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MassBank Record: PS005101

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

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

ACCESSION: PS005101
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, 084-00682.
COMMENT: PRIMe compound in-house ID 51
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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 156.16

PK$SPLASH: splash10-0a4i-0900000000-4f3505d0988b60bf3842
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  110.0 164102.0 83
  155.0 242660.0 123
  156.0 1972059.0 999
//

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