ACCESSION: MSBNK-Eawag-EQ00320909
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9100000000-748a579d0d648cb951ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.004 CHF2+ 1 51.0041 -1.3
  52.0182 C3H2N+ 1 52.0182 -0.12
  60.984 C2H2Cl+ 1 60.984 0.34
  61.9792 CHClN+ 1 61.9792 -0.42
  62.9631 CClO+ 1 62.9632 -2.31
  64.0181 C4H2N+ 1 64.0182 -0.52
  72.9839 C3H2Cl+ 1 72.984 -0.44
  75.0103 C5HN+ 2 75.0104 -0.85
  76.0181 C5H2N+ 2 76.0182 -0.99
  77.0134 C4HN2+ 1 77.0134 -0.63
  82.945 CHCl2+ 1 82.945 0.04
  83.9761 C4HCl+ 1 83.9761 0.18
  84.9839 C4H2Cl+ 1 84.984 -0.6
  85.9792 C3HClN+ 1 85.9792 -0.35
  97.9792 C4HClN+ 1 97.9792 -0.04
  100.0055 C6N2+ 1 100.0056 -0.9
  101.0134 C6HN2+ 1 101.0134 -0.54
  106.9448 C3HCl2+ 1 106.945 -1.58
  108.9715 C5ClN+ 1 108.9714 1.04
  109.9792 C5HClN+ 2 109.9792 -0.17
  111.9948 C5H3ClN+ 4 111.9949 -0.82
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 804575.9 50
  51.004 191582.9 12
  52.0182 996637.9 62
  60.984 298833.7 18
  61.9792 4395810 277
  62.9631 214182.3 13
  64.0181 518215.2 32
  72.9839 740939.6 46
  75.0103 15838012 999
  76.0181 7653725 482
  77.0134 174805.8 11
  82.945 441478.1 27
  83.9761 1465686.1 92
  84.9839 1641330.4 103
  85.9792 682795.2 43
  97.9792 834358.9 52
  100.0055 1012282.2 63
  101.0134 784052.7 49
  106.9448 239894.3 15
  108.9715 332749.1 20
  109.9792 3312563.2 208
  111.9948 648996.9 40
//
