ACCESSION: MSBNK-Eawag-EA018311
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-2900000000-ae8523c33544de1df0d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.72
  68.0494 C4H6N+ 1 68.0495 -0.67
  72.0443 C3H6NO+ 1 72.0444 -1.25
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0572 C6H7N+ 1 93.0573 -0.97
  99.0554 C4H7N2O+ 1 99.0553 0.61
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.0599 C6H8NO+ 1 110.06 -0.91
  124.0504 C5H6N3O+ 1 124.0505 -0.95
  125.0584 C5H7N3O+ 1 125.0584 0.61
  126.0662 C5H8N3O+ 1 126.0662 0.01
  127.0501 C5H7N2O2+ 1 127.0502 -0.66
  140.0456 C5H6N3O2+ 1 140.0455 0.98
  141.0531 C5H7N3O2+ 1 141.0533 -1.33
  154.0611 C6H8N3O2+ 1 154.0611 0.05
  155.0688 C6H9N3O2+ 1 155.0689 -0.7
  156.0114 C6H6NO2S+ 1 156.0114 0.09
  156.0767 C6H10N3O2+ 1 156.0768 -0.6
  157.0484 C5H7N3O3+ 1 157.0482 1.07
  173.0581 C9H7N3O+ 1 173.0584 -1.29
  218.023 C6H8N3O4S+ 2 218.023 -0.24
  230.0797 C11H10N4O2+ 1 230.0798 -0.73
  245.104 C12H13N4O2+ 1 245.1033 2.97
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0385 19060.1 133
  68.0494 10984.4 76
  72.0443 2890.2 20
  92.0494 78878.1 552
  93.0572 3218.5 22
  99.0554 2648.9 18
  108.0443 130042.1 910
  110.0599 5186.8 36
  124.0504 1991.8 13
  125.0584 3717.8 26
  126.0662 3156.5 22
  127.0501 9416.2 65
  140.0456 2658.8 18
  141.0531 7210.3 50
  154.0611 24094.1 168
  155.0688 7238.2 50
  156.0114 29667.3 207
  156.0767 142695.4 999
  157.0484 2877.2 20
  173.0581 22809.9 159
  218.023 2609.4 18
  230.0797 6963.8 48
  245.104 6750.5 47
//