ACCESSION: MSBNK-BAFG-CSL2311094605
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fft-9400000000-1b755377362adc1f054b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.0369 1.2 74
  51.0093 0.4 24
  51.0283 1.6 99
  57.0181 1.2 74
  70.0432 10.6 661
  73.0112 0.5 31
  74.0172 5.1 318
  75.0082 0.9 56
  75.0262 16 999
  75.0537 0.6 37
  75.0692 0.4 24
  77.0411 0.7 43
  81.0163 1.2 74
  82.0433 0.9 56
  93.0152 1.4 87
  95.0296 2.8 174
  98.0159 6.8 424
  98.0446 0.4 24
  99.0236 13.7 855
  101.0209 6 374
  101.0385 4.9 305
  107.029 4.3 268
  113.0214 1.5 93
  119.0288 3 187
  120.0375 0.8 49
  125.019 2.4 149
  127.0346 4 249
  129.0441 0.7 43
  131.0289 1.1 68
  147.0336 0.6 37
  151.0363 3.6 224
//