ACCESSION: MSBNK-RIKEN_ReSpect-PS103703
RECORD_TITLE: (R)-2-Hydroxy-2-phenylacetate, (R)-2-Hydroxy-2-phenylacetic acid, D-2-Phenylglycolic acid, (R)-(-)-mandelic acid, (R)-Mandelate, D-(-)-Amygdalic Acid, D(-)-Mandelic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, M2209.
COMMENT: PRIMe compound in-house ID N0095
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: (R)-2-Hydroxy-2-phenylacetate
CH$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: KEGG C01983
CH$LINK: PUBCHEM CID:11914
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 152.18

PK$SPLASH: splash10-00di-9000000000-6b367697a5b56d93b576
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  70.0 94255.0 999
  71.0 4838.0 51
  89.0 9194.0 97
  112.0 4374.0 46
//