ACCESSION: MSBNK-Eawag-EQ00349208
RECORD_TITLE: Prosulfuron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0a59-9000000000-baf397751ab2c7a344a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  56.0131 C2H2NO+ 1 56.0131 -0.69
  56.0495 C3H6N+ 1 56.0495 0.19
  57.0135 C3H2F+ 1 57.0135 0.13
  57.0447 C2H5N2+ 1 57.0447 0.13
  58.0288 C2H4NO+ 1 58.0287 0.47
  59.0292 C3H4F+ 1 59.0292 0.04
  62.015 C5H2+ 2 62.0151 -1.3
  63.0229 C5H3+ 2 63.0229 0.07
  67.0293 C3H3N2+ 1 67.0291 3.52
  68.0244 C2H2N3+ 1 68.0243 0.68
  69.0083 C2HN2O+ 1 69.0083 0.04
  78.0463 C6H6+ 2 78.0464 -0.89
  81.0138 C5H2F+ 1 81.0135 3.09
  83.0291 C5H4F+ 2 83.0292 -0.21
  89.0386 C7H5+ 2 89.0386 -0.02
  109.0449 C7H6F+ 2 109.0448 0.53
  133.0448 C9H6F+ 2 133.0448 0.13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 573871.6 24
  56.0131 307705.1 13
  56.0495 5785193 244
  57.0135 9213077 389
  57.0447 2494605.5 105
  58.0288 4643117.5 196
  59.0292 3023092.5 127
  62.015 626068.4 26
  63.0229 4188906.5 177
  67.0293 243781 10
  68.0244 2176999.5 92
  69.0083 11832581 500
  78.0463 486329.3 20
  81.0138 539501 22
  83.0291 23604632 999
  89.0386 2392750 101
  109.0449 6797123 287
  133.0448 539124.9 22
//
