ACCESSION: MSBNK-RIKEN_ReSpect-PT109430
RECORD_TITLE: 2-amino-3-(3H-imidazol-4-yl)-2-methylpropanoic acid, alpha-Me-His, alpha-Methyl-DL-histidine dihydrochloride, N-alpha-Methylhistidine; 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$NAME: 2-amino-3-(3H-imidazol-4-yl)-2-methylpropanoic acid
CH$NAME: alpha-Me-His
CH$NAME: alpha-Methyl-DL-histidine dihydrochloride
CH$NAME: N-alpha-Methylhistidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C₇H₁₁N₃O₂
CH$EXACT_MASS: 169.184
CH$SMILES: CC(CC1=CN=CN1)(C(=O)O)N
CH$IUPAC: InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)
CH$LINK: CAS 587-20-2
CH$LINK: INCHIKEY HRRYYCWYCMJNGA-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 POSITIVE
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 170.09292

PK$SPLASH: splash10-00di-2900000000-64fb9be7c82a67fc7998
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  80.0509 401.8 115
  82.0541 346.0 99
  83.0621 181.5 52
  97.0775 445.4 127
  107.0617 724.4 207
  124.0872 3495.0 999
  170.0929 857.4 245
//