ACCESSION: MSBNK-Eawag-EQ00355404
RECORD_TITLE: Triasulfuron; 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 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 60 % (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$SPLASH: splash10-00kf-4900000000-6b8781d5151169490e30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.15
  57.0447 C2H5N2+ 1 57.0447 -1.3
  58.0287 C2H4NO+ 1 58.0287 -0.87
  62.9995 C2H4Cl+ 1 62.9996 -1.34
  65.0384 C5H5+ 1 65.0386 -2.07
  69.0083 C2HN2O+ 1 69.0083 -0.97
  77.0384 C6H5+ 1 77.0386 -2.44
  83.0239 C3H3N2O+ 1 83.024 -0.8
  85.0394 C3H5N2O+ 1 85.0396 -2.79
  91.0541 C7H7+ 1 91.0542 -1.51
  95.0492 C6H7O+ 2 95.0491 0.81
  97.0106 C5H5S+ 1 97.0106 -0.04
  100.0504 C3H6N3O+ 1 100.0505 -1.26
  109.0106 C6H5S+ 1 109.0106 -0.23
  113.0054 C5H5OS+ 1 113.0056 -1.45
  119.0492 C8H7O+ 2 119.0491 0.51
  119.0603 C7H7N2+ 1 119.0604 -0.86
  120.0569 C8H8O+ 2 120.057 -0.33
  121.0282 C7H5O2+ 1 121.0284 -1.72
  125.0055 C6H5OS+ 2 125.0056 -0.57
  125.0152 C7H6Cl+ 1 125.0153 -0.29
  129.0102 C6H6ClO+ 2 129.0102 0.49
  137.0053 C7H5OS+ 1 137.0056 -1.88
  139.0058 C6H4ClN2+ 4 139.0058 0.66
  141.0002 C6H5O2S+ 2 141.0005 -1.83
  141.0769 C5H9N4O+ 2 141.0771 -1.59
  167.0561 C6H7N4O2+ 3 167.0564 -1.5
  183.0116 C8H7O3S+ 2 183.011 2.87
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0494 8339674.5 605
  57.0447 2321365.8 168
  58.0287 2146924.5 155
  62.9995 5060811 367
  65.0384 1012645.2 73
  69.0083 1393552.1 101
  77.0384 608397.6 44
  83.0239 2502645 181
  85.0394 604792.1 43
  91.0541 5738255.5 416
  95.0492 260852.2 18
  97.0106 349020.9 25
  100.0504 834927.1 60
  109.0106 563572.7 40
  113.0054 4722307 342
  119.0492 519115.7 37
  119.0603 268445.6 19
  120.0569 784586.1 56
  121.0282 5591225 405
  125.0055 474113.1 34
  125.0152 275687.8 20
  129.0102 193602 14
  137.0053 9457651 686
  139.0058 268332.7 19
  141.0002 3095245 224
  141.0769 13764913 999
  167.0561 13699292 994
  183.0116 447302.8 32
//
