ACCESSION: MSBNK-Eawag-EA018313
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 311.0817
MS$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$SPLASH: splash10-0aou-9800000000-9ca379011b6d4661582a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.72
  67.029 C3H3N2+ 1 67.0291 -1.41
  68.0494 C4H6N+ 1 68.0495 -0.52
  80.0494 C5H6N+ 1 80.0495 -0.69
  82.0287 C4H4NO+ 1 82.0287 -0.86
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0573 C6H7N+ 1 93.0573 0.32
  99.0552 C4H7N2O+ 1 99.0553 -1.3
  108.0443 C6H6NO+ 1 108.0444 -0.84
  110.0347 C4H4N3O+ 1 110.0349 -1.35
  110.0599 C6H8NO+ 1 110.06 -0.91
  113.0582 C4H7N3O+ 1 113.0584 -1.8
  124.0504 C5H6N3O+ 1 124.0505 -1.44
  126.0662 C5H8N3O+ 1 126.0662 0.09
  141.0531 C5H7N3O2+ 1 141.0533 -1.12
  154.0609 C6H8N3O2+ 1 154.0611 -1.51
  156.0767 C6H10N3O2+ 1 156.0768 -0.21
  172.0503 C9H6N3O+ 1 172.0505 -1.5
  173.0582 C9H7N3O+ 2 173.0584 -0.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 50982.5 663
  67.029 5016.1 65
  68.0494 4306.6 56
  80.0494 12787.3 166
  82.0287 3876.9 50
  92.0494 76801.6 999
  93.0573 3770.4 49
  99.0552 2979 38
  108.0443 74328.7 966
  110.0347 4609.3 59
  110.0599 6759.8 87
  113.0582 1908.1 24
  124.0504 4078.7 53
  126.0662 1640.6 21
  141.0531 12516.1 162
  154.0609 14006.6 182
  156.0767 16491.1 214
  172.0503 3431.3 44
  173.0582 6127.9 79
//