ACCESSION: MSBNK-UFZ-WANA056725AF82PH
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00bi-1900000000-6cf18d293229574fa27f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.3
  70.0398 C2H4N3+ 1 70.04 -1.98
  82.0399 C3H4N3+ 1 82.04 -1.12
  83.0478 C3H5N3+ 1 83.0478 -0.55
  84.0557 C3H6N3+ 1 84.0556 1.28
  91.0542 C7H7+ 2 91.0542 0.02
  100.0504 C3H6N3O+ 1 100.0505 -1.1
  101.0386 C8H5+ 2 101.0386 0.3
  115.0353 C6H5F2+ 1 115.0354 -0.48
  119.0292 C8H4F+ 2 119.0292 0.24
  119.0491 C8H7O+ 2 119.0491 -0.06
  121.0448 C8H6F+ 2 121.0448 -0.15
  127.0354 C7H5F2+ 1 127.0354 0.14
  129.0447 C8H5N2+ 2 129.0447 -0.16
  139.0354 C8H5F2+ 1 139.0354 0.01
  140.0307 C7H4F2N+ 1 140.0306 0.68
  141.0146 C7H3F2O+ 1 141.0146 -0.05
  141.051 C8H7F2+ 1 141.051 -0.22
  146.04 C9H5FN+ 2 146.0401 -0.16
  147.0353 C8H4FN2+ 2 147.0353 0.17
  149.0397 C9H6FO+ 2 149.0397 -0.02
  151.0354 C9H5F2+ 1 151.0354 -0.05
  153.0385 C8H5F2N+ 1 153.0385 0.05
  153.0446 C5H4FN5+ 2 153.0445 0.59
  164.0433 C10H6F2+ 2 164.0432 0.83
  166.0463 C9H6F2N+ 1 166.0463 0.39
  169.046 C9H7F2O+ 1 169.0459 0.16
  173.051 C10H6FN2+ 2 173.051 0.2
  176.0306 C10H4F2N+ 1 176.0306 -0.22
  177.046 C9H6FN2O+ 2 177.0459 0.59
  193.0572 C10H7F2N2+ 1 193.0572 0.11
  200.0619 C11H7FN3+ 2 200.0619 0.13
  220.0682 C11H8F2N3+ 1 220.0681 0.42
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0176 32852.9 48
  70.0398 516317.1 763
  82.0399 34526.2 51
  83.0478 24487.5 36
  84.0557 5215.5 7
  91.0542 27534.8 40
  100.0504 2927.4 4
  101.0386 69864.5 103
  115.0353 19392.1 28
  119.0292 16537.6 24
  119.0491 38172.8 56
  121.0448 570443.9 843
  127.0354 590059.5 872
  129.0447 513104 758
  139.0354 675485.7 999
  140.0307 5539.2 8
  141.0146 92931.6 137
  141.051 216853.2 320
  146.04 20472.5 30
  147.0353 192907.1 285
  149.0397 7950.6 11
  151.0354 532934.8 788
  153.0385 3803.9 5
  153.0446 5379.6 7
  164.0433 13263.9 19
  166.0463 33196.9 49
  169.046 78693.6 116
  173.051 50362.1 74
  176.0306 2819.1 4
  177.046 10056 14
  193.0572 6858.4 10
  200.0619 14312.1 21
  220.0682 12341.4 18
//