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MassBank Record: MSBNK-RIKEN_ReSpect-PT210370

(R)-2-Hydroxy-2-phenylacetate, (2R)-2-hydroxy-2-phenylacetic acid, (R)-2-Hydroxy-2-phenylacetic acid, D-2-Phenylglycolic acid, (R)-(-)-mandelic acid, (R)-Mandelate, D-(-)-Amygdalic Acid, D(-)-Mandelic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT210370
RECORD_TITLE: (R)-2-Hydroxy-2-phenylacetate, (2R)-2-hydroxy-2-phenylacetic acid, (R)-2-Hydroxy-2-phenylacetic acid, D-2-Phenylglycolic acid, (R)-(-)-mandelic acid, (R)-Mandelate, D-(-)-Amygdalic Acid, D(-)-Mandelic 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$NAME: (R)-2-Hydroxy-2-phenylacetate
CH$NAME: (2R)-2-hydroxy-2-phenylacetic acid
CH$NAME: (R)-2-Hydroxy-2-phenylacetic acid
CH$NAME: D-2-Phenylglycolic acid
CH$NAME: (R)-(-)-mandelic acid
CH$NAME: (R)-Mandelate
CH$NAME: D-(-)-Amygdalic Acid
CH$NAME: D(-)-Mandelic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Mandelic acid
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.149
CH$SMILES: C1=CC=C(C=C1)C(C(=O)O)O
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
CH$LINK: CAS 611-71-2
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-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 151.03954

PK$SPLASH: splash10-0udi-0900000000-26a5fcf7f098faa99c2d
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  107.0502 27.68 416
  151.0395 66.54 999
//

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