ACCESSION: MSBNK-Eawag-EQ00355408
RECORD_TITLE: Triasulfuron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-066r-9000000000-215e030362315bf5c929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.78
  51.0229 C4H3+ 1 51.0229 -0.9
  53.0387 C4H5+ 1 53.0386 2.32
  56.0494 C3H6N+ 1 56.0495 -1.29
  57.0446 C2H5N2+ 1 57.0447 -1.9
  58.0286 C2H4NO+ 1 58.0287 -1.66
  62.9995 C2H4Cl+ 1 62.9996 -2.07
  63.0229 C5H3+ 1 63.0229 -1.15
  65.0385 C5H5+ 1 65.0386 -1.48
  68.0241 C2H2N3+ 1 68.0243 -2.56
  69.0082 C2HN2O+ 1 69.0083 -1.41
  75.0228 C6H3+ 1 75.0229 -1.04
  77.0386 C6H5+ 1 77.0386 -0.06
  83.024 C3H3N2O+ 1 83.024 -0.34
  91.0541 C7H7+ 1 91.0542 -1.51
  109.0107 C6H5S+ 1 109.0106 0.54
  137.0055 C7H5OS+ 2 137.0056 -0.09
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 508703.3 61
  51.0229 1666135.6 203
  53.0387 223024.9 27
  56.0494 3009272.2 366
  57.0446 888115.8 108
  58.0286 2560615 312
  62.9995 2107731 256
  63.0229 871454.1 106
  65.0385 8197729.5 999
  68.0241 776827.5 94
  69.0082 4511572.5 549
  75.0228 2521459.5 307
  77.0386 860299.6 104
  83.024 461590.5 56
  91.0541 2235278.2 272
  109.0107 539639.6 65
  137.0055 483976.2 58
//
