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MassBank Record: PS102805

Phenylacetylglycine, Phenyl-Ac-Gly, Phenaceturic acid, Phenylacetoamidoacetic Acid, N-Phenacetylglycine; LC-ESI-QQ; MS2

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

ACCESSION: PS102805
RECORD_TITLE: Phenylacetylglycine, Phenyl-Ac-Gly, Phenaceturic acid, Phenylacetoamidoacetic Acid, N-Phenacetylglycine; 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 Wako, 163-00821.
COMMENT: PRIMe compound in-house ID N0086
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$NAME: Phenylacetylglycine
CH$NAME: Phenyl-Ac-Gly
CH$NAME: Phenaceturic acid
CH$NAME: Phenylacetoamidoacetic Acid
CH$NAME: N-Phenacetylglycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C10H11NO3
CH$EXACT_MASS: 193.202
CH$SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)O
CH$IUPAC: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
CH$LINK: CAS 500-98-1
CH$LINK: KEGG C05598
CH$LINK: PUBCHEM CID:68144
CH$LINK: INCHIKEY UTYVDVLMYQPLQB-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 194.21

PK$SPLASH: splash10-0006-9000000000-2b257b3229901798c0aa
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  65.0 11400.0 78
  90.0 38607.0 263
  91.0 146444.0 999
//

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