ACCESSION: MSBNK-Eawag-EA024504
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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 245
CH$NAME: N4-Acetylsulfadimethoxine
CH$NAME: N-[4-[(4,6-dimethoxy-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O5S
CH$EXACT_MASS: 352.0841
CH$SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
CH$LINK: CAS
24341-30-8
CH$LINK: PUBCHEM
CID:168167
CH$LINK: INCHIKEY
DQWIIKBKAIPUPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
147099
CH$LINK: COMPTOX
DTXSID90891444
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.0926
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914
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: splash10-0a59-0910000000-86996ef12fa2522c0dc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.82
92.0496 C6H6N+ 1 92.0495 1.79
93.0334 C6H5O+ 1 93.0335 -0.87
93.057 C6H7N+ 1 93.0573 -2.8
108.0444 C6H6NO+ 1 108.0444 0.37
116.0491 C8H6N+ 2 116.0495 -3.06
124.023 H4N4O4+ 1 124.0227 2.05
125.0584 C5H7N3O+ 1 125.0584 -0.03
126.0662 C5H8N3O+ 1 126.0662 0.09
127.05 C5H7N2O2+ 1 127.0502 -1.76
133.0527 C8H7NO+ 1 133.0522 3.79
134.0601 C8H8NO+ 1 134.06 0.59
136.0752 H14N3O3S+ 2 136.075 1.33
140.0457 C5H6N3O2+ 1 140.0455 1.69
148.0757 C9H10NO+ 2 148.0757 0.4
150.055 C8H8NO2+ 2 150.055 0.57
154.0612 C6H8N3O2+ 1 154.0611 0.82
155.069 C6H9N3O2+ 1 155.0689 0.21
156.0114 C6H6NO2S+ 1 156.0114 0.41
156.0768 C6H10N3O2+ 1 156.0768 0.3
157.0485 C5H7N3O3+ 1 157.0482 1.7
159.055 C9H7N2O+ 2 159.0553 -2.01
162.0663 C8H8N3O+ 2 162.0662 0.44
164.0706 C9H10NO2+ 2 164.0706 -0.21
170.0558 C6H8N3O3+ 1 170.056 -1.16
173.0587 C9H7N3O+ 2 173.0584 1.89
198.0219 C8H8NO3S+ 2 198.0219 0
215.0688 C11H9N3O2+ 2 215.0689 -0.59
218.0229 C6H8N3O4S+ 3 218.023 -0.34
230.0805 C5H16N3O5S+ 3 230.0805 -0.3
245.1038 C12H13N4O2+ 2 245.1033 1.99
257.1046 C13H13N4O2+ 1 257.1033 4.85
272.091 C13H12N4O3+ 1 272.0904 2.31
287.1138 C14H15N4O3+ 1 287.1139 -0.09
321.0655 C13H13N4O4S+ 1 321.0652 1.02
353.0916 C14H17N4O5S+ 1 353.0914 0.63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 48650.6 103
92.0496 7511.6 16
93.0334 26622.8 56
93.057 8447.7 18
108.0444 203047.5 433
116.0491 6257.6 13
124.023 3450.1 7
125.0584 29126.4 62
126.0662 29811.4 63
127.05 19162.7 40
133.0527 4568.5 9
134.0601 468191 999
136.0752 11019 23
140.0457 16192.8 34
148.0757 16442.9 35
150.055 17355.7 37
154.0612 242148.6 516
155.069 308461.6 658
156.0114 31676.4 67
156.0768 372381.6 794
157.0485 19825 42
159.055 8818.5 18
162.0663 55056.1 117
164.0706 31680.6 67
170.0558 11899.6 25
173.0587 10078 21
198.0219 147270.3 314
215.0688 32927.7 70
218.0229 75762.1 161
230.0805 11896.7 25
245.1038 24905.9 53
257.1046 11086.3 23
272.091 13987.2 29
287.1138 135175.7 288
321.0655 21687.9 46
353.0916 114595.4 244
//
