ACCESSION: MSBNK-Eawag-EQ00349254
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 9.096 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: splash10-000i-1900000000-a93f3e255ceb35b1f777
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.73
  65.0145 C3HN2- 1 65.0145 -0.24
  66.0097 C2N3- 1 66.0098 -0.57
  82.0411 C3H4N3- 1 82.0411 0
  107.0364 C4H3N4- 1 107.0363 0.48
  109.052 C4H5N4- 1 109.052 0.68
  124.0391 C4H4N4O- 1 124.0391 -0.06
  128.0505 C9H6N- 3 128.0506 -0.7
  139.0625 C5H7N4O- 1 139.0625 -0.32
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0301 3545511.2 54
  65.0145 1707271.9 26
  66.0097 3456530 52
  82.0411 5612209.5 85
  107.0364 11394864 173
  109.052 2183629.2 33
  124.0391 2022077 30
  128.0505 1358033.5 20
  139.0625 65432576 999
//
