ACCESSION: MSBNK-Eawag-EQ320954
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.9745
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746
MS$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: splash10-0002-1950000000-a411134ee1352c2a5097
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
63.9625 O2S- 1 63.9624 0.8
65.0084 CHF2N- 1 65.0083 2.55
65.0146 C3HN2- 1 65.0145 1.21
65.9986 C3NO- 1 65.9985 0.5
70.9462 Cl2H- 1 70.9461 2.27
71.0052 C2FN2- 1 71.0051 1.27
74.0039 C5N- 1 74.0036 3.48
76.9704 CHO2S- 1 76.9703 1.25
78.986 CH3O2S- 1 78.9859 0.96
80.0144 C4H2NO- 2 80.0142 2.91
82.0411 C3H4N3- 1 82.0411 0.36
87.0001 C2FN2O- 1 87 0.52
88.0068 C5N2- 1 88.0067 1.29
89.9987 C5NO- 2 89.9985 2.03
91.0114 C2HF2N2- 1 91.0113 0.46
100.0067 C6N2- 1 100.0067 0.53
101.0145 C6HN2- 1 101.0145 0.08
105.0269 C3H3F2N2- 2 105.027 -0.27
106.0349 C3H4F2N2- 1 106.0348 1.1
112.007 C7N2- 2 112.0067 2.71
114.0099 C6N3- 2 114.0098 1.49
114.0225 C7H2N2- 2 114.0223 1.52
115.0178 C6HN3- 2 115.0176 1.52
120.0092 C6H2NO2- 3 120.0091 1.15
121.9804 C6HClN- 2 121.9803 0.82
123.9962 C6H3ClN- 4 123.996 1.77
126.0098 C7N3- 1 126.0098 0.31
128.0266 C4H3FN3O- 4 128.0266 0.36
136.9914 C6H2ClN2- 3 136.9912 1.46
139.0178 C8HN3- 2 139.0176 1.33
140.0256 C8H2N3- 2 140.0254 1.42
142.0412 C8H4N3- 1 142.0411 0.77
146.0162 CH9ClN3OS- 4 146.016 1.07
146.9757 C7ClN2- 2 146.9755 1.09
148.0329 C9H5FO- 5 148.033 -0.28
148.9912 C7H2ClN2- 3 148.9912 -0.06
153.0226 C7H6ClN2- 4 153.0225 0.85
156.0447 C8H4N4- 3 156.0441 3.75
157.9572 C6H2Cl2N- 3 157.957 1.22
161.9866 C7HClN3- 2 161.9864 0.81
162.9943 C7H2ClN3- 3 162.9943 0.29
164.9861 C7H2ClN2O- 3 164.9861 -0.15
165.0206 C9HN4- 3 165.0207 -0.24
166.9818 C7HClFN2- 4 166.9818 0.01
168.0206 C9H2N3O- 2 168.0203 1.75
168.9977 C7H3ClFN2- 6 168.9974 1.91
171.024 C9H2FN3- 3 171.0238 0.91
171.9602 C6H2Cl2N2- 3 171.9601 0.8
173.9868 C8HClN3- 3 173.9864 2.08
174.011 C2H9ClN3O2S- 5 174.0109 0.47
174.0307 C8H4N3O2- 2 174.0309 -1.38
175.0188 C8H2FN3O- 4 175.0187 0.52
176.0021 C8H3ClN3- 4 176.0021 0.24
176.9863 C8H2ClN2O- 4 176.9861 0.99
177.0102 C8H4ClN3- 3 177.0099 1.39
177.9816 C7HClN3O- 2 177.9814 1.11
178.0179 C8H5ClN3- 3 178.0177 0.63
178.9893 C7H2ClN3O- 3 178.9892 0.57
179.9427 C5HCl2FNO- 3 179.9425 1.05
179.9972 C7H3ClN3O- 4 179.997 0.82
180.985 CH9Cl2N3OS- 4 180.9849 0.68
181.993 C7H2ClFN3- 5 181.9927 1.72
182.9521 C7HCl2N2- 2 182.9522 -0.86
184.0393 C9H4N4O- 2 184.0391 1.25
185.0275 C9H2FN4- 5 185.0269 3.04
185.9517 C2HCl2FN4O- 3 185.9517 -0.18
189.9815 C8HClN3O- 2 189.9814 0.62
190.9897 C5H5Cl2N4- 5 190.9897 0.08
192.9813 C5H5Cl2N3O- 3 192.9815 -0.86
195.0315 C10H3N4O- 2 195.0312 1.26
195.9602 C8H2Cl2N2- 4 195.9601 0.76
196.9554 C7HCl2N3- 2 196.9553 0.3
198.9473 C7HCl2N2O- 2 198.9471 0.95
199.955 C7H2Cl2N2O- 2 199.955 0.42
200.9629 C7H3Cl2N2O- 4 200.9628 0.34
201.9507 C7HCl2FN2- 3 201.9506 0.49
202.9898 C9FN2O3- 6 202.9898 -0.12
203.9971 C9H3ClN3O- 3 203.997 0.23
207.0007 C9H3ClFN3- 5 207.0005 1.1
208.9798 C2H9Cl2N3O2S- 5 208.9798 0.18
209.9878 C8H2ClFN3O- 6 209.9876 0.85
211.9677 C9H4Cl2NO- 9 211.9675 0.6
212.9629 C8H3Cl2N2O- 6 212.9628 0.56
213.9947 C11HFNO3- 7 213.9946 0.26
215.9748 C4H5Cl2FN3O2- 5 215.9748 0.03
218.9534 C7H2Cl2FN2O- 4 218.9534 0.18
219.9612 C7H3Cl2FN2O- 5 219.9612 0.11
220.0161 C9H5ClN4O- 4 220.0157 1.42
221.0237 C9H6ClN4O- 3 221.0236 0.44
224.9503 C8HCl2N3O- 2 224.9502 0.46
225.9582 C8H2Cl2N3O- 3 225.958 0.71
228.9924 C10H2ClN4O- 3 228.9923 0.69
231 C8H8ClN2O2S- 5 231 -0.3
239.9738 C9H4Cl2N3O- 4 239.9737 0.5
240.9819 C9H3ClFN2O3- 5 240.9822 -1.08
244.9564 C8H2Cl2FN3O- 5 244.9564 -0.14
251.0136 C10H5ClFN4O- 2 251.0141 -2.07
255.9951 C8H9Cl2FNO3- 3 255.9949 0.74
257.0004 C9H7Cl2N4O- 4 257.0002 0.62
266.9846 C10H5Cl2N4O- 3 266.9846 0.23
270.0124 C10H5ClF2N4O- 1 270.0125 -0.53
271.0203 C10H6ClF2N4O- 1 271.0204 -0.14
278.9784 C9H5Cl2F2N3O- 3 278.9783 0.28
286.9908 C10H6Cl2FN4O- 3 286.9908 -0.1
299.0011 C10H8ClN4O3S- 1 299.0011 0.09
304.9819 C10H5Cl2F2N4O- 1 304.9814 1.72
305.9892 C10H6Cl2F2N4O- 1 305.9892 -0.04
306.9972 C10H7Cl2F2N4O- 1 306.997 0.63
334.9782 C10H9Cl2N4O3S- 1 334.9778 1.25
384.9756 C11H9Cl2F2N4O3S- 1 384.9746 2.55
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
50.0036 67156.2 2
63.9625 1348428.8 45
65.0084 118940.4 4
65.0146 92126.1 3
65.9986 34006.3 1
70.9462 232008.6 7
71.0052 872981.2 29
74.0039 125146.9 4
76.9704 2859059.8 97
78.986 299427 10
80.0144 48146.5 1
82.0411 437176 14
87.0001 279981 9
88.0068 65573.9 2
89.9987 41392.4 1
91.0114 919643.5 31
100.0067 1171673.1 39
101.0145 564781.8 19
105.0269 129651.3 4
106.0349 38848.8 1
112.007 40560.6 1
114.0099 49723 1
114.0225 61997.8 2
115.0178 41605.3 1
120.0092 35498 1
121.9804 43216 1
123.9962 31072.1 1
126.0098 737414 25
128.0266 1262821 42
136.9914 154126.7 5
139.0178 151757.7 5
140.0256 634679 21
142.0412 58481 1
146.0162 610530.8 20
146.9757 50337.4 1
148.0329 1960818.4 66
148.9912 227220.4 7
153.0226 741739.1 25
156.0447 116384.5 3
157.9572 215272.9 7
161.9866 307663.8 10
162.9943 152182.4 5
163.9786 335340.75 11
164.9861 737637.9 25
165.0206 196859.8 6
166.9818 1664688 56
168.0206 181390.1 6
168.9977 31124.9 1
171.024 176340.7 5
171.9602 3475354.8 118
173.9868 30541 1
174.011 361105.2 12
174.0307 133664.8 4
175.0188 171491.1 5
176.0021 307184 10
176.9863 139106.9 4
177.0102 376696.9 12
177.9816 151514.4 5
178.0179 702222.8 23
178.9893 214852 7
179.9427 224986.1 7
179.9972 626021.2 21
180.985 279450.4 9
181.993 56917.6 1
182.9521 443413.3 15
184.0393 436787.9 14
185.0275 35847.3 1
185.9517 51571.9 1
189.9815 3667666.5 124
190.9897 66233.1 2
192.9813 34658.3 1
195.0315 43878.6 1
195.9602 57484.7 1
196.9554 572264 19
198.9473 29381462 999
199.955 6023369.5 204
200.9629 1855269.6 63
201.9507 185059.2 6
202.9816 345038 11
202.9898 48546.9 1
203.9971 1005964.9 34
207.0007 116258.2 3
208.9798 623137.4 21
209.9878 436595.9 14
211.9677 262510.5 8
212.9629 1354176.9 46
213.9947 662344.8 22
215.9748 145437.6 4
218.9534 268862.8 9
219.9612 61429.2 2
220.0161 150998 5
221.0237 2053674 69
224.9503 232231.7 7
225.9582 8526011 289
228.9924 68195.9 2
231 4235462 144
239.9738 7849577 266
240.9819 66537.5 2
244.9564 441281.2 15
251.0136 37278.5 1
255.9951 712263.4 24
257.0004 245435.8 8
266.9846 343214.1 11
270.0124 432191.6 14
271.0203 313435 10
278.9784 336673 11
286.9908 170786.9 5
299.0011 986543.1 33
304.9819 349616.3 11
305.9892 756907.4 25
306.9972 5317647 180
334.9782 152334.1 5
384.9756 30704.8 1
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