MassBank Record: KO003539

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Methimazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: KO003539
RECORD_TITLE: Methimazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 115 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066r-9300000000-41d253a513ee17fed774 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.300 14851.5 14 56.000 173267.5 158 57.100 816832.5 743 58.900 49505.0 45 68.800 59406.0 54 71.000 128713.0 117 72.300 14851.5 14 74.200 287129.0 261 81.300 123762.5 113 82.300 103960.5 95 82.900 247525.0 225 88.100 400990.5 365 99.900 138614.0 126 115.100 1099011.0 999 //