ACCESSION: MSBNK-Eawag-EQ320909
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-9100000000-55e44cf6d8101211706a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0041 CHF2+ 1 51.0041 0.73
51.0103 C3HN+ 1 51.0104 -0.6
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.55
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.34
56.0369 C2H4N2+ 1 56.0369 0.01
58.0088 C2HFN+ 1 58.0088 0.8
59.9761 C2HCl+ 1 59.9761 -0.49
60.984 C2H2Cl+ 1 60.984 0.1
61.0073 C5H+ 2 61.0073 -0.27
61.9792 CHClN+ 1 61.9792 -0.05
62.9632 CClO+ 1 62.9632 -0.14
63.0103 C4HN+ 1 63.0104 -0.48
63.0229 C5H3+ 2 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
65.0022 C4HO+ 1 65.0022 -0.02
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 2 65.0386 -0.25
66.01 C4H2O+ 1 66.01 0.06
66.0212 C3H2N2+ 1 66.0212 0.01
66.0338 C4H4N+ 1 66.0338 0.22
66.9745 CHClF+ 1 66.9745 0.11
67.0291 C3H3N2+ 1 67.0291 -0.07
68.013 C3H2NO+ 1 68.0131 -0.88
68.0243 C2H2N3+ 1 68.0243 -0.64
70.9683 C3Cl+ 1 70.9683 0.08
71.9761 C3HCl+ 1 71.9761 0.15
72.9839 C3H2Cl+ 1 72.984 -0.19
73.9792 C2HClN+ 1 73.9792 -0.18
74.0038 C2HFNO+ 1 74.0037 1.91
74.015 C6H2+ 2 74.0151 -0.83
75.0103 C5HN+ 2 75.0104 -0.67
76.0181 C5H2N+ 2 76.0182 -1.12
77.0133 C4HN2+ 1 77.0134 -1.1
77.0259 C5H3N+ 2 77.026 -1.05
77.9973 C4NO+ 1 77.9974 -1.54
78.0338 C5H4N+ 2 78.0338 -0.58
81.9371 CCl2+ 1 81.9372 -0.2
82.0287 C4H4NO+ 1 82.0287 -0.61
82.9449 CHCl2+ 1 82.945 -0.62
83.9761 C4HCl+ 1 83.9761 0.01
84.9839 C4H2Cl+ 1 84.984 -0.17
85.9792 C3HClN+ 1 85.9792 -0.5
86.9632 C3ClO+ 1 86.9632 -0.22
87.0103 C6HN+ 2 87.0104 -0.24
87.9949 C3H3ClN+ 1 87.9949 0.3
88.0182 C6H2N+ 2 88.0182 -0.06
89.0385 C7H5+ 2 89.0386 -0.41
89.9975 C5NO+ 1 89.9974 0.22
90.0105 C3H5ClN+ 1 90.0105 0.19
90.0338 C6H4N+ 2 90.0338 0.05
90.0464 C7H6+ 2 90.0464 0.09
91.0053 C5HNO+ 2 91.0053 0.27
91.0291 C5H3N2+ 1 91.0291 -0.16
91.0417 C6H5N+ 2 91.0417 0.98
92.0369 C5H4N2+ 1 92.0369 -0.54
94.0288 C5H4NO+ 3 94.0287 0.42
95.9761 C5HCl+ 2 95.9761 -0.62
96.984 C5H2Cl+ 2 96.984 0.27
97.9792 C4HClN+ 1 97.9792 0.07
98.987 C4H2ClN+ 1 98.987 -0.08
98.9996 C5H4Cl+ 3 98.9996 0.16
99.9949 C4H3ClN+ 2 99.9949 0.07
100.0056 C6N2+ 1 100.0056 -0.39
101.0134 C6HN2+ 1 101.0134 0.05
103.0291 C6H3N2+ 1 103.0291 -0.14
105.0447 C6H5N2+ 1 105.0447 0.05
105.9372 C3Cl2+ 1 105.9372 0.31
106.945 C3HCl2+ 1 106.945 -0.11
107.9402 C2Cl2N+ 1 107.9402 -0.38
108.9714 C5ClN+ 1 108.9714 0.48
109.9792 C5HClN+ 2 109.9792 0.06
110.9871 C5H2ClN+ 2 110.987 0.29
111.9948 C5H3ClN+ 4 111.9949 -0.3
112.99 C4H2ClN2+ 1 112.9901 -0.55
118.945 C4HCl2+ 1 118.945 0.32
119.024 C6H3N2O+ 2 119.024 0.18
127.9897 C5H3ClNO+ 5 127.9898 -0.22
130.0054 C5H5ClNO+ 5 130.0054 0.02
139.0057 C6H4ClN2+ 5 139.0058 -0.16
147.9716 C5H4Cl2N+ 6 147.9715 0.26
154.0165 C6H5ClN3+ 2 154.0167 -0.79
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
50.0151 280570.7 7
51.0041 143304.8 3
51.0103 108490.6 2
52.0182 1165517.2 32
53.0022 297820.1 8
53.9975 108649.3 2
55.0179 76717.2 2
56.0369 60344.5 1
58.0088 43813.1 1
59.9761 316781.3 8
60.984 672626.1 18
61.0073 284113 7
61.9792 10123458 278
62.9632 494225.7 13
63.0103 398629.7 10
63.0229 400825.9 11
64.0182 1275028 35
65.0022 586561.2 16
65.026 186349.5 5
65.0386 55495.8 1
66.01 160172 4
66.0212 96888.6 2
66.0338 273596.1 7
66.9745 70880.3 1
67.0291 269362.3 7
68.013 83685.1 2
68.0243 173120.8 4
70.9683 266970.1 7
71.9761 200022.3 5
72.9839 1925906 52
73.9792 229553.2 6
74.0038 174444 4
74.015 87945.7 2
75.0103 36335636 999
76.0181 18093036 497
77.0133 407751 11
77.0259 658586.6 18
77.9973 114381.7 3
78.0338 434608.6 11
81.9371 105508.4 2
82.0287 99498.9 2
82.9449 1266141.9 34
83.9761 3758559.2 103
84.9839 3988643.2 109
85.9792 1655152.8 45
86.9632 79027.3 2
87.0103 161378.1 4
87.9949 116612.4 3
88.0182 371276.3 10
89.0385 324974.7 8
89.9975 608093.9 16
90.0105 58742.7 1
90.0338 78873.1 2
90.0464 46530 1
91.0053 302436.9 8
91.0291 168111.3 4
91.0417 51666.9 1
92.0369 250779.1 6
94.0288 115621.4 3
95.9761 122418.7 3
96.984 182649.1 5
97.9792 2228084.2 61
98.987 49973.9 1
98.9996 61600.6 1
99.9949 381529 10
100.0056 2219818.2 61
101.0134 2160483 59
103.0291 284552.3 7
105.0447 77286.7 2
105.9372 151989.2 4
106.945 616666.1 16
107.9402 87494.4 2
108.9714 735316.4 20
109.9792 8383104 230
110.9871 60178.2 1
111.9948 1820106.2 50
112.99 46505.5 1
118.945 333411.1 9
119.024 91031.1 2
127.9897 304020.8 8
130.0054 205846.2 5
139.0057 130066.1 3
147.9716 46714.9 1
154.0165 56990.9 1
//
