ACCESSION: MSBNK-BAFG-CSL2311094598
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Fluconazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₂F₂N₆O
CH$EXACT_MASS: 306.1041
CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
CH$LINK: CAS 86386-73-4
CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 6.343 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$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$SPLASH: splash10-0ufs-5900000000-9755b9cdf07cd0b88ac4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0284 0.5 27
  55.0225 0.5 27
  57.0177 0.6 32
  70.0432 15.6 846
  74.0169 2.2 119
  75.0082 0.7 38
  75.0257 15 814
  75.0567 0.4 21
  77.0222 0.5 27
  77.0398 0.9 48
  81.0141 0.4 21
  82.0415 1 54
  91.0535 0.5 27
  93.0147 1.1 59
  95.0302 4.5 244
  98.0158 2.7 146
  99.0235 14.6 792
  101.0385 18.4 999
  107.0295 3.2 173
  107.0457 0.4 21
  113.0192 3.1 168
  115.0357 1 54
  119.0286 15 814
  120.038 0.8 43
  121.045 2.2 119
  125.0201 2.1 114
  126.0346 1.5 81
  127.0352 14.1 765
  129.0444 2.6 141
  131.0286 1.8 97
  138.0296 0.4 21
  139.0348 2.8 152
  141.0176 2 108
  141.0496 0.5 27
  147.0349 3.6 195
  150.0308 0.9 48
  151.0353 15.9 863
  164.0407 0.5 27
//