MassBank Record: MSBNK-Univ_Connecticut-CO000427
ACCESSION: MSBNK-Univ_Connecticut-CO000427
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Sulfadimethoxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14N4O4S
CH$EXACT_MASS: 310.07358
CH$SMILES: [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: PUBCHEM
CID:5323
CH$LINK: INCHIKEY
ZZORFUFYDOWNEF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1023607
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 311.08152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0924000000-b767fd1a2b28b26b9b18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
92.0502 1726.619 172
108.0451 2398.082 240
127.0511 160.038 16
154.062 285.543 29
155.0699 732.443 73
156.0121 9340.528 933
156.0772 8794.108 879
173.0603 268.756 27
218.0236 2117.163 212
230.0805 454.779 45
245.1033 3881.466 388
247.1182 108.273 11
311.0805 10000 999
//