ACCESSION: MSBNK-Eawag-EA032811
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 328

CH$NAME: Fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂F₂N₆O
CH$EXACT_MASS: 306.1041
CH$SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 307.1126
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00y0-1920000000-3dcfbc3d71451cc9331c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.81
  82.0398 C3H4N3+ 1 82.04 -1.63
  83.0477 C3H5N3+ 1 83.0478 -1.43
  121.0448 C8H6F+ 2 121.0448 0.37
  127.0354 C7H5F2+ 1 127.0354 0.37
  129.0447 C8H5N2+ 2 129.0447 -0.27
  139.0354 C8H5F2+ 1 139.0354 0.27
  141.0147 C7H3F2O+ 1 141.0146 0.44
  141.0511 C8H7F2+ 1 141.051 0.26
  149.0396 C9H6FO+ 2 149.0397 -0.6
  151.0354 C9H5F2+ 1 151.0354 0.44
  164.0428 C10H6F2+ 1 164.0432 -2.49
  166.0463 C9H6F2N+ 1 166.0463 0.41
  169.0461 C9H7F2O+ 1 169.0459 0.61
  173.051 C10H6FN2+ 2 173.051 0.21
  177.0462 C9H6FN2O+ 2 177.0459 1.82
  193.0573 C10H7F2N2+ 1 193.0572 0.46
  200.0619 C11H7FN3+ 2 200.0619 0.44
  220.0682 C11H8F2N3+ 1 220.0681 0.32
  238.0786 C11H10F2N3O+ 1 238.0786 -0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.04 119291.7 458
  82.0398 4008.5 15
  83.0477 3247.9 12
  121.0448 77006.7 295
  127.0354 131634.2 505
  129.0447 13705.2 52
  139.0354 144190 553
  141.0147 16159.6 62
  141.0511 111307.9 427
  149.0396 4503.8 17
  151.0354 101790.4 391
  164.0428 2088.3 8
  166.0463 15076.8 57
  169.0461 260027.5 999
  173.051 22607.9 86
  177.0462 9738.3 37
  193.0573 11536.1 44
  200.0619 30709.3 117
  220.0682 163948.4 629
  238.0786 50468.6 193
//