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MassBank Record: KO003468

L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003468
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0592-4900000000-ee1bce969d650e9fcfbe
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40.200 24752.5 1
  56.900 14851.5 1
  68.000 287129.0 7
  69.100 69307.0 2
  69.800 39604.0 1
  70.200 29703.0 1
  73.200 59406.0 1
  78.700 24752.5 1
  80.000 94059.5 2
  80.800 49505.0 1
  81.200 54455.5 1
  82.300 173267.5 4
  83.300 1861388.0 44
  85.200 896040.5 21
  88.900 9901.0 1
  90.800 123762.5 3
  92.200 39604.0 1
  93.000 198020.0 5
  94.900 1118813.0 27
  96.000 33544588.0 796
  97.000 8876246.5 211
  99.400 24752.5 1
  107.000 495050.0 12
  109.300 40113901.5 952
  109.800 14851.5 1
  110.500 49505.0 1
  120.800 188119.0 4
  124.300 118812.0 3
  125.100 2856438.5 68
  126.200 12930706.0 307
  134.000 29703.0 1
  135.300 198020.0 5
  139.100 19802.0 1
  141.000 99010.0 2
  152.000 193069.5 5
  153.200 2618814.5 62
  170.300 42104002.5 999
//

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