ACCESSION: MSBNK-BAFG-CSL2311094593
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$SPLASH: splash10-00dr-1930000000-923f130a467a405a8c2b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0231 0.6 15
  55.0331 0.4 10
  70.0433 15 386
  74.0175 0.5 12
  75.0264 1.2 30
  82.0419 0.9 23
  83.0492 0.4 10
  99.0225 1 25
  101.022 0.6 15
  101.0382 8.9 229
  107.0291 0.5 12
  113.0224 0.7 18
  119.0289 2.8 72
  121.0444 15 386
  121.0646 0.6 15
  127.0354 21.2 545
  129.0441 2.2 56
  139.0346 24.2 623
  141.0157 3 77
  141.0504 11.8 303
  145.0444 1.2 30
  146.0378 0.6 15
  147.0351 1.1 28
  149.0413 1.4 36
  151.0355 20.6 530
  153.04 0.9 23
  164.0425 0.6 15
  166.0461 3.5 90
  169.0461 30 772
  173.0504 3.6 92
  177.0434 0.5 12
  193.0561 1.8 46
  200.0619 6.4 164
  220.0685 38.8 999
  238.0785 24.5 630
//