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MassBank Record: PT211790

2-O-sinapoylmalate , Sinapoyl malate, Sinapoyl-(S)-malate, (2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT211790
RECORD_TITLE: 2-O-sinapoylmalate , Sinapoyl malate, Sinapoyl-(S)-malate, (2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-O-sinapoylmalate
CH$NAME: Sinapoyl malate
CH$NAME: Sinapoyl-(S)-malate
CH$NAME: (2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid
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: INCHIKEY DUDGAPSRYCQPBG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 339.07161

PK$SPLASH: splash10-00di-0950000000-abc8d5e2c87826365578
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.0153 296.1 161
  93.0348 85.19 46
  115.0032 224.8 122
  121.0289 537.1 292
  133.0134 263.2 143
  147.0444 87.83 48
  149.0235 1268.0 690
  164.0467 925.0 504
  179.0704 83.85 46
  193.0131 50.2 27
  208.037 91.7 50
  223.0596 1835.0 999
  224.065 49.94 27
  339.0716 51.01 28
//

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