ACCESSION: MSBNK-BGC_Munich-RP029503
RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-9000000000-59416a5aad3f4a07f1ff
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0174 40 27
  57.0698 108 74
  59.0486 88 60
  68.0576 70 48
  72.0439 48 33
  72.0802 56 38
  77.038 94 65
  81.0694 1444 999
  83.049 142 98
  83.0854 660 456
  84.0926 68 47
  87.0437 38 26
  88.0748 44 30
  92.0575 98 67
  93.0697 394 272
  95.0851 770 532
  97.1007 164 113
  108.0899 44 30
  123.118 86 59
  149.0233 108 74
  151.1469 40 27
  160.0762 42 29
//