ACCESSION: EA018312
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  65.0386 1 C5H5+ 65.0386 -0.25
  67.0291 1 C3H3N2+ 67.0291 0.98
  68.0133 1 C3H2NO+ 68.0131 3.09
  68.0494 1 C4H6N+ 68.0495 -0.52
  72.0443 1 C3H6NO+ 72.0444 -1.11
  80.0494 1 C5H6N+ 80.0495 -0.94
  82.0286 1 C4H4NO+ 82.0287 -1.83
  89.0705 1 C3H9N2O+ 89.0709 -4.6
  92.0494 1 C6H6N+ 92.0495 -0.28
  99.0551 1 C4H7N2O+ 99.0553 -2.21
  108.0444 1 C6H6NO+ 108.0444 -0.19
  110.035 1 C4H4N3O+ 110.0349 1.38
  110.06 1 C6H8NO+ 110.06 -0.55
  124.0507 1 C5H6N3O+ 124.0505 1.63
  125.0585 1 C5H7N3O+ 125.0584 1.17
  126.0662 1 C5H8N3O+ 126.0662 0.41
  127.0502 1 C5H7N2O2+ 127.0502 -0.35
  140.0462 1 C5H6N3O2+ 140.0455 4.98
  141.0532 1 C5H7N3O2+ 141.0533 -0.55
  154.0611 1 C6H8N3O2+ 154.0611 -0.08
  156.0766 1 C6H10N3O2+ 156.0768 -1.04
  157.0481 1 C5H7N3O3+ 157.0482 -0.65
  172.05 1 C9H6N3O+ 172.0505 -2.95
  173.0582 1 C9H7N3O+ 173.0584 -0.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 32481.7 278
  67.0291 3409.2 29
  68.0133 1878.1 16
  68.0494 8106.2 69
  72.0443 2647.5 22
  80.0494 4065.9 34
  82.0286 3282.6 28
  89.0705 2902 24
  92.0494 95645.2 820
  99.0551 3596.4 30
  108.0444 116400.3 999
  110.035 2031.8 17
  110.06 9490.2 81
  124.0507 6997.4 60
  125.0585 2274.1 19
  126.0662 5264.2 45
  127.0502 5804.9 49
  140.0462 2943.6 25
  141.0532 11625.4 99
  154.0611 26469.8 227
  156.0766 68590 588
  157.0481 3672.6 31
  172.05 2722.7 23
  173.0582 14101.1 121
