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MassBank Record: KO003471

L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003471
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0002-9000000000-c1b8a62adc15b80955c3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  38.800 14851.5 1
  41.300 158416.0 12
  42.100 292079.5 22
  44.000 34653.5 3
  54.000 742575.0 57
  55.300 599010.5 46
  56.200 232673.5 18
  64.900 74257.5 6
  67.200 430693.5 33
  68.000 4717826.5 363
  69.100 113861.5 9
  69.900 123762.5 10
  77.000 108911.0 8
  78.900 49505.0 4
  80.100 153465.5 12
  81.200 2123764.5 163
  82.100 153465.5 12
  82.900 495050.0 38
  91.200 44554.5 3
  93.100 64356.5 5
  95.100 12995062.5 999
  96.000 3435647.0 264
  97.300 430693.5 33
  107.300 148515.0 11
  109.200 163366.5 13
//

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