ACCESSION: MSBNK-RIKEN_ReSpect-PS031502
RECORD_TITLE: (Z)-Octadec-9-enoic acid, Pamolyn, Fat Acid, cis-9-Octadecenoic acid, Oleate, Oleic acid, Elainic acid; 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-ALDRICH, O1008.
COMMENT: PRIMe compound in-house ID 315
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$NAME: (Z)-Octadec-9-enoic acid
CH$NAME: Pamolyn
CH$NAME: Fat Acid
CH$NAME: cis-9-Octadecenoic acid
CH$NAME: Oleate
CH$NAME: Oleic acid
CH$NAME: Elainic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Oleic acid
CH$FORMULA: C₁₈H₃₄O₂
CH$EXACT_MASS: 282.468
CH$SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)
CH$LINK: CAS 112-80-1
CH$LINK: KEGG C00712
CH$LINK: PUBCHEM CID:445639
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 282.29

PK$SPLASH: splash10-001i-0090000000-81e6d0f612a025971314
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
281.0 10757.0 119
282.0 89999.0 999
//