ACCESSION: MSBNK-Eawag-EQ00320905
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0bua-0900000000-dc10fc7db036f61d9864
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.48
  68.013 C3H2NO+ 1 68.0131 -1.08
  72.9839 C3H2Cl+ 1 72.984 -0.96
  74.0036 C2HFNO+ 1 74.0037 -0.97
  75.0105 C5HN+ 2 75.0104 1.38
  76.0181 C5H2N+ 2 76.0182 -0.79
  82.9449 CHCl2+ 1 82.945 -0.7
  84.9839 C4H2Cl+ 1 84.984 -0.78
  92.0306 C3H4F2N+ 2 92.0306 -0.14
  97.9792 C4HClN+ 1 97.9792 0.04
  99.0427 C3H5N3O+ 1 99.0427 -0.51
  99.9946 C4H3ClN+ 2 99.9949 -2.16
  101.0134 C6HN2+ 1 101.0134 -0.69
  102.0104 C4H5ClN+ 2 102.0105 -1.27
  103.029 C6H3N2+ 1 103.0291 -0.58
  106.9449 C3HCl2+ 1 106.945 -0.8
  109.9792 C5HClN+ 2 109.9792 -0.38
  111.9948 C5H3ClN+ 4 111.9949 -0.28
  119.024 C6H3N2O+ 2 119.024 -0.11
  121.0396 C6H5N2O+ 2 121.0396 -0.72
  127.0059 C5H4ClN2+ 4 127.0058 0.97
  130.0055 C5H5ClNO+ 6 130.0054 0.29
  133.9557 C4H2Cl2N+ 1 133.9559 -1.61
  136.9901 C6H2ClN2+ 1 136.9901 -0.32
  139.0057 C6H4ClN2+ 5 139.0058 -0.28
  145.9558 C5H2Cl2N+ 2 145.9559 -0.52
  146.0002 ClFH4N4O2+ 6 146.0001 0.62
  147.9715 C5H4Cl2N+ 6 147.9715 -0.26
  153.0087 C6H4ClN3+ 3 153.0088 -1.05
  154.0165 C6H5ClN3+ 2 154.0167 -1.12
  155.0005 C6H4ClN2O+ 5 155.0007 -0.86
  163.9663 Cl2FH3N4O+ 5 163.9662 0.21
  170.9511 C6HCl2N2+ 2 170.9511 -0.19
  172.9668 C6H3Cl2N2+ 5 172.9668 -0.15
  173.951 C6ClFO3+ 3 173.9515 -2.47
  173.9743 C9HClNO+ 5 173.9741 1
  180.0324 C8H7ClN3+ 3 180.0323 0.45
  181.0031 C10HN2O2+ 2 181.0033 -0.59
  181.0392 C11H5N2O+ 2 181.0396 -2.33
  182.0114 C7H5ClN3O+ 4 182.0116 -1.07
  186.9824 C7H5Cl2N2+ 7 186.9824 0.07
  188.9616 C9ClNO2+ 4 188.9612 2.33
  198.9459 C7HCl2N2O+ 1 198.946 -0.65
  200.9611 C10ClNO2+ 3 200.9612 -0.3
  223.0381 C9H8ClN4O+ 2 223.0381 -0.21
  232.0082 C8H5ClF2N3O+ 6 232.0084 -0.57
  273.0348 C10H8ClF2N4O+ 1 273.0349 -0.3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  61.9792 764979.5 97
  68.013 116100.9 14
  72.9839 312668.8 39
  74.0036 661821.2 84
  75.0105 102625.5 13
  76.0181 325298.3 41
  82.9449 87273.6 11
  84.9839 538014.7 68
  92.0306 646495.8 82
  97.9792 125773.4 16
  99.0427 332296.6 42
  99.9946 221239.8 28
  101.0134 1187339.4 151
  102.0104 102154.7 13
  103.029 301725.7 38
  106.9449 85867.8 10
  109.9792 5556889.5 708
  111.9948 808125.6 103
  119.024 149273.8 19
  121.0396 89051.8 11
  127.0059 121347.2 15
  130.0055 250066 31
  133.9557 151102.7 19
  136.9901 2746648 350
  139.0057 5264699 671
  145.9558 5176595.5 660
  146.0002 1234721.5 157
  147.9715 459814.6 58
  153.0087 94232.7 12
  154.0165 308019.6 39
  155.0005 3821772.2 487
  163.9663 7834398 999
  170.9511 379216.1 48
  172.9668 1380213.6 175
  173.951 452498.9 57
  173.9743 663923.8 84
  180.0324 164486.2 20
  181.0031 279234 35
  181.0392 201108.7 25
  182.0114 5618567 716
  186.9824 593051 75
  188.9616 194897.2 24
  198.9459 1014139.1 129
  200.9611 79169.9 10
  223.0381 764060.6 97
  232.0082 1664310.1 212
  273.0348 372487.1 47
//
