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MassBank Record: MSBNK-RIKEN_ReSpect-PS096402

(S)-alpha-Methylbenzeneacetic Acid, (S)-(+)-2-Phenylpropionate, (S)-(+)-Hydratropic acid, (S)-HTA, (S)-Hydratropasaeure, (S)-(+)-2-Phenylpropionic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS096402
RECORD_TITLE: (S)-alpha-Methylbenzeneacetic Acid, (S)-(+)-2-Phenylpropionate, (S)-(+)-Hydratropic acid, (S)-HTA, (S)-Hydratropasaeure, (S)-(+)-2-Phenylpropionic 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, 279900.
COMMENT: PRIMe compound in-house ID N0022
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$NAME: (S)-alpha-Methylbenzeneacetic Acid
CH$NAME: (S)-(+)-2-Phenylpropionate
CH$NAME: (S)-(+)-Hydratropic acid
CH$NAME: (S)-HTA
CH$NAME: (S)-Hydratropasaeure
CH$NAME: (S)-(+)-2-Phenylpropionic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Propionic acid
CH$FORMULA: C9H10O2
CH$EXACT_MASS: 150.177
CH$SMILES: CC(C1=CC=CC=C1)C(=O)O
CH$IUPAC: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
CH$LINK: CAS 7782-24-3
CH$LINK: PUBCHEM CID:2724622
CH$LINK: INCHIKEY YPGCWEMNNLXISK-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 151.18

PK$SPLASH: splash10-014i-9000000000-f1fa4fceee115e1b5dbf
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.0 8318.0 94
  69.0 88401.0 999
  88.0 3016.0 34
  89.0 25386.0 287
  90.0 12025.0 136
//

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