ACCESSION: MSBNK-Eawag-EA032805
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00y0-1920000000-a0f9f745307937304b45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0401 C2H4N3+ 1 70.04 1.23
  82.0399 C3H4N3+ 1 82.04 -0.41
  83.0481 C3H5N3+ 1 83.0478 3.03
  121.0449 C8H6F+ 2 121.0448 0.95
  127.0355 C7H5F2+ 1 127.0354 0.68
  129.0447 C8H5N2+ 2 129.0447 0.12
  139.0355 C8H5F2+ 1 139.0354 0.91
  141.0147 C7H3F2O+ 1 141.0146 0.3
  141.0511 C8H7F2+ 1 141.051 0.76
  149.0402 C9H6FO+ 2 149.0397 3.56
  151.0355 C9H5F2+ 1 151.0354 0.58
  164.0429 C10H6F2+ 1 164.0432 -1.57
  166.0462 C9H6F2N+ 1 166.0463 -0.67
  169.0461 C9H7F2O+ 1 169.0459 1.14
  173.051 C10H6FN2+ 2 173.051 0.39
  177.0458 C9H6FN2O+ 2 177.0459 -0.44
  193.0573 C10H7F2N2+ 1 193.0572 0.46
  200.0619 C11H7FN3+ 2 200.0619 0.49
  220.0683 C11H8F2N3+ 1 220.0681 0.77
  238.0789 C11H10F2N3O+ 1 238.0786 0.9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.0401 283722.4 470
  82.0399 13235.8 21
  83.0481 5071.4 8
  121.0449 186987.4 309
  127.0355 283415.8 469
  129.0447 35220.5 58
  139.0355 352143.8 583
  141.0147 44153 73
  141.0511 244866.5 405
  149.0402 8304.7 13
  151.0355 237345.8 393
  164.0429 6083.2 10
  166.0462 34477.6 57
  169.0461 602701.3 999
  173.051 58891 97
  177.0458 18899.3 31
  193.0573 28076.4 46
  200.0619 91704.6 152
  220.0683 360801.6 598
  238.0789 126622.4 209
//