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MassBank Record: KO003467

L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003467
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M076

CH$NAME: L-3-Methylhistidine
CH$NAME: 1-Methylhistidine
CH$NAME: N(pi)-Methyl-L-histidine
CH$COMPOUND_CLASS: N/A
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$LINK: KEGG C01152
CH$LINK: PUBCHEM SID:4381
CH$LINK: INCHIKEY JDHILDINMRGULE-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID90920521

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-2d351351f285b2188710
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  78.100 539604.5 3
  79.700 39604.0 1
  83.400 69307.0 1
  84.600 14851.5 1
  91.100 54455.5 1
  93.200 34653.5 1
  95.100 138614.0 1
  96.200 787129.5 4
  97.200 168317.0 1
  107.300 113861.5 1
  108.800 1712873.0 9
  110.000 34653.5 1
  110.800 24752.5 1
  121.200 1019803.0 5
  124.200 34653.5 1
  125.200 133663.5 1
  126.200 1331684.5 7
  134.900 168317.0 1
  138.000 900991.0 5
  153.200 3920796.0 20
  155.800 9901.0 1
  170.100 197178415.0 999
//

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