ACCESSION: MSBNK-Eawag-EA024513
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0gb9-7900000000-51a96c6373cc45222244
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 -0.08
58.0287 C2H4NO+ 1 58.0287 0
65.0386 C5H5+ 1 65.0386 0.67
67.0291 C3H3N2+ 1 67.0291 0.08
68.0131 C3H2NO+ 1 68.0131 0.73
68.0369 C3H4N2+ 1 68.0369 -0.58
69.0448 C3H5N2+ 1 69.0447 0.8
72.0444 C3H6NO+ 1 72.0444 -0.14
77.0386 C6H5+ 1 77.0386 0.17
78.0339 C5H4N+ 1 78.0338 0.44
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.43
81.0447 C4H5N2+ 1 81.0447 0.07
82.0288 C4H4NO+ 1 82.0287 0.61
84.0318 C3H4N2O+ 1 84.0318 -0.29
85.0396 C3H5N2O+ 1 85.0396 0.13
92.0495 C6H6N+ 1 92.0495 0.16
93.0335 C6H5O+ 1 93.0335 -0.23
93.0573 C6H7N+ 1 93.0573 -0.33
94.065 C6H8N+ 1 94.0651 -1.44
95.024 C4H3N2O+ 1 95.024 0.22
95.0479 C4H5N3+ 1 95.0478 0.65
96.0556 C4H6N3+ 1 96.0556 0.17
97.0634 C4H7N3+ 1 97.0634 -0.4
98.0476 C4H6N2O+ 1 98.0475 1.08
98.0713 C4H8N3+ 1 98.0713 0.47
99.0553 C4H7N2O+ 1 99.0553 0.01
106.0651 C7H8N+ 1 106.0651 -0.15
108.0444 C6H6NO+ 1 108.0444 0.28
109.0397 C5H5N2O+ 1 109.0396 0.37
110.0349 C4H4N3O+ 1 110.0349 0.38
110.0602 C6H8NO+ 1 110.06 1.09
111.019 C4H3N2O2+ 1 111.0189 1.23
111.0553 C5H7N2O+ 1 111.0553 0.46
113.0346 C4H5N2O2+ 1 113.0346 0.76
124.0506 C5H6N3O+ 1 124.0505 0.09
125.0584 C5H7N3O+ 1 125.0584 0.45
126.0662 C5H8N3O+ 1 126.0662 0.41
127.0374 C4H5N3O2+ 1 127.0376 -1.79
127.0502 C5H7N2O2+ 1 127.0502 -0.11
134.06 C8H8NO+ 2 134.06 0
140.0454 C5H6N3O2+ 1 140.0455 -0.31
141.0532 C5H7N3O2+ 1 141.0533 -0.62
145.0635 C8H7N3+ 2 145.0634 0.63
154.0612 C6H8N3O2+ 1 154.0611 0.37
156.0769 C6H10N3O2+ 1 156.0768 0.81
157.0482 C5H7N3O3+ 1 157.0482 0.11
164.071 C9H10NO2+ 1 164.0706 2.65
172.0506 C9H6N3O+ 2 172.0505 0.36
173.0584 C9H7N3O+ 2 173.0584 0.1
173.083 C9H9N4+ 3 173.0822 4.95
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
56.0495 3423.9 22
57.0447 1842 12
58.0287 2025 13
65.0386 149294.9 999
67.0291 18601 124
68.0131 6470.6 43
68.0369 1884.1 12
69.0448 4993.7 33
72.0444 4415.5 29
77.0386 2138.2 14
78.0339 2679.2 17
79.0542 8387.2 56
80.0495 6969.1 46
81.0447 15389.1 102
82.0288 7347.8 49
84.0318 4508.2 30
85.0396 3149.9 21
92.0495 33798.3 226
93.0335 4470.5 29
93.0573 4465.3 29
94.065 1858.6 12
95.024 3638.4 24
95.0479 7324.8 49
96.0556 4004.4 26
97.0634 3471.1 23
98.0476 2466.1 16
98.0713 8353.8 55
99.0553 7662.4 51
106.0651 12019.6 80
108.0444 71834.5 480
109.0397 13297.9 88
110.0349 40896.6 273
110.0602 4581.6 30
111.019 2371.9 15
111.0553 9424 63
113.0346 5845.9 39
124.0506 6470.5 43
125.0584 11734.5 78
126.0662 26468 177
127.0374 2268.5 15
127.0502 3380.7 22
134.06 17855.6 119
140.0454 7221.6 48
141.0532 9496.5 63
145.0635 4114.2 27
154.0612 113371 758
156.0769 15113.5 101
157.0482 10091.5 67
164.071 1280.4 8
172.0506 7472.8 50
173.0584 16974.5 113
173.083 1414.3 9
//
