ACCESSION: MSBNK-RIKEN_ReSpect-PT209670
RECORD_TITLE: 3-Methyl-L-histidine, 3-(1-Methylimidazol-5-yl)-L-alanine, (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid, N-pros-Methyl-L-histidine, 3-Me-His; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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$NAME: 3-Methyl-L-histidine
CH$NAME: 3-(1-Methylimidazol-5-yl)-L-alanine
CH$NAME: (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CH$NAME: N-pros-Methyl-L-histidine
CH$NAME: 3-Me-His
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Histidine
CH$FORMULA: C₇H₁₁N₃O₂
CH$EXACT_MASS: 169.184
CH$SMILES: CN1C=NC=C1CC(C(=O)O)N
CH$IUPAC: InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
CH$LINK: CAS 368-16-1
CH$LINK: INCHIKEY JDHILDINMRGULE-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 168.07732

PK$SPLASH: splash10-014i-0900000000-3cbd02f5b6c4e6e64eb9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  72.0102 32.2 101
  107.0621 16.05 50
  151.0513 131.5 412
  168.0773 318.9 999
//