ACCESSION: MSBNK-Eawag-EQ00355405
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0btc-9600000000-84e5f7976eaaa094a00d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0447 C2H5N2+ 1 57.0447 -0.7
  58.0287 C2H4NO+ 1 58.0287 -0.6
  62.9995 C2H4Cl+ 1 62.9996 -1.64
  65.0385 C5H5+ 1 65.0386 -1.48
  69.0082 C2HN2O+ 1 69.0083 -1.64
  77.0385 C6H5+ 1 77.0386 -0.95
  81.0335 C5H5O+ 1 81.0335 -0.39
  83.0239 C3H3N2O+ 1 83.024 -0.8
  85.0395 C3H5N2O+ 1 85.0396 -1.35
  91.0541 C7H7+ 1 91.0542 -1.17
  95.0489 C6H7O+ 1 95.0491 -2.32
  100.0504 C3H6N3O+ 1 100.0505 -1.64
  102.0464 C8H6+ 1 102.0464 0.34
  109.0104 C6H5S+ 1 109.0106 -2.47
  113.0054 C5H5OS+ 1 113.0056 -1.66
  120.0569 C8H8O+ 2 120.057 -0.14
  121.0283 C7H5O2+ 1 121.0284 -1.22
  137.0054 C7H5OS+ 2 137.0056 -1.43
  141.0769 C5H9N4O+ 3 141.0771 -1.26
  167.056 C6H7N4O2+ 3 167.0564 -2.05
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0494 7354526.5 999
  57.0447 3122588.2 424
  58.0287 3639576.2 494
  62.9995 4214544 572
  65.0385 2826610.2 383
  69.0082 2155519.5 292
  77.0385 906212.5 123
  81.0335 157606.8 21
  83.0239 2505730.5 340
  85.0395 633339 86
  91.0541 6765745.5 919
  95.0489 639522 86
  100.0504 796155.4 108
  102.0464 260946.2 35
  109.0104 1181890 160
  113.0054 3690400.8 501
  120.0569 660022.2 89
  121.0283 3276620.8 445
  137.0054 5968052.5 810
  141.0769 4492105.5 610
  167.056 3286100.2 446
//
