ACCESSION: MSBNK-Eawag-EQ320956
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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: splash10-0f92-3900000000-03514172b0ed695cef58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.45
63.9625 O2S- 1 63.9624 0.8
65.0146 C3HN2- 1 65.0145 0.9
65.9986 C3NO- 1 65.9985 0.65
70.9462 Cl2H- 1 70.9461 1.42
71.0052 C2FN2- 1 71.0051 1.55
74.0037 C5N- 1 74.0036 1.45
76.9704 CHO2S- 1 76.9703 1.12
78.986 CH3O2S- 1 78.9859 0.33
80.0143 C4H2NO- 1 80.0142 0.91
82.0411 C3H4N3- 1 82.0411 0.6
87 C2FN2O- 1 87 -0.05
88.0067 C5N2- 1 88.0067 0.61
88.0193 C6H2N- 2 88.0193 0.08
89.0146 C5HN2- 1 89.0145 1.33
89.9986 C5NO- 2 89.9985 0.59
90.035 C6H4N- 2 90.0349 0.41
91.0113 C2HF2N2- 1 91.0113 -0.31
98.0037 C7N- 1 98.0036 1.2
100.0067 C6N2- 1 100.0067 0.13
101.0145 C6HN2- 1 101.0145 0.08
108.0203 C4H2N3O- 2 108.0203 -0.33
112.0068 C7N2- 1 112.0067 0.57
113.0146 C7HN2- 1 113.0145 0.69
114.0099 C6N3- 1 114.0098 0.96
114.0223 C7H2N2- 1 114.0223 -0.58
115.0177 C6HN3- 1 115.0176 0.73
115.0302 C7H3N2- 1 115.0302 0.16
116.0255 C6H2N3- 1 116.0254 0.68
117.046 C7H5N2- 1 117.0458 1.52
119.0052 ClH8N2OS- 4 119.0051 0.55
121.9804 C6HClN- 2 121.9803 0.98
123.9961 C6H3ClN- 5 123.996 0.96
124.0068 C8N2- 2 124.0067 0.59
126.0098 C7N3- 1 126.0098 0.31
127.9911 F2N3O3- 5 127.9913 -1.49
128.0266 C4H3FN3O- 5 128.0266 0.44
131.0052 CH8ClN2OS- 4 131.0051 0.34
134.9756 C6ClN2- 2 134.9755 0.52
139.0175 C8HN3- 1 139.0176 -0.33
140.0255 C8H2N3- 2 140.0254 0.57
142.041 C8H4N3- 1 142.0411 -0.64
145.0081 C7FN3- 3 145.0082 -0.51
146.0159 C7HFN3- 3 146.016 -0.47
146.9755 C7ClN2- 2 146.9755 0.01
147.9958 C3H2ClFN4- 5 147.9958 0.13
148.0328 C4H4F2N3O- 5 148.0328 0.26
148.9914 C7H2ClN2- 3 148.9912 1.08
151.0069 C7H4ClN2- 5 151.0068 0.27
152.0147 C7H5ClN2- 5 152.0147 0.1
153.0226 C7H6ClN2- 4 153.0225 0.72
155.0364 C8H3N4- 2 155.0363 0.58
157.9571 C6H2Cl2N- 3 157.957 0.52
160.9787 C7ClN3- 2 160.9786 0.48
161.9866 C7HClN3- 2 161.9864 1
162.9704 C7ClN2O- 2 162.9705 -0.64
163.9782 C7HClN2O- 2 163.9783 -0.3
164.9861 C7H2ClN2O- 3 164.9861 -0.15
165.0207 C9HN4- 2 165.0207 0.31
166.9818 CH9Cl2N2OS- 4 166.9818 0.16
168.0204 C9H2N3O- 2 168.0203 0.15
171.9603 C6H2Cl2N2- 3 171.9601 1.27
173.9863 C8HClN3- 3 173.9864 -0.91
175.0186 C8H2FN3O- 4 175.0187 -0.62
176.0022 C8H3ClN3- 4 176.0021 0.46
176.9861 C8H2ClN2O- 4 176.9861 -0.02
177.9814 C7HClN3O- 2 177.9814 0.43
178.0176 C8H5ClN3- 3 178.0177 -1.06
179.9427 C5HCl2FNO- 3 179.9425 1.11
179.9972 C7H3ClN3O- 4 179.997 0.76
182.9521 C7HCl2N2- 2 182.9522 -0.69
185.0261 C9H2FN4- 4 185.0269 -4.53
185.9513 C2HCl2FN4O- 3 185.9517 -2.33
189.9815 C8HClN3O- 2 189.9814 0.62
196.9555 C7HCl2N3- 3 196.9553 0.96
198.9472 C7HCl2N2O- 1 198.9471 0.39
199.9546 C7H2Cl2N2O- 1 199.955 -1.73
200.963 C7H3Cl2N2O- 5 200.9628 0.89
202.9814 C7H6ClNO2S- 7 202.9813 0.61
225.9583 C8H2Cl2N3O- 4 225.958 1.37
231.0001 C8H8ClN2O2S- 7 231 0.17
239.9739 C9H4Cl2N3O- 5 239.9737 1
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0036 268460.6 43
63.9625 1208670 194
65.0146 147953.7 23
65.9986 94731.5 15
70.9462 886153.2 142
71.0052 997183 160
74.0037 508952.6 81
76.9704 1183007.5 189
78.986 407496.1 65
80.0143 395661.1 63
82.0411 782492.6 125
87 545678.1 87
88.0067 287376.8 46
88.0193 383187.8 61
89.0146 206126.9 33
89.9986 159412 25
90.035 49760 7
91.0113 98764.5 15
98.0037 56876.7 9
100.0067 1435592.1 230
101.0145 960587.1 154
108.0203 58174.2 9
112.0068 303836.1 48
113.0146 122744.9 19
114.0099 128041.8 20
114.0223 26940.3 4
115.0177 42984.5 6
115.0302 34554.5 5
116.0255 48173.2 7
117.046 314802.9 50
119.0052 99488.7 15
121.9804 26930.2 4
123.9961 201564.5 32
124.0068 25264.4 4
126.0098 1561885.9 250
127.9911 56635.8 9
128.0266 1017425.9 163
131.0052 133392.3 21
134.9756 600199.9 96
139.0175 31919.2 5
140.0255 594545.2 95
142.041 153526.8 24
145.0081 36638.5 5
146.0159 58366.1 9
146.9755 100063.8 16
147.9958 43168.8 6
148.0328 91705.4 14
148.9914 175148.6 28
151.0069 517456.2 83
152.0147 500157.7 80
153.0226 1207825.8 193
155.0364 39173.6 6
157.9571 109493.7 17
160.9787 44521.4 7
161.9866 389043.4 62
162.9704 28094.5 4
163.9782 148728.7 23
164.9861 500301.3 80
165.0207 117158 18
166.9818 742136.2 119
168.0204 138318 22
171.9603 229201 36
173.9863 41141.5 6
175.0186 34842.2 5
176.0022 314785.5 50
176.9861 57802.8 9
177.9814 137225.1 22
178.0176 100474.5 16
179.9427 36655.5 5
179.9972 208815.6 33
182.9521 252789.9 40
185.0261 26191.1 4
185.9513 29746 4
189.9815 1100932.2 176
196.9555 121251.3 19
198.9472 6223030 999
199.9546 45622.7 7
200.963 331796.3 53
202.9814 53085.3 8
203.9974 202676.0938 32
212.9625 170731.3906 27
225.9583 388304.6 62
231.0001 107784 17
239.9739 205346.8 32
//
