ACCESSION: MSBNK-BAFG-CSL23111019182
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0l6r-3900000000-66a1f05686bdac109684
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  40.0061 1.8 21
  41.0125 4.1 48
  41.9972 23.8 284
  50.0011 1.2 14
  64.0051 2 23
  65.0124 27.2 325
  65.9969 45.8 547
  74.0015 3.1 37
  77.9636 1.4 16
  82.0148 4 47
  87.9973 3.4 40
  89.0127 1 11
  90.0077 4.5 53
  91.0274 1.8 21
  94.0066 1.1 13
  97.0364 2.3 27
  98.0256 0.9 10
  101.0145 0.9 10
  107.0107 48.8 583
  108.0199 3.4 40
  109.0245 3.1 37
  111.0645 1.3 15
  114.0155 2.1 25
  121.019 13.3 158
  122.0343 80 955
  124.0495 8.2 97
  139.0129 3.4 40
  139.0368 44.7 534
  141.026 4.4 52
  142.0098 8.1 96
  154.0616 83.6 999
  159.0156 1.1 13
  161.0311 15.8 188
  162.016 17.4 207
  163.0253 1 11
  164.0337 4.1 48
//