ACCESSION: MSBNK-Eawag-EQ01120753
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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 7.818 min

MS$FOCUSED_ION: BASE_PEAK 409.0823
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0823
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$SPLASH: splash10-0udi-0900000000-58ee822669fb506b2c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.15
  65.9986 C3NO- 1 65.9985 0.98
  90.0097 C4N3- 1 90.0098 -1.09
  97.0406 C4H5N2O- 1 97.0407 -1.92
  102.0349 C7H4N- 1 102.0349 -0.67
  107.0126 C4HN3O- 1 107.0125 1.06
  120.0455 C7H6NO- 1 120.0455 -0.29
  122.036 C5H4N3O- 1 122.036 0.44
  124.0517 C5H6N3O- 1 124.0516 0.48
  130.0297 C8H4NO- 2 130.0298 -0.82
  132.0453 C8H6NO- 2 132.0455 -1.08
  139.0388 C5H5N3O2- 1 139.0387 0.52
  154.062 C6H8N3O2- 1 154.0622 -1.25
  196.0074 C8H6NO3S- 2 196.0074 0.07
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0145 1186057.8 50
  65.9986 313603.7 13
  90.0097 150865.2 6
  97.0406 195415.5 8
  102.0349 1383208.2 58
  107.0126 261929.3 11
  120.0455 359544 15
  122.036 1477498.2 62
  124.0517 335783.8 14
  130.0297 309436.1 13
  132.0453 1740702.6 73
  139.0388 1042617.9 43
  154.062 23674670 999
  196.0074 4102257.5 173
//