ACCESSION: MSBNK-Eawag-EA018364
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 183

CH$NAME: Sulfadimethoxine
CH$NAME: 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0736
CH$SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
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: CAS 122-11-2
CH$LINK: CHEBI 32161
CH$LINK: KEGG D01142
CH$LINK: PUBCHEM CID:5323
CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5132
CH$LINK: COMPTOX DTXSID1023607

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 309.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000t-0960000000-e0d34039fdec2c716285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.038 C6H5NO- 1 107.0377 3.15
  122.0362 C5H4N3O- 1 122.036 1.68
  124.0149 C4H2N3O2- 1 124.0152 -3.06
  130.0537 C8H6N2- 2 130.0536 0.33
  131.0374 C8H5NO- 2 131.0377 -2.08
  131.0487 C7H5N3- 1 131.0489 -1.26
  131.0615 C8H7N2- 1 131.0615 0.22
  132.0567 C7H6N3- 1 132.0567 -0.38
  154.0619 C6H8N3O2- 1 154.0622 -2.21
  155.0045 C6H5NO2S- 1 155.0046 -1.15
  156.0123 C6H6NO2S- 1 156.0125 -0.85
  156.0567 C9H6N3- 2 156.0567 -0.26
  161.0718 C9H9N2O- 2 161.072 -1.28
  171.0231 C6H7N2O2S- 1 171.0234 -1.42
  173.0595 C9H7N3O- 2 173.0595 0.4
  174.067 C9H8N3O- 1 174.0673 -1.58
  177.0669 C9H9N2O2- 2 177.067 -0.4
  185.0386 C7H9N2O2S- 1 185.039 -2.12
  187.0756 C10H9N3O- 2 187.0751 2.46
  188.0464 C9H6N3O2- 1 188.0466 -0.74
  195.0232 C8H7N2O2S- 1 195.0234 -0.93
  196.0185 C7H6N3O2S- 1 196.0186 -0.67
  198.0539 C10H6N4O- 1 198.0547 -4.34
  199.0619 C10H7N4O- 1 199.0625 -3.04
  200.0704 C10H8N4O- 1 200.0704 0.2
  213.0784 C11H9N4O- 1 213.0782 0.82
  215.0572 C10H7N4O2- 1 215.0574 -1.07
  220.0185 C9H6N3O2S- 1 220.0186 -0.55
  229.0728 C11H9N4O2- 1 229.0731 -1.44
  230.0805 C11H10N4O2- 1 230.0809 -1.76
  245.1042 C12H13N4O2- 1 245.1044 -0.77
  253.03 C10H9N2O4S- 1 253.0289 4.46
  277.0394 C11H9N4O3S- 1 277.0401 -2.47
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  107.038 1977.3 15
  122.0362 1336.8 10
  124.0149 6815.6 52
  130.0537 1612.2 12
  131.0374 13165.9 100
  131.0487 3892.9 29
  131.0615 6528.6 50
  132.0567 3311.3 25
  154.0619 6382.5 48
  155.0045 6581.7 50
  156.0123 3363.8 25
  156.0567 14399.3 110
  161.0718 6886.1 52
  171.0231 6678.3 51
  173.0595 7244.2 55
  174.067 23700.9 181
  177.0669 8287.6 63
  185.0386 5061.7 38
  187.0756 1484.6 11
  188.0464 9225.9 70
  195.0232 130345.5 999
  196.0185 3018.7 23
  198.0539 3052.5 23
  199.0619 4443.5 34
  200.0704 2686.9 20
  213.0784 3508.9 26
  215.0572 29723.7 227
  220.0185 1716.3 13
  229.0728 27786.2 212
  230.0805 100142.9 767
  245.1042 13170.5 100
  253.03 3641.3 27
  277.0394 15063.7 115
//