ACCESSION: MSBNK-Eawag-EQ00349207
RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 120%; 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 3492
CH$NAME: Prosulfuron
CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H16F3N5O4S
CH$EXACT_MASS: 419.0875097
CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1
CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
CH$LINK: CAS 99740-06-4
CH$LINK: CHEBI 8523
CH$LINK: KEGG C10950
CH$LINK: PUBCHEM CID:91751
CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82849
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445
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 9.077 min
MS$FOCUSED_ION: BASE_PEAK 420.0952
MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 358441509.99
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-9200000000-6772384bd40570cbe6a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.32
  57.0135 C3H2F+ 1 57.0135 0.13
  57.0447 C2H5N2+ 1 57.0447 0.4
  58.0288 C2H4NO+ 1 58.0287 0.27
  59.0291 C3H4F+ 1 59.0292 -0.35
  63.023 C5H3+ 2 63.0229 0.79
  67.0289 C3H3N2+ 1 67.0291 -1.94
  68.0244 C2H2N3+ 1 68.0243 0.45
  69.0083 C2HN2O+ 1 69.0083 0.15
  83.0241 C3H3N2O+ 1 83.024 1.45
  83.0291 C5H4F+ 2 83.0292 -0.77
  85.0397 C3H5N2O+ 1 85.0396 0.5
  89.0386 C7H5+ 2 89.0386 0.07
  95.0493 C6H7O+ 2 95.0491 1.19
  109.0449 C7H6F+ 2 109.0448 0.46
  133.0447 C9H6F+ 3 133.0448 -0.67
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 11774200 542
  57.0135 2905593.5 133
  57.0447 5859580 269
  58.0288 8959710 412
  59.0291 1829459 84
  63.023 1632999.2 75
  67.0289 317470.8 14
  68.0244 2447824.5 112
  69.0083 11532862 531
  83.0241 2547742.5 117
  83.0291 21689886 999
  85.0397 281002.9 12
  89.0386 2418660.5 111
  95.0493 273151 12
  109.0449 21535756 991
  133.0447 1230825.4 56
//
