ACCESSION: MSBNK-Eawag-EQ320902
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-0029000000-0117ed46b02f5d3e03ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0034 C2HFNO+ 1 74.0037 -3.36
  89.0509 C3H6FN2+ 1 89.051 -0.48
  92.0306 C3H4F2N+ 1 92.0306 -0.56
  136.9901 C6H2ClN2+ 1 136.9901 -0.31
  139.0057 C6H4ClN2+ 4 139.0058 -0.74
  145.9559 C5H2Cl2N+ 3 145.9559 0.34
  149.0395 C4H5F2N3O+ 5 149.0395 0.14
  155.0007 C6H4ClN2O+ 6 155.0007 0.47
  157.9555 CHCl2FN4+ 3 157.9557 -1.15
  172.9666 C6H3Cl2N2+ 4 172.9668 -1.16
  178.0166 C8H5ClN3+ 4 178.0167 -0.23
  186.9822 C7H5Cl2N2+ 6 186.9824 -1.02
  198.946 C7HCl2N2O+ 1 198.946 -0.17
  213.9933 C8H6Cl2N3+ 6 213.9933 0.1
  216.9389 C7H3Cl2N2S+ 5 216.9389 0.27
  239.9725 C9H4Cl2N3O+ 4 239.9726 -0.22
  240.9804 C9H5Cl2N3O+ 4 240.9804 -0.16
  241.9881 C9H6Cl2N3O+ 2 241.9882 -0.72
  245.9632 C8HClF2N2O3+ 6 245.9638 -2.51
  246.971 C8H4Cl2FN3O+ 7 246.971 -0.07
  256.9989 C9H7Cl2N4O+ 2 256.9991 -0.79
  258.0071 C9H8Cl2N4O+ 4 258.007 0.47
  267.9914 C10H6Cl2N4O+ 3 267.9913 0.16
  271.0193 C10H6ClF2N4O+ 2 271.0193 0.07
  272.0269 C10H7ClF2N4O+ 1 272.0271 -0.76
  273.0349 C10H8ClF2N4O+ 1 273.0349 -0.12
  277.9549 C11H3ClN2O3S+ 3 277.9547 0.6
  279.9851 C9H6Cl2F2N3O+ 4 279.9851 0.04
  286.9897 C10H6Cl2FN4O+ 4 286.9897 0
  287.9974 C10H7Cl2FN4O+ 3 287.9975 -0.37
  289.0299 C10H8ClF2N4O2+ 1 289.0298 0.05
  294.9955 C9H7Cl2F2N4O+ 2 294.9959 -1.62
  302.9843 C10H6Cl2FN4O2+ 2 302.9846 -1.07
  303.0457 C11H10ClF2N4O2+ 1 303.0455 0.64
  303.9923 C10H7Cl2FN4O2+ 2 303.9925 -0.4
  305.0078 C10H8ClF2N4OS+ 1 305.007 2.68
  306.9959 C10H7Cl2F2N4O+ 1 306.9959 -0.19
  308.0037 C10H8Cl2F2N4O+ 1 308.0038 -0.24
  309.0111 C10H9Cl2F2N4O+ 1 309.0116 -1.65
  321.0118 C11H9Cl2F2N4O+ 1 321.0116 0.47
  322.9908 C10H7Cl2F2N4O2+ 2 322.9909 -0.14
  323.9987 C10H8Cl2F2N4O2+ 1 323.9987 0
  325.0065 C10H9Cl2F2N4O2+ 1 325.0065 -0.01
  333.0013 C11H8ClF2N4O2S+ 1 333.0019 -1.7
  336.9923 C10H11Cl2N4O3S+ 1 336.9923 -0.19
  339.0222 C11H11Cl2F2N4O2+ 1 339.0222 0.25
  340.9837 C10H9Cl2F2N4OS+ 1 340.9837 0.12
  352.0202 C11H11ClF2N4O3S+ 1 352.0203 -0.19
  353.9547 C10H6Cl2F2N4O2S+ 1 353.9551 -1.1
  366.9831 C11H10Cl2FN4O3S+ 1 366.9829 0.57
  368.9788 C11H9Cl2F2N4O2S+ 1 368.9786 0.58
  386.9892 C11H11Cl2F2N4O3S+ 1 386.9891 0.23
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  74.0034 123050.4 1
  89.0509 112342.5 1
  92.0306 804837.1 11
  136.9901 97326.3 1
  139.0057 85841.9 1
  145.9559 223720.2 3
  149.0395 145592.6 1
  155.0007 110053.5 1
  157.9555 332249.7 4
  172.9666 342989.2 4
  178.0166 3190263 43
  186.9822 516615.8 7
  198.946 1769887.9 24
  213.9933 2483559.5 34
  216.9389 119782 1
  239.9725 83836.3 1
  240.9804 87768.7 1
  241.9881 139458.5 1
  245.9632 2479131 33
  246.971 767435.7 10
  256.9989 340178.9 4
  258.0071 247913.6 3
  267.9914 432746.3 5
  271.0193 5167989 70
  272.0269 348282.1 4
  273.0349 9542367 130
  277.9549 82764.8 1
  279.9851 5507211.5 75
  286.9897 4075161.8 55
  287.9974 768642.7 10
  289.0299 5522354 75
  294.9955 143622 1
  302.9843 125186.1 1
  303.0457 1130884 15
  303.9923 377817.4 5
  305.0078 103169.2 1
  306.9959 72945256 999
  308.0037 29935250 409
  309.0111 263411 3
  321.0118 163180 2
  322.9908 3652295.5 50
  323.9987 799016.1 10
  325.0065 1989673.9 27
  333.0013 166046.1 2
  336.9923 4367609.5 59
  339.0222 249984.5 3
  340.9837 3058664.8 41
  352.0202 442198.6 6
  353.9547 154359.5 2
  366.9831 9417825 128
  368.9788 488586.5 6
  386.9892 41679876 570
//