ACCESSION: MSBNK-Eawag-EQ320905
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0bu9-0900000000-be06dfb81f0a3c22f0c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.004 CHF2+ 1 51.0041 -1.82
52.0181 C3H2N+ 1 52.0182 -0.87
61.9792 CHClN+ 1 61.9792 -0.21
62.9632 CClO+ 1 62.9632 0.02
64.0181 C4H2N+ 1 64.0182 -0.55
66.9746 CHClF+ 1 66.9745 0.41
67.029 C3H3N2+ 1 67.0291 -1.26
68.0131 C3H2NO+ 1 68.0131 -0.44
72.9839 C3H2Cl+ 1 72.984 -0.74
73.0196 C2H2FN2+ 1 73.0197 -1.27
73.0322 C3H4FN+ 1 73.0322 0.15
74.0036 C2HFNO+ 1 74.0037 -0.65
75.0102 FN4+ 2 75.0102 1.06
76.0181 FHN4+ 2 76.018 1.24
78.9848 CH3O2S+ 1 78.9848 -0.34
82.0287 C4H4NO+ 1 82.0287 0
82.945 CHCl2+ 1 82.945 -0.26
83.0239 C3H3N2O+ 1 83.024 -1.07
83.976 C4HCl+ 1 83.9761 -1.42
84.9839 C4H2Cl+ 1 84.984 -0.4
85.9792 C3HClN+ 1 85.9792 -0.5
86.9632 C3ClO+ 1 86.9632 -0.22
86.9871 C3H2ClN+ 1 86.987 0.6
87.9948 C3H3ClN+ 1 87.9949 -0.49
88.9789 C3H2ClO+ 1 88.9789 -0.1
89.0509 C3H6FN2+ 1 89.051 -0.26
90.0105 C3H5ClN+ 1 90.0105 -0.15
91.0291 C5H3N2+ 1 91.0291 0.06
92.0131 C5H2NO+ 2 92.0131 -0.11
92.0306 C3H4F2N+ 1 92.0306 -0.02
97.9792 C4HClN+ 1 97.9792 0.07
99.0427 C3H5N3O+ 1 99.0427 -0.23
99.9948 C4H3ClN+ 2 99.9949 -0.73
101.0134 C6HN2+ 1 101.0134 0.05
101.9741 C3HClNO+ 2 101.9741 0.02
102.0105 C4H5ClN+ 1 102.0105 0.46
103.0291 C6H3N2+ 1 103.0291 -0.04
105.0447 C6H5N2+ 1 105.0447 -0.33
106.945 C3HCl2+ 1 106.945 -0.11
109.9792 C5HClN+ 2 109.9792 -0.03
110.987 C5H2ClN+ 2 110.987 -0.34
111.9948 C5H3ClN+ 4 111.9949 -0.3
112.9902 C4H2ClN2+ 1 112.9901 0.69
113.9741 C4HClNO+ 2 113.9741 0.28
114.9818 C4H2ClNO+ 1 114.9819 -1.24
115.0058 C4H4ClN2+ 3 115.0058 0.76
115.9897 C4H3ClNO+ 3 115.9898 -0.33
117.0082 C6HN2O+ 1 117.0083 -0.85
117.0573 C8H7N+ 2 117.0573 0.17
118.0053 C4H5ClNO+ 3 118.0054 -0.66
118.0166 C3H5ClN3+ 2 118.0167 -0.43
118.0399 C6H4N3+ 1 118.04 -0.62
118.9449 C4HCl2+ 1 118.945 -0.69
119.024 C6H3N2O+ 2 119.024 0.09
120.9606 C4H3Cl2+ 1 120.9606 0.07
121.0396 C6H5N2O+ 2 121.0396 0.09
122.9996 C7H4Cl+ 3 122.9996 -0.12
123.9949 C6H3ClN+ 5 123.9949 0.46
124.9902 C5H2ClN2+ 2 124.9901 1.1
125.0028 C6H4ClN+ 5 125.0027 0.73
125.015 C2H5ClFN3+ 3 125.0151 -0.2
125.9979 C5H3ClN2+ 3 125.9979 0.1
126.0103 CH4ClFN4+ 4 126.0103 0.13
127.0057 C5H4ClN2+ 3 127.0058 -0.33
127.9898 C5H3ClNO+ 5 127.9898 -0.14
128.9975 ClFH3N4O+ 6 128.9974 0.67
130.0054 C5H5ClNO+ 5 130.0054 0.02
130.9449 C5HCl2+ 2 130.945 -0.62
132.9482 C4HCl2N+ 1 132.9481 0.93
132.9607 C5H3Cl2+ 3 132.9606 0.74
133.9558 C4H2Cl2N+ 1 133.9559 -0.3
135.9717 C4H4Cl2N+ 3 135.9715 0.88
136.9901 C6H2ClN2+ 3 136.9901 0.35
137.9979 C6H3ClN2+ 5 137.9979 0.02
139.0057 C6H4ClN2+ 5 139.0058 -0.09
139.9895 CH2ClFN4O+ 4 139.9896 -0.2
140.0134 C6H5ClN2+ 4 140.0136 -1.27
142.0055 C6H5ClNO+ 6 142.0054 0.37
143.0009 C5H4ClN2O+ 5 143.0007 1.49
143.0479 C8H5N3+ 2 143.0478 0.36
143.9405 C5Cl2N+ 1 143.9402 1.66
144.0214 CH4F2N3O3+ 5 144.0215 -1.14
144.0556 C8H6N3+ 1 144.0556 -0.09
145.0165 C5H6ClN2O+ 5 145.0163 1.4
145.9559 C5H2Cl2N+ 3 145.9559 -0.07
146.0003 C5H5ClNO2+ 6 146.0003 -0.22
146.9637 C5H3Cl2N+ 5 146.9637 0.03
147.9715 C5H4Cl2N+ 6 147.9715 -0.34
149.0395 C4H5F2N3O+ 5 149.0395 -0.33
149.9509 C4H2Cl2NO+ 2 149.9508 0.36
151.0059 C7H4ClN2+ 5 151.0058 1.11
151.0182 C8H6ClN+ 7 151.0183 -0.52
152.0136 C7H5ClN2+ 6 152.0136 -0.05
152.0262 C8H7ClN+ 7 152.0262 0.31
152.9848 C6H2ClN2O+ 2 152.985 -1.55
153.0088 C6H4ClN3+ 4 153.0088 -0.11
153.0213 C7H6ClN2+ 4 153.0214 -0.93
153.993 C6H3ClN2O+ 5 153.9928 0.77
154.0166 C6H5ClN3+ 4 154.0167 -0.07
155.0006 C6H4ClN2O+ 6 155.0007 -0.24
156.9622 C5H2ClN2S+ 3 156.9622 0.36
156.9962 C6H3ClFN2+ 5 156.9963 -1.09
157.9559 C6H2Cl2N+ 3 157.9559 -0.01
158.9511 C5HCl2N2+ 1 158.9511 -0.25
158.9634 CH2Cl2FN4+ 4 158.9635 -0.35
159.0664 C8H7N4+ 1 159.0665 -0.65
160.0508 C8H6N3O+ 2 160.0505 1.51
160.0632 C9H8N2O+ 2 160.0631 0.47
160.9669 C5H3Cl2N2+ 4 160.9668 0.87
160.9794 C6H5Cl2N+ 6 160.9794 0.21
161.9508 C5H2Cl2NO+ 3 161.9508 -0.1
162.9588 C5H3Cl2NO+ 5 162.9586 0.79
163.9664 C5H4Cl2NO+ 6 163.9664 -0.34
164.9743 C5H5Cl2NO+ 6 164.9743 0.36
164.9849 C7H2ClN2O+ 3 164.985 -0.53
167.0008 C7H4ClN2O+ 5 167.0007 1.04
170.9511 C6HCl2N2+ 2 170.9511 -0.17
170.9956 C6H4ClN2O2+ 5 170.9956 -0.18
171.9589 C6H2Cl2N2+ 3 171.959 -0.49
172.9668 C6H3Cl2N2+ 4 172.9668 0.17
173.9508 C6H2Cl2NO+ 3 173.9508 0.14
173.9746 C6H4Cl2N2+ 5 173.9746 -0.14
174.9825 C6H5Cl2N2+ 6 174.9824 0.46
175.9664 C6H4Cl2NO+ 6 175.9664 -0.15
176.0254 C8H3FN3O+ 5 176.0255 -0.15
177.0088 C8H4ClN3+ 4 177.0088 -0.09
178.0166 C8H5ClN3+ 4 178.0167 -0.06
178.9535 C5H3Cl2NO2+ 4 178.9535 -0.2
179.0247 C8H6ClN3+ 4 179.0245 1.47
179.9957 C7H3ClN3O+ 4 179.9959 -1.09
180.0323 C8H7ClN3+ 3 180.0323 -0.12
180.9621 C7H2ClN2S+ 5 180.9622 -0.29
181.0037 C7H4ClN3O+ 4 181.0037 -0.28
181.0401 C8H8ClN3+ 3 181.0401 -0.31
182.0115 C7H5ClN3O+ 4 182.0116 -0.42
182.9996 CH11Cl2N3OS+ 6 182.9994 0.88
184.9912 C7H3ClFN2O+ 8 184.9912 -0.19
186.9824 C7H5Cl2N2+ 6 186.9824 0
187.0614 C9H7N4O+ 1 187.0614 -0.09
187.9779 C6H4Cl2N3+ 6 187.9777 1.23
188.0693 C9H8N4O+ 1 188.0693 0.09
188.9616 C6H3Cl2N2O+ 4 188.9617 -0.55
190.9572 C6H2Cl2FN2+ 4 190.9574 -0.78
190.9773 C6H5Cl2N2O+ 5 190.9773 -0.29
191.9613 C6H4Cl2NO2+ 5 191.9614 -0.37
194.0117 C11H2N2O2+ 4 194.0111 3
197.962 C7H2Cl2N3+ 3 197.962 -0.25
198.9461 C7HCl2N2O+ 1 198.946 0.03
200.9616 C7H3Cl2N2O+ 4 200.9617 -0.62
206.0117 C9H5ClN3O+ 3 206.0116 0.46
207.0197 C9H6ClN3O+ 5 207.0194 1.64
209.0225 C8H6ClN4O+ 4 209.0225 0.22
212.0023 C8H4ClFN3O+ 7 212.0021 0.59
213.01 C8H5ClFN3O+ 6 213.01 0.05
213.9932 C6F2N4O3+ 6 213.9933 -0.5
215.0011 C6HF2N4O3+ 5 215.0011 0.03
215.9728 C7H4Cl2N3O+ 5 215.9726 0.86
216.9566 C7H3Cl2N2O2+ 3 216.9566 0.05
217.9684 C7H3Cl2FN3+ 6 217.9683 0.75
218.9524 C7H2Cl2FN2O+ 5 218.9523 0.4
221.0226 C9H6ClN4O+ 3 221.0225 0.75
222.0304 C9H7ClN4O+ 3 222.0303 0.68
223.0382 C9H8ClN4O+ 3 223.0381 0.29
232.0084 C8H5ClF2N3O+ 5 232.0084 0.08
237.0585 C10H7F2N4O+ 1 237.0582 1.12
241.988 C9H6Cl2N3O+ 2 241.9882 -1.09
245.9631 C8HClF2N2O3+ 6 245.9638 -2.88
246.0237 C9H7ClF2N3O+ 4 246.024 -1.51
246.9713 C8H4Cl2FN3O+ 7 246.971 1.27
256.9986 C9H7Cl2N4O+ 2 256.9991 -2.11
259.019 C6H11ClFN3O3S+ 4 259.0188 0.54
272.0271 C10H7ClF2N4O+ 1 272.0271 -0.1
273.0349 C10H8ClF2N4O+ 1 273.0349 -0.01
274.0427 C10H9ClF2N4O+ 1 274.0427 -0.17
279.9849 C9H6Cl2F2N3O+ 3 279.9851 -0.5
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
51.004 30125.4 1
52.0181 91621.8 3
61.9792 1854338 76
62.9632 108343.5 4
64.0181 160794.5 6
66.9746 68299.5 2
67.029 151452.3 6
68.0131 313728.5 12
72.9839 739630.1 30
73.0196 121149.1 5
73.0322 53865.8 2
74.0036 1691580 69
75.0102 218672.8 9
76.0181 817005.3 33
78.9848 82791.8 3
82.0287 68735.5 2
82.945 359634 14
83.0239 30866.1 1
83.976 64146.6 2
84.9839 1464632.1 60
85.9792 320268.7 13
86.9632 106504.2 4
86.9871 119465 4
87.9948 129473.1 5
88.9789 80576 3
89.0509 57167.9 2
90.0105 90307.5 3
91.0291 96302.4 3
92.0131 406295.4 16
92.0306 1798203 74
97.9792 509455.7 21
99.0427 999797.1 41
99.9948 619695.9 25
101.0134 2798761.8 115
101.9741 31895 1
102.0105 277803.3 11
103.0291 729807.4 30
105.0447 91206.8 3
106.945 198505 8
109.9792 14844676 613
110.987 113842.3 4
111.9948 2266205 93
112.9902 118718.6 4
113.9741 94169.5 3
114.9818 49256 2
115.0058 60036.4 2
115.9897 103612.2 4
117.0082 34611.4 1
117.0573 152193.6 6
118.0053 67404.5 2
118.0166 61804.5 2
118.0399 27349.2 1
118.9449 235263.9 9
119.024 483610.8 19
120.9606 55662.5 2
121.0396 342989.6 14
122.9996 27570.6 1
123.9949 138870.8 5
124.9902 53137.4 2
125.0028 57080.7 2
125.015 31818.5 1
125.9979 65291.4 2
126.0103 24479.5 1
127.0057 383361.4 15
127.9898 3271700.5 135
128.9975 67067.2 2
130.0054 764783.6 31
130.9449 68536.3 2
132.9482 77293.1 3
132.9607 51997.7 2
133.9558 354827.4 14
135.9717 112902.5 4
136.9901 8783311 363
137.9979 778453.1 32
139.0057 15550399 642
139.9895 60222.8 2
140.0134 278118.6 11
142.0055 64159.5 2
143.0009 50853.1 2
143.0479 113305.4 4
143.9405 33025.5 1
144.0214 64759.2 2
144.0556 132200.6 5
145.0165 83332 3
145.9559 16148201 667
146.0003 3284530.5 135
146.9637 961025.9 39
147.9715 1301402.6 53
149.0395 434237 17
149.9509 85739.7 3
151.0059 138603.8 5
151.0182 192625.5 7
152.0136 143356.4 5
152.0262 267814.2 11
152.9848 132435.9 5
153.0088 177108.9 7
153.0213 173131.8 7
153.993 174621.5 7
154.0166 812061.1 33
155.0006 12343246 510
156.9622 29881.8 1
156.9962 51437.1 2
157.9559 6507916.5 269
158.9511 72418.5 2
158.9634 136811.8 5
159.0664 26808.3 1
160.0508 26759.2 1
160.0632 30019.5 1
160.9669 110896 4
160.9794 79554.8 3
161.9508 83727.1 3
162.9588 73713.7 3
163.9664 24162698 999
164.9743 31708.6 1
164.9849 421748.2 17
167.0008 55040.6 2
170.9511 1270333.4 52
170.9956 63988 2
171.9589 283557.1 11
172.9668 4610289.5 190
173.9508 1311169.2 54
173.9746 2423395.8 100
174.9825 164308.3 6
175.9664 400818.4 16
176.0254 88381.7 3
177.0088 61384.1 2
178.0166 912695.6 37
178.9535 160523.5 6
179.0247 66957.7 2
179.9957 193720.2 8
180.0323 649150.8 26
180.9621 55534.3 2
181.0037 990270.6 40
181.0401 675461.6 27
182.0115 18203962 752
182.9996 84460.8 3
184.9912 262567.8 10
186.9824 2382968.2 98
187.0614 170845.8 7
187.9779 115701.3 4
188.0693 313153.7 12
188.9616 737244.5 30
190.9572 69665.7 2
190.9773 238654.9 9
191.9613 51140.1 2
194.0117 24826.1 1
197.962 74795.1 3
198.9461 3463427 143
200.9616 329258.9 13
206.0117 57203.9 2
207.0197 65520.1 2
209.0225 191216.9 7
212.0023 727567.5 30
213.01 99063.6 4
213.9932 122753 5
215.0011 53876 2
215.9728 27490.6 1
216.9566 68324.9 2
217.9684 106209 4
218.9524 844885.8 34
221.0226 244268 10
222.0304 381615.7 15
223.0382 2671571.2 110
232.0084 5753870.5 237
237.0585 34617.8 1
241.988 32170.1 1
245.9631 297940.3 12
246.0237 85048.8 3
246.9713 136856.5 5
256.9986 205437.8 8
259.019 56414.7 2
272.0271 339203 14
273.0349 1547869.6 63
274.0427 74323.9 3
279.9849 32218.7 1
//
