ACCESSION: MSBNK-ACES_SU-AS000112
RECORD_TITLE: Fluconazole; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: Drugs; Antifungal Agents; Cytochrome P-450 Enzyme Inhibitors; 14-alpha Demethylase Inhibitors
CH$FORMULA: C₁₃H₁₂F₂N₆O
CH$EXACT_MASS: 306.1041
CH$SMILES: FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.451600
AC$CHROMATOGRAPHY: UOA_RTI 330.6600
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 209.05893
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1114
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0abi-2977000000-48a3a4b6d83715862e8a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  70.03999 28909056 249
  77.03857 1342932 12
  82.04044 1255119 11
  91.05436 1487419 13
  121.04501 23483648 202
  127.03549 26647808 229
  129.04454 5014999 43
  139.03569 27698688 238
  141.01494 3784247 33
  141.05113 12889088 111
  147.03555 1632239 14
  151.03516 21736448 187
  166.04659 2386505 21
  169.0457 13666048 117
  173.05182 3966360 34
  200.06233 2410937 21
  212.50575 1859041 16
  220.06783 46372096 399
  238.07909 63704320 548
  289.10095 9253888 80
  307.11234 116201728 999
//