ACCESSION: PR100527
RECORD_TITLE: Sinapic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: Sinapic acid
CH$NAME: SA
CH$NAME: Sin
CH$NAME: Sinapate
CH$NAME: Sinapinic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 4-Hydroxy-3,5-dimethoxy-cinnamic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.06847
CH$SMILES: COc(c1)c(O)c(OC)cc(C=CC(O)=O)1
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
CH$LINK: CAS 530-59-6
CH$LINK: CHEMSPIDER 553361
CH$LINK: KAPPAVIEW KPC00975
CH$LINK: KEGG C00482
CH$LINK: KNAPSACK C00002776
CH$LINK: PUBCHEM CID:637775
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 223.06067
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0022 128.2 223
  93.0480 298.6 520
  121.0467 382.5 665
  135.0633 55.93 97
  149.0435 565.9 985
  163.0625 76.74 134
  164.0708 464.1 807
  165.0419 71.42 124
  179.0961 71.05 124
  193.0406 300.3 522
  208.0669 369.2 642
  223.0607 574.2 999
  223.0901 381.7 664
