ACCESSION: EA032807
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  55.0179 1 C3H3O+ 55.0178 1.43
  70.04 1 C2H4N3+ 70.04 0.95
  75.023 1 C6H3+ 75.0229 0.45
  77.0387 1 C6H5+ 77.0386 1.47
  82.0401 1 C3H4N3+ 82.04 1.79
  91.0542 1 C7H7+ 91.0542 0.04
  101.0387 1 C8H5+ 101.0386 1.22
  115.0354 1 C6H5F2+ 115.0354 0.23
  119.0292 1 C8H4F+ 119.0292 0.72
  119.0495 1 C8H7O+ 119.0491 2.68
  121.0449 1 C8H6F+ 121.0448 0.79
  127.0355 1 C7H5F2+ 127.0354 0.76
  129.0448 1 C8H5N2+ 129.0447 0.35
  139.0355 1 C8H5F2+ 139.0354 0.7
  141.0145 1 C7H3F2O+ 141.0146 -0.76
  141.0261 1 C6H3F2N2+ 141.0259 1.84
  141.051 1 C8H7F2+ 141.051 0.05
  146.0403 1 C9H5FN+ 146.0401 2.03
  147.0354 1 C8H4FN2+ 147.0353 0.73
  151.0355 1 C9H5F2+ 151.0354 0.51
  166.0463 1 C9H6F2N+ 166.0463 0.35
  169.0457 1 C9H7F2O+ 169.0459 -1.47
  173.0513 1 C10H6FN2+ 173.051 1.89
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0179 8676.8 28
  70.04 221010.3 714
  75.023 20550.3 66
  77.0387 23534 76
  82.0401 19216.2 62
  91.0542 10809.9 34
  101.0387 29287.8 94
  115.0354 9525.5 30
  119.0292 10107.4 32
  119.0495 11978 38
  121.0449 233256.5 753
  127.0355 309094.7 999
  129.0448 266424.9 861
  139.0355 302490.3 977
  141.0145 46323.1 149
  141.0261 8853.5 28
  141.051 73656.2 238
  146.0403 13688.1 44
  147.0354 128723.7 416
  151.0355 286956.7 927
  166.0463 16888.7 54
  169.0457 27543.2 89
  173.0513 20304.3 65
