ACCESSION: MSBNK-Eawag-EQ01120704
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00l2-1900000000-c41612485a3a35e239f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.024 C3H3N2O+ 1 83.024 0.46
  91.0542 C7H7+ 1 91.0542 -0.04
  100.0392 C4H6NO2+ 1 100.0393 -0.9
  106.0415 C7H6O+ 1 106.0413 2.11
  109.0648 C7H9O+ 1 109.0648 0.5
  119.0492 C8H7O+ 1 119.0491 0.82
  119.0601 C7H7N2+ 1 119.0604 -2.35
  134.0598 C8H8NO+ 2 134.06 -2
  139.05 C6H7N2O2+ 1 139.0502 -1.77
  149.0597 C9H9O2+ 2 149.0597 0.07
  156.0765 C6H10N3O2+ 1 156.0768 -1.37
  157.0609 C6H9N2O3+ 2 157.0608 1.02
  182.0561 C7H8N3O3+ 2 182.056 0.2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.024 7640695 131
  91.0542 13869644 238
  100.0392 2956875 50
  106.0415 397778.2 6
  109.0648 991596.8 17
  119.0492 34857976 600
  119.0601 2327918 40
  134.0598 1108971.8 19
  139.05 4776001 82
  149.0597 57991772 999
  156.0765 6136573.5 105
  157.0609 3174901.8 54
  182.0561 22124060 381
//