ACCESSION: MSBNK-Eawag-EQ00349805
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-425
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$SPLASH: splash10-0a59-9200000000-e26e80c14c73af893117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.83
  57.0446 C2H5N2+ 1 57.0447 -1.77
  58.0286 C2H4NO+ 1 58.0287 -2.25
  71.0603 C3H7N2+ 1 71.0604 -1.75
  77.0384 C6H5+ 1 77.0386 -1.74
  79.0541 C6H7+ 1 79.0542 -1.25
  81.0446 C4H5N2+ 1 81.0447 -1.84
  82.0399 C3H4N3+ 1 82.04 -0.82
  83.0238 C3H3N2O+ 1 83.024 -1.9
  85.0396 C3H5N2O+ 1 85.0396 -0.54
  90.0335 C6H4N+ 1 90.0338 -3.61
  92.0256 C6H4O+ 1 92.0257 -0.56
  95.0489 C6H7O+ 1 95.0491 -2.4
  95.0608 C5H7N2+ 1 95.0604 4.07
  101.0343 C3H5N2O2+ 1 101.0346 -2.41
  105.0447 C6H5N2+ 1 105.0447 -0.4
  114.0659 C4H8N3O+ 1 114.0662 -2.1
  120.0204 C7H4O2+ 1 120.0206 -1.66
  125.0347 C5H5N2O2+ 1 125.0346 0.89
  135.0439 C8H7O2+ 2 135.0441 -1.11
  155.0923 C6H11N4O+ 1 155.0927 -2.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0494 9589025 763
  57.0446 8473658 674
  58.0286 3052751.5 243
  71.0603 4034949.8 321
  77.0384 2597278.2 206
  79.0541 876994.5 69
  81.0446 3770686.2 300
  82.0399 1484053 118
  83.0238 12542941 999
  85.0396 371536.5 29
  90.0335 1075351.9 85
  92.0256 838489.8 66
  95.0489 1714857.4 136
  95.0608 260100.5 20
  101.0343 315931.8 25
  105.0447 1151247.5 91
  114.0659 1793295.5 142
  120.0204 391632.3 31
  125.0347 321821 25
  135.0439 3458136.5 275
  155.0923 4077163.8 324
//
