ACCESSION: MSBNK-RIKEN_ReSpect-PT201270
RECORD_TITLE: beta-Ala-His, L-Carnosine, L-Ignotine, (2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid, beta-Alanyl-L-histidine; 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$NAME: beta-Ala-His
CH$NAME: L-Carnosine
CH$NAME: L-Ignotine
CH$NAME: (2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid
CH$NAME: beta-Alanyl-L-histidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C₉H₁₄N₄O₃
CH$EXACT_MASS: 226.236
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
CH$LINK: CAS 305-84-0
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-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 225.09879

PK$SPLASH: splash10-0imi-1940000000-5d85c32bd916de50b622
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  81.0466 57.35 144
  93.0458 44.28 111
  110.0725 397.4 999
  154.0623 315.1 792
  163.1012 43.76 110
  225.0196 70.38 177
  225.0988 287.3 722
//