MassBank Record: MSBNK-Univ_Connecticut-CO000429
ACCESSION: MSBNK-Univ_Connecticut-CO000429
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 311.08152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052f-7900000000-03ddf82329867450bd3e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0492 113.641 11
65.0377 3180.418 318
67.0283 450.312 45
72.0445 249.945 25
80.0496 1160.616 116
81.0448 245.801 25
82.029 376.238 38
84.0324 192.153 19
86.0236 157.682 16
89.0713 223.726 22
92.0496 10000 999
93.0574 347.745 35
95.0485 121.122 12
98.0517 284.488 28
99.0555 486.615 49
108.0443 7880.455 787
109.0399 148.588 15
110.0525 1039.971 104
111.0195 257.719 26
113.0594 404.474 40
118.053 146.461 15
124.0499 562.89 56
125.0576 641.731 64
126.0659 361.68 36
127.0505 395.673 40
139.0466 124.239 12
140.0441 176.641 18
141.0529 1638.064 164
144.0564 101.54 10
145.0637 414.741 41
154.0609 1980.198 198
156.011 181.885 18
156.0764 3469.014 347
172.057 493.583 49
173.0591 1492.116 149
//