ACCESSION: MSBNK-RIKEN_ReSpect-PS103203
RECORD_TITLE: p-Aminohippuric acid, N-(4-Aminobenzoyl)glycine, PAH, N-(p-Aminobenzoyl)aminoacetic Acid, 4-Aminohippurate, Nefrotest; 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 SIGMA, A1422.
COMMENT: PRIMe compound in-house ID N0090
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$NAME: p-Aminohippuric acid
CH$NAME: N-(4-Aminobenzoyl)glycine
CH$NAME: PAH
CH$NAME: N-(p-Aminobenzoyl)aminoacetic Acid
CH$NAME: 4-Aminohippurate
CH$NAME: Nefrotest
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C₉H₁₀N₂O₃
CH$EXACT_MASS: 194.19
CH$SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)N
CH$IUPAC: InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
CH$LINK: CAS 61-78-9
CH$LINK: KEGG D06890
CH$LINK: PUBCHEM CID:2148
CH$LINK: INCHIKEY HSMNQINEKMPTIC-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 195.21

PK$SPLASH: splash10-00di-1900000000-2e22bf9faaf6090d0d7b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.0 19573.0 142
  93.0 6118.0 44
  94.0 6949.0 50
  103.0 4899.0 35
  119.0 36806.0 266
  120.0 138060.0 999
  148.0 11107.0 80
  149.0 25459.0 184
  194.0 7453.0 54
  195.0 17073.0 124
//