ACCESSION: MSBNK-BAFG-CSL23111018837
RECORD_TITLE: Fluquinconazole; 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$NAME: Fluquinconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₈Cl₂FN₅O
CH$EXACT_MASS: 375.009
CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
CH$LINK: CAS 136426-54-5
CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N

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

MS$FOCUSED_ION: PRECURSOR_M/Z 376.0163
MS$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$SPLASH: splash10-0a4i-2910000000-1fb9ea70bbca97d79d5c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0132 14.9 73
  72.9828 7.3 36
  74.0139 3.8 18
  81.0127 15.7 77
  82.0081 29.6 146
  88.0163 2.5 12
  96.9826 4.8 23
  97.9774 2.1 10
  100.0166 2.8 13
  108.0238 201.3 999
  108.9823 9.2 45
  123.9939 43.1 213
  128.988 2.7 13
  132.959 2.4 11
  144.96 2.1 10
  163.9998 2.3 11
  170.9626 5.9 29
  181.0307 2.5 12
  182.0394 11.9 59
  183.0347 2.8 13
  207.0352 2.2 10
  208.0413 3 14
  209.0495 27.3 135
  216.0016 2.7 13
  224.0617 4 19
  237.0439 2.7 13
  244.0206 8.9 44
  251.978 2.1 10
  272.0156 4.6 22
//