ACCESSION: MSBNK-Eawag-EQ00355402
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 30%; 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 3554
CH$NAME: Triasulfuron
CH$NAME: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16ClN5O5S
CH$EXACT_MASS: 401.0560673
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl
CH$IUPAC: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
CH$LINK: CAS 86725-08-8
CH$LINK: CHEBI 9673
CH$LINK: KEGG C10961
CH$LINK: PUBCHEM CID:73282
CH$LINK: INCHIKEY XOPFESVZMSQIKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66025
AC$INSTRUMENT: Exploris 240 Thermo Scientific
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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431
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 5.566 min
MS$FOCUSED_ION: BASE_PEAK 402.063
MS$FOCUSED_ION: PRECURSOR_M/Z 402.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014l-0900000000-18bdf089ac2a63ef9ffd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9995 C2H4Cl+ 1 62.9996 -1.77
  121.0283 C7H5O2+ 2 121.0284 -0.78
  137.0054 C7H5OS+ 1 137.0056 -1.54
  141.0003 C6H5O2S+ 3 141.0005 -1.29
  141.0769 C5H9N4O+ 3 141.0771 -1.37
  165.0001 C8H5O2S+ 2 165.0005 -2.3
  166.0726 C6H8N5O+ 2 166.0723 1.82
  167.0561 C6H7N4O2+ 3 167.0564 -1.32
  183.0106 C8H7O3S+ 4 183.011 -2.55
  218.9875 C8H8ClO3S+ 3 218.9877 -1.05
  236.998 C8H10ClO4S+ 4 236.9983 -1.14
  402.0635 C14H17ClN5O5S+ 1 402.0633 0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9995 465163 11
  121.0283 5613310.5 134
  137.0054 3621993.5 86
  141.0003 6372503.5 152
  141.0769 29224190 700
  165.0001 1951730.2 46
  166.0726 460735.9 11
  167.0561 41675508 999
  183.0106 1487274 35
  218.9875 4187428.8 100
  236.998 3784350 90
  402.0635 1378476.4 33
//
