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MassBank Record: KO000673

Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000673
RECORD_TITLE: Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00l6-9000000000-cff0df84f59712a6da7f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  40.300 59406.0 203
  44.800 14851.5 51
  66.400 89109.0 305
  67.200 232673.5 796
  80.300 108911.0 373
  81.000 89109.0 305
  93.300 292079.5 999
//

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