ACCESSION: MSBNK-Keio_Univ-KO001297
RECORD_TITLE: Linoleic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L030

CH$NAME: (9Z, 12Z)-Octadecadienoate
CH$NAME: Linoleic acid
CH$NAME: 9-cis,12-cis-Octadecadienoic acid
CH$NAME: (9Z,12Z)-Octadecadienoic acid
CH$NAME: 9-cis,12-cis-Octadecadienoate
CH$NAME: Linoleate
CH$COMPOUND_CLASS: Natural Product
CH$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: CAS 60-33-3
CH$LINK: CHEBI 30245
CH$LINK: KEGG C01595
CH$LINK: NIKKAJI J4.801A
CH$LINK: PUBCHEM SID:4750
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: COMPTOX DTXSID2025505

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-2fb4975278fa4d118f43
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.100 1202971.5 21
  71.000 24752.5 1
  73.600 34653.5 1
  78.600 39604.0 1
  83.100 138614.0 2
  96.900 158416.0 3
  106.500 34653.5 1
  109.000 29703.0 1
  111.400 19802.0 1
  112.700 49505.0 1
  115.100 34653.5 1
  120.700 19802.0 1
  122.500 59406.0 1
  125.300 24752.5 1
  134.100 39604.0 1
  141.000 29703.0 1
  145.100 9901.0 1
  157.200 188119.0 3
  160.900 44554.5 1
  175.000 44554.5 1
  179.000 79208.0 1
  205.500 108911.0 2
  219.500 1287130.0 23
  220.300 29703.0 1
  233.000 69307.0 1
  243.500 148515.0 3
  259.300 138614.0 2
  261.100 1480199.5 26
  279.100 9881198.0 174
  279.400 56792136.0 999
//