MassBank Record: KO000671



 Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //