ACCESSION: MSBNK-Eawag-EQ00320902
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3209
CH$NAME: Sulfentrazone
CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H10Cl2F2N4O3S
CH$EXACT_MASS: 385.981873
CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl
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$LINK: CHEMSPIDER 77887
AC$INSTRUMENT: Q Exactive Plus
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415
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 6.517 min
MS$FOCUSED_ION: BASE_PEAK 386.9893
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-0029000000-169537cd3cd4cec4c86d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0306 C3H4F2N+ 2 92.0306 -0.89
  178.0165 C8H5ClN3+ 4 178.0167 -0.78
  198.9461 C7HCl2N2O+ 1 198.946 0.42
  213.9932 C6F2N4O3+ 6 213.9933 -0.37
  245.9631 C8H3Cl2FN3O+ 6 245.9632 -0.3
  246.9708 C8H4Cl2FN3O+ 5 246.971 -0.9
  271.019 C7H11ClFN3O3S+ 3 271.0188 0.55
  273.0347 C10H8ClF2N4O+ 1 273.0349 -0.74
  279.9848 C6H11Cl2FN2O3S+ 4 279.9846 0.73
  289.0296 C10H8ClF2N4O2+ 1 289.0298 -0.76
  306.9957 C10H7Cl2F2N4O+ 2 306.9959 -0.69
  308.0035 C10H8Cl2F2N4O+ 1 308.0038 -0.82
  325.0065 C10H9Cl2F2N4O2+ 1 325.0065 -0.11
  336.9919 C10H11Cl2N4O3S+ 1 336.9923 -1.2
  386.9891 C11H11Cl2F2N4O3S+ 1 386.9891 -0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  92.0306 286895.5 14
  178.0165 1195327.5 61
  198.9461 614810.3 31
  213.9932 854055.7 44
  245.9631 724841.6 37
  246.9708 201641.6 10
  271.019 1618680.5 83
  273.0347 2707605.5 139
  279.9848 1589380.9 82
  289.0296 2648599.2 136
  306.9957 19331498 999
  308.0035 8625796 445
  325.0065 1056660.2 54
  336.9919 1267374.6 65
  386.9891 10447600 539
//
