ACCESSION: MSBNK-Eawag-EA032806
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00g0-1900000000-f3d3042120b194b579d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.95
  82.04 C3H4N3+ 1 82.04 -0.17
  83.0475 C3H5N3+ 1 83.0478 -3.6
  101.0386 C8H5+ 2 101.0386 0.53
  121.0449 C8H6F+ 2 121.0448 0.7
  127.0354 C7H5F2+ 1 127.0354 0.37
  129.0447 C8H5N2+ 2 129.0447 0.2
  139.0355 C8H5F2+ 1 139.0354 0.55
  141.0146 C7H3F2O+ 1 141.0146 -0.62
  141.0511 C8H7F2+ 1 141.051 0.55
  146.0402 C9H5FN+ 2 146.0401 1
  147.0355 C8H4FN2+ 2 147.0353 1.27
  149.0397 C9H6FO+ 2 149.0397 -0.13
  151.0354 C9H5F2+ 1 151.0354 0.18
  164.0425 C10H6F2+ 1 164.0432 -4.19
  166.0464 C9H6F2N+ 1 166.0463 0.89
  169.0461 C9H7F2O+ 1 169.0459 0.78
  173.0511 C10H6FN2+ 2 173.051 0.97
  177.0463 C9H6FN2O+ 2 177.0459 2.56
  193.0571 C10H7F2N2+ 1 193.0572 -0.47
  200.0617 C6H6F2N6+ 2 200.0617 0.34
  220.0683 C11H8F2N3+ 1 220.0681 0.95
  238.0809 C13H12F2O2+ 1 238.08 3.96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.04 252772.5 563
  82.04 18337.2 40
  83.0475 8207 18
  101.0386 12911.9 28
  121.0449 331507.2 738
  127.0354 345791.5 770
  129.0447 147815.9 329
  139.0355 448189.5 999
  141.0146 52744.5 117
  141.0511 196210.4 437
  146.0402 12913.3 28
  147.0355 31679.8 70
  149.0397 8749.7 19
  151.0354 325996.6 726
  164.0425 8982.5 20
  166.0464 29097 64
  169.0461 160944.6 358
  173.0511 53429.7 119
  177.0463 7633.1 17
  193.0571 11466.2 25
  200.0617 27935.5 62
  220.0683 55411.2 123
  238.0809 12753.7 28
//