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
//