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MassBank Record: PS067801

Beheninic Acid, Docosanoate, Carboxylic Acid C22, 1-Docosanoic acid, Behenic acid, Docosanoic acid from Rapeseed; LC-ESI-QQ; MS2

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

ACCESSION: PS067801
RECORD_TITLE: Beheninic Acid, Docosanoate, Carboxylic Acid C22, 1-Docosanoic acid, Behenic acid, Docosanoic acid from Rapeseed; 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 Wako, 049-28492 .
COMMENT: PRIMe compound in-house ID S0066
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$NAME: Beheninic Acid
CH$NAME: Docosanoate
CH$NAME: Carboxylic Acid C22
CH$NAME: 1-Docosanoic acid
CH$NAME: Behenic acid
CH$NAME: Docosanoic acid from Rapeseed
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Docosanoic acid
CH$FORMULA: C22H44O2
CH$EXACT_MASS: 340.592
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
CH$LINK: CAS 112-85-6
CH$LINK: KEGG C08281
CH$LINK: PUBCHEM CID:8215
CH$LINK: INCHIKEY UKMSUNONTOPOIO-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 340.6

PK$SPLASH: splash10-0006-0009000000-30a387ab003f629cbc98
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  339.0 5299.0 59
  340.0 90287.0 999
  341.0 32889.0 364
//

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