ACCESSION: MSBNK-Eawag-EQ320955
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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: splash10-0002-1910000000-a1624ef5aeacc3fe3324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.85
63.9625 O2S- 1 63.9624 0.8
65.0146 C3HN2- 1 65.0145 1.05
65.9986 C3NO- 1 65.9985 0.35
70.9462 Cl2H- 1 70.9461 1.56
71.0052 C2FN2- 1 71.0051 1.55
74.0037 C5N- 1 74.0036 0.64
76.9704 CHO2S- 1 76.9703 1.25
78.986 CH3O2S- 1 78.9859 0.84
79.9575 O3S- 1 79.9574 1.71
80.0142 C4H2NO- 1 80.0142 0.53
82.0411 C3H4N3- 1 82.0411 0.48
87 C2FN2O- 1 87 0.06
87.0114 C6HN- 2 87.0114 -0.89
88.0068 C5N2- 1 88.0067 1.06
88.0193 C6H2N- 2 88.0193 0.31
89.0148 C5HN2- 1 89.0145 2.79
89.9986 C5NO- 2 89.9985 0.7
90.01 C4N3- 1 90.0098 2.22
91.0112 C2HF2N2- 1 91.0113 -0.97
98.0037 C7N- 1 98.0036 0.38
100.0067 C6N2- 1 100.0067 0.43
101.0145 C6HN2- 1 101.0145 -0.02
108.0203 C4H2N3O- 2 108.0203 -0.05
112.0069 C7N2- 2 112.0067 1.64
113.0147 C7HN2- 2 113.0145 1.22
114.0099 C6N3- 1 114.0098 0.7
114.0224 C7H2N2- 1 114.0223 0.38
115.0178 C6HN3- 2 115.0176 1.6
116.0255 C6H2N3- 1 116.0254 0.68
117.046 C7H5N2- 1 117.0458 1.18
119.0052 ClH8N2OS- 3 119.0051 0.29
121.9805 C6HClN- 2 121.9803 1.47
123.9959 C6H3ClN- 4 123.996 -0.16
124.0066 C8N2- 2 124.0067 -0.78
126.0099 C7N3- 2 126.0098 0.71
127.9911 F2N3O3- 5 127.9913 -1.73
128.0266 C4H3FN3O- 5 128.0266 0.44
134.9756 C6ClN2- 2 134.9755 0.6
136.9912 C6H2ClN2- 2 136.9912 -0.07
139.0176 C8HN3- 1 139.0176 -0.04
140.0255 C8H2N3- 2 140.0254 0.85
142.0411 C8H4N3- 1 142.0411 0.21
145.0081 C7FN3- 3 145.0082 -0.3
146.0162 CH9ClN3OS- 4 146.016 0.79
146.9757 C7ClN2- 2 146.9755 0.82
148.0329 C9H5FO- 5 148.033 -0.28
148.9913 C7H2ClN2- 3 148.9912 0.34
151.0068 C7H4ClN2- 5 151.0068 -0.46
152.0147 C7H5ClN2- 5 152.0147 0.3
153.0227 C7H6ClN2- 4 153.0225 1.05
155.0363 C8H3N4- 2 155.0363 -0.06
156.0444 C8H4N4- 1 156.0441 1.51
157.957 C6H2Cl2N- 3 157.957 0.27
160.9787 C7ClN3- 2 160.9786 0.54
161.9866 C7HClN3- 2 161.9864 1
162.9704 C7ClN2O- 2 162.9705 -0.64
163.9784 C7HClN2O- 2 163.9783 0.74
164.9861 C7H2ClN2O- 3 164.9861 -0.08
165.0209 C9HN4- 2 165.0207 1.34
166.9819 CH9Cl2N2OS- 4 166.9818 0.22
168.0206 C9H2N3O- 2 168.0203 1.75
168.9976 C7H3ClFN2- 5 168.9974 1.08
171.024 C9H2FN3- 3 171.0238 0.91
171.9602 C6H2Cl2N2- 3 171.9601 0.8
173.9861 C8HClN3- 3 173.9864 -1.89
174.011 C2H9ClN3O2S- 5 174.0109 0.47
174.031 C8H4N3O2- 2 174.0309 0.4
176.0022 C8H3ClN3- 4 176.0021 0.29
177.0101 C8H4ClN3- 3 177.0099 1.05
177.9815 C7HClN3O- 2 177.9814 0.6
178.0179 C8H5ClN3- 3 178.0177 0.74
178.9894 C7H2ClN3O- 4 178.9892 1.41
179.9426 C5HCl2FNO- 3 179.9425 0.44
179.9972 C7H3ClN3O- 4 179.997 0.98
180.9852 CH9Cl2N3OS- 5 180.9849 1.56
182.9522 C7HCl2N2- 2 182.9522 -0.15
182.9769 CH9Cl2N2O2S- 5 182.9767 0.83
184.0394 C9H4N4O- 2 184.0391 2.07
185.0266 C9H2FN4- 4 185.0269 -1.56
188.9739 C5H3Cl2N4- 3 188.974 -0.5
189.9815 C8HClN3O- 2 189.9814 0.62
196.9553 C7HCl2N3- 2 196.9553 0.05
198.9473 C7HCl2N2O- 2 198.9471 0.9
199.9551 C7H2Cl2N2O- 3 199.955 0.72
200.963 C7H3Cl2N2O- 5 200.9628 0.89
202.9813 C7H6ClNO2S- 7 202.9813 -0.03
203.9969 C9H3ClN3O- 3 203.997 -0.41
208.9798 C2H9Cl2N3O2S- 5 208.9798 0.09
209.9877 C8H2ClFN3O- 6 209.9876 0.66
212.9629 C8H3Cl2N2O- 6 212.9628 0.41
215.9759 C4H5Cl2FN3O2- 7 215.9748 4.85
221.0239 C9H6ClN4O- 4 221.0236 1.35
225.9582 C8H2Cl2N3O- 3 225.958 0.84
228.9912 C10H2ClN4O- 2 228.9923 -4.46
231 C8H8ClN2O2S- 5 231 -0.43
238.9656 C9H3Cl2N3O- 2 238.9659 -1.11
239.9737 C9H4Cl2N3O- 4 239.9737 0.16
255.9951 C9H7ClN3O2S- 3 255.9953 -0.58
306.9971 C10H7Cl2F2N4O- 1 306.997 0.31
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.0036 200579.4 10
63.9625 1277160.6 66
65.0146 58254.1 3
65.9986 107619.6 5
70.9462 886893.5 46
71.0052 1467701.5 76
74.0037 280879.8 14
76.9704 2051093.8 107
78.986 370014.3 19
79.9575 38254.7 1
80.0142 208273.2 10
82.0411 780817.3 40
87 547921.2 28
87.0114 32170 1
88.0068 196012 10
88.0193 130253.8 6
89.0148 105254.3 5
89.9986 171494.5 8
90.01 40309.9 2
91.0112 358162.8 18
98.0037 37338.1 1
100.0067 1636612.1 85
101.0145 959157.9 50
108.0203 109862.6 5
112.0069 161908.6 8
113.0147 52373 2
114.0099 108064.3 5
114.0224 29787.9 1
115.0178 127802.8 6
116.0255 38527.6 2
117.046 57237.8 2
119.0052 112236.7 5
121.9805 62034 3
123.9959 231997.8 12
124.0066 37099 1
126.0099 1796880.8 93
127.9911 153541.2 8
128.0266 1927269.9 100
134.9756 559988.4 29
136.9912 128510.9 6
139.0176 123935.3 6
140.0255 851393 44
142.0411 151132.9 7
145.0081 99668.1 5
146.0162 224902.4 11
146.9757 103772.2 5
148.0329 707719.4 36
148.9913 249691.1 13
151.0068 148459.8 7
152.0147 671509.9 35
153.0227 1964577 102
155.0363 31554.9 1
156.0444 45567.6 2
157.957 134415.5 7
160.9787 102498.3 5
161.9866 487498.6 25
162.9704 61841.1 3
163.9784 396645.9 20
164.9861 884801.1 46
165.0209 246507.6 12
166.9819 1322409.1 69
168.0206 233079.9 12
168.9976 27182.9 1
171.024 138477.8 7
171.9602 1378082.4 72
173.9861 63094.4 3
174.011 152395 7
174.031 106685.2 5
176.0022 446364.9 23
177.0101 199080.5 10
177.9815 229546.2 11
178.0179 494525.3 25
178.9894 38915.1 2
179.9426 111410.6 5
179.9972 515707.9 26
180.9852 147583.2 7
182.9522 377106.6 19
182.9769 145669.9 7
184.0394 61717.4 3
185.0266 41543.2 2
188.9739 39512 2
189.9815 3213418.2 167
196.9553 350111 18
198.9473 19117994 999
199.9551 1076619 56
200.963 1141696.4 59
202.9813 351754.7 18
203.9969 608980.5 31
208.9798 135676.7 7
209.9877 49895.4 2
212.9629 748290.4 39
215.9759 119527.6 6
221.0239 334833.7 17
225.9582 2499810.2 130
228.9912 25455 1
231 1387708.6 72
238.9656 33401.2 1
239.9737 1706297.4 89
255.9951 49412.4 2
306.9971 64765 3
//
