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MassBank Record: KO001296

Linoleic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001296
RECORD_TITLE: Linoleic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004i-0090000000-3406b2b2d5756807e1cd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.100 1341585.5 4
  72.800 54455.5 1
  83.300 44554.5 1
  97.000 49505.0 1
  125.600 34653.5 1
  141.000 158416.0 1
  141.400 59406.0 1
  146.900 39604.0 1
  152.700 19802.0 1
  157.200 272277.5 1
  179.100 44554.5 1
  182.900 24752.5 1
  190.400 19802.0 1
  197.500 49505.0 1
  207.200 34653.5 1
  219.400 1896041.5 6
  220.400 49505.0 1
  235.200 103960.5 1
  239.100 34653.5 1
  250.700 69307.0 1
  259.100 19802.0 1
  261.300 529703.5 2
  279.400 320817152.5 999
//

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