ACCESSION: EA018307
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 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)}
  65.0386 1 C5H5+ 65.0386 0.36
  67.0291 1 C3H3N2+ 67.0291 0.23
  68.013 1 C3H2NO+ 68.0131 -1.18
  68.0497 1 C4H6N+ 68.0495 3
  80.0495 1 C5H6N+ 80.0495 0.18
  82.0287 1 C4H4NO+ 82.0287 -0.25
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0575 1 C6H7N+ 93.0573 2.14
  108.0444 1 C6H6NO+ 108.0444 -0.09
  110.0352 1 C4H4N3O+ 110.0349 3.2
  110.0601 1 C6H8NO+ 110.06 0.91
  113.0589 1 C4H7N3O+ 113.0584 4.57
  124.0505 1 C5H6N3O+ 124.0505 -0.47
  126.0661 1 C5H8N3O+ 126.0662 -1.02
  141.0534 1 C5H7N3O2+ 141.0533 1.15
  154.061 1 C6H8N3O2+ 154.0611 -0.73
  156.0767 1 C6H10N3O2+ 156.0768 -0.47
  157.0472 1 C3H5N6O2+ 157.0468 2.48
  173.0576 1 C9H7N3O+ 173.0584 -4.24
  311.0815 1 C12H15N4O4S+ 311.0809 2.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 79961 693
  67.0291 12139.1 105
  68.013 5127 44
  68.0497 6147 53
  80.0495 23305.5 202
  82.0287 9089.9 78
  92.0495 114251.1 990
  93.0575 5620.7 48
  108.0444 115177.2 999
  110.0352 7829.8 67
  110.0601 11302.4 98
  113.0589 4727.5 41
  124.0505 5526.2 47
  126.0661 2714 23
  141.0534 20835.6 180
  154.061 17123.5 148
  156.0767 28553.6 247
  157.0472 2512.6 21
  173.0576 13568.5 117
  311.0815 4672.6 40
