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MassBank Record: PS115701

2,3-Dihydro-p-coumaric Acid, HPPA, 4-Hydroxyphenylpropionic acid, Phloretic acid, 3-(4-Hydroxyphenyl)-propionic acid, Desaminotyrosine, 4-(2-Carboxyethyl)phenol, Phloretate, 3-(p-Hydroxyphenyl)propionic acid, 4-Hydroxyhydrocinnamic acid, 4-Hydroxybenzenepropanoic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS115701
RECORD_TITLE: 2,3-Dihydro-p-coumaric Acid, HPPA, 4-Hydroxyphenylpropionic acid, Phloretic acid, 3-(4-Hydroxyphenyl)-propionic acid, Desaminotyrosine, 4-(2-Carboxyethyl)phenol, Phloretate, 3-(p-Hydroxyphenyl)propionic acid, 4-Hydroxyhydrocinnamic acid, 4-Hydroxybenzenepropanoic 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, H52406.
COMMENT: PRIMe compound in-house ID N0122
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$NAME: 2,3-Dihydro-p-coumaric Acid
CH$NAME: HPPA
CH$NAME: 4-Hydroxyphenylpropionic acid
CH$NAME: Phloretic acid
CH$NAME: 3-(4-Hydroxyphenyl)-propionic acid
CH$NAME: Desaminotyrosine
CH$NAME: 4-(2-Carboxyethyl)phenol
CH$NAME: Phloretate
CH$NAME: 3-(p-Hydroxyphenyl)propionic acid
CH$NAME: 4-Hydroxyhydrocinnamic acid
CH$NAME: 4-Hydroxybenzenepropanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Propionic acid
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.176
CH$SMILES: C1=CC(=CC=C1CCC(=O)O)O
CH$IUPAC: InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
CH$LINK: CAS 501-97-3
CH$LINK: KEGG C01744
CH$LINK: PUBCHEM CID:10394
CH$LINK: INCHIKEY NMHMNPHRMNGLLB-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 167.23

PK$SPLASH: splash10-014i-0900000000-0a292712fe7f7fc415cc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  149.0 7266.0 79
  166.0 7952.0 86
  167.0 92408.0 999
//

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