ACCESSION: MSBNK-Eawag-EQ01120755
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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$SPLASH: splash10-0gi0-4900000000-078691d94d06c031a123
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 0.09
  65.9985 C3NO- 1 65.9985 -0.06
  78.9734 HNO2S- 1 78.9733 0.36
  82.0172 C3H2N2O- 1 82.0173 -0.64
  90.01 C4N3- 1 90.0098 2.21
  97.0407 C4H5N2O- 1 97.0407 -0.42
  102.035 C7H4N- 1 102.0349 0.82
  107.0126 C4HN3O- 1 107.0125 0.63
  109.0282 C4H3N3O- 1 109.0282 -0.02
  122.036 C5H4N3O- 1 122.036 0.19
  124.0516 C5H6N3O- 1 124.0516 -0.14
  130.0295 C8H4NO- 2 130.0298 -2.7
  132.0455 C8H6NO- 2 132.0455 -0.27
  139.0385 C5H5N3O2- 1 139.0387 -1.35
  154.062 C6H8N3O2- 1 154.0622 -1.55
  196.0071 C8H6NO3S- 2 196.0074 -1.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0145 2737920.8 785
  65.9985 3292553.8 945
  78.9734 90694.8 26
  82.0172 453427 130
  90.01 340195.5 97
  97.0407 176304 50
  102.035 841065.6 241
  107.0126 2333923.2 669
  109.0282 134587.3 38
  122.036 3480660 999
  124.0516 354459.2 101
  130.0295 95567.9 27
  132.0455 741778.4 212
  139.0385 1945162.1 558
  154.062 3178700.2 912
  196.0071 491699.1 141
//