ACCESSION: MSBNK-Eawag-EQ01120705
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00kg-5900000000-359a2fde1203441da875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0448 C2H5N2+ 1 57.0447 1.61
  68.0132 C3H2NO+ 1 68.0131 1.27
  71.0606 C3H7N2+ 1 71.0604 2.66
  82.0289 C4H4NO+ 1 82.0287 1.78
  83.024 C3H3N2O+ 1 83.024 -0.45
  91.0542 C7H7+ 1 91.0542 -0.2
  100.0395 C4H6NO2+ 1 100.0393 1.69
  106.0412 C7H6O+ 1 106.0413 -0.84
  109.0645 C7H9O+ 1 109.0648 -2.44
  119.0493 C8H7O+ 1 119.0491 1.07
  119.0603 C7H7N2+ 1 119.0604 -0.68
  124.0508 C5H6N3O+ 1 124.0505 1.86
  139.05 C6H7N2O2+ 1 139.0502 -1.33
  149.0597 C9H9O2+ 2 149.0597 -0.24
  156.077 C6H10N3O2+ 2 156.0768 1.56
  157.0605 C6H9N2O3+ 1 157.0608 -1.99
  182.0561 C7H8N3O3+ 2 182.056 0.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0448 1063140.6 26
  68.0132 513888.8 12
  71.0606 499010.9 12
  82.0289 461779.4 11
  83.024 13336261 327
  91.0542 40630604 999
  100.0395 3688166.8 90
  106.0412 557995.4 13
  109.0645 1732404 42
  119.0493 35088976 862
  119.0603 3961291.8 97
  124.0508 971466.9 23
  139.05 6705422.5 164
  149.0597 23996186 590
  156.077 2452767.8 60
  157.0605 3377805.8 83
  182.0561 6165701.5 151
//