ACCESSION: MSBNK-ACES_SU-AS000183
RECORD_TITLE: Fluconazole; LC-ESI-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-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 10.487300
AC$CHROMATOGRAPHY: UOA_RTI 332.5400
AC$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$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-05g0-2965000000-3d6f18d76f3b4f91e8fd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.03998 257805056 312
  77.04092 10759936 13
  82.04052 10191872 12
  91.05477 10847744 13
  119.04965 9891840 12
  121.04495 206467840 250
  127.03542 221947904 269
  129.04446 47793152 58
  139.0356 262355712 317
  141.01485 34023936 41
  141.05103 104648960 127
  146.04036 8457984 10
  147.03593 14879488 18
  151.03578 174654976 211
  166.04645 21850368 26
  169.04643 111275520 135
  173.05167 38494208 47
  200.06137 19252736 23
  212.51093 12137984 15
  220.06801 372803328 451
  238.0788 497611520 602
  289.10117 68985856 83
  307.11188 825773824 999
//