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MassBank Record: MSBNK-LCSB-LU054256

Fluconazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU054256
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 542
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3238
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3236
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 306.1041
CH$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$LINK: PUBCHEM CID:3365
CH$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: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 305.0967
MS$FOCUSED_ION: PRECURSOR_M/Z 305.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10501000.5166
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 2.99.2

PK$SPLASH: splash10-014i-9000000000-0fcbb1c40816bdd3689f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.68
  65.0146 C3HN2- 1 65.0145 0.79
  65.9986 C3NO- 1 65.9985 0.52
  66.0098 C2N3- 1 66.0098 0.7
  67.0303 C3H3N2- 1 67.0302 1.31
  68.0254 C2H2N3- 1 68.0254 0.19
  73.0084 C6H- 3 73.0084 0.88
  80.0256 C3H2N3- 3 80.0254 2.45
  82.0411 C3H4N3- 2 82.0411 0.78
  93.0146 C6H2F- 3 93.0146 0.17
  94.0298 C5H4NO- 3 94.0298 -0.54
  94.0411 C4H4N3- 3 94.0411 0.24
  95.0249 C4H3N2O- 2 95.0251 -1.49
  108.0203 C4H2N3O- 2 108.0203 0.02
  113.0209 C6H3F2- 2 113.0208 0.3
  119.0302 C8H4F- 3 119.0303 -0.66
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0301 5771 2
  65.0146 5755 2
  65.9986 28445.6 10
  66.0098 9707.6 3
  67.0303 14890.8 5
  68.0254 2613527.8 999
  73.0084 13427.5 5
  80.0256 2624.1 1
  82.0411 4774.2 1
  93.0146 91044.6 34
  94.0298 5516 2
  94.0411 46569.8 17
  95.0249 2700 1
  108.0203 25174.6 9
  113.0209 7409.4 2
  119.0302 4239.7 1
//

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