ACCESSION: MSBNK-BAFG-CSL23111019180
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-0900000000-3d1ff0572eed08bcc34a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.9972 23.9 58
  65.0127 14.1 34
  65.9966 11.9 28
  105.9583 12.4 30
  107.0106 14.7 35
  111.0656 4.4 10
  121.0193 9.8 23
  122.0343 41.2 100
  124.0487 9 21
  139.0122 7.1 17
  139.037 29.4 71
  141.0258 4.4 10
  142.0099 4.7 11
  154.0611 411.2 999
  159.0163 20.4 49
  161.0318 101.6 246
  162.0172 68.3 165
  164.0315 15.3 37
  179.0553 39.6 96
  187.0131 11.6 28
  224.9915 4.3 10
  250.9727 44.4 107
//