ACCESSION: MSBNK-Eawag-EA018312
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4l-5900000000-ed9f847ae156da8f89b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0291 C3H3N2+ 1 67.0291 0.98
  68.0133 C3H2NO+ 1 68.0131 3.09
  68.0494 C4H6N+ 1 68.0495 -0.52
  72.0443 C3H6NO+ 1 72.0444 -1.11
  80.0494 C5H6N+ 1 80.0495 -0.94
  82.0286 C4H4NO+ 1 82.0287 -1.83
  89.0705 C3H9N2O+ 1 89.0709 -4.6
  92.0494 C6H6N+ 1 92.0495 -0.28
  99.0551 C4H7N2O+ 1 99.0553 -2.21
  108.0444 C6H6NO+ 1 108.0444 -0.19
  110.035 C4H4N3O+ 1 110.0349 1.38
  110.06 C6H8NO+ 1 110.06 -0.55
  124.0507 C5H6N3O+ 1 124.0505 1.63
  125.0585 C5H7N3O+ 1 125.0584 1.17
  126.0662 C5H8N3O+ 1 126.0662 0.41
  127.0502 C5H7N2O2+ 1 127.0502 -0.35
  140.0462 C5H6N3O2+ 2 140.0455 4.98
  141.0532 C5H7N3O2+ 1 141.0533 -0.55
  154.0611 C6H8N3O2+ 1 154.0611 -0.08
  156.0766 C6H10N3O2+ 1 156.0768 -1.04
  157.0481 C5H7N3O3+ 1 157.0482 -0.65
  172.05 C9H6N3O+ 1 172.0505 -2.95
  173.0582 C9H7N3O+ 2 173.0584 -0.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 32481.7 278
  67.0291 3409.2 29
  68.0133 1878.1 16
  68.0494 8106.2 69
  72.0443 2647.5 22
  80.0494 4065.9 34
  82.0286 3282.6 28
  89.0705 2902 24
  92.0494 95645.2 820
  99.0551 3596.4 30
  108.0444 116400.3 999
  110.035 2031.8 17
  110.06 9490.2 81
  124.0507 6997.4 60
  125.0585 2274.1 19
  126.0662 5264.2 45
  127.0502 5804.9 49
  140.0462 2943.6 25
  141.0532 11625.4 99
  154.0611 26469.8 227
  156.0766 68590 588
  157.0481 3672.6 31
  172.05 2722.7 23
  173.0582 14101.1 121
//