MassBank Record: MSBNK-Keio_Univ-KO003540
ACCESSION: MSBNK-Keio_Univ-KO003540
RECORD_TITLE: Methimazole; 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 M126
CH$NAME: 2-Mercapto-1-methylimidazole
CH$NAME: Methimazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6N2S
CH$EXACT_MASS: 114.02517
CH$SMILES: Cn(c1)c(S)nc1
CH$IUPAC: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
CH$LINK: KEGG
C07190
CH$LINK: INCHIKEY
PMRYVIKBURPHAH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4020820
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 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-11684a341cebaa28c427
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
41.800 29703.0 109
56.100 272277.5 999
57.400 272277.5 999
58.800 44554.5 163
73.700 34653.5 127
81.200 118812.0 436
81.900 44554.5 163
83.500 49505.0 182
87.900 69307.0 254
99.800 29703.0 109
114.900 44554.5 163
//