ACCESSION: MSBNK-Athens_Univ-AU235205
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.121 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$FOCUSED_ION: BASE_PEAK 266.1658
MS$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$SPLASH: splash10-0ug0-0900000000-c2b9af7aa078c0128ac9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0346 C6H5F2+ 2 115.0354 -6.7
  119.0288 C3H3F2N3+ 3 119.029 -1.55
  120.0338 C6H4N2O+ 3 120.0318 16.51
  121.044 C8H6F+ 3 121.0448 -6.32
  122.0475 C7[13]CH6F+ 1 122.0487 -10.31
  125.0184 C7H3F2+ 2 125.0197 -10.63
  125.0373 F2H3N6+ 5 125.0382 -6.87
  126.0322 C4H3FN4+ 4 126.0336 -11.66
  127.0344 C7H5F2+ 2 127.0354 -7.72
  128.0377 C6[13]CH5F2+ 1 128.0393 -12.7
  131.0286 C4H3F2N3+ 3 131.029 -3
  136.0544 C3H6F2N4+ 3 136.0555 -7.96
  137.0388 C11H5+ 5 137.0386 1.96
  139.0343 C8H5F2+ 2 139.0354 -7.8
  140.0373 C7[13]CH5F2+ 1 140.0393 -14.27
  141.0133 C10H2F+ 3 141.0135 -1.22
  141.0499 C8H7F2+ 2 141.051 -7.79
  142.0173 C9[13]CH2F+ 1 142.0174 -1.06
  142.053 C7[13]CH7F2+ 1 142.0549 -13.69
  145.0429 C5H5F2N3+ 5 145.0446 -11.82
  146.0389 C4H4F2N4+ 3 146.0399 -6.86
  147.0341 C3H3F2N5+ 3 147.0351 -6.85
  148.0374 C6H4N4O+ 1 148.038 -3.52
  149.0378 C2H3F2N6+ 5 149.0382 -2.81
  151.0341 C9H5F2+ 2 151.0354 -8.24
  152.0368 C8[13]CH5F2+ 1 152.0393 -16.56
  153.0408 C8H5F2N+ 2 153.0385 15.35
  154.0196 C6H2F2N3+ 5 154.0211 -10.05
  154.0394 C4H3FN6+ 5 154.0398 -2.27
  158.0383 C5H4F2N4+ 5 158.0399 -9.89
  164.0423 C10H6F2+ 2 164.0432 -5.8
  165.0476 C8H6FN2O+ 5 165.0459 10.24
  166.0446 C9H6F2N+ 4 166.0463 -10.41
  167.0311 C9H5F2O+ 4 167.0303 4.55
  167.0479 C8[13]CH6F2N+ 1 167.0502 -13.46
  168.0367 C7H4F2N3+ 3 168.0368 -0.69
  169.0446 C7H5F2N3+ 3 169.0446 -0.04
  170.0471 C6[13]CH5F2N3+ 1 170.0485 -8.21
  171.0507 C8H7F2NO+ 4 171.049 9.97
  172.0558 C11H7FN+ 3 172.0557 0.67
  173.0495 C10H6FN2+ 4 173.051 -8.34
  174.0511 C9[13]CH6FN2+ 1 174.0549 -21.5
  176.0304 C10H4F2N+ 1 176.0306 -1.5
  177.0413 C10H5F2N+ 4 177.0385 16.12
  178.0451 C10H6F2N+ 4 178.0463 -6.86
  191.0424 C10H5F2N2+ 1 191.0415 4.71
  193.0558 C10H7F2N2+ 3 193.0572 -6.96
  200.0607 C6H6F2N6+ 5 200.0617 -4.53
  219.0609 C11H7F2N3+ 2 219.0603 2.96
  220.0672 C13H10F2O+ 4 220.0694 -10.08
  221.0732 C12[13]CH10F2O+ 1 221.0733 -0.73
  238.0804 C11H10F2N3O+ 3 238.0786 7.2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  115.0346 556 7
  119.0288 4652 65
  120.0338 748 10
  121.044 23180 324
  122.0475 3364 47
  125.0184 988 13
  125.0373 460 6
  126.0322 420 5
  127.0344 61096 854
  128.0377 4928 68
  131.0286 884 12
  136.0544 468 6
  137.0388 1392 19
  139.0343 64376 900
  140.0373 6920 96
  141.0133 10964 153
  141.0499 19828 277
  142.0173 1136 15
  142.053 2340 32
  145.0429 708 9
  146.0389 2596 36
  147.0341 15444 216
  148.0374 2368 33
  149.0378 1608 22
  151.0341 71424 999
  152.0368 8696 121
  153.0408 1960 27
  154.0196 720 10
  154.0394 1208 16
  158.0383 516 7
  164.0423 2076 29
  165.0476 412 5
  166.0446 4884 68
  167.0311 572 8
  167.0479 732 10
  168.0367 724 10
  169.0446 13896 194
  170.0471 1232 17
  171.0507 532 7
  172.0558 428 5
  173.0495 7336 102
  174.0511 1032 14
  176.0304 1132 15
  177.0413 1236 17
  178.0451 660 9
  191.0424 396 5
  193.0558 1904 26
  200.0607 3652 51
  219.0609 624 8
  220.0672 3880 54
  221.0732 584 8
  238.0804 1028 14
//