ACCESSION: EA018313
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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
  67.029 1 C3H3N2+ 67.0291 -1.41
  68.0494 1 C4H6N+ 68.0495 -0.52
  80.0494 1 C5H6N+ 80.0495 -0.69
  82.0287 1 C4H4NO+ 82.0287 -0.86
  92.0494 1 C6H6N+ 92.0495 -0.82
  93.0573 1 C6H7N+ 93.0573 0.32
  99.0552 1 C4H7N2O+ 99.0553 -1.3
  108.0443 1 C6H6NO+ 108.0444 -0.84
  110.0347 1 C4H4N3O+ 110.0349 -1.35
  110.0599 1 C6H8NO+ 110.06 -0.91
  113.0582 1 C4H7N3O+ 113.0584 -1.8
  124.0504 1 C5H6N3O+ 124.0505 -1.44
  126.0662 1 C5H8N3O+ 126.0662 0.09
  141.0531 1 C5H7N3O2+ 141.0533 -1.12
  154.0609 1 C6H8N3O2+ 154.0611 -1.51
  156.0767 1 C6H10N3O2+ 156.0768 -0.21
  172.0503 1 C9H6N3O+ 172.0505 -1.5
  173.0582 1 C9H7N3O+ 173.0584 -0.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 50982.5 663
  67.029 5016.1 65
  68.0494 4306.6 56
  80.0494 12787.3 166
  82.0287 3876.9 50
  92.0494 76801.6 999
  93.0573 3770.4 49
  99.0552 2979 38
  108.0443 74328.7 966
  110.0347 4609.3 59
  110.0599 6759.8 87
  113.0582 1908.1 24
  124.0504 4078.7 53
  126.0662 1640.6 21
  141.0531 12516.1 162
  154.0609 14006.6 182
  156.0767 16491.1 214
  172.0503 3431.3 44
  173.0582 6127.9 79
