MassBank Record: SM859851



 fluconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM859851
RECORD_TITLE: fluconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8598

CH$NAME: fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H12F2N6O CH$EXACT_MASS: 306.10407 CH$SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F 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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.170 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 351.1022 MS$FOCUSED_ION: PRECURSOR_M/Z 305.0968 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-0900000000-224c620bb2943c3558aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0819 H8N6- 1 92.0816 3.21 108.0192 C2N6- 1 108.019 2.26 111.0427 C2H3N6- 1 111.0425 2.2 122.0354 FH3N6O- 2 122.0358 -3.07 149.0577 C5H5N6- 1 149.0581 -2.63 191.0687 C7H7N6O- 1 191.0687 0.31 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 92.0819 2932.6 6 108.0192 22065.2 45 111.0427 2793.2 5 122.0354 18325.2 37 149.0577 3046.6 6 191.0687 488234.3 999 //