ACCESSION: MSBNK-BAFG-CSL2311094600
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0umr-1900000000-10c600d61dd539ef6210
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.0241 1.1 29
  55.0339 0.8 21
  70.0439 22.4 598
  75.0255 2.2 58
  82.0431 1.7 45
  83.0516 0.7 18
  95.0309 0.5 13
  99.0238 1.6 42
  101.0204 0.4 10
  101.0393 19.3 515
  107.03 0.5 13
  113.0212 0.8 21
  115.035 0.6 16
  119.0294 6.7 178
  121.0454 26.1 697
  121.0723 0.4 10
  125.0402 0.5 13
  126.0338 0.5 13
  127.0356 37.3 996
  129.0436 4.2 112
  139.0361 37.4 999
  139.0615 0.7 18
  141.0143 1.6 42
  141.051 16.4 438
  145.0453 2.3 61
  146.0405 1.7 45
  147.0355 4.2 112
  149.04 1.7 45
  151.0361 34.4 918
  153.0453 1.2 32
  164.0443 1.1 29
  166.0469 2.9 77
  169.0469 12.7 339
  172.0563 0.5 13
  173.052 4.9 130
  177.0469 0.6 16
  193.0598 1.3 34
  200.0615 4.2 112
  220.0685 5 133
  238.0799 0.5 13
//