ACCESSION: MSBNK-RIKEN_ReSpect-PS027804
RECORD_TITLE: Lin, Linoleic acid, Telfairic acid, cis-9,12-Octadecadienoic acid, alpha-Linoleic acid, Linoleate, alpha-Lin, C18:2n-6(9,12); LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, L1376.
COMMENT: PRIMe compound in-house ID 278
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Lin
CH$NAME: Linoleic acid
CH$NAME: Telfairic acid
CH$NAME: cis-9,12-Octadecadienoic acid
CH$NAME: alpha-Linoleic acid
CH$NAME: Linoleate
CH$NAME: alpha-Lin
CH$NAME: C18:2n-6(9,12)
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Linoleic acid
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.452
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)
CH$LINK: CAS 60-33-3
CH$LINK: KEGG C01595
CH$LINK: PUBCHEM CID:5280450
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 281.25

PK$SPLASH: splash10-00di-9000000000-d8e50c1d7b3702ab3367
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  71.0 9555.0 82
  73.0 116144.0 999
  280.0 7463.0 64
//