ACCESSION: MSBNK-Keio_Univ-KO000671
RECORD_TITLE: Na,Na-Dimethylhistidine; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 182
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000x-9200000000-07113f402b7127baeb1a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.800 118812.0 29
  66.900 118812.0 29
  80.100 2722775.0 673
  81.100 202970.5 50
  86.300 29703.0 7
  93.100 4044558.5 999
  101.900 14851.5 4
  105.600 9901.0 2
  108.900 49505.0 12
  121.300 84158.5 21
  121.800 9901.0 2
  136.400 103960.5 26
  137.000 965347.5 238
  137.900 638614.5 158
  149.100 44554.5 11
  163.800 24752.5 6
  167.400 14851.5 4
  181.900 49505.0 12
//