ACCESSION: MSBNK-RIKEN_ReSpect-PS069807
RECORD_TITLE: Lignoceric Acid, Carboxylic Acid C24, Tetracosaoic 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 Wako/MPBio, 596-30721/195288.
COMMENT: PRIMe compound in-house ID S0091
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$NAME: Lignoceric Acid
CH$NAME: Carboxylic Acid C24
CH$NAME: Tetracosaoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Lignoceric acid
CH$FORMULA: C₂₄H₄₈O₂
CH$EXACT_MASS: 368.646
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
CH$LINK: CAS 557-59-5
CH$LINK: KEGG C08320
CH$LINK: PUBCHEM CID:11197
CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 367.59

PK$SPLASH: splash10-014i-0009000000-01d5969981116cdbe7ce
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
367.0 90638.0 999
368.0 11376.0 125
//