ACCESSION: MSBNK-Eawag-EQ00320904
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-08ms-0920000000-60cd208942dae48cdf14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.79
  74.0036 C2HFNO+ 1 74.0037 -1.28
  92.0306 C3H4F2N+ 2 92.0306 -0.56
  99.0426 C3H5N3O+ 1 99.0427 -1.13
  99.995 C4H3ClN+ 1 99.9949 0.97
  101.0135 C6HN2+ 1 101.0134 0.44
  102.0105 C4H5ClN+ 2 102.0105 -0.52
  109.9792 C5HClN+ 2 109.9792 -0.31
  111.9949 C5H3ClN+ 4 111.9949 0.06
  119.0239 C6H3N2O+ 2 119.024 -0.88
  127.0056 C5H4ClN2+ 4 127.0058 -1.31
  127.9896 ClFH2N4O+ 4 127.9896 0.15
  133.9557 C4H2Cl2N+ 1 133.9559 -1.16
  136.99 C6H2ClN2+ 1 136.9901 -0.77
  139.0057 C6H4ClN2+ 4 139.0058 -0.5
  145.9558 C5H2Cl2N+ 2 145.9559 -0.52
  146.0001 ClFH4N4O2+ 6 146.0001 0.1
  146.9635 Cl2FH2N4+ 4 146.9635 0.24
  149.0395 C4H5F2N3O+ 5 149.0395 -0.12
  155.0005 C6H4ClN2O+ 5 155.0007 -0.96
  157.9558 C6H2Cl2N+ 3 157.9559 -0.63
  163.9663 Cl2FH3N4O+ 5 163.9662 0.12
  170.9514 C6HCl2N2+ 2 170.9511 1.33
  172.9667 C6H3Cl2N2+ 5 172.9668 -0.68
  173.9521 C6ClFO3+ 4 173.9515 3.76
  173.9745 C9HClNO+ 6 173.9741 2.05
  175.9666 C6H4Cl2NO+ 6 175.9664 0.71
  178.0165 C8H5ClN3+ 4 178.0167 -1.04
  180.0322 C8H7ClN3+ 3 180.0323 -0.4
  181.0033 C10HN2O2+ 2 181.0033 0.16
  181.0402 C11H5N2O+ 3 181.0396 3.15
  182.0114 C7H5ClN3O+ 4 182.0116 -1.16
  186.9822 C7H5Cl2N2+ 8 186.9824 -1.24
  188.9619 C9ClNO2+ 4 188.9612 3.62
  198.9459 C7HCl2N2O+ 1 198.946 -0.88
  200.9616 C10ClNO2+ 4 200.9612 1.83
  212.002 C5H9ClN2O3S+ 7 212.0017 1.46
  218.9526 C8ClN4S+ 5 218.9527 -0.21
  223.0379 C9H8ClN4O+ 2 223.0381 -0.83
  232.0082 C8H5ClF2N3O+ 6 232.0084 -0.71
  245.963 C8H3Cl2FN3O+ 5 245.9632 -0.68
  256.9993 C9H7Cl2N4O+ 4 256.9991 0.7
  258.0069 C9H8Cl2N4O+ 3 258.007 -0.29
  271.0188 C7H11ClFN3O3S+ 3 271.0188 -0.13
  272.027 C10H7ClF2N4O+ 1 272.0271 -0.48
  273.0346 C10H8ClF2N4O+ 1 273.0349 -1.08
  279.9847 C6H11Cl2FN2O3S+ 4 279.9846 0.51
  306.9961 C10H7Cl2F2N4O+ 1 306.9959 0.41
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.9792 198827.8 21
  74.0036 955490.7 104
  92.0306 874372.4 96
  99.0426 314078.2 34
  99.995 100596.7 11
  101.0135 277607.6 30
  102.0105 174003.2 19
  109.9792 1069794.5 117
  111.9949 346166.1 38
  119.0239 99069.6 10
  127.0056 224401 24
  127.9896 574888.1 63
  133.9557 125452.6 13
  136.99 1768542.2 194
  139.0057 2788579.5 306
  145.9558 2915734.8 320
  146.0001 1313023.8 144
  146.9635 136564.2 14
  149.0395 472817.9 51
  155.0005 6183841.5 679
  157.9558 2273431.5 249
  163.9663 9096111 999
  170.9514 145266.1 15
  172.9667 2711926.2 297
  173.9521 285285.8 31
  173.9745 1824271.9 200
  175.9666 237697.6 26
  178.0165 2451825.8 269
  180.0322 182014.3 19
  181.0033 108576.9 11
  181.0402 121353.1 13
  182.0114 2344722.2 257
  186.9822 4851091.5 532
  188.9619 180335 19
  198.9459 2683319.5 294
  200.9616 249082.4 27
  212.002 314733.4 34
  218.9526 273337.6 30
  223.0379 1502261.5 164
  232.0082 3673745.2 403
  245.963 567293.4 62
  256.9993 282548.4 31
  258.0069 533863.2 58
  271.0188 131588.1 14
  272.027 543286.6 59
  273.0346 4440329.5 487
  279.9847 687515.3 75
  306.9961 94768.3 10
//
