ACCESSION: MSBNK-Eawag-EQ00320903
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-415
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: splash10-05i0-0982000000-7439f09a1803b50c3465
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0036 C2HFNO+ 1 74.0037 -1.07
  92.0306 C3H4F2N+ 2 92.0306 -0.47
  136.9899 C6H2ClN2+ 1 136.9901 -1.44
  139.0058 C6H4ClN2+ 5 139.0058 0.38
  145.9558 C5H2Cl2N+ 3 145.9559 -0.41
  149.0394 C4H5F2N3O+ 4 149.0395 -0.53
  155.0005 C6H4ClN2O+ 5 155.0007 -1.06
  157.9558 C6H2Cl2N+ 4 157.9559 -0.44
  160.9664 C8ClNO+ 3 160.9663 0.77
  163.9663 Cl2FH3N4O+ 6 163.9662 0.58
  172.9667 C6H3Cl2N2+ 5 172.9668 -0.68
  173.9744 C9HClNO+ 6 173.9741 1.78
  178.0165 C8H5ClN3+ 4 178.0167 -1.04
  186.9822 C7H5Cl2N2+ 8 186.9824 -1.15
  198.9459 C7HCl2N2O+ 1 198.946 -0.73
  212.0021 C5H9ClN2O3S+ 6 212.0017 1.9
  213.9931 C6F2N4O3+ 6 213.9933 -0.73
  223.038 C9H8ClN4O+ 2 223.0381 -0.69
  232.0082 C8H5ClF2N3O+ 6 232.0084 -0.57
  246.971 C8H4Cl2FN3O+ 7 246.971 0.21
  256.9988 C9H7Cl2N4O+ 2 256.9991 -1.32
  258.0069 C9H8Cl2N4O+ 3 258.007 -0.17
  271.019 C7H11ClFN3O3S+ 3 271.0188 0.66
  272.0268 C10H7ClF2N4O+ 2 272.0271 -1.04
  273.0346 C10H8ClF2N4O+ 1 273.0349 -1.08
  279.9848 C6H11Cl2FN2O3S+ 4 279.9846 0.62
  286.9894 C7H11Cl2N3O3S+ 3 286.9893 0.32
  289.0297 C10H8ClF2N4O2+ 1 289.0298 -0.55
  306.9957 C10H7Cl2F2N4O+ 2 306.9959 -0.89
  308.0036 C10H8Cl2F2N4O+ 1 308.0038 -0.62
  336.992 C10H11Cl2N4O3S+ 1 336.9923 -0.93
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  74.0036 676908.3 73
  92.0306 872008.2 94
  136.9899 228397.3 24
  139.0058 241779.1 26
  145.9558 365702.2 39
  149.0394 450125.1 48
  155.0005 2065131.8 224
  157.9558 1155181.2 125
  160.9664 125050.1 13
  163.9663 1354696.2 147
  172.9667 1773569 192
  173.9744 1047948.2 114
  178.0165 5938806.5 646
  186.9822 4795358.5 521
  198.9459 2545700.5 276
  212.0021 98296.9 10
  213.9931 2102177.5 228
  223.038 268601.2 29
  232.0082 571447.4 62
  246.971 359734.1 39
  256.9988 256472.6 27
  258.0069 973978.6 105
  271.019 1597846.9 173
  272.0268 612754.9 66
  273.0346 9182868 999
  279.9848 3832713.5 416
  286.9894 1344125.5 146
  289.0297 435695.6 47
  306.9957 3129139.5 340
  308.0036 1744937.4 189
  336.992 390782.3 42
//
