ACCESSION: MSBNK-RIKEN-PR101055
RECORD_TITLE: Sinapoyl malate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2012.05.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Sinapoyl malate
CH$NAME: Sinapoyl-(S)-malate
CH$NAME: 2-O-sinapoylmalate
CH$COMPOUND_CLASS: Carboxylic ester
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.07943
CH$SMILES: OC(=O)CC(C(O)=O)OC(=O)C=Cc(c1)cc(OC)c(O)c(OC)1
CH$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)/b4-3+/t11-/m0/s1
CH$LINK: CAS 92344-58-6
CH$LINK: CHEMSPIDER 10128116
CH$LINK: KEGG C02887
CH$LINK: PUBCHEM CID:11953815
CH$LINK: INCHIKEY DUDGAPSRYCQPBG-UFFNRZRYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 341.08725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
  91.0560 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
//