ACCESSION: MSBNK-Eawag-EQ01120754
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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$SPLASH: splash10-0udi-2900000000-94eb84c0dada67a37208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9626 O2S- 1 63.9624 1.69
  65.0145 C3HN2- 1 65.0145 0.32
  65.9985 C3NO- 1 65.9985 -0.4
  82.0171 C3H2N2O- 1 82.0173 -1.38
  90.0101 C4N3- 1 90.0098 3.48
  97.0408 C4H5N2O- 1 97.0407 0.6
  102.0348 C7H4N- 1 102.0349 -1.12
  107.0124 C4HN3O- 1 107.0125 -1.22
  120.0453 C7H6NO- 1 120.0455 -1.24
  122.0361 C5H4N3O- 1 122.036 0.57
  124.0515 C5H6N3O- 1 124.0516 -0.88
  130.0299 C8H4NO- 1 130.0298 0.23
  132.0455 C8H6NO- 2 132.0455 -0.15
  139.0385 C5H5N3O2- 1 139.0387 -1.35
  154.062 C6H8N3O2- 1 154.0622 -1.45
  196.0073 C8H6NO3S- 2 196.0074 -0.4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.9626 148995.3 12
  65.0145 2969835.5 248
  65.9985 1729717.8 144
  82.0171 275784.4 23
  90.0101 388004.1 32
  97.0408 343636.1 28
  102.0348 1149809.6 96
  107.0124 1190518 99
  120.0453 189308 15
  122.0361 3296473.2 275
  124.0515 636670.8 53
  130.0299 181345.1 15
  132.0455 1453229.1 121
  139.0385 2469646.5 206
  154.062 11941452 999
  196.0073 1983896.9 165
//