ACCESSION: MSBNK-RIKEN-PR100829
RECORD_TITLE: alpha-Methyl-DL-histidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: alpha-Methyl-DL-histidine
CH$NAME: alpha-Me-His
CH$NAME: N-alpha-Methylhistidine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₇H₁₁N₃O₂
CH$EXACT_MASS: 169.08513
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: CHEMSPIDER 3598122
CH$LINK: PUBCHEM CID:4396761
CH$LINK: INCHIKEY HRRYYCWYCMJNGA-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 168.07732
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-1900000000-6ac5e9b187762fc02ad3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.0389 42.44 86
  81.0468 35.06 71
  86.0258 55.98 114
  107.0618 252.5 512
  122.0723 24.91 51
  124.0887 54.2 110
  151.0515 31.77 64
  168.0773 492.5 999
//