ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 4444437
CH$LINK: COMPTOX DTXSID7025506

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
//