ACCESSION: EA018310
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 5132
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  68.0494 1 C4H6N+ 68.0495 -0.52
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0572 1 C6H7N+ 93.0573 -1.3
  96.044 1 C5H6NO+ 96.0444 -4.06
  108.0443 1 C6H6NO+ 108.0444 -0.37
  127.0499 1 C5H7N2O2+ 127.0502 -2.08
  154.0609 1 C6H8N3O2+ 154.0611 -1.38
  155.0689 1 C6H9N3O2+ 155.0689 -0.44
  156.0113 1 C6H6NO2S+ 156.0114 -0.55
  156.0767 1 C6H10N3O2+ 156.0768 -0.4
  173.0583 1 C9H7N3O+ 173.0584 -0.25
  218.0228 1 C6H8N3O4S+ 218.023 -1.02
  230.0796 1 C11H10N4O2+ 230.0798 -1.16
  245.1031 1 C12H13N4O2+ 245.1033 -0.7
  311.0806 1 C12H15N4O4S+ 311.0809 -0.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 9339.4 44
  68.0494 7618.1 36
  92.0494 55842.1 266
  93.0572 5534.6 26
  96.044 2493.7 11
  108.0443 113127.6 538
  127.0499 5851.6 27
  154.0609 13360.4 63
  155.0689 23400.8 111
  156.0113 117945 561
  156.0767 209679.9 999
  173.0583 11482.3 54
  218.0228 20927.9 99
  230.0796 11561.5 55
  245.1031 40022.9 190
  311.0806 19447.4 92
