ACCESSION: MSBNK-BAFG-CSL23111019183
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-06di-6900000000-3002d7c5a7263131b61d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  40.0059 2 34
  41.0133 6.3 108
  41.9972 18.2 312
  50.0012 0.9 15
  64.0042 4.1 70
  65.013 20.8 357
  65.9965 58.2 999
  74.0017 2.5 42
  77.9629 1.6 27
  82.0155 4 68
  87.9977 2.3 39
  89.0132 1.5 25
  90.0069 3.8 65
  91.0278 2.1 36
  94.0077 1.1 18
  97.0381 1.2 20
  98.0202 0.9 15
  101.0108 1.7 29
  107.011 46.7 801
  108.0198 2.8 48
  109.0257 3.4 58
  114.0116 0.8 13
  121.0203 5.6 96
  122.0344 55 944
  124.049 3.3 56
  139.0382 22.8 391
  141.0251 2.2 37
  142.0091 5.4 92
  154.0599 21.7 372
  161.032 3.1 53
  162.0165 5.2 89
  163.0255 0.6 10
  164.0319 0.8 13
//