ACCESSION: EA018311
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -0.72
  68.0494 1 C4H6N+ 68.0495 -0.67
  72.0443 1 C3H6NO+ 72.0444 -1.25
  92.0494 1 C6H6N+ 92.0495 -0.39
  93.0572 1 C6H7N+ 93.0573 -0.97
  99.0554 1 C4H7N2O+ 99.0553 0.61
  108.0443 1 C6H6NO+ 108.0444 -0.46
  110.0599 1 C6H8NO+ 110.06 -0.91
  124.0504 1 C5H6N3O+ 124.0505 -0.95
  125.0584 1 C5H7N3O+ 125.0584 0.61
  126.0662 1 C5H8N3O+ 126.0662 0.01
  127.0501 1 C5H7N2O2+ 127.0502 -0.66
  140.0456 1 C5H6N3O2+ 140.0455 0.98
  141.0531 1 C5H7N3O2+ 141.0533 -1.33
  154.0611 1 C6H8N3O2+ 154.0611 0.05
  155.0688 1 C6H9N3O2+ 155.0689 -0.7
  156.0114 1 C6H6NO2S+ 156.0114 0.09
  156.0767 1 C6H10N3O2+ 156.0768 -0.6
  157.0484 1 C5H7N3O3+ 157.0482 1.07
  173.0581 1 C9H7N3O+ 173.0584 -1.29
  218.023 1 C6H8N3O4S+ 218.023 -0.24
  230.0797 1 C11H10N4O2+ 230.0798 -0.73
  245.104 1 C12H13N4O2+ 245.1033 2.97
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0385 19060.1 133
  68.0494 10984.4 76
  72.0443 2890.2 20
  92.0494 78878.1 552
  93.0572 3218.5 22
  99.0554 2648.9 18
  108.0443 130042.1 910
  110.0599 5186.8 36
  124.0504 1991.8 13
  125.0584 3717.8 26
  126.0662 3156.5 22
  127.0501 9416.2 65
  140.0456 2658.8 18
  141.0531 7210.3 50
  154.0611 24094.1 168
  155.0688 7238.2 50
  156.0114 29667.3 207
  156.0767 142695.4 999
  157.0484 2877.2 20
  173.0581 22809.9 159
  218.023 2609.4 18
  230.0797 6963.8 48
  245.104 6750.5 47
