ACCESSION: MSBNK-Eawag-EQ00349204
RECORD_TITLE: Prosulfuron; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-5900000000-6d401e3fbfc0f92f00ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.39
  57.0447 C2H5N2+ 1 57.0447 0.4
  58.0288 C2H4NO+ 1 58.0287 0.21
  68.0244 C2H2N3+ 1 68.0243 1.68
  69.0084 C2HN2O+ 1 69.0083 0.26
  82.0401 C3H4N3+ 1 82.04 1.07
  83.0241 C3H3N2O+ 1 83.024 1.26
  83.0291 C5H4F+ 2 83.0292 -0.12
  85.0397 C3H5N2O+ 1 85.0396 0.14
  100.0506 C3H6N3O+ 1 100.0505 0.15
  109.0449 C7H6F+ 2 109.0448 0.6
  133.0448 C9H6F+ 3 133.0448 -0.1
  141.0771 C5H9N4O+ 1 141.0771 0.38
  167.0564 C6H7N4O2+ 2 167.0564 0.1
  173.0068 C7H6FO2S+ 4 173.0067 0.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 26948572 721
  57.0447 10265765 274
  58.0288 6219740.5 166
  68.0244 796673 21
  69.0084 4755791.5 127
  82.0401 594457.8 15
  83.0241 8406506 225
  83.0291 1123488 30
  85.0397 3216014.5 86
  100.0506 4135811.8 110
  109.0449 37307152 999
  133.0448 489310.2 13
  141.0771 30666232 821
  167.0564 17392486 465
  173.0068 4945829.5 132
//