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MassBank Record: CO000428

Sulfadimethoxine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: 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
//

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