ACCESSION: MSBNK-LCSB-LU054203
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 45; 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 6824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6823
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.017 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5914362
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$SPLASH: splash10-00xr-2960000000-dd73e4eda2507eace796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.56
  82.0399 C3H4N3+ 1 82.04 -1.32
  83.0479 C3H5N3+ 2 83.0478 0.67
  84.0557 C3H6N3+ 2 84.0556 0.53
  100.0506 C3H6N3O+ 2 100.0505 0.77
  119.0494 C8H7O+ 3 119.0491 2.12
  121.0448 C8H6F+ 3 121.0448 -0.2
  124.0507 C5H6N3O+ 3 124.0505 0.91
  127.0354 C7H5F2+ 2 127.0354 -0.15
  129.0448 C8H5N2+ 4 129.0447 0.49
  139.0354 C8H5F2+ 2 139.0354 -0.18
  141.0147 C7H3F2O+ 3 141.0146 0.57
  141.051 C8H7F2+ 2 141.051 -0.24
  149.0398 C9H6FO+ 5 149.0397 0.53
  151.0354 C9H5F2+ 2 151.0354 -0.06
  153.0385 C8H5F2N+ 1 153.0385 0.1
  164.0433 C10H6F2+ 2 164.0432 0.84
  165.051 C10H7F2+ 2 165.051 -0.44
  166.0463 C9H6F2N+ 1 166.0463 0.33
  167.0499 C12H7O+ 5 167.0491 4.41
  168.0623 C9H8F2N+ 1 168.0619 2.27
  169.0459 C9H7F2O+ 3 169.0459 -0.13
  170.071 C5H7FN6+ 5 170.0711 -0.27
  172.0556 C6H6F2N4+ 3 172.0555 0.56
  173.0509 C10H6FN2+ 3 173.051 -0.12
  176.0309 C10H4F2N+ 1 176.0306 1.51
  177.0458 C9H6FN2O+ 4 177.0459 -0.18
  178.046 C10H6F2N+ 1 178.0463 -1.82
  187.0565 C12H8FO+ 4 187.0554 5.83
  193.0572 C10H7F2N2+ 1 193.0572 0.03
  200.0619 C11H7FN3+ 4 200.0619 0.17
  201.0718 C13H10FO+ 4 201.071 3.84
  208.0683 C10H8F2N3+ 2 208.0681 1.28
  220.0681 C11H8F2N3+ 2 220.0681 -0.08
  238.0786 C11H10F2N3O+ 2 238.0786 -0.23
  289.1002 C13H11F2N6+ 1 289.1008 -2.09
  307.1117 C13H13F2N6O+ 1 307.1113 1.3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  70.0399 1167959.9 562
  82.0399 11678.3 5
  83.0479 23106 11
  84.0557 9585.8 4
  100.0506 6222.5 2
  119.0494 2707.3 1
  121.0448 171940.6 82
  124.0507 5933.9 2
  127.0354 576851.4 277
  129.0448 11053.7 5
  139.0354 400047.2 192
  141.0147 74269.6 35
  141.051 441943.3 212
  149.0398 11261.9 5
  151.0354 330642.7 159
  153.0385 3160 1
  164.0433 9502.6 4
  165.051 6278.1 3
  166.0463 63927 30
  167.0499 12570.9 6
  168.0623 15161 7
  169.0459 2075816 999
  170.071 12900.8 6
  172.0556 8389.4 4
  173.0509 98321.2 47
  176.0309 2997 1
  177.0458 34447.6 16
  178.046 12336.6 5
  187.0565 46723.8 22
  193.0572 62239.4 29
  200.0619 280115.3 134
  201.0718 13341.1 6
  208.0683 12776.8 6
  220.0681 1968876.5 947
  238.0786 918618.8 442
  289.1002 3031.6 1
  307.1117 3673.7 1
//