ACCESSION: EA032813
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 3248
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0178 1 C3H3O+ 55.0178 -0.38
  70.04 1 C2H4N3+ 70.04 0.38
  75.0229 1 C6H3+ 75.0229 0.05
  77.0386 1 C6H5+ 77.0386 0.3
  82.04 1 C3H4N3+ 82.04 -0.29
  83.048 1 C3H5N3+ 83.0478 2.18
  91.0543 1 C7H7+ 91.0542 1.35
  101.0386 1 C8H5+ 101.0386 0.03
  115.0353 1 C6H5F2+ 115.0354 -0.98
  119.0293 1 C8H4F+ 119.0292 1.22
  119.0492 1 C8H7O+ 119.0491 0.41
  121.0448 1 C8H6F+ 121.0448 0.21
  127.0354 1 C7H5F2+ 127.0354 0.13
  129.0447 1 C8H5N2+ 129.0447 0.12
  139.0354 1 C8H5F2+ 139.0354 0.05
  141.0146 1 C7H3F2O+ 141.0146 -0.41
  141.0259 1 C6H3F2N2+ 141.0259 0.42
  141.051 1 C8H7F2+ 141.051 -0.02
  146.04 1 C9H5FN+ 146.0401 -0.51
  147.0353 1 C8H4FN2+ 147.0353 -0.09
  151.0354 1 C9H5F2+ 151.0354 -0.09
  166.0462 1 C9H6F2N+ 166.0463 -0.55
  169.046 1 C9H7F2O+ 169.0459 0.13
  173.0509 1 C10H6FN2+ 173.051 -0.07
  238.0806 1 C13H12F2O2+ 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
