ACCESSION: MSBNK-Eawag-EA024512
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: splash10-1000-3900000000-8f4621479b130b88fbf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.1
58.029 C2H4NO+ 1 58.0287 4.82
65.0386 C5H5+ 1 65.0386 0.51
67.0291 C3H3N2+ 1 67.0291 -0.22
69.0447 C3H5N2+ 1 69.0447 -0.36
72.0446 C3H6NO+ 1 72.0444 3.19
79.0542 C6H7+ 1 79.0542 -0.46
81.0448 C4H5N2+ 1 81.0447 0.44
82.0288 C4H4NO+ 1 82.0287 0.36
84.0319 C3H4N2O+ 1 84.0318 0.43
85.0395 C3H5N2O+ 1 85.0396 -1.17
86.0238 C3H4NO2+ 1 86.0237 1.8
92.0495 C6H6N+ 1 92.0495 0.16
93.0335 C6H5O+ 1 93.0335 -0.01
93.0573 C6H7N+ 1 93.0573 -0.22
94.065 C6H8N+ 1 94.0651 -1.44
95.0242 C4H3N2O+ 1 95.024 2.53
95.0478 C4H5N3+ 1 95.0478 -0.3
96.0555 C4H6N3+ 1 96.0556 -0.87
97.0636 C4H7N3+ 1 97.0634 1.66
98.0477 C4H6N2O+ 1 98.0475 2.4
98.0711 C4H8N3+ 1 98.0713 -1.67
99.019 C3H3N2O2+ 1 99.0189 0.77
99.0554 C4H7N2O+ 1 99.0553 0.61
106.0652 C7H8N+ 1 106.0651 0.23
108.0444 C6H6NO+ 1 108.0444 0.28
109.0397 C5H5N2O+ 1 109.0396 0.65
110.0349 C4H4N3O+ 1 110.0349 -0.07
110.0601 C6H8NO+ 1 110.06 0.63
111.0189 C4H3N2O2+ 1 111.0189 -0.12
111.0555 C5H7N2O+ 1 111.0553 1.72
116.0499 C8H6N+ 1 116.0495 3.92
124.0505 C5H6N3O+ 1 124.0505 -0.23
125.0584 C5H7N3O+ 1 125.0584 -0.03
126.0662 C5H8N3O+ 1 126.0662 -0.22
127.0379 C4H5N3O2+ 1 127.0376 2.38
127.0502 C5H7N2O2+ 1 127.0502 -0.35
134.06 C8H8NO+ 2 134.06 -0.15
139.0375 C5H5N3O2+ 1 139.0376 -1.06
140.0454 C5H6N3O2+ 1 140.0455 -0.02
141.0532 C5H7N3O2+ 1 141.0533 -0.27
145.0627 C8H7N3+ 1 145.0634 -4.89
154.0611 C6H8N3O2+ 1 154.0611 0.31
155.0689 C6H9N3O2+ 1 155.0689 0.01
156.0767 C6H10N3O2+ 1 156.0768 -0.08
157.0482 C5H7N3O3+ 1 157.0482 0.37
162.0665 C8H8N3O+ 2 162.0662 2.05
164.0705 C9H10NO2+ 2 164.0706 -0.82
172.0504 C9H6N3O+ 2 172.0505 -0.8
172.0749 C3H14N3O3S+ 3 172.075 -1.04
173.0584 C9H7N3O+ 2 173.0584 0.04
173.0816 C9H9N4+ 2 173.0822 -3.25
230.0803 C5H16N3O5S+ 3 230.0805 -0.77
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
57.0447 2676.6 12
58.029 1631.3 7
65.0386 178302 808
67.0291 11496.6 52
69.0447 4946.2 22
72.0446 2856.3 12
79.0542 6737.1 30
81.0448 8221.8 37
82.0288 3756.4 17
84.0319 6843.7 31
85.0395 4912.1 22
86.0238 2560.5 11
92.0495 31406.8 142
93.0335 13983.8 63
93.0573 6755 30
94.065 2264.4 10
95.0242 2054.9 9
95.0478 2377.1 10
96.0555 7005.8 31
97.0636 5198.3 23
98.0477 2504.3 11
98.0711 3645.3 16
99.019 3827.2 17
99.0554 7946.4 36
106.0652 13219 59
108.0444 115665.6 524
109.0397 8157.3 36
110.0349 30191.1 136
110.0601 3594.2 16
111.0189 3678.6 16
111.0555 3733.4 16
116.0499 2261.6 10
124.0505 6247.6 28
125.0584 29155.6 132
126.0662 38629 175
127.0379 2309.7 10
127.0502 9985.1 45
134.06 105998.6 480
139.0375 2380.4 10
140.0454 14351.8 65
141.0532 19089.1 86
145.0627 2276.5 10
154.0611 220359.4 999
155.0689 12924.2 58
156.0767 57948.3 262
157.0482 32337 146
162.0665 2641.3 11
164.0705 6651.3 30
172.0504 5687.2 25
172.0749 3508.4 15
173.0584 48319.6 219
173.0816 2472.8 11
230.0803 3679.9 16
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