ACCESSION: MSBNK-Eawag-EQ320903
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-05i0-0792000000-4ec2faab3eaa121f3dce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9791 CHClN+ 1 61.9792 -1.18
73.0195 C2H2FN2+ 1 73.0197 -1.54
74.0036 C2HFNO+ 1 74.0037 -0.79
83.0239 C3H3N2O+ 1 83.024 -0.95
89.0509 C3H6FN2+ 1 89.051 -0.48
92.0306 C3H4F2N+ 1 92.0306 -0.13
99.0427 C3H5N3O+ 1 99.0427 -0.23
101.0132 C6HN2+ 1 101.0134 -2.02
102.0106 C4H5ClN+ 1 102.0105 0.75
108.0009 C3H4ClFN+ 2 108.0011 -1.31
111.9948 C5H3ClN+ 4 111.9949 -0.03
119.0239 C6H3N2O+ 1 119.024 -0.92
127.0057 C5H4ClN2+ 3 127.0058 -0.1
127.9898 C5H3ClNO+ 5 127.9898 -0.14
133.9557 C4H2Cl2N+ 1 133.9559 -1.05
136.99 C6H2ClN2+ 1 136.9901 -0.67
139.0057 C6H4ClN2+ 4 139.0058 -0.38
145.0164 C5H6ClN2O+ 5 145.0163 0.37
146.0003 C5H5ClNO2+ 6 146.0003 -0.22
149.0395 C4H5F2N3O+ 5 149.0395 0.2
155.0006 C6H4ClN2O+ 6 155.0007 -0.24
157.9559 C6H2Cl2N+ 3 157.9559 -0.01
160.9669 C5H3Cl2N2+ 4 160.9668 0.99
163.9664 C5H4Cl2NO+ 6 163.9664 -0.22
170.9954 C6H4ClN2O2+ 5 170.9956 -1.18
172.9668 C6H3Cl2N2+ 4 172.9668 0.23
173.9508 C6H2Cl2NO+ 3 173.9508 -0.03
173.9746 C6H4Cl2N2+ 5 173.9746 0.2
175.9665 C6H4Cl2NO+ 6 175.9664 0.08
178.0166 C8H5ClN3+ 4 178.0167 -0.23
179.0244 C8H6ClN3+ 3 179.0245 -0.65
180.0324 C8H7ClN3+ 3 180.0323 0.77
186.9824 C7H5Cl2N2+ 6 186.9824 -0.11
188.9619 C6H3Cl2N2O+ 4 188.9617 0.98
190.9772 C6H5Cl2N2O+ 5 190.9773 -0.5
198.9461 C7HCl2N2O+ 1 198.946 0.03
200.9616 C7H3Cl2N2O+ 4 200.9617 -0.22
201.9697 C7H4Cl2N2O+ 7 201.9695 0.94
202.957 C4H7Cl2NO2S+ 5 202.9569 0.61
204.9566 C6H3Cl2N2O2+ 3 204.9566 -0.24
209.9864 C8H2ClFN3O+ 7 209.9865 -0.54
212.0021 C8H4ClFN3O+ 6 212.0021 -0.35
213.9933 C8H6Cl2N3+ 6 213.9933 0.1
215.0011 C6HF2N4O3+ 6 215.0011 -0.25
215.9729 C7H4Cl2N3O+ 6 215.9726 1.23
216.9391 C7H3Cl2N2S+ 5 216.9389 0.92
216.9566 C7H3Cl2N2O2+ 3 216.9566 0.19
217.9683 C7H3Cl2FN3+ 7 217.9683 0.33
218.9524 C7H2Cl2FN2O+ 5 218.9523 0.44
221.0225 C9H6ClN4O+ 2 221.0225 0.02
222.0297 C9H7ClN4O+ 1 222.0303 -2.61
223.0381 C9H8ClN4O+ 2 223.0381 -0.11
226.9647 C8H3Cl2N3O+ 3 226.9648 -0.52
230.9958 C8H7Cl2N3O+ 4 230.9961 -0.95
232.0084 C8H5ClF2N3O+ 6 232.0084 0.03
239.9728 C9H4Cl2N3O+ 5 239.9726 0.78
240.9805 C9H5Cl2N3O+ 4 240.9804 0.55
241.9884 C9H6Cl2N3O+ 5 241.9882 0.56
242.9595 C8H3Cl2N3O2+ 3 242.9597 -0.96
245.9632 C8HClF2N2O3+ 6 245.9638 -2.47
246.971 C8H4Cl2FN3O+ 7 246.971 0.22
252.0204 C7H11ClN3O3S+ 3 252.0204 -0.18
253.0287 C10H7ClFN4O+ 3 253.0287 0.19
256.9992 C9H7Cl2N4O+ 4 256.9991 0.26
258.007 C9H8Cl2N4O+ 3 258.007 0.09
259.0194 C9H6ClF2N4O+ 4 259.0193 0.34
267.9916 C10H6Cl2N4O+ 3 267.9913 1.05
271.0193 C10H6ClF2N4O+ 2 271.0193 0.07
272.0271 C10H7ClF2N4O+ 1 272.0271 0.01
273.0349 C10H8ClF2N4O+ 1 273.0349 -0.22
274.0425 C10H9ClF2N4O+ 1 274.0427 -1.05
274.9892 C6H11Cl2N3O3S+ 3 274.9893 -0.21
279.985 C9H6Cl2F2N3O+ 4 279.9851 -0.07
286.9896 C10H6Cl2FN4O+ 4 286.9897 -0.25
287.9973 C10H7Cl2FN4O+ 3 287.9975 -0.68
289.0299 C10H8ClF2N4O2+ 1 289.0298 0.05
294.9961 C9H7Cl2F2N4O+ 2 294.9959 0.34
302.9845 C10H6Cl2FN4O2+ 2 302.9846 -0.58
303.0458 C11H10ClF2N4O2+ 1 303.0455 0.94
303.9926 C10H7Cl2FN4O2+ 2 303.9925 0.39
305.0068 C10H8ClF2N4OS+ 1 305.007 -0.5
306.9959 C10H7Cl2F2N4O+ 1 306.9959 0
308.0037 C10H8Cl2F2N4O+ 1 308.0038 -0.14
309.0117 C10H9Cl2F2N4O+ 1 309.0116 0.33
318.986 C10H6ClF2N4O2S+ 1 318.9863 -0.74
321.0115 C11H9Cl2F2N4O+ 1 321.0116 -0.18
322.9907 C10H7Cl2F2N4O2+ 2 322.9909 -0.6
325.0061 C10H9Cl2F2N4O2+ 1 325.0065 -1.43
336.9924 C10H11Cl2N4O3S+ 1 336.9923 0.08
340.9841 C10H9Cl2F2N4OS+ 1 340.9837 1.11
352.0205 C11H11ClF2N4O3S+ 1 352.0203 0.69
366.983 C11H10Cl2FN4O3S+ 1 366.9829 0.21
386.9894 C11H11Cl2F2N4O3S+ 1 386.9891 0.78
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
61.9791 73376.5 2
73.0195 141321.1 3
74.0036 2052582.5 56
83.0239 57465.5 1
89.0509 430206 11
92.0306 2711075.2 75
99.0427 117836.9 3
101.0132 99715.9 2
102.0106 135144 3
108.0009 91186.2 2
111.9948 103789.6 2
119.0239 59642.8 1
127.0057 220551.1 6
127.9898 308504.3 8
133.9557 65273 1
136.99 799881.1 22
139.0057 639074.6 17
145.0164 60960.4 1
145.9558 1358985.875 37
146.0003 492266.2 13
149.0395 1745188.5 48
155.0006 6721074.5 186
157.9559 3869742.8 107
160.9669 296958.8 8
163.9664 4288018 118
170.9954 69970 1
172.9668 6153815 170
173.9508 491886.3 13
173.9746 3560242.5 98
175.9665 595805.4 16
178.0166 21178988 587
179.0244 72357 2
180.0324 148971.4 4
182.0111 379119.2813 10
186.9824 16491884 457
188.9619 108686.1 3
190.9772 567958.2 15
198.9461 10233791 283
200.9616 428536.2 11
201.9697 87144.7 2
202.957 99880.5 2
204.9566 72259.8 2
209.9864 186624.8 5
212.0021 343114.2 9
213.9933 8135519 225
215.0011 377504.5 10
215.9729 139863.7 3
216.9391 202536.8 5
216.9566 57264.3 1
217.9683 50995.7 1
218.9524 229592.5 6
221.0225 202901.4 5
222.0297 153877.9 4
223.0381 1202387.2 33
226.9647 198400.6 5
230.9958 97658.5 2
232.0084 2152041.5 59
239.9728 225424.9 6
240.9805 217980.4 6
241.9884 238115.7 6
242.9595 81997.8 2
245.9632 5127624 142
246.971 1211186.2 33
252.0204 87278.1 2
253.0287 85062 2
256.9992 1254261.2 34
258.007 3490802.2 96
259.0194 269875.7 7
267.9916 262949 7
271.0193 6487423.5 179
272.0271 2449032.5 67
273.0349 36020004 999
274.0425 235819.7 6
274.9892 113189.8 3
279.985 16456629 456
286.9896 5493275.5 152
287.9973 956869.8 26
289.0299 1187338.5 32
294.9961 123088.2 3
302.9845 73579.8 2
303.0458 250213.3 6
303.9926 62573.1 1
305.0068 92526.9 2
306.9959 14492029 401
308.0037 7201447.5 199
309.0117 117790 3
318.986 201848.9 5
321.0115 141932.6 3
322.9907 325504.8 9
325.0061 394745.3 10
336.9924 1914872.5 53
340.9841 253761.6 7
352.0205 151694.8 4
366.983 497580.2 13
386.9894 328527.1 9
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