ACCESSION: MSBNK-Eawag-EQ00349256
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 9.096 min
MS$FOCUSED_ION: BASE_PEAK 418.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 418.0802
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 208027047.98
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: splash10-0aor-8900000000-7a864a871695928f2fdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.93
  65.0145 C3HN2- 1 65.0145 -0.71
  66.0097 C2N3- 1 66.0098 -0.57
  81.0332 C3H3N3- 1 81.0332 -0.35
  82.0411 C3H4N3- 1 82.0411 -0.19
  98.036 C3H4N3O- 1 98.036 0.42
  102.0348 C7H4N- 2 102.0349 -0.86
  107.0363 C4H3N4- 1 107.0363 0.27
  109.052 C4H5N4- 1 109.052 0.26
  124.0389 C4H4N4O- 1 124.0391 -1.04
  125.0468 C4H5N4O- 1 125.0469 -0.75
  139.0625 C5H7N4O- 1 139.0625 -0.43
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0301 2993119.5 198
  65.0145 8177477 541
  66.0097 9635445 638
  81.0332 656694.5 43
  82.0411 3389580.2 224
  98.036 186143.5 12
  102.0348 530300 35
  107.0363 15076298 999
  109.052 831921.4 55
  124.0389 1137990.1 75
  125.0468 1508261.8 99
  139.0625 6994463.5 463
//
