ACCESSION: MSBNK-RIKEN-PR100873
RECORD_TITLE: 3-Hydroxymandelic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: 3-Hydroxymandelic acid
CH$NAME: 3-Hydroxymandelate
CH$NAME: m-Hydroxymandelic Acid
CH$NAME: 3-Hydroxyphenylglycolic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: OC(=O)C(O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
CH$LINK: CAS 17119-15-2
CH$LINK: CHEMSPIDER 78444
CH$LINK: PUBCHEM CID:86957
CH$LINK: INCHIKEY OLSDAJRAVOVKLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70864737

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 167.03446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-72199f89fe731fcb25d0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0287 561.4 999
  123.0441 132 235
  167.0345 68.49 122
//