ACCESSION: MSBNK-Eawag-EQ00320954
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0002-1940000000-71b0387c196c5a32890d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1
  70.946 Cl2H- 1 70.9461 -0.88
  71.0052 C2FN2- 1 71.0051 1.26
  76.9703 CHO2S- 1 76.9703 -0.24
  82.041 C3H4N3- 1 82.0411 -1.12
  91.0113 C2HF2N2- 1 91.0113 -0.8
  100.0065 C6N2- 1 100.0067 -1.91
  101.0144 C6HN2- 1 101.0145 -0.72
  126.0098 C7N3- 1 126.0098 0.3
  128.0267 C9H4O- 5 128.0268 -0.53
  140.0258 C8H2N3- 2 140.0254 2.97
  146.0162 CH9ClN3OS- 4 146.016 0.92
  148.0328 C4H4F2N3O- 5 148.0328 0.18
  148.9914 C7H2ClN2- 3 148.9912 1.09
  164.9861 C7H2ClN2O- 3 164.9861 -0.25
  166.9817 C7HClFN2- 5 166.9818 -0.65
  171.9601 C6H2Cl2N2- 3 171.9601 0.21
  178.0176 C8H5ClN3- 3 178.0177 -1.03
  182.9519 C7HCl2N2- 2 182.9522 -1.64
  184.0389 C9H4N4O- 1 184.0391 -1.02
  189.9813 C8HClN3O- 2 189.9814 -0.23
  196.9555 C7HCl2N3- 3 196.9553 1.03
  198.9471 C7HCl2N2O- 1 198.9471 0.01
  199.9551 C7H2Cl2N2O- 2 199.955 0.57
  200.963 C7H3Cl2N2O- 5 200.9628 1.03
  203.9964 C9H3ClN3O- 1 203.997 -2.77
  212.9632 C3ClF2N4O3- 6 212.9632 -0.42
  213.9938 C11H3ClN2O- 5 213.9939 -0.66
  221.0239 C9H6ClN4O- 4 221.0236 1.34
  225.958 C8H2Cl2N3O- 2 225.958 0.03
  231.0001 C8H8ClN2O2S- 7 231 0.02
  239.9737 C9H4Cl2N3O- 4 239.9737 -0.14
  306.9973 C10H7Cl2F2N4O- 1 306.997 0.97
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  63.9625 351480.3 43
  70.946 118441.5 14
  71.0052 299951.1 37
  76.9703 808249.2 99
  82.041 168595.2 20
  91.0113 288329.4 35
  100.0065 229745 28
  101.0144 152443 18
  126.0098 251305.2 31
  128.0267 437927.1 54
  140.0258 203961.6 25
  146.0162 121830.6 15
  148.0328 552956.6 68
  148.9914 95755.4 11
  164.9861 198187.4 24
  166.9817 581875.8 71
  171.9601 909507.4 112
  178.0176 206279 25
  182.9519 112224.9 13
  184.0389 115600 14
  189.9813 1045052.2 129
  196.9555 126708.6 15
  198.9471 8085369.5 999
  199.9551 1610981.1 199
  200.963 501970.5 62
  203.9964 308324.8 38
  212.9632 384649.9 47
  213.9938 145592 17
  221.0239 495126.3 61
  225.958 2254703.8 278
  231.0001 1085492.2 134
  239.9737 2106240.8 260
  306.9973 887613.2 109
//
