ACCESSION: MSBNK-RIKEN_ReSpect-PS071803
RECORD_TITLE: L-Histidine, Glyoxaline-5-alanine, L-alpha-Amino-beta-imidazolepropionic Acid, (S)-2-Amino-3-(4-imidazolyl)propionic acid, L-His; 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, 086-00681.
COMMENT: PRIMe compound in-house ID S0115
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$NAME: L-Histidine
CH$NAME: Glyoxaline-5-alanine
CH$NAME: L-alpha-Amino-beta-imidazolepropionic Acid
CH$NAME: (S)-2-Amino-3-(4-imidazolyl)propionic acid
CH$NAME: L-His
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.157
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
CH$LINK: CAS 71-00-1
CH$LINK: KEGG C00135
CH$LINK: PUBCHEM CID:6274
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-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 156.15

PK$SPLASH: splash10-03e9-6900000000-0915bf3d9a98ffe06986
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0 3295.0 36
  68.0 3602.0 40
  81.0 7209.0 79
  82.0 16372.0 180
  83.0 34921.0 384
  92.0 3100.0 34
  93.0 16458.0 181
  95.0 10977.0 121
  109.0 26713.0 294
  110.0 90745.0 999
  155.0 3122.0 34
  156.0 2914.0 32
//