ACCESSION: MSBNK-BGC_Munich-RP029501
RECORD_TITLE: Linoleic 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 295

CH$NAME: Linoleic acid
CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.2402
CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
CH$LINK: CAS 60-33-3
CH$LINK: CHEBI 17351
CH$LINK: KEGG C01595
CH$LINK: LIPIDMAPS LMFA01030120
CH$LINK: PUBCHEM CID:5280450
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: CHEMSPIDER 4444105
CH$LINK: COMPTOX DTXSID2025505

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$CHROMATOGRAPHY: RETENTION_TIME 6.958 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2475
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$SPLASH: splash10-03e9-1390000000-73eaf0fab6be146bc482
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  56.1558 68 8
  56.1765 90 10
  64.0628 62 7
  67.0862 46 5
  83.0849 866 102
  85.1006 56 6
  89.2476 48 5
  93.0289 36 4
  94.016 66 7
  95.0847 188 22
  97.0654 74 8
  97.1009 1150 135
  99.081 170 20
  103.1702 76 8
  109.1016 100 11
  111.1171 416 49
  117.1138 40 4
  123.0306 66 7
  123.0802 48 5
  123.1161 84 9
  124.1121 38 4
  125.0961 44 5
  125.1327 242 28
  126.0785 36 4
  127.0402 58 6
  132.9914 38 4
  139.1489 120 14
  147.1159 94 11
  149.0229 128 15
  149.1324 134 15
  151.1131 162 19
  151.1474 70 8
  153.102 62 7
  153.1269 80 9
  153.1633 98 11
  155.106 102 12
  157.1229 126 14
  160.1238 68 8
  161.0708 36 4
  161.1332 168 19
  162.1404 80 9
  163.0557 54 6
  163.0881 64 7
  163.1477 268 31
  165.0094 44 5
  165.1629 126 14
  167.1444 324 38
  167.1795 38 4
  168.0646 42 4
  169.1219 194 22
  169.1543 52 6
  170.0932 72 8
  171.1387 448 52
  171.2112 42 4
  175.1473 240 28
  179.0239 42 4
  179.1073 86 10
  179.1787 196 23
  181.1581 114 13
  181.1705 46 5
  182.0225 48 5
  183.1371 294 34
  183.1745 48 5
  185.1553 244 28
  185.1763 44 5
  187.1079 44 5
  188.0476 40 4
  189.1639 166 19
  190.0285 40 4
  193.1592 382 45
  194.0827 36 4
  194.1611 48 5
  195.1618 48 5
  197.1542 418 49
  199.1679 260 30
  200.1752 42 4
  203.1798 72 8
  205.0847 188 22
  205.1702 36 4
  207.1732 294 34
  208.179 48 5
  211.1673 352 41
  213.1584 44 5
  214.1223 42 4
  217.2526 36 4
  218.2127 56 6
  219.2077 60 7
  221.0926 38 4
  221.2252 230 27
  225.1844 404 47
  227.2003 48 5
  228.1601 58 6
  229.2653 88 10
  230.1418 62 7
  232.1793 56 6
  236.1067 36 4
  237.2088 48 5
  239.2018 74 8
  240.0538 50 5
  242.13 48 5
  243.0891 58 6
  243.1933 44 5
  245.2264 2538 298
  246.0076 38 4
  246.022 98 11
  246.2295 360 42
  247.2262 72 8
  247.2392 244 28
  256.0619 58 6
  256.2389 76 8
  260.0446 42 4
  263.237 8480 999
  264.2402 1058 124
  277.2018 40 4
  277.2466 102 12
  278.1631 58 6
  279.2322 356 41
  280.1328 66 7
  281.2473 5176 609
  283.2482 106 12
//