ACCESSION: MSBNK-BAFG-CSL23111018846
RECORD_TITLE: Fluquinconazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a59-9600000000-8095774c863c862efcf2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  30.9976 2.9 42
  33.0135 1.5 21
  37.0059 0.9 13
  39.0225 0.9 13
  48.9831 2.9 42
  57.0131 32.6 475
  58.0085 1.6 23
  61.0067 1.6 23
  62.0157 1.2 17
  63.0222 1.3 18
  64.0177 5.4 78
  72.9832 12 175
  73.0055 0.8 11
  73.977 0.7 10
  74.0144 13 189
  75.0229 2 29
  81.0131 18.9 275
  82.0083 53.7 783
  82.9439 1 14
  83.0278 1.1 16
  88.0166 3.6 52
  94.0211 2.1 30
  96.9837 3 43
  97.9788 2.7 39
  99.0099 2.3 33
  100.0172 12 175
  108.0236 68.5 999
  108.984 9.2 134
  123.9942 7.5 109
  128.9885 1 14
  131.0289 0.7 10
  132.9602 1.6 23
  135.9947 1.5 21
  155.0295 2.9 42
  156.0263 1.9 27
  158.04 0.9 13
  162.035 1.1 16
  164.0004 1.1 16
  180.0234 1.7 24
  181.0321 2 29
  182.0384 9.1 132
  183.0357 1.6 23
  189.0438 1.3 18
  207.0356 1.5 21
  209.0527 1.8 26
  216.0015 0.7 10
//