ACCESSION: MSBNK-Eawag-EQ00349209
RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0a59-9000000000-b100e9ad46e91edccbf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.19
  56.0495 C3H6N+ 1 56.0495 0.05
  57.0135 C3H2F+ 1 57.0135 0.27
  57.0447 C2H5N2+ 1 57.0447 0.4
  58.0288 C2H4NO+ 1 58.0287 0.27
  59.0292 C3H4F+ 1 59.0292 -0.02
  62.0152 C5H2+ 2 62.0151 0.79
  63.0229 C5H3+ 2 63.0229 0.31
  68.0243 C2H2N3+ 1 68.0243 0.11
  69.0083 C2HN2O+ 1 69.0083 0.15
  81.0135 C5H2F+ 2 81.0135 0.36
  83.0291 C5H4F+ 2 83.0292 -0.12
  89.0387 C7H5+ 2 89.0386 0.93
  109.0449 C7H6F+ 2 109.0448 0.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.023 905060.9 58
  56.0495 2791270.5 179
  57.0135 15550727 999
  57.0447 1093476 70
  58.0288 1500499.6 96
  59.0292 1914898.1 123
  62.0152 1568737.4 100
  63.0229 4898178.5 314
  68.0243 1397464.6 89
  69.0083 9561843 614
  81.0135 1012909.5 65
  83.0291 14058957 903
  89.0387 1323978.8 85
  109.0449 1414826.8 90
//
