ACCESSION: MSBNK-RIKEN_ReSpect-PS102804
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 40

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

PK$SPLASH: splash10-0006-9000000000-31b2af79d317982bdf8a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  29.0 6029.0 33
  30.0 15039.0 83
  75.0 8241.0 45
  76.0 17680.0 97
  89.0 5456.0 30
  90.0 41280.0 227
  91.0 181338.0 999
//