ACCESSION: MSBNK-RIKEN-PR100416
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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$NAME: DL-3,4-Dihydroxymandelic acid
CH$NAME: 3,4-Dihydroxymandelate
CH$NAME: 3,4-Dihydroxyphenylglycolic acid
CH$NAME: alpha,3,4-Trihydroxyphenylacetic Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₈H₈O₅
CH$EXACT_MASS: 184.03717
CH$SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
CH$LINK: CAS 775-01-9
CH$LINK: CHEMSPIDER 77371
CH$LINK: KEGG C05580
CH$LINK: PUBCHEM CID:85782
CH$LINK: INCHIKEY RGHMISIYKIHAJW-UHFFFAOYSA-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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 185.04497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9400000000-42f34c3c13cd670ff16f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  98.9341 76.89 682
  99.4820 12.16 108
  99.9418 112.7 999
  126.8614 11.81 105
  143.8580 41.06 364
  143.9169 31.63 280
  184.8727 14.93 132
//