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188.09169006347656 146344.234375 202.10736083984375 887897.1875 220.11805725097656 28157.16796875 END IONS BEGIN IONS TITLE=CCMSLIB00013641207 PEPMASS=202.107423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl homoserine [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-2-6(12)5-8(13)10-7(3-4-11)9(14)15/h6-7,11-12H,2-5H2,1H3,(H,10,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=WXYSRVITNOSZDV-MLWJPKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641207 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641207 SCANS=1083 51.31268310546875 1119.1663818359375 52.26246643066406 1160.016845703125 55.892799377441406 989.427001953125 56.05022430419922 4450.08984375 56.95874786376953 871.1558227539062 60.968040466308594 1038.96044921875 74.02426147460938 5237.13330078125 74.0606918334961 8224.1298828125 84.04486083984375 2760.670654296875 84.08120727539062 5133.6513671875 85.69125366210938 974.76611328125 100.03961944580078 3683.880126953125 102.05538940429688 16554.017578125 107.08567810058594 1272.9464111328125 108.05924224853516 1249.6207275390625 116.07093811035156 40406.65625 119.36409759521484 1131.879150390625 128.03395080566406 7820.0361328125 128.06167602539062 1600.7779541015625 128.07069396972656 27127.22265625 130.08651733398438 3123.5673828125 132.96971130371094 1540.627197265625 146.0811309814453 105112.8984375 149.0967254638672 3107.628173828125 150.9793243408203 1285.769775390625 167.10643005371094 4537.95458984375 174.07608032226562 25910.12890625 202.10743713378906 15528.564453125 END IONS BEGIN IONS TITLE=CCMSLIB00013641214 PEPMASS=248.113013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl L-2-aminoadipic acid [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-6(12)5-8(13)11-7(10(16)17)3-2-4-9(14)15/h6-7,12H,2-5H2,1H3,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=ZJLRBYATUBFDFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641214 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641214 SCANS=1296 50.36992263793945 1221.4332275390625 56.05042266845703 21675.32421875 59.01362609863281 1231.9283447265625 59.751869201660156 1177.935791015625 68.22522735595703 1203.6561279296875 70.06587982177734 10971.44921875 71.04987335205078 1842.0604248046875 82.0294189453125 28190.875 84.04505920410156 205344.609375 84.0814208984375 16597.28125 93.66015625 1249.699462890625 98.060546875 66417.9296875 99.0446548461914 1423.5556640625 100.03971099853516 5991.3876953125 110.02423858642578 3428.847412109375 112.07608795166016 19469.83203125 114.0553207397461 132260.71875 116.07093811035156 19409.681640625 128.034423828125 18524.376953125 128.07073974609375 283780.75 135.11709594726562 1536.21826171875 142.04995727539062 237803.53125 144.06556701660156 175939.28125 151.11228942871094 1922.0582275390625 156.0654754638672 116799.1875 172.0970001220703 4864.61572265625 174.0760498046875 100213.3359375 188.09173583984375 158782.921875 202.0705108642578 5996.9794921875 202.1262969970703 1901.5703125 208.09161376953125 1556.0875244140625 213.14862060546875 2570.766845703125 213.1852264404297 2558.822021484375 216.08656311035156 68334.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013641215 PEPMASS=270.095273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl L-2-aminoadipic acid [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-6(12)5-8(13)11-7(10(16)17)3-2-4-9(14)15/h6-7,12H,2-5H2,1H3,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=ZJLRBYATUBFDFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641215 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641215 SCANS=1308 72.12144470214844 1257.4515380859375 105.53422546386719 1390.3316650390625 151.07611083984375 1732.465087890625 235.13282775878906 1965.379150390625 265.866455078125 1566.5770263671875 270.0941467285156 6923.7236328125 270.1761779785156 1966.0467529296875 270.3147888183594 1682.6925048828125 END IONS BEGIN IONS TITLE=CCMSLIB00013641216 PEPMASS=265.139694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl L-2-aminoadipic acid [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-6(12)5-8(13)11-7(10(16)17)3-2-4-9(14)15/h6-7,12H,2-5H2,1H3,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=ZJLRBYATUBFDFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641216 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641216 SCANS=1205 50.34137725830078 1105.7808837890625 51.84333038330078 1222.2762451171875 55.018741607666016 7663.87060546875 55.68169403076172 1219.033447265625 56.047733306884766 1637.8038330078125 56.05036544799805 24262.25390625 69.03447723388672 2895.67431640625 70.0659408569336 11104.119140625 71.04983520507812 5189.17138671875 75.5085220336914 1342.8648681640625 82.02937316894531 1377.22412109375 84.08152770996094 18025.150390625 87.04459381103516 8958.0869140625 96.04496765136719 14082.6376953125 98.06053161621094 359118.9375 98.09685516357422 2892.40966796875 99.04450225830078 7099.01416015625 100.03982543945312 2792.405517578125 101.06011962890625 3508.578857421875 113.05994415283203 2994.811279296875 124.0393295288086 7901.64013671875 126.0914077758789 24720.67578125 128.07073974609375 211098.53125 130.0863494873047 243356.890625 142.04994201660156 30215.599609375 144.06556701660156 101370.3828125 156.0654296875 174069.640625 158.03688049316406 4609.83203125 170.04464721679688 3644.834228515625 170.08103942871094 75810.875 172.0961151123047 7092.34033203125 174.076416015625 7384.27001953125 188.09170532226562 37933.80859375 201.0426788330078 3184.37890625 202.07064819335938 15494.0927734375 202.1072540283203 363856.5 203.5832061767578 1471.021728515625 211.68948364257812 1664.457275390625 216.0865478515625 100166.578125 230.10186767578125 7476.67724609375 233.06890869140625 2129.468994140625 243.78372192382812 1513.5924072265625 248.1130828857422 22385.205078125 265.1399230957031 2194.24560546875 END IONS BEGIN IONS TITLE=CCMSLIB00013641219 PEPMASS=300.0844 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl L-2-aminoadipic acid [M+K]+ [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-7(13)6-9(14)12-8(11(17)18)4-3-5-10(15)16/h7-8,13H,2-6H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=QCFVBKCQSBBWMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641219 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641219 SCANS=1427 50.16102600097656 1022.01220703125 54.37870407104492 1138.511962890625 54.416160583496094 1083.2523193359375 66.23221588134766 1078.256591796875 69.85498809814453 1290.6800537109375 74.44686889648438 1304.248046875 75.37923431396484 1144.6063232421875 83.9620132446289 1288.2384033203125 89.060302734375 11207.8251953125 110.99407196044922 1403.5797119140625 127.55548858642578 1316.847412109375 127.91871643066406 1533.005859375 130.9477081298828 1393.3720703125 133.08570861816406 8135.1767578125 135.07847595214844 1545.86767578125 177.1118927001953 2845.734130859375 283.17523193359375 5067.5400390625 END IONS BEGIN IONS TITLE=CCMSLIB00013641220 PEPMASS=279.155176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl L-2-aminoadipic acid [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-7(13)6-9(14)12-8(11(17)18)4-3-5-10(15)16/h7-8,13H,2-6H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=QCFVBKCQSBBWMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641220 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641220 SCANS=1413 53.03961944580078 2280.167724609375 54.03472137451172 2357.21240234375 55.01869583129883 78990.359375 55.055118560791016 9977.9580078125 56.04761505126953 5184.21630859375 56.05036544799805 105861.8203125 56.425235748291016 2310.09375 57.07084655761719 2643.657470703125 58.065956115722656 8716.599609375 59.01407241821289 21091.09765625 67.05506896972656 2261.56591796875 69.03433227539062 23612.69921875 69.43883514404297 2240.310791015625 70.06591033935547 61332.1640625 70.46418762207031 2512.64794921875 70.64572143554688 2103.580078125 71.04991149902344 40080.140625 72.08149719238281 6649.75439453125 72.52101135253906 2297.966796875 74.09711456298828 3224.76513671875 80.05003356933594 7522.51611328125 80.94853210449219 2756.1142578125 81.0341567993164 7013.69384765625 82.02937316894531 67454.1640625 82.0657730102539 8336.47265625 84.08141326904297 236291.59375 85.0652847290039 3502.117919921875 87.04466247558594 45467.15625 88.03964233398438 4578.94140625 96.03866577148438 4849.12451171875 96.04487609863281 133243.53125 98.06053161621094 2069030.125 98.09674835205078 32233.181640625 99.04441833496094 47823.2109375 100.03970336914062 21352.353515625 101.04827880859375 2957.932861328125 106.0292739868164 15914.185546875 108.04427337646484 3732.70458984375 112.07603454589844 163120.125 113.0599365234375 26521.857421875 114.05525970458984 1286496.625 115.07559967041016 11319.5517578125 117.0549545288086 4660.72119140625 124.0393295288086 78830.2421875 126.05487823486328 5897.37060546875 126.0915298461914 210964.15625 128.07070922851562 1271598.375 130.08627319335938 37655.6875 134.0236358642578 6239.3193359375 138.05535888671875 4511.81005859375 140.07064819335938 4432.24951171875 142.0498809814453 233929.0625 149.02317810058594 4020.583251953125 152.03411865234375 7935.58837890625 156.06546020507812 2612185.5 158.0811004638672 1045777.75 166.04953002929688 25293.095703125 170.0810546875 448955.4375 174.07606506347656 266343.125 184.06033325195312 173825.234375 186.11236572265625 52391.3359375 188.0916748046875 2096206.875 198.0753936767578 18790.04296875 202.1072540283203 1723270.0 216.08653259277344 288677.65625 230.10214233398438 831060.8125 262.1283264160156 114922.75 279.155517578125 4537.39453125 END IONS BEGIN IONS TITLE=CCMSLIB00013641221 PEPMASS=262.128852 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl L-2-aminoadipic acid [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-7(13)6-9(14)12-8(11(17)18)4-3-5-10(15)16/h7-8,13H,2-6H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=QCFVBKCQSBBWMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641221 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641221 SCANS=850 55.34821319580078 1081.2889404296875 56.050254821777344 4377.90576171875 62.14240646362305 1048.3577880859375 69.0341567993164 2121.97119140625 70.06587219238281 2135.632568359375 86.0606689453125 15864.3984375 87.044677734375 6156.20263671875 87.91581726074219 1238.33251953125 98.060546875 77378.3125 112.07596588134766 2584.258056640625 116.07086944580078 8236.16796875 128.47613525390625 1356.2799072265625 130.08639526367188 96796.203125 144.06561279296875 78971.59375 158.08126831054688 23049.763671875 159.06512451171875 3163.037353515625 176.09170532226562 56818.42578125 184.09677124023438 1625.433349609375 202.10755920410156 8621.7001953125 212.09182739257812 5729.181640625 216.12295532226562 33745.36328125 230.10174560546875 2033.859619140625 244.1178436279297 3716.154052734375 262.1282958984375 8894.951171875 284.5243835449219 1401.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00013641222 PEPMASS=244.117989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_14.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl L-2-aminoadipic acid [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-7(13)6-9(14)12-8(11(17)18)4-3-5-10(15)16/h7-8,13H,2-6H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=QCFVBKCQSBBWMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641222 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641222 SCANS=946 55.018531799316406 2250.611328125 55.934322357177734 970.314697265625 58.79925537109375 992.7301025390625 63.2874870300293 1049.9267578125 65.74624633789062 1058.0931396484375 67.24515533447266 1185.252197265625 69.03096008300781 1690.8536376953125 69.03431701660156 20925.642578125 70.06575012207031 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[M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=CCCCCC(O)CC(O)=O INCHI=InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-10(12)9-11(13)14/h3-4,10,12H,2,5-9H2,1H3,(H,13,14) INCHIAUX=AGUHWGONZHBQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640819 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640819 SCANS=1843 53.00325012207031 1093.70654296875 53.03964614868164 1406.6041259765625 55.055145263671875 15861.287109375 56.18651580810547 1056.4114990234375 57.03463363647461 1620.145751953125 57.07077407836914 3347.974853515625 59.050048828125 2181.302734375 63.035545349121094 1110.6466064453125 67.05504608154297 60665.03515625 67.05874633789062 2025.4013671875 69.0706558227539 10511.7373046875 71.0499038696289 3994.95849609375 71.08647918701172 1846.4822998046875 71.68229675292969 1158.238037109375 73.06566619873047 1517.7576904296875 78.6658935546875 1304.5369873046875 79.05487823486328 7420.1845703125 81.070556640625 184932.984375 83.04984283447266 2633.795166015625 83.08623504638672 9473.6552734375 84.0451889038086 1483.8975830078125 85.0655517578125 6549.7841796875 91.05460357666016 8953.2041015625 92.55215454101562 2763.635498046875 93.07054901123047 7648.5830078125 95.0859603881836 20000.615234375 97.0651626586914 4515.40283203125 97.10179138183594 8260.0439453125 98.87801361083984 1417.0218505859375 105.07024383544922 18866.806640625 107.08578491210938 6542.03125 109.0653076171875 3866.393798828125 113.05989837646484 1612.0469970703125 119.08570098876953 16493.6015625 121.10127258300781 19436.677734375 123.08072662353516 5053.32568359375 123.11702728271484 351440.375 127.07520294189453 1847.6607666015625 131.97398376464844 4910.8427734375 133.9901580810547 1325.0477294921875 137.1320037841797 3332.733642578125 141.12734985351562 276478.6875 146.96095275878906 2451.42431640625 147.1168670654297 47609.18359375 149.9851837158203 6515.43359375 159.9687042236328 2235.509521484375 165.12747192382812 23265.439453125 177.97837829589844 2677.608154296875 183.13768005371094 10982.98828125 193.8375701904297 1217.265380859375 201.0870819091797 1595.5902099609375 201.10345458984375 1790.155517578125 201.12367248535156 1758.6094970703125 201.148193359375 3003.467041015625 212.10731506347656 1303.498779296875 END IONS BEGIN IONS TITLE=CCMSLIB00013640820 PEPMASS=105.055092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyric acid [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(O)=O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=WHBMMWSBFZVSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640820 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640820 SCANS=1220 53.520591735839844 1996.2994384765625 58.0659294128418 10259.2197265625 59.69133377075195 1945.3238525390625 60.04477310180664 2260.315185546875 68.31322479248047 2254.16015625 77.0240707397461 496620.59375 78.02725982666016 5074.3564453125 95.03446960449219 7055.9287109375 95.04997253417969 2370.257568359375 95.10408020019531 2837.85498046875 95.61524200439453 2078.766845703125 104.10826873779297 2282.677490234375 105.07063293457031 4595.6376953125 117.53852844238281 2278.465087890625 END IONS BEGIN IONS TITLE=CCMSLIB00013640821 PEPMASS=122.081314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyric acid [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(O)=O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=WHBMMWSBFZVSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640821 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640821 SCANS=1233 56.965641021728516 2466.01220703125 61.8060188293457 1820.3275146484375 68.37606048583984 2095.03466796875 77.02381896972656 9009.6455078125 79.01840209960938 13351.689453125 80.44155883789062 2211.759765625 84.49980926513672 2528.02880859375 88.02350616455078 13310.9228515625 92.55095672607422 2523.57080078125 105.07032775878906 42855.0078125 106.07333374023438 2762.8916015625 107.0605697631836 2255.27099609375 108.06878662109375 2934.741943359375 121.97864532470703 2268.534912109375 122.06023406982422 3992.67138671875 122.09642028808594 5598.71044921875 123.05549621582031 10817.3359375 123.0918960571289 197014.75 123.09874725341797 3054.988525390625 123.1011962890625 5625.080078125 END IONS BEGIN IONS TITLE=CCMSLIB00013640823 PEPMASS=136.096619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoic acid [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=REKYPYSUBKSCAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640823 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640823 SCANS=521 58.07339859008789 2410.235107421875 59.05000686645508 17981.92578125 63.5825080871582 2253.3095703125 66.97470092773438 2513.01220703125 69.3047103881836 2104.402099609375 73.24748992919922 2039.7174072265625 75.04463958740234 7949.46435546875 87.04464721679688 30835.12109375 91.05500793457031 15237.537109375 92.54930114746094 3465.164306640625 101.05982208251953 2582.740234375 103.03942108154297 17588.962890625 109.07630157470703 2552.13037109375 117.05487060546875 11508.1630859375 118.06532287597656 7856.11767578125 136.021484375 3756.94189453125 136.03976440429688 4798.32470703125 136.0505828857422 8976.3310546875 136.06161499023438 82005.7265625 136.07443237304688 5441.7060546875 137.0457763671875 10278.6552734375 137.07064819335938 6587.51611328125 137.1078338623047 4509.9970703125 139.14979553222656 2372.270263671875 END IONS BEGIN IONS TITLE=CCMSLIB00013640824 PEPMASS=119.070488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoic acid [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=REKYPYSUBKSCAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640824 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640824 SCANS=531 51.937740325927734 2088.54150390625 55.05500030517578 7730.28271484375 56.05026626586914 2986.592041015625 58.065914154052734 12142.6650390625 59.0500373840332 146191.0625 59.05305480957031 5402.6591796875 59.07377624511719 12427.59375 60.045257568359375 21540.517578125 60.05312728881836 3145.447265625 66.16442108154297 2129.283203125 69.03422546386719 8199.9111328125 72.08154296875 106313.2265625 73.08483123779297 5739.57373046875 74.06072998046875 4417.50048828125 80.13296508789062 2639.4765625 80.95232391357422 2139.3505859375 87.04467010498047 81700.34375 87.74436950683594 2371.07470703125 96.02445983886719 4118.6162109375 97.00824737548828 3403.993408203125 99.59716796875 2419.138671875 101.0601577758789 25880.20703125 102.05573272705078 2669.7138671875 105.05480194091797 2445.46728515625 105.40125274658203 2456.4248046875 118.08650207519531 357913.3125 118.52952575683594 2483.918212890625 119.06060791015625 11530.451171875 119.0899429321289 30515.369140625 120.05584716796875 20428.6328125 120.08113861083984 3436.72314453125 END IONS BEGIN IONS TITLE=CCMSLIB00013640825 PEPMASS=101.060066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoic acid [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=REKYPYSUBKSCAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640825 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640825 SCANS=1551 53.62553024291992 4674.4990234375 56.05027770996094 7455.2890625 59.050018310546875 572241.0 59.052799224853516 7667.26171875 60.04518508911133 16925.9921875 60.05332565307617 9125.5419921875 69.0342788696289 536112.375 70.03762817382812 15420.3623046875 92.55145263671875 12900.47265625 94.43688201904297 6520.4345703125 97.73970031738281 6169.38720703125 100.0761947631836 79289.6171875 100.11245727539062 12279.1259765625 101.05408477783203 10537.8896484375 101.0601577758789 109702.6328125 101.07899475097656 10144.8232421875 102.12810516357422 50847.12890625 119.42292022705078 6555.580078125 119.79019165039062 6076.248046875 END IONS BEGIN IONS TITLE=CCMSLIB00013640915 PEPMASS=193.118484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl alanine [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H,8,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=BVMJUNHDYIMPBW-AKGZTFGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640915 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640915 SCANS=1486 62.686153411865234 2756.139404296875 65.00171661376953 2160.25439453125 70.06278228759766 2598.5458984375 72.0815658569336 6273.3818359375 78.3104476928711 2387.534423828125 92.551025390625 11233.5498046875 102.05538177490234 25524.68359375 105.07025146484375 3236.332275390625 116.0709457397461 184117.515625 116.07747650146484 1997.5592041015625 117.07404327392578 5038.60205078125 120.08104705810547 3624.121337890625 126.0051498413086 2891.8955078125 128.0194854736328 9671.97265625 130.05020141601562 3966.700439453125 130.9520263671875 2992.21240234375 133.26199340820312 2853.071533203125 133.62701416015625 2575.686279296875 135.04408264160156 5541.451171875 144.0655059814453 28267.310546875 146.0299835205078 3546.04833984375 155.08755493164062 2698.45556640625 176.09164428710938 30623.451171875 194.11766052246094 12288.009765625 END IONS BEGIN IONS TITLE=CCMSLIB00013640916 PEPMASS=176.091675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl alanine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H,8,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=BVMJUNHDYIMPBW-AKGZTFGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640916 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640916 SCANS=350 60.00282669067383 6452.29052734375 68.91851806640625 7275.6435546875 69.03433990478516 36537.75 87.04467010498047 199119.390625 87.28058624267578 8038.4765625 88.03438568115234 10174.4912109375 88.03988647460938 199014.328125 90.05554962158203 1273698.0 91.05889892578125 9998.849609375 98.06051635742188 50574.3828125 98.61986541748047 9026.1376953125 103.35775756835938 7409.20947265625 116.03421783447266 39426.203125 116.07089233398438 117120.75 126.05514526367188 70849.296875 130.1589813232422 57441.6640625 144.06558227539062 119995.5234375 158.0812225341797 73377.875 176.0918426513672 73064.2578125 END IONS BEGIN IONS TITLE=CCMSLIB00013640924 PEPMASS=212.089055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl alanine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-6(10)4-7(11)9-5(2)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 INCHIAUX=YXOTVERUSLHYBO-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640924 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640924 SCANS=650 54.82551956176758 2354.82666015625 66.78069305419922 2756.74853515625 67.48124694824219 2325.35205078125 69.83028411865234 2898.901123046875 70.0658187866211 7043.54833984375 77.10916137695312 2454.529541015625 84.96035766601562 4277.89501953125 86.09685516357422 6473.2314453125 98.06016540527344 4365.767578125 116.46514892578125 2566.82080078125 125.07118225097656 6920.81689453125 148.07608032226562 3730.423828125 182.7523193359375 3091.0673828125 195.0768585205078 5990.4541015625 211.11105346679688 3090.19775390625 211.14401245117188 21695.328125 212.0891876220703 135396.65625 212.1465606689453 5466.53564453125 213.09237670898438 6960.95751953125 END IONS BEGIN IONS TITLE=CCMSLIB00013640925 PEPMASS=207.133774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl alanine [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-6(10)4-7(11)9-5(2)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 INCHIAUX=YXOTVERUSLHYBO-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640925 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640925 SCANS=1117 53.62294387817383 1918.740966796875 53.86285400390625 2000.6431884765625 62.67587661743164 2368.96142578125 84.96031951904297 12705.7685546875 86.8944320678711 2919.821044921875 92.5513916015625 4841.06982421875 95.1749038696289 2368.292236328125 102.05583190917969 3187.79443359375 102.97054290771484 6618.07080078125 115.1101303100586 2706.252197265625 116.07080078125 4038.145751953125 128.07054138183594 3499.451416015625 135.26031494140625 2643.1533203125 143.9970245361328 10440.1435546875 146.0814971923828 4556.693359375 188.09173583984375 5696.8876953125 210.7971649169922 2977.177734375 END IONS BEGIN IONS TITLE=CCMSLIB00013640926 PEPMASS=172.09671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl alanine [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-6(10)4-7(11)9-5(2)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 INCHIAUX=YXOTVERUSLHYBO-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640926 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640926 SCANS=619 54.09428024291992 2276.458740234375 55.05504608154297 6942.8564453125 84.96017456054688 9776.9951171875 88.95311737060547 2395.876220703125 90.05546569824219 16994.603515625 92.55181884765625 3306.982666015625 98.21183013916016 2568.252685546875 102.05535888671875 2684.580078125 102.97086334228516 2623.933837890625 104.34212493896484 2171.968505859375 112.07549285888672 2601.1552734375 125.96160888671875 2725.405517578125 126.09161376953125 3664.292724609375 130.0497589111328 2701.31982421875 130.96559143066406 3364.3583984375 132.0576171875 2936.28173828125 135.67294311523438 3222.40869140625 148.97662353515625 14416.95703125 171.1486053466797 3806.461181640625 172.09657287597656 8054.6083984375 172.13279724121094 5659.21728515625 172.16917419433594 4775.76806640625 END IONS BEGIN IONS TITLE=CCMSLIB00013640927 PEPMASS=190.107316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl alanine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-6(10)4-7(11)9-5(2)8(12)13/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1 INCHIAUX=YXOTVERUSLHYBO-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640927 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640927 SCANS=648 55.055179595947266 202406.6875 59.04989242553711 49966.46484375 61.27903366088867 14629.447265625 83.0497817993164 156612.765625 85.3424301147461 18538.740234375 87.04457092285156 55542.8046875 87.05005645751953 14242.7470703125 88.03976440429688 35754.8671875 90.05553436279297 1484147.0 91.05902862548828 22581.765625 95.02972412109375 17375.361328125 101.0600357055664 118292.109375 102.05537414550781 84611.5234375 104.071044921875 382033.9375 112.07591247558594 110535.65625 117.67034149169922 16035.9765625 130.08645629882812 234235.25 135.3324432373047 16307.3291015625 139.2089385986328 15412.6259765625 140.07034301757812 99529.8828125 158.08108520507812 118353.75 172.0966033935547 263767.28125 190.1073455810547 129921.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013640959 PEPMASS=261.155574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl arginine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(15)5-8(16)14-10(12)13-4-2-3-7(11)9(17)18/h6-7,15H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14,16)/t6?,7-/m0/s1 INCHIAUX=MSWOZZPDRWLULM-MLWJPKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640959 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640959 SCANS=973 60.056488037109375 6486.0654296875 62.02448654174805 3627.421875 70.06233215332031 6697.85009765625 70.06588745117188 94437.921875 71.04995727539062 19682.642578125 75.57565307617188 4099.25634765625 76.03982543945312 6344.0966796875 77.76879119873047 3319.7333984375 78.22745513916016 2967.31201171875 80.76390075683594 3206.7783203125 81.0342025756836 8090.4521484375 81.43605041503906 3535.874267578125 82.06575775146484 5072.18505859375 84.08154296875 8673.1875 85.06531524658203 10536.0234375 88.0398941040039 34306.3828125 90.05551147460938 8067.48681640625 92.46100616455078 3716.479736328125 92.55217742919922 6057.90283203125 95.06078338623047 4659.3271484375 96.04489135742188 4553.6689453125 97.07672119140625 3986.06298828125 98.06045532226562 15574.8466796875 98.09678649902344 19283.5390625 98.74308776855469 3827.72998046875 112.08744812011719 23599.91015625 113.06008911132812 35878.85546875 113.07123565673828 28003.11328125 114.05508422851562 13331.6259765625 115.08704376220703 6304.4482421875 116.07079315185547 9205.6669921875 128.0707244873047 336508.59375 129.07398986816406 6182.10302734375 130.08627319335938 22650.1015625 136.07550048828125 7260.56591796875 138.06593322753906 24335.5 140.02621459960938 3902.598876953125 141.0658416748047 35082.3046875 142.08628845214844 168360.671875 146.0809326171875 9971.50390625 155.08152770996094 21350.923828125 156.06539916992188 104953.171875 156.07691955566406 15979.0810546875 160.06031799316406 14043.41796875 170.08091735839844 42063.72265625 172.10813903808594 32849.9453125 173.09207153320312 58382.28515625 174.07565307617188 9465.4794921875 184.10797119140625 33714.9375 187.1071319580078 11494.28515625 189.13418579101562 4740.814453125 198.08717346191406 41272.9765625 201.1227569580078 11329.86328125 202.1072998046875 192034.78125 203.1109161376953 6328.96142578125 215.1135711669922 62700.6171875 219.13441467285156 12455.392578125 244.1291046142578 111881.625 245.13363647460938 5166.14306640625 261.1555480957031 633498.875 262.1582336425781 30134.998046875 END IONS BEGIN IONS TITLE=CCMSLIB00013640965 PEPMASS=275.171295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl arginine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(16)6-9(17)15-8(10(18)19)4-3-5-14-11(12)13/h7-8,16H,2-6H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=VNMBAKYXORJLJL-MQWKRIRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640965 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640965 SCANS=235 50.22745132446289 2269.984375 50.59446716308594 2618.455322265625 57.60628128051758 2566.1748046875 59.14795684814453 2730.352294921875 62.02822494506836 2656.65283203125 69.03433990478516 2989.107666015625 69.45142364501953 2885.069091796875 70.06587982177734 45411.17578125 71.0497055053711 11258.369140625 84.41536712646484 3704.055908203125 88.03980255126953 11096.5771484375 92.54667663574219 3462.08203125 92.5518798828125 9090.26953125 95.06080627441406 5026.5810546875 98.06047821044922 8250.701171875 104.07135772705078 4529.0400390625 111.13644409179688 2778.33642578125 112.07600402832031 6693.08544921875 112.08726501464844 32283.037109375 113.05988311767578 5281.767578125 115.08674621582031 19354.8984375 123.645751953125 3073.8671875 128.0711669921875 14818.4990234375 130.0863037109375 44597.95703125 138.0919952392578 3778.6865234375 140.08192443847656 8051.57470703125 155.0813446044922 4987.0087890625 156.0652313232422 4825.068359375 156.10195922851562 10476.0263671875 171.11289978027344 6385.9970703125 172.0960235595703 18836.994140625 172.1084747314453 96253.7734375 173.09207153320312 12153.8349609375 173.11190795898438 5511.2021484375 197.1283721923828 12207.009765625 198.08737182617188 18862.873046875 198.11279296875 10572.3056640625 201.12347412109375 3998.790283203125 203.833251953125 3318.941162109375 214.1185302734375 11885.6455078125 215.138916015625 9565.935546875 216.1227264404297 59715.16015625 217.127197265625 3970.8798828125 231.14414978027344 9330.201171875 240.13409423828125 52322.99609375 241.11766052246094 4481.65380859375 243.14503479003906 6179.60791015625 255.83360290527344 2982.53564453125 257.1608581542969 7368.83203125 258.1448974609375 20314.697265625 275.126953125 4236.10595703125 275.171142578125 281660.53125 276.1754150390625 16397.3671875 278.86614990234375 2976.468017578125 END IONS BEGIN IONS TITLE=CCMSLIB00013640976 PEPMASS=219.097401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl asparagine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h4-5,11H,2-3H2,1H3,(H2,9,12)(H,10,13)(H,14,15)/t4?,5-/m0/s1 INCHIAUX=WAXJSRBVDBLUIV-AKGZTFGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640976 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640976 SCANS=917 56.05018615722656 10137.578125 58.662689208984375 2957.856689453125 59.04989242553711 3507.511474609375 60.04533004760742 49540.04296875 61.255889892578125 3023.6884765625 70.02946472167969 6891.185546875 86.02411651611328 14002.9716796875 88.03988647460938 27058.47265625 88.07598876953125 4730.1923828125 89.06038665771484 5981.345703125 96.00831604003906 11113.162109375 98.06055450439453 24393.10546875 102.05540466308594 117856.0390625 103.03934478759766 9927.9501953125 110.35067749023438 3501.788330078125 113.02355194091797 13483.4169921875 114.01885986328125 42712.05078125 116.07099151611328 25673.158203125 117.06615447998047 3848.85009765625 128.0343780517578 18546.4140625 130.08639526367188 6650.9140625 131.0703582763672 4088.942138671875 132.06573486328125 26232.9609375 142.03880310058594 4430.21337890625 142.0499725341797 143422.15625 145.06056213378906 11936.5224609375 159.07659912109375 27271.8125 174.07608032226562 478860.5625 175.07981872558594 16792.666015625 194.6501922607422 3864.578857421875 202.0711212158203 14262.7568359375 235.25709533691406 3672.9794921875 238.4191436767578 3995.2744140625 END IONS BEGIN IONS TITLE=CCMSLIB00013640980 PEPMASS=255.094925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl asparagine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(12)3-8(14)11-6(9(15)16)4-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H,11,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=KNOYKDJAXGNGLO-GDVGLLTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640980 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640980 SCANS=1082 50.39799499511719 9032.8662109375 56.44603729248047 10328.4609375 57.05620193481445 11486.2216796875 58.402976989746094 10134.7939453125 75.96974182128906 10511.5771484375 83.0610122680664 49957.0234375 92.54826354980469 13862.4306640625 92.5530014038086 17294.9140625 93.04523468017578 34264.9765625 95.06092834472656 22853.173828125 108.05598449707031 17347.712890625 109.06388092041016 45785.67578125 109.5562744140625 14122.2080078125 110.07166290283203 336419.46875 111.05596923828125 18525.1796875 112.00253295898438 11397.7607421875 113.78590393066406 13292.6396484375 136.05062866210938 935038.4375 136.05877685546875 18380.177734375 138.10267639160156 37506.109375 138.31576538085938 12063.884765625 154.06101989746094 102023.78125 159.15042114257812 11301.4169921875 164.04522705078125 39538.8203125 182.05770874023438 17888.4375 182.09242248535156 1661990.0 209.0541229248047 21026.66015625 210.08729553222656 603698.0 220.6968994140625 13271.236328125 246.5500946044922 13502.0322265625 255.09500122070312 1544881.625 255.1232452392578 16878.16015625 256.0989685058594 72137.375 256.1287841796875 601655.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013640981 PEPMASS=271.068176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl asparagine [M+K]+ [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(12)3-8(14)11-6(9(15)16)4-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H,11,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=KNOYKDJAXGNGLO-GDVGLLTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640981 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640981 SCANS=1074 62.17228698730469 2798.820068359375 78.70811462402344 3141.28759765625 92.54943084716797 4817.201171875 93.33380889892578 3055.845458984375 166.19686889648438 2625.94140625 166.75294494628906 2781.192138671875 270.0954895019531 19980.083984375 271.0697326660156 4966.685546875 271.0976867675781 4988.61474609375 276.1856689453125 3069.246337890625 END IONS BEGIN IONS TITLE=CCMSLIB00013640982 PEPMASS=250.139404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV12.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl asparagine [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(12)3-8(14)11-6(9(15)16)4-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H,11,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=KNOYKDJAXGNGLO-GDVGLLTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640982 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640982 SCANS=816 60.04513931274414 2911.365966796875 62.65290069580078 2299.59765625 102.05525970458984 11607.4306640625 110.7091293334961 2862.010009765625 124.1839370727539 2634.43017578125 126.71392059326172 2927.8056640625 130.086181640625 3121.568115234375 142.04981994628906 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INCHI=InChI=1S/C7H13NO4/c1-2-5(9)3-6(10)8-4-7(11)12/h5,9H,2-4H2,1H3,(H,8,10)(H,11,12) INCHIAUX=OZWCSQJKVIFKSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641147 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641147 SCANS=1480 58.06595230102539 95031.796875 63.54205322265625 54896.65234375 68.75186157226562 60032.65234375 69.09706115722656 53545.88671875 72.08163452148438 529142.9375 76.47541046142578 59377.01171875 78.63091278076172 58248.33984375 80.80065155029297 52877.046875 85.84256744384766 53699.73046875 88.039794921875 95208.25 92.55089569091797 124011.671875 93.07483673095703 60043.7578125 102.05538940429688 1661455.5 104.65452575683594 62952.9609375 105.97210693359375 60548.42578125 116.07093048095703 8208744.5 117.06653594970703 66453.6640625 117.0743408203125 206419.90625 121.63819885253906 59799.69921875 144.06564331054688 233364.265625 159.16180419921875 61423.8359375 165.8560791015625 70632.5078125 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SMILES=CCCCCCCCCCCCCCCC(O)CC(O)=O INCHI=InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) INCHIAUX=POMQYTSPMKEQNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640822 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640822 SCANS=2904 55.00431442260742 718.5850830078125 55.65102005004883 782.3450317382812 58.209537506103516 692.2849731445312 61.33112716674805 627.4014282226562 63.300926208496094 648.6116333007812 64.83116912841797 593.5669555664062 75.93319702148438 571.1103515625 79.27127075195312 682.292724609375 80.00302124023438 608.8759765625 83.41277313232422 831.3238525390625 88.0756607055664 2746.467529296875 90.85096740722656 707.43017578125 98.17943572998047 702.3121948242188 98.97504425048828 607.4013671875 102.09133911132812 2100.90478515625 102.09585571289062 669.2797241210938 106.04978942871094 633.253662109375 108.44866943359375 774.2266845703125 112.67277526855469 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INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-12(16)10-13(17)15-11(2)14(18)19/h11-12,16H,3-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=UWAXPTLFFNUSGL-PXYINDEMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640930 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640930 SCANS=1684 50.22169494628906 658.0999755859375 53.888526916503906 701.6073608398438 54.194580078125 718.8965454101562 55.05418014526367 7913.08642578125 57.10026168823242 683.1852416992188 58.74951171875 628.2465209960938 61.085533142089844 586.7152099609375 61.48811721801758 588.3419189453125 64.05812072753906 735.0125122070312 65.0244140625 643.0966796875 67.05423736572266 1406.2835693359375 69.03356170654297 770.8410034179688 69.06867980957031 1126.2674560546875 69.06986236572266 24201.291015625 69.07796478271484 671.10791015625 69.5115737915039 668.41796875 70.42839050292969 634.7189331054688 72.07810974121094 2136.92578125 72.07978057861328 3506.369140625 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INCHI=InChI=1S/C11H21NO4/c1-2-3-4-5-6-9(13)7-10(14)12-8-11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16) INCHIAUX=VPSVIMCZJULRBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641143 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641143 SCANS=1108 51.051414489746094 672.0028076171875 52.301456451416016 736.9876708984375 52.82636642456055 642.1627197265625 53.880435943603516 577.8504638671875 55.01782989501953 1427.3427734375 55.05419921875 10694.91015625 55.054866790771484 593.6683349609375 55.68086624145508 654.7525024414062 57.033504486083984 1530.6297607421875 57.06988525390625 1081.5797119140625 57.3548698425293 676.6797485351562 58.80427932739258 661.310791015625 59.049102783203125 678.4442138671875 59.802734375 644.9462280273438 63.01369094848633 685.0460205078125 64.07606506347656 626.599365234375 66.85753631591797 612.5184936523438 67.05425262451172 4247.31591796875 68.17717742919922 595.8724975585938 69.06986999511719 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818.2351684570312 243.21095275878906 958.929931640625 253.15809631347656 710.268310546875 253.19509887695312 1239.4461669921875 256.182373046875 1487.56005859375 264.8252868652344 837.1337280273438 271.08465576171875 5971.2568359375 271.1154479980469 823.4683837890625 271.13299560546875 1043.32080078125 271.15185546875 6819.18408203125 271.1693115234375 2461.0478515625 271.19769287109375 681.9691162109375 271.2057800292969 23738.810546875 271.2828063964844 881.8304443359375 END IONS BEGIN IONS TITLE=CCMSLIB00013641498 PEPMASS=232.09433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_49.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypropionyl tyramine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCO)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO3/c13-8-6-11(15)12-7-5-9-1-3-10(14)4-2-9/h1-4,13-14H,5-8H2,(H,12,15) INCHIAUX=BCPQNVAAENOYJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641498 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641498 SCANS=621 53.06833267211914 1839.0264892578125 54.68879699707031 1804.4849853515625 57.137882232666016 1862.40576171875 59.0159912109375 2105.799560546875 79.56803894042969 2118.9453125 82.51316833496094 2191.92529296875 85.72156524658203 2064.77294921875 88.03923797607422 6635.4716796875 100.07563781738281 16945.017578125 100.73997497558594 1870.31298828125 116.59835815429688 2145.58056640625 117.02388763427734 2245.44189453125 120.06993865966797 1836.7530517578125 121.0647964477539 2335.64697265625 135.31405639648438 1942.23486328125 139.60263061523438 2167.061279296875 151.26023864746094 1853.8184814453125 154.0862274169922 4566.82080078125 171.36839294433594 2006.5819091796875 174.12791442871094 2514.52978515625 186.1489715576172 10430.361328125 196.90977478027344 2183.8408203125 208.9595184326172 3771.822509765625 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INCHI=InChI=1S/C14H21NO4/c1-3-11(16)9-14(18)15-7-6-10-4-5-12(17)13(8-10)19-2/h4-5,8,11,16-17H,3,6-7,9H2,1-2H3,(H,15,18) INCHIAUX=UDAPIMOICXDIPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640848 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640848 SCANS=789 57.104225158691406 1536.501708984375 59.04999542236328 5871.85009765625 59.41243362426758 1444.0062255859375 60.681663513183594 1526.3466796875 63.39387130737305 1902.6763916015625 69.03435516357422 14799.80859375 86.06069946289062 238438.40625 87.04476928710938 2375.66015625 89.94739532470703 1748.642578125 92.5543212890625 3380.21826171875 100.07642364501953 9877.5048828125 101.060302734375 4835.78369140625 112.0761489868164 19476.505859375 112.64766693115234 2076.261962890625 126.13610076904297 1883.9296875 130.04991149902344 9888.2724609375 144.06556701660156 3840.1064453125 154.0863037109375 89227.96875 157.32630920410156 1950.693603515625 172.09666442871094 8776.779296875 186.112060546875 3117.110107421875 190.08294677734375 1951.6112060546875 219.57496643066406 1757.978515625 290.1361389160156 232521.375 END IONS BEGIN IONS TITLE=CCMSLIB00013640849 PEPMASS=285.180934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_13.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl 3-methoxytyramine [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C14H21NO4/c1-3-11(16)9-14(18)15-7-6-10-4-5-12(17)13(8-10)19-2/h4-5,8,11,16-17H,3,6-7,9H2,1-2H3,(H,15,18) INCHIAUX=UDAPIMOICXDIPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640849 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640849 SCANS=1074 58.23752975463867 1161.6527099609375 73.6358413696289 1305.869140625 78.94563293457031 1192.4622802734375 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USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640859 SCANS=628 55.05500793457031 3628.259765625 69.03417205810547 4415.001953125 82.06573486328125 5823.28173828125 82.79219055175781 1076.0643310546875 83.04966735839844 2840.797607421875 86.0606918334961 58113.5234375 87.04460144042969 4974.912109375 95.71688079833984 1119.5570068359375 100.07620239257812 97753.0625 101.06012725830078 4808.623046875 104.07119750976562 6106.814453125 109.0649185180664 2022.98486328125 109.90770721435547 1153.44140625 118.08629608154297 2619.17919921875 130.05003356933594 8543.2431640625 144.00909423828125 1108.7119140625 144.0655975341797 1978.6552734375 154.08636474609375 3800.633544921875 168.08816528320312 1869.9908447265625 168.1018524169922 14958.5966796875 169.08558654785156 1964.9310302734375 181.0138397216797 1548.6221923828125 186.1124267578125 5145.36376953125 204.12277221679688 13659.8408203125 END IONS BEGIN IONS TITLE=CCMSLIB00013640860 PEPMASS=186.112721 CHARGE=1 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USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640868 SCANS=663 55.05501937866211 4813.93994140625 55.935218811035156 2003.57568359375 56.05044937133789 1247.658935546875 82.06581115722656 3025.128662109375 83.04983520507812 4598.962890625 88.38385772705078 1038.49365234375 98.15821838378906 1078.7491455078125 100.07621765136719 137776.0625 101.06029510498047 5222.12890625 114.97198486328125 2984.51708984375 118.08635711669922 3377.843994140625 125.96115112304688 1529.4119873046875 127.663818359375 1030.02880859375 128.9508819580078 4874.6171875 129.1608428955078 1116.2525634765625 133.30413818359375 1186.1767578125 146.9618682861328 5728.47021484375 153.95567321777344 3020.822509765625 156.04067993164062 1215.961669921875 158.9612274169922 3108.415771484375 176.97171020507812 1991.236328125 182.11720275878906 5935.9892578125 200.1282958984375 29520.033203125 200.20111083984375 13210.3720703125 200.2375030517578 1660.94970703125 END IONS BEGIN IONS TITLE=CCMSLIB00013640869 PEPMASS=235.165212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_13.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl 5-aminovaleric acid [M+NH4]+ [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) INCHIAUX=RSBYIGYXNJQRBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640869 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640869 SCANS=766 51.01778793334961 908.9327392578125 51.65581512451172 945.1263427734375 54.335384368896484 1062.040283203125 56.05023956298828 2197.26220703125 60.70847702026367 971.9248657226562 61.59272384643555 1043.1046142578125 75.14569091796875 1075.6107177734375 77.84646606445312 1263.863037109375 79.29439544677734 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PEPMASS=240.120734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_13.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl 5-aminovaleric acid [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC(=O)NCCCCC(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-8(12)7-9(13)11-6-4-3-5-10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15) INCHIAUX=RSBYIGYXNJQRBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640870 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640870 SCANS=665 54.76128387451172 1141.1195068359375 58.06602096557617 1185.4078369140625 63.45767593383789 1321.0540771484375 91.05484008789062 1961.8665771484375 92.54706573486328 2782.64208984375 105.83985137939453 1178.492919921875 113.69084930419922 1140.2232666015625 119.04902648925781 2249.392578125 125.8343734741211 1342.492431640625 137.0597686767578 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640910 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640910 SCANS=2677 53.038597106933594 770.3358154296875 55.017822265625 3232.840576171875 55.05421447753906 31778.865234375 55.196712493896484 647.6765747070312 57.06986999511719 10708.943359375 59.04914474487305 3550.11279296875 62.259891510009766 723.0357666015625 67.05424499511719 16568.5234375 68.0575942993164 1077.12841796875 69.06989288330078 28538.650390625 71.04913330078125 1963.9111328125 71.0855484008789 5937.7431640625 71.43240356445312 667.93603515625 73.06480407714844 3119.66650390625 73.44908905029297 747.7479858398438 77.25293731689453 655.7863159179688 79.0542221069336 9767.7275390625 81.06986999511719 36846.5546875 81.07142639160156 1329.13037109375 83.04904174804688 2159.1494140625 83.08392333984375 1056.444580078125 83.08552551269531 49061.640625 83.08712768554688 1779.7442626953125 85.06478118896484 4748.4619140625 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ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxylauroyl alanine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-13(17)11-14(18)16-12(2)15(19)20/h12-13,17H,3-11H2,1-2H3,(H,16,18)(H,19,20)/t12-,13?/m0/s1 INCHIAUX=AOYJUGRNVXMWCF-UEWDXFNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640911 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640911 SCANS=2680 50.117431640625 637.5823364257812 52.40399932861328 626.5397338867188 57.029335021972656 667.1344604492188 57.999935150146484 564.5869140625 59.04911804199219 3008.6728515625 59.3603515625 520.762939453125 65.10610961914062 575.1265258789062 69.41291046142578 563.511962890625 70.81971740722656 586.15771484375 74.08758544921875 555.194580078125 75.71669006347656 710.8683471679688 77.16516876220703 581.5680541992188 83.71742248535156 618.300048828125 84.08081817626953 717.9345703125 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ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxylauroyl arginine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H36N4O4/c1-2-3-4-5-6-7-8-10-14(23)13-16(24)22-18(20)21-12-9-11-15(19)17(25)26/h14-15,23H,2-13,19H2,1H3,(H,25,26)(H3,20,21,22,24)/t14?,15-/m0/s1 INCHIAUX=GKGFYMQXQIDKQB-LOACHALJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640954 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640954 SCANS=1686 52.007137298583984 21709.310546875 54.96631622314453 26544.390625 55.05421447753906 88219.0078125 57.069915771484375 27594.732421875 60.05561447143555 472902.625 60.23720932006836 24086.078125 60.4751091003418 24060.1328125 62.151329040527344 25422.3671875 64.29901885986328 20406.16796875 66.50685119628906 26579.728515625 67.0542984008789 40845.5234375 69.0699234008789 161991.703125 70.06513214111328 2643685.0 70.6770248413086 23885.90234375 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END IONS BEGIN IONS TITLE=CCMSLIB00013640955 PEPMASS=395.262954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_58.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxylauroyl arginine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H36N4O4/c1-2-3-4-5-6-7-8-10-14(23)13-16(24)22-18(20)21-12-9-11-15(19)17(25)26/h14-15,23H,2-13,19H2,1H3,(H,25,26)(H3,20,21,22,24)/t14?,15-/m0/s1 INCHIAUX=GKGFYMQXQIDKQB-LOACHALJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640955 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640955 SCANS=1709 50.73323440551758 851.5025634765625 51.11878967285156 860.5838623046875 52.117061614990234 801.0929565429688 53.28048324584961 808.4010620117188 65.29234313964844 895.9663696289062 70.06513214111328 8527.591796875 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NAME=3-hydroxylauroyl asparagine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-2-3-4-5-6-7-8-9-12(19)10-15(21)18-13(16(22)23)11-14(17)20/h12-13,19H,2-11H2,1H3,(H2,17,20)(H,18,21)(H,22,23)/t12?,13-/m0/s1 INCHIAUX=WXXDIGQIDGTILO-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640970 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640970 SCANS=2106 50.040977478027344 1698.4410400390625 53.01276779174805 2001.8616943359375 55.05420684814453 1885.27685546875 55.36125564575195 1564.814208984375 55.99421691894531 1809.8355712890625 57.06985092163086 2388.780517578125 58.25407791137695 1843.1617431640625 59.92357635498047 1656.3421630859375 61.24024963378906 1926.1058349609375 61.98537826538086 1552.0384521484375 82.81488800048828 1780.8785400390625 83.0855484008789 2818.640869140625 88.30184936523438 2044.189697265625 89.93896484375 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_58.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxylauroyl asparagine [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(O)CC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-2-3-4-5-6-7-8-9-12(19)10-15(21)18-13(16(22)23)11-14(17)20/h12-13,19H,2-11H2,1H3,(H2,17,20)(H,18,21)(H,22,23)/t12?,13-/m0/s1 INCHIAUX=WXXDIGQIDGTILO-ABLWVSNPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640972 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640972 SCANS=2108 55.017791748046875 3325.473388671875 55.05422592163086 19293.115234375 57.03350830078125 846.7684326171875 57.069854736328125 5612.18212890625 57.297245025634766 615.5829467773438 59.049129486083984 2334.617919921875 67.05424499511719 8515.9560546875 68.3316879272461 660.8101196289062 69.06989288330078 17692.99609375 70.02875518798828 16393.046875 70.71505737304688 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132748.796875 328.983642578125 4850.314453125 350.8775329589844 4864.650390625 END IONS BEGIN IONS TITLE=CCMSLIB00013640921 PEPMASS=366.261294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_63.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxyhexadecanoyl alanine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(21)15-18(22)20-16(2)19(23)24/h16-17,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-,17?/m0/s1 INCHIAUX=HARNWNXJBGFMIL-BHWOMJMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640921 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640921 SCANS=3259 55.01780319213867 12912.2626953125 55.05419921875 15740.8212890625 55.388755798339844 3638.859375 57.069828033447266 29810.177734375 64.5113525390625 4322.55859375 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366.31512451171875 7773.26953125 366.3724365234375 22535.904296875 END IONS BEGIN IONS TITLE=CCMSLIB00013640962 PEPMASS=429.343431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_63.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxyhexadecanoyl arginine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(27)17-20(28)26-19(21(29)30)15-13-16-25-22(23)24/h18-19,27H,2-17H2,1H3,(H,26,28)(H,29,30)(H4,23,24,25)/t18?,19-/m0/s1 INCHIAUX=QZAOGVVSUKWCLX-GGYWPGCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640962 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640962 SCANS=3083 51.30644226074219 747451.75 52.87019348144531 906818.875 55.05421829223633 1343755.875 57.069915771484375 1195707.5 57.409053802490234 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351.3005676269531 5115978.5 352.2846984863281 14585721.0 352.29766845703125 1287945.875 369.3117980957031 1328451.125 370.295166015625 3335115.0 394.30645751953125 27858898.0 403.01513671875 864370.0 411.3331298828125 9963737.0 412.31689453125 5524494.0 429.2947082519531 1297007.75 429.343505859375 397187744.0 433.39752197265625 839366.875 456.0440673828125 912285.75 END IONS BEGIN IONS TITLE=CCMSLIB00013640963 PEPMASS=451.325476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=VD_63.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxyhexadecanoyl arginine [M+Na]+ [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(27)17-20(28)26-19(21(29)30)15-13-16-25-22(23)24/h18-19,27H,2-17H2,1H3,(H,26,28)(H,29,30)(H4,23,24,25)/t18?,19-/m0/s1 INCHIAUX=QZAOGVVSUKWCLX-GGYWPGCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640963 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640963 SCANS=3105 50.147605895996094 990.6619873046875 50.680423736572266 650.9974975585938 57.06991195678711 799.5177612304688 60.85413360595703 659.4596557617188 67.25313568115234 541.0272827148438 68.0677261352539 768.6383056640625 70.14543151855469 650.4798583984375 70.92073822021484 572.8157348632812 71.07494354248047 615.5994262695312 72.72859191894531 592.2811279296875 73.0000228881836 645.7960205078125 73.02854919433594 1008.4760131835938 75.70450592041016 547.5636596679688 81.06977081298828 725.269775390625 87.58998107910156 719.0053100585938 89.05966186523438 806.4847412109375 101.14205932617188 634.3757934570312 109.10122680664062 643.7774658203125 112.98833465576172 720.696044921875 113.42330169677734 757.1785278320312 115.76957702636719 689.6738891601562 121.66838836669922 634.2957153320312 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21392.197265625 239.12779235839844 11706.9921875 256.1693115234375 919357.4375 256.2613525390625 47819.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013641426 PEPMASS=298.249257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=9_2_liq.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME="3-hydroxy-4,6-nonadienoyl spermidine [M+H]+" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=CC=CC(O)CC(=O)NCCCCNCCCN INCHI=InChI=1S/C16H31N3O2/c1-2-3-4-5-9-15(20)14-16(21)19-13-7-6-11-18-12-8-10-17/h3-5,9,15,18,20H,2,6-8,10-14,17H2,1H3,(H,19,21) INCHIAUX=GFEPENMVPHUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013641426 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013641426 SCANS=521 55.024837493896484 1156.403076171875 59.45820999145508 1219.59521484375 67.054931640625 3063.84228515625 72.0815200805664 24343.716796875 79.05464172363281 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1572.530517578125 69.03437805175781 4220.6142578125 71.08628845214844 448270.15625 74.07491302490234 1475.992919921875 85.79676055908203 1666.2735595703125 86.06051635742188 3968.016357421875 87.04454040527344 13528.0517578125 88.11265563964844 171059.984375 88.42853546142578 1501.242431640625 114.09159851074219 83447.1328125 114.12802124023438 2381.111328125 116.4386215209961 1697.526123046875 129.10226440429688 20739.529296875 132.10195922851562 29830.486328125 156.13824462890625 343038.0 174.1487274169922 299437.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013640942 PEPMASS=156.138489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_15.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxybutyroyl amylamine [M+H-H2O]+ [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCNC(=O)CC(C)O INCHI=InChI=1S/C9H19NO2/c1-3-4-5-6-10-9(12)7-8(2)11/h8,11H,3-7H2,1-2H3,(H,10,12) INCHIAUX=HQMDDYCFFYRIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640942 USI=mzspec:GNPS:3-HYDROXY-ACYL-AMIDES-LIBRARY:accession:CCMSLIB00013640942 SCANS=1350 69.03419494628906 4603.0703125 71.0862808227539 45078.9921875 77.26931762695312 1011.3740844726562 86.060546875 3218.4677734375 114.09172821044922 2737.27587890625 139.2864532470703 1013.9332275390625 156.08009338378906 1667.4444580078125 156.13827514648438 31090.48046875 172.11109924316406 1258.978515625 END IONS BEGIN IONS TITLE=CCMSLIB00013640948 PEPMASS=188.164614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=KV_15.mzML SEQ=*..* IONMODE=Positive ORGANISM=3-HYDROXY-ACYL-AMIDES-LIBRARY NAME=3-hydroxypentanoyl amylamine [M+H]+ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCNC(=O)CC(O)CC INCHI=InChI=1S/C10H21NO2/c1-3-5-6-7-11-10(13)8-9(12)4-2/h9,12H,3-8H2,1-2H3,(H,11,13) 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