ACCESSION: MSBNK-Eawag-EA018355
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 309.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663
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$SPLASH: splash10-014i-8910000000-8accee4b36ee278d892f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.59
  65.9985 C3NO- 1 65.9985 -0.26
  66.0098 C2N3- 1 66.0098 -0.01
  92.0253 C4H2N3- 1 92.0254 -1.2
  122.0358 C5H4N3O- 1 122.036 -1.19
  130.0532 C8H6N2- 2 130.0536 -3.2
  131.0615 C8H7N2- 1 131.0615 0.06
  144.0565 C8H6N3- 1 144.0567 -1.32
  154.062 C6H8N3O2- 1 154.0622 -1.23
  171.0235 C6H7N2O2S- 1 171.0234 0.92
  174.0677 C9H8N3O- 1 174.0673 2.67
  188.0469 C9H6N3O2- 1 188.0466 2.02
  195.0227 C8H7N2O2S- 1 195.0234 -3.6
  199.062 C10H7N4O- 1 199.0625 -2.73
  215.0577 C10H7N4O2- 2 215.0574 1.4
  229.0732 C11H9N4O2- 1 229.0731 0.48
  309.0668 C12H13N4O4S- 1 309.0663 1.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0146 16004.2 172
  65.9985 11334.8 122
  66.0098 92518.1 999
  92.0253 6562 70
  122.0358 28608.7 308
  130.0532 3810.1 41
  131.0615 15002.7 161
  144.0565 15363.4 165
  154.062 25509.5 275
  171.0235 12177.6 131
  174.0677 11635.2 125
  188.0469 5407.9 58
  195.0227 9026.8 97
  199.062 8612.6 92
  215.0577 9671 104
  229.0732 12641.9 136
  309.0668 8075.8 87
//