ACCESSION: MSBNK-Eawag-EQ00355406
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0cdl-9300000000-01f5a1cc1ff9fb96f6dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.15
  58.0287 C2H4NO+ 1 58.0287 -1.2
  62.9995 C2H4Cl+ 1 62.9996 -1.1
  65.0385 C5H5+ 1 65.0386 -1.6
  69.0083 C2HN2O+ 1 69.0083 -1.19
  75.0229 C6H3+ 1 75.0229 -0.53
  77.0384 C6H5+ 1 77.0386 -2.24
  81.0335 C5H5O+ 1 81.0335 0.08
  83.0239 C3H3N2O+ 1 83.024 -1.44
  85.0107 C4H5S+ 1 85.0106 0.35
  91.0541 C7H7+ 1 91.0542 -1.51
  95.0491 C6H7O+ 1 95.0491 -0.8
  98.9996 C5H4Cl+ 1 98.9996 -0.46
  100.0506 C3H6N3O+ 2 100.0505 0.87
  109.0106 C6H5S+ 1 109.0106 -0.02
  109.0285 C6H5O2+ 2 109.0284 1.2
  113.0053 C5H5OS+ 1 113.0056 -2.6
  119.0493 C8H7O+ 2 119.0491 1.09
  120.0567 C8H8O+ 2 120.057 -2.36
  121.0282 C7H5O2+ 1 121.0284 -1.97
  137.0054 C7H5OS+ 1 137.0056 -1.54
  139.0057 C6H4ClN2+ 3 139.0058 -0.66
  141.0768 C5H9N4O+ 2 141.0771 -1.91
  167.0561 C6H7N4O2+ 3 167.0564 -1.23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0494 6583779.5 942
  58.0287 4749237.5 679
  62.9995 4442865.5 635
  65.0385 5265676.5 753
  69.0083 3289054 470
  75.0229 482531.5 69
  77.0384 1116953.2 159
  81.0335 409244.1 58
  83.0239 2407939 344
  85.0107 196852.2 28
  91.0541 6980681.5 999
  95.0491 708625.7 101
  98.9996 399465.5 57
  100.0506 385581.8 55
  109.0106 1360364.6 194
  109.0285 328077.1 46
  113.0053 1845155 264
  119.0493 289846.3 41
  120.0567 583465.1 83
  121.0282 2517460.8 360
  137.0054 4101828.5 587
  139.0057 590565.9 84
  141.0768 1368814.4 195
  167.0561 691555.8 98
//
