ACCESSION: MSBNK-BGC_Munich-RP029502
RECORD_TITLE: Linoleic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.958 min
AC$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$SPLASH: splash10-000t-9840000000-96a843bd422057a68fe1
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  71.0361 50 24
  71.085 518 256
  73.0068 42 20
  83.0849 2014 999
  85.0644 126 62
  89.0601 86 42
  93.0689 200 99
  95.0848 586 290
  97.0647 182 90
  97.1005 1082 536
  99.0795 50 24
  100.0181 36 17
  100.0276 66 32
  105.0709 46 22
  107.0858 210 104
  111.0809 48 23
  111.117 302 149
  119.0856 66 32
  123.0809 110 54
  123.1164 42 20
  133.1005 208 103
  135.0813 38 18
  135.1168 60 29
  143.1072 56 27
  147.1168 176 87
  148.1204 64 31
  149.0231 346 171
  149.1316 326 161
  151.0868 68 33
  151.1108 222 110
  153.165 40 19
  161.1311 378 187
  162.1356 96 47
  163.1468 152 75
  165.1275 102 50
  167.1423 102 50
  168.1521 48 23
  175.1471 496 246
  177.1645 56 27
  179.178 118 58
  181.1563 134 66
  189.1656 258 127
  190.1657 56 27
  191.1401 46 22
  193.0638 38 18
  193.1588 142 70
  203.1782 110 54
  205.193 44 21
  207.1759 64 31
  208.1808 94 46
  209.1543 38 18
  217.1967 46 22
  219.21 198 98
  221.1896 130 64
  221.2268 176 87
  243.2119 42 20
  245.2259 1032 511
  246.236 74 36
  262.2248 48 23
  263.2378 414 205
  264.2341 46 22
  265.2522 86 42
  279.0889 44 21
  283.2288 44 21
//