ACCESSION: MSBNK-CASMI_2016-SM859801
RECORD_TITLE: fluconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8598

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$EXACT_MASS: 306.10407
CH$SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
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$LINK: CHEMSPIDER 3248
CH$LINK: COMPTOX DTXSID3020627

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.188 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 307.111
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-05g0-1795000000-7cf5f5c74fd37b2b188f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 1.02
  82.04 C3H4N3+ 1 82.04 0.03
  83.0477 C3H5N3+ 1 83.0478 -0.86
  84.0556 C3H6N3+ 1 84.0556 0.28
  91.0541 C2H6FN3+ 2 91.054 1.02
  100.0505 C3H6N3O+ 1 100.0505 -0.05
  101.0387 C8H5+ 2 101.0386 1.03
  119.0292 C8H4F+ 2 119.0292 0.65
  119.0491 C8H7O+ 2 119.0491 0.03
  121.0448 C8H6F+ 2 121.0448 0.09
  127.0354 C7H5F2+ 1 127.0354 -0.02
  129.0446 C3H4FN5+ 2 129.0445 0.22
  139.0353 C8H5F2+ 1 139.0354 -0.29
  141.0146 C7H3F2O+ 1 141.0146 -0.65
  141.051 C8H7F2+ 1 141.051 -0.49
  145.0448 C10H6F+ 2 145.0448 -0.12
  146.0397 C4H4F2N4+ 2 146.0399 -0.97
  147.035 C3H3F2N5+ 2 147.0351 -0.39
  149.0396 C4H5F2N3O+ 2 149.0395 0.64
  151.0354 C9H5F2+ 1 151.0354 0.07
  163.0556 C10H8FO+ 2 163.0554 1.28
  164.0432 C10H6F2+ 1 164.0432 0.25
  165.0512 C10H7F2+ 2 165.051 0.83
  166.0463 C9H6F2N+ 1 166.0463 0.31
  167.0503 C9H8FO2+ 2 167.0503 -0.17
  168.0617 C9H8F2N+ 1 168.0619 -1.28
  169.046 C9H7F2O+ 1 169.0459 0.04
  170.0713 C10H8N3+ 2 170.0713 0.07
  172.0556 C6H6F2N4+ 2 172.0555 0.39
  173.0511 C10H6FN2+ 2 173.051 0.68
  176.0304 C10H4F2N+ 1 176.0306 -1.24
  177.0457 C4H5F2N5O+ 2 177.0457 0.12
  178.0462 C10H6F2N+ 1 178.0463 -0.24
  187.0566 C9H9F2O2+ 1 187.0565 0.59
  193.0572 C10H7F2N2+ 1 193.0572 0.07
  200.0619 C11H7FN3+ 2 200.0619 0.03
  208.0677 C10H8F2N3+ 1 208.0681 -1.82
  219.0606 C11H7F2N3+ 2 219.0603 1.38
  220.0681 C11H8F2N3+ 1 220.0681 0.15
  238.0786 C11H10F2N3O+ 1 238.0786 0.01
  289.1008 C13H11F2N6+ 1 289.1008 0.22
  307.1114 C13H13F2N6O+ 1 307.1113 0.21
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  70.04 17286818 340
  82.04 331846.7 6
  83.0477 381647.2 7
  84.0556 147257.2 2
  91.0541 150834.9 2
  100.0505 53235.4 1
  101.0387 73695.7 1
  119.0292 68033 1
  119.0491 64175.1 1
  121.0448 5346092.5 105
  127.0354 10372364 204
  129.0446 468302.8 9
  139.0353 7881080 155
  141.0146 1207277.1 23
  141.051 6436284 126
  145.0448 56242.8 1
  146.0397 70888.8 1
  147.035 79556.6 1
  149.0396 179211 3
  151.0354 6782326.5 133
  163.0556 74551.9 1
  164.0432 146290.4 2
  165.0512 64279.5 1
  166.0463 1135559.9 22
  167.0503 185573.5 3
  168.0617 146129.3 2
  169.046 25181010 495
  170.0713 212569.5 4
  172.0556 209598.5 4
  173.0511 2029780 39
  176.0304 66663.3 1
  177.0457 358740.9 7
  178.0462 186532.4 3
  187.0566 163081.5 3
  193.0572 989224.9 19
  200.0619 3802090.2 74
  208.0677 172103.4 3
  219.0606 77081.9 1
  220.0681 41689072 820
  238.0786 34456032 677
  289.1008 3204738 63
  307.1114 50778448 999
//