ACCESSION: MSBNK-BAFG-CSL23111018841
RECORD_TITLE: Fluquinconazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-05ai-9100000000-ade5523b32db253d754f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  30.9977 5.1 272
  33.0128 1.1 58
  37.0067 1.9 101
  38.0149 0.5 26
  39.0224 0.6 32
  46.9673 1.2 64
  48.983 1.5 80
  50.0148 1.5 80
  57.0132 15.3 817
  58.0081 2.5 133
  59.9988 0.6 32
  61.0066 4.8 256
  62.0027 0.8 42
  62.014 1.6 85
  63.0215 0.9 48
  64.0167 4.8 256
  68.0043 0.5 26
  72.9833 5.1 272
  73.0055 3.5 186
  74.0144 16.1 860
  75.008 0.5 26
  75.0218 1.4 74
  76.018 0.6 32
  81.0123 5.2 277
  82.0082 18.7 999
  82.9424 1.1 58
  83.9745 0.8 42
  84.983 0.5 26
  87.0104 1.2 64
  88.0182 1.5 80
  94.0201 0.6 32
  96.9829 0.8 42
  97.9791 0.6 32
  99.0089 7.4 395
  100.0174 4.2 224
  105.0113 0.5 26
  106.0088 0.8 42
  107.0284 0.6 32
  108.024 2.9 154
  108.9819 1.3 69
  132.9582 0.6 32
  135.0106 0.6 32
  155.024 0.7 37
  180.0189 0.6 32
  182.0396 0.6 32
//