ACCESSION: MSBNK-Eawag-EA018307
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0aou-9800000000-e03cc67534f7365c49d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.36
  67.0291 C3H3N2+ 1 67.0291 0.23
  68.013 C3H2NO+ 1 68.0131 -1.18
  68.0497 C4H6N+ 1 68.0495 3
  80.0495 C5H6N+ 1 80.0495 0.18
  82.0287 C4H4NO+ 1 82.0287 -0.25
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0575 C6H7N+ 1 93.0573 2.14
  108.0444 C6H6NO+ 1 108.0444 -0.09
  110.0352 C4H4N3O+ 1 110.0349 3.2
  110.0601 C6H8NO+ 1 110.06 0.91
  113.0589 C4H7N3O+ 1 113.0584 4.57
  124.0505 C5H6N3O+ 1 124.0505 -0.47
  126.0661 C5H8N3O+ 1 126.0662 -1.02
  141.0534 C5H7N3O2+ 1 141.0533 1.15
  154.061 C6H8N3O2+ 1 154.0611 -0.73
  156.0767 C6H10N3O2+ 1 156.0768 -0.47
  157.0472 C3H5N6O2+ 1 157.0468 2.48
  173.0576 C9H7N3O+ 1 173.0584 -4.24
  311.0815 C12H15N4O4S+ 1 311.0809 2.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 79961 693
  67.0291 12139.1 105
  68.013 5127 44
  68.0497 6147 53
  80.0495 23305.5 202
  82.0287 9089.9 78
  92.0495 114251.1 990
  93.0575 5620.7 48
  108.0444 115177.2 999
  110.0352 7829.8 67
  110.0601 11302.4 98
  113.0589 4727.5 41
  124.0505 5526.2 47
  126.0661 2714 23
  141.0534 20835.6 180
  154.061 17123.5 148
  156.0767 28553.6 247
  157.0472 2512.6 21
  173.0576 13568.5 117
  311.0815 4672.6 40
//