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MassBank Record: MSBNK-RIKEN_ReSpect-PS049402

Methyl octadecanoate, Stearic acid methyl ester, methyl stearate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS049402
RECORD_TITLE: Methyl octadecanoate, Stearic acid methyl ester, methyl stearate; 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, S5376.
COMMENT: PRIMe compound in-house ID H0091
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$NAME: Methyl octadecanoate
CH$NAME: Stearic acid methyl ester
CH$NAME: methyl stearate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Stearic acid
CH$FORMULA: C19H38O2
CH$EXACT_MASS: 298.511
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
CH$LINK: CAS 112-61-8
CH$LINK: PUBCHEM CID:8201
CH$LINK: INCHIKEY HPEUJPJOZXNMSJ-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 299.31

PK$SPLASH: splash10-001i-0090000000-804ba6de8c20d2188541
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  281.0 175276.0 999
//

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