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MassBank Record: MSBNK-RIKEN_ReSpect-PS003203

PHPA, 4-Hydroxyphenylacetic acid, 4-Hydroxyphenylacetate, 4-Carboxymethylphenol, 4-Hydroxyphenylethanoic Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS003203
RECORD_TITLE: PHPA, 4-Hydroxyphenylacetic acid, 4-Hydroxyphenylacetate, 4-Carboxymethylphenol, 4-Hydroxyphenylethanoic 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, H50004.
COMMENT: PRIMe compound in-house ID 32
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$NAME: PHPA
CH$NAME: 4-Hydroxyphenylacetic acid
CH$NAME: 4-Hydroxyphenylacetate
CH$NAME: 4-Carboxymethylphenol
CH$NAME: 4-Hydroxyphenylethanoic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Ethanoic acid
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.149
CH$SMILES: C1=CC(=CC=C1CC(=O)O)O
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 156-38-7
CH$LINK: KEGG C00642
CH$LINK: PUBCHEM CID:127
CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059745

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 152.11

PK$SPLASH: splash10-00xr-9000000000-1588a41bbc8948ae38f2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  49.0 4731.0 75
  50.0 2671.0 43
  69.0 34113.0 543
  70.0 62770.0 999
  90.0 7839.0 125
  91.0 10788.0 172
//

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