ACCESSION: MSBNK-BAFG-CSL23111019104
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Foramsulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.1114
CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 8.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 451.1041
MS$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$SPLASH: splash10-00kf-9700000000-793b0c9e454d014be38f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.0153 1 20
  41.9992 48.2 999
  61.9706 1.2 24
  64.0066 0.8 16
  65.0144 5.8 120
  65.9988 15.1 312
  77.9664 1 20
  82.0151 0.7 14
  88.0175 0.5 10
  89.0284 0.8 16
  90.0075 1.3 26
  90.036 0.9 18
  92.0142 1.4 29
  105.9609 1 20
  107.0117 10.7 221
  107.0585 0.6 12
  108.0223 0.6 12
  115.0323 1.2 24
  116.0149 5.2 107
  117.0464 1.6 33
  118.03 5.9 122
  119.0307 0.7 14
  120.0469 0.8 16
  122.0358 12.5 259
  124.0546 0.8 16
  133.0403 1.2 24
  134.0235 1.2 24
  135.054 0.5 10
  139.0381 5 103
  143.0237 0.9 18
  144.0546 1.1 22
  144.0666 0.6 12
  145.044 1.1 22
  154.064 3.3 68
  159.0235 2.1 43
  160.0091 1.1 22
  161.0711 0.5 10
  172.0303 0.6 12
  172.0547 0.5 10
  195.9962 2.1 43
  209.0216 0.6 12
  222.9762 0.9 18
  222.9905 0.8 16
  224.9973 1.2 24
  236.0163 2.9 60
  268.0348 1.3 26
//