MassBank Record: RP030402



 ?-linolenic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030402
RECORD_TITLE: ?-linolenic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 304

CH$NAME: ?-linolenic acid CH$NAME: linolenic acid CH$NAME: (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H30O2 CH$EXACT_MASS: 278.2246 CH$SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O CH$IUPAC: 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- CH$LINK: CAS 463-40-1 CH$LINK: CHEBI 27432 CH$LINK: KEGG C06427 CH$LINK: LIPIDMAPS LMFA01030152 CH$LINK: PUBCHEM CID:5280934 CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N CH$LINK: CHEMSPIDER 4444437
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.658 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0752 MS$FOCUSED_ION: PRECURSOR_M/Z 279.2319 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00lr-9210000000-994705a16fc1cbeef0e2 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 57.0693 58 10 65.0131 52 8 67.0536 4580 791 69.0339 42 7 69.0694 450 77 71.0487 124 21 79.0549 150 25 81.0695 5778 999 82.0732 220 38 83.0855 300 51 93.0693 192 33 95.0853 2570 444 96.0886 252 43 97.1008 210 36 99.0439 40 6 107.0859 80 13 109.1012 1050 181 109.2162 72 12 110.1048 68 11 111.0223 40 6 119.0845 36 6 120.0805 44 7 121.1001 54 9 123.117 360 62 131.0821 58 10 137.1319 322 55 139.0397 50 8 141.034 88 15 145.1017 66 11 149.0245 166 28 149.1328 106 18 151.1111 106 18 151.1474 52 8 153.1266 82 14 156.1028 52 8 159.1161 100 17 161.1323 128 22 163.1121 46 7 163.1468 60 10 163.1699 48 8 165.0902 62 10 165.1234 226 39 167.1067 44 7 171.1373 62 10 173.1315 360 62 174.1387 38 6 174.21 60 10 177.1646 56 9 178.1708 38 6 181.1237 96 16 187.1465 240 41 188.1506 42 7 189.0586 50 8 191.1442 110 19 193.1549 66 11 195.1374 90 15 201.1631 88 15 205.1585 54 9 209.1519 64 11 211.1705 54 9 215.1809 66 11 223.1682 238 41 235.1344 42 7 237.1834 40 6 243.2107 228 39 261.2224 300 51 263.227 44 7 277.2049 50 8 279.2305 1720 297 //