ACCESSION: MSBNK-Keio_Univ-KO003470
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0002-9000000000-2ed34e7b458d9f8c092f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40.700 173267.5 6
  42.100 207921.0 8
  43.300 34653.5 1
  44.100 54455.5 2
  54.100 400990.5 15
  55.200 910892.0 33
  56.200 529703.5 19
  58.800 14851.5 1
  65.300 123762.5 4
  65.800 79208.0 3
  67.300 905941.5 33
  67.900 5163371.5 187
  69.300 212871.5 8
  69.900 331683.5 12
  71.800 34653.5 1
  74.200 24752.5 1
  77.300 84158.5 3
  78.800 79208.0 3
  79.800 272277.5 10
  81.000 3158419.0 114
  82.400 554456.0 20
  83.200 1801982.0 65
  91.100 79208.0 3
  91.800 54455.5 2
  93.000 232673.5 8
  95.000 27608938.5 999
  96.000 25227748.0 913
  97.000 2599012.5 94
  105.100 14851.5 1
  107.000 574258.0 21
  109.200 2831686.0 102
  111.300 34653.5 1
  112.100 9901.0 1
  124.100 79208.0 3
  124.900 430693.5 16
  135.200 69307.0 3
  141.100 49505.0 2
//