ACCESSION: MSBNK-BAFG-CSL23111018849
RECORD_TITLE: Fluquinconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-05ai-9200000000-e4073440842a782c5f16
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  30.9976 4.3 129
  33.014 1.9 57
  37.0072 1.8 54
  39.023 0.6 18
  46.9689 1 30
  48.9837 2.1 63
  50.0135 0.5 15
  57.0131 27.3 819
  58.008 2.2 66
  59.9996 0.5 15
  61.0066 2.8 84
  62.0147 1.5 45
  63.0228 0.9 27
  64.0173 5.7 171
  68.0043 1.3 39
  72.9833 7.7 231
  73.0071 2.3 69
  73.9771 0.4 12
  74.0145 17.5 525
  75.0097 0.6 18
  75.023 2.6 78
  76.0174 0.9 27
  81.0123 10.1 303
  82.008 33.3 999
  82.944 1.1 33
  83.0276 0.5 15
  83.9742 0.9 27
  84.9828 0.7 21
  87.012 0.8 24
  88.0169 2.4 72
  93.0112 0.4 12
  94.0209 1.1 33
  96.9834 1.3 39
  97.977 1.2 36
  99.0097 5.1 153
  100.0167 9.8 294
  105.0117 0.5 15
  106.0071 0.6 18
  107.028 0.8 24
  108.0228 17 510
  108.9839 3.3 99
  112.0149 0.7 21
  123.9919 1.1 33
  131.0267 0.7 21
  132.0255 0.6 18
  132.9577 0.5 15
  135.0119 0.9 27
  155.0255 1.5 45
  156.0226 1 30
  162.0317 0.6 18
  164.0017 0.4 12
  180.022 1 30
  181.0315 0.6 18
  182.0375 1.7 51
  189.0435 0.4 12
  207.0355 0.7 21
//