ACCESSION: MSBNK-BAFG-CSL2311092084
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Mesosulfuron-methyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₁N₅O₉S₂
CH$EXACT_MASS: 503.0781
CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS 208465-21-8
CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.025 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 502.0708
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0cdl-9520000000-5d5cb18332e193ed7849
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  42.0013 4.6 792
  42.0182 0.3 51
  42.0252 0.3 51
  61.9713 0.8 137
  63.9641 5.8 999
  65.0165 1.1 189
  65.999 3.3 568
  78.9735 0.5 86
  78.9865 2.1 361
  90.011 0.6 103
  93.9982 0.6 103
  105.9613 0.6 103
  107.0115 2.4 413
  108.0245 0.4 68
  122.0366 2.1 361
  139.0376 1 172
  154.0623 2.1 361
  180.9836 1.8 310
  195.0002 1 172
  209.002 5.6 964
  239.9962 0.4 68
//