ACCESSION: MSBNK-Eawag-EQ320906
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4r-1900000000-eb07ce65f9f46eaaaa8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.018 C3H2N+ 1 52.0182 -2.6
53.0022 C3HO+ 1 53.0022 -0.77
56.0369 C2H4N2+ 1 56.0369 0.01
58.0087 C2HFN+ 1 58.0088 -0.58
58.0162 CH2N2O+ 1 58.0162 0.27
60.9839 C2H2Cl+ 1 60.984 -0.4
61.9792 CHClN+ 1 61.9792 -0.37
62.9632 CClO+ 1 62.9632 0.02
64.0182 C4H2N+ 1 64.0182 -0.4
66.0338 C4H4N+ 1 66.0338 -0.69
66.9745 CHClF+ 1 66.9745 -0.48
67.0178 C4H3O+ 1 67.0178 -0.32
67.029 C3H3N2+ 1 67.0291 -0.81
68.0131 C3H2NO+ 1 68.0131 -0.59
72.9839 C3H2Cl+ 1 72.984 -0.88
73.0195 C2H2FN2+ 1 73.0197 -1.68
74.0036 C2HFNO+ 1 74.0037 -0.79
75.0102 FN4+ 2 75.0102 1.32
76.0181 C5H2N+ 2 76.0182 -1.12
77.0133 C4HN2+ 1 77.0134 -1.75
77.0259 FH2N4+ 2 77.0258 0.9
78.0338 C5H4N+ 2 78.0338 -0.84
78.9848 CH3O2S+ 1 78.9848 -0.85
80.0131 C4H2NO+ 1 80.0131 -0.5
82.0287 C4H4NO+ 1 82.0287 -0.61
82.9449 CHCl2+ 1 82.945 -0.75
83.9761 C4HCl+ 1 83.9761 -0.59
84.9839 C4H2Cl+ 1 84.984 -0.52
85.9792 C3HClN+ 1 85.9792 -0.62
86.9632 C3ClO+ 1 86.9632 -0.22
86.987 C3H2ClN+ 1 86.987 0.25
87.9949 C3H3ClN+ 1 87.9949 0.3
89.0385 C7H5+ 2 89.0386 -0.64
90.0105 C3H5ClN+ 1 90.0105 -0.37
90.0338 C6H4N+ 2 90.0338 -0.06
91.0291 C5H3N2+ 1 91.0291 0.39
92.0131 C5H2NO+ 2 92.0131 -0.33
92.0306 C3H4F2N+ 1 92.0306 -0.35
92.0368 C5H4N2+ 1 92.0369 -1.41
96.9841 C5H2Cl+ 2 96.984 1.4
97.9792 C4HClN+ 1 97.9792 -0.03
99.0427 C3H5N3O+ 1 99.0427 -0.54
99.9948 C4H3ClN+ 2 99.9949 -0.43
100.0054 C6N2+ 1 100.0056 -1.69
101.0134 C6HN2+ 1 101.0134 -0.04
101.9742 C3HClNO+ 2 101.9741 0.71
102.0105 C4H5ClN+ 2 102.0105 0.07
103.029 C6H3N2+ 1 103.0291 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.14
106.945 C3HCl2+ 1 106.945 -0.02
108.9712 C5ClN+ 1 108.9714 -1.54
109.9792 C5HClN+ 2 109.9792 -0.3
110.987 C5H2ClN+ 2 110.987 0.2
111.9948 C5H3ClN+ 4 111.9949 -0.56
112.9901 C4H2ClN2+ 1 112.9901 -0.37
113.9741 C4HClNO+ 2 113.9741 -0.16
114.982 C4H2ClNO+ 2 114.9819 0.24
115.9898 C4H3ClNO+ 3 115.9898 0.02
117.0081 C6HN2O+ 1 117.0083 -1.79
117.0447 C7H5N2+ 1 117.0447 -0.04
117.0573 C8H7N+ 2 117.0573 -0.26
118.0398 C6H4N3+ 1 118.04 -1.55
118.945 C4HCl2+ 1 118.945 -0.27
119.0239 C6H3N2O+ 2 119.024 -0.66
120.9606 C4H3Cl2+ 1 120.9606 -0.43
121.0396 C6H5N2O+ 2 121.0396 -0.74
123.9948 C6H3ClN+ 4 123.9949 -0.11
124.9901 C5H2ClN2+ 1 124.9901 0.06
125.0151 C2H5ClFN3+ 4 125.0151 0.44
125.998 C5H3ClN2+ 4 125.9979 0.74
126.0104 CH4ClFN4+ 5 126.0103 0.53
126.9819 C5H2ClNO+ 3 126.9819 0.06
127.0057 C5H4ClN2+ 3 127.0058 -0.1
127.9897 C5H3ClNO+ 5 127.9898 -0.37
128.9976 C5H4ClNO+ 6 128.9976 0.44
130.0054 C5H5ClNO+ 5 130.0054 0.02
130.9451 C5HCl2+ 2 130.945 0.6
132.9481 C4HCl2N+ 1 132.9481 0.03
132.9606 C5H3Cl2+ 3 132.9606 -0.09
133.9558 C4H2Cl2N+ 1 133.9559 -0.83
135.9715 C4H4Cl2N+ 3 135.9715 -0.23
136.9901 C6H2ClN2+ 3 136.9901 0.13
137.9978 C6H3ClN2+ 3 137.9979 -0.56
139.0057 C6H4ClN2+ 4 139.0058 -0.3
140.0134 C6H5ClN2+ 4 140.0136 -1.48
142.0054 C6H5ClNO+ 7 142.0054 -0.2
143.0476 C8H5N3+ 1 143.0478 -1.18
143.9401 C5Cl2N+ 1 143.9402 -0.77
144.0211 C6H7ClNO+ 7 144.0211 0.01
144.0555 C8H6N3+ 1 144.0556 -0.72
145.0637 C8H7N3+ 1 145.0634 1.87
145.9558 C5H2Cl2N+ 3 145.9559 -0.28
146.0003 C5H5ClNO2+ 6 146.0003 -0.43
146.9637 C5H3Cl2N+ 5 146.9637 -0.24
147.9715 C5H4Cl2N+ 6 147.9715 -0.55
149.9508 C4H2Cl2NO+ 2 149.9508 0.1
151.0183 C8H6ClN+ 7 151.0183 -0.39
152.0135 C7H5ClN2+ 6 152.0136 -0.44
152.0262 C8H7ClN+ 7 152.0262 0.11
152.9849 C6H2ClN2O+ 3 152.985 -0.5
153.0088 C6H4ClN3+ 4 153.0088 0.09
153.0213 C7H6ClN2+ 4 153.0214 -0.93
153.9928 C6H3ClN2O+ 5 153.9928 -0.34
154.0166 C6H5ClN3+ 4 154.0167 -0.27
155.0006 C6H4ClN2O+ 6 155.0007 -0.43
156.9623 C5H2ClN2S+ 3 156.9622 0.62
156.9962 C6H3ClFN2+ 5 156.9963 -0.77
157.9558 C6H2Cl2N+ 3 157.9559 -0.2
158.951 C5HCl2N2+ 1 158.9511 -0.63
158.9636 CH2Cl2FN4+ 5 158.9635 0.47
159.0665 C8H7N4+ 1 159.0665 -0.27
160.9793 C6H5Cl2N+ 6 160.9794 -0.1
161.9505 Cl2FHN4O+ 2 161.9506 -0.41
162.9586 C5H3Cl2NO+ 5 162.9586 -0.06
163.9664 C5H4Cl2NO+ 6 163.9664 -0.4
164.9849 C7H2ClN2O+ 3 164.985 -0.53
169.0164 C7H6ClN2O+ 6 169.0163 0.55
170.951 C6HCl2N2+ 2 170.9511 -0.7
171.9588 C6H2Cl2N2+ 3 171.959 -0.84
172.9668 C6H3Cl2N2+ 4 172.9668 0
173.9508 C6H2Cl2NO+ 3 173.9508 -0.03
173.9745 C6H4Cl2N2+ 5 173.9746 -0.43
174.9822 C6H5Cl2N2+ 6 174.9824 -1.2
175.9664 C6H4Cl2NO+ 6 175.9664 -0.43
176.0254 C8H3FN3O+ 5 176.0255 -0.6
178.0166 C8H5ClN3+ 4 178.0167 -0.18
178.9535 C5H3Cl2NO2+ 4 178.9535 -0.2
179.9958 C7H3ClN3O+ 4 179.9959 -0.48
180.0322 C8H7ClN3+ 3 180.0323 -0.34
181.0037 C7H4ClN3O+ 4 181.0037 -0.23
181.0401 C8H8ClN3+ 3 181.0401 -0.42
182.0115 C7H5ClN3O+ 4 182.0116 -0.58
184.0073 C7H4ClFN3+ 5 184.0072 0.55
184.9913 C7H3ClFN2O+ 8 184.9912 0.08
186.9824 C7H5Cl2N2+ 6 186.9824 0.05
187.0617 C9H7N4O+ 2 187.0614 1.46
188.0692 C9H8N4O+ 1 188.0693 -0.12
188.9616 C6H3Cl2N2O+ 4 188.9617 -0.39
190.9572 C6H2Cl2FN2+ 4 190.9574 -0.93
198.946 C7HCl2N2O+ 1 198.946 -0.32
200.9614 C10ClNO2+ 4 200.9612 1.16
201.9694 C7H4Cl2N2O+ 5 201.9695 -0.59
209.0224 C8H6ClN4O+ 4 209.0225 -0.36
212.0022 C8H4ClFN3O+ 6 212.0021 0.03
213.0098 C8H5ClFN3O+ 7 213.01 -0.7
213.9932 C6F2N4O3+ 6 213.9933 -0.64
218.9521 C7H2Cl2FN2O+ 5 218.9523 -0.74
221.0223 C9H6ClN4O+ 2 221.0225 -0.79
222.0305 C9H7ClN4O+ 3 222.0303 0.81
223.0381 C9H8ClN4O+ 2 223.0381 0.07
232.0084 C8H5ClF2N3O+ 6 232.0084 -0.1
273.035 C10H8ClF2N4O+ 1 273.0349 0.32
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
52.018 183093.5 5
53.0022 61941 1
56.0369 67753.8 2
58.0087 97516.7 2
58.0162 61544.4 1
60.9839 58496.8 1
61.9792 4430379 134
62.9632 139811.4 4
64.0182 238925.8 7
66.0338 61399.9 1
66.9745 89098.5 2
67.0178 59791 1
67.029 282146 8
68.0131 516598.3 15
72.9839 1601360.6 48
73.0195 97332.7 2
74.0036 1335258 40
75.0102 1277537.4 38
76.0181 2392184.2 72
77.0133 82826.3 2
77.0259 59582.2 1
78.0338 123697 3
78.9848 80015.1 2
80.0131 55052.4 1
82.0287 139700.1 4
82.9449 995422.9 30
83.9761 120465.7 3
84.9839 3059348.2 92
85.9792 577930.2 17
86.9632 285932.9 8
86.987 89898.6 2
87.9949 205698.3 6
89.0385 55458.2 1
90.0105 175130 5
90.0338 56485.7 1
91.0291 138724.5 4
92.0131 835524 25
92.0306 1396416.2 42
92.0368 76761.2 2
96.9841 52191.7 1
97.9792 1446828.5 43
99.0427 683518.9 20
99.9948 1253788.2 38
100.0054 241682.6 7
101.0134 5364554 162
101.9742 95449.6 2
102.0105 109477.9 3
103.029 1820367.1 55
105.0447 230036.4 6
106.945 509529.1 15
108.9712 73785 2
109.9792 32929630 999
110.987 271047.9 8
111.9948 5470943.5 165
112.9901 269513.9 8
113.9741 164028.3 4
114.982 84679.1 2
115.9898 122358.9 3
117.0081 104294.8 3
117.0447 66852.5 2
117.0573 270442.1 8
118.0398 107055.9 3
118.945 647042.6 19
119.0239 592133.1 17
120.9606 69401.7 2
121.0396 545540.9 16
123.9948 290382.6 8
124.9901 118423.9 3
125.0151 65363.1 1
125.998 139048.8 4
126.0104 67434.3 2
126.9819 54498.8 1
127.0057 283008.8 8
127.9897 5438980.5 165
128.9976 95216.8 2
130.0054 1497376 45
130.9451 180042.4 5
132.9481 76164.3 2
132.9606 156920.5 4
133.9558 251561 7
135.9715 55744.8 1
136.9901 6743382 204
137.9978 527081.1 15
139.0057 16715018 507
140.0134 210854.7 6
142.0054 83911.4 2
143.0476 59044 1
143.9401 127354.5 3
144.0211 81762.7 2
144.0555 131001.2 3
145.0637 33362.8 1
145.9558 12322594 373
146.0003 1407575.9 42
146.9637 860568 26
147.9715 1619715.5 49
149.9508 74836.8 2
151.0183 224087.2 6
152.0135 98000.1 2
152.0262 212988 6
152.9849 250207.8 7
153.0088 415797.1 12
153.0213 141797.7 4
153.9928 421000 12
154.0166 4135475.8 125
155.0006 4716316.5 143
156.9623 32990.5 1
156.9962 83817.9 2
157.9558 4591298 139
158.951 74601.9 2
158.9636 146779.5 4
159.0665 89070.9 2
160.9793 79857.9 2
161.9505 132982.7 4
162.9586 79633.9 2
163.9664 10605992 321
164.9849 351004.5 10
169.0164 96001.8 2
170.951 864838.8 26
171.9588 209309.9 6
172.9668 2556385.5 77
173.9508 1162804.1 35
173.9745 431047.8 13
174.9822 65386.1 1
175.9664 187761.8 5
176.0254 98329.6 2
178.0166 188979.1 5
178.9535 189736.3 5
179.9958 76473.9 2
180.0322 402762.4 12
181.0037 659281.1 20
181.0401 545336 16
182.0115 16267973 493
184.0073 140928.2 4
184.9913 270397.2 8
186.9824 219002.4 6
187.0617 165034.8 5
188.0692 145425.1 4
188.9616 393193.7 11
190.9572 58622.8 1
198.946 894059.1 27
200.9614 33155 1
201.9694 111818.2 3
209.0224 130999 3
212.0022 204636.1 6
213.0098 79427.6 2
213.9932 77355.1 2
218.9521 293790.3 8
221.0223 105317.2 3
222.0305 163272.5 4
223.0381 501296.7 15
232.0084 761941.1 23
273.035 53286 1
//
