MassBank Record: KO002789



 Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002789
RECORD_TITLE: Na,Na-Dimethylhistidine; LC-ESI-QQ; MS2; CE:40 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 184 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9100000000-419265dc0e1a154b90b2 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 41.000 202970.5 8 43.000 24752.5 1 44.400 74257.5 3 45.000 64356.5 3 46.200 94059.5 4 55.200 113861.5 5 56.200 178218.0 7 57.000 84158.5 3 58.100 6470303.5 263 67.000 252475.5 10 68.000 5019807.0 204 69.000 54455.5 2 69.900 29703.0 1 71.100 29703.0 1 72.300 44554.5 2 73.000 34653.5 1 73.800 113861.5 5 77.100 173267.5 7 77.900 103960.5 4 79.000 198020.0 8 80.000 178218.0 7 81.100 1074258.5 44 82.100 2915844.5 119 83.200 1000001.0 41 84.200 282178.5 11 84.500 79208.0 3 85.800 34653.5 1 90.700 29703.0 1 93.300 242574.5 10 94.700 2638616.5 107 95.100 24544579.0 999 96.300 732674.0 30 97.200 24752.5 1 102.100 920793.0 37 103.200 64356.5 3 105.000 420792.5 17 106.300 198020.0 8 106.800 153465.5 6 107.800 54455.5 2 109.400 138614.0 6 110.100 79208.0 3 111.300 282178.5 11 114.800 19802.0 1 119.500 39604.0 2 121.200 79208.0 3 122.200 425743.0 17 123.100 2599012.5 106 138.100 1410892.5 57 //