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MassBank Record: MSBNK-RIKEN_ReSpect-PT110340

3,4-Dihydroxyphenylglycolic acid, 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid, DL-3,4-Dihydroxymandelic acid , alpha,3,4-Trihydroxyphenylacetic Acid, 3,4-Dihydroxymandelate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT110340
RECORD_TITLE: 3,4-Dihydroxyphenylglycolic acid, 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid, DL-3,4-Dihydroxymandelic acid , alpha,3,4-Trihydroxyphenylacetic Acid, 3,4-Dihydroxymandelate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: 3,4-Dihydroxyphenylglycolic acid
CH$NAME: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CH$NAME: DL-3,4-Dihydroxymandelic acid
CH$NAME: alpha,3,4-Trihydroxyphenylacetic Acid
CH$NAME: 3,4-Dihydroxymandelate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mandelic acid
CH$FORMULA: C8H8O5
CH$EXACT_MASS: 184.147
CH$SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
CH$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: INCHIKEY RGHMISIYKIHAJW-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 185.04497

PK$SPLASH: splash10-0002-9400000000-42f34c3c13cd670ff16f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  98.9341 76.89 682
  99.482 12.16 108
  99.9418 112.7 999
  126.8614 11.81 105
  143.858 41.06 364
  143.9169 31.63 280
  184.8727 14.93 132
//

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