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MassBank Record: MSBNK-RIKEN_ReSpect-PT210350

2-hydroxy-2-(3-hydroxyphenyl)acetic acid, 3-Hydroxymandelic acid , 3-Hydroxymandelate, m-Hydroxymandelic Acid, 3-Hydroxyphenylglycolic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT210350
RECORD_TITLE: 2-hydroxy-2-(3-hydroxyphenyl)acetic acid, 3-Hydroxymandelic acid , 3-Hydroxymandelate, m-Hydroxymandelic Acid, 3-Hydroxyphenylglycolic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: 2-hydroxy-2-(3-hydroxyphenyl)acetic acid
CH$NAME: 3-Hydroxymandelic acid
CH$NAME: 3-Hydroxymandelate
CH$NAME: m-Hydroxymandelic Acid
CH$NAME: 3-Hydroxyphenylglycolic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mandelic acid
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.148
CH$SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
CH$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: INCHIKEY OLSDAJRAVOVKLG-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 NEGATIVE
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 167.03446

PK$SPLASH: splash10-00di-0900000000-72199f89fe731fcb25d0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0287 561.4 999
  123.0441 132.0 235
  167.0345 68.49 122
//

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