ACCESSION: MSBNK-Eawag-EA032813
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0fi9-1900000000-c15061f8dd5425cdede4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.38
  70.04 C2H4N3+ 1 70.04 0.38
  75.0229 C6H3+ 2 75.0229 0.05
  77.0386 C6H5+ 2 77.0386 0.3
  82.04 C3H4N3+ 1 82.04 -0.29
  83.048 C3H5N3+ 1 83.0478 2.18
  91.0543 C7H7+ 2 91.0542 1.35
  101.0386 C8H5+ 2 101.0386 0.03
  115.0353 C6H5F2+ 1 115.0354 -0.98
  119.0293 C8H4F+ 2 119.0292 1.22
  119.0492 C8H7O+ 2 119.0491 0.41
  121.0448 C8H6F+ 2 121.0448 0.21
  127.0354 C7H5F2+ 1 127.0354 0.13
  129.0447 C8H5N2+ 2 129.0447 0.12
  139.0354 C8H5F2+ 1 139.0354 0.05
  141.0146 C7H3F2O+ 1 141.0146 -0.41
  141.0259 C6H3F2N2+ 1 141.0259 0.42
  141.051 C8H7F2+ 1 141.051 -0.02
  146.04 C9H5FN+ 2 146.0401 -0.51
  147.0353 C8H4FN2+ 2 147.0353 -0.09
  151.0354 C9H5F2+ 1 151.0354 -0.09
  166.0462 C9H6F2N+ 1 166.0463 -0.55
  169.046 C9H7F2O+ 1 169.0459 0.13
  173.0509 C10H6FN2+ 2 173.051 -0.07
  238.0806 C13H12F2O2+ 1 238.08 2.4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0178 1719.5 15
  70.04 78045.7 715
  75.0229 8019.6 73
  77.0386 8260.9 75
  82.04 4909.1 45
  83.048 2351.4 21
  91.0543 2884.5 26
  101.0386 10881.1 99
  115.0353 4139.1 37
  119.0293 3921.2 35
  119.0492 3993 36
  121.0448 78948.1 723
  127.0354 108489 994
  129.0447 95204.5 872
  139.0354 108979.5 999
  141.0146 15805 144
  141.0259 3337.7 30
  141.051 31449.7 288
  146.04 3461 31
  147.0353 34105.8 312
  151.0354 102720.3 941
  166.0462 4405.9 40
  169.046 10014.3 91
  173.0509 7849.6 71
  238.0806 3736.3 34
//