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MassBank Record: PT111790

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: PT111790
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 POSITIVE
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 341.08725

PK$SPLASH: splash10-0a6r-2950000000-aaa7feafb67101764415
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0419 21.29 42
  76.0336 13.59 27
  89.0402 21.39 42
  91.056 205.1 406
  101.0395 17.8 35
  104.0279 11.2 22
  117.0341 16.47 33
  118.0443 12.53 25
  119.0504 206.9 410
  129.0339 38.53 76
  132.0219 27.17 54
  135.0455 16.57 33
  147.0454 157.6 312
  149.0258 25.93 51
  164.0465 14.4 29
  175.0409 272.1 539
  176.0469 12.38 25
  179.0716 17.13 34
  207.0663 504.2 999
  341.0872 18.82 37
//

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