ACCESSION: MSBNK-Eawag-EQ00349855
RECORD_TITLE: Tribenuron-methyl; 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 3498
CH$NAME: Tribenuron-methyl
CH$NAME: methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17N5O6S
CH$EXACT_MASS: 395.0899543
CH$SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
CH$LINK: CAS 101200-48-0
CH$LINK: CHEBI 9678
CH$LINK: KEGG C10962
CH$LINK: PUBCHEM CID:153909
CH$LINK: INCHIKEY VLCQZHSMCYCDJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 135649
AC$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 50-423
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 6.973 min
MS$FOCUSED_ION: BASE_PEAK 394.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 394.0827
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$SPLASH: splash10-0zfr-6900000000-54e3be1615a2de765ad1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.71
  65.0145 C3HN2- 1 65.0145 -0.97
  97.0407 C4H5N2O- 1 97.0407 -0.58
  123.0311 C4H3N4O- 1 123.0312 -1.08
  123.0675 C5H7N4- 1 123.0676 -0.59
  137.0467 C5H5N4O- 1 137.0469 -1.07
  138.0548 C5H6N4O- 1 138.0547 0.81
  139.0623 C5H7N4O- 1 139.0625 -1.51
  153.0781 C6H9N4O- 1 153.0782 -0.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0301 2396072.5 703
  65.0145 270476.1 79
  97.0407 82943.2 24
  123.0311 130569.8 38
  123.0675 87963.7 25
  137.0467 100025.2 29
  138.0548 169594.9 49
  139.0623 127831 37
  153.0781 3400909.8 999
//
