ACCESSION: MSBNK-BAFG-CSL23111019181
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; 50 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$NAME: Flazasulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₃H₁₂F₃N₅O₅S
CH$EXACT_MASS: 407.0511
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
CH$LINK: CAS 104040-78-0
CH$LINK: INCHIKEY HWATZEJQIXKWQS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 11.145 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 406.0438
MS$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$SPLASH: splash10-0udi-1900000000-034b19ea2c6367bbf484
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.0139 2.5 15
  41.9974 21.6 129
  65.0124 20.6 123
  65.9964 27.5 165
  82.0154 2.5 15
  87.9979 1.8 10
  90.0081 4.4 26
  97.0386 3.5 21
  105.9581 1.8 10
  107.0107 31.9 191
  109.0274 1.7 10
  111.0658 1.8 10
  121.019 12.9 77
  122.0344 64.6 387
  124.0494 8.8 52
  139.0096 4.3 25
  139.0376 46.5 279
  141.0274 5.3 31
  142.0108 5.2 31
  154.0614 166.5 999
  159.0176 4.7 28
  161.0311 36.7 220
  162.0161 30.6 183
  164.0329 8.4 50
  179.0545 4.9 29
  250.9719 1.8 10
//