ACCESSION: MSBNK-Athens_Univ-AU235204
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2352

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$EXACT_MASS: 306.1040654
CH$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$LINK: CHEMSPIDER 3248
CH$LINK: COMPTOX DTXSID3020627

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.139 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.1654
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0v73-0910000000-7ada83d096b5554ecdd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0286 C3H3F2N3+ 3 119.029 -2.66
  121.0439 C8H6F+ 3 121.0448 -7.46
  122.0473 C7[13]CH6F+ 1 122.0487 -11.78
  125.0188 C7H3F2+ 2 125.0197 -7.33
  127.0343 C7H5F2+ 2 127.0354 -8.21
  128.0377 C6[13]CH5F2+ 1 128.0393 -12.24
  137.0381 CH3F2N6+ 5 137.0382 -0.81
  139.0343 C8H5F2+ 2 139.0354 -7.47
  140.0373 C7[13]CH5F2+ 1 140.0393 -14.5
  141.0134 C10H2F+ 3 141.0135 -1.02
  141.0498 C8H7F2+ 2 141.051 -9.02
  142.0178 C9[13]CH2F+ 1 142.0174 3.11
  142.0531 C7[13]CH7F2+ 1 142.0549 -12.71
  145.0425 C5H5F2N3+ 5 145.0446 -14.42
  146.0386 C4H4F2N4+ 3 146.0399 -8.91
  147.034 C8H4FN2+ 3 147.0353 -8.92
  148.0378 C7[13]CH4FN2+ 1 148.0392 -9.43
  149.0387 C12H5+ 5 149.0386 0.65
  150.0412 C11[13]CH5+ 1 150.0425 -8.67
  151.0342 C9H5F2+ 2 151.0354 -7.65
  152.0373 C8[13]CH5F2+ 1 152.0393 -12.82
  153.0394 C8H5F2N+ 1 153.0385 5.93
  154.0397 C4H3FN6+ 5 154.0398 -0.45
  156.0608 C8H8F2N+ 2 156.0619 -7.45
  163.0538 C3H5F2N6+ 5 163.0538 -0.14
  164.0422 C10H6F2+ 2 164.0432 -6.35
  165.0501 C10H7F2+ 2 165.051 -5.6
  166.0448 C9H6F2N+ 4 166.0463 -9.07
  167.0483 C2H5F2N6O+ 5 167.0487 -2.38
  168.0597 C9H8F2N+ 5 168.0619 -13.39
  169.0447 C12H6F+ 3 169.0448 -0.61
  170.0483 C11[13]CH6F+ 1 170.0487 -2.53
  170.0692 C5H7FN6+ 6 170.0711 -11.19
  171.049 C10[13]C2H6F+ 1 171.0521 -17.69
  172.055 C6H6F2N4+ 3 172.0555 -2.81
  173.0493 C10H6FN2+ 4 173.051 -9.49
  174.0526 C9[13]CH6FN2+ 1 174.0549 -13
  176.0301 C10H4F2N+ 1 176.0306 -2.88
  177.045 C12H5N2+ 4 177.0447 1.77
  178.0451 C10H6F2N+ 4 178.0463 -6.46
  187.0554 C12H8FO+ 4 187.0554 0.12
  188.0614 C5H6F2N6+ 4 188.0617 -1.33
  193.0561 C13H7NO+ 3 193.0522 20.26
  194.0574 C12[13]CH7NO+ 1 194.0561 6.65
  200.0605 C11H7FN3+ 5 200.0619 -6.93
  201.0644 C10[13]CH7FN3+ 1 201.0658 -6.59
  208.0675 C10H8F2N3+ 4 208.0681 -2.69
  219.0605 C11H7F2N3+ 3 219.0603 1.19
  220.0674 C11H8F2N3+ 3 220.0681 -3.18
  221.071 C10[13]CH8F2N3+ 1 221.072 -4.64
  224.0607 C8H6F2N6+ 4 224.0617 -4.35
  238.0781 C9H8F2N6+ 3 238.0773 3.45
  239.0809 C8[13]CH8F2N6+ 1 239.0812 -1.08
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  119.0286 1952 25
  121.0439 27916 365
  122.0473 2296 30
  125.0188 432 5
  127.0343 62520 819
  128.0377 5040 66
  137.0381 768 10
  139.0343 76248 999
  140.0373 8412 110
  141.0134 10528 137
  141.0498 35604 466
  142.0178 752 9
  142.0531 3056 40
  145.0425 644 8
  146.0386 1212 15
  147.034 6184 81
  148.0378 616 8
  149.0387 2244 29
  150.0412 416 5
  151.0342 70044 917
  152.0373 6736 88
  153.0394 1564 20
  154.0397 428 5
  156.0608 572 7
  163.0538 768 10
  164.0422 1876 24
  165.0501 712 9
  166.0448 8808 115
  167.0483 2176 28
  168.0597 644 8
  169.0447 70820 927
  170.0483 7780 101
  170.0692 680 8
  171.049 720 9
  172.055 816 10
  173.0493 11440 149
  174.0526 1816 23
  176.0301 668 8
  177.045 2972 38
  178.0451 1852 24
  187.0554 1196 15
  188.0614 644 8
  193.0561 4356 57
  194.0574 596 7
  200.0605 12576 164
  201.0644 1992 26
  208.0675 604 7
  219.0605 1640 21
  220.0674 36420 477
  221.071 5344 70
  224.0607 384 5
  238.0781 9920 129
  239.0809 1488 19
//