ACCESSION: MSBNK-Eawag-EQ00355455
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-429
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 5.577 min
MS$FOCUSED_ION: BASE_PEAK 400.049
MS$FOCUSED_ION: PRECURSOR_M/Z 400.0488
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$SPLASH: splash10-000i-2900000000-578f9cf1f959cc17b430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.05
  65.0145 C3HN2- 1 65.0145 0.32
  66.0098 C2N3- 1 66.0098 0.08
  81.0332 C3H3N3- 1 81.0332 -0.96
  82.0411 C3H4N3- 1 82.0411 0.17
  98.036 C3H4N3O- 1 98.036 -0.13
  107.0364 C4H3N4- 1 107.0363 0.33
  109.0518 C4H5N4- 1 109.052 -1.53
  124.0392 C4H4N4O- 2 124.0391 1.02
  125.0467 C4H5N4O- 1 125.0469 -1.32
  139.0626 C5H7N4O- 2 139.0625 0.58
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0302 1695812.9 81
  65.0145 1157589.4 55
  66.0098 2385167.5 114
  81.0332 408638.8 19
  82.0411 2607360 125
  98.036 248869.1 11
  107.0364 7082266.5 340
  109.0518 854617.3 41
  124.0392 1230587 59
  125.0467 509160.1 24
  139.0626 20756688 999
//
