ACCESSION: MSBNK-Eawag-EA018351
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 309.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663
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: splash10-000t-0960000000-4c56988c713477efd105
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0375 C6H5NO- 1 107.0377 -1.24
122.0361 C5H4N3O- 1 122.036 0.86
124.0153 C4H2N3O2- 1 124.0152 0.32
130.0536 C8H6N2- 2 130.0536 -0.28
131.0377 C8H5NO- 2 131.0377 -0.09
131.0615 C8H7N2- 1 131.0615 0.14
132.0567 C7H6N3- 1 132.0567 -0.23
139.0385 C5H5N3O2- 1 139.0387 -1.69
144.0564 C8H6N3- 1 144.0567 -2.57
154.0622 C6H8N3O2- 1 154.0622 -0.13
155.0048 C6H5NO2S- 1 155.0046 0.92
156.0126 C6H6NO2S- 1 156.0125 0.62
156.0567 C9H6N3- 2 156.0567 0.12
161.0721 C9H9N2O- 2 161.072 0.46
171.0235 C6H7N2O2S- 1 171.0234 0.75
172.052 C3H12N2O4S- 2 172.0523 -1.96
173.0595 C9H7N3O- 2 173.0595 0.4
174.0673 C9H8N3O- 1 174.0673 0.26
177.0668 C9H9N2O2- 2 177.067 -1.02
185.039 C7H9N2O2S- 1 185.039 -0.01
187.0753 C10H9N3O- 1 187.0751 0.75
188.0464 C9H6N3O2- 1 188.0466 -0.74
195.0234 C8H7N2O2S- 1 195.0234 0.3
196.0183 C7H6N3O2S- 1 196.0186 -1.84
198.0548 C10H6N4O- 2 198.0547 0.56
199.0625 C10H7N4O- 2 199.0625 -0.27
200.07 C10H8N4O- 1 200.0704 -1.9
213.0781 C11H9N4O- 1 213.0782 -0.3
215.0572 C10H7N4O2- 1 215.0574 -1.07
220.0186 C9H6N3O2S- 1 220.0186 -0.1
229.0728 C11H9N4O2- 1 229.0731 -1.09
230.0807 C11H10N4O2- 1 230.0809 -0.93
245.1041 C12H13N4O2- 1 245.1044 -1.06
253.0288 C10H9N2O4S- 1 253.0289 -0.16
277.04 C11H9N4O3S- 1 277.0401 -0.31
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
107.0375 11456.5 15
122.0361 23865.6 31
124.0153 90925.7 120
130.0536 21916 29
131.0377 100960.8 133
131.0615 76805.7 101
132.0567 33340.9 44
139.0385 4802.7 6
144.0564 9051.1 11
154.0622 59199.1 78
155.0048 57382.3 75
156.0126 28660 37
156.0567 116109.2 153
161.0721 74558 98
171.0235 45082.8 59
172.052 14282.8 18
173.0595 73399.7 97
174.0673 150578.8 199
177.0668 61263.4 81
185.039 54246.3 71
187.0753 13187.2 17
188.0464 56029 74
195.0234 754507.5 999
196.0183 46079.5 61
198.0548 20809.4 27
199.0625 49786.6 65
200.07 33084.9 43
213.0781 26634.4 35
215.0572 213778.9 283
220.0186 19707.7 26
229.0728 237984.4 315
230.0807 649116.8 859
245.1041 92928.8 123
253.0288 29981.3 39
277.04 118725.1 157
//
