MassBank Record: ET230001



 Fluconazole (FLU); LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET230001
RECORD_TITLE: Fluconazole (FLU); LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+
DATE: 2016.01.07
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2300

CH$NAME: Fluconazole (FLU) CH$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 Transformation Products CH$FORMULA: C13H12F2N6O CH$EXACT_MASS: 306.1041 CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 CH$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 3365 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3248
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 70000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 197.117 MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-00dr-0390000000-5ae132600e3f7f3b30a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0399 C2H4N3+ 1 70.04 -0.62 81.0697 CH8FN3+ 2 81.0697 -0.09 82.0401 C3H4N3+ 1 82.04 1.05 83.0488 FH6N3O+ 2 83.0489 -1.82 84.0553 C3H6N3+ 1 84.0556 -3.61 86.0962 FH11N4+ 2 86.0962 -0.3 95.0855 C7H11+ 2 95.0855 -0.49 107.0857 C8H11+ 2 107.0855 1.43 121.0447 C3H5F2N3+ 2 121.0446 0.54 127.035 C7H5F2+ 1 127.0354 -2.62 139.0351 C8H5F2+ 1 139.0354 -2.18 141.0147 C7H3F2O+ 1 141.0146 0.16 141.051 C8H7F2+ 1 141.051 -0.45 149.0221 C6H3N3O2+ 2 149.022 1.09 151.0351 C9H5F2+ 1 151.0354 -2.2 166.0456 C9H6F2N+ 1 166.0463 -3.93 169.0458 C9H7F2O+ 1 169.0459 -1.11 173.0511 C10H6FN2+ 2 173.051 0.56 187.0561 C12H8FO+ 2 187.0554 3.69 193.0573 C10H7F2N2+ 1 193.0572 0.46 200.0615 C6H6F2N6+ 2 200.0617 -0.76 220.0679 C11H8F2N3+ 1 220.0681 -0.86 224.0622 C13H7FN3+ 3 224.0619 1.46 238.0784 C11H10F2N3O+ 2 238.0786 -1.11 289.1006 C13H11F2N6+ 1 289.1008 -0.72 307.1121 C13H13F2N6O+ 1 307.1113 2.44 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 70.0399 396842.2 196 81.0697 3800.2 1 82.0401 2054.4 1 83.0488 2366.4 1 84.0553 2456.8 1 86.0962 4357.8 2 95.0855 2797 1 107.0857 2384.2 1 121.0447 18205.2 9 127.035 92860.7 46 139.0351 47343.6 23 141.0147 13928 6 141.051 77855.2 38 149.0221 2491 1 151.0351 51480.9 25 166.0456 4869.1 2 169.0458 925278.5 458 173.0511 5810.8 2 187.0561 30929.5 15 193.0573 12010.8 5 200.0615 49318.5 24 220.0679 2014368.6 999 224.0622 2475.6 1 238.0784 1719881.4 852 289.1006 41495.7 20 307.1121 99168.5 49 //