ACCESSION: MSBNK-Eawag-EQ320908
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-004i-9400000000-d2d5e4a16ad97cf04c14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0041 CHF2+ 1 51.0041 0.53
51.0103 C3HN+ 1 51.0104 -0.99
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.17
53.9975 C2NO+ 1 53.9974 0.18
55.0178 C3H3O+ 1 55.0178 -0.02
56.0369 C2H4N2+ 1 56.0369 -0.35
58.0087 C2HFN+ 1 58.0088 -0.58
59.9761 C2HCl+ 1 59.9761 0.01
60.9839 C2H2Cl+ 1 60.984 -0.23
61.0073 C5H+ 2 61.0073 -0.27
61.9792 CHClN+ 1 61.9792 -0.21
62.9632 CClO+ 1 62.9632 -0.61
63.0103 C4HN+ 1 63.0104 -0.48
63.0229 C5H3+ 2 63.0229 -1.06
64.0182 C4H2N+ 1 64.0182 -0.09
65.0022 C4HO+ 1 65.0022 -0.32
65.026 C4H3N+ 1 65.026 0.3
66.01 C4H2O+ 1 66.01 -0.85
66.0212 C3H2N2+ 1 66.0212 -0.3
66.0338 C4H4N+ 1 66.0338 -0.39
66.9746 CHClF+ 1 66.9745 0.41
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0417 C4H5N+ 1 67.0417 -0.01
68.0131 C3H2NO+ 1 68.0131 0
68.0243 C2H2N3+ 1 68.0243 -0.05
70.9682 C3Cl+ 1 70.9683 -0.76
71.9761 C3HCl+ 1 71.9761 -0.4
72.9839 C3H2Cl+ 1 72.984 -0.33
73.9792 C2HClN+ 1 73.9792 -0.31
74.0037 C2HFNO+ 1 74.0037 0.43
75.0103 C5HN+ 2 75.0104 -0.81
76.0181 C5H2N+ 2 76.0182 -1.12
77.0134 C4HN2+ 1 77.0134 -0.97
77.0259 C5H3N+ 2 77.026 -1.18
77.9975 C4NO+ 1 77.9974 0.38
78.0338 C5H4N+ 2 78.0338 -0.58
79.0291 C4H3N2+ 1 79.0291 0.07
81.9371 CCl2+ 1 81.9372 -0.82
82.0287 C4H4NO+ 1 82.0287 -0.25
82.9449 CHCl2+ 1 82.945 -0.75
83.9761 C4HCl+ 1 83.9761 -0.11
84.9839 C4H2Cl+ 1 84.984 -0.28
85.9792 C3HClN+ 1 85.9792 -0.62
86.9632 C3ClO+ 1 86.9632 -0.1
87.0104 C6HN+ 2 87.0104 0.45
87.9949 C3H3ClN+ 1 87.9949 0.3
88.0182 C6H2N+ 2 88.0182 0.16
89.0385 C7H5+ 2 89.0386 -0.52
89.9974 C5NO+ 1 89.9974 -0.22
90.0105 C3H5ClN+ 1 90.0105 0.19
90.0339 C6H4N+ 2 90.0338 0.27
90.0464 C7H6+ 2 90.0464 -0.35
91.0053 C5HNO+ 2 91.0053 0.05
91.0291 C5H3N2+ 1 91.0291 0.06
91.0417 C6H5N+ 2 91.0417 -0.01
92.0131 C5H2NO+ 2 92.0131 -0.33
92.0369 C5H4N2+ 1 92.0369 -0.21
92.0495 C6H6N+ 2 92.0495 0.05
94.0287 C5H4NO+ 2 94.0287 -0.64
95.9761 C5HCl+ 2 95.9761 0.01
96.0444 C5H6NO+ 3 96.0444 0.1
96.984 C5H2Cl+ 2 96.984 0.58
97.9792 C4HClN+ 1 97.9792 0.07
98.987 C4H2ClN+ 1 98.987 0.12
98.9996 C5H4Cl+ 3 98.9996 -0.14
99.9948 C4H3ClN+ 2 99.9949 -0.13
100.0056 C6N2+ 1 100.0056 -0.39
101.0134 C6HN2+ 1 101.0134 0.05
102.0213 C6H2N2+ 1 102.0212 0.4
103.029 C6H3N2+ 1 103.0291 -0.24
105.0447 C6H5N2+ 1 105.0447 0.24
105.9371 C3Cl2+ 1 105.9372 -0.16
106.945 C3HCl2+ 1 106.945 -0.11
107.9402 C2Cl2N+ 1 107.9402 -0.75
108.0444 C6H6NO+ 3 108.0444 -0.09
108.9714 C5ClN+ 1 108.9714 -0.07
109.9792 C5HClN+ 2 109.9792 -0.12
110.987 C5H2ClN+ 2 110.987 0.02
111.9948 C5H3ClN+ 4 111.9949 -0.47
112.99 C4H2ClN2+ 1 112.9901 -0.64
113.9741 C4HClNO+ 2 113.9741 -0.42
116.0494 C8H6N+ 2 116.0495 -0.31
117.0449 C7H5N2+ 2 117.0447 1.24
117.0572 C8H7N+ 3 117.0573 -0.69
118.0399 C6H4N3+ 1 118.04 -0.54
118.0526 C7H6N2+ 1 118.0525 0.26
118.945 C4HCl2+ 1 118.945 0.15
119.024 C6H3N2O+ 2 119.024 -0.08
119.0605 C7H7N2+ 1 119.0604 1.05
119.9526 C4H2Cl2+ 1 119.9528 -1.64
120.9606 C4H3Cl2+ 1 120.9606 -0.02
121.0397 C6H5N2O+ 2 121.0396 0.25
121.9793 C6HClN+ 2 121.9792 0.63
123.9949 C6H3ClN+ 5 123.9949 0.62
125.0028 C6H4ClN+ 4 125.0027 1.37
125.998 C5H3ClN2+ 4 125.9979 0.42
127.0058 C5H4ClN2+ 4 127.0058 0.38
127.9897 C5H3ClNO+ 5 127.9898 -0.37
130.0054 C5H5ClNO+ 5 130.0054 0.02
130.9449 C5HCl2+ 2 130.945 -0.47
136.9901 C6H2ClN2+ 3 136.9901 0.2
139.0057 C6H4ClN2+ 5 139.0058 -0.16
142.0051 CH4ClFN4O+ 4 142.0052 -0.69
145.9558 C5H2Cl2N+ 3 145.9559 -0.21
147.9715 C5H4Cl2N+ 6 147.9715 -0.48
151.0185 C8H6ClN+ 5 151.0183 0.81
154.0166 C6H5ClN3+ 4 154.0167 -0.2
155.0007 C6H4ClN2O+ 6 155.0007 -0.11
157.9559 C6H2Cl2N+ 3 157.9559 0.31
163.9665 C5H4Cl2NO+ 6 163.9664 0.21
172.9669 C6H3Cl2N2+ 4 172.9668 0.87
182.0116 C7H5ClN3O+ 4 182.0116 0.41
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
50.0151 174631.4 5
51.0041 98185 3
51.0103 56490.3 1
52.0182 727278.3 24
53.0022 287461.5 9
53.9975 30741.7 1
55.0178 56077.6 1
56.0369 83995.8 2
58.0087 71192.8 2
59.9761 127058.1 4
60.9839 478135.2 16
61.0073 89152.8 3
61.9792 11308091 382
62.9632 394389.4 13
63.0103 131183.7 4
63.0229 287917.6 9
64.0182 1050549.8 35
65.0022 196806.2 6
65.026 97878.6 3
66.01 52656.9 1
66.0212 63859.9 2
66.0338 495356.2 16
66.9746 81204.5 2
67.0291 357664.1 12
67.0417 52506.8 1
68.0131 130738 4
68.0243 144687.8 4
70.9682 88599.8 2
71.9761 103969.1 3
72.9839 2145002 72
73.9792 216016.7 7
74.0037 447499.9 15
75.0103 29520260 999
76.0181 18679326 632
77.0134 384579.3 13
77.0259 627695.8 21
77.9975 30113.8 1
78.0338 546988.2 18
79.0291 58616.2 1
81.9371 29654.3 1
82.0287 191804 6
82.9449 1815647.4 61
83.9761 2635847.8 89
84.9839 4968975.5 168
85.9792 1544013.8 52
86.9632 90195.1 3
87.0104 110481.8 3
87.9949 206460.5 6
88.0182 323525.2 10
89.0385 284233.2 9
89.9974 298647.8 10
90.0105 200081 6
90.0339 199757 6
90.0464 79163.2 2
91.0053 127757.2 4
91.0291 393459.4 13
91.0417 53221.3 1
92.0131 230083.6 7
92.0369 334337.9 11
92.0495 70521.5 2
94.0287 223382.6 7
95.9761 135281.9 4
96.0444 56090.3 1
96.984 210842.1 7
97.9792 3506218.2 118
98.987 86219 2
98.9996 103161.9 3
99.9948 889635.8 30
100.0056 2015110.6 68
101.0134 4643011.5 157
102.0213 55060.7 1
103.029 1192960.4 40
105.0447 188598.9 6
105.9371 142357.6 4
106.945 961544.8 32
107.9402 89305.4 3
108.0444 54389 1
108.9714 673970.9 22
109.9792 23760496 804
110.987 216178.8 7
111.9948 6680674 226
112.99 263046.1 8
113.9741 81437.2 2
116.0494 50127.5 1
117.0449 53129.4 1
117.0572 167123.5 5
118.0399 157228.6 5
118.0526 47784.1 1
118.945 916714.8 31
119.024 262466.5 8
119.0605 52273.6 1
119.9526 90269.9 3
120.9606 264399.9 8
121.0397 128799.9 4
121.9793 51842.8 1
123.9949 145544.9 4
125.0028 57926.5 1
125.998 97024.1 3
127.0058 166528.6 5
127.9897 1342775.2 45
130.0054 743902.9 25
130.9449 72423 2
136.9901 266526 9
139.0057 1159668.6 39
142.0051 49848.4 1
145.9558 237485.7 8
147.9715 358981.3 12
151.0185 47181.2 1
154.0166 1037204 35
155.0007 72838.7 2
157.9559 67468.2 2
163.9665 56504.9 1
172.9669 77054.5 2
182.0116 73651.5 2
//
