ACCESSION: MSBNK-BAFG-CSL2311094597
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fi1-9800000000-0c0cbc6ae97cab134ee7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.027 0.8 39
  57.0215 0.7 34
  70.0439 13.8 675
  74.0177 3.6 176
  75.0078 0.4 19
  75.0263 20.4 999
  77.0224 0.5 24
  77.0414 0.9 44
  81.0159 1.4 68
  82.0438 1.1 53
  91.0557 0.4 19
  93.013 1.5 73
  95.0307 3.3 161
  98.0158 4.3 210
  99.0239 17.5 856
  101.0253 1.9 93
  101.0388 12.8 626
  107.0293 5.4 264
  113.0202 2.9 142
  115.0354 0.4 19
  119.0291 9.2 450
  120.0388 0.9 44
  121.0462 1.1 53
  125.0204 3.1 151
  125.036 0.4 19
  126.0283 0.6 29
  127.0352 8.8 430
  129.0441 1.3 63
  131.0287 1.9 93
  138.0289 0.5 24
  139.0354 1.3 63
  141.0135 0.5 24
  141.0229 0.8 39
  147.0343 2 97
  150.0264 0.6 29
  151.0355 7.7 377
//