ACCESSION: MSBNK-BAFG-CSL2311094602
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00y0-0920000000-fc90934a5a2500c32db8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  70.044 21.6 423
  75.0254 0.6 11
  82.0419 0.8 15
  83.0507 0.6 11
  101.0225 0.9 17
  101.0389 6.1 119
  119.0298 1.8 35
  121.0452 20.6 404
  127.0357 33.9 665
  129.0454 1.9 37
  139.0357 32.7 641
  141.0155 2.4 47
  141.0509 21 412
  141.0786 0.7 13
  145.0431 1.8 35
  146.0381 0.6 11
  147.0349 0.7 13
  149.04 2.2 43
  151.0353 28.7 563
  153.041 0.9 17
  164.0449 0.7 13
  166.0464 4.6 90
  169.046 50.9 999
  172.0574 0.8 15
  173.0516 6 117
  177.0463 1.1 21
  193.0581 2.9 56
  200.0614 11.4 223
  220.0682 41 804
  238.0789 14.7 288
//