ACCESSION: MSBNK-Eawag-EQ00320955
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
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 6.498 min
MS$FOCUSED_ION: BASE_PEAK 384.9746
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 116507073.09
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: splash10-0002-1910000000-aa0d5dc1db706cf1050e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0034 C3N- 1 50.0036 -4.59
  63.9624 O2S- 1 63.9624 -0.49
  70.9461 Cl2H- 1 70.9461 0.84
  71.0051 C2FN2- 1 71.0051 -0.45
  76.9703 CHO2S- 1 76.9703 -0.04
  78.9859 CH3O2S- 1 78.9859 -0.86
  82.0411 C3H4N3- 1 82.0411 -0.19
  100.0067 C6N2- 1 100.0067 -0.08
  101.0146 C6HN2- 1 101.0145 0.56
  112.0066 C7N2- 1 112.0067 -1.27
  126.0098 C7N3- 1 126.0098 -0.12
  134.9755 C6ClN2- 1 134.9755 -0.47
  148.0325 CH9FN2O3S- 4 148.0323 1.37
  153.0224 C7H6ClN2- 5 153.0225 -0.59
  161.9861 C7HClN3- 2 161.9864 -1.9
  164.9864 C7H2ClN2O- 3 164.9861 1.6
  165.0203 C9HN4- 3 165.0207 -2.34
  171.96 C6H2Cl2N2- 3 171.9601 -0.32
  176.0022 C8H3ClN3- 4 176.0021 0.81
  177.9814 C7HClN3O- 2 177.9814 0.3
  178.0178 C8H5ClN3- 3 178.0177 0.08
  179.9966 C10N2O2- 3 179.9965 0.41
  182.9519 C7HCl2N2- 2 182.9522 -1.64
  189.9814 C8HClN3O- 2 189.9814 0.25
  198.9471 C7HCl2N2O- 1 198.9471 -0.06
  199.9548 C7H2Cl2N2O- 2 199.955 -0.96
  200.963 C7H3Cl2N2O- 5 200.9628 0.88
  212.9631 C3ClF2N4O3- 6 212.9632 -0.57
  221.0237 C9H6ClN4O- 3 221.0236 0.51
  225.9581 C8H2Cl2N3O- 3 225.958 0.37
  239.9736 C9H4Cl2N3O- 3 239.9737 -0.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0034 55691.2 10
  63.9624 376646.3 70
  70.9461 263891.7 49
  71.0051 380365 70
  76.9703 587446.1 109
  78.9859 118695.3 22
  82.0411 232025.1 43
  100.0067 338037.8 62
  101.0146 340954 63
  112.0066 67366.8 12
  126.0098 584380.1 108
  134.9755 165028.7 30
  148.0325 131973.9 24
  153.0224 726359.6 135
  161.9861 132718.7 24
  164.9864 217790.2 40
  165.0203 70707.1 13
  171.96 362452.6 67
  176.0022 137526 25
  177.9814 83872.7 15
  178.0178 151920.5 28
  179.9966 208480.7 38
  182.9519 138412.4 25
  189.9814 949206.5 176
  198.9471 5365967.5 999
  199.9548 312683.2 58
  200.963 302006.8 56
  212.9631 184522.5 34
  221.0237 90714.2 16
  225.9581 714814.2 133
  239.9736 500265.9 93
//
