MassBank Record: PR100835



 L-3-Methylhistidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100835
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Methyl-L-histidine CH$NAME: 3-Me-His CH$NAME: 3-(1-Methylimidazol-5-yl)-L-alanine CH$NAME: N-pros-Methyl-L-histidine CH$NAME: L-3-Methylhistidine CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C7H11N3O2 CH$EXACT_MASS: 169.08513 CH$SMILES: OC(=O)[C@@H](N)Cc(c1)n(C)cn1 CH$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)/t6-/m0/s1 CH$LINK: CAS 368-16-1 CH$LINK: CHEMSPIDER 58494 CH$LINK: KEGG C01152 CH$LINK: PUBCHEM CID:64969 CH$LINK: INCHIKEY JDHILDINMRGULE-LURJTMIESA-N
AC$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: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 168.07732 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$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 //