ACCESSION: MSBNK-Eawag-EQ00349206
RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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-9500000000-37ad523ba5fdc8c565c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.46
  57.0447 C2H5N2+ 1 57.0447 0.2
  58.0288 C2H4NO+ 1 58.0287 0.27
  59.0291 C3H4F+ 1 59.0292 -0.22
  67.029 C3H3N2+ 1 67.0291 -0.69
  68.0243 C2H2N3+ 1 68.0243 0
  69.0084 C2HN2O+ 1 69.0083 0.37
  78.0464 C6H6+ 2 78.0464 -0.3
  83.024 C3H3N2O+ 1 83.024 -0.12
  83.0292 C5H4F+ 2 83.0292 0.34
  85.0396 C3H5N2O+ 1 85.0396 -0.39
  89.0385 C7H5+ 2 89.0386 -0.62
  100.0505 C3H6N3O+ 1 100.0505 -0.38
  109.0449 C7H6F+ 2 109.0448 0.53
  133.045 C9H6F+ 2 133.0448 1.39
  141.0771 C5H9N4O+ 1 141.0771 0.05
  167.0565 C6H7N4O2+ 3 167.0564 0.65
  173.0068 C7H6FO2S+ 4 173.0067 0.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 22340096 505
  57.0447 11588805 261
  58.0288 14355137 324
  59.0291 457754.1 10
  67.029 461341.8 10
  68.0243 2058822.5 46
  69.0084 11810590 266
  78.0464 751914.1 16
  83.024 6800266 153
  83.0292 8857936 200
  85.0396 1755782.6 39
  89.0385 1103214 24
  100.0505 1585999.1 35
  109.0449 44192584 999
  133.045 1607042.5 36
  141.0771 2010689.5 45
  167.0565 983361.2 22
  173.0068 595173.1 13
//
