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MassBank Record: KO001298

Linoleic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001298
RECORD_TITLE: Linoleic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a6r-9390000000-37f833673c248405c8ef
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.300 34653.5 39
  59.000 896040.5 999
  71.300 54455.5 61
  83.300 19802.0 22
  97.100 123762.5 138
  114.900 49505.0 55
  120.800 9901.0 11
  126.700 19802.0 22
  132.700 118812.0 132
  157.500 103960.5 116
  175.000 128713.0 144
  219.400 331683.5 370
  219.700 108911.0 121
  221.200 24752.5 28
  261.200 29703.0 33
  279.400 633664.0 706
//

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