ACCESSION: MSBNK-RIKEN_ReSpect-PS117902
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 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 339.6

PK$SPLASH: splash10-000i-0009000000-96cdba93b7d07820c5c5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  111.0 4987.0 53
  213.0 3885.0 42
  338.0 5782.0 62
  339.0 93367.0 999
  340.0 15371.0 164
//