ACCESSION: MSBNK-Eawag-EQ320907
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0bvi-4900000000-1a97063d0a2641b43c5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0041 CHF2+ 1 51.0041 0.34
51.0103 C3HN+ 1 51.0104 -1.58
52.0181 C3H2N+ 1 52.0182 -0.49
53.0022 C3HO+ 1 53.0022 0.17
55.0179 C3H3O+ 1 55.0178 0.16
56.0369 C2H4N2+ 1 56.0369 -0.17
58.0087 C2HFN+ 1 58.0088 -0.24
58.0161 CH2N2O+ 1 58.0162 -0.59
59.9761 C2HCl+ 1 59.9761 -0.49
60.984 C2H2Cl+ 1 60.984 0.1
61.9792 CHClN+ 1 61.9792 -0.21
62.9632 CClO+ 1 62.9632 -0.61
63.0229 C5H3+ 2 63.0229 0.21
64.0181 C4H2N+ 1 64.0182 -0.55
65.0022 C4HO+ 1 65.0022 -0.63
66.0338 C4H4N+ 1 66.0338 -0.69
66.9745 CHClF+ 1 66.9745 -0.04
67.0178 C4H3O+ 1 67.0178 -0.02
67.029 C3H3N2+ 1 67.0291 -0.51
68.0131 C3H2NO+ 1 68.0131 -0.59
68.0243 C2H2N3+ 1 68.0243 -0.64
72.9839 C3H2Cl+ 1 72.984 -0.61
73.9792 C2HClN+ 1 73.9792 -0.45
74.0037 C2HFNO+ 1 74.0037 -0.11
75.0103 C5HN+ 2 75.0104 -0.81
76.0181 C5H2N+ 2 76.0182 -1.12
77.0133 C4HN2+ 1 77.0134 -1.23
77.026 C5H3N+ 2 77.026 -0.53
78.0338 C5H4N+ 2 78.0338 -0.58
79.029 C4H3N2+ 1 79.0291 -0.44
82.0287 C4H4NO+ 1 82.0287 -0.49
82.9449 CHCl2+ 1 82.945 -0.75
83.9761 C4HCl+ 1 83.9761 -0.23
84.9839 C4H2Cl+ 1 84.984 -0.52
85.9791 C3HClN+ 1 85.9792 -0.73
86.9632 C3ClO+ 1 86.9632 0.01
86.9996 C4H4Cl+ 1 86.9996 0.41
87.9949 C3H3ClN+ 1 87.9949 0.19
88.0182 C6H2N+ 2 88.0182 0.05
89.0385 C7H5+ 2 89.0386 -0.86
89.9974 C5NO+ 1 89.9974 -0.67
90.0105 C3H5ClN+ 1 90.0105 -0.26
90.0339 C6H4N+ 2 90.0338 0.27
90.0463 C7H6+ 2 90.0464 -1.02
91.0291 C5H3N2+ 1 91.0291 0.17
92.0131 C5H2NO+ 2 92.0131 -0.11
92.0306 C3H4F2N+ 1 92.0306 0.2
92.0368 C5H4N2+ 1 92.0369 -0.97
94.0288 C5H4NO+ 3 94.0287 0.32
96.984 C5H2Cl+ 2 96.984 0.68
97.9792 C4HClN+ 1 97.9792 0.07
98.987 C4H2ClN+ 1 98.987 -0.18
98.9995 C5H4Cl+ 2 98.9996 -0.55
99.0427 C3H5N3O+ 1 99.0427 -0.23
99.9948 C4H3ClN+ 2 99.9949 -0.33
100.0055 C6N2+ 1 100.0056 -0.49
101.0134 C6HN2+ 1 101.0134 -0.04
101.9742 C3HClNO+ 2 101.9741 0.41
102.0105 C4H5ClN+ 2 102.0105 -0.42
103.029 C6H3N2+ 1 103.0291 -0.34
105.0447 C6H5N2+ 1 105.0447 -0.04
105.9371 C3Cl2+ 1 105.9372 -0.91
106.945 C3HCl2+ 1 106.945 -0.11
107.9402 C2Cl2N+ 1 107.9402 -0.38
108.9714 C5ClN+ 1 108.9714 0.2
109.9792 C5HClN+ 2 109.9792 -0.21
110.987 C5H2ClN+ 2 110.987 0.02
111.9948 C5H3ClN+ 4 111.9949 -0.56
112.99 C4H2ClN2+ 1 112.9901 -0.9
113.9744 C4HClNO+ 2 113.9741 2.04
115.9898 C4H3ClNO+ 3 115.9898 0.36
116.0367 C7H4N2+ 1 116.0369 -1.46
117.0447 C7H5N2+ 1 117.0447 -0.47
117.0572 C8H7N+ 2 117.0573 -0.43
118.0399 C6H4N3+ 1 118.04 -0.62
118.0525 C7H6N2+ 1 118.0525 0
118.945 C4HCl2+ 1 118.945 -0.1
119.0239 C6H3N2O+ 2 119.024 -0.33
119.0604 C7H7N2+ 1 119.0604 0.38
119.9529 C4H2Cl2+ 1 119.9528 0.61
120.9607 C4H3Cl2+ 1 120.9606 0.56
121.0396 C6H5N2O+ 2 121.0396 -0.32
121.9791 C6HClN+ 2 121.9792 -0.6
123.9949 C6H3ClN+ 4 123.9949 0.05
124.9902 C5H2ClN2+ 2 124.9901 0.54
125.0026 C6H4ClN+ 5 125.0027 -0.63
125.9979 C5H3ClN2+ 3 125.9979 -0.06
126.9819 C5H2ClNO+ 3 126.9819 -0.18
127.0057 C5H4ClN2+ 3 127.0058 -0.1
127.9897 C5H3ClNO+ 5 127.9898 -0.37
128.9976 C5H4ClNO+ 6 128.9976 0.13
130.0054 C5H5ClNO+ 5 130.0054 -0.14
130.945 C5HCl2+ 2 130.945 0.37
131.9405 C4Cl2N+ 1 131.9402 2.19
132.9607 C5H3Cl2+ 3 132.9606 0.59
133.9559 C4H2Cl2N+ 2 133.9559 -0.01
136.9901 C6H2ClN2+ 2 136.9901 -0.02
137.9979 C6H3ClN2+ 4 137.9979 -0.05
139.0057 C6H4ClN2+ 5 139.0058 -0.16
139.9896 CH2ClFN4O+ 5 139.9896 0.23
142.0052 CH4ClFN4O+ 6 142.0052 0.08
143.9402 C5Cl2N+ 1 143.9402 -0.49
144.0557 C8H6N3+ 1 144.0556 0.32
145.0164 C5H6ClN2O+ 5 145.0163 0.78
145.9558 C5H2Cl2N+ 3 145.9559 -0.21
146.0712 C8H8N3+ 1 146.0713 -0.78
146.9638 C5H3Cl2N+ 5 146.9637 0.57
147.9715 C5H4Cl2N+ 6 147.9715 -0.55
151.0182 C3H5ClFN4+ 6 151.0181 0.54
152.9849 C6H2ClN2O+ 2 152.985 -0.96
153.0089 C6H4ClN3+ 4 153.0088 0.48
153.0213 C7H6ClN2+ 5 153.0214 -0.41
154.0166 C6H5ClN3+ 4 154.0167 -0.2
155.0006 C6H4ClN2O+ 6 155.0007 -0.69
157.9559 C6H2Cl2N+ 3 157.9559 -0.07
159.0667 C8H7N4+ 1 159.0665 0.86
161.9506 Cl2FHN4O+ 2 161.9506 -0.1
163.9664 C5H4Cl2NO+ 6 163.9664 -0.52
164.985 C7H2ClN2O+ 3 164.985 0.08
170.951 C6HCl2N2+ 2 170.9511 -0.7
172.9668 C6H3Cl2N2+ 4 172.9668 0
173.9508 C6H2Cl2NO+ 3 173.9508 0.03
180.0322 C8H7ClN3+ 3 180.0323 -0.51
181.04 C8H8ClN3+ 3 181.0401 -0.86
182.0115 C7H5ClN3O+ 4 182.0116 -0.53
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.015 88646.3 2
51.0041 64960.1 1
51.0103 53241.1 1
52.0181 324415.4 8
53.0022 159994.4 4
55.0179 61933.9 1
56.0369 115608.4 3
58.0087 128290.5 3
58.0161 70513.7 1
59.9761 58928.3 1
60.984 211394.2 5
61.9792 8846606 233
62.9632 219521.2 5
63.0229 128388.2 3
64.0181 442361.1 11
65.0022 76382.6 2
66.0338 363087.2 9
66.9745 66771.2 1
67.0178 53039.2 1
67.029 318771.2 8
68.0131 250678 6
68.0243 50333.8 1
72.9839 2011698.6 53
73.9792 150314 3
74.0037 643179.1 16
75.0103 10892137 286
76.0181 8848250 233
77.0133 171449.7 4
77.026 239688.6 6
78.0338 382042.2 10
79.029 69051.6 1
82.0287 188180.4 4
82.9449 1815181.9 47
83.9761 754095.9 19
84.9839 4185731.8 110
85.9791 907918.3 23
86.9632 150531.4 3
86.9996 65460.1 1
87.9949 200109.8 5
88.0182 156143.9 4
89.0385 178492.8 4
89.9974 78627.8 2
90.0105 220845.1 5
90.0339 209596.8 5
90.0463 47201.1 1
91.0291 281665.2 7
92.0131 481233.7 12
92.0306 204838.1 5
92.0368 174238.7 4
94.0288 241161.1 6
96.984 157606.6 4
97.9792 3167794.8 83
98.987 54611.8 1
98.9995 93815.9 2
99.0427 181733.7 4
99.9948 1253101.5 33
100.0055 1112352.8 29
101.0134 6132942 161
101.9742 50805.7 1
102.0105 136182.4 3
103.029 2467317 65
105.0447 362386.4 9
105.9371 82139.9 2
106.945 828986.8 21
107.9402 74816 1
108.9714 392400.6 10
109.9792 37915340 999
110.987 406935.2 10
111.9948 10632463 280
112.99 403223.7 10
113.9744 132034.1 3
115.9898 55598.6 1
116.0367 52034.7 1
117.0447 97510 2
117.0572 343613.9 9
118.0399 329602.3 8
118.0525 65908.4 1
118.945 1077265.4 28
119.0239 552812.2 14
119.0604 56158.6 1
119.9529 102653.3 2
120.9607 203832.4 5
121.0396 281245.8 7
121.9791 53430.4 1
123.9949 248751.6 6
124.9902 60819 1
125.0026 75356.7 1
125.9979 209241.2 5
126.9819 85389.2 2
127.0057 383762.3 10
127.9897 4065014.2 107
128.9976 86080.6 2
130.0054 1637503.1 43
130.945 215712.3 5
131.9405 44458.5 1
132.9607 120732.8 3
133.9559 99678.8 2
136.9901 1439949 37
137.9979 81738.5 2
139.0057 6219542.5 163
139.9896 64632.6 1
142.0052 112294.7 2
143.9402 72869.3 1
144.0557 66327 1
145.0164 66496.5 1
145.9558 1785647.8 47
146.0712 162584.3 4
146.9638 200536.6 5
147.9715 1097570.2 28
151.0182 121789.6 3
152.9849 67817.5 1
153.0089 133991.3 3
153.0213 85537.2 2
154.0166 5090198 134
155.0006 576232.2 15
157.9559 933429.7 24
159.0667 57342.9 1
161.9506 114373.4 3
163.9664 691931.1 18
164.985 76873.5 2
170.951 53037.6 1
172.9668 602182.5 15
173.9508 293974.1 7
180.0322 59514.9 1
181.04 91411.7 2
182.0115 1939102.9 51
//
