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MassBank Record: PS117909

2-O-sinapoylmalate , Sinapoyl malate, Sinapoyl-(S)-malate; LC-ESI-QQ; MS2

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

ACCESSION: PS117909
RECORD_TITLE: 2-O-sinapoylmalate , Sinapoyl malate, Sinapoyl-(S)-malate; 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 Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0026
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$NAME: 2-O-sinapoylmalate
CH$NAME: Sinapoyl malate
CH$NAME: Sinapoyl-(S)-malate
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Sinapoyl malate
CH$FORMULA: C15H16O9
CH$EXACT_MASS: 340.284
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)
CH$LINK: CAS 92344-58-6
CH$LINK: KEGG C02887
CH$LINK: PUBCHEM CID:11953815
CH$LINK: INCHIKEY DUDGAPSRYCQPBG-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 339.31

PK$SPLASH: splash10-0229-0790000000-d0b73c7f5f1680b031d8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0 3572.0 70
  133.0 13359.0 262
  163.0 7448.0 146
  164.0 28630.0 561
  222.0 8235.0 161
  223.0 50971.0 999
//

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