MassBank Record: MSBNK-Univ_Connecticut-CO000428
ACCESSION: MSBNK-Univ_Connecticut-CO000428
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:30 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 30 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-3900000000-97bf4a2fe344e3fa6fb9
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.038 693.114 69
72.0441 101.992 10
80.05 251.905 25
82.0291 108.109 11
89.0715 148.41 15
92.0499 9049.283 904
93.0576 258.196 26
99.056 255.016 25
108.0447 8629.85 862
110.0603 450.891 45
113.0666 114.121 11
124.0505 219.504 22
125.0586 622.51 62
126.0667 262.95 26
127.0507 1015.379 101
140.0452 178.679 18
141.0536 721.077 72
154.0614 1942.677 194
155.0695 630.898 63
156.012 2998.602 300
156.0765 10000 999
172.0679 182.838 18
173.0589 2322.265 232
201.0769 111.814 11
218.0229 384.131 38
229.0713 132.436 13
230.0797 830.129 83
245.1028 559.245 56
//