MassBank Record: KO000670

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Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000670
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$EXACT_MASS: 183.100779999999986102920956909656524658203125
CH$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$LINK: COMPTOX DTXSID60947821
CH$LINK: INCHIKEY IMOBSLOLPCWZKQ-ZETCQYMHSA-N
CH$LINK: KEGG C04259
CH$LINK: PUBCHEM SID:6924

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 20 V

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

PK$SPLASH: splash10-000i-2900000000-0f5a86f491a3b2bb4250
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.600 34653.5 4
  80.200 905941.5 92
  81.200 44554.5 5
  93.000 2920795.0 295
  109.100 158416.0 16
  114.700 14851.5 2
  121.000 64356.5 7
  136.000 103960.5 11
  137.200 9886148.5 999
  138.300 2925745.5 296
  149.200 64356.5 7
  164.100 178218.0 18
  182.000 3341587.5 338
//