ACCESSION: MSBNK-Eawag-EA032812
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00g0-1900000000-c4af46372e623cdeb3dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.66
  75.0229 C6H3+ 2 75.0229 -0.09
  82.04 C3H4N3+ 1 82.04 0.44
  83.0479 C3H5N3+ 1 83.0478 1.34
  91.0544 C7H7+ 2 91.0542 1.79
  101.0386 C8H5+ 2 101.0386 -0.16
  119.0493 C8H7O+ 2 119.0491 1
  121.0449 C8H6F+ 2 121.0448 0.46
  127.0354 C7H5F2+ 1 127.0354 0.37
  129.0448 C8H5N2+ 2 129.0447 0.27
  139.0354 C8H5F2+ 1 139.0354 0.48
  141.0147 C7H3F2O+ 1 141.0146 0.44
  141.0511 C8H7F2+ 1 141.051 0.26
  146.04 C9H5FN+ 2 146.0401 -0.44
  147.0353 C8H4FN2+ 2 147.0353 -0.15
  151.0354 C9H5F2+ 1 151.0354 0.24
  166.0463 C9H6F2N+ 1 166.0463 0.17
  169.046 C9H7F2O+ 1 169.0459 0.37
  173.0512 C10H6FN2+ 2 173.051 1.54
  177.046 C9H6FN2O+ 2 177.0459 0.69
  193.0572 C10H7F2N2+ 1 193.0572 -0.11
  200.0619 C11H7FN3+ 2 200.0619 0.19
  220.0672 C11H8F2N3+ 1 220.0681 -3.82
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.04 109541.7 651
  75.0229 2237 13
  82.04 6559.1 39
  83.0479 2499.4 14
  91.0544 2691.5 16
  101.0386 4069.9 24
  119.0493 2445.7 14
  121.0449 126452.7 751
  127.0354 137649.3 818
  129.0448 59778.6 355
  139.0354 168008.1 999
  141.0147 23895 142
  141.0511 80066.8 476
  146.04 5281.2 31
  147.0353 13698.7 81
  151.0354 124270.4 738
  166.0463 12918.2 76
  169.046 66269.4 394
  173.0512 23766.8 141
  177.046 5002.4 29
  193.0572 3325 19
  200.0619 12828.6 76
  220.0672 10931.6 65
//