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MassBank Record: CO000429

Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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