ACCESSION: MSBNK-Eawag-EQ00349806
RECORD_TITLE: Tribenuron-methyl; 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-425
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 6.962 min
MS$FOCUSED_ION: BASE_PEAK 396.0963
MS$FOCUSED_ION: PRECURSOR_M/Z 396.0972
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$SPLASH: splash10-0a59-9000000000-a09d3079188c6256998b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.82
  53.0386 C4H5+ 1 53.0386 0.53
  56.0494 C3H6N+ 1 56.0495 -1.83
  57.0446 C2H5N2+ 1 57.0447 -2.17
  58.0287 C2H4NO+ 1 58.0287 -1.53
  71.0602 C3H7N2+ 1 71.0604 -1.96
  77.0384 C6H5+ 1 77.0386 -1.74
  79.0542 C6H7+ 1 79.0542 0.1
  81.0445 C4H5N2+ 1 81.0447 -2.4
  82.0398 C3H4N3+ 1 82.04 -2.22
  83.0238 C3H3N2O+ 1 83.024 -2.36
  90.0336 C6H4N+ 1 90.0338 -2.51
  92.0254 C6H4O+ 1 92.0257 -2.46
  95.049 C6H7O+ 1 95.0491 -1.2
  96.0554 C4H6N3+ 1 96.0556 -1.91
  105.0447 C6H5N2+ 1 105.0447 -0.33
  114.066 C4H8N3O+ 1 114.0662 -1.77
  135.0438 C8H7O2+ 2 135.0441 -1.9
  155.0922 C6H11N4O+ 1 155.0927 -3.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.023 364232 34
  53.0386 300965.6 28
  56.0494 7668489.5 721
  57.0446 8711913 819
  58.0287 3722004 350
  71.0602 2740706.2 257
  77.0384 3919662.5 368
  79.0542 326052.4 30
  81.0445 2851630.5 268
  82.0398 2016156.6 189
  83.0238 10615436 999
  90.0336 2041254.5 192
  92.0254 2252933.8 212
  95.049 2513663.5 236
  96.0554 785578.8 73
  105.0447 1490165 140
  114.066 763266.4 71
  135.0438 1048927.2 98
  155.0922 727494.9 68
//
