ACCESSION: MSBNK-Kyoto_Univ-CA000167
RECORD_TITLE: Linoleic acid; FAB-EBEB; MS2; m/z: 279.23; [M-H]-
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000167.jpg

CH$NAME: Linoleic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.24023
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(O)=O
CH$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$LINK: CHEBI 17351 30245
CH$LINK: CHEMSPIDER 4444105
CH$LINK: KEGG C01595 D01928
CH$LINK: LIPIDMAPS LMFA01030120
CH$LINK: PUBCHEM CID:5280450
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: COMPTOX DTXSID2025505

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 279.3064
MS$FOCUSED_ION: PRECURSOR_M/Z 279.23
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-1e60655fb120c64bddff
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.8874 0.32 3
  57.8994 2.18 22
  58.9018 0.10 1
  70.9066 3.07 31
  71.9154 0.37 4
  85.9483 0.62 6
  98.9847 0.65 6
  100.0102 0.29 3
  113.0517 1.22 12
  114.0638 0.22 2
  127.0680 5.13 51
  141.0611 0.87 9
  153.0627 0.14 1
  155.0692 0.24 2
  167.1227 0.86 9
  181.1282 1.29 13
  182.1320 0.45 4
  193.1129 0.35 3
  195.1238 1.20 12
  207.1497 1.02 10
  208.1629 0.26 3
  209.1724 0.18 2
  221.2461 2.29 23
  222.2534 0.42 4
  235.1870 1.99 20
  237.1854 0.14 1
  249.1852 1.12 11
  251.2118 0.17 2
  261.3741 0.42 4
  263.2339 0.94 9
  277.2610 3.03 30
  279.3064 99.97 999
//