ACCESSION: MSBNK-Eawag-EQ00320908
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-004i-9400000000-cee0c7d6e4c7076b748f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.26
  51.0041 CHF2+ 1 51.0041 -0.33
  52.0182 C3H2N+ 1 52.0182 0.32
  60.984 C2H2Cl+ 1 60.984 1.46
  61.9792 CHClN+ 1 61.9792 -0.66
  64.0181 C4H2N+ 1 64.0182 -0.52
  72.9839 C3H2Cl+ 1 72.984 -0.64
  74.0034 C2HFNO+ 1 74.0037 -3.55
  75.0103 C5HN+ 2 75.0104 -1.06
  76.0181 C5H2N+ 2 76.0182 -1.09
  77.0132 C4HN2+ 1 77.0134 -3.1
  82.945 CHCl2+ 1 82.945 -0.33
  83.9761 C4HCl+ 1 83.9761 -0.37
  84.9839 C4H2Cl+ 1 84.984 -0.6
  85.9791 C3HClN+ 1 85.9792 -0.79
  89.9974 C5NO+ 1 89.9974 -0.2
  97.9791 C4HClN+ 1 97.9792 -0.59
  99.9951 C4H3ClN+ 2 99.9949 2.04
  100.0055 C6N2+ 1 100.0056 -1.05
  101.0134 C6HN2+ 1 101.0134 -0.39
  103.029 C6H3N2+ 1 103.0291 -1.17
  106.945 C3HCl2+ 1 106.945 -0.15
  108.9712 C5ClN+ 1 108.9714 -1.97
  109.9792 C5HClN+ 2 109.9792 -0.38
  111.9948 C5H3ClN+ 4 111.9949 -0.55
  118.945 C4HCl2+ 1 118.945 -0.07
  127.9896 ClFH2N4O+ 5 127.9896 0.56
  139.0057 C6H4ClN2+ 4 139.0058 -0.5
  147.9716 C5H4Cl2N+ 6 147.9715 0.15
  154.0165 C6H5ClN3+ 2 154.0167 -0.92
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0151 305647.3 23
  51.0041 164456.2 12
  52.0182 635386.6 49
  60.984 220477.9 17
  61.9792 4536782.5 355
  64.0181 430282.7 33
  72.9839 877482.2 68
  74.0034 158332.8 12
  75.0103 12766567 999
  76.0181 7551681.5 590
  77.0132 128473 10
  82.945 705894.4 55
  83.9761 1090067 85
  84.9839 2212604 173
  85.9791 597949.9 46
  89.9974 144550.8 11
  97.9791 1370554.6 107
  99.9951 379836.8 29
  100.0055 877400.8 68
  101.0134 1777309.5 139
  103.029 454799.1 35
  106.945 371646.2 29
  108.9712 252275 19
  109.9792 9696369 758
  111.9948 2586976 202
  118.945 311678.1 24
  127.9896 645686.4 50
  139.0057 464748.8 36
  147.9716 149066.7 11
  154.0165 319746.7 25
//
