ACCESSION: MSBNK-Eawag-EQ320957
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0ir0-9500000000-569f8543449a50b1fe9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.25
  63.9625 O2S- 1 63.9624 0.64
  65.0145 C3HN2- 1 65.0145 0.28
  65.9985 C3NO- 1 65.9985 -0.72
  66.0096 C2N3- 1 66.0098 -2.13
  70.9462 Cl2H- 1 70.9461 1.42
  71.0052 C2FN2- 1 71.0051 1.55
  74.0037 C5N- 1 74.0036 1.72
  76.9704 CHO2S- 1 76.9703 1.38
  78.986 CH3O2S- 1 78.9859 0.46
  80.0142 C4H2NO- 1 80.0142 -0.22
  82.0411 C3H4N3- 1 82.0411 0.24
  86.0036 C6N- 1 86.0036 -0.61
  86.9999 C2FN2O- 1 87 -1.66
  87.0115 C6HN- 2 87.0114 0.14
  88.0067 C5N2- 1 88.0067 0.38
  88.0193 C6H2N- 2 88.0193 0.54
  89.0146 C5HN2- 1 89.0145 0.54
  89.9986 C5NO- 2 89.9985 0.48
  90.035 C6H4N- 2 90.0349 0.64
  98.0035 C7N- 1 98.0036 -1.25
  100.0067 C6N2- 1 100.0067 0.13
  101.0145 C6HN2- 1 101.0145 -0.31
  112.0068 C7N2- 1 112.0067 0.74
  113.0147 C7HN2- 2 113.0145 1.22
  114.0098 C6N3- 1 114.0098 -0.01
  115.0303 C7H3N2- 2 115.0302 1.38
  116.0255 C6H2N3- 1 116.0254 0.43
  117.0459 C7H5N2- 1 117.0458 0.92
  119.0054 ClH8N2OS- 3 119.0051 2.14
  126.0097 C7N3- 1 126.0098 -0.8
  131.0051 CH8ClN2OS- 3 131.0051 -0.04
  134.9756 C6ClN2- 2 134.9755 0.3
  140.0255 C8H2N3- 2 140.0254 0.64
  146.9754 C7ClN2- 1 146.9755 -0.68
  147.9958 C3H2ClFN4- 5 147.9958 0.6
  148.9911 C7H2ClN2- 2 148.9912 -0.53
  151.0069 C7H4ClN2- 5 151.0068 0.14
  165.0207 C9HN4- 2 165.0207 0.31
  166.9819 CH9Cl2N2OS- 4 166.9818 0.4
  182.9519 C7HCl2N2- 2 182.9522 -1.95
  198.9472 C7HCl2N2O- 1 198.9471 0.19
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0036 329742.3 258
  63.9625 1276777.2 999
  65.0145 183876.5 143
  65.9985 129280.8 101
  66.0096 26284.9 20
  70.9462 136918.1 107
  71.0052 313828.2 245
  74.0037 847284.3 662
  76.9704 235353.1 184
  78.986 165297.6 129
  80.0142 139755.4 109
  82.0411 450309 352
  86.0036 129485.2 101
  86.9999 215462.2 168
  87.0115 26826.6 20
  88.0067 197814.2 154
  88.0193 293453.1 229
  89.0146 321372.8 251
  89.9986 148753.3 116
  90.035 36357.8 28
  98.0035 210283.9 164
  100.0067 430215.3 336
  101.0145 311423.3 243
  112.0068 514938.1 402
  113.0147 214542.3 167
  114.0098 203288.9 159
  115.0303 53445.7 41
  116.0255 32781.2 25
  117.0459 138379.8 108
  119.0054 24644.1 19
  126.0097 269789.4 211
  131.0051 170220.4 133
  134.9756 141091.1 110
  140.0255 238930.2 186
  146.9754 97348.2 76
  147.9958 37751.2 29
  148.9911 47879.3 37
  151.0069 266216.4 208
  165.0207 38361.7 30
  166.9819 138374.9 108
  182.9519 49002.4 38
  198.9472 148166.4 115
//