ACCESSION: MSBNK-Eawag-EQ00349804
RECORD_TITLE: Tribenuron-methyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a59-9700000000-00a5e96dad0d5533be17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.9
  57.0446 C2H5N2+ 1 57.0447 -1.84
  58.0286 C2H4NO+ 1 58.0287 -3.23
  71.0602 C3H7N2+ 1 71.0604 -2.39
  77.0385 C6H5+ 1 77.0386 -0.95
  79.054 C6H7+ 1 79.0542 -2.31
  81.0446 C4H5N2+ 1 81.0447 -1.93
  82.0399 C3H4N3+ 1 82.04 -1.29
  83.0238 C3H3N2O+ 1 83.024 -2.27
  90.0338 C6H4N+ 1 90.0338 -0.48
  95.0489 C6H7O+ 1 95.0491 -2.64
  96.0553 C4H6N3+ 1 96.0556 -3.74
  114.0659 C4H8N3O+ 1 114.0662 -2.3
  124.0503 C5H6N3O+ 1 124.0505 -2.15
  125.0344 C5H5N2O2+ 1 125.0346 -1.12
  135.0438 C8H7O2+ 2 135.0441 -2.24
  138.0659 C6H8N3O+ 1 138.0662 -2.42
  140.0453 C5H6N3O2+ 1 140.0455 -1.16
  155.0924 C6H11N4O+ 1 155.0927 -2.23
  181.0715 C7H9N4O2+ 2 181.072 -2.87
  199.0054 C14HNO+ 3 199.0053 0.91
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0494 10832886 728
  57.0446 5233743 352
  58.0286 1144709.9 77
  71.0602 4128304.2 277
  77.0385 1336063.5 89
  79.054 824729 55
  81.0446 3669545 246
  82.0399 737298.9 49
  83.0238 9896517 665
  90.0338 396140.2 26
  95.0489 851823.3 57
  96.0553 860641.1 57
  114.0659 2163836.8 145
  124.0503 675933.4 45
  125.0344 529635.7 35
  135.0438 6659129.5 447
  138.0659 1111749.1 74
  140.0453 785876.8 52
  155.0924 14850638 999
  181.0715 4524906.5 304
  199.0054 1526981 102
//
