ACCESSION: MSBNK-Eawag-EQ320904
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3209
CH$NAME: Sulfentrazon
CH$NAME: N-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl)methanesulfonamide
CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H10Cl2F2N4O3S
CH$EXACT_MASS: 385.98187
CH$SMILES: O=S(=O)(Nc2c(Cl)cc(Cl)c(N1/N=C(\N(C1=O)C(F)F)C)c2)C
CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
CH$LINK: CAS
122836-35-5
CH$LINK: CHEBI
9339
CH$LINK: KEGG
C11125
CH$LINK: PUBCHEM
CID:86369
CH$LINK: INCHIKEY
OORLZFUTLGXMEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77887
CH$LINK: COMPTOX
DTXSID6032645
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.989
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-08ms-0930000000-815f2ffdb90a41479aa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -0.68
61.9791 CHClN+ 1 61.9792 -1.18
62.9632 CClO+ 1 62.9632 0.02
66.9745 CHClF+ 1 66.9745 -1.08
67.029 C3H3N2+ 1 67.0291 -1.26
68.013 C3H2NO+ 1 68.0131 -1.32
72.9838 C3H2Cl+ 1 72.984 -1.98
73.0197 C2H2FN2+ 1 73.0197 0.1
73.0322 C3H4FN+ 1 73.0322 -0.53
74.0036 C2HFNO+ 1 74.0037 -0.65
75.0102 FN4+ 2 75.0102 0.66
76.0179 FHN4+ 2 76.018 -1
78.9847 CH3O2S+ 1 78.9848 -1.86
82.9448 CHCl2+ 1 82.945 -1.83
84.9839 C4H2Cl+ 1 84.984 -0.76
85.0396 C3H5N2O+ 1 85.0396 -0.81
85.9791 C3HClN+ 1 85.9792 -1.43
87.9947 C3H3ClN+ 2 87.9949 -1.17
88.9789 C3H2ClO+ 1 88.9789 0.13
89.0509 C3H6FN2+ 1 89.051 -0.48
92.0306 C3H4F2N+ 1 92.0306 -0.13
97.979 C4HClN+ 1 97.9792 -2.28
99.0427 C3H5N3O+ 1 99.0427 -0.34
99.9948 C4H3ClN+ 2 99.9949 -0.73
101.0134 C6HN2+ 1 101.0134 -0.04
102.0105 C4H5ClN+ 2 102.0105 -0.23
103.029 C6H3N2+ 1 103.0291 -1.11
109.9792 C5HClN+ 2 109.9792 -0.48
111.9948 C5H3ClN+ 4 111.9949 -0.21
112.99 C4H2ClN2+ 1 112.9901 -0.64
115.0057 C4H4ClN2+ 2 115.0058 -0.63
115.9899 C4H3ClNO+ 3 115.9898 0.97
118.9449 C4HCl2+ 1 118.945 -1.02
119.024 C6H3N2O+ 2 119.024 -0.16
121.0395 C6H5N2O+ 1 121.0396 -1.23
125.9979 C5H3ClN2+ 3 125.9979 -0.37
127.0058 C5H4ClN2+ 3 127.0058 0.06
127.9897 C5H3ClNO+ 5 127.9898 -0.22
128.9974 ClFH3N4O+ 4 128.9974 -0.02
130.0054 C5H5ClNO+ 5 130.0054 0.02
133.9558 C4H2Cl2N+ 1 133.9559 -0.3
135.9715 C4H4Cl2N+ 3 135.9715 -0.3
136.9901 C6H2ClN2+ 3 136.9901 0.13
137.9979 C6H3ClN2+ 4 137.9979 -0.2
139.0058 C6H4ClN2+ 5 139.0058 0.06
140.0135 C6H5ClN2+ 4 140.0136 -0.48
143.0008 C5H4ClN2O+ 5 143.0007 0.86
143.0477 C8H5N3+ 1 143.0478 -1.04
144.0556 C8H6N3+ 1 144.0556 -0.16
145.0164 C5H6ClN2O+ 5 145.0163 0.44
145.9559 C5H2Cl2N+ 3 145.9559 -0.07
146.0003 C5H5ClNO2+ 6 146.0003 -0.09
146.9638 C5H3Cl2N+ 5 146.9637 0.57
147.9715 C5H4Cl2N+ 6 147.9715 -0.34
149.0395 C4H5F2N3O+ 5 149.0395 0
149.9506 C4H2Cl2NO+ 1 149.9508 -1.44
151.0056 C7H4ClN2+ 4 151.0058 -1.07
151.0182 C3H5ClFN4+ 6 151.0181 0.54
152.0134 C7H5ClN2+ 4 152.0136 -1.17
152.0263 C8H7ClN+ 5 152.0262 0.83
153.0214 C7H6ClN2+ 5 153.0214 -0.34
153.9929 C6H3ClN2O+ 5 153.9928 0.25
154.0164 C6H5ClN3+ 2 154.0167 -1.57
155.0006 C6H4ClN2O+ 6 155.0007 -0.24
156.008 C9H2NO2+ 3 156.008 -0.22
157.9559 C6H2Cl2N+ 3 157.9559 0.12
158.9511 C5HCl2N2+ 1 158.9511 0.06
159.9715 C6H4Cl2N+ 6 159.9715 0.06
160.9668 C5H3Cl2N2+ 4 160.9668 0.13
163.9664 C5H4Cl2NO+ 6 163.9664 -0.4
164.985 C7H2ClN2O+ 3 164.985 -0.04
166.0167 C7H5ClN3+ 4 166.0167 0.05
169.0162 C7H6ClN2O+ 6 169.0163 -0.81
170.951 C6HCl2N2+ 2 170.9511 -0.58
170.9957 C6H4ClN2O2+ 5 170.9956 0.46
171.9587 C6H2Cl2N2+ 1 171.959 -1.37
172.9668 C6H3Cl2N2+ 4 172.9668 0.17
173.9508 C6H2Cl2NO+ 3 173.9508 0.14
173.9746 C6H4Cl2N2+ 5 173.9746 0.09
174.9824 C6H5Cl2N2+ 6 174.9824 0.06
175.9664 C6H4Cl2NO+ 6 175.9664 -0.15
178.0166 C8H5ClN3+ 4 178.0167 -0.06
178.9536 C5H3Cl2NO2+ 4 178.9535 0.47
179.0246 C8H6ClN3+ 3 179.0245 0.64
179.9959 C7H3ClN3O+ 4 179.9959 -0.2
180.0323 C8H7ClN3+ 3 180.0323 0.05
180.9623 C7H2ClN2S+ 5 180.9622 0.81
181.0037 C7H4ClN3O+ 4 181.0037 -0.39
181.0401 C8H8ClN3+ 3 181.0401 0.08
182.0115 C7H5ClN3O+ 4 182.0116 -0.36
184.0074 C7H4ClFN3+ 5 184.0072 0.87
184.9914 CH11Cl2N2O2S+ 8 184.9913 0.65
185.9874 C8H6Cl2N+ 10 185.9872 1.02
186.9824 C7H5Cl2N2+ 6 186.9824 -0.16
187.9777 C6H4Cl2N3+ 4 187.9777 0.01
188.0692 C9H8N4O+ 1 188.0693 -0.44
188.9616 C6H3Cl2N2O+ 4 188.9617 -0.71
190.9773 C6H5Cl2N2O+ 5 190.9773 -0.29
191.9613 C6H4Cl2NO2+ 5 191.9614 -0.31
194.0113 C11H2N2O2+ 4 194.0111 1.19
197.9622 C7H2Cl2N3+ 3 197.962 0.61
198.9461 C7HCl2N2O+ 1 198.946 0.03
199.9539 C7H2Cl2N2O+ 2 199.9539 0.05
200.9617 C7H3Cl2N2O+ 4 200.9617 0.03
201.9695 C7H4Cl2N2O+ 5 201.9695 -0.05
202.9569 C4H7Cl2NO2S+ 4 202.9569 -0.23
204.9568 C6H3Cl2N2O2+ 4 204.9566 0.93
204.9932 C7H7Cl2N2O+ 7 204.993 1.05
206.0008 C7H8Cl2N2O+ 5 206.0008 -0.34
209.0225 C8H6ClN4O+ 4 209.0225 0.22
209.9864 C8H2ClFN3O+ 7 209.9865 -0.45
212.0021 C8H4ClFN3O+ 6 212.0021 -0.07
212.9855 C11H2ClN2O+ 5 212.985 2.22
213.9933 C8H6Cl2N3+ 6 213.9933 0
215.001 C6HF2N4O3+ 7 215.0011 -0.66
215.9728 C7H4Cl2N3O+ 5 215.9726 1.09
216.939 C7H3Cl2N2S+ 5 216.9389 0.55
216.9567 C7H3Cl2N2O2+ 4 216.9566 0.56
216.9805 C7H5Cl2N3O+ 4 216.9804 0.19
217.9681 C7H3Cl2FN3+ 7 217.9683 -0.77
218.9523 C7H2Cl2FN2O+ 4 218.9523 -0.06
221.0225 C9H6ClN4O+ 3 221.0225 0.29
222.0303 C9H7ClN4O+ 2 222.0303 -0.13
223.0382 C9H8ClN4O+ 3 223.0381 0.16
225.9572 C8H2Cl2N3O+ 4 225.9569 1.18
226.9647 C8H3Cl2N3O+ 3 226.9648 -0.52
232.0084 C8H5ClF2N3O+ 5 232.0084 0.16
237.0581 C10H7F2N4O+ 1 237.0582 -0.61
239.9726 C9H4Cl2N3O+ 4 239.9726 0.07
240.98 C9H5Cl2N3O+ 2 240.9804 -1.61
241.988 C9H6Cl2N3O+ 2 241.9882 -1.21
245.9632 C8HClF2N2O3+ 6 245.9638 -2.63
246.024 C9H7ClF2N3O+ 3 246.024 0.03
246.971 C8H4Cl2FN3O+ 7 246.971 -0.15
252.0205 C7H11ClN3O3S+ 3 252.0204 0.33
253.0285 C10H7ClFN4O+ 2 253.0287 -0.84
256.9991 C9H7Cl2N4O+ 3 256.9991 -0.09
258.007 C9H8Cl2N4O+ 3 258.007 -0.03
259.0195 C9H6ClF2N4O+ 4 259.0193 1.04
267.9913 C10H6Cl2N4O+ 3 267.9913 -0.18
272.0271 C10H7ClF2N4O+ 1 272.0271 0.01
273.0349 C10H8ClF2N4O+ 1 273.0349 -0.12
274.0426 C10H9ClF2N4O+ 1 274.0427 -0.5
279.9851 C9H6Cl2F2N3O+ 4 279.9851 0.04
286.9896 C10H6Cl2FN4O+ 4 286.9897 -0.25
287.9978 C10H7Cl2FN4O+ 3 287.9975 0.88
306.9961 C10H7Cl2F2N4O+ 1 306.9959 0.49
308.0037 C10H8Cl2F2N4O+ 1 308.0038 -0.34
318.9862 C10H6ClF2N4O2S+ 1 318.9863 -0.18
321.0125 C11H9Cl2F2N4O+ 1 321.0116 2.84
336.9913 C10H11Cl2N4O3S+ 1 336.9923 -3.1
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
52.0181 64008.8 2
61.9791 411070.9 16
62.9632 28164.5 1
66.9745 75404.8 2
67.029 29770.4 1
68.013 77114.3 3
72.9838 135637.9 5
73.0197 168863 6
73.0322 31516.4 1
74.0036 2373340.8 93
75.0102 75371.5 2
76.0179 194079.1 7
78.9847 84174 3
82.9448 52696.3 2
84.9839 187747.9 7
85.0396 57979.1 2
85.9791 75574.5 2
87.9947 84284.5 3
88.9789 116467.2 4
89.0509 149672.6 5
92.0306 2156666 84
97.979 114956.3 4
99.0427 787920.9 31
99.9948 235757.6 9
101.0134 653430.6 25
102.0105 488798.3 19
103.029 102115.8 4
109.9792 2415623.8 95
111.9948 840716 33
112.99 34192.3 1
115.0057 108727.4 4
115.9899 35104.7 1
118.9449 29168.4 1
119.024 286410.9 11
121.0395 34715.7 1
125.9979 80264.2 3
127.0058 607303.6 23
127.9897 1363691.1 53
128.9974 61553.5 2
130.0054 137199.8 5
133.9558 301845.7 11
135.9715 122245.6 4
136.9901 4796801.5 189
137.9979 497806.2 19
139.0058 7322203 288
140.0135 188309.3 7
143.0008 80819.9 3
143.0477 141211.4 5
144.0556 76687.6 3
145.0164 145658.7 5
145.9559 8977238 353
146.0003 3399801 133
146.9638 527991.8 20
147.9715 343574.8 13
149.0395 1570409.4 61
149.9506 33033.9 1
151.0056 112281.2 4
151.0182 140133.1 5
152.0134 111029.8 4
152.0263 143214.3 5
153.0214 110572.6 4
153.9929 34443.5 1
154.0164 61880.4 2
155.0006 18293724 720
156.008 26408.3 1
157.9559 6910951 272
158.9511 81897.2 3
159.9715 73024.3 2
160.9668 271809.4 10
163.9664 25347826 999
164.985 231294.4 9
166.0167 30568.4 1
169.0162 194955.3 7
170.951 521047 20
170.9957 142442.8 5
171.9587 176704.8 6
172.9668 8842556 348
173.9508 1024996.1 40
173.9746 5861372 231
174.9824 164059.1 6
175.9664 812198.8 32
178.0166 7502914.5 295
178.9536 60438.8 2
179.0246 104526.4 4
179.9959 249403.6 9
180.0323 659262.8 25
180.9623 54051.5 2
181.0037 332288.8 13
181.0401 421750.2 16
182.0115 6808293 268
184.0074 31358.9 1
184.9914 63642.1 2
185.9874 74315.2 2
186.9824 15259352 601
187.9777 118538.5 4
188.0692 246320.1 9
188.9616 451170 17
190.9773 665093.1 26
191.9613 93062.3 3
194.0113 34303.7 1
197.9622 88469.7 3
198.9461 8486471 334
199.9539 91879 3
200.9617 691312.1 27
201.9695 176338 6
202.9569 105510.4 4
204.9568 32751.2 1
204.9932 55254.1 2
206.0008 79011.9 3
209.0225 31486.7 1
209.9864 153569.3 6
212.0021 938842.8 37
212.9855 28821.5 1
213.9933 1274236.6 50
215.001 184767.7 7
215.9728 97549.7 3
216.009 282973.9688 11
216.939 86453.8 3
216.9567 92158.4 3
216.9805 53939.5 2
217.9681 81708.5 3
218.9523 976788.5 38
221.0225 371742.5 14
222.0303 517705 20
223.0382 4443056.5 175
225.9572 112934.5 4
226.9647 341014.9 13
231.0005 370295.3438 14
232.0084 11138503 438
237.0581 163751.6 6
239.9726 28886.5 1
240.98 64865.6 2
241.988 133762.3 5
245.9632 1893428.1 74
246.024 251155.7 9
246.971 597780.2 23
252.0205 33375.1 1
253.0285 89366.9 3
256.9991 811880.9 31
258.007 1830545.1 72
259.0195 275375.4 10
267.9913 52812.2 2
271.019 439714.5625 17
272.0271 1844824.8 72
273.0349 15610105 615
274.0426 181715.6 7
279.9851 2232944 88
286.9896 351021.3 13
287.9978 170738.1 6
306.9961 321425.7 12
308.0037 258519.6 10
318.9862 163646.2 6
321.0125 25628 1
336.9913 57863.9 2
//
