ACCESSION: MSBNK-Athens_Univ-AU235202
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2352

CH$NAME: Fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂F₂N₆O
CH$EXACT_MASS: 306.1040654
CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
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$LINK: CHEBI 46081
CH$LINK: KEGG D00322
CH$LINK: PUBCHEM CID:3365
CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3248
CH$LINK: COMPTOX DTXSID3020627

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.116 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.1656
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0079-0191000000-b4c22602a27789078110
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0346 C7H5F2+ 2 127.0354 -6.32
  139.0337 C8H5F2+ 3 139.0354 -12.25
  141.0502 C8H7F2+ 2 141.051 -5.58
  151.0343 C9H5F2+ 2 151.0354 -7.14
  169.045 C12H6F+ 3 169.0448 1.08
  170.0486 C11[13]CH6F+ 1 170.0487 -0.88
  187.0559 C12H8FO+ 4 187.0554 3.01
  200.0606 C6H6F2N6+ 5 200.0617 -5.15
  220.0675 C11H8F2N3+ 3 220.0681 -2.49
  221.0704 C10[13]CH8F2N3+ 1 221.072 -7.08
  222.0744 C9[13]C2H8F2N3+ 1 222.0753 -4.03
  238.0786 C11H10F2N3O+ 2 238.0786 -0.23
  239.0813 C10[13]CH10F2N3O+ 1 239.0825 -5.11
  240.0834 C9[13]C2H10F2N3O+ 1 240.0859 -10.23
  289.0999 C13H11F2N6+ 1 289.1008 -3.03
  290.1027 C12[13]CH11F2N6+ 1 290.1047 -6.81
  307.1114 C13H13F2N6O+ 1 307.1113 0.06
  308.1141 C12[13]CH13F2N6O+ 1 308.1152 -3.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  127.0346 5360 16
  139.0337 4068 12
  141.0502 6408 19
  151.0343 4312 13
  169.045 69232 210
  170.0486 7708 23
  187.0559 5100 15
  200.0606 2468 7
  220.0675 282564 857
  221.0704 34908 105
  222.0744 1936 5
  238.0786 329216 999
  239.0813 40264 122
  240.0834 2560 7
  289.0999 13996 42
  290.1027 2312 7
  307.1114 78600 238
  308.1141 12964 39
//