ACCESSION: MSBNK-UFZ-WANA0567237762PH
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00g0-1900000000-668ee714f478005fad7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.09
  70.0399 C2H4N3+ 1 70.04 -1.76
  82.04 C3H4N3+ 1 82.04 -0.01
  83.0477 C3H5N3+ 1 83.0478 -0.73
  84.0555 C3H6N3+ 1 84.0556 -0.9
  91.0543 C7H7+ 2 91.0542 0.94
  100.0504 C3H6N3O+ 1 100.0505 -1.1
  101.0386 C8H5+ 2 101.0386 0
  115.0353 C6H5F2+ 1 115.0354 -0.61
  119.0294 C8H4F+ 2 119.0292 1.9
  119.0492 C8H7O+ 2 119.0491 0.51
  121.0448 C8H6F+ 2 121.0448 0.17
  127.0354 C7H5F2+ 1 127.0354 0.32
  129.0447 C8H5N2+ 2 129.0447 0.08
  139.0354 C8H5F2+ 1 139.0354 0.34
  140.0306 C7H4F2N+ 1 140.0306 0.03
  141.0147 C7H3F2O+ 1 141.0146 0.28
  141.051 C8H7F2+ 1 141.051 0.11
  146.0401 C9H5FN+ 2 146.0401 0.05
  147.0354 C8H4FN2+ 2 147.0353 0.48
  151.0354 C9H5F2+ 1 151.0354 0.15
  153.0387 C8H5F2N+ 1 153.0385 1.75
  153.0445 C5H4FN5+ 2 153.0445 -0.01
  164.0431 C10H6F2+ 1 164.0432 -0.93
  166.0463 C9H6F2N+ 1 166.0463 0.39
  169.046 C9H7F2O+ 1 169.0459 0.43
  173.051 C10H6FN2+ 2 173.051 0.55
  176.0305 C10H4F2N+ 1 176.0306 -0.48
  177.0459 C9H6FN2O+ 2 177.0459 0.42
  178.0463 C10H6F2N+ 1 178.0463 0.21
  193.0571 C10H7F2N2+ 1 193.0572 -0.2
  200.062 C11H7FN3+ 2 200.0619 0.51
  219.0601 C11H7F2N3+ 1 219.0603 -0.7
  220.0682 C11H8F2N3+ 1 220.0681 0.49
  238.0784 C11H10F2N3O+ 2 238.0786 -0.94
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0176 50208 38
  70.0399 871479.1 665
  82.04 45724.6 34
  83.0477 48129.6 36
  84.0555 5700.3 4
  91.0543 23820.3 18
  100.0504 5242.3 4
  101.0386 49536.1 37
  115.0353 15228.4 11
  119.0294 5095.8 3
  119.0492 26504 20
  121.0448 1069880 817
  127.0354 1013271.2 774
  129.0447 511334.6 390
  139.0354 1307379.4 999
  140.0306 9876.7 7
  141.0147 179861 137
  141.051 536584.8 410
  146.0401 27239.2 20
  147.0354 105530.3 80
  151.0354 887485.8 678
  153.0387 9234.3 7
  153.0445 7273.8 5
  164.0431 20923.5 15
  166.0463 88579.2 67
  169.046 402514 307
  173.051 139056 106
  176.0305 5230.2 3
  177.0459 24809.9 18
  178.0463 8705.2 6
  193.0571 32894.6 25
  200.062 70116.2 53
  219.0601 9845.4 7
  220.0682 93207.1 71
  238.0784 19518.1 14
//