ACCESSION: MSBNK-RIKEN_ReSpect-PS103204
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 40

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

PK$SPLASH: splash10-00r6-6900000000-f1bca7841d5984da2a68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.0 2846.0 49
  65.0 9723.0 167
  75.0 5511.0 95
  77.0 3699.0 64
  91.0 4611.0 79
  92.0 44763.0 769
  93.0 14203.0 244
  94.0 2430.0 42
  102.0 2242.0 39
  103.0 10497.0 180
  118.0 2568.0 44
  119.0 20024.0 344
  120.0 58125.0 999
  149.0 12312.0 212
  194.0 3687.0 63
  195.0 3502.0 60
//