ACCESSION: MSBNK-Eawag-EQ01120709
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11207

CH$NAME: Bensulfuron-Methyl
CH$NAME: methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈N₄O₇S
CH$EXACT_MASS: 410.0896
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
CH$IUPAC: InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
CH$LINK: CAS 83055-99-6
CH$LINK: CHEBI 3017
CH$LINK: KEGG C10937
CH$LINK: PUBCHEM CID:54960
CH$LINK: INCHIKEY XMQFTWRPUQYINF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49630

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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 7.850 min

MS$FOCUSED_ION: BASE_PEAK 411.0967
MS$FOCUSED_ION: PRECURSOR_M/Z 411.0969
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 3.11.0.1

PK$SPLASH: splash10-014i-9000000000-03b2aa60975e4ec78891
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.11
  51.0229 C4H3+ 1 51.0229 -0.42
  56.0131 C2H2NO+ 1 56.0131 -0.44
  57.0448 C2H5N2+ 1 57.0447 0.54
  63.023 C5H3+ 1 63.0229 0.95
  65.0386 C5H5+ 1 65.0386 -0.06
  68.0132 C3H2NO+ 1 68.0131 1.04
  68.997 C3HO2+ 1 68.9971 -1.28
  69.0083 C2HN2O+ 1 69.0083 0
  77.0386 C6H5+ 1 77.0386 0.13
  78.0466 C6H6+ 1 78.0464 2.23
  83.024 C3H3N2O+ 1 83.024 0.01
  89.0388 C7H5+ 1 89.0386 2.82
  91.0542 C7H7+ 1 91.0542 0.22
  93.0085 C4HN2O+ 1 93.0083 1.73
  105.0446 C6H5N2+ 1 105.0447 -1.33
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.015 1480029.8 33
  51.0229 2843465.2 64
  56.0131 953427.3 21
  57.0448 883165.5 19
  63.023 4296042 97
  65.0386 44134100 999
  68.0132 1315364.8 29
  68.997 749817.4 16
  69.0083 1398830.5 31
  77.0386 1584388.5 35
  78.0466 926834.4 20
  83.024 2058826.5 46
  89.0388 2232099.2 50
  91.0542 14643456 331
  93.0085 1656154.9 37
  105.0446 634432.1 14
//