167236328 13305.0419921875 196.62037658691406 11120.201171875 196.64254760742188 14486.470703125 196.70376586914062 12733.0087890625 196.7813262939453 12084.3134765625 196.84146118164062 6711.013671875 196.86001586914062 6911.609375 197.4219970703125 5477.60009765625 198.96043395996094 8566.826171875 199.0870819091797 24509.1484375 199.77003479003906 14398.83203125 205.7150115966797 10027.908203125 225.9939422607422 5283.91357421875 226.4194793701172 4928.52001953125 227.35890197753906 4358.400390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677906 PEPMASS=217.098145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677906 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677906 SCANS=604 54.8992805480957 5468.69873046875 54.979766845703125 7634.2080078125 54.98268127441406 12149.9755859375 54.98893356323242 9744.3486328125 54.99394989013672 23741.12890625 54.99773406982422 15904.623046875 55.004940032958984 33367.0703125 55.00697708129883 27325.666015625 55.00944519042969 30018.212890625 55.01374816894531 10471.8955078125 55.016319274902344 12373.0322265625 55.01864242553711 14205.990234375 55.021331787109375 16929.759765625 55.024269104003906 26254.892578125 55.02853012084961 23086.357421875 55.0325813293457 14486.3076171875 55.037357330322266 14868.671875 55.040618896484375 14550.1337890625 55.04876708984375 19502.537109375 55.05517578125 12946.76953125 55.06010437011719 18059.236328125 55.067352294921875 14192.2841796875 55.07110595703125 13015.1923828125 55.07481384277344 5784.70458984375 55.07929992675781 15185.7939453125 55.08277893066406 10249.923828125 55.08637619018555 6087.595703125 55.091373443603516 9931.650390625 55.094688415527344 5938.39697265625 55.09868240356445 4061.2109375 55.100528717041016 6124.80517578125 55.10341262817383 6430.7060546875 55.10639953613281 5454.97509765625 55.390750885009766 5079.74658203125 64.0544204711914 4902.73681640625 66.38196563720703 4449.90185546875 66.84173583984375 4932.224609375 70.61476135253906 5286.05126953125 70.63135528564453 12234.62890625 70.64115142822266 9061.44921875 70.65008544921875 25961.904296875 70.6581039428711 13476.802734375 70.6633529663086 13639.53515625 70.66725158691406 10375.65234375 70.67101287841797 16967.927734375 70.67572021484375 9017.7373046875 70.68230438232422 15198.5322265625 70.68852233886719 8142.703125 70.69377136230469 11175.2001953125 70.70257568359375 6415.8330078125 70.7063980102539 6625.65087890625 70.71208190917969 11099.13671875 70.72102355957031 11444.587890625 70.73054504394531 11540.3876953125 70.73818969726562 8740.57421875 70.74817657470703 6063.81494140625 85.28367614746094 10038.20703125 85.28909301757812 14165.8603515625 85.30175018310547 5758.21923828125 94.0272445678711 7976.53271484375 94.03142547607422 6802.59326171875 94.05488586425781 16145.4462890625 94.06259155273438 8082.92333984375 94.0673828125 7459.10009765625 94.07501220703125 9068.1640625 94.08096313476562 13425.7041015625 94.08760070800781 5016.4482421875 94.08992767333984 4805.74267578125 94.09441375732422 4770.0576171875 94.10325622558594 7766.1259765625 94.11573028564453 9521.701171875 94.12773132324219 8272.1923828125 94.14099884033203 9298.865234375 94.14754486083984 4586.9130859375 94.15287780761719 13329.72265625 94.1647720336914 5740.48388671875 94.17881774902344 7570.5693359375 100.12736511230469 5157.3056640625 102.79269409179688 5084.2060546875 116.0511703491211 6168.68212890625 130.06646728515625 30714.4765625 131.03773498535156 64654.3671875 131.05076599121094 10305.3759765625 131.35235595703125 7921.77490234375 131.36856079101562 9332.4306640625 131.3869171142578 10248.15234375 131.39947509765625 5888.779296875 131.4197998046875 5314.373046875 131.43692016601562 5463.44384765625 131.45376586914062 11225.3310546875 131.47357177734375 7229.0986328125 131.5149383544922 6630.662109375 132.0460205078125 10539.6044921875 132.24195861816406 4858.94189453125 144.04513549804688 9068.6162109375 146.0611572265625 96163.2890625 154.91116333007812 4893.9296875 157.05230712890625 11561.564453125 157.9755859375 5404.171875 157.98040771484375 10012.9892578125 157.99314880371094 9039.1953125 157.9986114501953 11472.4560546875 158.00454711914062 14223.37890625 158.01712036132812 13375.4453125 158.02252197265625 19803.146484375 158.02894592285156 18169.140625 158.03453063964844 24021.185546875 158.06114196777344 3360901.5 158.0891571044922 17566.16015625 158.0945281982422 24217.3046875 158.1014862060547 13113.3642578125 158.1063995361328 18821.470703125 158.1129608154297 12995.3076171875 158.1186065673828 13666.6376953125 165.9050750732422 5605.77197265625 166.63778686523438 5320.708984375 174.77578735351562 4583.79931640625 175.0874786376953 103947.65625 176.25135803222656 5103.88232421875 183.79698181152344 5765.85498046875 192.4877471923828 8665.2587890625 196.19573974609375 6399.1298828125 196.2135772705078 12717.8642578125 196.24050903320312 7083.1279296875 196.2589569091797 11142.69140625 196.29080200195312 13710.00390625 196.31924438476562 7719.31396484375 196.3411407470703 6015.27392578125 196.38099670410156 11866.2939453125 196.41265869140625 9363.0751953125 196.4232177734375 6756.0224609375 196.4635772705078 8231.115234375 196.4918670654297 10126.7822265625 196.5459747314453 6187.71826171875 198.96273803710938 7750.55517578125 199.08737182617188 20598.22265625 199.76885986328125 12362.8154296875 205.72708129882812 7591.69873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677907 PEPMASS=217.098114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677907 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677907 SCANS=594 51.213478088378906 4434.62744140625 55.03349685668945 9772.552734375 55.035911560058594 12357.8046875 55.0382080078125 12350.4111328125 55.04911804199219 28862.23046875 55.05651092529297 13771.521484375 55.058349609375 11993.236328125 55.061031341552734 22411.884765625 55.066795349121094 16913.94921875 55.06922912597656 14666.5322265625 55.07203674316406 31917.79296875 55.07491683959961 11374.8447265625 55.08103942871094 23868.923828125 55.09190368652344 18892.01171875 55.094200134277344 23793.359375 55.09869384765625 12758.6787109375 55.103878021240234 17235.623046875 55.10625076293945 22834.482421875 55.11106491088867 10170.861328125 55.11995315551758 19665.986328125 55.131797790527344 23152.134765625 55.138187408447266 4246.03076171875 55.14006423950195 4855.638671875 55.14350509643555 18279.798828125 55.15235137939453 6273.0478515625 55.15549850463867 15620.615234375 55.16766357421875 8346.10546875 55.17926788330078 7918.6279296875 57.66092300415039 5152.95556640625 70.6998291015625 9714.8369140625 70.70320892333984 14690.4912109375 70.71517944335938 9430.7822265625 70.72123718261719 19809.13671875 70.72563934326172 8576.0400390625 70.73059844970703 6550.5947265625 70.73414611816406 15300.6455078125 70.74339294433594 13440.75 70.75190734863281 9282.3623046875 70.7632827758789 19407.17578125 70.7685317993164 8934.2509765625 70.77252960205078 13615.55859375 70.77711486816406 5791.91357421875 70.78009796142578 6508.63671875 70.78717803955078 7781.84375 70.80413818359375 10023.75 70.80936431884766 5446.689453125 70.81441497802734 6050.65087890625 70.81758880615234 7873.04052734375 70.8216781616211 8212.67578125 70.83234405517578 5589.94580078125 70.83479309082031 6258.26025390625 70.84339141845703 4673.904296875 71.26844024658203 4688.8291015625 79.20140838623047 4188.939453125 85.29792785644531 12832.1513671875 85.31137084960938 8154.12939453125 85.79607391357422 5324.7119140625 94.12260437011719 7313.80859375 94.12518310546875 7861.81005859375 94.13401794433594 6781.4794921875 94.15110778808594 13947.3076171875 94.16362762451172 11153.6650390625 94.17221069335938 8142.88037109375 94.18031311035156 7973.1845703125 94.20665740966797 13114.4140625 94.22745513916016 7281.18798828125 94.23313903808594 6115.43603515625 94.25540161132812 9478.0029296875 94.26615142822266 4710.12158203125 94.28197479248047 7427.81005859375 94.30774688720703 6236.47900390625 94.31619262695312 4298.63232421875 94.36207580566406 6774.7353515625 100.11451721191406 6027.76953125 109.11471557617188 5501.4375 116.05146789550781 5766.01904296875 117.48210144042969 5116.7783203125 119.59246826171875 5133.77783203125 119.8520736694336 4652.86328125 130.06622314453125 37959.6796875 131.03770446777344 84688.390625 131.05007934570312 9568.6884765625 131.35916137695312 8470.947265625 131.48965454101562 10297.03125 131.50015258789062 9086.0234375 131.51976013183594 9296.40234375 131.54803466796875 5699.38427734375 131.56643676757812 10689.4248046875 131.57994079589844 11018.5947265625 131.61830139160156 5648.4375 131.66358947753906 7840.33056640625 132.0455780029297 8315.248046875 141.10226440429688 5930.3330078125 144.04562377929688 7101.45263671875 145.049072265625 5379.42919921875 146.0611114501953 98909.7265625 147.21383666992188 4651.10546875 149.4010009765625 5711.353515625 157.052978515625 18218.146484375 157.87966918945312 5957.47412109375 157.88389587402344 7341.51318359375 157.9156036376953 4728.42529296875 157.9203338623047 7980.09130859375 157.96336364746094 7404.607421875 157.9684600830078 11927.4130859375 157.98158264160156 7792.30712890625 157.98648071289062 14101.1279296875 157.99282836914062 13178.06640625 157.99850463867188 15868.185546875 158.00527954101562 13189.5947265625 158.01040649414062 20872.99609375 158.01719665527344 17052.4453125 158.02247619628906 26532.72265625 158.0289306640625 22338.126953125 158.03460693359375 27429.46875 158.04052734375 22054.685546875 158.06112670898438 4162495.5 158.08299255371094 23578.083984375 158.08880615234375 25201.681640625 158.09451293945312 28929.751953125 158.101318359375 17041.875 158.10650634765625 21991.267578125 158.11293029785156 15938.2822265625 158.11886596679688 15176.3505859375 158.1246337890625 16315.76953125 158.1373291015625 9820.5751953125 158.14251708984375 14991.009765625 158.14938354492188 7784.99755859375 158.15476989746094 10196.2119140625 158.17381286621094 6231.9931640625 158.17893981933594 9865.6279296875 158.1847381591797 9141.7119140625 159.7621307373047 5435.88720703125 163.31781005859375 5699.41357421875 166.64224243164062 8172.4072265625 175.08749389648438 152008.46875 192.490478515625 9970.7373046875 196.41070556640625 16039.56640625 196.42515563964844 10537.7646484375 196.49839782714844 8286.884765625 196.52737426757812 10891.685546875 196.5454559326172 5430.78955078125 196.55889892578125 5813.58740234375 196.57614135742188 7246.43310546875 196.61656188964844 6835.79638671875 196.6374969482422 6425.03369140625 196.6829376220703 7648.58056640625 196.6957550048828 8244.416015625 198.959228515625 8017.61181640625 199.0867462158203 23390.05078125 199.7727813720703 8313.6630859375 204.4639892578125 4910.29638671875 205.7336883544922 8992.5595703125 205.7507781982422 4591.17822265625 218.89730834960938 5064.8486328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677908 PEPMASS=217.098618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677908 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677908 SCANS=606 51.4259033203125 5267.19482421875 55.2522087097168 4896.60693359375 55.26105499267578 7221.36572265625 55.26369857788086 14198.2099609375 55.268287658691406 10590.251953125 55.27231216430664 21127.431640625 55.2750244140625 20040.158203125 55.28030014038086 16358.4794921875 55.28376007080078 35022.51953125 55.286231994628906 17948.01953125 55.28996658325195 17970.875 55.29518127441406 25829.587890625 55.29893493652344 34490.5859375 55.301849365234375 7706.07861328125 55.303314208984375 6831.04345703125 55.30714416503906 17661.2734375 55.309688568115234 16017.482421875 55.31572723388672 16472.833984375 55.318851470947266 16413.62109375 55.32246017456055 19140.953125 55.32723617553711 7019.072265625 55.331138610839844 11385.0830078125 55.33426284790039 18853.7109375 55.33976364135742 8433.4755859375 55.341793060302734 9470.1689453125 55.34864044189453 16257.54296875 55.35165786743164 12547.8486328125 55.3608283996582 12039.95703125 55.36354064941406 11798.3974609375 55.37262725830078 8830.3681640625 55.37685012817383 6746.82958984375 55.38227844238281 5770.54345703125 55.384578704833984 6317.39404296875 55.38786697387695 5568.828125 55.38984680175781 6079.3271484375 55.395790100097656 4294.49658203125 55.4012336730957 5731.74609375 59.440792083740234 5310.12646484375 60.055721282958984 4472.76806640625 60.47911071777344 4869.76171875 66.88094329833984 4574.64794921875 70.94129180908203 5015.59130859375 70.98682403564453 6018.921875 70.99156951904297 10124.4931640625 70.99684143066406 9091.9892578125 71.00447082519531 20934.44140625 71.00745391845703 17111.87890625 71.01351928710938 11088.2646484375 71.02252197265625 22752.66796875 71.02745056152344 14894.3125 71.04241943359375 16958.142578125 71.04955291748047 11600.0205078125 71.05693817138672 9717.13671875 71.06282806396484 10635.208984375 71.07425689697266 5406.8837890625 71.08094787597656 14068.71484375 71.09883880615234 11598.3134765625 71.10350036621094 6640.10107421875 71.11690521240234 6217.60107421875 71.13396453857422 5097.076171875 78.45404052734375 4093.180419921875 79.00880432128906 4901.49951171875 85.16583251953125 5110.0283203125 85.19733428955078 5687.29296875 85.2069091796875 14928.9560546875 85.22050476074219 4885.10546875 87.93247985839844 4259.46826171875 87.97881317138672 4992.2294921875 91.17439270019531 5269.89453125 94.5297622680664 12472.2138671875 94.53868103027344 9719.1416015625 94.54542541503906 8539.421875 94.55406951904297 17549.62109375 94.56185913085938 11057.00390625 94.57516479492188 5358.638671875 94.58439636230469 12555.0107421875 94.61619567871094 10832.67578125 94.62205505371094 5667.1484375 94.64331817626953 10467.869140625 94.67013549804688 6268.57080078125 94.72427368164062 6018.353515625 130.06622314453125 26518.841796875 131.03794860839844 68612.78125 131.9986114501953 6322.85693359375 132.0157470703125 8861.5576171875 132.02752685546875 5456.19140625 132.03785705566406 7829.5439453125 132.0585174560547 14533.072265625 132.08851623535156 9188.912109375 132.10191345214844 6643.80419921875 132.126708984375 8203.7861328125 132.20388793945312 9743.0166015625 134.18333435058594 5788.00830078125 139.8542938232422 5746.701171875 146.0615234375 80319.1953125 149.8620147705078 5323.7119140625 157.0544891357422 8984.525390625 158.0408935546875 15640.2490234375 158.06146240234375 3320907.75 158.08277893066406 16719.3515625 158.0886688232422 25880.970703125 158.78952026367188 4590.95556640625 166.621337890625 7100.47705078125 170.990966796875 5458.04248046875 175.0879364013672 122456.3046875 192.17758178710938 5777.7255859375 192.3108673095703 6605.259765625 197.2008819580078 7301.7333984375 197.2234344482422 9482.837890625 197.26052856445312 12661.2333984375 197.27452087402344 6754.99365234375 197.3043975830078 12082.8388671875 197.3367919921875 7808.5029296875 197.378662109375 11898.9677734375 197.40423583984375 11579.2001953125 197.4228973388672 9880.9970703125 197.45884704589844 7669.53857421875 199.0888671875 14026.998046875 199.5819549560547 12054.4384765625 199.99244689941406 4988.70166015625 205.7040252685547 6900.984375 211.14260864257812 5066.4501953125 214.27853393554688 5757.7265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677909 PEPMASS=217.098434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677909 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677909 SCANS=602 51.42461013793945 5744.19677734375 55.30302047729492 6540.73779296875 55.30580520629883 4558.45458984375 55.31157684326172 16904.546875 55.315311431884766 19816.109375 55.318077087402344 22282.13671875 55.320526123046875 7943.22216796875 55.32358169555664 29710.21484375 55.329994201660156 27706.515625 55.335636138916016 17470.115234375 55.338375091552734 28668.759765625 55.34391403198242 13789.091796875 55.34919357299805 31190.525390625 55.351417541503906 26925.275390625 55.35516357421875 7198.27685546875 55.358489990234375 10005.6337890625 55.36039352416992 11435.08984375 55.365699768066406 19856.990234375 55.370121002197266 8447.2802734375 55.372772216796875 21873.974609375 55.37730026245117 14594.8427734375 55.37982177734375 12288.1435546875 55.38489532470703 13474.5673828125 55.38953399658203 5880.17041015625 55.391815185546875 16493.8828125 55.39539337158203 7966.82275390625 55.397743225097656 6836.22607421875 55.403743743896484 17483.15234375 55.40732192993164 8036.998046875 55.415645599365234 10984.224609375 55.41929626464844 8390.767578125 55.42815017700195 8774.013671875 55.43974304199219 7083.45166015625 66.66251373291016 4397.01513671875 71.04086303710938 7185.056640625 71.04630279541016 12758.5751953125 71.04987335205078 9978.0419921875 71.05453491210938 8305.9169921875 71.05789947509766 15952.9736328125 71.06351470947266 18950.796875 71.06780242919922 17510.412109375 71.07319641113281 10594.0986328125 71.07646179199219 6991.8076171875 71.08901977539062 12914.41015625 71.09269714355469 15050.865234375 71.09915924072266 12434.1171875 71.1060791015625 9682.5625 71.10957336425781 10255.1865234375 71.11503601074219 8990.443359375 71.12020874023438 6373.474609375 71.12323760986328 7088.103515625 71.12752532958984 14252.2373046875 71.13720703125 15422.603515625 71.14575958251953 7449.1015625 71.1545181274414 15030.849609375 71.17137908935547 9182.177734375 71.18866729736328 6630.6669921875 81.07545471191406 4984.89404296875 83.97815704345703 5592.861328125 84.57696533203125 5026.251953125 85.22386169433594 17199.775390625 94.58390808105469 6954.927734375 94.5964584350586 7921.0244140625 94.60311889648438 7131.33984375 94.61090087890625 12564.486328125 94.62153625488281 5761.4384765625 94.62614440917969 6912.2822265625 94.6393814086914 10967.72265625 94.65660858154297 11192.3203125 94.66830444335938 9598.9326171875 94.69593048095703 9846.6171875 94.70650482177734 6166.79296875 94.71636962890625 10370.50390625 94.73252868652344 5612.4091796875 94.7437515258789 8356.5546875 94.76998138427734 6433.51171875 97.16104125976562 5631.10205078125 100.24819946289062 4568.2080078125 102.69950103759766 4782.4853515625 115.70411682128906 5452.279296875 124.05622863769531 4959.890625 130.06658935546875 25804.560546875 131.0380096435547 61914.953125 131.05059814453125 7035.37890625 132.0457305908203 13720.884765625 132.11158752441406 5205.35791015625 132.1281280517578 9968.79296875 132.13671875 7838.6025390625 132.147705078125 6928.75 132.1776580810547 7122.15673828125 132.20579528808594 8867.3935546875 132.22630310058594 11266.4951171875 132.27032470703125 5244.5927734375 132.2902374267578 8016.60888671875 137.6992645263672 7477.92724609375 146.06153869628906 74300.8828125 153.4393310546875 4583.11376953125 153.44557189941406 4526.58056640625 157.05343627929688 9900.5712890625 158.01678466796875 16069.8779296875 158.02279663085938 21222.23046875 158.0284423828125 16469.619140625 158.0614471435547 3157158.75 158.08253479003906 16452.892578125 158.08900451660156 17842.669921875 158.0946807861328 22376.4765625 166.61355590820312 9515.5703125 173.85678100585938 4943.28466796875 175.08786010742188 114751.1953125 192.31480407714844 9505.2705078125 197.34759521484375 8000.4453125 197.3727569580078 8993.0693359375 197.38478088378906 12401.818359375 197.40013122558594 5415.4404296875 197.42955017089844 9422.4345703125 197.4510040283203 6835.41552734375 197.47669982910156 7585.5556640625 197.4938201904297 7563.8583984375 197.52882385253906 8846.091796875 197.54576110839844 11632.1943359375 197.6282958984375 11277.72265625 197.64447021484375 6190.37158203125 197.7086181640625 7331.63818359375 198.7783966064453 10635.1064453125 199.08621215820312 9999.8701171875 199.57452392578125 12353.1552734375 205.69696044921875 7586.41845703125 224.02210998535156 4666.98974609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677910 PEPMASS=217.098526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonin_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677910 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677910 SCANS=618 53.597476959228516 4968.22412109375 54.444114685058594 5161.7705078125 55.295005798339844 5921.70166015625 55.29758834838867 8903.919921875 55.30030059814453 9826.62109375 55.30355453491211 15102.9794921875 55.30665969848633 24647.5078125 55.30919647216797 15689.296875 55.312339782714844 12281.83203125 55.31475067138672 11511.1689453125 55.318580627441406 28728.2265625 55.32423400878906 28239.146484375 55.32774353027344 21652.279296875 55.33098220825195 24164.328125 55.33517074584961 13538.802734375 55.33784866333008 18927.83203125 55.34074401855469 15388.0673828125 55.344482421875 16896.787109375 55.34805679321289 23549.533203125 55.35497283935547 18180.986328125 55.36248016357422 17991.95703125 55.36677932739258 10863.5576171875 55.36903381347656 9080.70703125 55.371116638183594 9033.810546875 55.37538146972656 16995.509765625 55.387603759765625 17796.537109375 55.39190673828125 7491.78955078125 55.39948272705078 15653.208984375 55.403724670410156 4368.732421875 55.41143798828125 13666.279296875 55.42356491088867 9336.8271484375 56.538536071777344 5428.025390625 59.65209197998047 5182.5478515625 60.329769134521484 4638.78662109375 62.15156936645508 4555.14501953125 62.35232925415039 4944.90673828125 67.4281997680664 4878.46728515625 71.03225708007812 8577.3779296875 71.03585815429688 15389.685546875 71.04466247558594 9202.669921875 71.04884338378906 14172.951171875 71.05290222167969 22041.927734375 71.06233215332031 17442.09375 71.067138671875 5949.24609375 71.06997680664062 12406.591796875 71.07392120361328 10668.796875 71.077880859375 7229.18994140625 71.080810546875 6051.224609375 71.08887481689453 15154.59765625 71.09344482421875 10459.9013671875 71.0964584350586 11675.8876953125 71.10157775878906 10323.9599609375 71.11463928222656 8827.529296875 71.11862182617188 10684.294921875 71.13264465332031 10111.9619140625 71.14574432373047 7052.5810546875 71.14974975585938 11763.8916015625 71.16719818115234 9804.6259765625 71.184814453125 4828.20849609375 71.98600006103516 5282.1572265625 76.69300842285156 4621.81494140625 85.21129608154297 19834.013671875 85.22376251220703 6027.16845703125 88.34566497802734 6823.09423828125 90.3336410522461 4888.958984375 94.56526947021484 4828.546875 94.56932067871094 4588.94091796875 94.57665252685547 7030.9677734375 94.59115600585938 16498.734375 94.60504913330078 9636.3359375 94.61703491210938 10852.5478515625 94.62850952148438 7561.240234375 94.64566040039062 14162.5146484375 94.6642837524414 12777.7568359375 94.67544555664062 5821.49169921875 94.69222259521484 8752.0517578125 94.70641326904297 7740.3623046875 94.72687530517578 5268.41796875 94.73250579833984 6781.9580078125 94.76005554199219 7354.66162109375 109.47789001464844 4769.408203125 113.95498657226562 4426.70849609375 125.47066497802734 4940.66162109375 130.0667266845703 41823.421875 131.03797912597656 84634.15625 131.04994201660156 6333.02978515625 131.23300170898438 5866.42578125 132.046142578125 13494.35546875 132.10311889648438 6527.08447265625 132.1109619140625 13584.5966796875 132.1353302001953 4524.74755859375 132.1472625732422 8813.482421875 132.15296936035156 10901.8857421875 132.2102813720703 7350.712890625 132.22335815429688 5288.98095703125 132.2303009033203 6067.13037109375 132.42471313476562 7535.025390625 139.46986389160156 5587.451171875 145.05992126464844 5371.51318359375 145.92636108398438 5396.12255859375 146.06150817871094 101087.1484375 146.56797790527344 4912.64111328125 157.0526885986328 14399.431640625 158.01678466796875 19422.08984375 158.02256774902344 23426.263671875 158.034912109375 22863.099609375 158.04058837890625 22584.029296875 158.06143188476562 3867488.5 158.08253479003906 23655.76171875 158.09494018554688 21066.09765625 158.10064697265625 23323.41796875 158.10757446289062 13273.7705078125 158.1125030517578 24407.341796875 167.21029663085938 4884.92333984375 175.087890625 148894.765625 188.8798370361328 5143.81982421875 191.727783203125 4888.03662109375 192.26136779785156 5665.29443359375 192.3080291748047 6975.001953125 197.32681274414062 8732.7705078125 197.3466339111328 9563.390625 197.3845977783203 9555.6181640625 197.4055938720703 14853.513671875 197.4254913330078 9174.12109375 197.45065307617188 9191.0341796875 197.46844482421875 9872.9443359375 197.51161193847656 9394.3623046875 197.5431365966797 9182.8115234375 197.62466430664062 9333.166015625 197.67855834960938 5425.65380859375 197.6930389404297 6537.71630859375 197.70291137695312 7500.16748046875 197.75880432128906 6042.8515625 198.77847290039062 7074.8740234375 199.08753967285156 25288.568359375 199.5743865966797 10038.70703125 205.6997833251953 6127.77197265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677911 PEPMASS=217.098267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677911 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677911 SCANS=598 53.089698791503906 5211.447265625 56.21842575073242 7430.751953125 56.22509002685547 15748.2890625 56.230018615722656 17329.2890625 56.23305892944336 16474.921875 56.23808288574219 26391.822265625 56.24459457397461 29441.810546875 56.25051498413086 32464.228515625 56.25380325317383 25450.349609375 56.257545471191406 9821.546875 56.2598991394043 9007.0712890625 56.262115478515625 7958.994140625 56.265010833740234 18315.4375 56.269081115722656 11509.806640625 56.27556610107422 14751.810546875 56.27852249145508 20909.19140625 56.28108215332031 12820.34765625 56.287010192871094 12980.751953125 56.2918701171875 21240.626953125 56.29798889160156 5943.5634765625 56.304176330566406 19570.986328125 56.3164176940918 16859.880859375 56.3287239074707 12401.4306640625 56.340919494628906 6822.037109375 62.6328239440918 4836.03173828125 67.88504791259766 4789.34033203125 72.21217346191406 9305.16015625 72.22380065917969 8007.29150390625 72.22993469238281 15859.4111328125 72.24076843261719 15567.873046875 72.24861145019531 24752.658203125 72.25450897216797 15290.248046875 72.26573181152344 8273.1259765625 72.2692642211914 11031.900390625 72.27522277832031 11806.08984375 72.28410339355469 12193.0673828125 72.29071807861328 14788.0703125 72.30854034423828 14632.2041015625 72.32667541503906 13328.2578125 72.34449768066406 6905.482421875 72.36225891113281 5080.81640625 75.37254333496094 5281.76708984375 83.03363037109375 4848.28076171875 85.22394561767578 8141.66357421875 85.22925567626953 14376.6015625 85.77339935302734 5505.2939453125 96.14043426513672 6501.35546875 96.1612319946289 8524.5791015625 96.17121124267578 11906.0810546875 96.17801666259766 15226.4228515625 96.18817138671875 9773.828125 96.19441986083984 6813.8779296875 96.20519256591797 8352.697265625 96.21283721923828 10776.1943359375 96.22725677490234 8521.1923828125 96.23136138916016 6675.74365234375 96.2538833618164 12441.2880859375 96.27108764648438 8696.478515625 96.28128814697266 6093.20751953125 96.30707550048828 4846.33203125 96.3643798828125 6383.70703125 101.0018539428711 5853.95458984375 130.06642150878906 53997.765625 131.03778076171875 122308.7734375 131.05032348632812 13730.4189453125 131.2707061767578 7152.59765625 132.04592895507812 14067.8955078125 134.27784729003906 5694.2470703125 134.3221893310547 8243.658203125 134.3407440185547 8312.158203125 134.34884643554688 8005.1083984375 134.36473083496094 11682.2021484375 134.38092041015625 7192.537109375 134.40371704101562 7759.55078125 134.4488983154297 5500.87646484375 137.4207000732422 5674.35546875 143.66488647460938 5656.45166015625 144.04566955566406 16229.197265625 145.04856872558594 6965.79638671875 146.0613555908203 147646.71875 157.05247497558594 18103.98828125 157.46554565429688 8631.015625 157.96983337402344 9882.1650390625 157.97433471679688 21281.603515625 157.981689453125 9726.4541015625 157.98635864257812 19507.609375 157.99880981445312 18270.919921875 158.0046844482422 22111.556640625 158.01060485839844 25741.580078125 158.01705932617188 24445.732421875 158.02244567871094 33643.265625 158.0291748046875 27414.83203125 158.0345458984375 40661.21875 158.04066467285156 22140.927734375 158.06124877929688 5364066.0 158.08261108398438 36920.6171875 158.0892333984375 31460.927734375 158.09439086914062 39563.1171875 158.10107421875 24843.55859375 158.10665893554688 27762.828125 158.11277770996094 23809.45703125 158.6372528076172 9615.546875 159.45542907714844 4957.822265625 166.27903747558594 9531.1494140625 175.08775329589844 196430.390625 192.3620147705078 7759.98681640625 198.5045166015625 9231.8447265625 199.08761596679688 31500.265625 199.2733612060547 15065.0126953125 200.6161346435547 8490.1875 200.6383514404297 11185.1533203125 200.66534423828125 6590.865234375 200.6822052001953 6439.6318359375 200.71673583984375 12560.7646484375 200.74813842773438 7502.6953125 200.7794647216797 9382.201171875 200.83302307128906 5770.6689453125 200.86367797851562 9683.7880859375 200.9146270751953 6236.33544921875 208.19937133789062 5126.36279296875 208.73196411132812 4790.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677912 PEPMASS=217.098221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677912 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677912 SCANS=589 56.20717239379883 6969.97265625 56.21229553222656 11053.1572265625 56.215057373046875 16077.8818359375 56.219276428222656 22476.734375 56.224273681640625 16414.701171875 56.22693634033203 26158.2734375 56.23123550415039 20906.234375 56.233253479003906 22984.625 56.237789154052734 15145.8681640625 56.2420539855957 27790.99609375 56.24543762207031 13662.802734375 56.24885177612305 13642.0947265625 56.25121307373047 15217.345703125 56.253475189208984 10350.44140625 56.25631332397461 15244.4443359375 56.25917434692383 10359.076171875 56.26144790649414 11709.25390625 56.26690673828125 24507.8125 56.273231506347656 7217.16650390625 56.2788200378418 23153.583984375 56.28253173828125 7001.10107421875 56.2855339050293 6448.1845703125 56.290767669677734 15927.7470703125 56.295318603515625 8928.830078125 56.298316955566406 7726.09423828125 56.301639556884766 8764.751953125 56.30756378173828 9429.765625 56.30846405029297 9788.689453125 56.31343078613281 5646.06884765625 56.3155517578125 7430.51416015625 56.31904602050781 5899.064453125 56.32136154174805 7014.568359375 56.325889587402344 6936.72998046875 56.33551025390625 5782.20361328125 56.57234191894531 5040.3369140625 57.7056770324707 4303.078125 59.974822998046875 5226.2353515625 60.69029998779297 4764.4921875 62.25418472290039 4646.1201171875 67.81439971923828 5241.5791015625 68.62307739257812 5116.18115234375 69.86264038085938 4808.5234375 70.57167053222656 4110.56884765625 72.19817352294922 8546.2548828125 72.20714569091797 12147.7529296875 72.21603393554688 15269.5810546875 72.2213134765625 17256.888671875 72.22563934326172 20742.9453125 72.23334503173828 13333.865234375 72.23876953125 17372.294921875 72.24319458007812 11230.2314453125 72.24787902832031 6385.88134765625 72.25818634033203 13689.6591796875 72.26355743408203 5956.951171875 72.268798828125 8161.0673828125 72.27388000488281 15328.9853515625 72.27799224853516 11491.361328125 72.28655242919922 7339.71337890625 72.29122161865234 13980.9716796875 72.29671478271484 10896.4873046875 72.30315399169922 6162.94189453125 72.30850982666016 5876.84814453125 72.31468200683594 7774.62353515625 72.3326644897461 7005.85888671875 72.36052703857422 5985.5732421875 81.73312377929688 4700.51123046875 83.2523193359375 5815.28759765625 85.22696685791016 6869.4169921875 85.23394012451172 14737.283203125 87.1649398803711 6414.31103515625 87.18801879882812 5806.9248046875 96.12574768066406 9022.251953125 96.13727569580078 6178.63720703125 96.14505767822266 9386.8642578125 96.15252685546875 18744.583984375 96.15998840332031 6581.50634765625 96.16558074951172 15742.7470703125 96.17391967773438 12087.7255859375 96.19229125976562 6561.9775390625 96.2016830444336 10154.15234375 96.21283721923828 5890.3603515625 96.23286437988281 10263.80859375 96.25296020507812 8309.5927734375 96.26055145263672 7604.79150390625 96.28784942626953 8471.546875 116.0503158569336 10365.0283203125 119.6595458984375 5475.28173828125 121.20484161376953 4497.7080078125 123.29511260986328 5326.83349609375 130.0664825439453 44317.55078125 131.03785705566406 108082.7578125 131.05075073242188 15731.2451171875 131.27053833007812 11292.50390625 132.0458221435547 18217.125 134.2376251220703 5533.12939453125 134.28494262695312 9237.8681640625 134.29132080078125 9543.130859375 134.31201171875 6876.857421875 134.34107971191406 5296.93505859375 134.3549041748047 8748.869140625 134.3698272705078 8819.8603515625 134.38192749023438 9751.1416015625 134.41680908203125 8997.908203125 134.56703186035156 4748.97021484375 141.3146514892578 5505.43310546875 144.0452423095703 12131.9560546875 146.0613555908203 128272.265625 157.05323791503906 26518.091796875 157.4686737060547 6887.4873046875 157.9746856689453 15523.1728515625 157.98056030273438 16586.3125 157.98731994628906 11674.771484375 157.992431640625 21152.091796875 157.9989471435547 17542.693359375 158.0044708251953 25922.78515625 158.0111846923828 18347.51953125 158.01657104492188 28248.275390625 158.02267456054688 30186.19140625 158.02906799316406 29667.404296875 158.0344696044922 44410.1328125 158.0472412109375 34422.16796875 158.0613250732422 5303046.0 158.08255004882812 39880.3515625 158.08944702148438 24234.30078125 158.09446716308594 38071.70703125 158.10086059570312 27424.970703125 158.1068572998047 24416.3828125 158.1127166748047 23716.845703125 158.11888122558594 20260.73046875 158.12464904785156 21656.58203125 158.13180541992188 12065.2744140625 158.13644409179688 20908.8125 166.27220153808594 7996.61328125 173.60546875 6408.57275390625 174.7077178955078 4751.921875 175.0877685546875 195356.625 190.715087890625 4793.92724609375 191.53538513183594 4896.32861328125 192.36048889160156 9335.2841796875 198.4622344970703 5288.13623046875 198.50967407226562 9722.1796875 199.08839416503906 25599.517578125 199.2724609375 10643.6376953125 200.00843811035156 4993.9658203125 200.5702667236328 6209.4619140625 200.587646484375 11740.2763671875 200.62635803222656 11236.291015625 200.6525421142578 5595.86328125 200.685302734375 10444.7783203125 200.73306274414062 5079.58740234375 200.7521514892578 14116.669921875 200.83396911621094 8152.0732421875 200.91744995117188 7352.107421875 205.27565002441406 5192.68603515625 205.28785705566406 5715.89013671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677913 PEPMASS=217.098236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677913 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677913 SCANS=603 50.20780563354492 4977.0166015625 56.20891189575195 7178.5537109375 56.21213150024414 9324.9365234375 56.21595764160156 7542.37646484375 56.22054672241211 20535.609375 56.22407150268555 18398.55859375 56.22816467285156 17381.267578125 56.23187255859375 34308.453125 56.23459243774414 21663.75390625 56.241397857666016 24896.763671875 56.24397659301758 10223.4599609375 56.24639892578125 18837.51953125 56.253562927246094 19793.599609375 56.25798034667969 18001.21484375 56.2666130065918 10502.5361328125 56.27165222167969 16651.4609375 56.27885055541992 17386.330078125 56.28176498413086 14264.40625 56.28601837158203 8641.8994140625 56.28988265991211 11142.74609375 56.294368743896484 16134.1416015625 56.29755783081055 10535.0283203125 56.30153274536133 14145.88671875 56.30655288696289 13827.3251953125 56.3099479675293 6900.12353515625 56.313289642333984 12945.3623046875 56.31899642944336 9715.88671875 56.322086334228516 6275.8076171875 56.33160400390625 6645.9765625 59.8968505859375 5232.083984375 64.37931823730469 4788.4208984375 65.69335174560547 4527.5791015625 72.18992614746094 6601.8876953125 72.1936264038086 4463.1396484375 72.20410919189453 8680.8701171875 72.20735168457031 11412.2099609375 72.21693420410156 10687.732421875 72.22224426269531 16612.69921875 72.22676086425781 20839.43359375 72.23658752441406 16199.173828125 72.23994445800781 10755.1259765625 72.24346923828125 10318.6962890625 72.25341796875 11192.640625 72.26192474365234 17121.912109375 72.27399444580078 14239.59765625 72.2803955078125 7562.76220703125 72.28410339355469 6712.021484375 72.29244995117188 11815.1884765625 72.29610443115234 10075.373046875 72.3017349243164 7845.68310546875 72.31005096435547 10114.0029296875 72.31423950195312 8619.9501953125 74.3419418334961 5288.9306640625 79.66981506347656 4995.57421875 85.23482513427734 11830.2919921875 85.24281311035156 4103.50048828125 87.24006652832031 5832.931640625 88.22366333007812 6464.54736328125 94.30377197265625 5253.55908203125 96.13175201416016 6072.28515625 96.14652252197266 9483.732421875 96.1531753540039 9919.73828125 96.16524505615234 8521.275390625 96.17308807373047 10907.404296875 96.1801986694336 10870.5908203125 96.19593048095703 7487.53759765625 96.20767974853516 7093.23779296875 96.21648406982422 5077.46044921875 96.2269515991211 8704.951171875 96.23876953125 5032.8798828125 96.25416564941406 9140.9384765625 96.26683044433594 5249.91015625 96.28181457519531 10744.779296875 96.30945587158203 6954.537109375 96.32185363769531 4766.912109375 102.00015258789062 4510.919921875 102.96868133544922 4852.474609375 116.0504150390625 9803.4951171875 130.0664520263672 47450.8125 131.03785705566406 96468.765625 131.0504608154297 11553.548828125 132.04551696777344 11889.5849609375 134.2842254638672 4778.46533203125 134.29579162597656 8732.67578125 134.3182830810547 10972.3505859375 134.34373474121094 9210.732421875 134.37777709960938 6332.41162109375 134.39132690429688 6503.4130859375 134.40750122070312 9826.8857421875 137.41290283203125 6523.81103515625 141.32785034179688 5134.82568359375 141.47511291503906 4958.06640625 144.0452117919922 10028.0166015625 145.67115783691406 4812.22412109375 146.0612030029297 115607.34375 151.6712646484375 5763.43115234375 157.05282592773438 16756.90234375 157.90811157226562 8592.8544921875 157.93919372558594 8391.1923828125 157.9443359375 11345.919921875 157.9635009765625 6945.4365234375 157.9683837890625 13061.2138671875 157.99295043945312 13359.8984375 157.99850463867188 19871.044921875 158.01087951660156 19145.359375 158.01654052734375 25649.6171875 158.02305603027344 22788.2734375 158.02850341796875 33563.03125 158.03477478027344 29037.173828125 158.0410919189453 20454.509765625 158.06124877929688 4762361.5 158.08236694335938 34661.81640625 158.08885192871094 30839.98828125 158.09478759765625 26788.5703125 158.10073852539062 25468.470703125 158.10694885253906 20180.2421875 158.1126708984375 22408.34765625 158.11871337890625 20305.865234375 158.13101196289062 13739.1279296875 158.1366424560547 16220.94921875 158.16766357421875 6594.3154296875 158.17259216308594 12057.8251953125 163.7810516357422 5134.93212890625 164.26620483398438 5121.0302734375 166.2681884765625 6421.009765625 175.08763122558594 168569.921875 192.57057189941406 7623.8505859375 198.5013427734375 10481.5048828125 199.0872802734375 25980.03125 199.26309204101562 9844.5263671875 200.5704345703125 9151.78125 200.5905303955078 10447.7412109375 200.6179962158203 8459.9677734375 200.63613891601562 9507.03515625 200.67352294921875 15310.3974609375 200.71775817871094 4942.51611328125 200.7278594970703 5675.77001953125 200.74049377441406 6392.71142578125 200.77757263183594 9335.6318359375 200.79873657226562 10610.5478515625 200.83056640625 5826.57666015625 200.86094665527344 8047.8984375 200.87982177734375 6578.32470703125 200.91464233398438 4087.61376953125 200.93479919433594 5823.17919921875 205.26852416992188 7055.1787109375 211.6380157470703 5162.6728515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677914 PEPMASS=217.098404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677914 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677914 SCANS=606 56.02349090576172 7380.90625 56.02664566040039 10098.8857421875 56.02861785888672 12806.7470703125 56.03055953979492 4769.74462890625 56.03348922729492 21621.791015625 56.03946304321289 24743.77734375 56.04589080810547 19092.271484375 56.048011779785156 17796.33203125 56.05004119873047 18286.728515625 56.05267333984375 20691.263671875 56.05663299560547 8362.400390625 56.05897903442383 17037.3828125 56.06583786010742 22126.60546875 56.070613861083984 21152.650390625 56.07432174682617 16110.6962890625 56.08054733276367 8583.0498046875 56.0823860168457 9659.68359375 56.085018157958984 14249.828125 56.08747863769531 16265.7275390625 56.092384338378906 23823.490234375 56.09530258178711 11537.650390625 56.09839630126953 9968.126953125 56.10137176513672 16908.3828125 56.10676193237305 9974.28515625 56.11398696899414 18306.330078125 56.118629455566406 7583.92041015625 56.12126159667969 7438.85791015625 56.12631607055664 9465.546875 56.13020324707031 7439.3515625 56.13328170776367 9021.5927734375 56.14210510253906 7870.828125 56.14590835571289 11609.1103515625 56.154632568359375 10074.3984375 56.159996032714844 6384.97802734375 56.17021560668945 5373.158203125 56.18254089355469 5250.5048828125 56.19036865234375 4495.04150390625 60.2872200012207 6201.79833984375 68.74453735351562 4403.279296875 70.59953308105469 5749.9111328125 71.96083068847656 5009.6416015625 71.96727752685547 10000.5908203125 71.9704360961914 8400.1767578125 71.97515106201172 12582.0009765625 71.97731018066406 14559.84375 71.98566436767578 19069.236328125 71.9885482788086 12401.0693359375 71.99198150634766 11025.306640625 71.99502563476562 10694.4404296875 72.00862121582031 8381.3330078125 72.01380920410156 14260.5048828125 72.0210952758789 14513.3173828125 72.03562927246094 13433.7587890625 72.03984069824219 13594.123046875 72.0473861694336 7766.8671875 72.05435180664062 15301.953125 72.05986022949219 12290.087890625 72.0626449584961 10087.865234375 72.07766723632812 7539.45556640625 72.08674621582031 7073.37841796875 72.1030502319336 8358.2939453125 72.11036682128906 5690.0615234375 72.12088012695312 5755.13671875 85.15330505371094 5190.8818359375 85.15872192382812 6015.2236328125 85.16371154785156 4201.49560546875 85.16861724853516 13153.49609375 85.17462158203125 6275.07421875 87.08614349365234 4625.4921875 95.80726623535156 6878.8310546875 95.8188705444336 8096.947265625 95.8351058959961 13516.205078125 95.84932708740234 8455.892578125 95.85836029052734 5916.73779296875 95.871337890625 8173.01953125 95.88761901855469 8774.3408203125 95.90309143066406 8293.2548828125 95.912109375 7572.1865234375 95.91920471191406 7547.18798828125 95.9350357055664 10791.041015625 95.96316528320312 6505.201171875 95.9781265258789 4744.37255859375 96.0366439819336 5338.275390625 115.50535583496094 5893.974609375 116.05003356933594 10403.2236328125 126.7231216430664 7282.22607421875 130.06639099121094 34086.35546875 131.03790283203125 71158.3671875 132.04617309570312 8769.1533203125 133.84478759765625 8532.0595703125 133.86883544921875 7800.4765625 133.88917541503906 6240.5654296875 133.9272003173828 5134.48193359375 133.941650390625 8449.9609375 133.9579315185547 9150.0498046875 133.99679565429688 5917.392578125 134.06097412109375 4796.23876953125 141.2941131591797 5575.98876953125 143.4495086669922 5160.45654296875 144.04566955566406 9276.3466796875 146.0613555908203 85203.3515625 148.99520874023438 4494.98046875 157.05348205566406 16834.931640625 157.99899291992188 11176.76953125 158.00454711914062 18177.19140625 158.0109100341797 12747.103515625 158.01661682128906 18766.958984375 158.0408935546875 17813.587890625 158.06130981445312 3699549.5 158.0824737548828 21937.396484375 158.0888671875 21372.01171875 158.0948028564453 20696.9609375 158.1007537841797 20169.041015625 158.1132354736328 12548.8818359375 158.1185302734375 17498.3671875 159.9742431640625 4362.1337890625 165.78977966308594 4282.78125 166.60028076171875 8010.46923828125 173.57025146484375 6607.28466796875 175.0878143310547 130145.9375 192.32186889648438 10799.447265625 198.68759155273438 6133.93505859375 198.7364501953125 6288.107421875 199.0882110595703 15051.2490234375 199.4703826904297 11502.7138671875 199.9362335205078 9120.2333984375 199.96841430664062 7543.9609375 200.00497436523438 11588.8642578125 200.05380249023438 6359.361328125 200.0805206298828 7206.0810546875 200.1048583984375 13854.8388671875 200.1551055908203 7519.6513671875 200.17642211914062 9475.6650390625 200.2089385986328 6776.00341796875 200.29428100585938 6287.01220703125 200.37086486816406 4712.51416015625 200.62257385253906 5796.1767578125 205.68421936035156 8758.083984375 209.98318481445312 4981.77880859375 213.26272583007812 5395.58349609375 214.2868194580078 6427.32666015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677915 PEPMASS=217.098419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677915 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677915 SCANS=601 55.94875717163086 9102.0849609375 55.952064514160156 5557.24462890625 55.95536804199219 7746.0849609375 55.95796203613281 17845.34375 55.960670471191406 23831.22265625 55.96491622924805 15015.4287109375 55.96708679199219 10516.7060546875 55.969852447509766 14327.685546875 55.97285079956055 35670.52734375 55.979434967041016 36201.6796875 55.9820556640625 10101.47265625 55.98695373535156 20497.4765625 55.98943328857422 14275.2685546875 55.9926643371582 18461.466796875 55.99733352661133 23925.736328125 56.000213623046875 16467.80078125 56.003177642822266 15610.2880859375 56.00701904296875 19111.306640625 56.01137924194336 14326.85546875 56.0153694152832 13973.708984375 56.019317626953125 16203.0322265625 56.024898529052734 10054.232421875 56.0280647277832 15168.8447265625 56.03120040893555 11723.1806640625 56.034244537353516 7771.73193359375 56.03712844848633 12765.9833984375 56.04031753540039 16777.025390625 56.04655075073242 5811.46728515625 56.0494384765625 11262.517578125 56.0526008605957 10308.7587890625 56.054962158203125 5196.02392578125 56.06171417236328 9078.6318359375 56.065059661865234 7645.55224609375 56.07369613647461 6071.60888671875 56.07722473144531 6875.06884765625 57.084716796875 4705.36767578125 63.2799072265625 4341.66748046875 71.85926055908203 5677.6552734375 71.86822509765625 7871.013671875 71.87257385253906 15202.154296875 71.87689971923828 11604.4091796875 71.88297271728516 4271.87890625 71.8856201171875 6881.1513671875 71.88994598388672 24980.02734375 71.89539337158203 14315.6513671875 71.90042877197266 13160.6328125 71.9025650024414 12451.140625 71.91058349609375 10071.953125 71.91444396972656 9179.39453125 71.91863250732422 10616.3115234375 71.92670440673828 14807.2724609375 71.93388366699219 7251.8798828125 71.93892669677734 15395.1728515625 71.9455795288086 6417.91796875 71.95716857910156 7831.154296875 71.96238708496094 8955.5703125 71.96650695800781 10828.3349609375 71.9714584350586 4926.4833984375 71.97947692871094 8273.6748046875 71.98403930664062 8347.734375 71.98982238769531 5007.5751953125 71.99774169921875 6087.61376953125 72.00149536132812 8753.16796875 72.01277923583984 4375.13427734375 72.01545715332031 5741.78466796875 80.0376205444336 4994.80859375 85.16744232177734 14000.4033203125 94.20269012451172 4867.2802734375 95.6775131225586 7155.48388671875 95.68389892578125 6381.34375 95.71041870117188 16963.61328125 95.72391510009766 13897.8828125 95.7356185913086 9033.66015625 95.75179290771484 6200.130859375 95.76043701171875 10767.5927734375 95.7787094116211 6190.92236328125 95.79349517822266 5760.58251953125 95.81185150146484 5684.31005859375 95.82223510742188 8073.2939453125 110.19954681396484 4246.86181640625 115.71809387207031 6332.34716796875 116.0511474609375 6026.73291015625 116.11213684082031 4943.1240234375 130.0663299560547 28577.400390625 131.0377655029297 55066.62109375 131.05088806152344 6957.306640625 131.2484893798828 8152.93212890625 132.04620361328125 8845.248046875 133.64747619628906 4888.95068359375 133.66729736328125 10433.26171875 133.67828369140625 7815.4755859375 133.70950317382812 8110.650390625 133.72409057617188 5831.93701171875 133.7335662841797 9073.609375 133.75746154785156 8981.802734375 133.76943969726562 5945.09130859375 133.78851318359375 6856.7744140625 133.80506896972656 8079.1982421875 133.83233642578125 6298.74267578125 133.87808227539062 4955.19970703125 137.71531677246094 6499.23486328125 146.0614013671875 68392.2421875 158.03497314453125 13988.48046875 158.0406951904297 14518.6240234375 158.06138610839844 2846972.0 158.0888671875 16584.349609375 158.09471130371094 20075.294921875 166.6339569091797 9679.7841796875 170.98208618164062 6509.5185546875 175.08782958984375 101690.671875 191.07786560058594 6054.5322265625 191.09368896484375 10756.3232421875 191.10662841796875 14217.2431640625 191.12600708007812 14845.4365234375 191.1430206298828 7827.66845703125 192.32916259765625 12480.4423828125 198.68051147460938 8243.26171875 199.08815002441406 16864.84375 199.4680633544922 11058.123046875 199.6518096923828 4849.087890625 199.67153930664062 14111.63671875 199.71102905273438 10136.4150390625 199.7282257080078 7424.7119140625 199.75286865234375 12838.8017578125 199.77488708496094 7098.18896484375 199.79591369628906 9810.26171875 199.81607055664062 11427.150390625 199.8395538330078 10225.8916015625 199.871826171875 10119.0029296875 199.92465209960938 6165.935546875 199.95196533203125 10712.29296875 199.9837188720703 6709.20166015625 205.72232055664062 8081.26904296875 210.02931213378906 6236.833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677916 PEPMASS=217.098495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_serotonine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_serotonin [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677916 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677916 SCANS=608 55.98826599121094 10366.638671875 55.99245834350586 7738.59130859375 55.99776077270508 21454.6953125 56.00074768066406 19792.6796875 56.00284957885742 16210.681640625 56.004695892333984 14001.3349609375 56.01055908203125 30272.369140625 56.01456832885742 16182.087890625 56.017704010009766 27154.15234375 56.0238151550293 24460.4296875 56.0262336730957 34675.921875 56.02986526489258 12339.37109375 56.03211212158203 13133.791015625 56.03731155395508 16591.82421875 56.040077209472656 13926.251953125 56.04302978515625 11007.1767578125 56.050506591796875 26048.806640625 56.05404281616211 11098.703125 56.05674743652344 8766.64453125 56.06304168701172 19943.74609375 56.06508255004883 9528.96484375 56.06853103637695 14199.8291015625 56.07143783569336 5438.03955078125 56.07572555541992 13642.8056640625 56.080718994140625 13443.248046875 56.082942962646484 8920.0244140625 56.08872985839844 9819.8642578125 56.092674255371094 11418.296875 56.094913482666016 5257.173828125 56.100833892822266 9997.3974609375 56.105255126953125 5752.9658203125 56.1133918762207 7103.59130859375 57.65241622924805 5018.08544921875 61.21510696411133 4453.5849609375 65.07161712646484 4504.02392578125 70.45987701416016 5225.06298828125 71.91999816894531 6545.75634765625 71.92422485351562 7367.40771484375 71.92958068847656 9082.955078125 71.93230438232422 8793.30078125 71.93885803222656 12402.103515625 71.94145965576172 12882.40234375 71.94498443603516 8479.833984375 71.94844818115234 13414.990234375 71.95694732666016 21767.41015625 71.96170043945312 14231.642578125 71.96994018554688 11120.37890625 71.97737121582031 13931.921875 71.98466491699219 8410.783203125 71.99312591552734 8802.783203125 71.9974365234375 11925.6484375 72.00030517578125 11174.9912109375 72.0156478881836 10406.537109375 72.01819610595703 12840.4697265625 72.0354232788086 10659.9619140625 85.1469955444336 6450.75927734375 85.1517562866211 10698.07421875 85.16545104980469 5588.501953125 95.7554702758789 6370.27294921875 95.77408599853516 8508.439453125 95.78752899169922 13295.4267578125 95.7972640991211 16054.0751953125 95.80532836914062 5686.87744140625 95.80882263183594 7380.1806640625 95.8167724609375 4434.703125 95.821533203125 8078.1796875 95.8287353515625 7585.18701171875 95.83967590332031 7067.73779296875 95.8642578125 10609.5458984375 95.88004302978516 6132.4697265625 95.89163970947266 10844.935546875 95.91786193847656 7078.8994140625 116.05127716064453 9515.8291015625 130.0664825439453 67938.4296875 131.03794860839844 158254.890625 131.05088806152344 19229.859375 131.24526977539062 6913.56640625 132.0456085205078 33613.81640625 133.7714385986328 7888.52294921875 133.77806091308594 11403.265625 133.79505920410156 10848.9560546875 133.82528686523438 10561.1328125 133.8380126953125 6950.07470703125 133.86109924316406 7382.009765625 133.90281677246094 9627.0224609375 133.94912719726562 6215.9951171875 136.1785430908203 5652.57275390625 140.1292724609375 5248.4560546875 141.3002471923828 5861.1611328125 144.046142578125 7063.57861328125 146.0614471435547 171570.0625 157.05307006835938 25040.904296875 157.96926879882812 12590.814453125 157.97445678710938 21795.212890625 157.9866943359375 20118.015625 157.99278259277344 21876.12890625 157.99859619140625 27416.80859375 158.0047149658203 29374.953125 158.01060485839844 34079.70703125 158.01690673828125 31604.990234375 158.02267456054688 39759.17578125 158.02879333496094 45896.7109375 158.03457641601562 52372.18359375 158.04150390625 23683.126953125 158.06138610839844 6930723.5 158.08250427246094 56070.84765625 158.08880615234375 41428.90625 158.0948028564453 40954.57421875 158.10079956054688 38113.96875 158.10671997070312 37408.3515625 158.11285400390625 29329.453125 158.11874389648438 29493.396484375 158.1249237060547 24447.654296875 158.1307830810547 25677.068359375 158.14938354492188 14995.1142578125 158.1546173095703 23359.662109375 159.9170379638672 4769.7822265625 166.61376953125 8709.9111328125 166.7074737548828 5592.94091796875 168.70755004882812 4429.95751953125 173.5703887939453 5824.98876953125 175.087890625 242508.625 192.3240509033203 7283.1474609375 199.08815002441406 47640.76171875 199.45437622070312 13460.55859375 199.53549194335938 4855.8232421875 199.798828125 7153.126953125 199.8247528076172 11776.0234375 199.8599090576172 9293.9169921875 199.90357971191406 11569.80859375 199.97312927246094 9354.2314453125 199.9979705810547 7658.693359375 200.04563903808594 11933.4619140625 200.13572692871094 9077.423828125 205.6945343017578 7585.05322265625 209.84674072265625 6038.4794921875 210.9925537109375 5804.92041015625 219.21286010742188 5736.2724609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677917 PEPMASS=222.077438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677917 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677917 SCANS=531 55.98820114135742 114293.375 55.99049377441406 108934.3046875 55.994197845458984 89754.46875 56.000694274902344 191490.359375 56.00475311279297 39575.4296875 56.00670623779297 129005.7734375 56.00868225097656 61298.1328125 56.012359619140625 120697.609375 56.016685485839844 218707.921875 56.019832611083984 88529.4375 56.024906158447266 85099.421875 56.027496337890625 39142.5 56.03042221069336 76860.5234375 56.033634185791016 135605.109375 56.040096282958984 96013.671875 56.04233169555664 76035.015625 56.049190521240234 30316.0078125 56.05263900756836 117958.8984375 56.060237884521484 74191.125 56.0651969909668 108901.5078125 56.07225799560547 81303.1171875 56.0775032043457 65349.8671875 56.079036712646484 43349.19140625 56.08492660522461 65969.9921875 56.089847564697266 45485.3203125 56.09632873535156 72854.421875 56.102073669433594 31882.205078125 56.10847854614258 38233.453125 59.65057373046875 32091.908203125 67.35860443115234 28618.8671875 70.03028869628906 69880.0234375 71.90992736816406 56283.05859375 71.91525268554688 62287.02734375 71.91931915283203 27580.984375 71.9273452758789 126494.65625 71.93333435058594 67753.40625 71.9369125366211 93927.4765625 71.94445037841797 108553.1171875 71.94902038574219 102345.046875 71.95907592773438 27270.599609375 71.96475982666016 62571.43359375 71.96792602539062 77702.578125 71.97262573242188 98889.4609375 71.97847747802734 35428.4453125 71.98503875732422 72538.1015625 71.99694061279297 38029.32421875 72.00103759765625 47875.4296875 72.00428009033203 83139.3671875 72.01048278808594 51497.046875 72.02217102050781 59106.47265625 72.02880859375 31852.80859375 72.0416488647461 30856.4140625 74.02507781982422 318979.59375 85.20184326171875 74824.7890625 92.36685943603516 29201.9921875 95.7410888671875 36618.11328125 95.75357818603516 76288.53125 95.76152038574219 42617.171875 95.76820373535156 90947.4296875 95.78057861328125 92158.1796875 95.78960418701172 45074.71484375 95.8026351928711 37933.90234375 95.81472778320312 69542.0859375 95.82321166992188 54308.18359375 95.84413146972656 54429.2578125 95.84969329833984 45869.8046875 95.87255096435547 72780.8671875 95.89993286132812 51547.79296875 95.92913055419922 31122.798828125 102.72503662109375 35383.25 107.050537109375 1169692.625 112.71878814697266 30437.291015625 116.03565979003906 163329.75 119.05091094970703 170202.5 119.09066009521484 35502.58203125 121.28030395507812 27556.8046875 123.76570892333984 31229.783203125 129.3131103515625 27051.96875 131.2718963623047 50639.58203125 133.7477264404297 40498.38671875 133.75628662109375 44936.890625 133.7718048095703 71446.3515625 133.8012237548828 41927.28125 133.81605529785156 50138.84375 133.82615661621094 35130.36328125 133.86434936523438 42013.6484375 133.87611389160156 36074.70703125 133.92015075683594 31751.9921875 141.82693481445312 27539.26953125 163.040283203125 2223392.25 166.23590087890625 26988.69921875 166.2433319091797 38939.5234375 178.08763122558594 3235934.0 179.3696746826172 56385.39453125 179.50262451171875 48878.83203125 179.66294860839844 46427.37109375 179.67007446289062 54237.83984375 179.7587890625 39560.98828125 179.7645721435547 68262.578125 179.7792205810547 71112.90625 179.7934112548828 83451.9765625 179.8152313232422 101971.5859375 179.83116149902344 58036.53515625 179.83743286132812 88878.9765625 179.8466796875 50249.671875 179.85299682617188 66170.59375 179.8593292236328 99037.1953125 179.87400817871094 98702.65625 179.88160705566406 98848.6875 179.8955078125 137443.265625 179.9044647216797 83013.8828125 179.9108428955078 116030.15625 179.91844177246094 105456.875 179.92523193359375 128399.96875 179.93309020996094 108491.8125 179.94004821777344 125484.109375 179.94773864746094 121760.171875 179.9547119140625 145133.390625 179.962158203125 150737.0 179.96913146972656 180672.6875 179.97677612304688 178920.65625 179.98426818847656 180048.328125 179.99093627929688 229954.40625 179.9993896484375 203470.15625 180.0056610107422 283194.0625 180.0128173828125 333068.5 180.02218627929688 257740.59375 180.02720642089844 414214.9375 180.03590393066406 300073.5625 180.04156494140625 332547.375 180.0667266845703 60290804.0 180.09439086914062 304196.5625 180.10031127929688 422933.21875 180.1086883544922 298095.21875 180.1147918701172 381112.5625 180.12290954589844 247195.765625 180.13002014160156 229785.15625 180.1370391845703 233529.359375 180.1446075439453 203640.203125 180.15171813964844 201212.578125 180.1589813232422 186794.15625 180.16673278808594 148507.4375 180.1737518310547 149199.25 180.18142700195312 134080.171875 180.18788146972656 161109.546875 180.1974334716797 104987.6171875 180.20237731933594 168872.734375 180.21099853515625 91161.8515625 180.21771240234375 98227.078125 180.22531127929688 95592.5703125 180.23178100585938 129546.0390625 180.24644470214844 95570.3125 180.25393676757812 95554.859375 180.26829528808594 95147.6875 180.27633666992188 71827.734375 180.28350830078125 71100.3125 180.2905731201172 74557.984375 180.29954528808594 48181.76953125 180.3061065673828 61711.94140625 180.31222534179688 91652.453125 180.32119750976562 50311.2734375 180.3270721435547 59070.25390625 180.3343048095703 67615.1328125 180.34881591796875 78043.1640625 180.3780975341797 63003.109375 180.401123046875 37919.9921875 180.40748596191406 52981.98046875 180.43055725097656 37993.5625 180.43673706054688 54162.875 180.76756286621094 53345.9453125 192.36256408691406 62493.11328125 198.40533447265625 42458.8671875 199.17874145507812 81598.96875 199.77084350585938 45908.03515625 199.7896270751953 75054.8046875 199.8219757080078 74851.8203125 199.8698272705078 85740.484375 199.90097045898438 34260.296875 199.9388885498047 53716.234375 199.96939086914062 59077.6796875 199.986328125 46628.37109375 200.0208740234375 49221.375 200.14944458007812 39071.484375 200.2174530029297 42116.2265625 205.24029541015625 54726.16015625 223.32691955566406 29119.087890625 224.04779052734375 30267.193359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677918 PEPMASS=445.160309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677918 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677918 SCANS=1101 113.18653869628906 4913.490234375 114.34207153320312 4667.4375 127.7126235961914 4259.32080078125 131.2705078125 9300.4541015625 133.4506072998047 4402.8544921875 133.77813720703125 15111.20703125 133.7903289794922 5870.9072265625 133.80259704589844 7220.78759765625 133.82461547851562 11254.154296875 133.85372924804688 9800.5654296875 133.87953186035156 9985.166015625 133.89048767089844 7959.810546875 133.9252471923828 5733.47021484375 142.00099182128906 4836.0791015625 148.1655731201172 4650.4091796875 148.22251892089844 5490.1708984375 165.70423889160156 5158.0166015625 166.91677856445312 4462.86669921875 178.20162963867188 5150.99462890625 192.36105346679688 12200.7099609375 195.21092224121094 5709.005859375 198.4080352783203 6402.31640625 199.1796417236328 10595.5 199.8221435546875 8072.9892578125 199.8424835205078 11661.189453125 199.87301635742188 6152.92919921875 199.89878845214844 9481.919921875 199.95767211914062 7951.33642578125 199.9978790283203 11946.7412109375 200.08639526367188 10777.3251953125 200.16555786132812 4782.61962890625 205.23831176757812 6353.3623046875 215.51104736328125 4782.96630859375 241.14674377441406 4488.0888671875 253.505126953125 5758.8037109375 259.7563781738281 12765.5126953125 271.2586669921875 14786.8056640625 280.4477844238281 5544.03271484375 280.6506652832031 6324.50537109375 283.8632507324219 14308.8125 302.4394836425781 4763.64892578125 302.46929931640625 4374.2939453125 317.7292785644531 5082.66357421875 330.3106689453125 5823.20068359375 330.427734375 4496.49560546875 330.491943359375 5754.26025390625 330.6365966796875 5283.7197265625 339.2727966308594 10167.275390625 340.88873291015625 8910.89453125 340.94073486328125 35146.0078125 340.9889831542969 6203.00927734375 341.0461120605469 8024.0849609375 343.55914306640625 5967.33349609375 349.02728271484375 7015.32275390625 354.29974365234375 13917.4169921875 370.522216796875 4863.99072265625 398.5968933105469 5050.72900390625 398.6286315917969 4420.49169921875 429.7661437988281 5399.4130859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677919 PEPMASS=467.143677 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677919 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677919 SCANS=535 115.44805908203125 6168.4755859375 116.02915954589844 5575.10205078125 131.27145385742188 10643.0361328125 133.74551391601562 5996.23291015625 133.75851440429688 12984.095703125 133.77786254882812 10966.65625 133.79031372070312 7118.185546875 133.80381774902344 7573.17041015625 133.83432006835938 5970.92724609375 133.8524627685547 6161.31005859375 133.86544799804688 9563.712890625 133.91168212890625 7953.01220703125 136.7136688232422 5702.8740234375 157.46466064453125 8135.19775390625 163.0400848388672 39706.90625 166.2457275390625 5535.38525390625 178.0876007080078 13257.2705078125 180.06671142578125 261669.8125 192.36044311523438 9814.77734375 199.18092346191406 12728.201171875 199.78501892089844 12423.6240234375 199.80575561523438 9884.5576171875 199.82879638671875 11819.8056640625 199.86605834960938 12280.0693359375 199.91195678710938 6899.1484375 199.93130493164062 5171.82568359375 199.96759033203125 14179.17578125 200.04856872558594 6890.76416015625 200.0707550048828 7904.703125 205.24049377441406 8298.453125 206.51193237304688 5340.5478515625 214.32745361328125 7229.70751953125 222.07728576660156 866395.1875 226.0459442138672 6408.49658203125 244.05938720703125 101571.546875 259.718994140625 4993.7119140625 259.7584228515625 6963.62109375 263.086181640625 5690.927734375 266.6397399902344 6654.97607421875 271.26092529296875 20003.802734375 273.6095275878906 8124.39404296875 278.64117431640625 6198.21875 279.592529296875 9449.2275390625 279.72705078125 7228.39111328125 283.86260986328125 12641.5478515625 291.2892150878906 5099.10693359375 294.9589538574219 4872.2822265625 322.406982421875 5081.1953125 330.2293701171875 5517.6435546875 330.37274169921875 6556.83935546875 330.5246276855469 7148.4384765625 330.5841064453125 4579.318359375 339.27398681640625 9753.767578125 340.8492431640625 33652.00390625 340.89447021484375 7165.28759765625 354.2972717285156 15103.9326171875 461.79156494140625 8141.38916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677920 PEPMASS=222.077423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677920 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677920 SCANS=527 51.584896087646484 13975.9296875 55.96503448486328 18456.822265625 55.96857833862305 27852.02734375 55.97195816040039 58266.0078125 55.97500991821289 26732.912109375 55.977325439453125 20211.359375 55.9832763671875 82672.2109375 55.9897575378418 27866.6953125 55.992591857910156 50158.54296875 55.99500274658203 24743.0390625 56.00177001953125 80226.0078125 56.0047721862793 100288.796875 56.00936508178711 46919.57421875 56.01166915893555 30208.0 56.01461410522461 35120.48046875 56.018035888671875 38735.16015625 56.02043533325195 36160.6171875 56.025753021240234 47398.47265625 56.030059814453125 23765.970703125 56.0362548828125 43917.17578125 56.041839599609375 31962.759765625 56.04575729370117 23486.177734375 56.04793930053711 52676.81640625 56.05146026611328 25006.37109375 56.05406188964844 36102.70703125 56.05752944946289 17113.7890625 56.05997085571289 48588.7265625 56.06389617919922 25931.26953125 56.0665168762207 19122.0546875 56.072181701660156 28769.353515625 56.076045989990234 20195.77734375 56.08441925048828 24874.10546875 56.088253021240234 13070.125 67.54953002929688 12376.298828125 67.93951416015625 15462.0341796875 70.03028869628906 52782.1796875 71.8899917602539 26447.771484375 71.89717864990234 14689.3515625 71.89875030517578 14037.94921875 71.90348815917969 48719.8046875 71.9063949584961 52649.40625 71.91665649414062 13824.326171875 71.92364501953125 41766.80078125 71.9300765991211 50441.234375 71.93409729003906 44086.265625 71.93962097167969 35222.9609375 71.94558715820312 28288.279296875 71.9485092163086 20697.5390625 71.9538345336914 18422.8828125 71.96558380126953 47584.71484375 71.9756851196289 17262.974609375 71.97947692871094 24640.228515625 71.9834976196289 31321.03125 71.99308776855469 27279.30859375 71.99696350097656 16971.166015625 72.00899505615234 18996.609375 72.04959869384766 14431.322265625 74.025146484375 240037.40625 85.2104721069336 47347.40625 85.21587371826172 18487.763671875 87.06522369384766 12602.5947265625 87.95572662353516 17017.634765625 92.58871459960938 12916.724609375 93.03518676757812 33753.73828125 94.72142028808594 12423.0078125 95.72027587890625 19308.900390625 95.72692108154297 30755.150390625 95.7424545288086 17217.427734375 95.7550277709961 30388.904296875 95.76258087158203 35585.75390625 95.776123046875 32593.009765625 95.78832244873047 28126.58203125 95.81742095947266 37726.04296875 95.82660675048828 14400.8203125 95.83218383789062 22373.923828125 95.84426879882812 24425.015625 95.85874938964844 17870.22265625 95.87389373779297 25956.203125 95.8801040649414 13411.1611328125 98.0247802734375 28138.548828125 106.04270935058594 25197.912109375 107.0506591796875 963792.0625 111.16776275634766 15746.7978515625 116.03590393066406 127713.84375 119.05059051513672 132962.09375 131.274658203125 17149.5 131.7393035888672 12791.689453125 133.4600372314453 12499.326171875 133.68798828125 24341.24609375 133.69900512695312 15605.087890625 133.7080078125 17339.197265625 133.73617553710938 29119.0390625 133.7518768310547 18407.884765625 133.7637939453125 23432.984375 133.7752685546875 14563.1298828125 133.78988647460938 21120.359375 133.84268188476562 23827.23046875 133.85313415527344 22416.345703125 137.3317413330078 12829.078125 139.73292541503906 12956.25 141.32986450195312 12949.0439453125 144.46670532226562 16066.2802734375 149.7064208984375 17481.787109375 163.04051208496094 1623144.25 166.2456817626953 17953.44921875 168.22230529785156 12718.19921875 170.03663635253906 16811.24609375 178.03419494628906 21024.51953125 178.04293823242188 13775.0185546875 178.08792114257812 2515067.25 179.3704376220703 38259.359375 179.4974822998047 13258.69921875 179.5025634765625 24511.77734375 179.5325927734375 19198.6484375 179.53903198242188 28536.060546875 179.5630340576172 15580.3779296875 179.5681610107422 27566.814453125 179.60536193847656 20978.197265625 179.6118621826172 28803.42578125 179.61984252929688 24295.138671875 179.62652587890625 24091.453125 179.6347198486328 21648.197265625 179.64085388183594 31928.552734375 179.64930725097656 21717.755859375 179.65573120117188 29255.75390625 179.67054748535156 27525.728515625 179.67762756347656 32269.037109375 179.68548583984375 24910.1875 179.69183349609375 37773.94921875 179.70619201660156 44113.13671875 179.7148895263672 25691.42578125 179.72125244140625 34577.734375 179.72857666015625 35569.22265625 179.7364959716797 29695.94921875 179.7429656982422 41544.8828125 179.75135803222656 29601.404296875 179.75743103027344 45147.1640625 179.76568603515625 33706.109375 179.77207946777344 47834.6171875 179.78005981445312 32448.24609375 179.78790283203125 34178.5078125 179.79383850097656 51151.40234375 179.80198669433594 41154.61328125 179.8086395263672 50296.1171875 179.8160400390625 51394.953125 179.82371520996094 46653.63671875 179.83067321777344 51242.34375 179.83778381347656 58039.484375 179.8457794189453 43459.37890625 179.8536376953125 48495.7890625 179.8592987060547 80853.828125 179.8678436279297 53233.31640625 179.87451171875 64180.53125 179.88140869140625 78538.3203125 179.8899383544922 53625.6796875 179.8964080810547 68988.0703125 179.90347290039062 80221.3984375 179.9107666015625 85554.390625 179.9188690185547 74720.546875 179.9252166748047 102506.1875 179.93374633789062 77703.3984375 179.9397430419922 113081.3203125 179.94766235351562 103306.9765625 179.95458984375 119359.984375 179.96249389648438 104680.65625 179.96902465820312 147919.25 179.97695922851562 119731.0390625 179.98402404785156 144286.671875 179.9910430908203 173990.546875 179.99871826171875 170938.296875 180.00570678710938 199711.734375 180.0135040283203 197027.015625 180.0203399658203 250815.015625 180.02749633789062 292816.0 180.03526306152344 240253.015625 180.0419464111328 210286.671875 180.06686401367188 43613312.0 180.0936279296875 268458.9375 180.10049438476562 316008.65625 180.10830688476562 231193.796875 180.11524963378906 231544.671875 180.12246704101562 222312.625 180.13018798828125 173236.8125 180.1369171142578 194398.28125 180.1448516845703 140576.390625 180.15171813964844 148860.90625 180.15908813476562 137872.859375 180.1666717529297 117496.6796875 180.17352294921875 129963.3984375 180.1814727783203 95762.4140625 180.18817138671875 109779.9140625 180.19601440429688 89176.015625 180.20278930664062 107118.34375 180.2107696533203 74304.203125 180.21737670898438 89216.0 180.22494506835938 77466.1953125 180.23294067382812 62835.9453125 180.2394561767578 74417.625 180.24655151367188 86819.015625 180.25515747070312 53691.26171875 180.26138305664062 65364.67578125 180.2684783935547 76682.8203125 180.27801513671875 41551.6171875 180.28317260742188 60817.05859375 180.29058837890625 62927.87890625 180.2983856201172 47334.75390625 180.3054656982422 50564.1953125 180.31285095214844 50286.765625 180.3197479248047 55877.796875 180.32785034179688 38413.9140625 180.33473205566406 41981.328125 180.3421630859375 40457.96875 180.349365234375 42779.78125 180.35647583007812 46820.6796875 180.36439514160156 35390.57421875 180.37115478515625 41614.66796875 180.3787841796875 36520.078125 180.38597106933594 37821.8671875 180.39312744140625 39725.51171875 180.4011688232422 30575.490234375 180.40762329101562 40533.97265625 180.42276000976562 29711.36328125 180.42987060546875 32089.27734375 180.4371795654297 32516.390625 180.44512939453125 26177.583984375 180.4514617919922 37640.96875 180.45986938476562 23408.404296875 180.46640014648438 27940.330078125 180.47503662109375 23398.48046875 180.48077392578125 34613.0703125 180.50340270996094 24224.91796875 180.51026916503906 29147.220703125 180.51852416992188 20853.056640625 180.52488708496094 29771.626953125 180.54782104492188 19337.173828125 180.5541534423828 26996.984375 180.5629425048828 18830.52734375 180.56869506835938 29183.189453125 180.63699340820312 18223.828125 180.64218139648438 24210.01953125 180.64938354492188 23459.158203125 180.67138671875 26206.47265625 180.76760864257812 49909.1640625 180.78079223632812 22048.12890625 185.1585235595703 14623.4150390625 192.36300659179688 18897.087890625 198.4124755859375 27506.462890625 199.18162536621094 37550.62890625 199.7244415283203 20362.232421875 199.7611083984375 31148.5 199.7748260498047 30944.556640625 199.8186492919922 24702.3359375 199.84701538085938 19608.591796875 199.8793487548828 33654.6953125 199.93408203125 18616.759765625 199.9635772705078 25499.5390625 200.13258361816406 12836.6064453125 205.2423858642578 23820.4375 END IONS BEGIN IONS TITLE=CCMSLIB00006677921 PEPMASS=445.162354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677921 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677921 SCANS=530 133.5791015625 12317.1123046875 133.6814727783203 16110.7490234375 133.70616149902344 24383.873046875 133.71615600585938 17586.0078125 133.73585510253906 18962.822265625 133.77586364746094 22322.58203125 133.78744506835938 20399.111328125 133.80389404296875 17603.12109375 133.8614501953125 15777.732421875 133.8909454345703 16195.7470703125 137.39122009277344 13506.3232421875 144.27296447753906 11127.08203125 157.47454833984375 14849.5693359375 163.0404510498047 381942.84375 164.04403686523438 38074.1640625 166.24200439453125 20107.3515625 170.99000549316406 12922.3876953125 178.08758544921875 206317.265625 179.08985900878906 21734.1015625 180.0669403076172 4191357.25 180.09413146972656 18448.431640625 180.10057067871094 26040.109375 181.0702667236328 496292.78125 192.37054443359375 25255.384765625 198.41357421875 20820.37109375 199.1834716796875 33308.03515625 199.70880126953125 19372.314453125 199.72923278808594 30204.259765625 199.76467895507812 31649.15625 199.7884521484375 21166.224609375 199.8201904296875 39357.51953125 199.8385009765625 19461.05859375 199.88906860351562 40645.59375 199.9698028564453 28992.638671875 202.88400268554688 16120.919921875 205.23570251464844 25194.294921875 214.32264709472656 12507.29296875 214.3453369140625 12670.8837890625 214.35678100585938 12272.4599609375 221.11668395996094 28553.158203125 221.5641632080078 17498.2421875 221.58518981933594 15716.0458984375 221.5946807861328 20430.630859375 221.60511779785156 12550.666015625 221.6436767578125 20967.17578125 221.6632843017578 32652.1640625 221.7012939453125 18132.220703125 221.71336364746094 23598.796875 221.73426818847656 31310.970703125 221.7447052001953 22840.857421875 221.76202392578125 29849.578125 221.7742919921875 29868.216796875 221.78529357910156 26327.900390625 221.79452514648438 27300.03125 221.8126983642578 37179.6875 221.82447814941406 33373.06640625 221.83660888671875 29765.52734375 221.85446166992188 37145.875 221.8737030029297 48702.56640625 221.89393615722656 47017.49609375 221.91343688964844 59064.7109375 221.92506408691406 52794.03125 221.94320678710938 82096.4921875 221.96475219726562 77828.375 221.9755401611328 78332.2578125 221.98516845703125 86540.6328125 222.00485229492188 114564.6484375 222.01422119140625 136945.53125 222.03323364257812 164102.03125 222.04275512695312 104049.7265625 222.07748413085938 26493812.0 222.1150360107422 140130.921875 222.1333770751953 149569.359375 222.1457061767578 102065.7421875 222.1630401611328 97179.4453125 222.17405700683594 89437.640625 222.18402099609375 82322.5390625 222.1951446533203 65132.9921875 222.20399475097656 64583.85546875 222.2147674560547 57175.25 222.2238311767578 59306.95703125 222.23602294921875 49291.1015625 222.24365234375 54533.10546875 222.26332092285156 45436.9765625 222.2740478515625 48168.83203125 222.2932586669922 44125.578125 222.30584716796875 32575.732421875 222.31472778320312 33778.28515625 222.32403564453125 34711.1328125 222.35342407226562 32021.4453125 222.3657989501953 25837.3984375 222.3741455078125 28000.818359375 222.39369201660156 28078.189453125 222.4133758544922 39697.66796875 222.4336395263672 24989.58203125 222.44656372070312 16693.060546875 222.46365356445312 33615.26171875 222.48361206054688 20789.45703125 222.49502563476562 21074.666015625 222.5148468017578 16068.599609375 222.52471923828125 17450.154296875 222.5443878173828 17622.091796875 223.00439453125 14934.47265625 223.0160675048828 21586.9921875 223.03321838378906 17209.4921875 223.04457092285156 31543.23828125 223.0808563232422 3400878.25 223.1229705810547 14611.2255859375 223.13430786132812 18091.234375 223.14620971679688 18476.041015625 223.1577911376953 15595.3212890625 232.54566955566406 13716.9775390625 240.30267333984375 14265.2607421875 256.19049072265625 16647.21484375 259.7523498535156 22068.484375 262.0432434082031 12985.9169921875 271.27435302734375 42147.09375 273.6122741699219 21118.87890625 278.15765380859375 12291.4775390625 279.38983154296875 14616.4248046875 280.7975158691406 16099.986328125 283.8610534667969 39021.71484375 330.31005859375 21788.220703125 330.4476013183594 28347.4765625 339.2747497558594 36920.39453125 340.87353515625 92126.5859375 340.9779968261719 16292.0419921875 354.3133850097656 35083.07421875 354.39105224609375 13256.5029296875 410.9232177734375 18111.541015625 429.36187744140625 12835.53515625 432.1233215332031 15954.591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677922 PEPMASS=467.144318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677922 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677922 SCANS=535 133.7304229736328 6701.5146484375 133.73951721191406 11935.2548828125 133.74632263183594 6390.287109375 133.7615509033203 9000.58984375 133.78616333007812 9433.8974609375 133.81358337402344 7971.5859375 133.82916259765625 8806.9052734375 133.84568786621094 9317.71484375 133.8634033203125 5416.52880859375 133.87110900878906 5591.56982421875 133.8825225830078 5630.35107421875 133.9294891357422 5158.6083984375 137.3721466064453 5517.39404296875 163.0401611328125 46876.17578125 166.2367706298828 8177.25390625 178.08702087402344 15320.779296875 180.06668090820312 377903.125 180.95057678222656 4902.0322265625 191.79322814941406 4819.162109375 197.3214111328125 4984.34521484375 198.41189575195312 7903.80712890625 199.1843719482422 12650.9375 199.76901245117188 14815.47265625 199.8563232421875 13992.8984375 199.8802032470703 5836.3310546875 199.9314727783203 12155.47265625 199.9492950439453 11837.2119140625 199.97286987304688 10076.6142578125 199.99069213867188 8002.6171875 200.07569885253906 8292.6240234375 200.16258239746094 5603.46923828125 203.98448181152344 5694.984375 205.23046875 6761.48095703125 215.73777770996094 5799.53759765625 222.0773468017578 1183350.125 226.04852294921875 5520.7548828125 244.0594482421875 146002.71875 259.74627685546875 11171.91796875 271.2636413574219 10802.7109375 273.6144104003906 9126.3681640625 278.43695068359375 4379.4189453125 278.6036376953125 6247.79296875 279.6219177246094 5505.078125 283.8631896972656 11027.8544921875 330.1938781738281 6873.29052734375 330.50360107421875 4844.11181640625 330.5522766113281 6748.38818359375 330.6108093261719 5206.27880859375 330.7825927734375 4902.7333984375 339.2586669921875 13726.6962890625 340.7539367675781 10007.982421875 340.8603820800781 33454.8828125 354.3039245605469 11287.59375 384.68194580078125 6481.48876953125 410.8988342285156 5200.43115234375 456.9547424316406 6893.13623046875 475.0555114746094 6995.65869140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677923 PEPMASS=222.077423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677923 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677923 SCANS=529 50.82650375366211 6115.20068359375 55.962860107421875 10816.0673828125 55.965999603271484 10933.7353515625 55.97220993041992 15606.123046875 55.97523880004883 19963.4140625 55.977867126464844 26624.072265625 55.981163024902344 4780.86962890625 55.983577728271484 24464.01171875 55.986080169677734 13409.7119140625 55.9900016784668 30776.359375 55.9951286315918 21063.677734375 55.99934768676758 32557.822265625 56.00288009643555 7778.2646484375 56.005123138427734 10622.0625 56.00762176513672 20018.748046875 56.01033020019531 12458.5634765625 56.01289367675781 9121.1591796875 56.015628814697266 18019.4609375 56.01939392089844 13795.625 56.022579193115234 18780.6796875 56.02508544921875 14070.033203125 56.029449462890625 5878.20947265625 56.03215789794922 9690.9677734375 56.03473663330078 18464.65625 56.0377082824707 15482.48046875 56.04240417480469 9081.03125 56.047149658203125 7692.8681640625 56.04978942871094 16342.41015625 56.05204772949219 8449.708984375 56.05457305908203 11441.4541015625 56.0620231628418 15624.9130859375 56.06488037109375 8240.3466796875 56.066650390625 8773.53125 56.07395553588867 9282.8056640625 56.07913589477539 5958.81494140625 56.086456298828125 8995.556640625 63.737762451171875 5595.38134765625 70.03005981445312 11345.708984375 70.85006713867188 4793.06884765625 71.89020538330078 6912.88427734375 71.8951416015625 15570.1884765625 71.90322875976562 11478.2021484375 71.9067611694336 14474.2939453125 71.91263580322266 24350.48828125 71.92139434814453 18075.75 71.92686462402344 16801.2578125 71.93232727050781 5295.65869140625 71.94245147705078 12721.0537109375 71.95054626464844 11641.703125 71.95679473876953 9522.8408203125 71.96430206298828 12845.3642578125 71.97444915771484 7427.6220703125 71.98228454589844 16301.5673828125 71.9910659790039 6613.544921875 71.99990844726562 11885.779296875 72.0174560546875 6815.67236328125 72.03617095947266 5423.791015625 74.02513885498047 55355.31640625 83.80435180664062 4674.46142578125 85.22040557861328 19474.9765625 88.08731079101562 5631.24267578125 94.37479400634766 4062.6767578125 95.70972442626953 8611.552734375 95.71575927734375 6586.99755859375 95.72611999511719 10663.6728515625 95.7359390258789 16220.6748046875 95.7417984008789 11547.728515625 95.75016784667969 9217.78515625 95.7586669921875 10012.5517578125 95.77645111083984 9912.0693359375 95.78194427490234 8943.50390625 95.79364776611328 8201.9052734375 95.81584930419922 11111.7373046875 95.83033752441406 7115.56689453125 95.8427963256836 10439.8037109375 95.86949157714844 9630.4453125 96.16325378417969 4713.26708984375 98.02545166015625 9874.193359375 99.41288757324219 4417.65576171875 102.72462463378906 5114.94970703125 107.05059814453125 220526.421875 116.03575134277344 31198.314453125 119.0505599975586 29234.759765625 128.7769317626953 4858.33544921875 131.27224731445312 8525.517578125 132.3216552734375 5196.69677734375 133.6856689453125 6059.0419921875 133.71356201171875 12696.7197265625 133.73043823242188 9910.0185546875 133.76402282714844 8100.50537109375 133.77333068847656 7259.18017578125 133.7982940673828 11716.50390625 137.3908233642578 8456.876953125 137.48101806640625 5500.1162109375 163.04042053222656 388337.625 167.85614013671875 6110.658203125 176.08189392089844 4847.404296875 178.0877685546875 566558.75 179.40310668945312 5022.96533203125 179.4074249267578 6172.0078125 179.7003173828125 6255.4951171875 179.7066192626953 8725.26171875 179.73008728027344 5777.04052734375 179.73574829101562 10259.5791015625 179.7511749267578 7116.38720703125 179.75738525390625 10908.2099609375 179.76646423339844 7490.2412109375 179.77183532714844 12854.56640625 179.78636169433594 15157.5078125 179.7953338623047 8137.59912109375 179.80137634277344 13826.4130859375 179.81687927246094 9265.7646484375 179.82315063476562 14544.6484375 179.83102416992188 11863.267578125 179.83782958984375 16341.47265625 179.84539794921875 11278.529296875 179.853759765625 11229.4443359375 179.85928344726562 19676.677734375 179.86749267578125 12486.6416015625 179.87583923339844 11952.306640625 179.88119506835938 20872.638671875 179.8896942138672 13585.6181640625 179.89639282226562 17405.3515625 179.9033966064453 20423.19921875 179.9110565185547 17884.189453125 179.91868591308594 18018.166015625 179.92515563964844 24247.37109375 179.93350219726562 18863.8984375 179.9398956298828 25680.125 179.9474334716797 25712.771484375 179.95458984375 27443.318359375 179.96310424804688 23787.794921875 179.9688720703125 35695.34375 179.97727966308594 30124.73828125 179.98358154296875 41120.828125 179.99168395996094 36216.5625 179.99819946289062 50770.27734375 180.00613403320312 43268.0234375 180.01324462890625 51095.55078125 180.02032470703125 60598.27734375 180.0279541015625 61287.328125 180.03488159179688 70895.0859375 180.0418243408203 57998.99609375 180.06687927246094 10884560.0 180.093505859375 63052.484375 180.10093688964844 63029.37109375 180.10784912109375 66281.1875 180.1153106689453 57439.03515625 180.12255859375 53431.09375 180.1297607421875 49875.4140625 180.13760375976562 37618.8515625 180.14422607421875 44120.6015625 180.15281677246094 29252.373046875 180.1586151123047 43082.55859375 180.17320251464844 36641.50390625 180.1812744140625 25824.58984375 180.1884307861328 25398.75390625 180.19580078125 21966.751953125 180.20297241210938 22418.578125 180.21034240722656 21401.802734375 180.21768188476562 21172.626953125 180.22471618652344 21246.6640625 180.2325897216797 15971.4794921875 180.23960876464844 16717.708984375 180.2468719482422 16852.58203125 180.2542266845703 15778.65625 180.26168823242188 15007.1640625 180.2685089111328 18134.32421875 180.2771759033203 10647.23046875 180.2832794189453 15427.8818359375 180.2910614013672 12864.701171875 180.29791259765625 13507.435546875 180.30551147460938 11709.2744140625 180.31259155273438 13147.1865234375 180.32774353027344 9575.3740234375 180.33441162109375 11902.7822265625 180.34288024902344 8264.8447265625 180.3489227294922 12317.7314453125 180.3642120361328 8816.2236328125 180.37115478515625 11438.33984375 180.37904357910156 9121.0478515625 180.38592529296875 7945.44873046875 180.39292907714844 10634.8193359375 180.44395446777344 9943.5341796875 180.45335388183594 5230.6298828125 180.45872497558594 8743.375 180.77249145507812 7834.67431640625 192.3612518310547 12630.5185546875 195.83604431152344 5694.30078125 198.4117431640625 7250.52294921875 198.69078063964844 5431.95263671875 199.1785430908203 11006.9541015625 199.72203063964844 11671.0830078125 199.75799560546875 7667.55029296875 199.80599975585938 11900.693359375 199.87818908691406 12763.513671875 199.90390014648438 9524.232421875 199.9257354736328 6928.58740234375 199.95896911621094 11860.865234375 199.98809814453125 8897.5546875 200.1507568359375 6770.88818359375 232.61444091796875 4947.40380859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677924 PEPMASS=445.161835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677924 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677924 SCANS=519 111.05517578125 9756.3701171875 111.96711730957031 9887.796875 115.4705810546875 9445.1337890625 131.2714385986328 16539.076171875 133.7406463623047 17603.693359375 133.76821899414062 10986.4609375 133.78208923339844 9197.8623046875 133.8350372314453 9993.6416015625 133.8568115234375 10375.4609375 133.8641357421875 12233.46875 133.87774658203125 12375.67578125 133.88522338867188 11983.6025390625 134.01690673828125 10632.36328125 137.39573669433594 10918.630859375 152.26876831054688 10696.2490234375 163.04019165039062 266726.75 164.04379272460938 19421.685546875 166.24913024902344 15087.90234375 178.08729553222656 133524.296875 180.06678771972656 2664332.0 181.0701141357422 250035.0 198.40989685058594 14576.1103515625 199.1805419921875 21766.685546875 199.76229858398438 22638.18359375 199.77957153320312 17543.08984375 199.81443786621094 14361.9326171875 199.84251403808594 21241.751953125 199.86927795410156 13226.865234375 199.93655395507812 26019.8515625 199.9768829345703 15092.3701171875 200.01927185058594 19816.908203125 200.06478881835938 14182.232421875 200.10255432128906 11029.7939453125 204.57847595214844 8859.888671875 205.2452392578125 16052.84375 221.5526123046875 10055.6630859375 221.5632781982422 12613.447265625 221.61720275878906 8318.859375 221.62567138671875 8652.53125 221.63897705078125 9528.2109375 221.6532440185547 16585.23828125 221.69183349609375 14832.5 221.71363830566406 18793.642578125 221.72811889648438 10322.00390625 221.74160766601562 14224.3125 221.76412963867188 17070.4609375 221.78369140625 17578.87890625 221.79469299316406 18144.88671875 221.8121795654297 19305.5390625 221.82350158691406 20663.0703125 221.84078979492188 19571.123046875 221.85353088378906 24406.740234375 221.893798828125 31984.708984375 221.9061737060547 27168.7578125 221.92459106445312 35382.94140625 221.93406677246094 36465.27734375 221.9501953125 36440.58203125 221.96337890625 53939.9296875 221.9864044189453 54990.984375 221.99440002441406 64080.0703125 222.02076721191406 77639.5 222.03298950195312 103653.9140625 222.04312133789062 84650.2421875 222.07723999023438 16895146.0 222.11561584472656 83783.1640625 222.1300811767578 81257.78125 222.13906860351562 74495.671875 222.1529998779297 70954.890625 222.1671600341797 51356.2109375 222.1826934814453 54448.0859375 222.20274353027344 50391.93359375 222.22207641601562 43980.29296875 222.23440551757812 32120.583984375 222.25323486328125 29702.080078125 222.27236938476562 27488.30859375 222.29078674316406 21269.36328125 222.31312561035156 22054.1484375 222.33245849609375 25030.744140625 222.34539794921875 17648.580078125 222.3602294921875 15872.220703125 222.37356567382812 18491.822265625 222.387451171875 12969.29296875 222.40298461914062 16348.064453125 222.41453552246094 13689.810546875 222.43296813964844 18193.3671875 222.45391845703125 14291.2890625 222.4933319091797 11970.5263671875 222.5047149658203 10208.14453125 222.60337829589844 8207.681640625 223.0373077392578 25131.94140625 223.0806427001953 1936350.25 233.0452880859375 9073.966796875 249.866455078125 9244.060546875 259.76287841796875 20372.96875 260.7882385253906 8570.4375 271.25970458984375 29876.15234375 273.6095275878906 14451.7490234375 278.3681945800781 9925.1005859375 279.6099853515625 14237.3798828125 279.8544616699219 10792.9306640625 280.1444091796875 10013.333984375 280.3020935058594 9828.6552734375 283.8614501953125 19046.2109375 330.3366394042969 15487.37890625 330.40362548828125 8357.0576171875 330.52325439453125 15343.4267578125 339.2839660644531 26117.693359375 340.4308776855469 8985.6083984375 340.7870788574219 15163.35546875 340.89569091796875 65664.5390625 354.2965393066406 32640.576171875 410.9019470214844 12781.6591796875 422.3092346191406 8720.525390625 446.2801513671875 10515.4873046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677925 PEPMASS=467.144165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677925 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677925 SCANS=524 131.26974487304688 7292.05126953125 133.66030883789062 5445.70703125 133.6757049560547 6459.93212890625 133.69969177246094 9029.822265625 133.7189483642578 14163.4443359375 133.74449157714844 8217.330078125 133.7604217529297 7047.69677734375 133.778076171875 7372.0703125 133.809814453125 8761.8759765625 133.85479736328125 6060.60693359375 137.39707946777344 5461.2861328125 139.26336669921875 5144.6240234375 157.46511840820312 7171.87060546875 163.04019165039062 35204.59765625 166.24887084960938 6861.64306640625 168.50575256347656 4702.9033203125 171.7794189453125 5087.53857421875 173.60386657714844 7717.6044921875 178.0869140625 11394.029296875 180.0666046142578 305110.625 184.85423278808594 4278.107421875 198.40895080566406 8941.611328125 199.18234252929688 13133.9208984375 199.7022705078125 9829.4736328125 199.7412567138672 14175.9716796875 199.78407287597656 12307.765625 199.8160400390625 6849.080078125 199.85549926757812 7357.609375 199.88504028320312 8426.9130859375 199.90414428710938 9855.7470703125 199.9259033203125 9255.2138671875 199.96310424804688 5212.2998046875 199.9846649169922 7611.31103515625 200.01402282714844 4892.0322265625 200.1055908203125 5923.583984375 201.46641540527344 6147.99169921875 205.24530029296875 8448.76953125 222.07716369628906 1031266.1875 244.05911254882812 115721.34375 259.76483154296875 10919.01953125 271.256591796875 16446.4140625 279.9918212890625 5940.51708984375 283.86199951171875 14016.1845703125 293.72381591796875 5300.59716796875 330.24993896484375 6371.32958984375 330.4465637207031 5637.85302734375 339.2806396484375 13610.16015625 340.88031005859375 36448.10546875 340.92108154296875 4742.27392578125 348.968994140625 5468.6982421875 354.29571533203125 18199.51953125 386.5426940917969 4771.18994140625 461.805908203125 7598.8115234375 476.58587646484375 5354.1376953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677926 PEPMASS=222.077408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677926 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677926 SCANS=517 56.00136947631836 7155.853515625 56.007938385009766 6938.5595703125 56.01080322265625 17442.625 56.014366149902344 20181.41015625 56.01997756958008 27410.314453125 56.022220611572266 21764.203125 56.02544021606445 22742.328125 56.02774429321289 19634.5 56.03219985961914 36817.49609375 56.03685760498047 25619.080078125 56.04082107543945 19902.208984375 56.04388427734375 9097.9970703125 56.04509735107422 8262.8330078125 56.04911422729492 12870.4013671875 56.05143737792969 9924.052734375 56.053955078125 19035.822265625 56.0570068359375 18995.287109375 56.05971145629883 18851.021484375 56.0626106262207 9438.5234375 56.06585693359375 7016.58544921875 56.0693359375 12009.6494140625 56.07253646850586 15964.1044921875 56.07574462890625 12539.865234375 56.07830810546875 9097.8349609375 56.08102035522461 7907.93896484375 56.08586120605469 10919.8603515625 56.08769607543945 13311.3701171875 56.09096145629883 12781.6953125 56.092445373535156 10177.75390625 56.096744537353516 5369.98046875 56.09983825683594 12919.8818359375 56.10332107543945 10061.1220703125 56.105167388916016 7598.849609375 56.10897445678711 6224.69873046875 56.111915588378906 9469.1201171875 56.115150451660156 7741.86181640625 56.12447738647461 8089.53759765625 56.128055572509766 5082.10888671875 61.52543640136719 5328.6513671875 63.40086364746094 4909.3876953125 69.35787200927734 5664.3896484375 69.64574432373047 4263.02490234375 70.03028869628906 20587.2734375 71.940673828125 9173.2216796875 71.9453125 8652.673828125 71.95276641845703 16202.5244140625 71.95785522460938 16266.546875 71.96268463134766 19869.3046875 71.9675521850586 13036.0703125 71.97052001953125 12856.5087890625 71.976318359375 14236.48828125 71.99156951904297 13163.662109375 71.99903869628906 16449.724609375 72.00366973876953 8734.5380859375 72.00743865966797 6301.2744140625 72.01264953613281 10309.146484375 72.025146484375 5569.0283203125 72.03086853027344 14608.12890625 72.03598022460938 7941.1484375 72.04856872558594 13446.1533203125 72.052978515625 8189.9169921875 72.05587768554688 5732.0283203125 72.06637573242188 6322.380859375 72.07148742675781 5335.38916015625 74.0251235961914 82931.5390625 74.27093505859375 5406.19775390625 77.36543273925781 4029.03271484375 82.2817611694336 4616.521484375 85.16837310791016 12691.986328125 85.18222045898438 5529.80712890625 93.03488159179688 10132.259765625 93.31741333007812 5016.42333984375 94.28688049316406 5390.67626953125 95.76895141601562 5358.7880859375 95.77642059326172 5091.77783203125 95.80308532714844 14961.32421875 95.80850982666016 5662.0234375 95.81452178955078 13050.0029296875 95.82496643066406 7081.3720703125 95.84805297851562 10949.51953125 95.8583755493164 9031.638671875 95.86857604980469 7427.6494140625 95.87994384765625 11952.5439453125 95.90750885009766 8517.9814453125 95.93568420410156 6968.1982421875 95.96240234375 8045.15576171875 98.02523040771484 15483.2080078125 99.49776458740234 4968.64892578125 105.98384857177734 4847.02490234375 106.04296112060547 8251.5439453125 107.05056762695312 320720.75 108.28968048095703 4534.84814453125 116.03568267822266 45571.953125 118.48519134521484 5036.0595703125 119.0506591796875 36472.890625 129.13356018066406 4863.4833984375 131.3685760498047 8582.669921875 133.79595947265625 8899.7578125 133.80508422851562 8837.1103515625 133.81597900390625 5642.93505859375 133.82363891601562 6140.59521484375 133.85025024414062 10187.1201171875 133.86277770996094 6237.8544921875 133.8689422607422 7606.3486328125 133.87596130371094 6732.13720703125 133.8865509033203 5854.66943359375 133.92459106445312 7904.02490234375 133.96041870117188 7672.6220703125 134.1429901123047 4543.59423828125 153.42723083496094 5070.08447265625 163.04039001464844 481101.75 165.68234252929688 4605.41015625 178.08775329589844 741103.8125 179.365234375 17476.185546875 179.37657165527344 7921.76904296875 179.5032501220703 6701.099609375 179.5099639892578 5980.3271484375 179.54771423339844 6122.28955078125 179.55343627929688 10495.64453125 179.6116180419922 9645.173828125 179.6279296875 5785.2568359375 179.6337432861328 9420.400390625 179.6490020751953 7291.14501953125 179.65545654296875 9871.0625 179.6697998046875 11296.8056640625 179.69358825683594 7624.76220703125 179.69898986816406 12006.6689453125 179.71432495117188 8698.5986328125 179.7216033935547 9122.736328125 179.72889709472656 10246.0 179.73565673828125 12931.4482421875 179.7571563720703 16627.095703125 179.7716827392578 19321.943359375 179.7863006591797 16765.140625 179.794921875 11625.203125 179.80126953125 16006.9755859375 179.80874633789062 15162.392578125 179.81686401367188 11409.7548828125 179.82386779785156 13709.2587890625 179.83033752441406 20473.580078125 179.83811950683594 14997.8515625 179.8455047607422 15486.77734375 179.8526611328125 16740.212890625 179.86009216308594 17460.939453125 179.86669921875 23451.28515625 179.8811492919922 25673.119140625 179.88922119140625 20610.224609375 179.89654541015625 20256.77734375 179.90357971191406 23142.26953125 179.91127014160156 22840.7578125 179.91786193847656 29930.58203125 179.92674255371094 22380.009765625 179.93240356445312 34099.56640625 179.94056701660156 27683.283203125 179.94712829589844 35964.0703125 179.95535278320312 30444.26171875 179.96194458007812 36129.9609375 179.96925354003906 40599.83203125 179.97666931152344 42585.9140625 179.98391723632812 47002.11328125 179.99124145507812 49584.40234375 179.9988555908203 50626.4375 180.00575256347656 64433.17578125 180.01324462890625 65312.08203125 180.02023315429688 79069.78125 180.0286865234375 70280.1875 180.03469848632812 94971.203125 180.041748046875 82453.875 180.06675720214844 13961862.0 180.0941162109375 75212.4765625 180.100830078125 80577.0 180.107666015625 89224.7421875 180.1155548095703 68097.0078125 180.122314453125 71342.3046875 180.13037109375 52319.16796875 180.13693237304688 58340.5703125 180.1444854736328 49966.5859375 180.15219116210938 41556.03515625 180.15882873535156 45895.88671875 180.1666259765625 37602.109375 180.1737518310547 36585.3984375 180.1808319091797 37370.74609375 180.18890380859375 27431.947265625 180.19544982910156 31645.162109375 180.2034149169922 25720.201171875 180.20993041992188 31589.66015625 180.21847534179688 21026.7109375 180.2246856689453 26315.0625 180.23245239257812 22821.7578125 180.2394561767578 22688.22265625 180.2467803955078 22048.958984375 180.25465393066406 18081.419921875 180.2611846923828 22364.134765625 180.2693328857422 15866.541015625 180.27606201171875 17723.0 180.28408813476562 15645.4755859375 180.2903289794922 22386.3828125 180.29881286621094 13407.8115234375 180.3052520751953 16131.2138671875 180.31341552734375 13136.130859375 180.3196563720703 18592.50390625 180.32763671875 13149.33984375 180.33531188964844 11874.12890625 180.34156799316406 15977.7529296875 180.350830078125 10667.6962890625 180.35606384277344 17775.91796875 180.37091064453125 14279.634765625 180.37974548339844 9597.306640625 180.3855438232422 14002.3095703125 180.40737915039062 13194.1337890625 180.41574096679688 9033.8759765625 180.42234802246094 10450.4140625 180.4310760498047 7936.16845703125 180.4367218017578 12388.9111328125 180.4453125 7742.87451171875 180.45155334472656 10424.37109375 180.46063232421875 6931.3779296875 180.46604919433594 11454.9599609375 180.48178100585938 7293.3505859375 180.48812866210938 10527.0849609375 180.5116729736328 6191.9140625 180.51734924316406 9078.6552734375 180.52651977539062 5597.59716796875 180.53224182128906 8528.9716796875 180.54037475585938 7853.49609375 180.54714965820312 7182.32763671875 180.55404663085938 8301.365234375 180.61399841308594 5792.6025390625 180.62022399902344 8879.5302734375 180.74664306640625 5654.5615234375 180.75172424316406 7389.03466796875 180.77224731445312 16522.6171875 195.60321044921875 4749.92431640625 198.62350463867188 6619.4091796875 199.40087890625 10754.2822265625 199.86154174804688 15596.4404296875 199.8975830078125 8701.3623046875 199.94561767578125 17081.587890625 199.97689819335938 11837.80078125 200.01113891601562 9178.7880859375 200.06163024902344 10484.4814453125 200.087158203125 6052.44775390625 205.63380432128906 11963.0185546875 222.07701110839844 41720.1328125 228.00311279296875 6464.0634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677927 PEPMASS=445.162109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677927 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677927 SCANS=519 118.83062744140625 4330.13232421875 131.36795043945312 6937.55908203125 133.796875 8681.1474609375 133.81166076660156 10403.3525390625 133.83340454101562 8088.984375 133.85057067871094 7957.5283203125 133.85577392578125 7656.9873046875 133.87351989746094 5052.1455078125 133.88375854492188 7256.68994140625 133.89935302734375 5207.35400390625 133.9090576171875 6806.6123046875 133.92172241210938 10073.6875 133.96279907226562 6112.9765625 133.9839630126953 5297.013671875 137.9313507080078 5118.89013671875 143.85714721679688 4519.69970703125 146.00404357910156 4855.89892578125 146.46348571777344 4606.796875 157.5820770263672 7853.26953125 163.04037475585938 130574.90625 164.04367065429688 15968.625 173.03102111816406 5395.7119140625 178.0873260498047 77444.5859375 179.09103393554688 11775.6455078125 180.0668487548828 1482238.875 180.09466552734375 5377.6279296875 180.10055541992188 10061.6240234375 180.10836791992188 6379.91015625 180.114990234375 6942.994140625 181.07015991210938 201645.765625 192.50270080566406 8193.19921875 197.91441345214844 5044.05517578125 198.62484741210938 10289.060546875 199.40065002441406 14001.6396484375 199.8418426513672 7474.96728515625 199.86534118652344 12200.7646484375 199.89926147460938 5567.2197265625 199.92041015625 7256.96484375 199.94322204589844 11765.8583984375 200.00149536132812 9146.0400390625 200.02159118652344 7734.73388671875 200.0473175048828 12489.6630859375 200.08270263671875 6175.3359375 200.13330078125 8831.90234375 205.63206481933594 5372.57666015625 221.11741638183594 12658.71484375 221.55667114257812 4707.66357421875 221.5642852783203 5121.57666015625 221.60202026367188 7041.2646484375 221.61378479003906 8086.15625 221.63145446777344 5303.9970703125 221.6436309814453 9565.3505859375 221.6856231689453 7369.85791015625 221.70086669921875 9006.94921875 221.7241668701172 8424.1982421875 221.74456787109375 9371.3388671875 221.7557373046875 10144.775390625 221.77392578125 9865.396484375 221.7872314453125 9770.27734375 221.79376220703125 10433.3017578125 221.8127899169922 15116.2080078125 221.8343963623047 12877.48046875 221.84439086914062 13748.55078125 221.85618591308594 12475.9755859375 221.8736114501953 17245.63671875 221.89324951171875 17972.69140625 221.9044189453125 18864.576171875 221.9239959716797 21137.478515625 221.9416046142578 24096.083984375 221.95367431640625 30854.640625 221.97354125976562 36024.3828125 221.9931182861328 45935.734375 222.02377319335938 56474.2109375 222.04185485839844 57148.55859375 222.0773162841797 10174454.0 222.1233367919922 54504.09375 222.13372802734375 47012.2265625 222.14456176757812 41050.00390625 222.153076171875 43477.25 222.172607421875 40842.44140625 222.19314575195312 29219.685546875 222.21124267578125 22961.046875 222.2235107421875 21888.84765625 222.24330139160156 20344.318359375 222.25430297851562 17358.107421875 222.2732696533203 16314.59375 222.2854461669922 13462.1259765625 222.30406188964844 14224.515625 222.3138427734375 14178.0078125 222.3332061767578 14343.91796875 222.35353088378906 11692.3125 222.3727264404297 12755.2734375 222.39175415039062 10080.056640625 222.41387939453125 9711.2001953125 222.42591857910156 7560.61181640625 222.4343719482422 8264.458984375 222.45248413085938 7060.98486328125 222.4645233154297 7702.6728515625 222.47576904296875 6213.38720703125 222.4852752685547 6375.05517578125 222.49444580078125 7198.53955078125 222.52215576171875 6547.39208984375 222.5344696044922 6747.40234375 222.54483032226562 6312.08544921875 223.0244140625 5977.5908203125 223.0451202392578 18563.244140625 223.08070373535156 1450701.75 223.12246704101562 7174.875 223.13584899902344 9980.0517578125 260.24652099609375 6498.28564453125 271.4583435058594 10678.5732421875 273.6073913574219 8600.3662109375 279.5124206542969 6056.8671875 279.8810119628906 5038.9736328125 280.8216247558594 4824.8740234375 283.86370849609375 12903.1943359375 329.5430908203125 4906.04296875 330.5035705566406 8306.5 330.71630859375 6855.45458984375 331.2388610839844 6009.38232421875 339.9245910644531 9709.2734375 340.5789794921875 7012.4404296875 340.67596435546875 34682.44140625 340.7823486328125 5985.7109375 348.9425354003906 6033.77685546875 354.558837890625 15017.0771484375 364.4847106933594 4575.07080078125 384.543701171875 4944.54833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677928 PEPMASS=467.143921 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677928 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677928 SCANS=522 118.71926879882812 5531.59326171875 131.369384765625 5600.33056640625 133.82192993164062 5575.1015625 133.83657836914062 12920.1162109375 133.8547821044922 7371.294921875 133.8883514404297 9404.2568359375 133.90171813964844 8439.9697265625 133.9109344482422 6940.49072265625 133.92684936523438 9594.3798828125 133.9716033935547 8238.744140625 163.040283203125 28698.1875 166.55218505859375 6720.90185546875 171.29481506347656 4437.86376953125 172.50738525390625 4687.64013671875 173.73641967773438 6105.048828125 177.67433166503906 4806.95458984375 178.08668518066406 7376.36962890625 180.066650390625 219637.671875 181.06280517578125 6038.65771484375 189.32125854492188 4631.69482421875 191.0700225830078 9398.6064453125 191.09515380859375 18773.361328125 191.1096649169922 20470.978515625 191.12213134765625 22020.8671875 191.1379852294922 13249.63671875 192.5071258544922 8953.970703125 198.6219940185547 8675.486328125 199.40171813964844 12085.2646484375 199.88026428222656 7936.1943359375 199.91275024414062 12701.234375 199.9228057861328 14727.7451171875 200.00181579589844 14459.64453125 200.02911376953125 4903.71630859375 200.070556640625 15648.00390625 200.088623046875 5284.17578125 200.15451049804688 10954.517578125 205.63076782226562 7265.7158203125 217.27676391601562 4307.54150390625 222.07716369628906 785195.8125 227.96832275390625 6108.0419921875 235.6141357421875 4340.92578125 244.0592803955078 90138.1640625 260.23480224609375 6166.15576171875 260.25244140625 8511.7021484375 271.4644470214844 15211.9150390625 273.6119384765625 10370.9951171875 283.8620910644531 14243.9599609375 330.4285583496094 7145.990234375 330.61224365234375 12025.74609375 330.7309265136719 5299.56201171875 339.92041015625 10260.07421875 340.5505676269531 8733.3447265625 340.6632385253906 12274.8720703125 340.6998291015625 25302.658203125 340.7397155761719 9427.720703125 352.93658447265625 4825.39208984375 354.563720703125 16048.322265625 375.3865051269531 4571.86572265625 384.5582580566406 7248.5234375 391.01104736328125 5946.06005859375 399.3545227050781 5062.52099609375 411.21270751953125 9094.9599609375 462.677490234375 7334.92919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677929 PEPMASS=222.077438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677929 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677929 SCANS=519 55.99627685546875 6614.724609375 55.99824142456055 7488.44140625 56.00138473510742 5855.2421875 56.00597381591797 11326.01171875 56.00975036621094 23591.349609375 56.0134391784668 12877.634765625 56.01816940307617 17326.25390625 56.021636962890625 37241.3203125 56.025482177734375 16151.5888671875 56.02969741821289 27767.09765625 56.033897399902344 18013.462890625 56.03695297241211 21046.21875 56.039756774902344 9256.7490234375 56.04484558105469 11050.5009765625 56.04780960083008 20301.099609375 56.04969787597656 19872.833984375 56.053314208984375 19296.78515625 56.058170318603516 12472.3623046875 56.06126403808594 11724.251953125 56.06593704223633 13108.3115234375 56.071533203125 18673.8359375 56.075233459472656 15850.240234375 56.07868576049805 9916.4619140625 56.08399200439453 15928.6025390625 56.087158203125 13707.734375 56.09157180786133 10752.0478515625 56.096004486083984 11252.34375 56.099525451660156 11895.5927734375 56.103553771972656 7056.125 56.108272552490234 7497.4345703125 56.111690521240234 8752.0087890625 56.12074661254883 6763.08544921875 61.94454574584961 5153.1767578125 70.0302734375 15141.2685546875 71.53407287597656 4735.50537109375 71.92276763916016 5681.3896484375 71.93684387207031 10501.9775390625 71.94053649902344 10344.2998046875 71.94722747802734 10627.916015625 71.9530029296875 17860.021484375 71.96549224853516 16139.2412109375 71.97245025634766 9902.1728515625 71.97565460205078 7744.296875 71.98654174804688 13051.40625 71.99286651611328 14070.41015625 71.99945068359375 10790.5771484375 72.00360107421875 12240.4814453125 72.0089340209961 12522.3193359375 72.01737976074219 6949.05517578125 72.022216796875 9764.140625 72.02644348144531 14747.7939453125 72.03121185302734 7685.830078125 72.03997039794922 6779.16845703125 72.04361724853516 11444.552734375 72.04837036132812 5961.37744140625 72.05841064453125 6690.58740234375 72.06178283691406 8579.39453125 74.02515411376953 76119.53125 75.6988754272461 4869.68408203125 82.46741485595703 4905.55859375 85.16450500488281 15841.0458984375 87.03459930419922 4780.30859375 95.78765869140625 7415.3935546875 95.79354095458984 13980.5517578125 95.80818939208984 9947.228515625 95.81971740722656 8839.669921875 95.82994079589844 4916.5517578125 95.83651733398438 6902.08544921875 95.84114837646484 9080.2373046875 95.84919738769531 11978.955078125 95.86697387695312 6859.26806640625 95.87462615966797 8220.4296875 95.89478302001953 9700.5087890625 95.90187072753906 11138.873046875 95.92234802246094 8535.3935546875 95.92890930175781 5846.892578125 98.02534484863281 10763.8076171875 98.77466583251953 4539.31982421875 105.33226013183594 4784.84765625 107.05062866210938 287957.3125 108.09738159179688 5189.56298828125 116.03573608398438 45630.671875 119.0504379272461 25659.642578125 122.73829650878906 5783.92431640625 130.0098419189453 4693.34521484375 132.5746307373047 6194.65087890625 133.7719268798828 7161.51904296875 133.79421997070312 12048.599609375 133.82472229003906 9415.109375 133.84152221679688 9508.1171875 133.85757446289062 5023.15771484375 133.87359619140625 10480.2138671875 133.88433837890625 4715.5068359375 133.9054412841797 8939.0673828125 163.04039001464844 441663.125 176.0712127685547 6293.91845703125 178.08782958984375 706808.875 179.3651885986328 14408.5341796875 179.66258239746094 11435.0703125 179.67857360839844 6264.12353515625 179.68484497070312 8755.5390625 179.71456909179688 7863.00146484375 179.72117614746094 10558.1572265625 179.72885131835938 10557.6748046875 179.7364501953125 9568.9990234375 179.74301147460938 9796.2158203125 179.75048828125 11391.22265625 179.75747680664062 13715.23828125 179.7659149169922 9413.1826171875 179.77255249023438 10750.203125 179.7791748046875 14217.86328125 179.79354858398438 17806.380859375 179.80197143554688 11186.529296875 179.80909729003906 11956.1103515625 179.8160858154297 15099.796875 179.82337951660156 14854.6298828125 179.83056640625 15207.6484375 179.83802795410156 14309.0673828125 179.8461456298828 12783.4658203125 179.85223388671875 19084.189453125 179.85989379882812 17295.630859375 179.8673553466797 15665.9931640625 179.87442016601562 17547.71875 179.88232421875 16711.671875 179.88858032226562 24950.65234375 179.89718627929688 16861.998046875 179.9034881591797 21684.09375 179.91085815429688 23107.662109375 179.9188995361328 21412.716796875 179.925048828125 32023.5546875 179.93316650390625 23212.6953125 179.94131469726562 23487.1953125 179.94691467285156 38160.26953125 179.95530700683594 27670.259765625 179.96182250976562 36443.68359375 179.96954345703125 34747.17578125 179.9766082763672 41520.95703125 179.98397827148438 42845.1875 179.9910430908203 51289.75 179.99920654296875 43236.88671875 180.0056915283203 59957.5 180.01304626464844 66511.0546875 180.0205841064453 67670.40625 180.02764892578125 79140.390625 180.03512573242188 74259.078125 180.0418701171875 65689.78125 180.0668487548828 12872429.0 180.09378051757812 71895.25 180.10049438476562 87812.1484375 180.10818481445312 70431.3125 180.11512756347656 71124.1484375 180.12266540527344 58546.83984375 180.13018798828125 50534.55078125 180.1368408203125 58421.015625 180.1448974609375 41044.609375 180.15164184570312 44044.84765625 180.1593475341797 36380.58984375 180.16622924804688 38950.921875 180.17416381835938 29867.294921875 180.1808624267578 34858.64453125 180.1886749267578 26187.232421875 180.1956787109375 28282.75390625 180.2027130126953 31191.744140625 180.2106475830078 21972.970703125 180.21803283691406 21089.697265625 180.2245330810547 26719.525390625 180.23391723632812 16929.234375 180.23898315429688 27382.55859375 180.24815368652344 15265.5966796875 180.25381469726562 21482.720703125 180.2620086669922 16384.115234375 180.26861572265625 20538.07421875 180.27601623535156 18294.732421875 180.2838134765625 14152.498046875 180.2907257080078 15426.109375 180.29818725585938 14262.60546875 180.30557250976562 13893.2294921875 180.3125457763672 14592.9912109375 180.3207244873047 11312.2080078125 180.32701110839844 15409.6572265625 180.33517456054688 10819.3486328125 180.34210205078125 12290.69921875 180.3492431640625 12569.01171875 180.35647583007812 12992.2255859375 180.3647003173828 9198.8017578125 180.3711700439453 11941.798828125 180.37838745117188 12927.5439453125 180.387451171875 7517.85400390625 180.39283752441406 12359.03515625 180.40139770507812 7818.1513671875 180.40771484375 10020.4580078125 180.4236297607422 7503.28515625 180.4293975830078 12329.333984375 180.4735565185547 9929.4755859375 180.5038604736328 6087.595703125 180.51004028320312 9920.353515625 180.56951904296875 5438.591796875 180.57601928710938 9071.125 180.62730407714844 10058.0703125 191.30056762695312 4992.78369140625 198.61782836914062 8931.3720703125 199.39414978027344 9382.814453125 199.84417724609375 10289.572265625 199.88522338867188 10773.5849609375 199.92892456054688 13821.8984375 199.9795379638672 6220.67529296875 199.9961700439453 12495.4833984375 200.02745056152344 8378.4248046875 200.04830932617188 8749.8955078125 200.08001708984375 8814.109375 200.1076202392578 5390.5322265625 200.13121032714844 7420.4072265625 205.62648010253906 6273.07470703125 212.62033081054688 5391.27685546875 213.63999938964844 4720.63427734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677930 PEPMASS=445.16217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677930 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677930 SCANS=521 115.6610107421875 4880.38720703125 128.4728546142578 4478.59326171875 131.24932861328125 6854.89794921875 133.78465270996094 9645.478515625 133.79296875 11217.861328125 133.81114196777344 5804.8193359375 133.82814025878906 7556.44970703125 133.8599395751953 11711.759765625 133.8789825439453 8768.5849609375 133.92210388183594 4390.51318359375 133.93121337890625 5731.92822265625 133.94248962402344 8120.1796875 163.04019165039062 145965.65625 164.04376220703125 15532.0634765625 166.55514526367188 6331.64306640625 178.08726501464844 64016.26953125 179.08998107910156 8581.1630859375 180.0668182373047 1520826.25 180.0947265625 5903.978515625 180.10043334960938 8084.576171875 181.07012939453125 199264.5625 190.5145263671875 5962.22607421875 196.1813507080078 6072.4443359375 198.61746215820312 9125.7802734375 199.39613342285156 10932.662109375 199.84033203125 11853.5849609375 199.85804748535156 9655.5791015625 199.8795166015625 8786.7041015625 199.90745544433594 9965.921875 199.91973876953125 9418.220703125 199.96170043945312 12094.365234375 200.00753784179688 13546.3798828125 200.092041015625 10880.88671875 200.17727661132812 8334.779296875 205.6223907470703 6621.33544921875 221.1227264404297 11394.033203125 221.55615234375 4587.43212890625 221.57106018066406 5017.83447265625 221.58395385742188 8297.849609375 221.6119384765625 7977.7685546875 221.62461853027344 7084.8203125 221.63650512695312 5891.05078125 221.64459228515625 6776.8232421875 221.6555938720703 6104.46435546875 221.6722869873047 8562.083984375 221.6939239501953 8125.67529296875 221.70449829101562 8423.6298828125 221.72364807128906 8907.6123046875 221.734619140625 8134.20947265625 221.75172424316406 10427.2685546875 221.77395629882812 12374.15234375 221.7845458984375 12872.046875 221.8022918701172 12677.322265625 221.81454467773438 12649.1123046875 221.83091735839844 12529.9404296875 221.8433380126953 16943.4921875 221.85675048828125 13735.89453125 221.86460876464844 14316.73828125 221.88404846191406 17482.67578125 221.89547729492188 17191.212890625 221.90579223632812 17977.6328125 221.92555236816406 21086.935546875 221.9350128173828 23048.478515625 221.9449920654297 24362.38671875 221.96365356445312 33742.4375 221.9852752685547 33452.66015625 222.0042724609375 44678.6875 222.0335235595703 59938.76171875 222.0427703857422 53060.6328125 222.07728576660156 10500691.0 222.1157989501953 51658.34375 222.1289520263672 47225.828125 222.1426544189453 47698.6796875 222.16290283203125 40045.25 222.18272399902344 33309.18359375 222.1963348388672 25533.373046875 222.2033233642578 26269.35546875 222.2138214111328 24749.142578125 222.23329162597656 22116.2265625 222.25302124023438 18844.365234375 222.26393127441406 17620.822265625 222.28285217285156 19888.28125 222.30276489257812 17832.876953125 222.3157196044922 12318.4951171875 222.32525634765625 11873.3173828125 222.3338165283203 13320.6123046875 222.35165405273438 14316.912109375 222.3640594482422 13046.177734375 222.37469482421875 10818.2666015625 222.3932342529297 14825.6796875 222.41217041015625 10508.3115234375 222.4236602783203 9494.5771484375 222.44363403320312 9998.4296875 222.4623565673828 6793.5078125 222.47457885742188 7292.9697265625 222.48507690429688 6381.30908203125 222.49510192871094 6517.58203125 222.50473022460938 6276.44140625 222.51962280273438 5734.06640625 222.5342559814453 10386.23046875 222.55245971679688 8560.3330078125 222.5652313232422 5901.783203125 223.0045166015625 6324.9267578125 223.0167999267578 6136.66455078125 223.08065795898438 1387999.375 223.1252899169922 8754.248046875 223.1324920654297 7227.93359375 224.0799102783203 8139.87548828125 224.09307861328125 5917.5830078125 260.241455078125 13478.9853515625 268.93536376953125 5147.06689453125 270.600830078125 4938.28466796875 271.2160949707031 9857.74609375 273.6130676269531 6672.22900390625 283.8634338378906 14157.74609375 288.0084533691406 5701.470703125 327.1683349609375 5229.42236328125 330.46453857421875 6703.45703125 330.5105895996094 8201.873046875 330.6529846191406 8728.7890625 339.908203125 11847.732421875 340.6570129394531 32964.46484375 340.7633972167969 5432.828125 353.3034362792969 5282.2958984375 354.2405700683594 11896.6611328125 375.7107849121094 5928.51904296875 394.0010070800781 5311.13525390625 406.095458984375 4955.0634765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677931 PEPMASS=467.144165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677931 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677931 SCANS=525 131.23580932617188 8199.9296875 133.82948303222656 6897.052734375 133.83868408203125 11140.060546875 133.8834686279297 13348.7001953125 133.9043731689453 4802.43115234375 133.9151153564453 8818.9150390625 133.93174743652344 9831.0556640625 133.9438934326172 6535.35888671875 133.96961975097656 5438.015625 134.0150909423828 4895.6806640625 134.02577209472656 4604.67529296875 136.15589904785156 4660.3056640625 144.85537719726562 5053.5751953125 146.1543426513672 5317.0322265625 163.03981018066406 36858.125 178.08689880371094 9401.5859375 180.0502471923828 6772.30859375 180.0668182373047 261678.390625 192.30992126464844 8880.28125 198.61936950683594 7166.25732421875 199.39486694335938 12101.484375 199.83456420898438 5846.2060546875 199.84835815429688 6827.0888671875 199.91566467285156 11120.2509765625 199.924072265625 11761.1953125 199.98828125 8827.8125 200.00634765625 9191.3662109375 200.0253143310547 8020.77978515625 200.0501708984375 5536.9833984375 200.08096313476562 11202.6396484375 200.140869140625 10748.65625 200.22088623046875 7616.89208984375 205.6385040283203 9646.51953125 222.07733154296875 962591.75 244.05923461914062 112448.9140625 260.262939453125 10871.5087890625 271.1866149902344 15312.6591796875 273.6104736328125 9501.169921875 280.2294006347656 4546.4912109375 283.8654479980469 15243.8193359375 290.3794250488281 5341.662109375 330.4394836425781 6049.67529296875 330.6131286621094 12211.3857421875 330.77056884765625 6230.93212890625 339.9320068359375 13199.6259765625 340.5248107910156 6481.62890625 340.62164306640625 23003.453125 340.66162109375 19826.77734375 340.69158935546875 11459.0302734375 344.6429138183594 6135.2978515625 354.20355224609375 12850.791015625 384.5966796875 7760.31787109375 462.6935729980469 7169.0732421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677932 PEPMASS=222.077423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677932 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677932 SCANS=511 55.11768341064453 51672.40234375 56.040557861328125 66129.5 56.04353713989258 76562.390625 56.04633331298828 72715.2734375 56.04965591430664 118009.9453125 56.053165435791016 139375.4375 56.05622482299805 308442.25 56.06318283081055 219059.9375 56.06874465942383 433982.1875 56.07511901855469 232926.9375 56.07766342163086 208891.953125 56.08002471923828 97011.3203125 56.08363342285156 214940.203125 56.087947845458984 235014.421875 56.09116744995117 209801.75 56.09440994262695 45629.2890625 56.099178314208984 156139.359375 56.10285568237305 156758.78125 56.1061897277832 73679.5546875 56.109275817871094 133908.484375 56.11178207397461 169459.0 56.11876678466797 188256.625 56.125247955322266 171753.265625 56.13070297241211 179864.046875 56.13751220703125 144203.390625 56.14057540893555 54060.13671875 56.142948150634766 115169.046875 56.14959716796875 89374.265625 56.155155181884766 111377.8984375 56.16205978393555 93488.1953125 56.167049407958984 65879.609375 58.31875228881836 65169.92578125 60.59452438354492 53109.88671875 62.194618225097656 49185.36328125 70.02989959716797 118382.5625 71.99577331542969 154161.171875 72.00638580322266 124887.8515625 72.013916015625 286728.625 72.01940155029297 104254.6171875 72.0230941772461 143496.890625 72.02667236328125 185956.078125 72.03119659423828 137971.03125 72.0385513305664 57867.546875 72.04234313964844 111210.4921875 72.04667663574219 134434.0625 72.054443359375 92862.359375 72.0621337890625 87908.9140625 72.06939697265625 79646.734375 72.07238006591797 118873.734375 72.0789566040039 107627.03125 72.08651733398438 98185.1015625 72.0906982421875 95280.8984375 72.09657287597656 116150.6953125 72.10421752929688 74101.6171875 72.11380004882812 76873.78125 72.11832427978516 71251.4453125 72.12134552001953 53046.26953125 72.1314468383789 62244.9765625 74.02516174316406 475566.5 74.69781494140625 54274.328125 77.24698638916016 49602.046875 85.14832305908203 77204.2109375 85.1563491821289 174025.109375 85.17037200927734 69588.7109375 95.25837707519531 73894.3984375 95.84217834472656 54453.64453125 95.84857940673828 74253.6015625 95.8702621459961 131531.421875 95.87810516357422 148307.375 95.88997650146484 145134.0625 95.89755249023438 92939.1484375 95.90536499023438 54624.484375 95.91363525390625 99393.5390625 95.9320068359375 99326.890625 95.9613037109375 83810.3046875 95.97028350830078 98635.578125 95.9891357421875 82386.8046875 95.99732208251953 105716.6875 96.01631164550781 58351.05078125 96.33777618408203 54498.6640625 98.02527618408203 63535.4375 106.53034973144531 50080.375 107.0506362915039 1620871.125 116.03570556640625 292991.53125 119.05050659179688 179062.6875 133.89837646484375 147207.6875 133.92337036132812 102385.6953125 133.94749450683594 103891.578125 133.9959716796875 106598.6328125 134.0408935546875 78350.78125 134.0881805419922 55921.9453125 137.64041137695312 52594.99609375 144.8289031982422 53240.6640625 152.73976135253906 47872.82421875 163.04039001464844 2504499.5 166.55271911621094 47238.82421875 178.08770751953125 4357808.0 179.6937713623047 56256.84375 179.69900512695312 67051.7265625 179.75880432128906 50837.90234375 179.76548767089844 88079.5390625 179.77194213867188 87971.1015625 179.81002807617188 57143.46875 179.8157196044922 97679.6796875 179.85205078125 118147.8828125 179.873779296875 136963.875 179.88229370117188 94153.96875 179.88880920410156 124000.78125 179.89785766601562 98939.9765625 179.90316772460938 165939.875 179.91102600097656 142864.640625 179.91873168945312 122068.234375 179.92527770996094 168212.453125 179.9329071044922 160782.34375 179.94004821777344 175890.5 179.9475555419922 170915.1875 179.95492553710938 178771.265625 179.9619140625 214982.03125 179.969482421875 222805.296875 179.9765167236328 259087.09375 179.9839324951172 277145.6875 179.99166870117188 255734.859375 179.9982452392578 352485.8125 180.0059814453125 326531.3125 180.01345825195312 353562.09375 180.02027893066406 460744.8125 180.02781677246094 467754.15625 180.03506469726562 518169.0 180.0417938232422 446843.90625 180.06686401367188 81165000.0 180.09353637695312 460265.90625 180.10072326660156 504113.65625 180.10792541503906 450744.25 180.1154022216797 393756.40625 180.1224822998047 397791.71875 180.12965393066406 383794.4375 180.13821411132812 255628.359375 180.1439971923828 356985.5 180.15243530273438 219908.796875 180.15896606445312 242357.171875 180.1664581298828 214653.53125 180.17381286621094 202450.21875 180.1809539794922 197652.40625 180.18836975097656 177662.9375 180.19625854492188 149737.921875 180.20260620117188 195251.078125 180.21070861816406 128086.8046875 180.21778869628906 130952.3125 180.22471618652344 145947.265625 180.23228454589844 129574.6796875 180.23989868164062 104297.9296875 180.2467803955078 116448.484375 180.254150390625 112483.390625 180.27647399902344 92525.3125 180.28363037109375 83162.125 180.29046630859375 109342.8203125 180.2990264892578 81899.015625 180.304931640625 101227.015625 180.321533203125 57299.4765625 180.3269500732422 94787.3125 180.76974487304688 57417.50390625 191.0901641845703 89787.4921875 191.11021423339844 127735.765625 191.12503051757812 104631.8359375 191.5836181640625 50803.83203125 199.3916473388672 80769.0625 199.99964904785156 100391.921875 200.02157592773438 136480.234375 200.04786682128906 93681.3359375 200.080810546875 156697.90625 200.107421875 116948.453125 200.128173828125 55842.0546875 200.13787841796875 60078.63671875 200.18507385253906 142181.953125 200.26373291015625 89619.875 200.3487548828125 62799.171875 205.6157684326172 128839.8125 END IONS BEGIN IONS TITLE=CCMSLIB00006677933 PEPMASS=445.161743 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677933 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677933 SCANS=509 115.65770721435547 6462.3173828125 131.25436401367188 5417.45556640625 133.88352966308594 4848.6328125 133.91307067871094 8393.8916015625 133.92889404296875 7667.9345703125 133.94381713867188 8619.2783203125 133.96202087402344 7897.890625 133.9943084716797 8959.4853515625 134.014892578125 11237.2177734375 134.03565979003906 8156.1923828125 134.1998748779297 4227.76513671875 157.44845581054688 4614.6953125 160.36756896972656 5502.248046875 163.0402374267578 123318.6640625 164.0437774658203 12746.7294921875 164.60787963867188 4458.380859375 166.5486602783203 6373.8505859375 178.08740234375 69385.21875 179.08941650390625 8258.2763671875 180.0198516845703 10575.0302734375 180.06686401367188 1472222.0 180.10116577148438 7461.326171875 180.107421875 9065.072265625 181.07025146484375 167810.171875 192.33627319335938 6566.8984375 196.68722534179688 4353.625 199.39254760742188 11838.3818359375 200.04820251464844 10928.923828125 200.08224487304688 8858.82421875 200.10057067871094 11704.6533203125 200.12399291992188 11745.236328125 200.16848754882812 11802.54296875 200.20960998535156 9965.427734375 200.2541046142578 6847.98291015625 200.296630859375 11743.611328125 200.3177490234375 5752.40576171875 200.33541870117188 5862.47119140625 205.615234375 6452.3427734375 221.57220458984375 6024.77490234375 221.58460998535156 5533.828125 221.60374450683594 7639.7685546875 221.63243103027344 6170.71923828125 221.65357971191406 7297.84912109375 221.66514587402344 6411.77392578125 221.67709350585938 5993.26611328125 221.68643188476562 6238.92529296875 221.70437622070312 7400.08984375 221.7235870361328 10657.0361328125 221.74258422851562 8997.6044921875 221.76321411132812 10759.072265625 221.78334045410156 11804.765625 221.79522705078125 9003.4814453125 221.81204223632812 15184.1005859375 221.82598876953125 11427.767578125 221.8340606689453 12986.0615234375 221.8526153564453 15794.123046875 221.86428833007812 15085.5107421875 221.88316345214844 19899.65234375 221.89515686035156 16018.2685546875 221.9152069091797 17500.666015625 221.93328857421875 28837.005859375 221.95347595214844 27926.38671875 221.9734649658203 34773.19921875 221.9943084716797 36794.04296875 222.01380920410156 48396.6640625 222.0335235595703 51207.97265625 222.07733154296875 9900355.0 222.11512756347656 51565.48828125 222.13290405273438 54580.609375 222.15211486816406 43852.859375 222.16488647460938 32574.44140625 222.17340087890625 33936.16796875 222.1923065185547 28794.126953125 222.2134246826172 24808.48046875 222.22543334960938 18823.396484375 222.24331665039062 20152.205078125 222.26292419433594 22153.62109375 222.28297424316406 17729.896484375 222.30299377441406 15117.267578125 222.32394409179688 12061.13671875 222.3340606689453 12717.603515625 222.3524932861328 10353.6455078125 222.3663330078125 9096.9482421875 222.37399291992188 9716.345703125 222.38525390625 8586.3583984375 222.3945770263672 8718.1181640625 222.40505981445312 7921.74951171875 222.42347717285156 9462.1572265625 222.4351043701172 7243.36962890625 222.4530792236328 7249.87451171875 222.4739227294922 11270.8447265625 222.60462951660156 5383.6220703125 222.6289520263672 4847.9208984375 223.08074951171875 1198513.625 223.11585998535156 6716.7685546875 223.1253204345703 9104.6591796875 223.13809204101562 4895.51318359375 223.15545654296875 5851.5068359375 223.1681365966797 7582.15478515625 223.17906188964844 5484.287109375 229.48773193359375 6017.50439453125 260.2322692871094 9189.0009765625 265.47271728515625 5517.087890625 271.22430419921875 13903.6083984375 273.60980224609375 7089.486328125 279.6276550292969 5056.02783203125 279.7300720214844 4723.32080078125 283.8633117675781 13377.4453125 330.6731262207031 5667.095703125 330.79608154296875 7566.61376953125 330.8327331542969 10162.8232421875 332.7944030761719 4837.81201171875 339.8946838378906 11829.689453125 340.6232604980469 35066.35546875 354.25335693359375 14580.646484375 367.810302734375 5073.916015625 376.65972900390625 4606.3544921875 447.1317443847656 5334.4189453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677934 PEPMASS=467.143982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_N_acetyl_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=N_acetyl_tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=68310.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677934 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677934 SCANS=519 115.6839599609375 5458.263671875 133.80300903320312 4899.06005859375 133.8684539794922 10492.2705078125 133.91192626953125 16684.94140625 133.93955993652344 5073.85888671875 133.95556640625 8615.76953125 133.96754455566406 9640.2998046875 134.01377868652344 7241.29150390625 163.0399169921875 46608.953125 166.54310607910156 8495.392578125 178.08758544921875 14026.6435546875 180.0666961669922 319845.40625 182.05262756347656 5484.54150390625 192.34860229492188 6101.97607421875 199.3951873779297 11217.623046875 199.94198608398438 7764.9443359375 199.96893310546875 7127.61328125 200.01632690429688 11704.2626953125 200.03358459472656 14748.296875 200.0970458984375 6914.51806640625 200.11740112304688 9606.005859375 200.13616943359375 12527.1201171875 200.17724609375 6368.181640625 200.20004272460938 4882.47265625 200.21730041503906 8005.1533203125 200.29954528808594 6435.9677734375 204.194580078125 4632.072265625 205.60923767089844 10091.466796875 222.0771942138672 1135462.125 244.05923461914062 137975.53125 260.2218017578125 11816.8779296875 271.24237060546875 11795.166015625 271.2703552246094 6146.43017578125 273.61224365234375 8061.921875 279.82012939453125 8271.4326171875 280.3504333496094 4729.32861328125 283.8628845214844 12513.2958984375 310.68585205078125 4319.50634765625 335.22149658203125 4497.23974609375 339.8826904296875 16321.5615234375 340.62359619140625 37707.05859375 354.279296875 15764.3056640625 410.8744812011719 7437.70263671875 462.6154479980469 8767.9072265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677935 PEPMASS=271.097443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677935 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677935 SCANS=829 63.82529830932617 6486.35009765625 67.6048812866211 4461.46533203125 69.45414733886719 4479.48779296875 71.01549530029297 5436.96142578125 71.88127136230469 10032.62890625 71.8861312866211 10580.048828125 71.89739990234375 18405.33203125 71.90435028076172 13125.7578125 71.90809631347656 9320.8544921875 71.90975189208984 8372.9453125 71.91541290283203 17171.529296875 71.92007446289062 18803.12109375 71.93594360351562 11025.8076171875 71.94371032714844 12626.7099609375 71.94872283935547 8865.8984375 71.95697021484375 11849.8046875 71.97608184814453 10874.296875 71.98298645019531 6364.76123046875 71.99410247802734 8265.861328125 71.99742889404297 6298.8818359375 72.01741027832031 5895.4169921875 72.02919006347656 5014.46240234375 72.8472671508789 4976.521484375 85.23887634277344 8335.7939453125 85.24371337890625 12251.8486328125 86.83094787597656 5342.41162109375 93.8294677734375 6463.1494140625 95.69798278808594 4147.0185546875 95.7158203125 10521.8779296875 95.72260284423828 10686.0068359375 95.72969818115234 12821.0830078125 95.74179077148438 19762.36328125 95.74881744384766 5190.75439453125 95.75341796875 6088.35546875 95.77352142333984 11092.3076171875 95.78385925292969 11871.5732421875 95.79632568359375 6125.298828125 95.80557250976562 10452.642578125 95.8339614868164 11371.8486328125 95.86370849609375 7316.71533203125 95.94261932373047 7890.6083984375 104.25204467773438 5222.98779296875 112.43488311767578 5392.73583984375 130.23155212402344 4549.20458984375 131.2708282470703 10230.5654296875 133.67369079589844 8709.5830078125 133.69532775878906 9615.3291015625 133.70323181152344 7637.67626953125 133.7169189453125 12450.3720703125 133.75076293945312 10203.2861328125 133.762939453125 7751.65771484375 133.7728271484375 5427.0263671875 133.78396606445312 8555.0224609375 133.82138061523438 6520.61767578125 133.85720825195312 4834.50634765625 133.8641815185547 6222.15478515625 137.4578094482422 5291.47265625 143.2099609375 5276.78955078125 150.75071716308594 4617.73974609375 157.4660186767578 6344.99365234375 166.3365020751953 7115.72900390625 192.36163330078125 11669.4765625 198.59371948242188 9094.1904296875 199.36766052246094 12640.662109375 199.6909942626953 8351.525390625 199.71002197265625 12665.4521484375 199.7413787841797 11235.4619140625 199.7946014404297 16445.21875 199.8551025390625 10411.6494140625 199.8895263671875 8516.9189453125 199.90591430664062 8488.8212890625 199.94007873535156 7183.65380859375 199.97117614746094 6335.3623046875 199.9873504638672 8488.232421875 200.05426025390625 7339.32421875 203.0347442626953 8522.025390625 205.3564453125 12618.7177734375 208.58645629882812 4920.6923828125 259.9044494628906 10887.353515625 271.25927734375 15106.7802734375 280.1316223144531 6578.095703125 283.8641052246094 15382.4833984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677936 PEPMASS=293.079132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677936 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677936 SCANS=824 71.8788070678711 7156.9912109375 71.88455200195312 5029.43408203125 71.89282989501953 12031.4912109375 71.89608764648438 16515.62890625 71.90371704101562 5365.4189453125 71.90951538085938 11466.3837890625 71.91344451904297 28574.306640625 71.91913604736328 13112.140625 71.92376708984375 7472.1572265625 71.92854309082031 8714.9208984375 71.93655395507812 21627.2265625 71.9402084350586 12634.703125 71.94780731201172 11598.275390625 71.95731353759766 4547.4072265625 71.96522521972656 14820.70703125 71.9750747680664 10560.9501953125 71.97895812988281 13607.6591796875 71.98841094970703 7004.63720703125 71.99320220947266 14914.4853515625 71.99694061279297 6561.30615234375 72.00726318359375 6755.62744140625 72.01103973388672 6953.642578125 72.01436614990234 7177.607421875 73.32907104492188 4899.34619140625 84.74925231933594 5351.51513671875 85.23180389404297 7187.81689453125 85.24539947509766 12712.435546875 86.82300567626953 5798.3662109375 95.70632934570312 4777.67578125 95.71158599853516 7808.0380859375 95.72853088378906 5448.4248046875 95.73783874511719 21960.734375 95.7480697631836 7064.6826171875 95.76002502441406 9644.611328125 95.76702880859375 11779.9921875 95.77310180664062 9430.572265625 95.7909927368164 10807.6259765625 95.81732177734375 7550.80224609375 95.82596588134766 5942.19873046875 95.83294677734375 8360.0244140625 95.84478759765625 6475.720703125 95.86024475097656 8648.2705078125 131.27056884765625 6962.06982421875 133.70884704589844 13130.119140625 133.74478149414062 7532.6923828125 133.7540283203125 13123.8759765625 133.76620483398438 7561.35791015625 133.7928466796875 6843.48974609375 133.80506896972656 6662.74365234375 133.85243225097656 7356.7119140625 144.4748077392578 4999.0625 166.12452697753906 4947.2197265625 166.33702087402344 5735.6474609375 173.60678100585938 6277.39990234375 175.0380401611328 16246.6513671875 184.51185607910156 5159.65380859375 192.3610076904297 7677.1767578125 198.5943145751953 7643.697265625 199.3678436279297 12718.595703125 199.73019409179688 14820.587890625 199.77194213867188 5797.1259765625 199.78277587890625 9248.283203125 199.80189514160156 13829.865234375 199.86764526367188 10941.7763671875 199.89675903320312 11344.76171875 199.97589111328125 9833.1220703125 205.35797119140625 9593.6025390625 214.3185577392578 5123.1494140625 240.61297607421875 5403.40869140625 241.91062927246094 5194.90087890625 249.08958435058594 19611.12109375 259.90338134765625 10559.1533203125 262.8279724121094 5251.873046875 268.42279052734375 5826.34912109375 271.260986328125 19297.021484375 272.13043212890625 4787.83203125 278.4333190917969 5957.68896484375 279.703125 6027.0322265625 280.1656494140625 5142.8486328125 281.85235595703125 5314.09521484375 283.8636779785156 13864.9140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677937 PEPMASS=271.097809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677937 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677937 SCANS=843 70.6244125366211 5285.40234375 70.64212799072266 6659.39892578125 71.88106536865234 9530.7548828125 71.88381958007812 14710.2802734375 71.89107513427734 10464.666015625 71.89854431152344 16734.69140625 71.90367126464844 20343.09765625 71.91008758544922 16521.21484375 71.91534423828125 11012.7734375 71.9188232421875 7898.0185546875 71.9261474609375 9992.9326171875 71.92902374267578 10627.8818359375 71.93452453613281 10758.71875 71.93778228759766 13095.6025390625 71.94249725341797 5058.36181640625 71.94611358642578 8830.771484375 71.95171356201172 9268.1806640625 71.95594787597656 6635.5029296875 71.9648208618164 7691.81396484375 71.96943664550781 12714.716796875 71.98284912109375 10637.48046875 71.98684692382812 7922.376953125 72.0004653930664 7818.732421875 72.00483703613281 6910.53662109375 73.13896179199219 5211.1806640625 73.14208221435547 4121.7890625 84.51734161376953 4236.744140625 85.26010131835938 14899.3359375 85.26874542236328 4693.79736328125 90.35696411132812 4854.58251953125 95.69632720947266 10039.5185546875 95.71635437011719 13800.107421875 95.7247543334961 19497.630859375 95.73614501953125 11812.5205078125 95.75454711914062 4153.5263671875 95.7635269165039 9174.8134765625 95.77717590332031 9364.9091796875 95.79216766357422 4893.17138671875 95.79859161376953 4891.28466796875 95.80504608154297 7939.9638671875 95.81867980957031 7401.203125 95.82595825195312 6988.28369140625 95.8475112915039 8636.4814453125 95.8739013671875 5558.34130859375 96.02259063720703 5104.3134765625 128.08905029296875 4936.5810546875 131.27120971679688 8096.0673828125 133.67440795898438 6703.9423828125 133.68832397460938 15701.4970703125 133.7384033203125 11075.130859375 133.80039978027344 6748.52978515625 133.817626953125 4831.48193359375 137.45968627929688 5988.17578125 138.58506774902344 5100.9326171875 150.25918579101562 5165.17236328125 157.46644592285156 5995.5546875 164.80650329589844 5672.94775390625 166.32615661621094 7127.4970703125 192.3617401123047 10628.5380859375 196.49151611328125 6361.59228515625 198.59893798828125 6718.91162109375 199.36700439453125 11469.583984375 199.68563842773438 9258.4521484375 199.7054901123047 10468.0830078125 199.7557830810547 9309.109375 199.7698516845703 9700.9345703125 199.83932495117188 10399.443359375 199.8700408935547 12830.033203125 199.89453125 6002.673828125 199.95237731933594 10617.1611328125 205.34132385253906 6330.404296875 228.9052734375 5882.37353515625 259.88531494140625 9629.6474609375 271.2593078613281 16211.375 280.5419921875 5204.330078125 280.9206848144531 5804.17431640625 283.86181640625 13737.5595703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677938 PEPMASS=293.07959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677938 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677938 SCANS=828 71.88925170898438 11149.8759765625 71.89452362060547 7347.275390625 71.9071044921875 19115.494140625 71.91273498535156 10328.2099609375 71.92024230957031 8425.8623046875 71.92506408691406 19228.208984375 71.92916107177734 19559.25390625 71.93505096435547 6212.2275390625 71.94022369384766 15265.728515625 71.94808959960938 9615.94140625 71.96056365966797 6139.42236328125 71.9647216796875 11670.3349609375 71.97063446044922 9778.982421875 71.97491455078125 9961.8408203125 71.98126983642578 9831.70703125 71.99172973632812 11450.0576171875 72.00157928466797 5347.76123046875 72.00971984863281 7144.43896484375 72.02771759033203 5980.41552734375 85.24034881591797 15707.4580078125 85.25385284423828 6376.85791015625 86.94010162353516 4291.93994140625 91.05403137207031 5332.0322265625 93.41700744628906 4836.779296875 93.41912078857422 4725.880859375 95.72909545898438 10787.607421875 95.73665618896484 9511.564453125 95.7552719116211 14239.89453125 95.76614379882812 6633.4306640625 95.77491760253906 8636.02734375 95.77757263183594 8335.427734375 95.79090881347656 9298.0068359375 95.81539916992188 6193.8720703125 95.82524108886719 8692.130859375 95.83430480957031 5281.1416015625 95.85169219970703 7794.96435546875 95.8687515258789 5996.93408203125 115.84786987304688 5705.8115234375 131.41453552246094 7309.26025390625 133.68653869628906 6518.78173828125 133.70458984375 9525.0419921875 133.73692321777344 11981.2373046875 133.7501678466797 8082.2294921875 133.76751708984375 6461.54931640625 133.79647827148438 5820.83203125 133.80514526367188 6640.81591796875 133.84893798828125 8232.046875 140.791748046875 5280.291015625 148.09292602539062 4719.22802734375 175.03749084472656 5873.09326171875 192.57077026367188 7034.9912109375 196.274658203125 4319.77685546875 198.58900451660156 8342.33203125 199.36251831054688 10213.2509765625 199.714111328125 5708.345703125 199.73904418945312 8685.7060546875 199.7715606689453 12100.0830078125 199.7905731201172 10007.935546875 199.8219451904297 11291.6875 199.88482666015625 12831.7373046875 199.9098358154297 5771.92578125 199.93496704101562 7163.01220703125 199.9622039794922 10975.59375 200.05267333984375 6593.70263671875 205.34396362304688 6672.1728515625 214.56333923339844 5578.89306640625 219.8362579345703 4682.1806640625 234.62246704101562 5380.24462890625 240.9456329345703 5685.8896484375 248.99278259277344 5689.80126953125 249.08872985839844 7349.69775390625 259.8882751464844 8406.9853515625 270.05523681640625 4695.8349609375 271.5542907714844 14601.3076171875 273.6123046875 7276.81787109375 279.72576904296875 5232.61572265625 279.7460021972656 5020.89208984375 279.84356689453125 7210.1044921875 283.8602294921875 14223.7822265625 END IONS BEGIN IONS TITLE=CCMSLIB00006677939 PEPMASS=135.045349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677939 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677939 SCANS=846 55.82412338256836 8102.20654296875 55.82674026489258 12360.7568359375 55.833213806152344 9787.060546875 55.83683776855469 25949.427734375 55.83928298950195 24460.1796875 55.84299850463867 19164.796875 55.8464469909668 9684.03125 55.84928512573242 31650.314453125 55.852108001708984 28750.23828125 55.85476303100586 17947.408203125 55.858985900878906 29799.05859375 55.863311767578125 13983.2646484375 55.869415283203125 9476.595703125 55.87166976928711 15953.49609375 55.87598419189453 21704.947265625 55.878150939941406 17249.615234375 55.883827209472656 12681.53515625 55.888362884521484 19492.6640625 55.8909797668457 11099.2822265625 55.89779281616211 17151.21875 55.90099334716797 8022.0322265625 55.90459442138672 8299.9833984375 55.91017150878906 19601.263671875 55.913997650146484 10049.560546875 55.91667938232422 7245.96728515625 55.92200469970703 14876.4052734375 55.92841339111328 7356.763671875 55.9312744140625 4947.01806640625 55.93419647216797 11671.375 55.941226959228516 6033.39697265625 55.94673538208008 8721.705078125 55.958343505859375 5344.501953125 56.19255828857422 5278.18017578125 62.030357360839844 4923.111328125 63.022926330566406 4619.60986328125 66.8973617553711 4653.79931640625 67.30732727050781 5023.990234375 67.4096908569336 5858.70654296875 67.43219757080078 5090.6884765625 70.13028717041016 4471.125 71.712890625 7638.380859375 71.71786499023438 15930.693359375 71.72542572021484 8229.3544921875 71.7320785522461 14864.306640625 71.73572540283203 26178.583984375 71.74208068847656 16030.34375 71.74577331542969 13154.1826171875 71.75852966308594 4472.00927734375 71.76435852050781 12607.751953125 71.77041625976562 19353.4140625 71.78465270996094 10167.2919921875 71.78822326660156 9254.3896484375 71.801513671875 16607.73828125 71.8089370727539 6965.56103515625 71.81962585449219 11519.912109375 71.82672119140625 8272.69921875 71.83673858642578 8273.3662109375 71.85482788085938 6065.42822265625 82.92274475097656 5193.4755859375 85.1558609008789 6616.13818359375 85.16907501220703 11504.00390625 85.17913818359375 7253.78076171875 88.63422393798828 5407.19580078125 91.05558013916016 365943.15625 95.47101593017578 8307.2412109375 95.47652435302734 8228.869140625 95.49371337890625 4176.87841796875 95.5044174194336 14646.705078125 95.51107025146484 12156.0791015625 95.53658294677734 9125.6865234375 95.54266357421875 7440.40625 95.55233001708984 9289.234375 95.5749282836914 9714.3037109375 95.5816879272461 6053.26220703125 95.58635711669922 5161.5947265625 95.59626007080078 6115.22265625 95.60283660888672 8168.54052734375 95.61302185058594 6058.2548828125 95.62894439697266 8125.16015625 101.67236328125 5070.8359375 117.20384979248047 4923.744140625 120.54332733154297 5551.85400390625 122.946533203125 5214.4345703125 123.54251098632812 5974.25048828125 131.25833129882812 5636.22998046875 133.37120056152344 6221.5361328125 133.3814239501953 15698.2998046875 133.4271697998047 8634.8671875 133.46018981933594 8040.84521484375 133.4729461669922 4751.66015625 133.4888153076172 5338.458984375 133.4930877685547 5706.203125 133.53257751464844 6326.59130859375 137.61380004882812 6139.00146484375 145.67974853515625 5398.31201171875 149.43443298339844 5918.17919921875 END IONS BEGIN IONS TITLE=CCMSLIB00006677940 PEPMASS=293.079254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677940 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677940 SCANS=847 71.02345275878906 4479.0244140625 71.71894073486328 13205.7978515625 71.73257446289062 15446.2607421875 71.73657989501953 20067.328125 71.74473571777344 13584.5166015625 71.74883270263672 10727.98828125 71.75595092773438 11793.072265625 71.7619857788086 7525.90869140625 71.7706527709961 18589.353515625 71.78067016601562 13049.41796875 71.78981018066406 6301.2099609375 71.79805755615234 10807.443359375 71.80300903320312 5796.08642578125 71.80856323242188 8532.6142578125 71.81526947021484 7565.25244140625 71.8199691772461 5574.25146484375 71.83089447021484 7289.234375 71.84196472167969 7736.43408203125 79.11419677734375 5031.3828125 85.16400146484375 15938.9775390625 85.17789459228516 6345.27978515625 86.26791381835938 5144.54150390625 86.66419982910156 6101.81982421875 88.12488555908203 4805.36328125 93.87281036376953 4517.9892578125 95.24037170410156 6096.783203125 95.47490692138672 6450.13720703125 95.50119018554688 14992.78515625 95.51382446289062 8480.5791015625 95.5408935546875 8562.1796875 95.54769897460938 12118.390625 95.55419158935547 10931.068359375 95.56881713867188 7707.37353515625 95.57496643066406 5674.736328125 95.58671569824219 7197.783203125 95.59723663330078 7912.92431640625 95.60319519042969 7284.9755859375 95.61186218261719 5998.9775390625 95.62516021728516 7142.39892578125 95.62887573242188 7095.3291015625 95.65177154541016 7437.2685546875 95.65690612792969 4864.83251953125 97.63105773925781 5327.69189453125 98.14838409423828 4665.91455078125 131.2490692138672 6298.17138671875 133.37353515625 5659.29736328125 133.38385009765625 9538.095703125 133.40469360351562 6157.6552734375 133.4171600341797 4383.6943359375 133.42999267578125 5983.7294921875 133.4414520263672 10830.3046875 133.4764404296875 6545.77978515625 133.48941040039062 5071.07080078125 133.4962615966797 4343.08349609375 164.55328369140625 4722.1328125 183.87814331054688 4597.208984375 191.08273315429688 11158.546875 191.09625244140625 17719.212890625 191.11199951171875 19738.833984375 191.13137817382812 15440.4453125 192.3289031982422 11781.0078125 192.94061279296875 5287.142578125 198.64027404785156 8972.57421875 199.2321014404297 12340.79296875 199.2495574951172 6446.234375 199.26992797851562 5764.4052734375 199.31103515625 13914.330078125 199.35205078125 7156.28515625 199.3783416748047 7274.38427734375 199.40077209472656 11136.70703125 199.43051147460938 11717.7783203125 199.48428344726562 10924.8046875 199.5098419189453 5178.28662109375 199.5705108642578 4791.8837890625 199.58071899414062 4992.0 205.5644073486328 6715.810546875 211.72413635253906 4976.1015625 214.29183959960938 8409.044921875 240.67333984375 5593.0830078125 250.06478881835938 6311.54638671875 260.16766357421875 8824.9619140625 271.2135009765625 14807.9443359375 279.9993896484375 5302.150390625 283.8628845214844 16280.392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677941 PEPMASS=135.04538 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677941 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677941 SCANS=868 55.84661865234375 9565.1298828125 55.852596282958984 23571.818359375 55.854549407958984 17461.03515625 55.858978271484375 12908.3310546875 55.86528015136719 27230.884765625 55.87367248535156 15933.4453125 55.87955093383789 29637.869140625 55.88309097290039 15620.6904296875 55.88835525512695 11056.4990234375 55.89094924926758 8053.16748046875 55.89229202270508 8158.6171875 55.89887237548828 27328.6953125 55.9018440246582 16555.90234375 55.908939361572266 16822.3046875 55.913021087646484 20061.94921875 55.91665267944336 23877.1015625 55.921878814697266 11922.4970703125 55.925201416015625 15803.5888671875 55.9290885925293 14354.666015625 55.932228088378906 8938.2578125 55.938655853271484 10549.2119140625 55.94384002685547 8616.3935546875 55.94820785522461 12428.0625 55.95055389404297 13461.615234375 55.960105895996094 9469.513671875 55.96305847167969 12722.7841796875 55.97243118286133 6843.986328125 55.97544860839844 9342.2802734375 55.984230041503906 4768.59423828125 55.98794174194336 6635.626953125 60.20859146118164 4698.48046875 67.26690673828125 5000.17529296875 71.7252197265625 5766.11572265625 71.73271942138672 7916.28369140625 71.73506927490234 8548.244140625 71.73892211914062 10209.705078125 71.74280548095703 5703.14306640625 71.74612426757812 8683.17578125 71.75167846679688 14416.8251953125 71.76193237304688 6998.3779296875 71.76618194580078 11641.3515625 71.77427673339844 13872.55078125 71.78153991699219 6763.505859375 71.79084014892578 10568.9345703125 71.79692077636719 9285.71484375 71.81165313720703 17480.06640625 71.82046508789062 8976.1064453125 71.8240966796875 10760.4736328125 71.82878112792969 7059.6796875 71.8347396850586 6145.91552734375 71.85115814208984 7541.5673828125 71.85839080810547 6431.8037109375 71.86956787109375 10382.69921875 71.88871765136719 11598.5419921875 85.16593933105469 4820.583984375 85.17708587646484 17285.58203125 85.18989562988281 4686.81396484375 85.20394134521484 5918.59521484375 86.44717407226562 5075.322265625 86.55362701416016 4996.47119140625 91.05563354492188 428624.09375 95.49842834472656 6769.26123046875 95.50382232666016 9114.439453125 95.52342987060547 10027.8818359375 95.53441619873047 7409.1015625 95.54002380371094 8763.2998046875 95.5461196899414 9229.67578125 95.55835723876953 9024.9658203125 95.57869720458984 7389.806640625 95.5851058959961 6604.18603515625 95.6016616821289 10586.2529296875 95.60906219482422 12075.2548828125 95.63932037353516 4754.46630859375 95.6695785522461 6948.9375 95.70992279052734 4605.45947265625 95.72547149658203 5574.63037109375 95.78089904785156 4767.81884765625 103.94110870361328 5351.89501953125 117.28214263916016 4834.4013671875 125.23255920410156 4989.30419921875 127.6346435546875 6720.6455078125 131.21420288085938 4538.5 131.25514221191406 7488.2724609375 133.40939331054688 7308.51171875 133.41859436035156 5190.38525390625 133.42723083496094 6023.94677734375 133.436279296875 4607.55126953125 133.4506378173828 6748.240234375 133.4585723876953 5585.8876953125 133.5023651123047 6238.8994140625 133.51234436035156 7473.75390625 133.5252227783203 6759.1376953125 133.53176879882812 8733.078125 133.5453338623047 6558.908203125 133.5618896484375 4814.021484375 133.6273193359375 7166.71240234375 136.763427734375 4590.57763671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677942 PEPMASS=271.09787 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677942 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677942 SCANS=870 61.79035186767578 5619.0419921875 63.648983001708984 4943.00048828125 67.4330825805664 5288.841796875 69.07096862792969 4840.8271484375 71.70124816894531 5852.71826171875 71.71563720703125 6317.9248046875 71.71923828125 14291.0029296875 71.72554779052734 5904.99658203125 71.73141479492188 15801.7158203125 71.7373046875 14897.6650390625 71.74234771728516 7729.59619140625 71.748046875 17147.640625 71.75392150878906 15871.3994140625 71.759033203125 9887.392578125 71.76229858398438 12646.5341796875 71.76580810546875 10093.548828125 71.76994323730469 18056.037109375 71.77709197998047 7117.544921875 71.78236389160156 9780.9462890625 71.78903198242188 15372.6513671875 71.79520416259766 6421.20947265625 71.80096435546875 9262.4267578125 71.80854797363281 11359.5810546875 71.8154525756836 9287.9501953125 71.81900787353516 8648.490234375 71.8263168334961 9403.3427734375 71.84380340576172 6547.46533203125 71.88017272949219 5085.17333984375 72.67957305908203 4561.94677734375 85.16875457763672 5467.03662109375 85.17568969726562 19594.125 85.18927001953125 7512.568359375 86.50914001464844 4978.46923828125 88.28650665283203 6062.04638671875 90.11974334716797 5037.60546875 91.05533599853516 11744.4267578125 95.25480651855469 4544.5693359375 95.4754409790039 5765.9482421875 95.48234558105469 6136.65869140625 95.49320220947266 5674.85595703125 95.50065612792969 10248.2373046875 95.5098876953125 12459.9365234375 95.51978302001953 14153.2880859375 95.52896118164062 8208.8916015625 95.53422546386719 6775.43603515625 95.54029846191406 11322.1904296875 95.54627227783203 10610.6591796875 95.55278015136719 10603.751953125 95.56243896484375 5745.56689453125 95.5832748413086 5129.4306640625 95.58853149414062 6057.53662109375 95.61390686035156 8487.8681640625 95.6213607788086 8010.865234375 95.69620513916016 8140.205078125 100.52498626708984 5227.06884765625 109.68637084960938 4660.93701171875 124.4870376586914 4727.2119140625 131.23280334472656 10431.826171875 133.38856506347656 12681.6884765625 133.4071502685547 11814.5634765625 133.43824768066406 10821.0625 133.4539337158203 5546.84716796875 133.47483825683594 11106.751953125 133.4996337890625 5797.140625 133.51788330078125 9932.400390625 133.5613250732422 7080.51123046875 133.5952911376953 5612.02685546875 135.04522705078125 17199.6875 141.30743408203125 4882.0048828125 146.71595764160156 5484.44482421875 158.13677978515625 4602.1064453125 164.4038848876953 5016.8701171875 166.49452209472656 5052.275390625 166.51290893554688 7334.2158203125 192.3046112060547 9888.97265625 199.25152587890625 12352.66015625 199.29168701171875 9038.669921875 199.3280029296875 15599.755859375 199.35281372070312 4956.1962890625 199.39324951171875 15116.009765625 199.4290008544922 14679.8525390625 199.47433471679688 17036.7734375 199.535400390625 5604.66552734375 199.55543518066406 11492.677734375 199.64051818847656 5305.89599609375 203.03256225585938 14267.9482421875 208.3426971435547 5047.1240234375 215.06698608398438 4792.08154296875 218.71633911132812 5195.6005859375 223.5568084716797 5006.43896484375 225.35726928710938 4867.16455078125 235.52972412109375 5370.810546875 240.1630859375 6498.72021484375 259.04840087890625 5213.77880859375 260.1770935058594 8197.16015625 271.17950439453125 13382.0966796875 273.6102600097656 7942.490234375 278.0174560546875 5277.4189453125 279.77557373046875 7121.89501953125 280.69439697265625 5546.43115234375 283.863525390625 14222.28125 END IONS BEGIN IONS TITLE=CCMSLIB00006677943 PEPMASS=293.079834 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677943 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677943 SCANS=872 71.7207260131836 7567.015625 71.72563934326172 10700.833984375 71.72905731201172 9192.546875 71.73906707763672 17545.88671875 71.74576568603516 21690.05859375 71.75051879882812 7838.63232421875 71.75633239746094 15859.59765625 71.76114654541016 10515.671875 71.76656341552734 14733.794921875 71.77099609375 12872.6171875 71.78097534179688 11617.0361328125 71.79380798339844 9239.1806640625 71.79730987548828 9223.826171875 71.80097198486328 11384.7255859375 71.80774688720703 8417.7783203125 71.81202697753906 9599.82421875 71.81913757324219 10218.3642578125 71.82489013671875 8520.7705078125 71.82955932617188 8805.1435546875 71.83650207519531 5819.36328125 71.84184265136719 4469.9716796875 71.84733581542969 5645.1064453125 85.17385864257812 8648.13671875 85.18043518066406 17494.146484375 85.19366455078125 5405.07373046875 87.1194839477539 5173.86962890625 95.48394775390625 6468.0048828125 95.4903564453125 8454.7783203125 95.50506591796875 10841.84375 95.51407623291016 15581.5224609375 95.52125549316406 12143.32421875 95.53081512451172 16790.458984375 95.5400390625 10483.8779296875 95.54618835449219 8596.2607421875 95.5529556274414 9774.1201171875 95.56739044189453 10886.564453125 95.5833969116211 6555.7724609375 95.58790588378906 5574.28466796875 95.59973907470703 10709.9736328125 95.62773132324219 7427.05224609375 95.65455627441406 6084.87255859375 95.68160247802734 5298.12890625 131.24472045898438 5532.13720703125 133.39219665527344 6390.19873046875 133.4077911376953 7948.80029296875 133.42156982421875 8427.4541015625 133.4375 12660.4716796875 133.48162841796875 6322.732421875 133.49234008789062 5049.24072265625 133.5369873046875 7942.1484375 143.4459686279297 4786.0771484375 166.51364135742188 8242.951171875 192.20852661132812 5028.70849609375 192.32411193847656 10123.873046875 197.96484375 5328.046875 198.6451873779297 7998.0009765625 199.2465362548828 6880.677734375 199.2622528076172 11385.3076171875 199.2939910888672 6004.76318359375 199.30638122558594 8214.82421875 199.32537841796875 11834.4814453125 199.34835815429688 7913.31103515625 199.38328552246094 9133.36328125 199.4296417236328 10987.390625 199.4477081298828 7071.302734375 199.50376892089844 9251.326171875 199.7527618408203 4481.2861328125 225.73138427734375 4668.89697265625 260.1779479980469 9385.595703125 271.20654296875 15087.259765625 273.61260986328125 8088.720703125 280.4672546386719 6874.32080078125 280.8902893066406 5512.73193359375 283.8642883300781 16513.830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677944 PEPMASS=135.04541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677944 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677944 SCANS=860 55.83684158325195 9517.26953125 55.840328216552734 9633.3828125 55.84540557861328 19879.162109375 55.84828186035156 20383.23046875 55.8523063659668 19614.146484375 55.85857391357422 37320.87109375 55.86578369140625 21199.982421875 55.87091827392578 28891.140625 55.873714447021484 35811.39453125 55.879844665527344 17962.72265625 55.8841667175293 13429.423828125 55.887027740478516 11136.6083984375 55.890716552734375 10490.1044921875 55.897804260253906 21583.41796875 55.90122985839844 12087.685546875 55.91032791137695 20571.505859375 55.91689682006836 8997.30078125 55.92257308959961 16734.486328125 55.927978515625 10002.6474609375 55.9350700378418 12647.7734375 55.94166564941406 4978.77099609375 55.94752502441406 11918.623046875 55.95290756225586 6241.20458984375 55.96400451660156 6493.56591796875 55.97159957885742 6274.36376953125 64.88605499267578 5469.86767578125 65.83514404296875 5099.5751953125 67.41295623779297 5525.212890625 71.72347259521484 7108.58251953125 71.72838592529297 10316.5380859375 71.73431396484375 9187.416015625 71.74391174316406 20514.248046875 71.75428009033203 11247.462890625 71.76124572753906 24296.06640625 71.76801300048828 12914.884765625 71.7749252319336 6695.9150390625 71.78105926513672 11253.990234375 71.78817749023438 9148.4033203125 71.80076599121094 12476.2314453125 71.80508422851562 13493.76171875 71.81114196777344 6190.45263671875 71.8193588256836 9345.828125 71.82213592529297 12257.5771484375 71.83740997314453 7579.81201171875 71.83889770507812 7273.90673828125 71.85799407958984 5877.29150390625 76.20988464355469 5376.74462890625 77.01375579833984 5219.15283203125 79.920654296875 5039.4541015625 85.17977905273438 17991.365234375 86.009765625 4949.31494140625 86.82915496826172 5981.9609375 91.05564880371094 460491.09375 93.20760345458984 4514.21728515625 95.49439239501953 6578.16796875 95.50313568115234 4752.60302734375 95.51319122314453 10776.099609375 95.52240753173828 10041.041015625 95.52853393554688 8288.751953125 95.53697204589844 16193.5517578125 95.54763793945312 9757.0830078125 95.55452728271484 8914.189453125 95.56934356689453 4396.70068359375 95.57801055908203 11084.2802734375 95.60386657714844 11240.6220703125 95.6305923461914 8474.4404296875 95.65711212158203 8426.5546875 95.7106704711914 4870.95263671875 107.29454803466797 4970.943359375 110.43805694580078 4816.38427734375 131.26731872558594 6190.84814453125 133.40367126464844 7216.36865234375 133.41357421875 9458.181640625 133.43218994140625 8964.3447265625 133.4610137939453 10413.326171875 133.49490356445312 9833.1806640625 133.53701782226562 9694.4970703125 133.6695098876953 6177.013671875 137.62127685546875 5375.44482421875 END IONS BEGIN IONS TITLE=CCMSLIB00006677945 PEPMASS=271.0979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Phenyl_acetic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=Phenyl_acetic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677945 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677945 SCANS=865 65.73898315429688 4830.1328125 71.71134948730469 11597.8095703125 71.71794891357422 7100.2724609375 71.72476196289062 8819.6162109375 71.72905731201172 22194.95703125 71.73292541503906 9086.486328125 71.7386703491211 14580.6845703125 71.74301147460938 7422.529296875 71.74657440185547 17114.154296875 71.75171661376953 20029.591796875 71.75667572021484 7824.27978515625 71.76345825195312 8002.75244140625 71.76930236816406 12036.7265625 71.77507019042969 11117.7646484375 71.7867431640625 16529.205078125 71.79896545410156 8223.642578125 71.80389404296875 8859.3935546875 71.80668640136719 8906.537109375 71.80960845947266 8136.28564453125 71.81982421875 5381.0234375 71.82488250732422 11216.2158203125 85.16850280761719 5608.34619140625 85.17920684814453 14406.55859375 85.18778228759766 5044.7802734375 93.30139923095703 5278.74169921875 94.47224426269531 4204.05712890625 95.47659301757812 6820.62451171875 95.48966217041016 13491.2314453125 95.49503326416016 10659.609375 95.50357055664062 13644.4228515625 95.51705932617188 18365.0 95.55094909667969 13957.0029296875 95.56039428710938 4838.94287109375 95.57909393310547 8394.71484375 95.58226013183594 7977.94189453125 95.609619140625 12975.048828125 95.63673400878906 7830.42724609375 95.66354370117188 6863.31298828125 95.69110107421875 5569.27978515625 97.22090911865234 4824.23486328125 98.02045440673828 5197.79052734375 102.71652221679688 5665.82470703125 109.25646209716797 4667.4794921875 113.70677185058594 5258.2431640625 121.2557144165039 5040.6923828125 133.3765869140625 7447.083984375 133.38699340820312 8860.5859375 133.4027099609375 10136.0283203125 133.43569946289062 5454.03515625 133.4488983154297 13593.171875 133.45909118652344 7217.3623046875 133.46640014648438 5998.6083984375 133.4738311767578 6963.90380859375 133.55813598632812 4667.05810546875 170.11489868164062 4890.09375 174.1765594482422 4922.75830078125 178.6548614501953 6620.37109375 191.0941619873047 14132.12890625 191.11477661132812 16447.0703125 191.1237030029297 15456.568359375 191.14122009277344 9743.703125 192.3432159423828 10047.1787109375 198.6512451171875 7949.0888671875 199.21340942382812 5833.8955078125 199.2351837158203 11575.6171875 199.27218627929688 11834.984375 199.3195343017578 11239.8251953125 199.3960418701172 10342.6162109375 199.4190216064453 8327.9296875 199.43751525878906 16801.375 199.46060180664062 7546.05615234375 199.47695922851562 6060.4755859375 199.54212951660156 6604.3046875 199.62461853027344 5030.197265625 205.57752990722656 5782.73583984375 217.69151306152344 5391.69775390625 235.4856414794922 5881.05322265625 239.8411865234375 5374.57861328125 260.17822265625 7223.74169921875 271.2381896972656 11315.970703125 271.2601013183594 5289.990234375 273.6118469238281 9484.90234375 277.7855224609375 5289.98486328125 279.860107421875 8129.73779296875 283.8630676269531 13011.1103515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677946 PEPMASS=122.024818 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_picolinic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=picolinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=NC(=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=1018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677946 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677946 SCANS=142 55.59454345703125 5991.39501953125 55.59693908691406 8524.609375 55.60011291503906 8262.7578125 55.60359191894531 11150.7265625 55.60922622680664 24820.439453125 55.61579513549805 17376.283203125 55.61967086791992 21998.05078125 55.622047424316406 39151.6953125 55.62746810913086 23038.302734375 55.629302978515625 19100.478515625 55.63186264038086 16233.4951171875 55.634098052978516 15137.666015625 55.63750457763672 12809.3271484375 55.64082717895508 24727.484375 55.64540100097656 24654.142578125 55.64834213256836 13126.5185546875 55.65418243408203 10529.42578125 55.658714294433594 15226.4462890625 55.666709899902344 19795.802734375 55.668880462646484 9503.8369140625 55.67177200317383 8434.060546875 55.67318344116211 10462.814453125 55.67597961425781 8288.4345703125 55.678749084472656 18665.166015625 55.68108367919922 12366.6689453125 55.684303283691406 11896.5888671875 55.68775939941406 8281.642578125 55.69119644165039 12767.3466796875 55.693016052246094 10292.6611328125 55.696598052978516 10723.5732421875 55.69970703125 7612.70263671875 55.70299530029297 8064.7763671875 55.70561981201172 9147.912109375 55.708587646484375 6894.93994140625 55.7147216796875 6594.484375 55.71767044067383 7477.50244140625 55.72104263305664 6334.53955078125 55.72732162475586 5776.04052734375 59.85463333129883 4860.9951171875 69.11285400390625 4713.12744140625 69.80912780761719 5151.8408203125 71.4044418334961 4519.3994140625 71.40657806396484 5354.9443359375 71.42176055908203 12286.7060546875 71.42405700683594 13445.2001953125 71.43016815185547 10454.185546875 71.4359359741211 13357.4619140625 71.44007110595703 22360.837890625 71.44477081298828 11573.8505859375 71.44810485839844 11111.8515625 71.4535903930664 15757.3623046875 71.4574203491211 12849.6552734375 71.46331024169922 10860.6474609375 71.46732330322266 11225.9951171875 71.47442626953125 16005.7783203125 71.47931671142578 5225.39990234375 71.4828872680664 6272.28662109375 71.48757934570312 10763.353515625 71.49374389648438 9865.6025390625 71.49715423583984 7491.6064453125 71.50518798828125 15065.517578125 71.50897979736328 7398.19482421875 71.5132064819336 6040.02099609375 71.52245330810547 9760.2529296875 71.52625274658203 5100.19873046875 71.53087615966797 6773.65478515625 71.54060363769531 10013.572265625 78.03529357910156 8541.861328125 85.27018737792969 6633.35888671875 85.27684783935547 11142.615234375 95.05148315429688 5653.6708984375 95.07939910888672 5134.53564453125 95.08795166015625 4879.3916015625 95.10564422607422 14047.134765625 95.11283874511719 12858.5732421875 95.12718963623047 12927.103515625 95.13349151611328 9789.8388671875 95.14282989501953 6523.2470703125 95.14763641357422 9048.3876953125 95.15863037109375 8569.515625 95.16742706298828 8110.1865234375 95.17969512939453 11141.7705078125 95.20623779296875 12746.6591796875 95.21846008300781 5202.072265625 95.22223663330078 8150.29052734375 95.2271499633789 5345.42138671875 95.23367309570312 10247.521484375 96.49844360351562 4945.51171875 131.3718719482422 7127.54638671875 131.5260467529297 5643.17626953125 132.83274841308594 12069.3095703125 132.8566131591797 8960.4404296875 132.87646484375 10254.1748046875 132.906982421875 7595.64013671875 132.92654418945312 7439.2958984375 132.9442596435547 9542.3984375 132.95132446289062 4619.623046875 132.96359252929688 6854.369140625 132.97268676757812 4989.716796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677947 PEPMASS=122.024765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_picolinic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=picolinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=NC(=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=1018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677947 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677947 SCANS=161 51.394371032714844 5960.21923828125 55.55449676513672 6721.1611328125 55.557350158691406 9724.900390625 55.5658073425293 10023.609375 55.569278717041016 27237.701171875 55.57255554199219 11879.0908203125 55.580875396728516 39802.1796875 55.585121154785156 11667.365234375 55.58885192871094 14474.9287109375 55.59257507324219 8894.55078125 55.594478607177734 7960.30859375 55.59678268432617 24658.5 55.60141372680664 26653.1640625 55.60531997680664 13222.5244140625 55.60775375366211 13210.185546875 55.61075210571289 19414.935546875 55.615272521972656 13941.6982421875 55.62248611450195 19519.908203125 55.62721252441406 12414.396484375 55.63197708129883 22997.01953125 55.63559341430664 10225.2177734375 55.63957595825195 8381.2529296875 55.64392852783203 20604.83203125 55.64800262451172 8198.314453125 55.651798248291016 9251.0029296875 55.65586471557617 19993.181640625 55.66023254394531 8828.001953125 55.664085388183594 7427.1591796875 55.66788101196289 14182.337890625 55.67220687866211 5104.0634765625 55.67607879638672 6771.7548828125 55.679832458496094 11728.3447265625 64.70787048339844 4925.73486328125 67.13691711425781 4970.7158203125 71.18472290039062 5075.08154296875 71.36940002441406 11788.0107421875 71.37369537353516 6921.46435546875 71.37787628173828 7229.51904296875 71.38739776611328 20908.326171875 71.3964614868164 5939.58740234375 71.39930725097656 4809.0927734375 71.40502166748047 15270.4755859375 71.4102783203125 15134.8798828125 71.41583251953125 8722.41796875 71.42076873779297 13429.70703125 71.42864990234375 12158.2109375 71.44644927978516 13377.1455078125 71.44762420654297 13283.3232421875 71.45648956298828 9025.1181640625 71.46041870117188 12053.6435546875 71.46733856201172 4874.48876953125 71.47782135009766 11572.1923828125 71.4914321899414 6269.744140625 71.49556732177734 7248.765625 73.6506576538086 4545.27197265625 74.52279663085938 5115.7763671875 78.03512573242188 6076.02783203125 85.27360534667969 16945.9609375 85.2867202758789 5326.56787109375 85.48839569091797 5152.2978515625 93.19596862792969 4974.17724609375 95.01490020751953 6000.58642578125 95.03123474121094 6416.6220703125 95.0370864868164 10264.279296875 95.04838562011719 7459.12548828125 95.0544204711914 8745.490234375 95.0633544921875 14784.326171875 95.07079315185547 9382.4697265625 95.08531951904297 9267.01171875 95.09724426269531 11882.326171875 95.12503051757812 11235.2529296875 95.15241241455078 6302.47998046875 95.15694427490234 6046.54248046875 95.16796112060547 7528.73291015625 95.18437957763672 6562.72705078125 101.0905990600586 4316.212890625 103.9757080078125 5167.25537109375 108.40772247314453 5546.77880859375 124.00196838378906 5253.64111328125 131.27215576171875 7747.5625 132.72396850585938 8550.962890625 132.73873901367188 6019.556640625 132.75132751464844 7803.56005859375 132.7697296142578 14008.8681640625 132.82516479492188 8803.3671875 132.8379669189453 6922.9482421875 132.88137817382812 7155.48291015625 132.88771057128906 6523.74365234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677948 PEPMASS=122.025024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_picolinic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=picolinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=NC(=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=1018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677948 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677948 SCANS=160 53.67348098754883 5351.41748046875 56.312530517578125 6320.06005859375 56.32168197631836 12574.4482421875 56.32497024536133 20507.859375 56.328514099121094 18808.896484375 56.33487319946289 22718.220703125 56.33759307861328 19964.76953125 56.34147262573242 27089.869140625 56.346534729003906 17597.986328125 56.35015106201172 11329.7275390625 56.35236740112305 25755.431640625 56.35513687133789 17101.052734375 56.357139587402344 20885.04296875 56.36003875732422 22156.90625 56.36554718017578 19787.2109375 56.368072509765625 7664.86865234375 56.373477935791016 7913.12353515625 56.37735366821289 19020.083984375 56.3818473815918 15127.7470703125 56.38605880737305 10711.0263671875 56.389949798583984 11634.572265625 56.39359664916992 11822.4775390625 56.396793365478516 6228.56396484375 56.39934158325195 11875.912109375 56.40271759033203 16466.75 56.405723571777344 11990.4970703125 56.408203125 7264.65625 56.41166305541992 7821.0390625 56.41495895385742 14700.845703125 56.417701721191406 9255.9345703125 56.42033386230469 7206.77099609375 56.42417526245117 8978.978515625 56.42745590209961 8975.6455078125 56.42995834350586 5287.2431640625 56.439720153808594 7034.91455078125 56.44274139404297 6157.11328125 56.44857406616211 6599.7431640625 67.99642944335938 4817.685546875 70.40351867675781 4842.6298828125 70.69637298583984 4441.46484375 72.33917236328125 8198.7490234375 72.34326171875 9929.091796875 72.34795379638672 8390.568359375 72.35234069824219 10485.2421875 72.35840606689453 14706.2333984375 72.36473846435547 22575.548828125 72.37117004394531 5443.98388671875 72.37596893310547 11766.560546875 72.37940979003906 11954.11328125 72.38317108154297 16062.43359375 72.38677215576172 7552.20263671875 72.39546966552734 15733.283203125 72.39846801757812 14583.8125 72.4040756225586 8190.38818359375 72.41083526611328 7585.94091796875 72.41548156738281 11089.09375 72.4223403930664 11125.5419921875 72.42971801757812 13089.9462890625 72.4351806640625 9032.9150390625 72.43962860107422 11007.806640625 72.44808197021484 11384.6328125 72.45378112792969 8356.505859375 72.45683288574219 7638.435546875 72.4662094116211 5452.466796875 73.11397552490234 4809.4501953125 85.110107421875 15184.421875 96.32452392578125 5374.15283203125 96.32978057861328 7319.4912109375 96.33908081054688 12580.798828125 96.3543472290039 8928.828125 96.35894775390625 11370.912109375 96.36528015136719 12803.302734375 96.3853759765625 15578.6865234375 96.39742279052734 7910.3544921875 96.40826416015625 6237.2109375 96.41407012939453 6493.880859375 96.43057250976562 5510.2919921875 96.4384994506836 7747.36181640625 96.44683837890625 6178.23095703125 96.4652328491211 7151.98681640625 102.7258071899414 9503.603515625 107.23734283447266 5257.859375 116.35499572753906 5068.54345703125 116.35907745361328 4887.1689453125 122.9548568725586 4634.43798828125 131.27215576171875 10933.5380859375 134.54444885253906 10542.4873046875 134.55625915527344 10121.603515625 134.57884216308594 9390.9775390625 134.59524536132812 8928.0185546875 134.61502075195312 7488.017578125 134.6234588623047 10496.2099609375 134.64952087402344 8427.3427734375 134.6705322265625 6646.97705078125 134.6956787109375 5124.6591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677949 PEPMASS=122.024841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_picolinic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=picolinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=NC(=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=1018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677949 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677949 SCANS=159 50.724876403808594 7112.1015625 56.361202239990234 6792.4326171875 56.36424255371094 16476.845703125 56.36759567260742 14791.9345703125 56.370601654052734 6387.7666015625 56.374481201171875 18926.220703125 56.37672424316406 30101.130859375 56.38301467895508 26365.505859375 56.38721466064453 21056.087890625 56.38898468017578 19543.568359375 56.39191436767578 18739.5625 56.39292907714844 21527.6953125 56.395790100097656 24956.4765625 56.39925765991211 6205.60546875 56.403099060058594 29250.08203125 56.4063606262207 26007.7421875 56.410465240478516 6755.013671875 56.4135856628418 10072.095703125 56.41813278198242 17640.85546875 56.42673873901367 12632.974609375 56.43087387084961 11659.673828125 56.43240737915039 10735.8857421875 56.439659118652344 13934.5458984375 56.44379425048828 14049.697265625 56.447608947753906 9090.7109375 56.45226287841797 9532.904296875 56.456180572509766 12124.162109375 56.46009063720703 6355.99267578125 56.464839935302734 6874.87890625 56.46875 9339.837890625 56.4725456237793 5647.57421875 56.48133850097656 4638.10400390625 58.10120391845703 4632.3935546875 72.38999938964844 8009.95458984375 72.39432525634766 8560.7783203125 72.40803527832031 16670.8671875 72.41203308105469 15557.68359375 72.4173812866211 16900.7890625 72.4260025024414 18427.890625 72.43600463867188 16097.6552734375 72.4470443725586 20335.27734375 72.45046997070312 19442.46484375 72.45718383789062 6483.74072265625 72.4671401977539 13244.8173828125 72.4833755493164 9448.6533203125 72.48977661132812 11723.7861328125 72.4961929321289 6369.05712890625 72.5003890991211 9918.6572265625 72.50584411621094 7039.068359375 72.5141372680664 7024.82958984375 72.51821899414062 6919.69677734375 72.52595520019531 6225.85009765625 72.5358657836914 6863.80712890625 85.10902404785156 6236.833984375 85.11681365966797 14666.8486328125 94.31399536132812 5726.14453125 96.37217712402344 5296.048828125 96.39307403564453 4595.021484375 96.39897155761719 9648.9775390625 96.40773010253906 10298.703125 96.41390228271484 8671.607421875 96.4200668334961 6996.1259765625 96.42878723144531 11744.02734375 96.43978881835938 10518.1767578125 96.44654846191406 7017.869140625 96.4529800415039 12172.57421875 96.46954345703125 6262.6484375 96.48331451416016 8110.29248046875 96.48857116699219 8199.39453125 96.50897216796875 10945.525390625 96.51712036132812 7339.1171875 96.52808380126953 9259.953125 96.53605651855469 5061.3994140625 101.26753234863281 5343.26171875 102.72625732421875 9091.48828125 108.76123809814453 5121.05322265625 110.8692855834961 4688.81591796875 115.6011734008789 6590.9697265625 116.10454559326172 4468.06689453125 120.52162170410156 4681.04736328125 121.90787506103516 5571.6787109375 122.16775512695312 5069.802734375 122.88674926757812 4651.4951171875 125.33092498779297 5331.283203125 131.27145385742188 10331.7646484375 134.5831298828125 5097.615234375 134.63836669921875 4295.5849609375 134.64955139160156 12424.13671875 134.67408752441406 11363.3837890625 134.69436645507812 12257.416015625 134.76409912109375 8246.265625 134.77542114257812 7008.65283203125 134.7935791015625 7290.912109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677950 PEPMASS=122.025017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_picolinic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=picolinic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=NC(=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=1018.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677950 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677950 SCANS=130 56.393367767333984 6880.50390625 56.39643478393555 7715.7880859375 56.40013122558594 9989.7646484375 56.40303039550781 12785.033203125 56.40631866455078 18801.390625 56.412132263183594 21284.66796875 56.415306091308594 14802.765625 56.419036865234375 33201.98046875 56.423912048339844 27380.0859375 56.42866516113281 7953.82763671875 56.43333053588867 20255.248046875 56.43594741821289 14071.4833984375 56.43906021118164 21219.86328125 56.44365310668945 23768.41015625 56.44853973388672 12446.0625 56.45319366455078 17839.90234375 56.458106994628906 8411.841796875 56.461326599121094 10303.26171875 56.465675354003906 17434.751953125 56.471580505371094 12559.5283203125 56.47584533691406 17385.62109375 56.48138427734375 8233.86328125 56.4840087890625 13742.0283203125 56.48776626586914 15269.5791015625 56.493778228759766 7982.2158203125 56.49631881713867 9492.8837890625 56.499916076660156 12400.8544921875 56.50593948364258 6133.9384765625 56.50871276855469 11371.1533203125 56.51200866699219 7915.39990234375 56.5248908996582 4770.3046875 56.53742599487305 5399.63671875 60.072235107421875 5666.79833984375 72.43580627441406 6028.9736328125 72.43939208984375 6617.77587890625 72.44432830810547 8951.08984375 72.44770812988281 10793.1220703125 72.45265197753906 7754.44677734375 72.45738220214844 9442.2734375 72.46299743652344 15866.212890625 72.4659194946289 16492.115234375 72.46981048583984 14177.283203125 72.47468566894531 11351.109375 72.48358917236328 17814.16796875 72.4878921508789 13030.919921875 72.49311065673828 10703.1181640625 72.4996109008789 15588.53515625 72.50637817382812 6807.89208984375 72.5115966796875 16678.1640625 72.52140045166016 8247.0458984375 72.52893829345703 11745.5703125 72.53142547607422 9252.4345703125 72.53658294677734 7605.2880859375 72.54007720947266 8367.267578125 72.54666137695312 5341.45751953125 72.55042266845703 5088.8818359375 72.55805206298828 9607.7314453125 76.34378051757812 4826.20947265625 77.9466323852539 4742.24365234375 78.03512573242188 8190.7744140625 80.70433044433594 4956.96435546875 85.11441802978516 8382.2265625 85.1222915649414 10142.3837890625 85.12683868408203 8958.2578125 96.4444351196289 8230.705078125 96.46663665771484 8217.6240234375 96.47235870361328 12237.28515625 96.48550415039062 7029.435546875 96.49301147460938 8627.5107421875 96.49954223632812 15668.8486328125 96.51542663574219 8377.3828125 96.52299499511719 9605.6025390625 96.53562927246094 8198.962890625 96.53982543945312 7916.279296875 96.56306457519531 6311.6123046875 96.57460021972656 10286.453125 96.5862808227539 6404.24853515625 96.60204315185547 7207.15087890625 96.62841033935547 5150.3818359375 105.57604217529297 4633.78466796875 111.11013793945312 4378.76513671875 116.40795135498047 5490.357421875 124.47673797607422 5171.64306640625 128.04702758789062 4701.87060546875 128.3120880126953 5244.40625 128.97427368164062 5079.25 131.27232360839844 8238.5986328125 134.730712890625 9091.8994140625 134.74087524414062 7698.31201171875 134.76490783691406 10399.3603515625 134.77542114257812 9861.1064453125 134.7918701171875 6684.40673828125 134.80064392089844 6064.5068359375 134.81243896484375 10235.224609375 134.82115173339844 6971.09716796875 134.8358917236328 8723.392578125 134.85455322265625 6973.45947265625 134.8979034423828 6428.14453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677951 PEPMASS=201.113129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677951 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677951 SCANS=927 52.38302993774414 6032.3798828125 56.19239807128906 5282.37451171875 56.19629669189453 5261.8828125 56.2016487121582 9347.5546875 56.204444885253906 14503.099609375 56.208805084228516 19864.765625 56.21071243286133 13984.7783203125 56.21389389038086 15007.0830078125 56.21636199951172 24438.701171875 56.2183837890625 11109.3701171875 56.22145462036133 31030.169921875 56.22751998901367 15644.17578125 56.23141860961914 19747.4921875 56.23558807373047 6689.64111328125 56.237979888916016 18099.345703125 56.2413444519043 29941.572265625 56.24607849121094 18007.158203125 56.25193786621094 8742.7958984375 56.253665924072266 10005.1396484375 56.258113861083984 17514.994140625 56.26591110229492 17691.494140625 56.26884078979492 8315.37890625 56.27112579345703 7125.81201171875 56.273075103759766 11197.5869140625 56.27821731567383 13054.728515625 56.2803955078125 9782.4912109375 56.283241271972656 7709.88671875 56.28536605834961 17886.873046875 56.29261779785156 7807.44287109375 56.2974739074707 15380.1396484375 56.3048210144043 9384.5751953125 56.309715270996094 10099.3544921875 56.31242370605469 6007.77685546875 56.320159912109375 5491.07568359375 56.32169723510742 6061.533203125 57.45026779174805 4791.31298828125 59.130367279052734 5140.8837890625 59.928592681884766 5190.84033203125 60.92583084106445 5465.6943359375 62.66361999511719 4920.1318359375 70.47421264648438 6335.01171875 72.18771362304688 8543.626953125 72.19335174560547 12308.76171875 72.20198822021484 10787.681640625 72.2053451538086 13244.931640625 72.21080780029297 20727.134765625 72.22270202636719 11121.2353515625 72.2262191772461 5355.6630859375 72.23312377929688 16240.7978515625 72.23744201660156 9478.3125 72.24547576904297 15313.5615234375 72.25593566894531 8627.95703125 72.26197052001953 9386.375 72.26892852783203 7810.11181640625 72.27295684814453 7078.14453125 72.27713775634766 10220.23046875 72.28135681152344 9388.2265625 72.2854232788086 5192.14208984375 72.29480743408203 10358.0771484375 72.30014038085938 6391.15869140625 72.30272674560547 8909.4736328125 72.31298828125 9508.3984375 72.31758880615234 4530.83935546875 72.32042694091797 5237.7841796875 72.33536529541016 5949.30859375 80.53466033935547 5041.2978515625 85.2304458618164 14585.880859375 86.90327453613281 5162.7353515625 87.14285278320312 5488.97021484375 88.5739974975586 5013.560546875 96.12388610839844 8844.66015625 96.13226318359375 15125.4873046875 96.13685607910156 12046.9052734375 96.16187286376953 8872.298828125 96.18353271484375 11046.9384765625 96.1942367553711 7968.81884765625 96.22105407714844 10980.111328125 96.23372650146484 11314.1708984375 96.2400894165039 6104.068359375 96.26139068603516 11797.1982421875 96.28916931152344 6137.58349609375 97.10560607910156 4755.5146484375 102.72566986083984 6557.15283203125 116.04413604736328 4431.89794921875 131.27064514160156 9855.14453125 134.2539825439453 4976.76171875 134.26394653320312 7224.2158203125 134.2745361328125 6347.04248046875 134.28627014160156 6293.7373046875 134.29290771484375 8468.65625 134.30369567871094 11768.1142578125 134.33993530273438 7729.12841796875 134.35035705566406 6143.56591796875 134.35594177246094 6246.2919921875 134.37771606445312 8315.798828125 134.4122314453125 6247.62451171875 134.42388916015625 7866.912109375 137.73988342285156 5255.50146484375 139.1129913330078 534318.1875 149.11956787109375 4701.19189453125 157.46560668945312 8951.0439453125 164.0664825439453 5138.99267578125 166.2307586669922 7154.97314453125 183.10276794433594 125692.890625 192.36138916015625 8062.236328125 198.44818115234375 9830.1982421875 199.2067413330078 11747.9150390625 200.5585174560547 8785.45703125 200.57839965820312 7944.72412109375 200.59739685058594 14270.2412109375 200.63552856445312 10550.1494140625 200.66075134277344 11270.435546875 200.6817169189453 5813.2890625 200.7283172607422 12426.3203125 200.8076629638672 7914.55078125 200.81356811523438 7664.4853515625 200.895263671875 6950.6904296875 205.18402099609375 6047.73388671875 205.225341796875 9279.7314453125 214.3260040283203 5281.36083984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677952 PEPMASS=403.233978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677952 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677952 SCANS=911 102.72529602050781 7326.19677734375 116.06458282470703 5766.09423828125 116.81875610351562 5273.2470703125 119.47925567626953 5210.61962890625 131.2721710205078 6908.9072265625 134.03268432617188 5258.65576171875 134.27294921875 7654.0234375 134.28440856933594 9202.8076171875 134.30406188964844 12330.59375 134.3499298095703 7495.01318359375 134.36050415039062 11760.9755859375 134.42100524902344 5111.48046875 137.38148498535156 6530.36328125 139.11343383789062 10351.89453125 155.71009826660156 5672.1708984375 157.46632385253906 7802.04248046875 166.2229461669922 4751.97216796875 192.36029052734375 7233.0693359375 198.4438934326172 8897.84765625 199.20875549316406 6944.12255859375 200.57022094726562 11050.7783203125 200.5959930419922 10527.7158203125 200.6138916015625 9083.2470703125 200.64236450195312 5637.35009765625 200.6761016845703 13258.826171875 200.69834899902344 7472.58935546875 200.7408447265625 8880.517578125 200.78514099121094 4874.87060546875 200.8196258544922 10639.9033203125 200.84959411621094 6181.78857421875 200.89488220214844 6029.39501953125 201.11306762695312 261595.15625 205.21568298339844 5904.771484375 216.5408477783203 5284.2587890625 231.64100646972656 6766.25732421875 259.7329406738281 7767.46630859375 260.89013671875 5029.33203125 271.259033203125 16184.419921875 280.53564453125 5522.7431640625 281.0682067871094 6117.4873046875 283.86181640625 15506.349609375 331.5472412109375 6122.32861328125 331.6729736328125 6567.8388671875 331.7260437011719 7064.84423828125 331.86553955078125 6299.2490234375 334.0848388671875 6300.4951171875 339.2427673339844 13003.0927734375 340.9291076660156 29158.73828125 341.1438903808594 7537.53515625 346.6191711425781 5923.6787109375 354.300048828125 16153.3291015625 410.8996276855469 7929.55859375 END IONS BEGIN IONS TITLE=CCMSLIB00006677953 PEPMASS=425.215973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677953 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677953 SCANS=912 127.11677551269531 5410.24072265625 131.2713623046875 7964.90234375 134.24398803710938 8605.9814453125 134.2564239501953 7335.8291015625 134.2670135498047 7047.83203125 134.28823852539062 13022.0693359375 134.32041931152344 7284.849609375 134.3301544189453 6081.52197265625 134.3455047607422 6715.6083984375 134.3573760986328 6837.97021484375 134.3934783935547 7584.1728515625 134.40530395507812 5724.91259765625 148.60951232910156 5671.04443359375 157.46788024902344 6536.2744140625 163.9391632080078 4969.64111328125 166.23423767089844 7213.20751953125 173.60806274414062 8398.798828125 192.3607177734375 7497.8828125 195.10057067871094 6190.49169921875 198.44464111328125 7463.58349609375 199.20663452148438 12397.1943359375 200.52857971191406 4549.9443359375 200.55166625976562 8317.2236328125 200.59194946289062 10212.0703125 200.6441192626953 11111.501953125 200.70712280273438 9503.720703125 200.7882843017578 12939.419921875 200.8686065673828 6114.9287109375 205.2285614013672 7139.388671875 212.4019775390625 6400.8125 217.6650390625 4651.859375 222.90818786621094 8333.828125 222.91720581054688 7453.3984375 222.92684936523438 6190.1572265625 222.9382781982422 8608.51953125 222.9678192138672 9197.13671875 222.9777374267578 9361.5966796875 222.99920654296875 18177.72265625 223.02896118164062 23049.076171875 223.0375213623047 17537.6796875 223.04852294921875 20917.76171875 223.0577392578125 17393.52734375 223.0950164794922 3647002.0 223.12945556640625 14718.0888671875 223.1394805908203 22815.05859375 223.14817810058594 17829.16796875 223.15870666503906 16166.4580078125 223.16934204101562 17249.462890625 223.17897033691406 14078.01953125 223.1895751953125 13825.2421875 223.198486328125 10115.158203125 223.2097930908203 12009.27734375 223.21932983398438 9340.83984375 223.2285614013672 7194.515625 223.24049377441406 10516.8505859375 223.24835205078125 6447.169921875 241.09210205078125 18242.951171875 259.7424011230469 9413.3759765625 261.7109069824219 4742.3505859375 271.25946044921875 11871.41796875 273.6077880859375 8431.794921875 274.6427917480469 5094.99755859375 277.4312744140625 6975.51513671875 279.6914367675781 6902.9150390625 283.8634338378906 12609.59375 331.8039855957031 7278.5126953125 331.99151611328125 5826.66650390625 339.2563171386719 16303.716796875 340.9324951171875 33947.1015625 354.29949951171875 15720.9345703125 400.5553894042969 5219.44140625 407.1925354003906 159610.25 408.19647216796875 12604.37890625 419.5831604003906 4869.5087890625 END IONS BEGIN IONS TITLE=CCMSLIB00006677954 PEPMASS=201.113083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677954 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677954 SCANS=917 56.194732666015625 6718.11279296875 56.196651458740234 4627.94775390625 56.19905090332031 4235.861328125 56.20182800292969 11002.314453125 56.204586029052734 17312.646484375 56.207855224609375 19086.625 56.21444320678711 27677.7734375 56.21660232543945 25931.0546875 56.219661712646484 24713.771484375 56.224185943603516 17991.619140625 56.227325439453125 26918.892578125 56.23125076293945 19716.591796875 56.23429489135742 12330.921875 56.238460540771484 10596.685546875 56.24117660522461 20621.123046875 56.24799728393555 21090.76953125 56.250972747802734 18288.23828125 56.256561279296875 14559.31640625 56.260162353515625 9509.0732421875 56.26325988769531 16132.1318359375 56.269100189208984 21071.775390625 56.27420425415039 8985.927734375 56.2772331237793 11806.7744140625 56.28163528442383 16333.7275390625 56.28514862060547 9981.5810546875 56.28945541381836 11123.6875 56.29381561279297 8578.458984375 56.29838562011719 10561.1455078125 56.30177688598633 8395.2119140625 56.305973052978516 6528.68408203125 56.31396484375 10470.029296875 56.31897735595703 6094.45947265625 59.018836975097656 6357.8076171875 60.630802154541016 4263.8388671875 63.096553802490234 4281.638671875 67.90908813476562 4147.09130859375 67.94066619873047 5321.4521484375 70.30661010742188 5130.400390625 70.51423645019531 4894.013671875 72.18504333496094 5501.833984375 72.18916320800781 10255.220703125 72.19215393066406 11239.3564453125 72.196533203125 7111.984375 72.20264434814453 19688.830078125 72.20663452148438 19184.794921875 72.21127319335938 12514.8271484375 72.2134780883789 11614.0283203125 72.22004699707031 23388.435546875 72.22410583496094 8752.625 72.22817993164062 7428.4091796875 72.2395248413086 10884.291015625 72.24678802490234 15718.4892578125 72.25607299804688 6332.375 72.26080322265625 14025.2734375 72.26480865478516 7927.9765625 72.27967834472656 17810.640625 72.2911148071289 7648.01025390625 72.29741668701172 10095.2294921875 72.31599426269531 10571.5966796875 84.65804290771484 5219.04296875 85.22466278076172 9568.998046875 85.23167419433594 16630.728515625 90.22066497802734 4973.451171875 93.01844787597656 5144.39697265625 96.10541534423828 7605.00390625 96.11996459960938 9473.9404296875 96.12581634521484 7538.521484375 96.13360595703125 15009.3955078125 96.14060974121094 9883.298828125 96.14693450927734 12597.376953125 96.15991973876953 9052.1689453125 96.1755142211914 7777.51611328125 96.18778991699219 12618.27734375 96.20208740234375 6786.0966796875 96.22417449951172 6676.69970703125 96.2385482788086 11628.974609375 96.26029968261719 6543.7470703125 96.26690673828125 6769.47412109375 96.2936782836914 5792.4296875 96.31631469726562 6520.45458984375 103.68669128417969 4891.47998046875 134.2447509765625 8408.6884765625 134.25804138183594 9043.697265625 134.2696533203125 11222.8671875 134.28115844726562 8041.32177734375 134.28907775878906 7611.83642578125 134.3165740966797 13693.83984375 134.32566833496094 4205.27197265625 134.34820556640625 8335.896484375 134.37574768066406 10936.5224609375 136.3874969482422 4843.98681640625 139.11289978027344 375745.875 156.80804443359375 4774.84130859375 157.64846801757812 6444.93408203125 172.46224975585938 5040.4365234375 183.10260009765625 74613.265625 189.1552276611328 4909.74658203125 192.58389282226562 6598.97509765625 198.44198608398438 7719.17138671875 199.20677185058594 11836.9365234375 200.5567169189453 11105.060546875 200.59170532226562 11242.5126953125 200.63723754882812 15285.236328125 200.6988983154297 6582.01806640625 200.73194885253906 10421.564453125 200.7513885498047 8844.9189453125 200.78427124023438 6034.68994140625 200.81527709960938 6954.123046875 205.23768615722656 9412.5439453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677955 PEPMASS=403.23407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677955 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677955 SCANS=897 102.28362274169922 5202.8330078125 102.74359130859375 4866.8115234375 102.8425064086914 5939.26123046875 104.46878814697266 5163.7685546875 105.32034301757812 4843.533203125 117.42382049560547 5246.30615234375 117.92567443847656 5295.69287109375 131.42164611816406 7204.4638671875 134.22802734375 13851.091796875 134.27484130859375 11210.7880859375 134.2911834716797 6025.85498046875 134.34022521972656 10433.248046875 134.3850555419922 9012.4775390625 137.3826904296875 5584.47314453125 139.10784912109375 17978.267578125 145.52835083007812 4477.71875 148.1715850830078 4687.60595703125 155.42237854003906 5673.30712890625 163.1741180419922 4643.09326171875 166.2343292236328 7226.52734375 168.21206665039062 4691.28564453125 171.88865661621094 5037.25390625 172.2299346923828 4697.25927734375 174.01051330566406 5185.099609375 189.02737426757812 4658.8251953125 192.58084106445312 5951.927734375 198.44102478027344 9593.8251953125 199.20533752441406 10770.078125 200.49290466308594 13066.9677734375 200.5109100341797 8693.0771484375 200.5771942138672 14490.240234375 200.6091766357422 5142.07861328125 200.6394500732422 7359.8134765625 200.6575164794922 7644.5556640625 200.67750549316406 11976.375 200.69744873046875 8974.3603515625 200.7239990234375 6169.87451171875 200.75880432128906 9638.1123046875 200.7803955078125 8043.4814453125 201.11306762695312 254181.359375 201.5049285888672 5319.7109375 205.22959899902344 7796.95751953125 240.55955505371094 5805.01123046875 242.44808959960938 5781.76123046875 249.8423309326172 5553.36083984375 249.90390014648438 5342.47412109375 259.742431640625 10956.2060546875 271.5714416503906 18241.853515625 280.6478576660156 7230.60888671875 280.8176574707031 5934.8642578125 283.63433837890625 5858.95751953125 283.86224365234375 17155.5234375 331.5500183105469 8490.8330078125 331.5842590332031 5022.6689453125 339.2571716308594 14441.56640625 340.90594482421875 9371.244140625 340.95269775390625 32122.142578125 340.9919738769531 9318.03515625 341.0506591796875 8061.0498046875 349.0052185058594 6747.70849609375 354.7073974609375 14115.94140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677956 PEPMASS=425.216125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677956 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677956 SCANS=899 115.43987274169922 6461.04736328125 117.17081451416016 4424.181640625 122.03492736816406 4825.91162109375 131.42379760742188 8872.9912109375 134.24917602539062 12143.5751953125 134.29476928710938 13482.03125 134.3347625732422 7992.39892578125 134.34783935546875 10085.490234375 134.3919219970703 10086.0009765625 134.40374755859375 6558.81787109375 137.08372497558594 5616.87744140625 137.38223266601562 6281.59814453125 151.26425170898438 4874.5390625 173.8099822998047 6399.5517578125 190.90707397460938 6350.931640625 192.58450317382812 8256.673828125 195.0983123779297 9456.787109375 198.4363555908203 6632.08740234375 199.2045135498047 11431.2998046875 200.51609802246094 12087.3056640625 200.5337371826172 12424.666015625 200.60311889648438 14654.8271484375 200.65292358398438 5457.1611328125 200.67288208007812 5504.3095703125 200.7062530517578 14719.6171875 200.72650146484375 6362.1357421875 200.7548828125 6497.73486328125 200.7872772216797 8249.2451171875 200.87013244628906 5580.5908203125 205.22674560546875 6647.39404296875 222.94801330566406 7636.4326171875 222.95712280273438 6641.5185546875 222.97866821289062 10741.66015625 222.9856719970703 7725.34765625 222.99853515625 13307.1240234375 223.008544921875 13344.2177734375 223.01693725585938 10559.837890625 223.02841186523438 17437.5390625 223.03855895996094 19801.0078125 223.04812622070312 17989.365234375 223.05776977539062 16190.2734375 223.09500122070312 3302307.5 223.12901306152344 11438.13671875 223.13966369628906 23106.6796875 223.1475067138672 15100.556640625 223.15892028808594 15566.564453125 223.16928100585938 15227.6884765625 223.179443359375 14244.044921875 223.1884307861328 10650.4521484375 223.1993408203125 10225.470703125 223.20973205566406 9890.265625 223.2185821533203 7125.17431640625 223.24063110351562 10775.615234375 236.61781311035156 4980.14404296875 240.56163024902344 6657.19384765625 241.09417724609375 14660.36328125 259.7397766113281 15794.4580078125 271.5735168457031 16088.6279296875 278.0648498535156 5385.7255859375 278.2828369140625 4990.20458984375 280.1230163574219 5469.673828125 280.25201416015625 5847.0302734375 280.4867858886719 4517.4013671875 280.5020446777344 4915.630859375 280.8407897949219 5218.1484375 281.1047668457031 5429.056640625 281.123779296875 5208.5224609375 283.86334228515625 14777.349609375 330.63824462890625 5606.1943359375 331.4670104980469 6149.80859375 331.5900573730469 5828.4306640625 331.6293029785156 5573.53125 331.8045349121094 8144.23193359375 339.25079345703125 13450.306640625 340.9658203125 35069.43359375 354.7082214355469 14590.9814453125 384.6683044433594 6303.52880859375 407.19244384765625 140426.9375 411.3805847167969 9409.115234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677957 PEPMASS=201.113098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677957 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677957 SCANS=905 56.21559524536133 7737.19384765625 56.219181060791016 8672.41796875 56.22749328613281 25322.302734375 56.23128128051758 17308.97265625 56.23604202270508 14042.4140625 56.23944091796875 33558.9765625 56.24331283569336 25682.529296875 56.246978759765625 26154.4375 56.24920654296875 19823.5859375 56.25221633911133 18551.39453125 56.25524139404297 22786.904296875 56.259071350097656 7912.294921875 56.26337432861328 16785.046875 56.266292572021484 10485.53515625 56.2685432434082 17467.57421875 56.271453857421875 24065.515625 56.276451110839844 13366.71875 56.2791633605957 10029.1923828125 56.283878326416016 13709.1044921875 56.29050064086914 15923.8466796875 56.293846130371094 13274.2578125 56.29833984375 8966.9296875 56.302738189697266 14216.564453125 56.30602264404297 12539.64453125 56.31106185913086 6222.3330078125 56.314762115478516 14676.0322265625 56.31807327270508 11275.4462890625 56.3272819519043 8075.56640625 56.330448150634766 7566.30078125 56.339813232421875 5757.822265625 56.342994689941406 5331.7490234375 58.2748908996582 4673.52978515625 59.47665023803711 4690.70556640625 60.304134368896484 4584.92626953125 60.854129791259766 4578.22412109375 62.43195343017578 4912.19921875 62.660987854003906 4925.68603515625 67.89192962646484 4438.8232421875 69.30668640136719 4560.94287109375 72.20167541503906 5090.67626953125 72.21682739257812 13090.9775390625 72.22382354736328 8370.70703125 72.23226165771484 14346.1083984375 72.23595428466797 18893.01953125 72.24642944335938 15568.5517578125 72.25179290771484 11848.95703125 72.25646209716797 11117.25390625 72.26683807373047 15021.080078125 72.27438354492188 13144.9677734375 72.2795639038086 11572.9443359375 72.28276062011719 7928.72265625 72.28936767578125 11639.9140625 72.29756164550781 7573.89990234375 72.30343627929688 5724.26611328125 72.30693817138672 13598.6083984375 72.31995391845703 4707.85888671875 72.32452392578125 11941.3603515625 72.3423843383789 9687.671875 72.36116790771484 5781.16357421875 73.3232421875 5234.2060546875 78.05058288574219 4792.64111328125 78.08685302734375 4639.4296875 81.24063873291016 4830.099609375 81.89818572998047 4929.078125 84.84471130371094 6097.56591796875 85.19788360595703 4735.458984375 85.225341796875 5594.908203125 85.23059844970703 5494.0791015625 85.2369384765625 16754.26953125 85.2452392578125 6515.5263671875 85.26407623291016 4424.62646484375 90.68989562988281 5146.0009765625 96.16558074951172 12257.2333984375 96.1734390258789 11272.90234375 96.18316650390625 13503.896484375 96.1916275024414 7759.97607421875 96.2017822265625 7625.7333984375 96.21228790283203 8830.3046875 96.22378540039062 10865.8349609375 96.23497772216797 5072.63671875 96.23771667480469 5351.19580078125 96.24821472167969 9489.0224609375 96.26847076416016 5734.21435546875 96.27510833740234 8312.474609375 96.29721069335938 6548.79150390625 96.3031005859375 8975.75 125.44353485107422 5097.984375 134.31590270996094 13060.4306640625 134.34487915039062 6476.24462890625 134.36190795898438 7659.75048828125 134.37863159179688 9882.9599609375 134.40235900878906 7072.6650390625 134.4263916015625 7985.43994140625 139.1129150390625 579988.3125 151.28952026367188 4362.64208984375 157.64840698242188 8821.205078125 166.23097229003906 8183.48388671875 183.102783203125 134174.15625 192.58526611328125 7407.14013671875 198.43661499023438 6874.3994140625 199.19993591308594 12030.421875 200.62661743164062 13298.1103515625 200.6926727294922 5124.4423828125 200.70745849609375 11812.8408203125 200.73875427246094 8698.3857421875 200.7792205810547 10423.3740234375 200.808837890625 7302.896484375 200.82827758789062 8726.8623046875 200.86065673828125 8299.34765625 200.91067504882812 6443.568359375 200.9738006591797 5797.615234375 201.1293487548828 5024.154296875 205.2222900390625 10062.2216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677958 PEPMASS=403.233734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677958 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677958 SCANS=890 100.19961547851562 5275.4130859375 102.3544921875 4548.1181640625 113.58604431152344 4840.12353515625 131.40870666503906 6266.60986328125 134.3306121826172 6315.37744140625 134.34974670410156 11385.931640625 134.36239624023438 9340.5712890625 134.3952178955078 8987.29296875 134.4332275390625 11031.177734375 134.45382690429688 6692.576171875 134.47802734375 8909.2685546875 139.10906982421875 14154.654296875 148.9976043701172 5396.7998046875 156.55284118652344 4875.02197265625 161.88778686523438 4697.41845703125 166.2198486328125 8096.7236328125 185.71853637695312 5665.3984375 188.39871215820312 4918.7392578125 192.56576538085938 9951.1669921875 198.43972778320312 9944.7353515625 199.1988067626953 9435.9462890625 200.6610565185547 8791.650390625 200.68051147460938 13501.5302734375 200.71475219726562 10077.083984375 200.75991821289062 14179.5244140625 200.81932067871094 9807.99609375 200.8289031982422 9504.373046875 200.84878540039062 7180.23876953125 200.86888122558594 8230.34375 200.88394165039062 4526.5068359375 200.91323852539062 8491.9384765625 201.11297607421875 212140.53125 205.20953369140625 7575.08447265625 222.8470001220703 5212.5908203125 242.29104614257812 5764.791015625 249.82493591308594 5859.52734375 259.7187805175781 9187.619140625 271.5465393066406 15868.6630859375 271.6690979003906 5935.58935546875 273.6097412109375 8819.1640625 278.9632263183594 7068.23388671875 279.2823486328125 5250.0361328125 281.6767883300781 6577.6787109375 283.86212158203125 14685.853515625 297.89898681640625 5877.2724609375 331.974609375 6401.7236328125 339.22564697265625 14479.18359375 340.9359130859375 25611.162109375 340.9865417480469 11964.9267578125 354.6724853515625 14990.796875 360.8125305175781 5496.6962890625 384.65350341796875 4800.1318359375 411.34002685546875 6735.986328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677959 PEPMASS=425.216156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677959 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677959 SCANS=888 113.0159683227539 5026.6474609375 134.30911254882812 8813.9013671875 134.326904296875 9416.2568359375 134.34580993652344 7833.38525390625 134.3566436767578 6519.85302734375 134.3737335205078 10199.70703125 134.41119384765625 6013.6279296875 134.43865966796875 7958.716796875 134.46713256835938 6349.86572265625 134.48361206054688 6134.7841796875 139.1071014404297 7351.59814453125 154.6403350830078 5230.73583984375 157.6425018310547 7105.15771484375 166.22848510742188 6603.658203125 168.2320556640625 5508.2734375 192.5770263671875 10221.427734375 198.43914794921875 8792.0166015625 199.2015380859375 13837.1064453125 200.63040161132812 13354.203125 200.64341735839844 13025.455078125 200.71005249023438 10750.5224609375 200.72560119628906 13194.2705078125 200.75807189941406 6214.9697265625 200.76722717285156 5733.9580078125 200.818603515625 12465.1767578125 200.84841918945312 6910.494140625 200.9042510986328 6805.44677734375 200.93182373046875 6761.85546875 200.98904418945312 6897.8037109375 201.01541137695312 5517.1943359375 201.11045837402344 11699.1806640625 205.22056579589844 7904.126953125 222.9487762451172 9590.5908203125 222.9786376953125 10773.078125 222.98716735839844 10041.12109375 222.99827575683594 12742.4833984375 223.0076446533203 11910.4306640625 223.0187225341797 17135.685546875 223.02816772460938 15371.8505859375 223.03756713867188 15148.580078125 223.048828125 22575.2734375 223.0581817626953 18305.4296875 223.09506225585938 3439050.75 223.13917541503906 20062.2578125 223.14907836914062 19639.65625 223.15921020507812 17116.0 223.1673126220703 11667.771484375 223.17950439453125 14713.9189453125 223.18927001953125 12733.8046875 223.1996612548828 11297.0615234375 223.20851135253906 8719.697265625 223.2196044921875 9148.462890625 223.2291717529297 7711.18115234375 223.24038696289062 10381.53125 241.092529296875 18690.521484375 249.89306640625 5081.798828125 253.67845153808594 5002.70947265625 259.7290344238281 8361.244140625 271.5653381347656 15853.8134765625 273.6076965332031 7442.69140625 277.66668701171875 4792.82958984375 279.4501037597656 5376.45556640625 279.6280822753906 5356.46337890625 283.8631286621094 10985.826171875 289.2959289550781 6235.1005859375 299.6267395019531 5309.287109375 331.6320495605469 6064.31201171875 331.76947021484375 5478.896484375 331.8081970214844 5783.484375 339.2386779785156 10063.8076171875 339.3305969238281 5420.32373046875 340.94091796875 31152.119140625 341.0431823730469 6622.8212890625 354.6950378417969 16954.376953125 407.1927795410156 147290.828125 422.1185607910156 5956.341796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677960 PEPMASS=201.113373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677960 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677960 SCANS=946 56.02418518066406 13620.4375 56.02676773071289 10872.677734375 56.038063049316406 28415.017578125 56.04292297363281 17208.08203125 56.04692077636719 9087.1884765625 56.0496940612793 36001.87890625 56.052059173583984 17017.51953125 56.05463790893555 20579.37890625 56.05925369262695 25815.49609375 56.06405258178711 16432.9140625 56.067020416259766 8450.0888671875 56.07225799560547 12715.705078125 56.07674026489258 20707.208984375 56.07892608642578 24620.51953125 56.08375930786133 10489.078125 56.0860595703125 10976.7509765625 56.08876419067383 10676.3935546875 56.0912971496582 9247.6064453125 56.095760345458984 11659.6181640625 56.098941802978516 20101.12109375 56.10786819458008 14495.7109375 56.11109924316406 15752.8271484375 56.11461639404297 8185.85888671875 56.11717987060547 8235.4990234375 56.12017059326172 11808.6982421875 56.12311553955078 10647.841796875 56.12683868408203 9301.388671875 56.12903594970703 5325.05517578125 56.132259368896484 6959.13427734375 56.13519287109375 8193.6943359375 56.13934326171875 5595.89599609375 56.141029357910156 6578.89013671875 56.14405059814453 6655.20068359375 56.14826583862305 7547.47705078125 57.03501892089844 18012.775390625 67.83828735351562 4521.0341796875 71.95571899414062 7119.08544921875 71.970458984375 11293.9248046875 71.97532653808594 12681.3369140625 71.98478698730469 10033.580078125 71.98919677734375 17598.99609375 71.99268341064453 24729.341796875 71.9991226196289 11724.5830078125 72.00296020507812 17995.181640625 72.01910400390625 6263.2646484375 72.02220153808594 10397.5380859375 72.02801513671875 18822.716796875 72.03190612792969 8217.2353515625 72.04190063476562 9144.0 72.0459976196289 10131.9169921875 72.06080627441406 12081.4072265625 72.06643676757812 7998.1611328125 72.07688903808594 10707.69921875 72.08375549316406 5882.4853515625 72.09566497802734 7864.2587890625 72.10220336914062 5971.65576171875 85.16532897949219 11900.6572265625 86.9290542602539 5262.57421875 88.29989624023438 4679.0615234375 95.8140869140625 5695.1845703125 95.83612823486328 4952.806640625 95.84329223632812 17647.080078125 95.85318756103516 11876.423828125 95.88027954101562 9949.1044921875 95.89725494384766 18064.607421875 95.91835021972656 7257.31298828125 95.92578887939453 4967.8388671875 95.94630432128906 10683.0029296875 95.97335052490234 8877.525390625 95.99955749511719 7819.59912109375 96.76714324951172 4578.2041015625 111.08193969726562 70708.1171875 121.67829895019531 5761.80078125 123.6441421508789 4806.49560546875 131.2197265625 5424.57763671875 133.85069274902344 8307.9677734375 133.86077880859375 14208.09375 133.90719604492188 12025.076171875 133.91448974609375 8784.6904296875 133.94363403320312 5980.38623046875 133.9788055419922 6519.494140625 135.45326232910156 5584.37890625 138.63694763183594 16308.1923828125 138.6438446044922 6670.73193359375 138.7068634033203 4456.62451171875 138.71023559570312 4846.1259765625 138.73133850097656 5509.6748046875 138.73471069335938 6108.7666015625 138.74392700195312 6075.50732421875 138.75094604492188 4784.69580078125 138.75950622558594 6449.54345703125 138.76828002929688 4996.68896484375 138.77442932128906 7774.021484375 138.7836151123047 6828.49560546875 138.78945922851562 6124.984375 138.79481506347656 5460.69921875 138.80418395996094 7535.94580078125 138.8107147216797 5497.6640625 138.81460571289062 6208.03759765625 138.8233642578125 6231.1396484375 138.8289337158203 8707.671875 138.83779907226562 10042.572265625 138.8438262939453 10249.4111328125 138.85348510742188 9380.9306640625 138.8625946044922 10073.7841796875 138.86912536621094 8195.013671875 138.87391662597656 8157.43896484375 138.8818359375 8240.171875 138.88829040527344 12772.5078125 138.89724731445312 10723.814453125 138.90890502929688 11081.1162109375 138.91323852539062 12651.9482421875 138.92176818847656 11129.7451171875 138.92800903320312 15328.5888671875 138.9365997314453 11933.8994140625 138.94261169433594 15825.013671875 138.9512176513672 11463.6376953125 138.95701599121094 16803.41796875 138.9630126953125 16654.275390625 138.97169494628906 19935.701171875 138.9779815673828 16013.158203125 138.98660278320312 19311.9296875 138.99285888671875 18462.013671875 138.9977569580078 18745.43359375 139.0071563720703 22883.1484375 139.013671875 20521.697265625 139.0182342529297 21425.267578125 139.02716064453125 25861.2421875 139.0365753173828 34658.7734375 139.0426025390625 31313.8515625 139.05226135253906 36324.38671875 139.05738830566406 39638.8046875 139.0629119873047 40268.015625 139.07159423828125 57435.765625 139.07778930664062 56546.2578125 139.08331298828125 61726.359375 139.0877227783203 69972.4296875 139.0916290283203 75075.015625 139.11312866210938 14052089.0 139.1322784423828 70440.2578125 139.13734436035156 67762.8046875 139.14051818847656 66528.0859375 139.14588928222656 62981.2578125 139.15093994140625 55079.8359375 139.15956115722656 48240.2265625 139.16551208496094 44657.32421875 139.17115783691406 36099.25 139.18031311035156 38667.25 139.18614196777344 30387.15625 139.19424438476562 27802.3203125 139.1977996826172 26212.306640625 139.20521545410156 25928.646484375 139.2149658203125 22089.314453125 139.22064208984375 20440.3671875 139.22560119628906 19722.01171875 139.23524475097656 19450.0078125 139.24464416503906 18929.947265625 139.25051879882812 15721.1279296875 139.25958251953125 19673.576171875 139.26589965820312 12933.5693359375 139.2729949951172 12267.0908203125 139.27993774414062 18364.921875 139.2888641357422 14721.564453125 139.29515075683594 13224.46875 139.30470275878906 11522.7333984375 139.3101043701172 11714.7265625 139.31521606445312 9728.0927734375 139.32142639160156 9052.052734375 139.32948303222656 12452.205078125 139.33901977539062 10075.958984375 139.34486389160156 8921.8955078125 139.35406494140625 11174.55859375 139.36085510253906 6825.95947265625 139.36856079101562 8626.6982421875 139.3749542236328 7629.10693359375 139.37962341308594 8300.736328125 139.38877868652344 9218.9970703125 139.39547729492188 6051.15478515625 139.4041290283203 8323.1513671875 139.4139862060547 7385.50830078125 139.4195556640625 6232.8720703125 139.43499755859375 5363.7431640625 139.4442138671875 6120.19775390625 139.449951171875 4931.58544921875 139.45809936523438 4984.02392578125 139.46408081054688 6786.49853515625 139.48365783691406 4597.7822265625 139.48907470703125 4859.36181640625 139.5922088623047 13320.404296875 139.6038818359375 4309.7470703125 139.60882568359375 5805.791015625 139.6674346923828 4993.9833984375 139.67327880859375 5233.826171875 157.12368774414062 46050.296875 166.59519958496094 6812.20556640625 173.53585815429688 6942.49951171875 183.00360107421875 6340.6416015625 183.0107421875 6030.8681640625 183.01739501953125 9338.8271484375 183.0332489013672 8258.2607421875 183.04005432128906 11593.544921875 183.0548095703125 17509.28515625 183.06353759765625 10998.560546875 183.07041931152344 12981.5283203125 183.07720947265625 12940.6953125 183.10299682617188 2526698.25 183.13027954101562 14160.6953125 183.13787841796875 13282.7744140625 183.14572143554688 11339.7470703125 183.1522979736328 14251.7138671875 183.17478942871094 9271.3994140625 183.2045440673828 8805.9228515625 185.31802368164062 4596.49560546875 191.08102416992188 7569.26611328125 191.1043701171875 8371.7177734375 191.11537170410156 7923.62109375 191.12669372558594 7439.0107421875 192.2864990234375 8420.0400390625 198.67237854003906 9509.486328125 199.45277404785156 13011.55859375 199.9420928955078 17855.7734375 200.02581787109375 20047.013671875 200.1005859375 8223.0576171875 200.12033081054688 9498.3935546875 200.2059326171875 6184.6728515625 200.21929931640625 6048.5224609375 201.1134033203125 1065662.125 201.1325225830078 6032.1494140625 205.6729278564453 6729.86376953125 213.77674865722656 5468.11279296875 END IONS BEGIN IONS TITLE=CCMSLIB00006677961 PEPMASS=403.234314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677961 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677961 SCANS=951 102.70010375976562 5538.98193359375 113.285400390625 4891.79541015625 133.83023071289062 6162.02490234375 133.84437561035156 6008.80615234375 133.85653686523438 5190.4755859375 133.87428283691406 13242.6396484375 133.88299560546875 6679.576171875 133.93002319335938 12081.7626953125 133.96926879882812 6824.689453125 133.9862060546875 6046.16796875 134.0276336669922 6621.6435546875 139.11331176757812 25746.953125 140.11167907714844 4961.53515625 168.7577667236328 4890.1884765625 189.8853759765625 5509.005859375 191.07484436035156 10431.1591796875 191.108154296875 18932.53515625 191.11647033691406 18388.548828125 191.13134765625 14777.982421875 192.31674194335938 7379.8359375 196.6378631591797 5540.08203125 199.45065307617188 11656.8369140625 199.91281127929688 6553.7333984375 199.93508911132812 7449.783203125 199.971435546875 12368.259765625 199.9932861328125 8857.009765625 200.03224182128906 10846.4599609375 200.05218505859375 11046.7431640625 200.07041931152344 5943.34375 200.1019287109375 10163.048828125 200.1248779296875 6204.58447265625 200.16517639160156 11234.23828125 200.18368530273438 7109.216796875 200.2466278076172 6156.26904296875 201.1131134033203 481814.09375 201.1841278076172 5258.2998046875 202.11669921875 4845.7958984375 205.6529998779297 4777.0908203125 205.68658447265625 7618.431640625 219.4927978515625 4748.1123046875 230.5900421142578 6627.91845703125 240.57766723632812 4732.15625 241.28834533691406 5661.63818359375 260.32220458984375 8125.58154296875 261.70513916015625 5519.6728515625 271.1969909667969 15874.1630859375 278.7748107910156 5559.70849609375 280.04852294921875 6607.85009765625 280.4425048828125 5803.71923828125 280.6745300292969 5545.884765625 282.4776611328125 5321.54833984375 283.86407470703125 17856.490234375 306.0672912597656 5678.95068359375 318.2591247558594 5298.62841796875 328.1917419433594 5201.0146484375 330.65362548828125 10523.4990234375 330.71051025390625 8461.5615234375 330.798095703125 7964.50390625 340.00860595703125 15968.212890625 340.6163635253906 6896.01025390625 340.6903991699219 7386.7919921875 340.7209777832031 31367.36328125 354.21484375 17958.759765625 390.0626525878906 5220.68603515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677962 PEPMASS=425.216217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677962 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677962 SCANS=955 125.25349426269531 5069.2373046875 127.30351257324219 4748.3251953125 131.24160766601562 6921.94482421875 133.8557891845703 6930.65087890625 133.8688201904297 14682.37109375 133.9136962890625 6917.4267578125 133.9296112060547 7969.87060546875 133.95518493652344 9851.58984375 133.96536254882812 6057.50439453125 134.01361083984375 6234.955078125 134.03564453125 5788.978515625 161.78846740722656 4975.2568359375 166.6095733642578 8045.9345703125 191.0823974609375 16968.04296875 191.0985870361328 21154.45703125 191.11338806152344 22246.16015625 191.1392059326172 16254.7119140625 192.31814575195312 8659.072265625 192.32774353027344 7840.3212890625 198.67257690429688 7811.45703125 199.45069885253906 10829.2099609375 199.92442321777344 5916.50048828125 199.96151733398438 12095.5595703125 199.97264099121094 12213.75 200.0229949951172 7281.7236328125 200.0409698486328 13634.5546875 200.11032104492188 9222.880859375 200.1385498046875 9208.9970703125 200.16171264648438 8358.7978515625 200.1922149658203 6585.65234375 200.2224884033203 9495.365234375 200.2447052001953 8464.193359375 204.10711669921875 5165.86328125 205.5349884033203 5857.326171875 205.69241333007812 10895.9013671875 208.28407287597656 5191.822265625 222.97882080078125 7560.86279296875 222.99856567382812 8429.982421875 223.00830078125 8642.705078125 223.01776123046875 9012.9814453125 223.0286865234375 11720.4111328125 223.0389862060547 12302.474609375 223.09515380859375 2406958.0 223.12973022460938 9295.9921875 223.1397247314453 15049.8310546875 223.15977478027344 13598.076171875 223.1681671142578 8997.6103515625 223.17799377441406 7034.29833984375 223.18975830078125 8645.44921875 223.1992950439453 6194.34521484375 237.8216094970703 5670.1328125 241.0934295654297 10778.74609375 241.56573486328125 5674.89208984375 260.328857421875 12192.681640625 271.1981506347656 15308.5615234375 273.6150817871094 7668.76025390625 279.84747314453125 7343.40185546875 279.994140625 5810.375 283.86322021484375 14609.404296875 340.0218200683594 13197.2236328125 340.57318115234375 7060.82373046875 340.6939392089844 34456.94921875 340.80230712890625 6507.64892578125 347.8065185546875 6031.1875 354.2214660644531 13896.193359375 387.927001953125 4908.5517578125 407.1927795410156 86898.2109375 408.1957702636719 7353.2958984375 432.40313720703125 5411.97314453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677963 PEPMASS=201.113312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677963 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677963 SCANS=963 55.99007034301758 8554.650390625 55.99253845214844 10888.7666015625 55.998477935791016 11535.1845703125 55.99917984008789 11225.7265625 56.00290298461914 23917.861328125 56.00969314575195 13465.912109375 56.015220642089844 43607.984375 56.02137756347656 21959.328125 56.02400207519531 14103.1591796875 56.027164459228516 16756.08984375 56.0296745300293 18849.400390625 56.03248977661133 13029.470703125 56.035579681396484 11230.6025390625 56.04019546508789 26384.92578125 56.04378128051758 22780.708984375 56.04893493652344 20150.10546875 56.05221176147461 4204.82763671875 56.054962158203125 9858.4716796875 56.05768966674805 14987.7080078125 56.060882568359375 12639.1435546875 56.064674377441406 6753.302734375 56.06757736206055 10006.1357421875 56.07121658325195 15781.70703125 56.0799560546875 13990.6943359375 56.08335494995117 17199.81640625 56.09224319458008 9533.9921875 56.09532165527344 14117.021484375 56.10456085205078 6608.46044921875 56.10790252685547 8681.876953125 56.120635986328125 6735.07421875 56.158390045166016 4313.83544921875 71.92921447753906 12771.33984375 71.94512176513672 22919.345703125 71.95722198486328 14581.60546875 71.96210479736328 10455.2373046875 71.96907043457031 9814.6533203125 71.97510528564453 5684.02099609375 71.9815444946289 18298.021484375 71.99323272705078 11660.5654296875 72.00241088867188 9355.5341796875 72.00627136230469 5883.07421875 72.01215362548828 7231.4423828125 72.01638793945312 5502.94140625 72.0213851928711 9983.830078125 72.0268325805664 9187.533203125 72.03919219970703 7284.70361328125 72.04425811767578 5396.72021484375 72.05708312988281 6741.88232421875 83.58989715576172 4902.00439453125 85.1683349609375 14285.546875 85.18096923828125 7483.76171875 87.0322494506836 5925.14599609375 95.75402069091797 6358.80078125 95.77425384521484 7730.75927734375 95.7817611694336 15780.4443359375 95.7892837524414 7788.12451171875 95.79754638671875 9171.4775390625 95.80908966064453 6116.0205078125 95.83464813232422 14447.697265625 95.85209655761719 7732.435546875 95.8565673828125 5550.66015625 95.86691284179688 8484.6552734375 95.87137603759766 5111.38134765625 95.88343048095703 8813.931640625 95.89672088623047 8140.8623046875 95.9112548828125 8266.1728515625 95.99024963378906 5629.08984375 99.70072937011719 5423.72265625 103.18929290771484 5185.68505859375 129.06509399414062 5247.416015625 131.24139404296875 7987.06884765625 133.76583862304688 10519.5419921875 133.778076171875 10670.90625 133.7920379638672 6436.51806640625 133.8105010986328 10052.125 133.8268585205078 8686.578125 133.83522033691406 8212.0078125 133.85948181152344 5032.71484375 133.87107849121094 8156.99267578125 133.8883056640625 7991.6953125 139.0803680419922 8167.86376953125 139.0865020751953 8065.833984375 139.113037109375 1604649.0 139.13580322265625 8040.62158203125 139.14427185058594 5857.8544921875 139.14999389648438 5518.22607421875 144.4551544189453 6044.03515625 157.92608642578125 4916.2744140625 166.5897216796875 6684.9736328125 169.0766143798828 5077.63134765625 173.5643310546875 6093.35302734375 183.10281372070312 435171.78125 187.34591674804688 5267.74609375 191.11253356933594 7129.74755859375 191.11956787109375 5752.13134765625 192.31570434570312 8177.359375 198.6720733642578 9221.2314453125 199.44764709472656 9737.1923828125 199.79774475097656 7622.88671875 199.81817626953125 14386.720703125 199.89974975585938 11552.490234375 199.9495849609375 5154.9833984375 199.9898223876953 7443.26171875 200.0230712890625 14030.146484375 200.07794189453125 7496.05224609375 200.10504150390625 9057.0703125 200.18629455566406 7587.35546875 205.66293334960938 10012.119140625 214.8275146484375 6224.75537109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677964 PEPMASS=403.234131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677964 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677964 SCANS=952 111.51581573486328 5194.02783203125 124.23204803466797 5532.8876953125 131.2369842529297 7727.0947265625 133.7289581298828 5874.00439453125 133.7396240234375 6194.92041015625 133.77549743652344 9839.228515625 133.79595947265625 8171.08154296875 133.82069396972656 8102.890625 133.84120178222656 13451.3857421875 133.8643341064453 8168.42724609375 133.88919067382812 7721.38720703125 133.9003448486328 7120.49658203125 133.91534423828125 5395.94189453125 133.93792724609375 5062.24951171875 134.03411865234375 5159.41259765625 135.63577270507812 4244.6552734375 137.67784118652344 4830.42822265625 137.68557739257812 4468.3193359375 138.8718719482422 4712.8916015625 139.11380004882812 10598.8876953125 140.34059143066406 4990.9921875 156.48147583007812 5041.86767578125 157.42071533203125 4788.58349609375 166.59521484375 5314.7197265625 183.25843811035156 5147.54345703125 187.44140625 6870.9755859375 188.4936981201172 6140.14013671875 191.07989501953125 12190.599609375 191.0993194580078 19987.80078125 191.11485290527344 21254.69921875 191.12351989746094 19931.201171875 192.31198120117188 7895.79833984375 196.98451232910156 4601.669921875 198.66856384277344 9784.521484375 199.4507598876953 11975.64453125 199.81178283691406 6333.81982421875 199.83056640625 10296.849609375 199.9135284423828 15733.9970703125 199.9331817626953 9874.017578125 199.97682189941406 8692.0029296875 200.00172424316406 10771.5224609375 200.02761840820312 9457.6416015625 200.03807067871094 6736.82421875 200.08950805664062 8236.1640625 200.10862731933594 5574.90673828125 201.1131591796875 484367.40625 205.6696014404297 8210.5986328125 214.27403259277344 5334.04736328125 214.623046875 5486.251953125 236.6277313232422 5594.65673828125 260.3006896972656 8809.8427734375 271.1888427734375 15081.0126953125 281.3268127441406 6034.35107421875 283.8628845214844 17504.697265625 283.9667663574219 4963.38818359375 330.4536437988281 10085.5498046875 330.65765380859375 8088.79443359375 339.98779296875 13374.32421875 340.7142639160156 34442.3046875 354.2086486816406 20024.798828125 370.8608093261719 4743.8662109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677965 PEPMASS=425.216034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677965 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677965 SCANS=955 133.80477905273438 11704.53515625 133.84349060058594 10935.298828125 133.87432861328125 9043.49609375 133.8949737548828 6950.3251953125 133.9166259765625 5233.61767578125 133.95230102539062 7799.916015625 136.84535217285156 5288.90673828125 139.1044464111328 4970.1728515625 143.45130920410156 4921.10302734375 159.4760284423828 5013.03369140625 166.59420776367188 7378.94580078125 179.10311889648438 4920.06298828125 192.28994750976562 7586.4521484375 198.67068481445312 8766.5986328125 199.4470672607422 9787.2216796875 199.8507080078125 10590.51953125 199.94007873535156 17317.2734375 199.98861694335938 15181.779296875 200.01254272460938 5700.32275390625 200.04678344726562 7523.91552734375 200.073486328125 9189.916015625 200.1574249267578 4895.90283203125 200.21133422851562 6289.66552734375 205.67140197753906 9681.6728515625 221.6453094482422 6259.4345703125 222.90817260742188 7466.2568359375 222.91567993164062 5111.83984375 222.92820739746094 8907.0654296875 222.93772888183594 7697.7236328125 222.9464111328125 6545.759765625 222.958740234375 11947.38671875 222.97866821289062 13304.1640625 222.98712158203125 10133.7822265625 222.99832153320312 14359.3349609375 223.00833129882812 14566.478515625 223.01768493652344 14532.8193359375 223.0290985107422 21239.6953125 223.035888671875 16288.7626953125 223.04940795898438 29251.30859375 223.09512329101562 3877757.0 223.13047790527344 22874.466796875 223.14962768554688 25170.326171875 223.15838623046875 17863.0859375 223.1685333251953 15854.5908203125 223.1800994873047 19161.5703125 223.1991424560547 11550.4384765625 223.21014404296875 14360.1064453125 223.21739196777344 8759.0908203125 223.22959899902344 9021.0869140625 223.24005126953125 9679.6123046875 223.24920654296875 7680.3935546875 223.2605743408203 8867.732421875 223.2808074951172 8640.951171875 223.2895965576172 5696.26513671875 226.60626220703125 6070.43115234375 241.0925750732422 20268.345703125 260.3029479980469 13819.6484375 271.1614685058594 10557.73046875 281.0348205566406 6494.7158203125 283.8638916015625 14724.1826171875 285.3125 4945.953125 339.98748779296875 12122.5390625 340.69256591796875 21579.1328125 340.722412109375 23054.904296875 340.7596435546875 12066.6298828125 354.1673278808594 14092.4990234375 407.1930236816406 138272.609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677966 PEPMASS=201.113373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677966 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677966 SCANS=956 54.17308044433594 5471.38623046875 56.035118103027344 8623.6005859375 56.03837585449219 15439.3544921875 56.0403938293457 17765.78125 56.049739837646484 32761.70703125 56.052146911621094 21761.478515625 56.0554084777832 16821.0 56.05633544921875 17002.763671875 56.05912780761719 16914.056640625 56.061920166015625 11909.626953125 56.06533432006836 19277.759765625 56.06819534301758 21457.98046875 56.0709342956543 8886.501953125 56.07541275024414 22248.5546875 56.07754135131836 24592.201171875 56.07843780517578 24351.22265625 56.08171081542969 13615.2392578125 56.0858268737793 9830.990234375 56.09040451049805 20388.603515625 56.09616470336914 6611.69189453125 56.09988021850586 14620.3818359375 56.10361099243164 24652.8203125 56.10811233520508 6243.57568359375 56.110435485839844 9679.353515625 56.11603927612305 15086.740234375 56.1201171875 9327.552734375 56.12241744995117 12211.1904296875 56.1287841796875 12829.3369140625 56.131805419921875 8904.7158203125 56.13447952270508 11626.1767578125 56.14095687866211 7914.07763671875 56.1443977355957 7328.142578125 56.14655685424805 13187.6357421875 56.14972686767578 6258.875 56.15365982055664 6945.3798828125 56.15619659423828 4992.9345703125 56.18146514892578 4880.69189453125 69.03958129882812 4800.318359375 71.9743423461914 9382.6708984375 71.97945404052734 6506.29296875 71.99128723144531 17675.634765625 71.99771118164062 15121.8095703125 72.00531768798828 10970.1796875 72.01097869873047 11354.8955078125 72.01536560058594 10521.9951171875 72.02090454101562 6112.71337890625 72.02643585205078 19957.9609375 72.03834533691406 10469.1728515625 72.04299926757812 6170.279296875 72.04841613769531 12768.7666015625 72.06111145019531 9744.916015625 72.06741333007812 12619.5927734375 72.07217407226562 9945.708984375 72.0789794921875 7364.654296875 72.08625030517578 8722.4697265625 72.09024047851562 10712.974609375 72.10501098632812 7537.44140625 76.80619812011719 5548.896484375 83.22188568115234 5071.01025390625 85.16651916503906 15128.7109375 85.17205047607422 7659.435546875 85.19205474853516 6334.7890625 95.83722686767578 7848.912109375 95.843017578125 8908.4755859375 95.85218048095703 10777.283203125 95.86475372314453 8735.1181640625 95.868896484375 11197.478515625 95.87847137451172 8950.0966796875 95.88404846191406 7731.3515625 95.89154052734375 7880.21875 95.90039825439453 8580.2177734375 95.91171264648438 10316.5390625 95.91835021972656 7752.4541015625 95.93102264404297 6904.64892578125 95.93917083740234 9070.578125 95.94584655761719 7323.2666015625 95.95051574707031 6173.82763671875 95.95794677734375 9018.4794921875 95.96723937988281 6821.11474609375 95.98490142822266 8493.8857421875 96.01201629638672 6471.81640625 109.91319274902344 5835.9765625 111.08200073242188 11904.322265625 120.25894927978516 5817.79248046875 133.81948852539062 5039.66162109375 133.86380004882812 8143.57861328125 133.87486267089844 8620.837890625 133.89305114746094 6937.0693359375 133.9090576171875 12293.0634765625 133.94424438476562 12409.7822265625 133.96165466308594 12913.5673828125 133.98313903808594 7071.92919921875 134.0093994140625 6820.4365234375 134.0684356689453 6219.556640625 139.02540588378906 7713.41357421875 139.0508270263672 8683.5458984375 139.0614013671875 9210.0068359375 139.07090759277344 9587.5224609375 139.07559204101562 10766.5771484375 139.0853729248047 12443.73828125 139.08860778808594 12315.40234375 139.0952606201172 15004.29296875 139.1129913330078 2933722.75 139.13519287109375 16551.7890625 139.14488220214844 13683.3388671875 139.15478515625 12509.6181640625 139.1647186279297 9916.671875 139.17434692382812 6300.1708984375 139.19476318359375 7329.2353515625 157.1244659423828 9994.849609375 157.4532012939453 5129.96044921875 183.102783203125 703889.5 199.44058227539062 11492.986328125 199.93267822265625 6071.75390625 199.9605255126953 12630.962890625 200.0081329345703 13373.060546875 200.0240478515625 6357.2763671875 200.04319763183594 8356.0703125 200.06924438476562 5984.00390625 200.08871459960938 10610.318359375 200.11375427246094 5500.28466796875 200.1227264404297 5974.8427734375 200.14060974121094 9146.6962890625 200.2200927734375 7144.50341796875 200.22711181640625 6936.17578125 200.24505615234375 5274.3037109375 200.30006408691406 5669.27490234375 200.32553100585938 6744.21630859375 205.23348999023438 5822.75634765625 205.6775360107422 7085.49365234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677967 PEPMASS=403.234436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677967 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677967 SCANS=948 102.70275115966797 5559.80859375 109.18773651123047 4681.88232421875 110.3009262084961 6038.16845703125 128.15907287597656 5160.5849609375 131.24142456054688 7031.35595703125 133.86752319335938 9081.794921875 133.88011169433594 7876.541015625 133.9012908935547 6408.54296875 133.91134643554688 11387.7431640625 133.92808532714844 7072.669921875 133.9454345703125 8502.4892578125 133.9551544189453 5471.52685546875 133.97006225585938 7798.2158203125 133.9910125732422 6516.73974609375 134.0017852783203 7136.45849609375 134.01092529296875 6919.7236328125 137.39759826660156 4848.6142578125 139.10459899902344 5608.833984375 139.11346435546875 20004.15234375 161.98716735839844 5863.96044921875 192.31900024414062 6743.55859375 198.66049194335938 7622.4150390625 199.43930053710938 11417.6728515625 199.95065307617188 8611.9931640625 199.97434997558594 12609.5029296875 200.0144500732422 9502.67578125 200.03256225585938 13239.8056640625 200.06455993652344 9906.2265625 200.09576416015625 8781.4267578125 200.1338348388672 10305.8447265625 200.1780242919922 8851.951171875 200.1984405517578 7583.7783203125 200.21536254882812 8230.0078125 200.26136779785156 7812.60400390625 200.29632568359375 5593.43701171875 201.11314392089844 507190.46875 205.6856231689453 4404.57568359375 221.65036010742188 5557.779296875 223.4283447265625 4514.6484375 260.3144836425781 8627.7109375 271.1958923339844 13709.6650390625 278.3755798339844 5283.55029296875 280.07958984375 5708.45263671875 280.2018737792969 6387.20068359375 280.5981140136719 4992.62109375 281.6839904785156 4647.1171875 283.86322021484375 12743.4541015625 323.2019958496094 5363.74951171875 323.2682189941406 4267.1279296875 330.69415283203125 4659.244140625 330.8722839355469 5616.48388671875 340.0036926269531 13449.8994140625 340.6664733886719 34073.67578125 340.7064514160156 6356.609375 354.2185974121094 14497.265625 396.4614562988281 4715.23486328125 398.86004638671875 5697.27392578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677968 PEPMASS=425.216431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_Sebacic_acid_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=sebacic_acid [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C(CCCCC(=O)O)CCCC(=O)O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=5192.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677968 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677968 SCANS=946 116.46866607666016 5357.01708984375 131.21243286132812 4560.26806640625 133.86553955078125 6567.6396484375 133.8815460205078 8733.9677734375 133.8922119140625 6742.20263671875 133.91213989257812 14322.2275390625 133.94313049316406 8895.6083984375 133.96719360351562 10685.1708984375 133.98361206054688 4717.3056640625 134.01498413085938 6968.85107421875 137.68905639648438 5049.11376953125 146.37521362304688 5237.486328125 148.45025634765625 4820.95166015625 166.60304260253906 6922.3271484375 192.25950622558594 5624.390625 192.2756805419922 7072.712890625 195.10142517089844 9149.9150390625 198.65701293945312 7843.0537109375 199.43955993652344 14521.408203125 199.9927978515625 8174.455078125 200.00799560546875 6311.80712890625 200.028076171875 10575.8154296875 200.0398406982422 10489.947265625 200.08367919921875 10367.3857421875 200.11167907714844 6878.74951171875 200.14645385742188 9784.3564453125 200.22711181640625 9361.3876953125 200.309814453125 5984.95166015625 205.6861572265625 8407.8544921875 222.86813354492188 6731.96337890625 222.8884735107422 8556.0556640625 222.90805053710938 8023.01318359375 222.91705322265625 7434.89404296875 222.92796325683594 9016.267578125 222.93768310546875 8521.4931640625 222.9481964111328 8874.2470703125 222.9691619873047 19563.974609375 222.98838806152344 13770.005859375 222.99803161621094 14507.1796875 223.0090789794922 18575.125 223.0284881591797 20394.0546875 223.03890991210938 24301.11328125 223.04776000976562 22051.5546875 223.05795288085938 20643.580078125 223.09523010253906 4337510.0 223.13006591796875 20827.310546875 223.13897705078125 24384.0546875 223.148193359375 20710.67578125 223.15940856933594 23340.7265625 223.1688690185547 18364.427734375 223.17784118652344 14166.921875 223.1900177001953 18030.5390625 223.20968627929688 12595.4951171875 223.21922302246094 11299.0146484375 223.23013305664062 12027.5498046875 223.25054931640625 11405.6552734375 223.25746154785156 6868.48779296875 223.27069091796875 9594.0390625 225.58200073242188 5522.4189453125 241.09262084960938 22350.52734375 260.3194580078125 11264.3505859375 271.1402282714844 8639.396484375 271.16485595703125 4626.17041015625 273.6116943359375 7270.12646484375 283.8643493652344 19334.79296875 330.6561279296875 6089.966796875 330.7656555175781 7714.40478515625 330.8658752441406 6685.62158203125 340.0103759765625 13573.3046875 340.6763000488281 33086.35546875 354.13629150390625 12216.4423828125 360.41693115234375 5557.65966796875 385.68280029296875 5217.1591796875 407.1929626464844 167596.109375 408.1956481933594 7474.2763671875 410.7141418457031 6240.591796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677969 PEPMASS=203.082474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677969 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677969 SCANS=492 56.069793701171875 5097.279296875 56.07102966308594 6139.37109375 56.07291793823242 8746.365234375 56.074493408203125 8294.650390625 56.08036804199219 9045.6796875 56.0839729309082 21459.419921875 56.08638000488281 20966.900390625 56.08915710449219 19356.87109375 56.09526824951172 38676.0 56.09881591796875 11610.271484375 56.10177230834961 17547.9453125 56.106380462646484 21599.134765625 56.109683990478516 23449.84765625 56.11376953125 23007.630859375 56.11811447143555 16231.31640625 56.12324523925781 14606.560546875 56.12619400024414 9864.8232421875 56.134151458740234 15733.00390625 56.13884353637695 13271.0888671875 56.14209747314453 7047.4716796875 56.14569091796875 11958.1904296875 56.15159225463867 16389.130859375 56.15397262573242 12269.6513671875 56.157196044921875 8070.20458984375 56.16080093383789 11328.5185546875 56.16448974609375 10265.2451171875 56.166351318359375 13411.431640625 56.17280960083008 9082.0654296875 56.176456451416016 7693.1044921875 56.178585052490234 11322.1240234375 56.18595886230469 7570.8486328125 56.1883659362793 8996.66796875 56.1907958984375 10257.4755859375 57.20888900756836 4704.99072265625 59.755714416503906 4456.248046875 67.73955535888672 4871.3203125 72.00906372070312 11778.560546875 72.01553344726562 8037.93115234375 72.022216796875 5448.99755859375 72.02808380126953 7453.96240234375 72.0346908569336 9887.357421875 72.03826904296875 10339.23046875 72.04812622070312 15526.9130859375 72.05177307128906 11481.83203125 72.05633544921875 15483.7705078125 72.06414794921875 20407.142578125 72.07020568847656 8572.9521484375 72.07450866699219 8369.2919921875 72.0788345336914 10465.7197265625 72.08271789550781 5410.24365234375 72.08604431152344 13125.697265625 72.09249877929688 8037.85107421875 72.10391235351562 12570.3857421875 72.11185455322266 11296.681640625 72.12440490722656 5887.31005859375 72.12910461425781 12428.1435546875 72.14790344238281 6385.69775390625 72.15098571777344 4320.142578125 72.16468048095703 4945.6337890625 72.16725158691406 5463.97705078125 74.02507019042969 32487.626953125 74.3852310180664 4482.779296875 75.06660461425781 5320.6142578125 85.2252426147461 15810.66015625 85.237548828125 5665.98486328125 95.88574981689453 5307.48095703125 95.9005126953125 8871.830078125 95.91131591796875 7341.375 95.91917419433594 7348.2509765625 95.92803955078125 12534.0380859375 95.93594360351562 15140.65234375 95.9559326171875 10077.1279296875 95.9638442993164 5710.0908203125 95.9744873046875 8557.3134765625 95.98100280761719 4926.1171875 95.98672485351562 7581.15283203125 96.00224304199219 8035.83203125 96.01366424560547 10367.19140625 96.01997375488281 5230.79833984375 96.0318374633789 7439.6025390625 96.04059600830078 8802.001953125 96.06892395019531 5445.3623046875 102.72636413574219 5512.92626953125 111.79598999023438 4892.10546875 116.05076599121094 852287.6875 117.80016326904297 4683.98681640625 128.0505828857422 5715.55419921875 130.06634521484375 17296.21484375 131.2706298828125 8101.7060546875 132.08189392089844 11331.3046875 133.94573974609375 6196.70947265625 133.96055603027344 7371.150390625 133.9728240966797 8357.283203125 133.98411560058594 8673.3798828125 134.0020751953125 8077.9853515625 134.01458740234375 9124.44921875 134.0286865234375 6392.43212890625 134.06483459472656 9095.5634765625 134.11207580566406 9623.369140625 134.20277404785156 5469.22509765625 137.44818115234375 4708.66162109375 140.05599975585938 4608.58251953125 141.40879821777344 5224.5693359375 142.0663299560547 331864.25 143.47735595703125 7497.5244140625 144.045654296875 5871.5927734375 152.09103393554688 6055.96142578125 153.30313110351562 5020.46875 157.07752990722656 14750.958984375 159.03590393066406 7697.36328125 159.05393981933594 10729.6328125 159.06097412109375 8557.513671875 159.0675811767578 8386.921875 159.07186889648438 10965.8798828125 159.0928192138672 1917440.875 159.11521911621094 9012.5390625 159.12667846679688 11332.7763671875 159.13339233398438 7606.9921875 159.1388702392578 8390.068359375 159.15145874023438 6113.23388671875 159.15713500976562 7070.66845703125 166.31240844726562 4996.22900390625 167.80615234375 5050.3798828125 172.04124450683594 17665.06640625 173.04847717285156 13901.5400390625 173.6034393310547 5680.267578125 176.47088623046875 5007.8154296875 185.0711212158203 11409.9140625 186.05589294433594 167852.875 192.36038208007812 12399.689453125 198.5681915283203 7209.853515625 199.33412170410156 16475.1328125 200.10845947265625 6935.27294921875 200.12881469726562 16842.439453125 200.16558837890625 11013.8544921875 200.18841552734375 9358.82421875 200.21998596191406 7908.13525390625 200.2394256591797 6861.04736328125 200.2626495361328 5750.94677734375 200.28460693359375 11583.388671875 200.3689727783203 10943.82421875 200.44956970214844 6615.791015625 203.5140380859375 4707.21923828125 205.03651428222656 13733.7392578125 205.32485961914062 5273.1181640625 END IONS BEGIN IONS TITLE=CCMSLIB00006677970 PEPMASS=407.172699 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677970 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677970 SCANS=495 100.72632598876953 5533.71435546875 101.57120513916016 4577.35546875 112.51386260986328 5583.9287109375 114.95553588867188 5728.02490234375 116.05018615722656 13579.111328125 120.2953872680664 5202.337890625 127.98258209228516 4882.44970703125 128.4496612548828 5455.26953125 128.73658752441406 4384.56298828125 131.27047729492188 8005.21240234375 133.92596435546875 9502.3193359375 133.93722534179688 7783.56103515625 133.9771270751953 9082.708984375 134.02676391601562 11463.8369140625 134.072265625 7122.35400390625 136.9088134765625 5443.19970703125 142.06622314453125 23469.576171875 159.0928497314453 92383.0 166.3153533935547 9105.447265625 186.05490112304688 7338.32666015625 192.3603515625 11804.33984375 198.56422424316406 11182.0302734375 199.33421325683594 11024.3623046875 200.0404052734375 9840.1533203125 200.06105041503906 12872.7119140625 200.09515380859375 7112.037109375 200.1239013671875 10699.9775390625 200.13726806640625 9223.28515625 200.15301513671875 4270.53125 200.1746826171875 6034.9072265625 200.19175720214844 5659.31494140625 200.22369384765625 18219.158203125 200.27639770507812 7307.92138671875 200.3087158203125 10532.5537109375 200.39498901367188 5502.22021484375 202.88848876953125 4572.015625 202.89540100097656 8018.69677734375 202.92266845703125 6534.39501953125 202.93067932128906 7225.6630859375 202.9402313232422 6578.02587890625 202.9486083984375 7681.68212890625 202.95718383789062 8809.08203125 202.96669006347656 8315.4501953125 202.97451782226562 10898.23828125 202.9837188720703 10613.2578125 202.99232482910156 11891.09375 203.00123596191406 12763.0126953125 203.00978088378906 14921.248046875 203.01901245117188 15099.61328125 203.02748107910156 18217.056640625 203.03553771972656 22936.9296875 203.05157470703125 19908.283203125 203.08248901367188 3956205.75 203.12246704101562 28666.58203125 203.13267517089844 17903.65234375 203.14068603515625 17352.009765625 203.1495819091797 15552.1513671875 203.15802001953125 15358.14453125 203.16685485839844 13549.05859375 203.1765594482422 10098.96875 203.1841583251953 11321.4140625 203.193359375 9404.091796875 203.20257568359375 8118.6318359375 203.210205078125 10222.5078125 205.3268280029297 6245.072265625 236.65745544433594 5343.89794921875 255.4591827392578 4309.0068359375 259.2885437011719 4785.58740234375 259.864990234375 7745.09326171875 271.2583312988281 19016.287109375 273.6087951660156 8022.3583984375 283.8647766113281 14099.5703125 315.75701904296875 5833.87158203125 321.11724853515625 6680.87744140625 331.0110778808594 8160.9560546875 339.4176940917969 13549.53125 340.87481689453125 6766.240234375 340.93353271484375 36531.30859375 340.9838562011719 6826.64013671875 354.29815673828125 13273.4677734375 354.735595703125 5614.333984375 410.89935302734375 8748.0849609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677971 PEPMASS=429.154541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677971 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677971 SCANS=504 115.72045135498047 5529.0244140625 130.06634521484375 12300.4423828125 131.27212524414062 8265.34375 132.9398193359375 4840.85888671875 133.92202758789062 12698.806640625 133.94590759277344 8746.25390625 133.9652862548828 10519.9853515625 133.97372436523438 5974.23583984375 133.9950408935547 7794.376953125 134.02188110351562 8460.7392578125 134.0520477294922 5372.09130859375 134.07997131347656 6258.98095703125 173.6063232421875 6930.3662109375 192.36492919921875 6289.962890625 198.56796264648438 7711.74462890625 199.33470153808594 9861.0693359375 200.0355987548828 12550.634765625 200.05926513671875 10055.7001953125 200.08888244628906 8788.2744140625 200.11436462402344 15383.1259765625 200.16650390625 7249.6533203125 200.21656799316406 12206.7783203125 200.2469024658203 5884.47412109375 200.3011474609375 9187.4599609375 200.3884735107422 6368.48828125 203.0824737548828 177010.234375 205.32888793945312 5874.42041015625 225.064453125 513503.21875 259.867431640625 9036.3291015625 260.50286865234375 5198.9814453125 271.26251220703125 14461.9609375 271.6541748046875 4920.09375 273.61199951171875 6854.06982421875 279.8328552246094 4327.35986328125 280.109619140625 7071.150390625 283.8628845214844 13930.3603515625 330.78863525390625 4970.29541015625 330.9933776855469 8307.7099609375 339.4209899902344 10585.1767578125 340.9131774902344 37668.8125 354.3029479980469 15921.5625 END IONS BEGIN IONS TITLE=CCMSLIB00006677972 PEPMASS=203.082626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677972 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677972 SCANS=494 50.81687927246094 5176.970703125 51.53994369506836 5196.43359375 55.67102813720703 4766.251953125 56.04815673828125 6746.33349609375 56.05094528198242 8766.0068359375 56.0547981262207 5486.416015625 56.06005096435547 19857.755859375 56.06291580200195 22282.4609375 56.06645584106445 16602.7734375 56.074710845947266 37762.7578125 56.08037567138672 11900.994140625 56.08638381958008 26038.927734375 56.089900970458984 34573.94140625 56.092498779296875 7694.17822265625 56.09642791748047 18146.005859375 56.100276947021484 22596.505859375 56.10262680053711 15177.8369140625 56.10641860961914 11282.6533203125 56.114078521728516 18345.92578125 56.11868667602539 7653.3193359375 56.121826171875 14260.93359375 56.127105712890625 23402.720703125 56.13395309448242 12927.88671875 56.13658142089844 7604.3203125 56.139381408691406 17267.76171875 56.14358139038086 5491.525390625 56.14613723754883 7240.04541015625 56.151527404785156 14514.1865234375 56.158241271972656 6686.41943359375 56.16374969482422 9058.8447265625 56.170448303222656 8742.8916015625 56.17617416381836 10159.64453125 62.267581939697266 4851.4248046875 65.08942413330078 5159.06298828125 67.03776550292969 4108.49951171875 69.82835388183594 4525.853515625 71.98191833496094 5311.06103515625 71.99999237060547 4745.77001953125 72.00379180908203 8331.6552734375 72.00818634033203 13647.3818359375 72.02093505859375 22834.71484375 72.02656555175781 4740.14990234375 72.03086853027344 8397.4755859375 72.03836059570312 19205.16015625 72.04324340820312 17563.173828125 72.05110168457031 8621.203125 72.05805969238281 15789.453125 72.07861328125 13639.9052734375 72.08927917480469 8807.8740234375 72.0929946899414 7540.8095703125 72.09738159179688 13677.7890625 72.10663604736328 8107.79638671875 72.11076354980469 6832.85009765625 72.11502838134766 8376.3671875 72.11859893798828 5334.0791015625 72.13324737548828 8965.994140625 74.02493286132812 11895.8681640625 76.2706069946289 5509.78369140625 84.14851379394531 4886.84375 85.2347412109375 14432.607421875 85.2484359741211 7585.45654296875 95.85381317138672 7072.80126953125 95.85877227783203 5860.12158203125 95.87886047363281 12982.9775390625 95.88529968261719 8028.39306640625 95.89453887939453 10175.52734375 95.90621948242188 16533.28515625 95.9131851196289 4494.53173828125 95.91840362548828 6930.4638671875 95.92526245117188 11337.787109375 95.93610382080078 7496.1923828125 95.97061157226562 11051.7509765625 95.98963165283203 7740.66357421875 95.99642944335938 10767.0126953125 98.31959533691406 4663.98388671875 100.92328643798828 5331.7705078125 107.30371856689453 5043.39111328125 108.5085220336914 4825.41064453125 113.59690856933594 4749.34033203125 116.05079650878906 332421.78125 122.17144775390625 5204.2412109375 123.49440002441406 5170.80908203125 133.9265594482422 7368.35498046875 133.93214416503906 7143.30419921875 133.94671630859375 12602.3193359375 133.96157836914062 6248.1826171875 133.9761505126953 7660.63134765625 133.9911346435547 6471.51171875 134.0098876953125 9445.7001953125 134.05801391601562 6827.62548828125 142.06642150878906 140696.125 159.0928955078125 786472.125 185.07749938964844 5608.421875 186.0562286376953 83953.546875 192.39352416992188 8477.2998046875 198.99990844726562 4850.7529296875 199.3307647705078 11453.9404296875 200.010498046875 6833.21875 200.04168701171875 9233.8544921875 200.0589141845703 12083.166015625 200.08837890625 12657.6474609375 200.13113403320312 7243.97998046875 200.159423828125 4992.373046875 200.19674682617188 11757.986328125 200.22613525390625 7807.21337890625 200.24769592285156 6075.6220703125 200.27767944335938 6494.7392578125 200.31016540527344 5651.88525390625 200.356689453125 5786.5732421875 200.4424285888672 5292.7275390625 201.19573974609375 4740.22998046875 END IONS BEGIN IONS TITLE=CCMSLIB00006677973 PEPMASS=407.172913 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677973 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677973 SCANS=476 106.86624908447266 4687.59716796875 107.61585998535156 4736.42236328125 107.61954498291016 4946.16259765625 113.49972534179688 5540.197265625 116.05042266845703 14521.27734375 116.48706817626953 5359.9853515625 130.68373107910156 5102.1982421875 131.28379821777344 5742.0146484375 133.9085693359375 7542.76416015625 133.91688537597656 7820.00048828125 133.93055725097656 6525.27587890625 133.95970153808594 5365.06005859375 133.96961975097656 6765.23388671875 133.97830200195312 9472.095703125 133.99424743652344 8217.134765625 134.03868103027344 7105.66162109375 134.0817413330078 6353.9326171875 134.94485473632812 4769.54296875 142.06658935546875 31696.78125 154.1531982421875 4683.67529296875 157.4978790283203 5489.2802734375 159.09292602539062 87812.359375 165.46047973632812 5228.25390625 166.32147216796875 5375.75732421875 168.4963836669922 5306.31982421875 186.05552673339844 7976.96533203125 192.3558807373047 5428.7890625 192.3809051513672 8142.05029296875 198.56130981445312 7261.62109375 199.3306427001953 10501.216796875 200.01272583007812 8720.5947265625 200.0285186767578 12460.9462890625 200.06884765625 11152.7041015625 200.11048889160156 16335.16796875 200.17356872558594 10493.591796875 200.20042419433594 7042.8330078125 200.2545928955078 11213.2587890625 202.93243408203125 5936.39013671875 202.9395294189453 8144.45068359375 202.9487762451172 8481.3173828125 202.95700073242188 10999.5947265625 202.9661865234375 8878.4443359375 202.9825897216797 17109.8203125 202.99362182617188 9951.2685546875 203.00152587890625 12729.25 203.00958251953125 16694.068359375 203.018310546875 18690.888671875 203.02737426757812 17995.18359375 203.04376220703125 27228.396484375 203.05271911621094 19055.62109375 203.08248901367188 4040611.75 203.11441040039062 23020.912109375 203.1243438720703 18865.16796875 203.13186645507812 20492.4921875 203.1404266357422 20873.314453125 203.1493377685547 18511.197265625 203.16627502441406 15667.6630859375 203.175537109375 12984.23828125 203.185546875 9094.095703125 203.1930694580078 10320.583984375 203.20181274414062 10124.48046875 203.21131896972656 7876.41552734375 203.2191162109375 9163.2568359375 203.23056030273438 5675.13330078125 203.236328125 8720.216796875 214.06317138671875 4905.1787109375 259.8759765625 8196.5107421875 271.2836608886719 12850.8955078125 273.61151123046875 10049.3701171875 277.2377624511719 4913.33935546875 279.1222839355469 6370.140625 279.701416015625 5392.79931640625 280.1505126953125 6427.94873046875 283.8641662597656 13320.98828125 298.5909118652344 5202.3955078125 330.61553955078125 6102.0146484375 330.7812805175781 8048.23046875 330.9124450683594 6548.77978515625 339.43212890625 11954.6240234375 340.88671875 7561.2177734375 340.9432373046875 36035.70703125 351.0088806152344 5836.0771484375 354.0997009277344 5007.42626953125 354.32958984375 13346.7626953125 364.04241943359375 5493.02783203125 384.6597900390625 7290.97705078125 410.5246887207031 6544.94775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677974 PEPMASS=429.15451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677974 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677974 SCANS=485 105.59300231933594 6111.48779296875 115.9271469116211 5600.5927734375 122.06368255615234 4901.1171875 130.06692504882812 8306.2529296875 131.27194213867188 11747.478515625 133.93243408203125 7143.4306640625 133.94357299804688 10398.5244140625 133.95603942871094 4758.59033203125 133.96322631835938 11958.5791015625 133.99180603027344 6840.76806640625 134.0214080810547 9133.5537109375 134.03433227539062 6428.11083984375 134.0744171142578 10130.623046875 157.46607971191406 5778.74560546875 177.31834411621094 5289.82177734375 192.3611602783203 9358.0615234375 198.55882263183594 9543.560546875 199.33360290527344 10888.5087890625 200.07723999023438 10039.8193359375 200.10182189941406 12118.4609375 200.12539672851562 8558.3798828125 200.1642303466797 11208.3701171875 200.18109130859375 6621.9296875 200.23345947265625 9957.4921875 200.2569122314453 6018.66064453125 200.29957580566406 7065.00537109375 203.0823974609375 144814.296875 205.3258819580078 10742.111328125 225.0645294189453 432279.4375 259.8644714355469 9232.3466796875 271.2593688964844 13095.7666015625 277.6325988769531 5536.1318359375 278.86090087890625 5644.07373046875 280.38775634765625 5773.5361328125 280.67462158203125 5172.38037109375 283.8633117675781 16921.28125 330.87579345703125 6486.92041015625 331.03021240234375 6594.248046875 339.416259765625 13827.1455078125 340.95977783203125 31937.107421875 341.06439208984375 6229.7333984375 354.2983093261719 19010.998046875 410.8961486816406 6713.5302734375 END IONS BEGIN IONS TITLE=CCMSLIB00006677975 PEPMASS=203.082565 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677975 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677975 SCANS=481 55.274436950683594 4683.2353515625 56.04869079589844 6443.14990234375 56.05413055419922 6958.27294921875 56.05714797973633 11539.056640625 56.06137466430664 22540.880859375 56.06456756591797 17497.79296875 56.068359375 15920.63671875 56.07362747192383 32864.2109375 56.07717514038086 17588.470703125 56.079933166503906 27739.216796875 56.081600189208984 18403.935546875 56.08502960205078 12038.5107421875 56.087833404541016 27308.005859375 56.09336853027344 9259.8681640625 56.10073471069336 22394.708984375 56.10359191894531 25736.13671875 56.111289978027344 17150.720703125 56.112945556640625 15321.4794921875 56.11592483520508 10257.12109375 56.117984771728516 9998.7861328125 56.12300491333008 12636.732421875 56.12632369995117 9559.794921875 56.13056945800781 12531.6201171875 56.13554000854492 12182.16015625 56.139076232910156 11649.755859375 56.142887115478516 13227.49609375 56.14860534667969 6760.37353515625 56.15155029296875 12068.8466796875 56.1552619934082 9489.8349609375 56.156795501708984 11382.818359375 56.16709899902344 8161.806640625 56.16949462890625 4660.9482421875 61.609596252441406 4621.0615234375 63.76651382446289 4790.7939453125 71.70729064941406 5440.201171875 71.86196899414062 4751.47802734375 72.00102996826172 10134.759765625 72.00531768798828 9439.8779296875 72.00992584228516 17555.291015625 72.01888275146484 15495.9345703125 72.02405548095703 19662.0390625 72.03221893310547 17254.49609375 72.04212188720703 7014.548828125 72.05017852783203 9641.4169921875 72.05906677246094 21712.65625 72.06786346435547 10185.865234375 72.07695007324219 8060.65234375 72.084716796875 7550.2275390625 72.09044647216797 8535.7060546875 72.09781646728516 5398.60693359375 72.1078109741211 10193.1083984375 72.11027526855469 7925.60498046875 72.11491394042969 6373.66845703125 72.11965942382812 9094.6875 72.1262435913086 4897.5673828125 72.1279525756836 3894.14501953125 74.02507019042969 55070.609375 74.90489196777344 4470.66259765625 81.27265930175781 5327.10693359375 85.2297592163086 5839.8701171875 85.23616790771484 12438.4658203125 85.2438735961914 5462.126953125 91.03385925292969 4410.2890625 92.87496185302734 5288.00390625 95.85641479492188 4956.27734375 95.86088562011719 5605.8349609375 95.87548065185547 6423.37744140625 95.88380432128906 19034.87890625 95.89727783203125 11843.6611328125 95.91259765625 6622.2587890625 95.92430877685547 15381.9990234375 95.93767547607422 13998.2412109375 95.95124053955078 6274.806640625 95.96244049072266 5447.6572265625 95.96678924560547 4626.49853515625 95.98503112792969 7515.451171875 95.98876953125 6068.2724609375 95.9973373413086 7013.39453125 96.01236724853516 10551.654296875 96.01653289794922 8331.74609375 102.72476196289062 5304.99853515625 109.044677734375 4677.99072265625 116.02410888671875 4276.12158203125 116.02703857421875 5947.666015625 116.03421020507812 8776.5205078125 116.05084228515625 1526901.5 116.06436920166016 10277.0419921875 116.06934356689453 5566.58056640625 116.07215881347656 6023.087890625 116.07605743408203 5729.810546875 128.05099487304688 14660.92578125 129.05821228027344 16698.779296875 130.0664520263672 29083.40234375 131.27137756347656 6833.99462890625 132.0824737548828 14540.4755859375 133.90707397460938 7467.97509765625 133.91839599609375 6686.193359375 133.9323272705078 7033.8173828125 133.96612548828125 11581.8818359375 133.97689819335938 8615.830078125 133.9971923828125 5403.38623046875 134.02882385253906 7778.85107421875 134.07540893554688 7148.064453125 142.06643676757812 560221.0625 157.07763671875 23825.6484375 157.46517944335938 6896.6796875 158.98175048828125 6079.58837890625 158.98748779296875 7166.7724609375 159.0057830810547 8382.26171875 159.01194763183594 10098.7275390625 159.02371215820312 11809.9853515625 159.0309295654297 9153.12109375 159.03616333007812 12595.3876953125 159.04275512695312 12100.990234375 159.04835510253906 15327.3662109375 159.0546875 15069.29296875 159.06118774414062 16034.9052734375 159.06626892089844 22480.71875 159.0738525390625 9782.5400390625 159.0929412841797 3318204.0 159.11477661132812 21484.681640625 159.1215057373047 16900.74609375 159.12728881835938 16426.779296875 159.133056640625 16820.48046875 159.14048767089844 11435.572265625 159.14491271972656 16482.0 159.15699768066406 12628.94140625 159.1873321533203 9195.5009765625 159.26576232910156 6304.74560546875 166.3148193359375 5116.87060546875 172.04022216796875 28716.27734375 173.04794311523438 25858.86328125 173.60508728027344 8634.888671875 185.07164001464844 13188.767578125 186.05609130859375 308703.46875 192.36007690429688 8203.595703125 198.55810546875 7777.341796875 199.32337951660156 11274.1787109375 200.03054809570312 13413.9228515625 200.11578369140625 17544.486328125 200.1824188232422 7041.0791015625 200.2115478515625 9684.19921875 200.23239135742188 9487.3701171875 200.26553344726562 7503.15283203125 200.29673767089844 8522.1025390625 200.31602478027344 4989.14990234375 202.32192993164062 5425.69482421875 205.03756713867188 20011.94921875 205.29830932617188 5359.9169921875 205.314697265625 5908.51123046875 206.14471435546875 5061.6181640625 211.2758026123047 5469.92578125 END IONS BEGIN IONS TITLE=CCMSLIB00006677976 PEPMASS=407.172577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677976 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677976 SCANS=483 102.7256851196289 6479.306640625 116.05020904541016 15375.3134765625 131.26974487304688 8977.5380859375 131.3574981689453 5032.7138671875 133.9187774658203 4246.994140625 133.92898559570312 7972.2783203125 133.9393310546875 10778.4326171875 133.97389221191406 8076.1123046875 134.0094451904297 10129.525390625 134.0310821533203 8069.88916015625 134.05584716796875 8552.8955078125 137.44680786132812 6597.18505859375 142.06642150878906 31170.59375 157.46469116210938 5674.6650390625 159.09286499023438 85939.5 159.27255249023438 5734.869140625 163.37074279785156 5157.14990234375 166.30955505371094 6824.40380859375 176.81906127929688 4862.7353515625 186.0550537109375 12494.85546875 188.41526794433594 6208.0546875 198.55174255371094 7944.30126953125 199.3230438232422 10423.76171875 200.00474548339844 5996.18359375 200.0274200439453 10218.7373046875 200.04957580566406 11276.84765625 200.06820678710938 8591.634765625 200.09071350097656 8740.0791015625 200.13169860839844 11517.0654296875 200.1536102294922 7330.9716796875 200.1671142578125 4203.2822265625 200.1927490234375 12467.3017578125 200.22119140625 8127.56494140625 200.24478149414062 6285.50634765625 200.2755126953125 12520.8583984375 200.30276489257812 6078.556640625 200.35594177246094 7187.93505859375 202.84466552734375 5872.271484375 202.85137939453125 6450.33544921875 202.87017822265625 5516.1318359375 202.8778839111328 7368.1923828125 202.92237854003906 6480.11083984375 202.9310760498047 7378.20068359375 202.93963623046875 8148.958984375 202.95034790039062 7465.8828125 202.95677185058594 10674.2177734375 202.96592712402344 10453.0 202.9763946533203 9286.875 202.9829559326172 14435.7490234375 203.00051879882812 16029.5400390625 203.0097198486328 16467.435546875 203.0185089111328 17999.052734375 203.02809143066406 18541.318359375 203.0355682373047 24333.697265625 203.04519653320312 20549.337890625 203.0518798828125 17239.14453125 203.08241271972656 4233036.0 203.11582946777344 20666.390625 203.12290954589844 26850.0078125 203.1322021484375 20906.16796875 203.14068603515625 19690.4765625 203.1494598388672 16676.03125 203.15841674804688 14253.7314453125 203.16761779785156 12459.7939453125 203.1752166748047 15070.484375 203.18455505371094 11849.275390625 203.2010955810547 12067.0927734375 203.21060180664062 10881.2041015625 203.2212677001953 7612.87890625 203.2274627685547 7877.55419921875 203.23666381835938 8245.5791015625 203.24693298339844 5590.86962890625 203.25413513183594 7092.62548828125 203.27993774414062 8013.970703125 205.1987762451172 5359.10302734375 205.32168579101562 9144.3359375 205.33934020996094 5328.66552734375 214.33026123046875 4994.87158203125 240.89100646972656 6591.193359375 241.5641632080078 5737.98876953125 249.80128479003906 5251.78369140625 259.8600158691406 12042.5732421875 271.25994873046875 17440.701171875 273.6134948730469 7891.14453125 280.1017761230469 7333.51513671875 283.86334228515625 14880.4951171875 320.4054260253906 5602.34814453125 330.8207092285156 9551.1474609375 330.9516296386719 7082.83642578125 339.40869140625 12438.708984375 339.4407043457031 5236.9853515625 340.93194580078125 36985.6328125 341.03643798828125 6233.71337890625 354.29833984375 18232.625 363.50360107421875 5579.19384765625 369.6251525878906 5201.7451171875 393.6724548339844 4913.443359375 410.89691162109375 6648.94287109375 END IONS BEGIN IONS TITLE=CCMSLIB00006677977 PEPMASS=429.154358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677977 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677977 SCANS=492 130.06588745117188 8583.802734375 131.27134704589844 8685.6259765625 133.89089965820312 4826.392578125 133.92483520507812 11009.98046875 133.9336395263672 11054.77734375 133.96600341796875 7237.8037109375 134.00210571289062 9881.673828125 134.02447509765625 8898.13671875 134.07127380371094 6672.96142578125 137.44847106933594 7150.04931640625 149.55149841308594 5675.19287109375 160.42599487304688 5734.3984375 173.60714721679688 6235.58251953125 185.11453247070312 5004.10302734375 192.3633270263672 9421.861328125 194.95181274414062 4877.6982421875 199.32110595703125 12758.3818359375 200.03782653808594 9165.986328125 200.054443359375 10434.9658203125 200.07310485839844 9931.3701171875 200.09156799316406 7327.80908203125 200.12562561035156 9795.69140625 200.15530395507812 10418.56640625 200.17623901367188 10881.9814453125 200.21681213378906 15621.2734375 200.26136779785156 6939.068359375 200.30523681640625 11871.7255859375 200.3859100341797 5286.330078125 203.08226013183594 132114.0 215.7606658935547 4775.642578125 225.06446838378906 449802.84375 259.8662109375 9619.2861328125 266.6419372558594 6327.8232421875 271.260009765625 17419.439453125 273.6129150390625 8536.6015625 280.0170593261719 7405.40869140625 280.5248718261719 5021.69091796875 283.8650817871094 12453.5986328125 330.655029296875 5960.77490234375 330.68511962890625 4729.18359375 330.8667297363281 7222.75 339.4187927246094 14315.1337890625 340.49603271484375 5340.66259765625 340.9298400878906 31546.59765625 354.2981262207031 15302.7958984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677978 PEPMASS=203.082977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677978 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677978 SCANS=463 55.51925277709961 8071.38525390625 55.52296829223633 8949.5927734375 55.5280876159668 16599.734375 55.53065490722656 17916.2734375 55.53322982788086 16518.021484375 55.54010772705078 30189.8984375 55.545257568359375 18061.671875 55.548675537109375 24729.6640625 55.55171585083008 38376.6796875 55.55491638183594 25273.80078125 55.561309814453125 17050.591796875 55.5665283203125 14958.9599609375 55.569313049316406 9917.568359375 55.57319259643555 16294.2109375 55.57572555541992 13142.8984375 55.57979202270508 17939.8515625 55.587684631347656 7209.6279296875 55.58926010131836 8570.50390625 55.59325408935547 19297.728515625 55.597068786621094 9856.412109375 55.600765228271484 8706.91796875 55.60530090332031 21861.40234375 55.60904312133789 9800.02734375 55.612648010253906 8146.1533203125 55.617523193359375 13836.4521484375 55.62137985229492 8159.32373046875 55.624549865722656 7407.93603515625 55.629398345947266 11944.44921875 55.64139175415039 5649.36865234375 62.771209716796875 5248.1669921875 67.40140533447266 4987.47900390625 71.30885314941406 5817.96728515625 71.3173599243164 7998.591796875 71.32117462158203 10102.7685546875 71.32584381103516 12807.8994140625 71.33486938476562 13262.24609375 71.3410873413086 13829.650390625 71.34657287597656 22564.958984375 71.35113525390625 21763.06640625 71.3603515625 13179.8466796875 71.36469268798828 11316.51171875 71.36846160888672 11086.146484375 71.37242889404297 11833.4306640625 71.38162231445312 9616.9638671875 71.38580322265625 9397.03515625 71.39460754394531 17425.005859375 71.41191864013672 13804.01953125 71.42924499511719 10291.279296875 72.00957489013672 29610.61328125 74.02505493164062 61237.6796875 85.2137680053711 5802.94775390625 85.21870422363281 13584.8505859375 85.22593688964844 5357.8671875 85.24018859863281 7683.7822265625 86.23820495605469 5356.2158203125 94.84466552734375 5689.31201171875 94.94654083251953 7227.99560546875 94.95338439941406 6558.6044921875 94.9566879272461 5437.29833984375 94.96719360351562 4965.56103515625 94.9733657836914 6481.3447265625 94.9836654663086 22669.94921875 94.99080657958984 5947.4970703125 94.9948501586914 6199.81591796875 95.00511169433594 12669.3193359375 95.0108413696289 11972.2255859375 95.03665161132812 7528.44384765625 95.05715942382812 10312.7177734375 95.08435821533203 10953.12890625 95.11042785644531 4546.482421875 98.7214584350586 5064.68994140625 103.05361938476562 4715.3154296875 114.48191833496094 4831.408203125 116.01551818847656 7912.9951171875 116.02289581298828 9510.595703125 116.0345458984375 8648.9716796875 116.03802490234375 9725.5390625 116.0510025024414 1730569.125 116.06548309326172 7093.38623046875 116.0687026977539 9164.3310546875 116.07231140136719 9367.8798828125 116.076171875 6037.92919921875 118.0997314453125 5127.228515625 128.05084228515625 24621.951171875 129.05929565429688 11179.68359375 130.06661987304688 41906.64453125 131.0633544921875 4075.798828125 131.24124145507812 5278.9208984375 132.08226013183594 25252.82421875 132.6055450439453 5520.84521484375 132.614501953125 5127.73486328125 132.6370086669922 7042.40576171875 132.6535186767578 10231.771484375 132.67727661132812 8753.7021484375 132.69851684570312 12791.390625 132.73228454589844 10236.7392578125 132.77688598632812 8401.0009765625 137.62376403808594 4518.43798828125 142.06661987304688 622612.875 143.52783203125 4791.9013671875 147.26451110839844 5598.544921875 157.0776824951172 20348.923828125 158.9822540283203 5820.19287109375 158.98744201660156 9622.201171875 159.00015258789062 7463.08447265625 159.005859375 10023.4013671875 159.01866149902344 8989.76171875 159.0239715576172 13171.6865234375 159.03045654296875 12223.611328125 159.03640747070312 13758.9697265625 159.0424346923828 16037.8291015625 159.04847717285156 17394.818359375 159.05479431152344 17770.529296875 159.06048583984375 22467.4140625 159.06689453125 20693.0390625 159.072265625 20702.09765625 159.09312438964844 3826149.0 159.11595153808594 17542.021484375 159.12130737304688 21684.013671875 159.1270294189453 24696.5390625 159.13357543945312 16981.220703125 159.13922119140625 18231.69921875 159.1461639404297 12430.5947265625 159.15122985839844 15041.5712890625 159.15744018554688 14018.42578125 159.16453552246094 8342.869140625 159.16943359375 11543.6279296875 159.17601013183594 8936.935546875 159.1817626953125 9312.0400390625 159.20071411132812 6255.380859375 159.205810546875 8887.12109375 172.0409698486328 39489.04296875 173.04859924316406 31138.740234375 182.18399047851562 4876.8037109375 185.07212829589844 18072.201171875 186.05633544921875 349313.53125 195.5494842529297 5264.763671875 198.1107635498047 7786.53173828125 198.1415252685547 12250.6142578125 198.1896514892578 12650.8408203125 198.22491455078125 13408.7392578125 198.26747131347656 8045.00244140625 198.28892517089844 12211.3466796875 198.3237762451172 9090.0908203125 198.347412109375 10616.263671875 198.3694305419922 11800.8798828125 198.4269561767578 6445.5712890625 198.77560424804688 12340.4228515625 199.5665283203125 13967.724609375 205.03857421875 28443.736328125 205.7032012939453 5769.14208984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677979 PEPMASS=407.173035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677979 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677979 SCANS=460 115.15914154052734 5483.6845703125 116.0504379272461 11084.4912109375 131.23941040039062 5830.9560546875 132.64593505859375 12066.5498046875 132.65887451171875 9152.8798828125 132.67556762695312 5824.8759765625 132.68824768066406 12889.361328125 132.7405242919922 6377.41162109375 132.78549194335938 6640.0517578125 142.0662078857422 42956.96484375 159.09300231933594 106557.3125 166.61410522460938 6911.78369140625 166.63360595703125 6063.458984375 186.05674743652344 13559.0234375 191.0282745361328 7382.18212890625 191.07440185546875 8197.486328125 191.0889892578125 16195.40234375 191.10977172851562 21868.169921875 191.11920166015625 20818.6328125 191.14752197265625 6449.08984375 192.31729125976562 8270.734375 193.37173461914062 5832.95263671875 198.12966918945312 10408.6611328125 198.15309143066406 11515.56640625 198.1843719482422 7254.16064453125 198.20567321777344 12098.83984375 198.2642059326172 9092.7265625 198.30429077148438 13413.2578125 198.3397216796875 4970.90771484375 198.38809204101562 10725.220703125 198.47007751464844 4449.1455078125 198.7748260498047 8511.9072265625 199.5676727294922 12920.2578125 202.2478790283203 7000.7783203125 202.8536834716797 5797.2978515625 202.86050415039062 9404.265625 202.87173461914062 6921.38720703125 202.8779296875 10037.14453125 202.89671325683594 7971.4423828125 202.9046630859375 9150.27734375 202.9145050048828 9258.4658203125 202.92169189453125 13571.6171875 202.9324188232422 9611.6103515625 202.93923950195312 14556.5693359375 202.95672607421875 17314.130859375 202.9659881591797 16168.43359375 202.97532653808594 14928.3310546875 202.98388671875 17518.853515625 202.9919891357422 21648.51171875 203.00103759765625 21856.427734375 203.01026916503906 22804.8359375 203.0181884765625 29453.189453125 203.02780151367188 27448.1875 203.0358428955078 34658.90234375 203.04483032226562 33048.94921875 203.0526123046875 30253.51171875 203.08267211914062 5975376.0 203.11453247070312 35325.23828125 203.12355041503906 33741.1171875 203.13194274902344 33365.0703125 203.14085388183594 28547.525390625 203.1494903564453 26623.755859375 203.15843200683594 22718.216796875 203.16693115234375 22171.5390625 203.1756134033203 20287.869140625 203.192626953125 22151.404296875 203.20199584960938 15691.29296875 203.21273803710938 10428.447265625 203.2191925048828 14067.1552734375 203.22872924804688 12279.583984375 203.23655700683594 14269.2197265625 203.24794006347656 8106.0849609375 203.25404357910156 12014.5810546875 203.2645721435547 8004.02099609375 203.27163696289062 11065.0537109375 203.2829132080078 8815.4501953125 203.2890625 10827.20703125 203.29795837402344 8437.9384765625 203.30795288085938 6756.2958984375 203.3155975341797 8339.30078125 205.69839477539062 6562.84716796875 240.22509765625 5637.08251953125 260.3350524902344 8059.333984375 271.1960144042969 14816.3603515625 271.568603515625 4985.66748046875 273.7843017578125 5129.7373046875 280.3023681640625 5998.1318359375 280.7840270996094 5455.89013671875 283.8633117675781 17658.30078125 327.5133972167969 6693.4111328125 327.6888122558594 8523.4833984375 327.8241271972656 5743.7548828125 339.9367370605469 5696.55712890625 340.03173828125 12274.513671875 340.81103515625 5980.22314453125 340.86077880859375 33752.85546875 354.2161560058594 15143.01953125 END IONS BEGIN IONS TITLE=CCMSLIB00006677980 PEPMASS=429.155121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677980 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677980 SCANS=471 115.94733428955078 5043.96923828125 130.06626892089844 12636.0322265625 131.24337768554688 7138.98583984375 132.6925811767578 14247.0419921875 132.73451232910156 7040.3203125 132.74444580078125 5680.65966796875 132.75436401367188 7695.12939453125 132.763427734375 4862.2255859375 132.8192596435547 4784.599609375 132.84812927246094 5894.50439453125 150.51402282714844 5121.87060546875 186.02590942382812 4483.677734375 192.31324768066406 5306.7900390625 198.1963653564453 9279.6630859375 198.21292114257812 11938.0048828125 198.28524780273438 15228.8017578125 198.3577117919922 8798.734375 198.384033203125 8406.5869140625 198.43588256835938 7002.68017578125 198.46307373046875 8663.220703125 198.54196166992188 7205.3203125 198.77911376953125 6620.95068359375 198.92701721191406 5280.3828125 199.56796264648438 11076.8271484375 203.08291625976562 133702.515625 203.56236267089844 6003.10791015625 205.696044921875 8191.9736328125 206.84596252441406 6453.57666015625 225.0648651123047 441049.125 225.8384552001953 4934.15625 236.51861572265625 4429.92822265625 239.3570098876953 5795.65380859375 239.673095703125 5735.2978515625 260.3314208984375 9618.5166015625 265.7846984863281 5790.9326171875 271.1976623535156 10787.2646484375 272.0374755859375 4668.0029296875 273.6112365722656 7172.5537109375 278.30462646484375 5549.66796875 280.3846435546875 5845.57958984375 283.8622741699219 17440.859375 327.60675048828125 6752.0771484375 327.7657165527344 11407.23828125 327.9547119140625 9320.583984375 328.0844421386719 6227.849609375 340.0256652832031 16385.951171875 340.8509521484375 33017.62109375 340.9092712402344 5592.33203125 354.2197265625 11304.4951171875 391.7082824707031 5034.623046875 410.8170166015625 6839.52685546875 413.5445556640625 5483.44384765625 END IONS BEGIN IONS TITLE=CCMSLIB00006677981 PEPMASS=203.082916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677981 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677981 SCANS=473 52.51913833618164 5412.7548828125 55.54668426513672 7185.4951171875 55.549888610839844 5945.39697265625 55.55863952636719 21845.5546875 55.56290054321289 20426.048828125 55.56607437133789 18669.693359375 55.56898880004883 28214.72265625 55.570884704589844 26875.2421875 55.574790954589844 25946.1171875 55.57764434814453 19611.923828125 55.58224868774414 15336.537109375 55.58626937866211 35963.3671875 55.58906555175781 9798.1826171875 55.592647552490234 21161.953125 55.596221923828125 11599.1611328125 55.598758697509766 18190.12890625 55.60483169555664 7941.8701171875 55.61020278930664 19435.146484375 55.613216400146484 12538.462890625 55.621849060058594 20565.69140625 55.62545394897461 14086.732421875 55.62820053100586 8309.74609375 55.633209228515625 14091.5537109375 55.637657165527344 11919.927734375 55.640647888183594 5766.28662109375 55.64501190185547 11921.90234375 55.649658203125 9211.6328125 55.65675735473633 10386.33984375 55.68342971801758 4642.9716796875 55.69292449951172 4989.63330078125 56.51613998413086 4928.01513671875 56.589908599853516 4852.0625 67.1835708618164 4357.95654296875 69.14463806152344 4898.06494140625 71.356201171875 8289.5341796875 71.36177062988281 11982.3310546875 71.36626434326172 10922.1630859375 71.37516021728516 18502.1953125 71.37931060791016 18944.6328125 71.38386535644531 17566.0390625 71.39219665527344 13275.9326171875 71.39683532714844 18641.6015625 71.40592193603516 10232.2998046875 71.41067504882812 7426.9765625 71.41455078125 10609.140625 71.41740417480469 7130.69482421875 71.43111419677734 12196.6865234375 71.4358901977539 12089.91015625 71.4400634765625 4995.041015625 71.44253540039062 6323.31103515625 71.44722747802734 8030.39013671875 71.45368957519531 11233.6611328125 71.45796966552734 6496.24560546875 71.46739959716797 7502.27880859375 71.4749526977539 5956.8046875 72.00947570800781 33389.0703125 72.64667510986328 4908.90234375 74.025146484375 57698.34375 75.41120910644531 5287.69970703125 85.1727294921875 5437.17578125 85.19425201416016 4687.80859375 85.2022476196289 6960.77197265625 85.20832824707031 16098.6650390625 86.26254272460938 4716.27783203125 86.28569793701172 5317.63232421875 86.30899047851562 5271.93212890625 88.92636108398438 4786.396484375 95.00678253173828 9223.041015625 95.02017974853516 13466.55078125 95.03287506103516 13832.6171875 95.04621887207031 13863.9716796875 95.05293273925781 10777.0107421875 95.06636810302734 4662.9755859375 95.08307647705078 9826.1416015625 95.1082534790039 7685.89990234375 95.11286163330078 8976.349609375 95.1296157836914 4936.10107421875 95.13520812988281 7111.5361328125 95.13956451416016 5030.07763671875 95.16226196289062 5679.0 116.05094146728516 1557271.375 116.0683822631836 8366.1015625 116.0756607055664 8515.8486328125 128.05117797851562 18783.87890625 129.05838012695312 12219.37890625 130.06649780273438 35539.87109375 131.2114715576172 8089.24755859375 132.08209228515625 24678.1640625 132.70181274414062 6248.17236328125 132.7241668701172 10342.44140625 132.74742126464844 13207.0595703125 132.80960083007812 9931.302734375 132.89996337890625 6243.08447265625 142.06651306152344 563954.9375 144.04566955566406 10817.033203125 153.42575073242188 4990.0546875 157.07803344726562 23996.322265625 159.00732421875 6117.72607421875 159.01170349121094 9842.2744140625 159.03070068359375 9196.5625 159.0362091064453 12419.05859375 159.04254150390625 12905.3154296875 159.04847717285156 14242.296875 159.05484008789062 14889.7412109375 159.06060791015625 18373.107421875 159.0666961669922 19245.375 159.07235717773438 20045.703125 159.09304809570312 3324912.25 159.11557006835938 16282.5634765625 159.12110900878906 19932.326171875 159.1274871826172 15743.6513671875 159.1336669921875 13958.52734375 159.13900756835938 17396.869140625 159.14566040039062 11942.3837890625 159.1514434814453 11908.7509765625 159.1581268310547 9321.36328125 159.16354370117188 11426.4619140625 159.16940307617188 12173.591796875 159.1820068359375 7150.97509765625 159.18772888183594 9210.6845703125 166.6223907470703 8150.361328125 166.66322326660156 4723.20947265625 172.04078674316406 31943.1953125 173.04864501953125 31486.69140625 173.52752685546875 7045.263671875 185.0720977783203 20804.123046875 186.0562286376953 320877.625 192.27261352539062 12127.458984375 198.25100708007812 11302.470703125 198.2704315185547 4246.72314453125 198.28868103027344 12994.4189453125 198.36566162109375 6833.3466796875 198.40655517578125 14922.916015625 198.4499969482422 6473.2568359375 198.47390747070312 8671.484375 198.48622131347656 7730.77294921875 198.533447265625 7128.166015625 198.77809143066406 8636.982421875 199.56947326660156 10488.4169921875 205.0381622314453 24934.87109375 205.70687866210938 8214.0205078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677982 PEPMASS=407.173157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677982 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677982 SCANS=474 116.05018615722656 13040.9462890625 131.2252197265625 7566.42822265625 132.67263793945312 6598.55224609375 132.6896514892578 8774.55859375 132.6983184814453 5700.10986328125 132.71665954589844 15205.5048828125 132.74281311035156 9232.900390625 132.76210021972656 7982.44091796875 132.77049255371094 10445.349609375 132.78717041015625 6392.79296875 132.82034301757812 11095.451171875 132.86557006835938 6440.171875 132.87388610839844 4210.4560546875 137.70346069335938 6195.04736328125 142.06639099121094 33352.03125 142.50811767578125 4356.49072265625 145.63973999023438 5103.22998046875 157.4119873046875 4924.40283203125 159.0930633544922 103814.75 166.6205596923828 5880.607421875 169.64990234375 4857.41552734375 184.75399780273438 4655.599609375 186.05638122558594 14820.21484375 191.09080505371094 16095.546875 191.11019897460938 17566.578125 191.12307739257812 17972.591796875 192.29367065429688 8718.6396484375 198.17288208007812 4043.07763671875 198.1875457763672 4858.9638671875 198.20623779296875 9464.263671875 198.2509002685547 10447.6923828125 198.3013916015625 10482.7421875 198.32264709472656 12003.9736328125 198.3631134033203 11947.0517578125 198.41165161132812 11344.431640625 198.42959594726562 10045.8369140625 198.51129150390625 7990.517578125 198.6768035888672 5499.82861328125 198.7781982421875 8329.70703125 199.57005310058594 15500.0517578125 202.8079071044922 9350.6044921875 202.86119079589844 6882.763671875 202.8695526123047 10305.0966796875 202.88697814941406 7575.95166015625 202.89605712890625 9178.5009765625 202.9044189453125 8858.060546875 202.9213409423828 14382.8916015625 202.93174743652344 8735.54296875 202.94088745117188 9221.58984375 202.94805908203125 14165.0556640625 202.95703125 13676.8115234375 202.97450256347656 15403.4482421875 202.98333740234375 17424.318359375 202.9921875 18191.255859375 203.0012664794922 17918.68359375 203.0104217529297 19373.751953125 203.01832580566406 27162.865234375 203.02713012695312 27069.970703125 203.0360107421875 28397.728515625 203.04562377929688 26298.333984375 203.0521697998047 27935.44921875 203.08270263671875 5251248.0 203.12266540527344 37896.9453125 203.1322479248047 29242.189453125 203.14076232910156 26202.9453125 203.1495361328125 22232.92578125 203.15821838378906 20753.771484375 203.16748046875 16978.1328125 203.1753692626953 19959.48828125 203.18519592285156 13702.44921875 203.1934051513672 13569.6337890625 203.20172119140625 15131.8974609375 203.21163940429688 10224.830078125 203.2192840576172 12430.400390625 203.2288360595703 10137.419921875 203.23660278320312 11846.92578125 203.2541961669922 10599.951171875 203.27285766601562 6730.95654296875 203.28076171875 8413.20703125 205.7047119140625 7640.47802734375 239.56117248535156 5470.833984375 253.4525909423828 5034.0029296875 260.1656188964844 4555.537109375 260.3482666015625 11287.8623046875 271.1661682128906 14085.77734375 280.15814208984375 5657.14892578125 280.1873779296875 5268.50244140625 280.59112548828125 6256.8134765625 283.8614807128906 18614.884765625 319.38543701171875 5678.1171875 327.7872009277344 8895.16796875 327.9231262207031 4670.7666015625 340.04522705078125 14306.552734375 340.8369445800781 34335.59375 340.88458251953125 6651.9111328125 354.1742248535156 17355.32421875 410.7572021484375 7081.80517578125 416.23150634765625 6434.3369140625 END IONS BEGIN IONS TITLE=CCMSLIB00006677983 PEPMASS=429.155212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677983 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677983 SCANS=482 113.78646850585938 4745.64208984375 124.3637466430664 4436.447265625 128.1119842529297 4065.36474609375 130.0662841796875 9441.375 132.6999969482422 10796.798828125 132.7248077392578 4587.71435546875 132.7405548095703 11544.37890625 132.75833129882812 6727.60888671875 132.78970336914062 9692.9541015625 159.09048461914062 11708.5166015625 160.19981384277344 4549.84130859375 166.61865234375 6620.58154296875 191.0974578857422 19243.5390625 191.113525390625 20250.5078125 191.15565490722656 6390.99169921875 198.21067810058594 11620.15625 198.23049926757812 10539.421875 198.26255798339844 7467.51416015625 198.28707885742188 12203.1669921875 198.31614685058594 13883.6181640625 198.33961486816406 7657.0205078125 198.36712646484375 6367.8037109375 198.3846893310547 9129.09765625 198.46847534179688 4793.8095703125 198.54458618164062 7544.9912109375 198.64710998535156 5106.189453125 198.77842712402344 9945.3125 199.567626953125 13102.3173828125 203.08279418945312 164452.34375 205.7039794921875 7557.41552734375 225.0647430419922 517413.71875 260.34320068359375 10333.857421875 262.4493408203125 5377.4951171875 273.6121520996094 7293.89404296875 277.6806945800781 4666.7431640625 280.7991638183594 7669.31982421875 283.86328125 15140.7041015625 300.84283447265625 4756.6376953125 313.34930419921875 4534.00048828125 327.64678955078125 6141.69970703125 340.03704833984375 12664.3310546875 340.8238525390625 11218.1162109375 340.8525390625 28748.583984375 353.7266845703125 5540.93310546875 354.1554870605469 8268.349609375 423.4856262207031 5449.16064453125 END IONS BEGIN IONS TITLE=CCMSLIB00006677984 PEPMASS=203.082916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677984 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677984 SCANS=470 55.51062774658203 7538.0 55.51321792602539 7886.23046875 55.51971435546875 13120.0673828125 55.522857666015625 24936.904296875 55.52834701538086 7366.90234375 55.53040313720703 10361.6357421875 55.53506088256836 36272.26171875 55.54029846191406 29789.384765625 55.54358673095703 17078.908203125 55.547393798828125 12933.1435546875 55.54958724975586 18782.7890625 55.552364349365234 12573.982421875 55.55542755126953 14076.908203125 55.55997085571289 24487.53125 55.563663482666016 24153.044921875 55.568477630615234 15508.345703125 55.573490142822266 7168.0869140625 55.57687759399414 16049.220703125 55.57991409301758 17647.439453125 55.58696746826172 14315.234375 55.59119415283203 19513.658203125 55.599117279052734 14268.0908203125 55.60270690917969 19944.8359375 55.61128234863281 10370.5927734375 55.61475372314453 16444.427734375 55.62327575683594 11067.4306640625 55.626766204833984 11031.4521484375 55.63563919067383 8074.1728515625 67.06655883789062 5237.6416015625 71.29656219482422 7000.6162109375 71.30973052978516 10280.6728515625 71.31350708007812 12446.091796875 71.32795715332031 21573.95703125 71.33091735839844 19369.71875 71.33558654785156 6735.20166015625 71.3404541015625 16972.720703125 71.34562683105469 10601.7734375 71.3526611328125 8962.416015625 71.36517333984375 16742.955078125 71.36994934082031 11242.7509765625 71.37565612792969 12632.93359375 71.38501739501953 5034.978515625 71.39258575439453 11291.5869140625 71.3967056274414 7011.62353515625 71.40033721923828 6765.16796875 71.40394592285156 9589.46484375 71.40946197509766 10857.9716796875 71.41475677490234 5908.9208984375 71.41751861572266 4796.54345703125 71.42132568359375 7778.53466796875 71.43182373046875 6615.95947265625 71.43524932861328 6499.775390625 71.44893646240234 5110.46875 72.0096206665039 25732.23046875 74.02510833740234 70948.6484375 74.7111587524414 5025.27197265625 77.28312683105469 4047.985595703125 81.63819122314453 4712.7490234375 85.19062042236328 5058.5009765625 85.2052001953125 17278.60546875 85.21243286132812 6808.30322265625 94.93488311767578 5975.107421875 94.95366668701172 4106.7978515625 94.9616470336914 21219.85546875 94.97587585449219 14958.9033203125 94.9820327758789 7258.2216796875 94.9885025024414 9311.982421875 94.99626922607422 6627.3232421875 95.00389862060547 5624.29150390625 95.01322937011719 12175.7529296875 95.06216430664062 7444.98046875 95.07311248779297 8733.59765625 95.08876037597656 9150.375 95.10113525390625 5621.287109375 95.12128448486328 5841.115234375 99.25579071044922 4949.2734375 110.97700500488281 4811.7939453125 116.03062438964844 9983.8310546875 116.03807830810547 8543.3134765625 116.05094146728516 1701757.75 116.06468963623047 9571.7177734375 116.0684814453125 9589.15625 116.08261108398438 5622.74072265625 128.05076599121094 18445.189453125 129.05892944335938 11194.705078125 130.0665283203125 42144.3046875 132.08206176757812 20622.09765625 132.62120056152344 11786.099609375 132.63441467285156 6767.59619140625 132.66416931152344 10261.8408203125 132.67962646484375 5773.62353515625 132.70616149902344 7478.888671875 132.72450256347656 7274.47265625 132.740966796875 7969.99072265625 132.7854766845703 7191.650390625 142.0664825439453 600072.75 144.04588317871094 11279.3837890625 147.29566955566406 5321.9990234375 157.07688903808594 18241.37890625 159.0052032470703 13398.611328125 159.01803588867188 10610.7744140625 159.02395629882812 12927.6142578125 159.03060913085938 10403.412109375 159.0365447998047 12504.015625 159.0423126220703 14949.501953125 159.0486602783203 14808.60546875 159.0552215576172 16394.73046875 159.06019592285156 25210.44140625 159.06752014160156 17181.294921875 159.07252502441406 22314.201171875 159.09303283691406 3668002.0 159.11563110351562 18017.828125 159.12098693847656 24313.841796875 159.12747192382812 17245.68359375 159.133544921875 16513.109375 159.13931274414062 17986.861328125 159.14540100097656 13586.763671875 159.1512908935547 14611.7373046875 159.15757751464844 12201.5966796875 159.17532348632812 12066.017578125 166.6151123046875 9265.689453125 170.1402130126953 5226.7470703125 172.04049682617188 35019.7578125 173.04844665527344 29949.568359375 178.0045166015625 6200.30712890625 185.07205200195312 10962.0068359375 186.0562286376953 324823.6875 192.2664794921875 9740.8017578125 195.51524353027344 4701.19970703125 198.08740234375 6411.7822265625 198.10696411132812 9303.9833984375 198.12344360351562 5230.79833984375 198.1490020751953 9372.6904296875 198.1683807373047 6952.09619140625 198.1901397705078 13588.9658203125 198.2321319580078 10134.4912109375 198.27650451660156 7811.87060546875 198.30946350097656 15730.3837890625 198.3389434814453 5975.8212890625 198.3621368408203 7192.3125 198.39068603515625 7000.818359375 198.44683837890625 4562.6123046875 198.45681762695312 4854.580078125 198.78123474121094 6804.40185546875 199.56871032714844 11975.646484375 205.0387725830078 26378.693359375 END IONS BEGIN IONS TITLE=CCMSLIB00006677985 PEPMASS=407.173218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677985 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677985 SCANS=471 106.73662567138672 4411.7822265625 115.67880249023438 5034.6259765625 115.71067810058594 6949.62158203125 116.0507583618164 14431.2255859375 122.56401824951172 4577.14697265625 131.22914123535156 6001.4814453125 132.634765625 13135.462890625 132.6549072265625 7911.25 132.6832733154297 9135.8564453125 132.69776916503906 7878.5810546875 132.71958923339844 8358.3056640625 132.74415588378906 7736.13330078125 132.76190185546875 7150.42822265625 132.89561462402344 5386.11865234375 141.22633361816406 4447.783203125 141.59933471679688 4660.84912109375 142.00091552734375 5488.0439453125 142.06639099121094 36522.5703125 158.1453094482422 4780.0048828125 159.09307861328125 114482.765625 166.62472534179688 9794.931640625 179.65960693359375 4901.833984375 186.05615234375 7894.9013671875 191.10232543945312 21541.125 191.1144256591797 19907.81640625 191.12855529785156 16874.845703125 192.21688842773438 5155.541015625 192.29832458496094 8942.095703125 196.96725463867188 4945.52783203125 198.11972045898438 11558.4091796875 198.15167236328125 4471.9921875 198.16343688964844 14097.1689453125 198.1981964111328 16948.7890625 198.23023986816406 8896.115234375 198.26593017578125 12350.3486328125 198.28892517089844 6562.818359375 198.3152618408203 8992.6015625 198.3456268310547 9939.9150390625 198.39846801757812 6100.41650390625 198.4254608154297 5359.69921875 198.7799072265625 5359.7021484375 199.56997680664062 12871.748046875 202.81063842773438 5001.140625 202.816650390625 8445.572265625 202.83409118652344 9674.2568359375 202.86048889160156 8217.7802734375 202.8695526123047 9140.9697265625 202.89537048339844 11841.5419921875 202.90606689453125 8058.06201171875 202.9131317138672 10921.5009765625 202.9229278564453 9727.814453125 202.9310760498047 13534.22265625 202.93994140625 13270.3974609375 202.9480743408203 14903.025390625 202.9580078125 12101.080078125 202.96575927734375 16589.08203125 202.9759521484375 14096.1494140625 202.9829864501953 22417.0703125 202.99380493164062 15998.5810546875 203.00054931640625 25064.078125 203.00994873046875 22649.421875 203.01943969726562 24049.140625 203.0267791748047 35792.27734375 203.03695678710938 31042.3515625 203.044189453125 39837.78515625 203.05284118652344 28741.619140625 203.08273315429688 5848827.5 203.11477661132812 34382.4140625 203.1245574951172 30159.9375 203.13148498535156 42593.19140625 203.14288330078125 21442.046875 203.1490020751953 29574.822265625 203.15809631347656 25900.3046875 203.1692352294922 16961.50390625 203.17503356933594 25573.57421875 203.18630981445312 13305.3974609375 203.19285583496094 18502.427734375 203.20252990722656 13364.8212890625 203.21087646484375 13797.669921875 203.2194061279297 15530.9833984375 203.22854614257812 11378.2822265625 203.23703002929688 10923.306640625 203.24627685546875 9344.107421875 203.2548065185547 9744.94921875 203.2631072998047 10811.1142578125 203.2735137939453 7495.79296875 203.28030395507812 12282.759765625 203.33489990234375 5114.3359375 203.3418426513672 7864.9775390625 260.3543701171875 8358.884765625 271.1723937988281 15261.5107421875 275.16668701171875 5426.27490234375 277.46624755859375 5454.08740234375 280.3835754394531 5886.0244140625 281.1443176269531 4888.9169921875 281.2117919921875 5601.02587890625 283.86236572265625 13560.0986328125 302.8825378417969 5545.11181640625 327.6412658691406 4805.27587890625 340.0523681640625 13288.9697265625 340.8367004394531 34790.1484375 340.88397216796875 6052.42138671875 348.9761657714844 6104.04541015625 354.183349609375 13985.8515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677986 PEPMASS=429.154816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tryptophan_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tryptophan [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=6305.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677986 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677986 SCANS=479 106.4039077758789 4443.03662109375 112.954345703125 4319.11083984375 116.84210205078125 6038.89501953125 130.06715393066406 9286.7734375 132.62074279785156 6067.58447265625 132.63340759277344 6049.50537109375 132.65480041503906 12257.4404296875 132.67831420898438 5071.7294921875 132.6866455078125 7306.12548828125 132.69888305664062 7603.140625 132.71060180664062 9276.201171875 132.72401428222656 5548.90771484375 132.75733947753906 9475.123046875 137.7115478515625 4821.70068359375 141.68931579589844 5177.384765625 166.6295623779297 8224.1474609375 178.6300048828125 4950.4599609375 179.58831787109375 5846.08935546875 191.08544921875 19176.126953125 191.10342407226562 25123.232421875 191.19541931152344 5029.67822265625 192.27252197265625 7796.87548828125 198.103271484375 8446.5 198.125244140625 10989.458984375 198.15728759765625 12891.3828125 198.2045440673828 15389.5927734375 198.26866149902344 12051.4638671875 198.3194122314453 11793.552734375 198.34573364257812 9239.412109375 198.38607788085938 8228.2744140625 198.40037536621094 8251.2099609375 198.7811737060547 8236.017578125 199.56809997558594 10704.876953125 203.08277893066406 140813.671875 205.7166748046875 6517.47412109375 225.06475830078125 478905.5625 260.36090087890625 8697.1474609375 263.91143798828125 4545.35791015625 271.14007568359375 12156.5224609375 278.7371520996094 5631.82666015625 280.9594421386719 5030.39892578125 281.7742614746094 4778.0546875 283.864013671875 20455.6875 326.6415710449219 4829.20263671875 327.6280212402344 10431.47265625 327.7625427246094 8331.0849609375 331.33294677734375 6151.30859375 340.0601501464844 12935.0458984375 340.8460388183594 36091.06640625 354.1411437988281 14255.6787109375 404.3919982910156 5215.0595703125 407.2000427246094 4345.80712890625 439.25189208984375 5151.05224609375 END IONS BEGIN IONS TITLE=CCMSLIB00006677987 PEPMASS=180.066574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677987 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677987 SCANS=156 56.08842086791992 7410.7265625 56.09387969970703 7304.732421875 56.09708786010742 14198.017578125 56.100059509277344 21874.40625 56.10332489013672 9470.8720703125 56.10993576049805 24037.591796875 56.112186431884766 40546.83203125 56.11729049682617 10983.9970703125 56.11992645263672 21399.5703125 56.122833251953125 12121.6240234375 56.129180908203125 30798.640625 56.132598876953125 30962.779296875 56.13679504394531 16166.607421875 56.139976501464844 12437.3544921875 56.142372131347656 11883.4423828125 56.145259857177734 19417.7890625 56.1533203125 19057.17578125 56.15682601928711 7258.91845703125 56.1644172668457 17910.458984375 56.16679382324219 12794.79296875 56.16979217529297 8271.140625 56.17611312866211 14890.853515625 56.179344177246094 15277.39453125 56.18223190307617 9541.7744140625 56.184715270996094 7425.97998046875 56.188114166259766 13572.8662109375 56.191650390625 10612.576171875 56.19441223144531 5703.48388671875 56.196868896484375 7619.2236328125 56.20043182373047 7972.21728515625 56.206790924072266 6004.3916015625 61.4249267578125 4714.40087890625 65.89643859863281 4897.48193359375 67.6479263305664 4444.01708984375 72.05085754394531 10778.43359375 72.05479431152344 6501.880859375 72.06412506103516 6959.82373046875 72.06900024414062 22152.51171875 72.07230377197266 19199.986328125 72.07930755615234 9293.9755859375 72.082763671875 5562.82763671875 72.08699798583984 12642.4833984375 72.09391021728516 20222.330078125 72.0982894897461 13342.4794921875 72.10423278808594 10490.1923828125 72.10934448242188 12638.1767578125 72.11686706542969 10121.88671875 72.1297836303711 14302.0595703125 72.1391830444336 6929.60595703125 72.1432876586914 7299.05859375 72.14835357666016 13501.51171875 72.15724182128906 6828.052734375 72.16160583496094 6946.26513671875 72.16583251953125 11133.3115234375 72.17442321777344 6140.47412109375 72.18379974365234 8362.732421875 78.89319610595703 4527.4091796875 80.29924774169922 4533.962890625 85.21593475341797 5893.537109375 85.22280883789062 12422.6865234375 85.23174285888672 7436.7802734375 86.93294525146484 5699.2978515625 87.28677368164062 4605.61181640625 93.03495025634766 21780.09765625 95.9415512084961 9277.6201171875 95.94752502441406 14266.3974609375 95.9559326171875 8031.38037109375 95.96128845214844 5226.18505859375 95.97478485107422 14274.453125 95.98103332519531 12356.5537109375 95.98770141601562 5082.619140625 95.99419403076172 6504.45654296875 96.00425720214844 9128.8994140625 96.03633880615234 10678.1572265625 96.05038452148438 6917.99853515625 96.06398010253906 8826.548828125 96.09188079833984 10539.5830078125 96.1731185913086 5515.46044921875 96.5981216430664 5392.68701171875 101.8264389038086 4687.83837890625 112.78055572509766 5779.478515625 119.04995727539062 9729.6279296875 127.00990295410156 5196.33203125 130.3396759033203 4734.341796875 131.27098083496094 11422.724609375 133.99549865722656 5850.9638671875 134.00668334960938 5633.7265625 134.0401611328125 15076.8955078125 134.06861877441406 8395.2802734375 134.09619140625 6427.625 134.10635375976562 7733.8203125 134.14369201660156 7497.91748046875 134.14974975585938 7845.8447265625 134.190185546875 7200.30615234375 136.0776824951172 6958.48291015625 137.97816467285156 5074.521484375 146.039794921875 5130.6376953125 150.20663452148438 4538.42138671875 153.4945831298828 4623.72802734375 158.38192749023438 5598.4990234375 160.83572387695312 6273.0078125 161.35549926757812 5422.48291015625 163.04002380371094 122810.6328125 188.65274047851562 4983.353515625 192.36207580566406 10150.7216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677988 PEPMASS=361.141083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677988 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677988 SCANS=168 85.2297134399414 17322.9609375 87.52645111083984 4389.20703125 95.34160614013672 5211.3818359375 95.7929458618164 4751.78515625 95.95088958740234 9057.189453125 95.96389770507812 13958.37890625 95.9738540649414 10672.5751953125 95.98200225830078 5935.5263671875 95.99078369140625 16120.990234375 95.99681854248047 10924.7255859375 96.0119857788086 9875.6298828125 96.02154541015625 7634.81982421875 96.03644561767578 10564.79296875 96.06217193603516 8664.6044921875 96.08998107910156 7891.0927734375 100.07393646240234 4944.94140625 119.35417938232422 4259.5791015625 120.56468963623047 6091.7314453125 124.73197937011719 4872.009765625 131.272705078125 5153.2841796875 134.02005004882812 9414.5712890625 134.02943420410156 5432.27294921875 134.05374145507812 6995.740234375 134.06716918945312 15789.041015625 134.0996551513672 11184.0068359375 134.1175079345703 6070.53662109375 134.13922119140625 7089.96630859375 134.14476013183594 7415.76806640625 134.1684112548828 5633.650390625 163.04061889648438 36516.72265625 180.06655883789062 1143800.625 194.7915496826172 5167.57373046875 198.5409393310547 9806.283203125 199.30978393554688 11577.8876953125 200.17901611328125 7060.20849609375 200.21096801757812 6969.39453125 200.23153686523438 6563.54296875 200.2400360107422 6945.31884765625 200.2686767578125 14502.1220703125 200.30398559570312 7980.5986328125 200.32284545898438 13443.490234375 200.36326599121094 6156.6435546875 200.37698364257812 6720.9462890625 200.40476989746094 8990.2548828125 200.45822143554688 7378.7412109375 200.49728393554688 5263.7392578125 202.2425537109375 5171.49365234375 205.3046112060547 5932.646484375 209.95082092285156 4863.65283203125 235.5192413330078 5704.67578125 240.29379272460938 5794.3173828125 247.7187042236328 5573.5419921875 259.84246826171875 8592.53125 259.8639831542969 5505.935546875 268.0782165527344 6033.90576171875 271.2605895996094 9707.9384765625 273.10076904296875 5056.2802734375 279.0211486816406 5201.21142578125 279.55377197265625 5576.40673828125 283.6391906738281 5392.8857421875 283.86138916015625 12914.5712890625 286.9126281738281 4772.32958984375 311.4679870605469 5325.7705078125 330.9525146484375 6459.31884765625 331.0441589355469 7943.64990234375 331.1532897949219 10058.634765625 331.2666015625 5495.27734375 339.38427734375 15319.2392578125 340.9195251464844 34300.234375 342.0666809082031 5028.6171875 354.30059814453125 11967.0478515625 END IONS BEGIN IONS TITLE=CCMSLIB00006677989 PEPMASS=383.122528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677989 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677989 SCANS=147 95.91547393798828 5478.65478515625 95.92845916748047 8010.4697265625 95.93377685546875 11145.109375 95.9427719116211 9706.4599609375 95.94901275634766 10520.62109375 95.95628356933594 14236.177734375 95.96481323242188 10353.248046875 95.98035430908203 7571.72314453125 95.99002838134766 9180.990234375 96.02406311035156 8124.755859375 96.0491943359375 7690.22021484375 96.06399536132812 6017.18310546875 96.07780456542969 5407.3017578125 96.90800476074219 4797.0537109375 102.72566223144531 6480.08447265625 119.94268035888672 4771.4931640625 123.16922760009766 5041.14208984375 131.27243041992188 10205.029296875 133.9742889404297 8974.6796875 133.99278259277344 5990.78857421875 134.003662109375 11117.91015625 134.01779174804688 10173.0029296875 134.0518035888672 11471.76953125 134.0616455078125 7354.3759765625 134.09027099609375 6395.24951171875 134.1118927001953 6884.39111328125 134.1351776123047 6251.72412109375 141.31222534179688 5255.20947265625 143.0402374267578 4775.14013671875 163.04330444335938 5211.43212890625 165.05589294433594 4376.2685546875 166.2889862060547 6593.03564453125 170.0941619873047 5111.037109375 180.06655883789062 62274.375 192.36117553710938 12558.234375 198.549560546875 9094.3251953125 199.30987548828125 9230.48828125 200.13514709472656 6588.76953125 200.1587677001953 11028.3955078125 200.18707275390625 10382.3154296875 200.21385192871094 7629.04833984375 200.2458953857422 13479.302734375 200.31085205078125 9430.4755859375 200.33441162109375 8640.7958984375 200.39456176757812 9804.779296875 200.4375 7275.095703125 202.04833984375 136210.0625 205.29278564453125 6663.41748046875 211.54489135742188 4737.60791015625 221.49110412597656 5327.60205078125 241.56832885742188 5280.7626953125 242.7052001953125 6053.94970703125 259.82806396484375 9943.5166015625 271.2606506347656 15213.9345703125 278.66839599609375 6035.7626953125 280.3507995605469 4828.673828125 280.669677734375 5499.70849609375 280.85516357421875 6821.71142578125 283.8652038574219 16405.541015625 287.0328063964844 5895.92041015625 330.8487243652344 5867.19384765625 330.9326477050781 5618.24365234375 331.01287841796875 6431.56982421875 331.14581298828125 6230.90234375 339.3670959472656 14671.333984375 340.85736083984375 6359.86376953125 340.9156188964844 4495.25927734375 340.9652099609375 34739.80859375 354.2964782714844 15515.5791015625 382.1148986816406 5867.51611328125 END IONS BEGIN IONS TITLE=CCMSLIB00006677990 PEPMASS=180.066635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677990 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677990 SCANS=149 56.09187316894531 7846.07666015625 56.094146728515625 7780.5625 56.094913482666016 7738.439453125 56.10047912597656 9102.8056640625 56.10411071777344 25334.986328125 56.10710144042969 25767.63671875 56.11057662963867 9034.3232421875 56.11284637451172 18377.357421875 56.116119384765625 22396.283203125 56.11976623535156 26890.0234375 56.123870849609375 22596.28125 56.12898635864258 22146.353515625 56.13275146484375 21487.142578125 56.13575744628906 12837.2041015625 56.13691329956055 12617.8681640625 56.14044189453125 15876.8916015625 56.14292526245117 8767.595703125 56.14558410644531 16982.9375 56.14866638183594 16794.041015625 56.15230178833008 16981.798828125 56.157806396484375 8114.83251953125 56.16168212890625 14414.884765625 56.16738510131836 18261.408203125 56.17019271850586 11296.6630859375 56.17399597167969 6424.17138671875 56.179691314697266 16967.462890625 56.182315826416016 12342.556640625 56.18473434448242 5962.42041015625 56.19186019897461 15816.6435546875 56.194602966308594 12504.3310546875 56.20392990112305 11676.44921875 56.206199645996094 4601.35400390625 56.216163635253906 5474.2529296875 61.33555603027344 5170.6103515625 70.2591323852539 5281.7861328125 71.80503845214844 5214.591796875 72.00944519042969 6427.2109375 72.0561752319336 8227.4638671875 72.06077575683594 13855.0400390625 72.0737075805664 9072.169921875 72.07917022705078 19147.177734375 72.08716583251953 15157.400390625 72.09394836425781 11394.876953125 72.09857940673828 12002.009765625 72.10936737060547 15408.5068359375 72.11697387695312 12004.318359375 72.12213134765625 12375.560546875 72.1307601928711 13407.28515625 72.14007568359375 7877.01611328125 72.14900207519531 15836.7431640625 72.1584701538086 6067.58642578125 72.16674041748047 11732.775390625 72.18450164794922 11324.1328125 72.20044708251953 5611.26611328125 72.23724365234375 8016.31689453125 75.6646499633789 5669.71875 78.76811981201172 4851.5185546875 85.23345184326172 15475.267578125 85.2457275390625 7537.8232421875 85.50360870361328 5922.99560546875 91.8108901977539 4341.060546875 93.03473663330078 38583.16796875 95.92855834960938 5684.7890625 95.95512390136719 13868.7216796875 95.96231842041016 12330.865234375 95.9714584350586 4795.65087890625 95.97503662109375 6624.33056640625 95.98102569580078 8467.9765625 95.98545837402344 4432.9521484375 95.99922180175781 11019.57421875 96.01634216308594 8792.9365234375 96.03771209716797 11247.65625 96.05133819580078 5137.5927734375 96.06491088867188 11126.2998046875 96.08583068847656 5840.0849609375 96.09201049804688 7837.15234375 100.08546447753906 5508.4736328125 104.77227783203125 4850.51123046875 105.07308959960938 5951.27734375 119.0504150390625 40229.6015625 131.2715301513672 9071.912109375 134.00621032714844 6171.7451171875 134.02076721191406 10822.58984375 134.0423126220703 10061.9658203125 134.0688018798828 10275.056640625 134.08580017089844 9733.43359375 134.10888671875 8279.60546875 134.13327026367188 8700.453125 136.07699584960938 14515.8203125 137.4342803955078 6498.4853515625 157.4683074951172 5319.76708984375 163.0400390625 216443.75 166.2962646484375 6474.34423828125 166.822265625 4805.5576171875 192.36178588867188 7028.1708984375 END IONS BEGIN IONS TITLE=CCMSLIB00006677991 PEPMASS=361.140656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677991 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677991 SCANS=165 85.23905944824219 19168.166015625 95.9368896484375 8716.958984375 95.96746063232422 14669.265625 95.97810363769531 10391.48046875 95.98536682128906 8222.3076171875 96.00557708740234 9307.3583984375 96.01019287109375 7557.36767578125 96.0214614868164 9785.5947265625 96.0429916381836 8895.7919921875 96.04759216308594 7557.05078125 96.0689468383789 7400.09228515625 96.09591674804688 9621.8037109375 96.11743927001953 5768.07666015625 115.48548126220703 4661.09423828125 119.05078125 8226.3369140625 131.27061462402344 8647.8203125 134.0292510986328 12995.3232421875 134.04835510253906 7488.7900390625 134.0755615234375 7483.849609375 134.09071350097656 8770.962890625 134.1153564453125 6697.45458984375 134.14068603515625 7836.65673828125 134.1592254638672 4779.0634765625 135.96665954589844 4945.33203125 157.27915954589844 4829.6220703125 163.03976440429688 56664.51171875 180.00503540039062 8979.6396484375 180.0269012451172 10135.0673828125 180.03579711914062 6304.658203125 180.0413055419922 6630.36279296875 180.0665283203125 1580867.5 180.10714721679688 9406.837890625 186.26022338867188 4661.08203125 192.3625030517578 7174.4853515625 198.54180908203125 9193.275390625 199.31033325195312 12050.5791015625 200.1905517578125 8845.951171875 200.2123565673828 12548.6298828125 200.28689575195312 13427.708984375 200.35231018066406 9788.08203125 200.37799072265625 12578.259765625 200.4335174560547 10215.34765625 200.48033142089844 7071.96044921875 200.5131378173828 7302.56005859375 205.29898071289062 7161.7158203125 241.31854248046875 6242.45703125 253.0289764404297 5660.55078125 259.8304748535156 8656.46484375 259.8539123535156 5469.9912109375 271.2586364746094 16269.5087890625 277.1971130371094 4432.07275390625 277.9103088378906 5265.98681640625 280.7281799316406 5460.84814453125 283.8642883300781 15923.7294921875 302.5845947265625 4783.6962890625 331.0859680175781 6040.9599609375 331.2016296386719 5073.54638671875 339.3714294433594 12239.79296875 340.90435791015625 6424.375 340.95660400390625 33108.4140625 342.84136962890625 4802.416015625 348.3769836425781 7327.61376953125 354.2998046875 14916.4296875 359.1375427246094 4975.0830078125 END IONS BEGIN IONS TITLE=CCMSLIB00006677992 PEPMASS=383.122498 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677992 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677992 SCANS=136 95.93003845214844 5629.814453125 95.9352035522461 7481.3291015625 95.9392318725586 6521.69091796875 95.95984649658203 12567.6123046875 95.96480560302734 12868.7802734375 95.99308013916016 5630.4775390625 96.00172424316406 12209.9228515625 96.00763702392578 6741.630859375 96.0143814086914 11200.171875 96.02003479003906 5207.51318359375 96.03834533691406 6598.3330078125 96.06378936767578 10180.357421875 96.0901870727539 6015.98046875 96.094970703125 7035.76025390625 96.11872863769531 5150.826171875 115.20785522460938 4572.234375 115.65023040771484 4234.90576171875 131.27174377441406 7232.65869140625 134.0255584716797 13009.2783203125 134.07244873046875 12071.6904296875 134.0858154296875 8348.80078125 134.09640502929688 8012.5869140625 134.11195373535156 10984.4072265625 134.14739990234375 8922.08984375 134.184814453125 5969.4990234375 163.04042053222656 8283.8740234375 166.28285217285156 5679.400390625 173.43655395507812 4927.71630859375 173.60528564453125 7136.2275390625 180.06651306152344 116969.5859375 192.36746215820312 7002.3232421875 192.5464630126953 4824.93408203125 193.76275634765625 4386.79150390625 198.53939819335938 6318.67822265625 199.30770874023438 15007.9970703125 200.18392944335938 11246.154296875 200.27633666992188 13810.9306640625 200.30136108398438 10740.9580078125 200.3462677001953 12601.65625 200.36996459960938 7871.99658203125 200.42491149902344 7139.18701171875 200.4586181640625 6044.05029296875 200.5415802001953 5141.3271484375 202.0482940673828 208178.03125 205.28717041015625 8763.3974609375 217.4560089111328 4962.83642578125 251.90725708007812 5301.0615234375 259.81884765625 9644.404296875 271.2571105957031 9703.25390625 271.3127746582031 5235.80419921875 278.08660888671875 6117.5576171875 280.7850646972656 5079.80712890625 281.5959777832031 4772.2392578125 283.8642272949219 16978.341796875 314.8526611328125 5500.23681640625 328.1371154785156 4977.4560546875 331.06805419921875 9929.5556640625 331.3679504394531 5153.87939453125 339.354248046875 11114.9072265625 340.9364013671875 32435.521484375 354.295166015625 10616.939453125 354.3145751953125 11591.7001953125 384.61053466796875 6577.19775390625 END IONS BEGIN IONS TITLE=CCMSLIB00006677993 PEPMASS=180.066605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677993 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677993 SCANS=162 56.081974029541016 4653.37744140625 56.08564376831055 5673.90869140625 56.088340759277344 10870.5166015625 56.091243743896484 6461.04296875 56.094112396240234 11561.53125 56.09810256958008 21568.228515625 56.10031509399414 22016.986328125 56.10707473754883 16972.720703125 56.1107063293457 26268.85546875 56.112178802490234 27591.00390625 56.11430740356445 23819.904296875 56.11689376831055 12002.8505859375 56.11929702758789 23582.046875 56.12227249145508 24251.048828125 56.1246337890625 9562.3017578125 56.1276969909668 16080.060546875 56.132328033447266 13165.8671875 56.13591003417969 27533.427734375 56.13834762573242 15934.5234375 56.140865325927734 10517.6357421875 56.143795013427734 16029.525390625 56.148582458496094 15106.6796875 56.150272369384766 14317.69921875 56.15646743774414 17694.048828125 56.16316604614258 20624.193359375 56.16902542114258 13469.966796875 56.17290115356445 5696.73095703125 56.17542266845703 20137.9453125 56.180423736572266 9540.2138671875 56.18504333496094 6771.396484375 56.187652587890625 15257.6103515625 56.19231414794922 4380.45703125 56.19438171386719 6003.322265625 56.199954986572266 12398.6611328125 56.20345687866211 5331.01220703125 56.21202850341797 7290.95556640625 58.65549087524414 4861.3876953125 60.021549224853516 4749.9228515625 64.71735382080078 5079.3818359375 66.10685729980469 4283.99365234375 70.77426147460938 5134.9677734375 72.04714965820312 5872.1572265625 72.05216217041016 17226.20703125 72.0567398071289 7181.4345703125 72.06128692626953 10074.2431640625 72.06986999511719 21545.6953125 72.08001708984375 20536.970703125 72.08405303955078 13104.1298828125 72.09207916259766 11684.521484375 72.10078430175781 8920.28125 72.10447692871094 15802.748046875 72.11124420166016 6432.41552734375 72.11559295654297 10332.642578125 72.11882019042969 6577.85107421875 72.12553405761719 9609.5986328125 72.12869262695312 6667.244140625 72.1358871459961 14671.0830078125 72.14360046386719 10799.3984375 72.15380859375 11149.47265625 72.16182708740234 7502.591796875 72.17115020751953 8156.66357421875 72.20722198486328 5153.68359375 76.37545776367188 5242.560546875 82.57179260253906 5561.02978515625 85.23114013671875 13529.572265625 85.23649597167969 8284.80078125 85.24358367919922 8169.40185546875 88.57425689697266 5795.03173828125 95.91815948486328 9029.07421875 95.94513702392578 16227.1240234375 95.95189666748047 11707.4833984375 95.96041107177734 10689.87109375 95.96589660644531 11453.4130859375 95.98004150390625 7808.17333984375 95.99710845947266 8391.8203125 96.00728607177734 7752.9052734375 96.01981353759766 9709.9111328125 96.03085327148438 6938.3994140625 96.03591918945312 5334.14599609375 96.04673767089844 10048.0400390625 96.07376098632812 8828.78515625 96.12872314453125 6854.55810546875 102.72571563720703 7370.56884765625 104.1623764038086 5589.43896484375 104.88616180419922 5737.484375 119.0503921508789 8984.76953125 123.27948760986328 4127.1357421875 123.28455352783203 4068.315673828125 126.98933410644531 5112.02001953125 131.2705841064453 8740.4931640625 133.97158813476562 5773.560546875 133.99420166015625 11245.708984375 134.0063934326172 13605.021484375 134.0513916015625 12704.642578125 134.0736846923828 5041.0556640625 134.0829620361328 5502.00048828125 134.09815979003906 10657.9658203125 134.1172332763672 7754.427734375 134.14593505859375 6134.39404296875 134.16079711914062 8751.6298828125 136.0742645263672 5297.015625 140.2572479248047 4296.35205078125 142.03094482421875 4656.2587890625 143.3750762939453 6756.49658203125 144.35470581054688 5402.10546875 150.49058532714844 4994.22216796875 157.4668426513672 8685.8671875 163.0400848388672 52477.26953125 166.2924346923828 9698.310546875 168.58877563476562 4727.40576171875 168.65589904785156 6004.7265625 192.36192321777344 9455.431640625 193.80880737304688 4952.9326171875 END IONS BEGIN IONS TITLE=CCMSLIB00006677994 PEPMASS=361.14093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677994 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677994 SCANS=170 85.23531341552734 15545.734375 86.97679901123047 5530.88671875 95.93378448486328 5049.15771484375 95.93903350830078 6614.52197265625 95.96139526367188 15984.056640625 95.97415161132812 13386.353515625 96.00083923339844 6998.8876953125 96.0157699584961 13519.150390625 96.0296401977539 4985.49560546875 96.03295135498047 5130.6884765625 96.06510162353516 8296.12109375 96.09037017822266 6363.6923828125 96.11650848388672 4543.494140625 96.1201171875 4800.80908203125 102.72449493408203 4985.0888671875 118.71146392822266 6000.30078125 119.05037689208984 12073.4326171875 131.27102661132812 10116.0224609375 133.97207641601562 4607.21240234375 134.0167236328125 7753.14794921875 134.02822875976562 12209.578125 134.07351684570312 7511.07470703125 134.08364868164062 8423.38671875 134.10714721679688 7432.74609375 134.11996459960938 5695.68603515625 134.13719177246094 8204.3154296875 134.1820831298828 5133.58154296875 145.30621337890625 5319.6611328125 155.6595001220703 4739.46337890625 163.04006958007812 67485.515625 166.28956604003906 6818.34765625 178.96658325195312 5954.41015625 180.01210021972656 10741.5595703125 180.028564453125 7225.63818359375 180.03469848632812 10206.318359375 180.06661987304688 1806046.75 180.09437561035156 7080.88134765625 180.10047912597656 9828.9677734375 180.10757446289062 9627.033203125 180.11622619628906 5436.27490234375 180.12225341796875 6186.126953125 180.1383056640625 6296.27978515625 180.1437225341797 6663.92236328125 192.36178588867188 9574.505859375 198.53733825683594 9352.6513671875 199.30047607421875 12897.5283203125 200.19297790527344 11391.216796875 200.27578735351562 15676.033203125 200.33828735351562 8814.6279296875 200.3689727783203 11850.0625 200.3917999267578 9646.4033203125 200.45501708984375 9426.57421875 200.4709014892578 6074.68701171875 205.29428100585938 9692.6435546875 217.06187438964844 5457.9345703125 225.55474853515625 5009.77294921875 238.5084228515625 4881.232421875 240.43695068359375 4955.65576171875 255.22930908203125 4900.51025390625 259.8262634277344 10156.3291015625 271.2593688964844 18312.404296875 275.85015869140625 5020.072265625 280.4246826171875 5844.3486328125 283.8647155761719 17074.099609375 304.1912841796875 5746.2080078125 308.0015869140625 4979.6279296875 309.7059326171875 5803.70263671875 318.7667541503906 4762.01806640625 331.0608215332031 6030.44091796875 331.25445556640625 7658.66259765625 334.6831970214844 6340.62109375 339.3674011230469 13183.224609375 340.8277282714844 8854.2001953125 340.9427490234375 34142.875 354.2987365722656 16291.138671875 END IONS BEGIN IONS TITLE=CCMSLIB00006677995 PEPMASS=383.122681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_plasma_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677995 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677995 SCANS=142 95.95068359375 8506.8994140625 95.95375061035156 7825.76123046875 95.9623031616211 14440.58203125 95.97711181640625 9840.2177734375 95.98194885253906 8779.0517578125 95.9908218383789 5813.95849609375 96.0123062133789 11674.216796875 96.03520202636719 11924.580078125 96.04199981689453 13445.2431640625 96.05340576171875 7809.21630859375 96.06266021728516 7646.35205078125 96.07557678222656 7085.04638671875 96.10326385498047 10122.8037109375 96.1312484741211 8259.27734375 96.17618560791016 6410.48046875 110.74948120117188 4936.5390625 115.7112045288086 5564.8701171875 118.9079818725586 4969.888671875 126.37290954589844 6886.95751953125 131.3023681640625 8876.6708984375 134.0025634765625 4535.4267578125 134.01144409179688 5975.19580078125 134.025634765625 6583.30322265625 134.04672241210938 7024.23779296875 134.0537872314453 6126.388671875 134.0633544921875 7036.04638671875 134.06936645507812 6790.93212890625 134.08950805664062 5033.8935546875 134.10035705566406 5039.31591796875 134.12826538085938 12264.9765625 134.1362762451172 7993.8837890625 134.16526794433594 6059.73974609375 162.03033447265625 5373.67529296875 180.0665283203125 84065.5234375 187.03756713867188 4418.8046875 192.3948516845703 4584.55419921875 192.40805053710938 4691.39404296875 198.536865234375 7560.943359375 199.30267333984375 9105.16796875 200.1988067626953 8320.3017578125 200.23374938964844 10882.0751953125 200.26339721679688 7129.5791015625 200.276611328125 9620.61328125 200.3309783935547 12196.609375 200.36788940429688 14559.810546875 200.40121459960938 5867.50537109375 200.46083068847656 10517.6396484375 200.48471069335938 6603.69091796875 200.50811767578125 5964.09423828125 200.54177856445312 5489.43115234375 202.0483856201172 154743.390625 259.8274230957031 10373.6806640625 271.2996520996094 8410.251953125 271.333251953125 6274.73779296875 277.3038635253906 5672.88427734375 278.434814453125 4481.560546875 280.5211486816406 5763.64892578125 280.6497497558594 5624.6083984375 280.9175720214844 5144.10009765625 283.8623962402344 14201.6884765625 331.1614074707031 5442.82958984375 339.3689880371094 18080.013671875 340.9113464355469 34785.73046875 350.8979187011719 5439.484375 354.3575134277344 10309.00390625 384.62371826171875 5053.45703125 END IONS BEGIN IONS TITLE=CCMSLIB00006677996 PEPMASS=180.066833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677996 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677996 SCANS=162 55.48768997192383 11205.5517578125 55.48969268798828 11204.333984375 55.494056701660156 8755.52734375 55.499168395996094 22470.46875 55.50099182128906 25418.9765625 55.50389099121094 14724.1259765625 55.50617980957031 11373.0712890625 55.51002502441406 33225.94921875 55.51285171508789 26799.296875 55.52043914794922 17401.201171875 55.524356842041016 26349.017578125 55.527198791503906 15581.61328125 55.5305290222168 15282.7529296875 55.535831451416016 22492.41015625 55.538028717041016 22985.984375 55.544795989990234 11586.8232421875 55.54833221435547 12925.974609375 55.55265426635742 6570.0107421875 55.55770492553711 11316.5068359375 55.56209945678711 18296.67578125 55.574363708496094 22860.8125 55.58045196533203 5958.99365234375 55.58626937866211 18502.423828125 55.598453521728516 11432.6728515625 55.60498809814453 5945.78564453125 55.61030960083008 8593.119140625 71.2751235961914 5941.2890625 71.27786254882812 8195.275390625 71.28218841552734 13934.2822265625 71.28532409667969 5695.8623046875 71.29383087158203 16246.7080078125 71.29916381835938 24090.248046875 71.30729675292969 14777.4267578125 71.31149291992188 10010.46484375 71.3203353881836 15620.7197265625 71.32638549804688 11498.173828125 71.33045196533203 9102.900390625 71.33334350585938 15709.8125 71.34026336669922 5855.0830078125 71.34455108642578 6795.9609375 71.35334014892578 10572.2470703125 71.3577880859375 5306.7216796875 71.3668441772461 8733.7275390625 71.37129211425781 15453.65625 71.38417053222656 7301.38720703125 71.38880920410156 12753.3232421875 71.40644836425781 11060.81640625 71.4232177734375 5057.53662109375 72.00949096679688 157776.46875 74.02499389648438 31899.560546875 77.5779037475586 4917.8662109375 81.78866577148438 6069.7421875 85.18504333496094 8509.5244140625 85.19493865966797 18489.8125 86.21153259277344 5290.166015625 88.05083465576172 5750.634765625 93.03491973876953 877863.375 94.89942932128906 5563.55224609375 94.90271759033203 6546.44970703125 94.90984344482422 6969.5654296875 94.91844940185547 15973.408203125 94.92375183105469 12201.4228515625 94.93173217773438 12988.580078125 94.94140625 7342.88623046875 94.95220184326172 11516.0537109375 94.96040344238281 6716.6240234375 94.96723175048828 10610.5283203125 94.97132873535156 9846.0048828125 94.98954772949219 7137.19091796875 95.00501251220703 9219.2587890625 95.02261352539062 11738.80078125 95.03578186035156 4491.0146484375 106.04285430908203 66558.8984375 107.05062866210938 74199.234375 109.03076934814453 5481.19384765625 114.70326232910156 6031.5654296875 117.69759368896484 5037.3271484375 119.05059051513672 983936.1875 123.04559326171875 9484.228515625 125.83910369873047 4914.4521484375 132.5689239501953 9049.3115234375 132.57986450195312 9724.6220703125 132.59622192382812 7988.962890625 132.61163330078125 9273.927734375 132.6294708251953 7394.77880859375 132.661376953125 8503.2333984375 132.67822265625 5645.15869140625 132.6882781982422 5784.7470703125 132.7072296142578 6298.68310546875 132.7233123779297 5154.47509765625 134.06143188476562 57111.2890625 136.0771026611328 522729.125 141.31698608398438 6469.22705078125 162.05633544921875 59339.67578125 162.82264709472656 6376.87060546875 162.83035278320312 4941.17529296875 162.86671447753906 7365.05615234375 162.8743438720703 7093.7060546875 162.88607788085938 8791.482421875 162.89100646972656 7837.45947265625 162.90451049804688 9190.0673828125 162.90887451171875 7462.18505859375 162.92349243164062 10392.6787109375 162.9308624267578 9821.7919921875 162.942138671875 12193.876953125 162.94775390625 11005.427734375 162.9545135498047 14334.4794921875 162.96014404296875 12262.1982421875 162.9666290283203 13106.1572265625 162.97296142578125 15258.89453125 162.98072814941406 19868.28125 162.99215698242188 22389.90234375 162.9993896484375 29199.595703125 163.01124572753906 31147.1875 163.01564025878906 27054.267578125 163.0402374267578 5613559.0 163.06715393066406 26334.505859375 163.07421875 31328.35546875 163.08621215820312 24098.65234375 163.09307861328125 23188.068359375 163.10533142089844 18083.71484375 163.11204528808594 16243.3974609375 163.12457275390625 14834.4833984375 163.13491821289062 9846.041015625 163.14353942871094 13267.8125 163.15553283691406 8693.677734375 163.16741943359375 7146.943359375 163.1745147705078 8126.2236328125 163.18161010742188 8055.0244140625 163.18869018554688 5480.0947265625 163.20010375976562 6008.8515625 163.263671875 7412.3115234375 163.27459716796875 6423.64794921875 166.6385955810547 7949.09912109375 192.29161071777344 9596.8916015625 END IONS BEGIN IONS TITLE=CCMSLIB00006677997 PEPMASS=361.14093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677997 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677997 SCANS=163 85.17866516113281 13174.5771484375 94.855224609375 5171.927734375 94.87086486816406 9997.0869140625 94.89321899414062 14794.46875 94.89766693115234 13885.1708984375 94.90434265136719 10438.1474609375 94.9137191772461 7774.73486328125 94.9229736328125 5229.83056640625 94.92967987060547 11427.1923828125 94.93617248535156 12173.3056640625 94.9464111328125 8243.69921875 94.98888397216797 6653.92529296875 95.00082397460938 7103.544921875 95.01585388183594 9371.7763671875 95.02790832519531 8004.70068359375 95.36417388916016 4698.1875 119.04953002929688 10961.05859375 128.3350372314453 5072.1806640625 130.16287231445312 5420.5830078125 130.5606231689453 5218.787109375 131.2210693359375 7149.4091796875 132.5338897705078 12665.5625 132.57798767089844 12710.400390625 132.5871124267578 8870.8193359375 132.6236572265625 8507.4453125 132.64096069335938 6544.9462890625 147.06204223632812 4675.294921875 163.0402374267578 56671.76953125 179.96359252929688 4522.3310546875 179.96864318847656 6923.66943359375 179.9994659423828 5965.56640625 180.00621032714844 8226.12890625 180.01260375976562 13148.91796875 180.02166748046875 8348.115234375 180.02760314941406 11885.3291015625 180.03518676757812 12236.3662109375 180.04165649414062 13276.978515625 180.06674194335938 2334718.75 180.09420776367188 12558.70703125 180.10028076171875 13568.751953125 180.1077423095703 13043.3056640625 180.11569213867188 8129.62890625 180.1231689453125 7451.35107421875 180.12936401367188 9772.2587890625 180.13832092285156 5829.2197265625 180.1439208984375 8742.552734375 188.06146240234375 4738.107421875 191.08169555664062 13655.0791015625 191.09722900390625 22016.494140625 191.11070251464844 22265.2578125 191.12762451171875 20218.4140625 192.28541564941406 7580.720703125 197.96221923828125 12642.55859375 197.98062133789062 9444.8623046875 198.04119873046875 14470.71484375 198.0954132080078 5680.001953125 198.10626220703125 4781.59619140625 198.13328552246094 11453.05859375 198.15721130371094 7241.21142578125 198.2174530029297 6950.22314453125 198.2977752685547 6705.7421875 198.45999145507812 4791.10205078125 198.79493713378906 11491.3271484375 198.84413146972656 6069.97607421875 199.5908966064453 9807.6806640625 207.83692932128906 4766.53662109375 260.3727111816406 9980.40625 260.4421081542969 5959.439453125 271.1556091308594 13547.1005859375 280.82666015625 4820.12841796875 283.8639221191406 18830.21484375 308.5088806152344 6020.80908203125 317.624267578125 4599.79150390625 327.3575134277344 8439.212890625 327.39508056640625 9602.3876953125 327.5640563964844 6612.724609375 327.8847961425781 5317.78515625 340.07763671875 10588.5654296875 340.591796875 5169.52001953125 340.70635986328125 19993.658203125 340.7274169921875 21835.779296875 340.7650451660156 7936.4140625 354.1601867675781 12272.990234375 END IONS BEGIN IONS TITLE=CCMSLIB00006677998 PEPMASS=383.123169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep1.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677998 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677998 SCANS=167 95.01396942138672 5268.44873046875 95.02084350585938 5079.19580078125 95.02861022949219 6567.7802734375 95.03361511230469 7896.865234375 95.0488510131836 6373.66015625 102.7291030883789 4697.9453125 123.36988830566406 4280.63134765625 127.86151885986328 4458.4775390625 132.3409881591797 5130.822265625 132.48704528808594 6569.541015625 132.50270080566406 5057.36474609375 132.52406311035156 6692.48828125 132.52976989746094 6179.0205078125 132.55784606933594 7346.537109375 132.57421875 6514.6875 132.5847625732422 8081.30126953125 132.61013793945312 13377.05078125 132.63818359375 12317.779296875 132.64845275878906 7235.6591796875 132.65451049804688 5758.9384765625 132.68658447265625 6012.39111328125 132.69346618652344 4893.30126953125 133.81993103027344 6051.39599609375 138.1039581298828 6049.97265625 138.51649475097656 4934.5703125 150.76312255859375 5555.21826171875 163.03977966308594 30271.486328125 179.46795654296875 5595.14501953125 180.06674194335938 355906.65625 191.09866333007812 15506.3291015625 191.11563110351562 17487.5625 191.12852478027344 15511.3408203125 197.94056701660156 7128.6328125 197.95640563964844 14273.841796875 197.98715209960938 4934.11328125 197.99948120117188 5870.34130859375 198.02122497558594 6528.82568359375 198.03761291503906 10605.7158203125 198.06619262695312 9667.9541015625 198.0883331298828 7932.107421875 198.0988311767578 12419.94140625 198.11793518066406 6863.14990234375 198.1557159423828 8060.5625 198.18011474609375 5535.36328125 198.2379913330078 9565.3681640625 198.2542724609375 7665.59423828125 198.3209228515625 5379.99951171875 198.3342742919922 5027.39794921875 198.797119140625 7612.9228515625 199.5908203125 10360.5341796875 202.04849243164062 617806.5625 205.72256469726562 7322.3876953125 248.86151123046875 5511.0693359375 260.36322021484375 8270.591796875 265.3046875 4536.85498046875 271.17437744140625 10350.1767578125 278.88140869140625 6225.869140625 281.4018859863281 5445.806640625 281.76165771484375 5189.31005859375 283.8639831542969 22760.388671875 311.47857666015625 5124.7919921875 318.6541748046875 4916.0048828125 327.2065734863281 9798.2490234375 327.55401611328125 6753.4189453125 327.6016540527344 5349.951171875 340.0703125 10408.8193359375 340.72442626953125 29451.37890625 342.8611145019531 4631.4501953125 354.1811218261719 15042.216796875 END IONS BEGIN IONS TITLE=CCMSLIB00006677999 PEPMASS=180.067062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006677999 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006677999 SCANS=165 55.48011016845703 8494.763671875 55.486351013183594 8040.73681640625 55.49174499511719 17829.546875 55.494693756103516 28103.892578125 55.49808120727539 17938.484375 55.50392150878906 21457.123046875 55.5063591003418 25989.55859375 55.5093879699707 9178.4658203125 55.512325286865234 26484.564453125 55.51725387573242 9610.8310546875 55.521602630615234 45736.2734375 55.52422332763672 21558.126953125 55.5292854309082 13073.4462890625 55.53168869018555 11480.732421875 55.53459548950195 12929.6787109375 55.537689208984375 13057.7998046875 55.54611587524414 24094.736328125 55.54987716674805 7485.47509765625 55.55320739746094 6315.61181640625 55.55815505981445 20620.32421875 55.56520462036133 9022.0556640625 55.56807327270508 16050.9658203125 55.570526123046875 14976.341796875 55.577369689941406 12329.64453125 55.57975769042969 11711.7021484375 55.58256912231445 12393.859375 55.58857727050781 6605.71533203125 55.59145736694336 9433.3828125 55.59461212158203 8185.97705078125 55.5995979309082 7338.29345703125 56.485904693603516 5084.703125 58.64387512207031 5033.705078125 60.05075454711914 5620.59326171875 71.27388000488281 12575.8759765625 71.27853393554688 10812.828125 71.28276062011719 8740.626953125 71.2912826538086 22596.439453125 71.29988098144531 16936.28515625 71.3083267211914 15367.076171875 71.31302642822266 23816.302734375 71.32388305664062 9959.0703125 71.3286361694336 12472.2236328125 71.33123779296875 12127.76953125 71.3482437133789 14403.55859375 71.35684967041016 8677.4306640625 71.36637878417969 10911.353515625 71.37113952636719 5225.732421875 71.3757095336914 8386.58984375 71.3849868774414 8168.56884765625 71.39274597167969 6259.06689453125 71.40196228027344 6416.90869140625 71.41598510742188 5334.005859375 71.42499542236328 5176.77001953125 72.00949096679688 119989.46875 74.02508544921875 17328.0078125 81.56982421875 4951.99365234375 85.0205307006836 4782.9755859375 85.19239044189453 12943.9970703125 85.19710540771484 7285.92529296875 87.22897338867188 4629.03662109375 88.35188293457031 6161.14208984375 93.0349349975586 721492.125 94.89434051513672 8882.5 94.90796661376953 11279.9384765625 94.9148941040039 10887.0322265625 94.92141723632812 11232.841796875 94.93453979492188 15376.96875 94.94140625 9537.80078125 94.9517593383789 6711.04248046875 94.96479034423828 9603.54296875 94.97640991210938 6654.78076171875 94.99552154541016 12607.3388671875 95.00345611572266 7967.00439453125 95.02598571777344 8475.318359375 95.02865600585938 8118.0498046875 95.03704833984375 4964.62158203125 97.26606750488281 5338.95361328125 100.90670776367188 5103.27001953125 106.04276275634766 41979.4296875 106.8221435546875 5012.189453125 107.05055236816406 58486.52734375 114.46775817871094 5558.22412109375 119.05059814453125 798153.875 123.04549407958984 13161.802734375 124.37064361572266 3963.531982421875 124.37458801269531 4026.415283203125 131.22059631347656 6356.73681640625 132.56594848632812 11676.615234375 132.5735321044922 7144.47119140625 132.58935546875 11716.275390625 132.60671997070312 6235.466796875 132.62074279785156 8318.6689453125 132.63340759277344 10819.1318359375 132.64305114746094 8115.79052734375 132.65586853027344 8664.2265625 132.6693878173828 7023.96630859375 132.69529724121094 5361.2587890625 132.6986541748047 5379.8154296875 132.74208068847656 6699.578125 134.0613250732422 45106.43359375 136.07711791992188 443978.125 145.35308837890625 4982.556640625 162.0564422607422 39497.10546875 162.89169311523438 5360.1357421875 162.89926147460938 5327.501953125 162.9109344482422 8485.21875 162.91856384277344 8498.6357421875 162.9295654296875 9749.796875 162.93585205078125 8239.6328125 162.94854736328125 8820.57421875 162.96170043945312 13882.2373046875 162.97434997558594 14266.798828125 162.98654174804688 16565.876953125 162.9988250732422 19681.181640625 163.00634765625 22036.88671875 163.0177764892578 35070.83203125 163.040283203125 4524626.0 163.0681610107422 33246.8203125 163.07882690429688 18789.474609375 163.08688354492188 21748.759765625 163.09938049316406 16814.90625 163.11688232421875 9970.3681640625 163.13677978515625 8405.4833984375 163.14938354492188 7244.17041015625 163.1624298095703 7811.30517578125 163.174560546875 5346.0615234375 163.1790771484375 4724.97021484375 163.2317657470703 5096.12353515625 163.2364959716797 4350.0927734375 171.30438232421875 5183.25390625 180.05825805664062 5402.38134765625 192.27272033691406 6753.5986328125 192.2878875732422 6056.10888671875 END IONS BEGIN IONS TITLE=CCMSLIB00006678000 PEPMASS=361.141388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006678000 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006678000 SCANS=166 85.19609069824219 19049.4140625 86.09943389892578 4966.0703125 94.88383483886719 8735.8623046875 94.89246368408203 6577.3828125 94.90438842773438 7074.87158203125 94.91239166259766 11036.0693359375 94.92056274414062 13191.29296875 94.93135833740234 12961.32421875 94.94931030273438 13276.603515625 94.955810546875 6765.04248046875 94.96144104003906 8351.8408203125 94.97447204589844 7294.4560546875 94.99259948730469 8913.02734375 95.00747680664062 5867.45703125 95.02378845214844 8911.36328125 95.05072784423828 5361.001953125 96.2625732421875 4623.39697265625 131.21917724609375 5810.4189453125 132.51776123046875 6675.9033203125 132.56336975097656 9591.5458984375 132.58432006835938 7055.1796875 132.61349487304688 14410.9833984375 132.6297149658203 7871.5908203125 132.64907836914062 11223.888671875 132.67587280273438 6135.13525390625 132.6923065185547 11090.75 132.70895385742188 4990.24267578125 153.46949768066406 4863.2578125 155.99314880371094 4371.12109375 163.0408935546875 13511.0498046875 180.05044555664062 7753.67236328125 180.0668487548828 744300.1875 186.96812438964844 4935.67236328125 191.02731323242188 6867.10546875 191.09347534179688 22196.6875 191.1100616455078 24937.005859375 191.15304565429688 5595.87353515625 192.3056640625 4999.4638671875 198.0074005126953 8187.50146484375 198.02264404296875 10523.1982421875 198.04229736328125 5237.31787109375 198.0602569580078 12684.7939453125 198.09703063964844 15931.408203125 198.16091918945312 15831.3955078125 198.21087646484375 7137.4208984375 198.22215270996094 6408.92041015625 198.2425994873047 12179.5126953125 198.2758026123047 6588.900390625 198.3211212158203 6595.908203125 199.5861053466797 13679.4443359375 205.71421813964844 7035.29541015625 239.13795471191406 4664.681640625 255.89927673339844 4505.015625 260.35858154296875 10154.1826171875 271.15380859375 6497.939453125 271.1784362792969 8111.19775390625 279.5332946777344 5892.19287109375 280.3023986816406 5801.7509765625 283.863037109375 15328.05078125 327.4679260253906 10149.2568359375 327.5916442871094 8844.1337890625 327.6605529785156 5727.6904296875 330.3768310546875 5150.3017578125 340.05584716796875 11941.486328125 340.6798400878906 6325.9423828125 340.7835998535156 33472.8125 354.1507873535156 9332.8212890625 354.1854553222656 9984.6455078125 END IONS BEGIN IONS TITLE=CCMSLIB00006678001 PEPMASS=383.122925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep2.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006678001 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006678001 SCANS=162 95.0080337524414 5953.3388671875 95.01614379882812 7616.423828125 95.02727508544922 9892.337890625 95.04985046386719 4787.30859375 95.05368041992188 4956.37451171875 95.0733642578125 6577.087890625 95.10208129882812 6345.04345703125 95.12652587890625 4141.40673828125 112.38119506835938 4768.47119140625 132.5707244873047 10083.0166015625 132.57962036132812 5999.9521484375 132.59173583984375 8171.56298828125 132.61793518066406 6021.69970703125 132.63687133789062 9159.2490234375 132.6563720703125 8615.49609375 132.68362426757812 12037.5888671875 132.69122314453125 10401.1201171875 132.72952270507812 6189.8642578125 133.46044921875 4257.11181640625 151.76707458496094 5059.6220703125 163.03968811035156 26408.595703125 166.63143920898438 6518.58935546875 168.96969604492188 4631.0830078125 173.5429229736328 5309.85400390625 180.06671142578125 320393.625 191.09039306640625 19298.275390625 191.10899353027344 21496.470703125 191.11669921875 21725.794921875 191.13563537597656 15876.94140625 192.28904724121094 6680.4306640625 198.0076141357422 7736.70556640625 198.026123046875 12148.3876953125 198.03408813476562 10924.0517578125 198.0576934814453 7853.67041015625 198.06455993652344 8117.677734375 198.1094512939453 11538.5771484375 198.17474365234375 12774.9208984375 198.20196533203125 13482.501953125 198.21823120117188 9593.8662109375 198.24481201171875 5560.4052734375 198.3120880126953 8153.2626953125 198.32374572753906 8776.1552734375 198.39041137695312 5468.06005859375 198.47596740722656 5213.5703125 198.5121612548828 5245.37158203125 198.7893829345703 8192.8828125 199.58419799804688 11268.0380859375 202.04849243164062 553988.5 203.7326202392578 5071.9443359375 205.71275329589844 6760.43994140625 217.67138671875 4639.32275390625 233.06837463378906 6700.134765625 238.24464416503906 6007.015625 238.27651977539062 5492.5556640625 238.949462890625 5184.24462890625 260.36187744140625 12666.8173828125 271.160400390625 17940.4453125 273.61492919921875 7755.50048828125 280.1958923339844 7666.56787109375 280.473876953125 5682.419921875 280.77001953125 6070.9033203125 281.3118591308594 6128.67822265625 283.8612976074219 14012.4267578125 327.3075256347656 6367.60791015625 327.3939514160156 5425.412109375 327.4786376953125 8333.1357421875 327.7247314453125 5990.00439453125 327.8849792480469 5078.974609375 340.0635986328125 10572.828125 340.7671813964844 31577.2421875 340.81768798828125 5731.41064453125 340.87640380859375 5906.169921875 354.1669616699219 15115.9326171875 390.4570617675781 4849.69580078125 END IONS BEGIN IONS TITLE=CCMSLIB00006678002 PEPMASS=180.066818 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006678002 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006678002 SCANS=161 55.47062683105469 7764.13671875 55.47893142700195 7117.6552734375 55.485557556152344 25394.48046875 55.48813247680664 15039.12109375 55.490745544433594 9074.7314453125 55.492942810058594 20259.2890625 55.496822357177734 29388.177734375 55.499969482421875 7107.5859375 55.501983642578125 5719.51171875 55.505332946777344 19668.068359375 55.508338928222656 21625.427734375 55.511634826660156 19597.98828125 55.515560150146484 19572.849609375 55.518402099609375 21500.890625 55.52130889892578 17156.689453125 55.52505874633789 7333.2197265625 55.52762222290039 11505.671875 55.5303955078125 20487.318359375 55.5355339050293 23944.453125 55.539588928222656 14222.8798828125 55.54296875 15405.439453125 55.54739761352539 17587.82421875 55.5523796081543 11114.30859375 55.55581283569336 13167.9912109375 55.55931854248047 10166.6318359375 55.56477355957031 10284.0615234375 55.56761169433594 12423.1689453125 55.57097625732422 6724.3193359375 55.576698303222656 12702.783203125 55.58013916015625 11423.4873046875 55.588768005371094 8244.0224609375 55.59258270263672 10726.025390625 55.6011962890625 6354.82958984375 55.60415267944336 5582.5126953125 59.546836853027344 4380.22509765625 64.4911117553711 6297.6826171875 69.71499633789062 5642.77978515625 71.24922943115234 5732.857421875 71.25577545166016 7020.5732421875 71.26133728027344 12397.5341796875 71.2659912109375 12834.94921875 71.27304077148438 12578.6298828125 71.27851867675781 19539.07421875 71.28211975097656 13615.4501953125 71.29106903076172 15626.662109375 71.29651641845703 9480.8583984375 71.30134582519531 13113.5419921875 71.3064956665039 11467.4013671875 71.31317901611328 7851.19580078125 71.31881713867188 9574.2255859375 71.32372283935547 11723.296875 71.32747650146484 9518.6640625 71.33522033691406 15527.2802734375 71.34193420410156 6611.73779296875 71.34575653076172 7071.53173828125 71.35215759277344 10759.412109375 71.35659790039062 7479.923828125 71.3602523803711 9391.4990234375 71.36912536621094 6105.71044921875 71.3741683959961 7761.5634765625 71.38297271728516 4413.8212890625 71.39093780517578 7475.3916015625 72.00947570800781 20685.8125 74.8306884765625 5292.9091796875 82.42394256591797 5014.57763671875 85.1958236694336 4550.59130859375 85.20197296142578 16673.826171875 93.03488159179688 120411.9765625 94.31168365478516 4470.84423828125 94.88180541992188 7071.505859375 94.888916015625 7915.966796875 94.89595031738281 14125.431640625 94.90360260009766 7605.86572265625 94.91207122802734 8688.419921875 94.91993713378906 8609.1337890625 94.9306869506836 5042.21142578125 94.9432373046875 8705.837890625 94.95177459716797 13293.5048828125 94.96070861816406 7853.02392578125 94.96641540527344 8807.48828125 94.98202514648438 10947.70703125 94.99211120605469 8265.806640625 95.00143432617188 5424.29833984375 95.01020812988281 6564.025390625 95.03751373291016 7471.0888671875 95.06362915039062 4447.93994140625 107.0509033203125 6718.74853515625 108.74961853027344 4350.46142578125 119.05055236816406 125890.3203125 132.49588012695312 6640.345703125 132.52593994140625 6675.27978515625 132.53802490234375 6107.80859375 132.5467071533203 4873.73681640625 132.5563507080078 9064.869140625 132.5702667236328 10025.8916015625 132.62322998046875 11265.466796875 132.66966247558594 6850.8173828125 132.69696044921875 5721.57177734375 133.77232360839844 5841.5 134.0613555908203 8673.205078125 136.07693481445312 66096.359375 137.71092224121094 5390.01953125 146.36761474609375 5403.6875 150.5021209716797 5395.43310546875 163.0402069091797 790437.25 166.6279754638672 7590.76220703125 171.4083251953125 4609.30029296875 173.5464324951172 6550.25732421875 179.5931854248047 5957.521484375 184.10845947265625 4810.12451171875 192.29388427734375 8289.447265625 END IONS BEGIN IONS TITLE=CCMSLIB00006678003 PEPMASS=361.141327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-H]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006678003 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006678003 SCANS=163 85.19210815429688 5856.89697265625 85.20543670654297 16157.2666015625 85.90814971923828 4949.27490234375 88.34891510009766 5924.80859375 88.54798126220703 6890.1611328125 94.85155487060547 5105.67138671875 94.85604858398438 6696.0400390625 94.8778305053711 9744.953125 94.88359069824219 15029.3759765625 94.89098358154297 8965.001953125 94.89749908447266 13299.0654296875 94.9183349609375 7152.66845703125 94.92453002929688 10921.60546875 94.93827056884766 10336.44921875 94.95035552978516 9241.60546875 94.96614074707031 6609.3408203125 94.96931457519531 5973.94091796875 94.97520446777344 5660.48046875 94.98367309570312 9279.904296875 94.9887924194336 8151.2900390625 95.01109313964844 6848.20458984375 95.0160140991211 5109.1796875 111.61516571044922 5917.81884765625 114.46934509277344 4752.2041015625 119.05033111572266 12110.146484375 132.51095581054688 8525.013671875 132.52401733398438 11726.47265625 132.54100036621094 5175.83935546875 132.55459594726562 7769.28515625 132.56959533691406 11241.1923828125 132.58026123046875 9702.1181640625 132.63168334960938 9905.625 132.67904663085938 6439.12109375 132.7178497314453 6017.1474609375 137.0625762939453 4903.41015625 144.79818725585938 4371.3193359375 151.92147827148438 4417.02392578125 157.4176483154297 5237.7666015625 163.04066467285156 51971.80078125 166.63613891601562 8427.30859375 180.00616455078125 7595.63232421875 180.01307678222656 10043.5849609375 180.02052307128906 12249.5986328125 180.0282440185547 10445.6708984375 180.0348358154297 14958.3740234375 180.04214477539062 10963.669921875 180.0668182373047 2318514.0 180.1072540283203 17644.3359375 180.1163787841797 7899.96337890625 180.12216186523438 11313.8681640625 180.13641357421875 10240.037109375 192.30445861816406 8566.40625 197.92771911621094 4734.1337890625 197.9464111328125 12745.97265625 197.9640350341797 6336.40966796875 198.03128051757812 15612.716796875 198.09518432617188 11420.720703125 198.123779296875 7604.7734375 198.1475067138672 12563.126953125 198.2104949951172 8014.7509765625 198.22872924804688 6912.783203125 198.78269958496094 6041.42431640625 199.5787353515625 11632.556640625 210.43899536132812 5187.52685546875 233.2646484375 4785.82373046875 260.3741149902344 9573.0244140625 271.1809997558594 16964.029296875 272.1439208984375 5617.05517578125 278.7528381347656 5499.4404296875 280.3110046386719 6512.5458984375 283.8632507324219 22044.822265625 327.15777587890625 6253.85546875 327.34881591796875 9058.0390625 340.0792541503906 12541.6005859375 340.8215026855469 32880.578125 354.1952819824219 14661.689453125 END IONS BEGIN IONS TITLE=CCMSLIB00006678004 PEPMASS=383.123077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=c046ed17a82141bda2b2ddd7a5ea91de/compound_tyrosine_urine_neg_rep3.mzML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-NUTRI-METAB-FEM-NEG NAME=tyrosine [2M-2H+Na]- PI=Ulaszewska DATACOLLECTOR=Marynka Ulaszewska SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057.0 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006678004 USI=mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006678004 SCANS=168 95.0262222290039 9319.6787109375 95.0361099243164 5065.63427734375 95.04574584960938 6802.8525390625 95.05349731445312 7277.2197265625 95.0643310546875 6968.7177734375 95.07304382324219 5705.03271484375 95.11975860595703 5710.60986328125 111.5615005493164 6751.12890625 113.85942840576172 4672.80908203125 125.99420928955078 5128.046875 130.49932861328125 4722.71435546875 130.91558837890625 5609.9970703125 131.2203369140625 7242.83349609375 132.5971221923828 8209.3408203125 132.6094512939453 10188.599609375 132.65219116210938 12741.7861328125 132.6873016357422 7702.29052734375 132.74404907226562 5911.54443359375 139.69192504882812 4493.6787109375 144.4591522216797 5290.57373046875 144.79991149902344 4241.8544921875 157.49566650390625 5322.71533203125 163.04000854492188 34056.27734375 166.6337432861328 6678.2470703125 180.06675720214844 303248.3125 191.02879333496094 5204.82763671875 191.07254028320312 9878.77734375 191.091064453125 16433.361328125 191.10816955566406 22322.173828125 191.1392822265625 13771.2119140625 192.28778076171875 8037.46875 195.27615356445312 5863.31396484375 198.067138671875 11976.4013671875 198.08920288085938 5346.20361328125 198.15130615234375 15372.0234375 198.2169952392578 14048.0263671875 198.24078369140625 8333.3759765625 198.2578582763672 4137.88671875 198.2978057861328 9878.1474609375 198.32565307617188 6241.70068359375 198.37757873535156 4663.162109375 198.45773315429688 4414.2646484375 198.7325439453125 5829.33203125 198.78248596191406 8112.29248046875 199.4150848388672 6563.744140625 199.57830810546875 14258.8515625 202.04859924316406 599488.5625 205.7172393798828 9161.8251953125 260.36370849609375 9135.107421875 266.726806640625 5858.47705078125 271.1530456542969 11695.7099609375 273.6114196777344 7710.41015625 283.86334228515625 17793.228515625 327.3578186035156 6222.53369140625 327.3982849121094 5691.76025390625 327.492431640625 7315.373046875 327.6798095703125 6684.9013671875 327.7496032714844 6080.89306640625 340.06298828125 12222.8642578125 340.7900085449219 33423.70703125 354.1593933105469 13574.5810546875 375.0799255371094 5027.958984375 381.3453369140625 4986.3720703125 387.8894958496094 6011.54150390625 END IONS