ACCESSION: MSBNK-Keio_Univ-KO003469
RECORD_TITLE: L-3-Methylhistidine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9200000000-1ad733cdcfa4db4fe3b9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41.000 99010.0 1
  42.200 39604.0 1
  43.800 84158.5 1
  44.400 9901.0 1
  55.300 148515.0 2
  56.000 549505.5 8
  57.700 39604.0 1
  65.200 123762.5 2
  67.000 306931.0 5
  68.000 2391091.5 36
  68.800 148515.0 2
  70.000 202970.5 3
  72.000 29703.0 1
  74.300 34653.5 1
  76.600 29703.0 1
  79.100 79208.0 1
  79.900 297030.0 4
  81.000 980199.0 15
  82.000 871288.0 13
  83.100 3871291.0 59
  85.100 301980.5 5
  91.000 118812.0 2
  93.200 366337.0 6
  95.100 12816844.5 194
  96.000 66059472.0 999
  97.200 8925751.5 135
  105.800 14851.5 1
  107.300 702971.0 11
  109.200 20910912.0 316
  111.300 118812.0 2
  112.000 24752.5 1
  123.200 99010.0 1
  123.900 89109.0 1
  125.000 1915843.5 29
  126.100 965347.5 15
  133.900 34653.5 1
  134.800 351485.5 5
  141.200 118812.0 2
  152.600 69307.0 1
  153.000 688119.5 10
  170.000 856436.5 13
//