ACCESSION: MSBNK-Eawag-EQ00320907
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0a6r-5900000000-18b304f1a9d1c169e3ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.03
  52.0181 C3H2N+ 1 52.0182 -0.93
  61.9792 CHClN+ 1 61.9792 -0.66
  64.0181 C4H2N+ 1 64.0182 -1.23
  72.9839 C3H2Cl+ 1 72.984 -0.12
  74.0035 C2HFNO+ 1 74.0037 -2.31
  75.0103 C5HN+ 2 75.0104 -1.16
  76.0181 C5H2N+ 2 76.0182 -1.19
  82.9449 CHCl2+ 1 82.945 -0.7
  83.9762 C4HCl+ 1 83.9761 0.54
  84.9839 C4H2Cl+ 1 84.984 -0.69
  85.9792 C3HClN+ 1 85.9792 -0.35
  92.0131 C5H2NO+ 2 92.0131 0.13
  97.9791 C4HClN+ 1 97.9792 -0.59
  99.9949 C4H3ClN+ 2 99.9949 -0.02
  100.0054 C6N2+ 1 100.0056 -1.74
  101.0133 C6HN2+ 1 101.0134 -0.77
  103.029 C6H3N2+ 1 103.0291 -0.5
  106.9449 C3HCl2+ 1 106.945 -0.37
  109.9792 C5HClN+ 2 109.9792 -0.38
  111.9948 C5H3ClN+ 4 111.9949 -0.62
  118.945 C4HCl2+ 1 118.945 -0.26
  119.0239 C6H3N2O+ 2 119.024 -0.81
  130.0054 C5H5ClNO+ 6 130.0054 -0.42
  136.9901 C6H2ClN2+ 2 136.9901 -0.1
  139.0057 C6H4ClN2+ 4 139.0058 -0.5
  145.956 C5H2Cl2N+ 3 145.9559 0.84
  154.0165 C6H5ClN3+ 2 154.0167 -0.92
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.0151 137169 10
  52.0181 227607 16
  61.9792 3073088.8 225
  64.0181 181352.6 13
  72.9839 743141.9 54
  74.0035 271262.7 19
  75.0103 4225890.5 310
  76.0181 3342330.8 245
  82.9449 556302.4 40
  83.9762 321822.2 23
  84.9839 1572113.5 115
  85.9792 305638 22
  92.0131 201847.2 14
  97.9791 1142676.1 83
  99.9949 392166.1 28
  100.0054 474216.5 34
  101.0133 2184220 160
  103.029 846053.2 62
  106.9449 356020.5 26
  109.9792 13605832 999
  111.9948 3605187.2 264
  118.945 377969.6 27
  119.0239 206943.5 15
  130.0054 614717.2 45
  136.9901 430416.3 31
  139.0057 1952334.9 143
  145.956 536651.1 39
  154.0165 1645707.5 120
//
