ACCESSION: MSBNK-BAFG-CSL23111018847
RECORD_TITLE: Fluquinconazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a59-7900000000-c7980cce8de127df6ffd
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.9969 2.2 21
  33.0134 1.9 18
  48.9831 3 29
  57.0127 28.7 285
  58.0088 1.1 10
  61.006 1.4 13
  63.0224 1 9
  64.0169 4.7 46
  72.9834 11 109
  74.0146 9.2 91
  75.0222 1.9 18
  81.0125 20.6 204
  82.0077 48.5 481
  88.0174 3.1 30
  94.0204 2.1 20
  96.983 3.7 36
  97.978 2.3 22
  99.0096 1.6 15
  100.0161 9.9 98
  108.0235 100.6 999
  108.9833 12 119
  123.9946 15.7 155
  128.9894 1.4 13
  132.9587 1.6 15
  135.994 2.5 24
  155.0273 2.5 24
  158.0389 1.8 17
  162.0321 1.4 13
  164.0003 1.9 18
  170.9622 1.7 16
  180.0233 1.9 18
  181.031 3.2 31
  182.0388 14.6 144
  183.0368 3.1 30
  189.0437 2.2 21
  207.0345 2.4 23
  209.0495 5.6 55
//