ACCESSION: MSBNK-Eawag-EA032810
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00y0-1590000000-5d278aae398bb4d6c6b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.09
  121.0447 C8H6F+ 2 121.0448 -0.45
  127.0354 C7H5F2+ 1 127.0354 -0.1
  139.0353 C8H5F2+ 1 139.0354 -0.53
  141.0147 C7H3F2O+ 1 141.0146 0.73
  141.051 C8H7F2+ 1 141.051 -0.09
  151.0353 C9H5F2+ 1 151.0354 -0.22
  166.0465 C9H6F2N+ 1 166.0463 1.43
  169.046 C9H7F2O+ 1 169.0459 0.37
  173.0507 C5H5F2N5+ 2 173.0508 -0.36
  193.057 C10H7F2N2+ 1 193.0572 -0.89
  200.0617 C6H6F2N6+ 2 200.0617 0.19
  220.0681 C11H8F2N3+ 1 220.0681 0.23
  238.0786 C11H10F2N3O+ 1 238.0786 -0.1
  289.1012 C13H11F2N6+ 1 289.1008 1.29
  307.1123 C13H13F2N6O+ 1 307.1113 3.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.04 108496.4 194
  121.0447 8962.5 16
  127.0354 48599.5 87
  139.0353 39624 71
  141.0147 7153.5 12
  141.051 62713 112
  151.0353 27166.6 48
  166.0465 4438.5 7
  169.046 422243.1 756
  173.0507 5701.1 10
  193.057 7352.2 13
  200.0617 23085.1 41
  220.0681 557253.3 999
  238.0786 385946.9 691
  289.1012 2156.7 3
  307.1123 6928.9 12
//