ACCESSION: MSBNK-Eawag-EQ01120708
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-7e17b7b78cf110bbba88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.34
  51.0229 C4H3+ 1 51.0229 -0.87
  56.0131 C2H2NO+ 1 56.0131 0.51
  57.0446 C2H5N2+ 1 57.0447 -1.33
  63.0229 C5H3+ 1 63.0229 -0.92
  65.0386 C5H5+ 1 65.0386 -0.41
  68.0134 C3H2NO+ 1 68.0131 4.41
  68.9971 C3HO2+ 1 68.9971 0.16
  69.0083 C2HN2O+ 1 69.0083 -0.88
  77.0386 C6H5+ 1 77.0386 -0.06
  78.0461 C6H6+ 1 78.0464 -3.34
  82.0287 C4H4NO+ 1 82.0287 -0.36
  83.024 C3H3N2O+ 1 83.024 -0.45
  89.0388 C7H5+ 1 89.0386 2.22
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0084 C4HN2O+ 1 93.0083 0.17
  105.0449 C6H5N2+ 2 105.0447 1.79
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.015 406601.4 8
  51.0229 1247287.4 26
  56.0131 1104614 23
  57.0446 1072847.8 22
  63.0229 1893557.8 39
  65.0386 47846692 999
  68.0134 1593341.6 33
  68.9971 789487.6 16
  69.0083 1318288.2 27
  77.0386 1823717.9 38
  78.0461 660982.4 13
  82.0287 553884 11
  83.024 4447003 92
  89.0388 1379380.5 28
  91.0542 40487592 845
  93.0084 2213060 46
  105.0449 433803.4 9
//