ACCESSION: MSBNK-Eawag-EQ00349205
RECORD_TITLE: Prosulfuron; 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 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 75 % (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-9700000000-192929aa074ea1764e4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0447 C2H5N2+ 1 57.0447 0.27
  58.0287 C2H4NO+ 1 58.0287 0.07
  67.0291 C3H3N2+ 1 67.0291 0.56
  68.0243 C2H2N3+ 1 68.0243 0.34
  69.0083 C2HN2O+ 1 69.0083 0.15
  78.0465 C6H6+ 2 78.0464 1.56
  82.0398 C3H4N3+ 1 82.04 -2.19
  83.024 C3H3N2O+ 1 83.024 -0.21
  83.0292 C5H4F+ 2 83.0292 0.15
  85.0397 C3H5N2O+ 1 85.0396 1.22
  100.0506 C3H6N3O+ 1 100.0505 0.61
  109.0449 C7H6F+ 2 109.0448 0.46
  133.0448 C9H6F+ 3 133.0448 -0.33
  141.0771 C5H9N4O+ 1 141.0771 0.27
  167.0565 C6H7N4O2+ 3 167.0564 1.01
  173.0068 C7H6FO2S+ 4 173.0067 0.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 26337578 602
  57.0447 12904766 295
  58.0287 12208768 279
  67.0291 476228.1 10
  68.0243 1462092.9 33
  69.0083 8582251 196
  78.0465 441529.7 10
  82.0398 566732.1 12
  83.024 7854432.5 179
  83.0292 3636126.8 83
  85.0397 2625661.8 60
  100.0506 2596153 59
  109.0449 43671016 999
  133.0448 1128401.9 25
  141.0771 8558285 195
  167.0565 4474645.5 102
  173.0068 1762257 40
//
