ACCESSION: MSBNK-Eawag-EA018354
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-2429000000-29cebf2b6eb7f0d6fa3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.67
  65.9985 C3NO- 1 65.9985 -0.56
  66.0098 C2N3- 1 66.0098 0.45
  122.0363 C5H4N3O- 1 122.036 2.91
  124.0148 C4H2N3O2- 1 124.0152 -3.55
  130.0535 C8H6N2- 2 130.0536 -1.44
  131.0487 C7H5N3- 1 131.0489 -1.8
  131.0618 C8H7N2- 2 131.0615 2.89
  144.0574 C8H6N3- 3 144.0567 4.72
  154.0616 C6H8N3O2- 1 154.0622 -4.02
  171.0233 C6H7N2O2S- 1 171.0234 -0.66
  173.0596 C9H7N3O- 2 173.0595 0.63
  174.0673 C9H8N3O- 1 174.0673 0.2
  195.023 C8H7N2O2S- 1 195.0234 -1.7
  199.0619 C10H7N4O- 1 199.0625 -3.04
  215.0572 C10H7N4O2- 1 215.0574 -1.3
  229.0722 C11H9N4O2- 1 229.0731 -3.84
  230.0807 C11H10N4O2- 1 230.0809 -1.1
  309.0662 C12H13N4O4S- 1 309.0663 -0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0146 8086.2 35
  65.9985 5876.1 26
  66.0098 51867.2 229
  122.0363 13917.6 61
  124.0148 5936.7 26
  130.0535 5169.4 22
  131.0487 4723.2 20
  131.0618 7960 35
  144.0574 4430.2 19
  154.0616 17022.8 75
  171.0233 12273.4 54
  173.0596 4217.8 18
  174.0673 16114.9 71
  195.023 17528.4 77
  199.0619 13411.8 59
  215.0572 26677.5 118
  229.0722 18107.7 80
  230.0807 27894.4 123
  309.0662 225659.8 999
//