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MassBank Record: MSBNK-RIKEN_ReSpect-PS099508

2-Hydroxyphenylacetic acid, 2-Hydroxyphenylacetate, 2-Hydroxy-2-phenylacetic Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS099508
RECORD_TITLE: 2-Hydroxyphenylacetic acid, 2-Hydroxyphenylacetate, 2-Hydroxy-2-phenylacetic 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, H49804.
COMMENT: PRIMe compound in-house ID N0053
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$NAME: 2-Hydroxyphenylacetic acid
CH$NAME: 2-Hydroxyphenylacetate
CH$NAME: 2-Hydroxy-2-phenylacetic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetic acid
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.149
CH$SMILES: C1=CC=C(C(=C1)CC(=O)O)O
CH$IUPAC: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 614-75-5
CH$LINK: KEGG C05852
CH$LINK: PUBCHEM CID:11970
CH$LINK: INCHIKEY CCVYRRGZDBSHFU-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 151.12

PK$SPLASH: splash10-0a4i-0900000000-6ef4640a454be25f4e19
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  106.0 9621.0 84
  107.0 114733.0 999
  151.0 4360.0 38
//

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