ACCESSION: MSBNK-Eawag-EQ320953
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0a4i-0239000000-d20b937954f74e3f7407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.64
65.0083 CHF2N- 1 65.0083 0.71
71.0052 C2FN2- 1 71.0051 1.27
76.9704 CHO2S- 1 76.9703 1.12
78.9859 CH3O2S- 1 78.9859 0.08
91.0113 C2HF2N2- 1 91.0113 0.24
100.0067 C6N2- 1 100.0067 0.53
106.0349 C3H4F2N2- 1 106.0348 1.01
128.0266 C4H3FN3O- 5 128.0266 0.68
136.9911 C6H2ClN2- 1 136.9912 -0.65
140.0253 C8H2N3- 2 140.0254 -1.08
146.016 C7HFN3- 4 146.016 -0.06
148.0329 C4H4F2N3O- 5 148.0328 0.66
157.957 C6H2Cl2N- 3 157.957 0.14
162.9942 C7H2ClN3- 3 162.9943 -0.7
164.9861 C7H2ClN2O- 3 164.9861 0.04
166.9817 C7HClFN2- 4 166.9818 -0.46
171.9602 C6H2Cl2N2- 3 171.9601 0.74
177.0097 C8H4ClN3- 3 177.0099 -1.26
178.0179 C8H5ClN3- 3 178.0177 0.91
178.9892 C7H2ClN3O- 3 178.9892 0.29
179.9972 C7H3ClN3O- 4 179.997 1.26
182.9522 C7HCl2N2- 2 182.9522 0.13
182.9769 CH9Cl2N2O2S- 5 182.9767 0.83
184.0393 C9H4N4O- 1 184.0391 1.14
189.9815 C8HClN3O- 2 189.9814 0.56
195.0309 C10H3N4O- 1 195.0312 -1.77
196.9554 C7HCl2N3- 2 196.9553 0.45
198.9472 C7HCl2N2O- 1 198.9471 0.49
199.955 C7H2Cl2N2O- 2 199.955 0.37
200.9628 C7H3Cl2N2O- 4 200.9628 -0.01
201.9507 C7HCl2FN2- 4 201.9506 0.35
202.9814 C7H6ClNO2S- 7 202.9813 0.17
203.997 C9H3ClN3O- 3 203.997 -0.26
207.0004 C9H3ClFN3- 5 207.0005 -0.44
208.9798 C2H9Cl2N3O2S- 5 208.9798 0.18
209.9877 C8H2ClFN3O- 5 209.9876 0.28
211.9675 C9H4Cl2NO- 7 211.9675 -0.15
212.963 C8H3Cl2N2O- 6 212.9628 0.93
213.9946 C11HFNO3- 7 213.9946 0.12
215.9738 C4H5Cl2FN3O2- 5 215.9748 -4.92
218.9533 C7H2Cl2FN2O- 5 218.9534 -0.5
219.9613 C7H3Cl2FN2O- 6 219.9612 0.34
221.0237 C9H6ClN4O- 3 221.0236 0.53
224.9505 C8HCl2N3O- 3 224.9502 1.18
225.9582 C8H2Cl2N3O- 3 225.958 0.57
228.9925 C10H2ClN4O- 3 228.9923 0.86
238.9658 C9H3Cl2N3O- 2 238.9659 -0.27
239.9738 C9H4Cl2N3O- 4 239.9737 0.5
240.982 C9H3ClFN2O3- 5 240.9822 -0.5
244.9564 C8H2Cl2FN3O- 5 244.9564 -0.14
255.995 C8H9Cl2FNO3- 4 255.9949 0.27
257.0003 C9H7Cl2N4O- 4 257.0002 0.27
266.9846 C10H5Cl2N4O- 3 266.9846 0
270.0127 C10H5ClF2N4O- 1 270.0125 0.69
271.0204 C10H6ClF2N4O- 1 271.0204 0.08
278.9783 C9H5Cl2F2N3O- 3 278.9783 -0.04
286.9909 C10H6Cl2FN4O- 3 286.9908 0.22
299.0013 C10H8ClN4O3S- 1 299.0011 0.49
301.0315 C11H8ClF2N4O2- 1 301.0309 2.02
304.9818 C10H5Cl2F2N4O- 1 304.9814 1.39
305.9894 C10H6Cl2F2N4O- 1 305.9892 0.75
306.9973 C10H7Cl2F2N4O- 1 306.997 0.92
334.9781 C10H9Cl2N4O3S- 1 334.9778 0.81
364.9688 C11H8Cl2FN4O3S- 1 364.9684 1.27
384.9748 C11H9Cl2F2N4O3S- 1 384.9746 0.42
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
63.9625 2176107 26
65.0083 137313 1
71.0052 223314.2 2
76.9704 4007313.8 49
78.9859 133616.4 1
91.0113 599540.2 7
100.0067 195933.3 2
106.0349 148753.2 1
128.0266 174284.2 2
136.9911 152605.6 1
140.0253 282849.7 3
146.016 157328.4 1
148.0329 1330535.8 16
157.957 127420.3 1
162.9942 230720.9 2
164.9861 270457.5 3
166.9817 1199838.1 14
171.9602 3000970 36
177.0097 365006.7 4
178.0179 177185.6 2
178.9892 303829.6 3
179.9972 210274.6 2
182.9522 134523.1 1
182.9769 121396.9 1
184.0393 230775.8 2
189.9815 1335101 16
195.0309 158952.5 1
196.9554 512583.7 6
198.9472 19258126 237
199.955 6623778.5 81
200.9628 1005825.2 12
201.9507 803008.6 9
202.9814 176479.9 2
203.997 591838.4 7
207.0004 155481.8 1
208.9798 1123393.4 13
209.9877 662462.7 8
211.9675 316023.5 3
212.963 515588.7 6
213.9946 1054383.9 12
215.9738 162066.8 1
218.9533 211031.5 2
219.9613 1048981.6 12
221.0237 1799278.2 22
224.9505 335364.8 4
225.9582 9222448 113
228.9925 116925.4 1
230.9996 1995604.875 24
238.9658 129179.7 1
239.9738 13602559 167
240.982 229947 2
244.9564 3024954 37
255.995 1708779.4 21
257.0003 951321.5 11
266.9846 1421939.4 17
270.0127 1376914 16
271.0204 723866.8 8
278.9783 1571304.8 19
286.9909 597864 7
299.0013 5633704.5 69
301.0315 130547.6 1
304.9818 345865.7 4
305.9894 21373428 263
306.9973 81059096 999
334.9781 5300408.5 65
364.9688 585064.6 7
384.9748 9924309 122
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