ACCESSION: MSBNK-BAFG-CSL2311094599
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ufr-3900000000-de4660c76ef68e8ad79c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0433 0.4 16
  55.0324 0.6 25
  70.0436 15.2 643
  70.0656 0.7 29
  74.0183 1.3 55
  75.0259 10.2 431
  81.0154 0.5 21
  82.0417 1.2 50
  91.0558 0.4 16
  95.0296 2.5 105
  98.0162 1.7 71
  99.023 7.8 330
  101.0192 1.1 46
  101.0391 23.6 999
  107.0284 2.2 93
  113.0205 1.9 80
  115.0346 0.9 38
  119.0294 15.4 651
  119.0547 0.4 16
  120.0358 0.5 21
  121.0443 6.3 266
  125.0197 1.1 46
  125.0382 0.4 16
  126.0314 1.4 59
  127.0354 20.4 863
  129.0442 3.6 152
  131.0292 1.1 46
  139.0347 9 380
  141.0157 2.3 97
  141.0513 2.5 105
  145.0418 0.4 16
  146.0378 0.5 21
  147.0351 4.8 203
  151.0352 19.6 829
  164.0443 0.5 21
  166.0429 0.5 21
//