ACCESSION: MSBNK-BGC_Munich-RP030401
RECORD_TITLE: ?-linolenic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-004i-0190000000-e61ff836ff76d4d5c740
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  46.2291 50 1
  60.1876 44 1
  65.0389 74 2
  67.2056 40 1
  69.0701 50 1
  74.1672 56 1
  81.0694 716 23
  83.0852 152 4
  88.1123 74 2
  95.0854 724 23
  97.1013 166 5
  103.0636 46 1
  103.1481 76 2
  105.221 38 1
  109.0286 38 1
  109.1009 638 20
  110.1045 62 2
  111.1167 150 4
  111.1746 46 1
  118.0514 74 2
  123.1158 320 10
  125.1295 90 2
  129.009 44 1
  131.0819 52 1
  135.1159 48 1
  136.004 42 1
  137.0922 68 2
  137.1298 140 4
  140.0958 88 2
  141.0323 46 1
  141.1521 40 1
  146.1537 66 2
  147.1118 60 1
  149.0464 56 1
  150.0325 52 1
  150.1033 42 1
  151.0874 52 1
  151.1115 60 1
  151.1473 228 7
  152.1163 42 1
  156.0434 66 2
  161.0254 102 3
  161.1052 36 1
  161.1161 88 2
  161.1336 52 1
  162.1353 88 2
  163.1091 82 2
  163.1457 40 1
  165.1271 224 7
  165.1623 80 2
  166.051 72 2
  166.0613 60 1
  166.1319 44 1
  167.0013 72 2
  168.0533 40 1
  169.0876 42 1
  169.1216 116 3
  173.0227 114 3
  173.131 116 3
  174.1375 40 1
  177.1264 162 5
  177.1614 108 3
  179.142 206 6
  180.1263 42 1
  181.051 50 1
  181.1206 202 6
  182.1915 40 1
  183.1368 198 6
  184.1 50 1
  184.1454 100 3
  185.0922 68 2
  185.1338 48 1
  187.147 80 2
  188.1271 38 1
  188.2126 68 2
  191.1429 58 1
  191.1785 42 1
  195.139 182 5
  197.1528 90 2
  198.1738 54 1
  201.1644 136 4
  204.9921 58 1
  205.0851 102 3
  205.159 170 5
  206.142 62 2
  209.1527 382 12
  211.1563 56 1
  212.0714 52 1
  213.1395 40 1
  219.0091 74 2
  219.0223 54 1
  219.0914 54 1
  219.1711 54 1
  219.2072 44 1
  219.2451 52 1
  220.1776 42 1
  222.174 52 1
  223.1679 366 12
  224.0145 178 5
  224.0264 44 1
  224.0705 62 2
  226.0485 72 2
  226.1568 44 1
  228.0907 42 1
  231.1191 78 2
  237.1855 158 5
  238.1782 98 3
  241.0643 40 1
  242.0623 56 1
  243.1722 52 1
  243.21 750 24
  244.1773 36 1
  244.2137 102 3
  246.066 50 1
  251.2265 38 1
  253.2392 72 2
  256.0399 58 1
  257.196 50 1
  258.196 48 1
  261.2196 1174 38
  262.2276 176 5
  263.2469 48 1
  265.0017 42 1
  269.1168 38 1
  275.1621 580 19
  275.2486 64 2
  278.1615 50 1
  279.2311 30432 999
  281.1419 76 2
  281.236 298 9
//