ACCESSION: MSBNK-Eawag-EQ320952
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 7.5 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$SPLASH: splash10-053r-0009000000-cd98c9d2ee300646e500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.33
  76.9704 CHO2S- 1 76.9703 1.12
  171.9601 C6H2Cl2N2- 3 171.9601 0.57
  198.947 C7HCl2N2O- 1 198.9471 -0.51
  199.9549 C7H2Cl2N2O- 2 199.955 -0.48
  225.9581 C8H2Cl2N3O- 3 225.958 0.48
  299.0014 C10H8ClN4O3S- 1 299.0011 0.9
  301.0316 C11H8ClF2N4O2- 1 301.0309 2.22
  305.9894 C10H6Cl2F2N4O- 1 305.9892 0.55
  306.9973 C10H7Cl2F2N4O- 1 306.997 0.83
  334.9781 C10H9Cl2N4O3S- 1 334.9778 0.81
  364.9684 C11H8Cl2FN4O3S- 1 364.9684 0.17
  384.9748 C11H9Cl2F2N4O3S- 1 384.9746 0.42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9625 1794556.6 10
  76.9704 2262770.2 13
  171.9601 202820.8 1
  198.947 823553 4
  199.9549 276258.4 1
  225.9581 406749.7 2
  299.0014 891533.8 5
  301.0316 494743.6 2
  305.9894 19365100 116
  306.9973 84441200 508
  334.9781 6777736.5 40
  364.9684 1538291.4 9
  384.9748 165735072 999
//