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MassBank Record: MSBNK-RIKEN_ReSpect-PS098707

alpha-Hydroxyhydrocinnamic acid, DL-3-Phenyllactic acid , beta-Phenyllactic acid, 2-Hydroxy-3-phenylpropanoic Acid, 2-Hydroxy-3-phenylpropionic acid, 3-Phenyllactate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS098707
RECORD_TITLE: alpha-Hydroxyhydrocinnamic acid, DL-3-Phenyllactic acid , beta-Phenyllactic acid, 2-Hydroxy-3-phenylpropanoic Acid, 2-Hydroxy-3-phenylpropionic acid, 3-Phenyllactate; 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 SIGMA, P7251.
COMMENT: PRIMe compound in-house ID N0045
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$NAME: alpha-Hydroxyhydrocinnamic acid
CH$NAME: DL-3-Phenyllactic acid
CH$NAME: beta-Phenyllactic acid
CH$NAME: 2-Hydroxy-3-phenylpropanoic Acid
CH$NAME: 2-Hydroxy-3-phenylpropionic acid
CH$NAME: 3-Phenyllactate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Lactic acid
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.176
CH$SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
CH$IUPAC: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
CH$LINK: CAS 828-01-3
CH$LINK: KEGG C05607
CH$LINK: PUBCHEM CID:643327
CH$LINK: INCHIKEY VOXXWSYKYCBWHO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 165.13

PK$SPLASH: splash10-014i-0900000000-6b1fbe9788f56764f31d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  147.0 29534.0 77
  164.0 32234.0 84
  165.0 382601.0 999
//

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