ACCESSION: MSBNK-Keio_Univ-KO002787
RECORD_TITLE: Na,Na-Dimethylhistidine; 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 D131

CH$NAME: Na,Na-Dimethylhistidine
CH$NAME: Nalpha,Nalpha-Dimethyl-L-histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₃N₃O₂
CH$EXACT_MASS: 183.10078
CH$SMILES: CN(C)[C@@H](CC1=CN=CN1)C(=O)O
CH$IUPAC: InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
CH$LINK: CHEBI 16029
CH$LINK: KEGG C04259
CH$LINK: PUBCHEM SID:6924
CH$LINK: INCHIKEY IMOBSLOLPCWZKQ-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID60947821

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$FOCUSED_ION: PRECURSOR_M/Z 184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1900000000-6ac77c2f4c147b2f8178
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  40.200 39604.0 1
  43.200 9901.0 1
  54.700 14851.5 1
  58.100 5178223.0 94
  66.100 49505.0 1
  68.400 29703.0 1
  71.400 19802.0 1
  72.000 24752.5 1
  73.100 282178.5 5
  76.000 138614.0 3
  77.800 64356.5 1
  80.100 19802.0 1
  82.100 89109.0 2
  83.000 371287.5 7
  88.900 143564.5 3
  95.000 7237631.0 131
  97.200 133663.5 2
  98.800 14851.5 1
  101.900 3475251.0 63
  104.900 886139.5 16
  106.100 153465.5 3
  107.000 272277.5 5
  108.800 34653.5 1
  109.100 54455.5 1
  110.900 103960.5 2
  117.100 113861.5 2
  120.000 19802.0 1
  121.200 113861.5 2
  122.300 212871.5 4
  123.200 554456.0 10
  124.300 34653.5 1
  127.900 14851.5 1
  131.200 103960.5 2
  135.300 316832.0 6
  135.900 29703.0 1
  138.300 55113916.5 999
  139.200 212871.5 4
  140.100 1480199.5 27
  147.800 29703.0 1
  149.000 287129.0 5
  166.200 49505.0 1
  167.200 1648516.5 30
  184.100 10415852.0 189
//