ACCESSION: MSBNK-Eawag-EQ00355403
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00kf-1900000000-feed1c782c1b7da7a6a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.4
  57.0447 C2H5N2+ 1 57.0447 -0.9
  62.9996 C2H4Cl+ 1 62.9996 -0.62
  83.024 C3H3N2O+ 1 83.024 0.03
  91.0542 C7H7+ 1 91.0542 -0.76
  100.0504 C3H6N3O+ 1 100.0505 -1.18
  113.0056 C5H5OS+ 2 113.0056 0.71
  119.0493 C8H7O+ 2 119.0491 1.41
  121.0283 C7H5O2+ 1 121.0284 -1.09
  125.0052 C6H5OS+ 1 125.0056 -2.53
  137.0054 C7H5OS+ 2 137.0056 -1.1
  141.0003 C6H5O2S+ 3 141.0005 -1.07
  141.0769 C5H9N4O+ 3 141.0771 -1.37
  165.0003 C8H5O2S+ 3 165.0005 -1.19
  166.0083 C8H6O2S+ 2 166.0083 0.13
  166.072 C6H8N5O+ 2 166.0723 -2.31
  167.0561 C6H7N4O2+ 3 167.0564 -1.32
  183.0108 C8H7O3S+ 4 183.011 -1.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 2410521.2 102
  57.0447 622298.2 26
  62.9996 2791274.8 119
  83.024 689966.8 29
  91.0542 2105549 89
  100.0504 343876.7 14
  113.0056 2038227.5 86
  119.0493 299449 12
  121.0283 6907264.5 294
  125.0052 307952.9 13
  137.0054 6799482 290
  141.0003 6330127.5 270
  141.0769 22058418 940
  165.0003 1690416.9 72
  166.0083 295125.5 12
  166.072 441796.4 18
  167.0561 23420038 999
  183.0108 1466203 62
//
