ACCESSION: MSBNK-Eawag-EQ00355407
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-066r-9000000000-5ff248d3efc64d0b7ca2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.05
  56.0494 C3H6N+ 1 56.0495 -0.95
  57.0446 C2H5N2+ 1 57.0447 -1.44
  58.0287 C2H4NO+ 1 58.0287 -1.46
  62.9995 C2H4Cl+ 1 62.9996 -1.64
  63.0229 C5H3+ 1 63.0229 0.25
  65.0385 C5H5+ 1 65.0386 -1.6
  68.0243 C2H2N3+ 1 68.0243 -0.99
  69.0082 C2HN2O+ 1 69.0083 -1.3
  75.0228 C6H3+ 1 75.0229 -1.65
  77.0385 C6H5+ 1 77.0386 -0.95
  81.0332 C5H5O+ 1 81.0335 -3.22
  83.0238 C3H3N2O+ 1 83.024 -2.36
  91.0541 C7H7+ 1 91.0542 -1.93
  102.0462 C8H6+ 2 102.0464 -1.6
  105.0447 C6H5N2+ 1 105.0447 0.11
  109.0103 C6H5S+ 1 109.0106 -2.82
  113.0058 C5H5OS+ 2 113.0056 2.06
  137.0054 C7H5OS+ 2 137.0056 -1.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 880028.9 91
  56.0494 5092399.5 528
  57.0446 1827727.1 189
  58.0287 4747874 492
  62.9995 3179837.8 329
  63.0229 338540.5 35
  65.0385 9633278 999
  68.0243 495052.6 51
  69.0082 4356879.5 451
  75.0228 1926849.4 199
  77.0385 1093688.8 113
  81.0332 607673.4 63
  83.0238 1097565.9 113
  91.0541 4451094 461
  102.0462 361687.3 37
  105.0447 331046.6 34
  109.0103 1208952.4 125
  113.0058 375318.7 38
  137.0054 1753871 181
//
