ACCESSION: MSBNK-Eawag-EA018306
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER
5132
CH$LINK: COMPTOX
DTXSID1023607
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4l-5900000000-e7baf7f98c9ed2fd8aa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.56
67.0291 C3H3N2+ 1 67.0291 0.23
68.0495 C4H6N+ 1 68.0495 0.21
80.0492 C5H6N+ 1 80.0495 -3.32
89.0711 C3H9N2O+ 1 89.0709 1.92
92.0495 C6H6N+ 1 92.0495 -0.06
93.0572 C6H7N+ 1 93.0573 -1.4
99.0551 C4H7N2O+ 1 99.0553 -1.91
108.0444 C6H6NO+ 1 108.0444 -0.19
110.0349 C4H4N3O+ 1 110.0349 0.2
110.06 C6H8NO+ 1 110.06 -0.73
113.0579 C4H7N3O+ 1 113.0584 -4.19
124.0506 C5H6N3O+ 1 124.0505 0.34
125.0587 C5H7N3O+ 1 125.0584 2.69
127.0501 C5H7N2O2+ 1 127.0502 -0.98
140.0453 C5H6N3O2+ 1 140.0455 -1.31
141.0533 C5H7N3O2+ 1 141.0533 -0.06
154.0611 C6H8N3O2+ 1 154.0611 -0.21
156.0107 C6H6NO2S+ 2 156.0114 -4.14
156.0767 C6H10N3O2+ 1 156.0768 -0.34
172.0499 C9H6N3O+ 1 172.0505 -3.65
173.0585 C9H7N3O+ 2 173.0584 0.96
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0385 58671.3 357
67.0291 6136.4 37
68.0495 14162.3 86
80.0492 9704.1 59
89.0711 6320.1 38
92.0495 150246.2 914
93.0572 5168 31
99.0551 7066.2 43
108.0444 164086 999
110.0349 5106.5 31
110.06 15243.1 92
113.0579 3079.6 18
124.0506 7715.5 46
125.0587 5385.5 32
127.0501 7121.8 43
140.0453 3576.8 21
141.0533 24097.3 146
154.0611 29708.1 180
156.0107 5347.8 32
156.0767 96296.3 586
172.0499 3114.7 18
173.0585 22538.7 137
//
