MassBank Record: MSBNK-Univ_Connecticut-CO000430
ACCESSION: MSBNK-Univ_Connecticut-CO000430
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:50 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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 311.08152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-066u-9500000000-ad56c2e4a887d1ecbe48
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
56.049 150.941 15
57.0442 207.225 21
58.028 197.086 20
65.0375 10000 999
66.035 214.026 21
67.0284 1108.075 111
68.0134 370.735 37
69.0443 128.233 13
70.0521 163.206 16
72.0439 425.683 43
80.0496 4308.44 430
81.0448 604.372 60
82.0289 955.677 95
83.0589 131.633 13
84.0331 439.466 44
85.0441 158.956 16
86.0238 146.205 15
89.0718 156.952 16
92.0496 9156.041 915
93.0571 595.628 60
94.0395 116.879 12
95.0432 278.871 28
96.0556 149.848 15
98.0527 614.451 61
99.0553 499.757 50
108.0445 7194.9 719
109.0398 408.379 41
110.0442 1530.662 153
111.0198 780.206 78
111.0552 240.741 24
112.0501 170.674 17
113.0565 879.781 88
118.0527 630.844 63
124.0499 557.681 56
125.0579 338.069 34
126.066 430.298 43
140.0446 142.805 14
141.0528 1220.401 122
144.0556 443.23 44
145.0626 625.379 62
154.0608 1269.581 127
156.0764 710.383 71
172.0539 628.415 63
173.0611 509.29 51
//