ACCESSION: MSBNK-UFZ-WANA0567213166PH
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 306.104065444
CH$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 19006-80-5
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.975 min

MS$FOCUSED_ION: BASE_PEAK 307.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24094390
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 3.11.2

PK$SPLASH: splash10-00dr-1900000000-aa18cc885280c15dcc01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -1.87
  82.04 C3H4N3+ 1 82.04 0.08
  83.0477 C3H5N3+ 1 83.0478 -0.73
  84.0557 C3H6N3+ 1 84.0556 0.73
  91.0543 C7H7+ 2 91.0542 0.35
  100.0508 C3H6N3O+ 1 100.0505 2.18
  115.0349 C6H5F2+ 1 115.0354 -3.79
  119.0492 C8H7O+ 2 119.0491 0.26
  121.0448 C8H6F+ 2 121.0448 0.1
  127.0354 C7H5F2+ 1 127.0354 0.26
  129.0448 C8H5N2+ 2 129.0447 0.31
  139.0354 C8H5F2+ 1 139.0354 0.23
  140.0303 C7H4F2N+ 1 140.0306 -2.48
  141.0147 C7H3F2O+ 1 141.0146 0.39
  141.051 C8H7F2+ 1 141.051 0
  146.0404 C9H5FN+ 2 146.0401 2.24
  147.0353 C8H4FN2+ 2 147.0353 -0.14
  149.0397 C9H6FO+ 2 149.0397 0.18
  151.0354 C9H5F2+ 1 151.0354 0.15
  153.0384 C8H5F2N+ 1 153.0385 -0.25
  164.0433 C10H6F2+ 1 164.0432 0.27
  166.0463 C9H6F2N+ 1 166.0463 0.39
  169.046 C9H7F2O+ 1 169.0459 0.43
  173.051 C10H6FN2+ 2 173.051 0.02
  176.0304 C10H4F2N+ 1 176.0306 -1.17
  177.046 C9H6FN2O+ 2 177.0459 0.68
  178.0464 C10H6F2N+ 1 178.0463 0.47
  193.0571 C10H7F2N2+ 1 193.0572 -0.2
  200.0619 C11H7FN3+ 2 200.0619 0.36
  219.061 C11H7F2N3+ 2 219.0603 3.2
  220.0682 C11H8F2N3+ 1 220.0681 0.49
  238.0788 C11H10F2N3O+ 1 238.0786 0.53
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  70.0398 1152113.6 717
  82.04 59150.3 36
  83.0477 77928.1 48
  84.0557 18479.3 11
  91.0543 16840.8 10
  100.0508 8227 5
  115.0349 8028.2 5
  119.0492 10205.1 6
  121.0448 1183400.2 737
  127.0354 1237360.5 770
  129.0448 257664.1 160
  139.0354 1603890.9 999
  140.0303 11889.8 7
  141.0147 205289.3 127
  141.051 891134.9 555
  146.0404 20381 12
  147.0353 35633.7 22
  149.0397 38985.1 24
  151.0354 1047964.4 652
  153.0384 8428 5
  164.0433 24863 15
  166.0463 135094.8 84
  169.046 1339418.4 834
  173.051 240792.6 149
  176.0304 12982.5 8
  177.046 84840.5 52
  178.0464 11098.3 6
  193.0571 74355.9 46
  200.0619 193629.6 120
  219.061 17043 10
  220.0682 515354.3 320
  238.0788 116745.5 72
//