ACCESSION: MSBNK-Eawag-EQ00320953
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0a4i-0339000000-3dfc0b74bc10c2ca0cb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.61
  76.9703 CHO2S- 1 76.9703 -0.14
  148.0328 C4H4F2N3O- 5 148.0328 -0.03
  166.9818 C7HClFN2- 4 166.9818 -0.1
  171.96 C6H2Cl2N2- 3 171.9601 -0.14
  189.9811 C8HClN3O- 2 189.9814 -1.44
  198.9471 C7HCl2N2O- 1 198.9471 -0.29
  199.955 C7H2Cl2N2O- 2 199.955 0.11
  212.9627 C8H3Cl2N2O- 5 212.9628 -0.22
  213.994 C11H3ClN2O- 5 213.9939 0.19
  221.0237 C9H6ClN4O- 3 221.0236 0.79
  225.958 C8H2Cl2N3O- 2 225.958 -0.17
  230.9999 C8H8ClN2O2S- 5 231 -0.7
  239.9737 C9H4Cl2N3O- 4 239.9737 -0.02
  257.0005 C9H7Cl2N4O- 4 257.0002 0.83
  299.0012 C10H8ClN4O3S- 1 299.0011 0.26
  305.9893 C10H6Cl2F2N4O- 1 305.9892 0.11
  306.9972 C10H7Cl2F2N4O- 1 306.997 0.37
  334.9774 C10H9Cl2N4O3S- 1 334.9778 -1.24
  384.9747 C11H9Cl2F2N4O3S- 1 384.9746 0.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.9624 593198.2 35
  76.9703 1149042.6 68
  148.0328 406860 24
  166.9818 342579.9 20
  171.96 884303.4 52
  189.9811 396988.7 23
  198.9471 5089413 304
  199.955 1739370.6 104
  212.9627 179021.6 10
  213.994 343776.5 20
  221.0237 425577.2 25
  225.958 2287569.2 136
  230.9999 523255.8 31
  239.9737 3490145.5 208
  257.0005 212488.6 12
  299.0012 1197048.2 71
  305.9893 4306764 257
  306.9972 16683152 999
  334.9774 1040953.4 62
  384.9747 1600956 95
//
