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MassBank Record: PT200510

(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid, L-Histidine, Glyoxaline-5-alanine, L-alpha-Amino-beta-imidazolepropionic Acid, (S)-2-Amino-3-(4-imidazolyl)propionic acid, L-His; LC-ESI-QTOF; MS2

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

ACCESSION: PT200510
RECORD_TITLE: (2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid, L-Histidine, Glyoxaline-5-alanine, L-alpha-Amino-beta-imidazolepropionic Acid, (S)-2-Amino-3-(4-imidazolyl)propionic acid, L-His; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid
CH$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: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 154.06167

PK$SPLASH: splash10-0udi-3900000000-e4fa4911c4ebd02263b9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0108 15.25 52
  80.0388 23.91 81
  81.0462 22.97 78
  93.0461 131.1 447
  108.0567 14.4 49
  110.0719 35.88 122
  136.051 25.48 87
  137.0352 91.08 310
  154.0617 293.3 999
//

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