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MassBank Record: KO001299

Linoleic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001299
RECORD_TITLE: Linoleic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4i-9200000000-7d34ed5900a17ffe3f9b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.900 59406.0 120
  59.000 495050.0 999
  71.200 79208.0 160
  78.800 44554.5 90
  96.700 39604.0 80
  118.800 34653.5 70
  132.900 108911.0 220
  174.600 39604.0 80
//

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