ACCESSION: EA018306
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 5132
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 311.0817
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  67.0291 1 C3H3N2+ 67.0291 0.23
  68.0495 1 C4H6N+ 68.0495 0.21
  80.0492 1 C5H6N+ 80.0495 -3.32
  89.0711 1 C3H9N2O+ 89.0709 1.92
  92.0495 1 C6H6N+ 92.0495 -0.06
  93.0572 1 C6H7N+ 93.0573 -1.4
  99.0551 1 C4H7N2O+ 99.0553 -1.91
  108.0444 1 C6H6NO+ 108.0444 -0.19
  110.0349 1 C4H4N3O+ 110.0349 0.2
  110.06 1 C6H8NO+ 110.06 -0.73
  113.0579 1 C4H7N3O+ 113.0584 -4.19
  124.0506 1 C5H6N3O+ 124.0505 0.34
  125.0587 1 C5H7N3O+ 125.0584 2.69
  127.0501 1 C5H7N2O2+ 127.0502 -0.98
  140.0453 1 C5H6N3O2+ 140.0455 -1.31
  141.0533 1 C5H7N3O2+ 141.0533 -0.06
  154.0611 1 C6H8N3O2+ 154.0611 -0.21
  156.0107 1 C6H6NO2S+ 156.0114 -4.14
  156.0767 1 C6H10N3O2+ 156.0768 -0.34
  172.0499 1 C9H6N3O+ 172.0505 -3.65
  173.0585 1 C9H7N3O+ 173.0584 0.96
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0385 58671.3 357
  67.0291 6136.4 37
  68.0495 14162.3 86
  80.0492 9704.1 59
  89.0711 6320.1 38
  92.0495 150246.2 914
  93.0572 5168 31
  99.0551 7066.2 43
  108.0444 164086 999
  110.0349 5106.5 31
  110.06 15243.1 92
  113.0579 3079.6 18
  124.0506 7715.5 46
  125.0587 5385.5 32
  127.0501 7121.8 43
  140.0453 3576.8 21
  141.0533 24097.3 146
  154.0611 29708.1 180
  156.0107 5347.8 32
  156.0767 96296.3 586
  172.0499 3114.7 18
  173.0585 22538.7 137
