MassBank Record: MSBNK-Keio_Univ-KO000670
ACCESSION: MSBNK-Keio_Univ-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$EXACT_MASS: 183.10078
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$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
//