ACCESSION: MSBNK-Athens_Univ-AU235206
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.6 eV
AC$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 5.143 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$FOCUSED_ION: BASE_PEAK 266.1663
MS$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: splash10-00dr-0590000000-102055c18c29018c731d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0398 C2H4N3+ 2 70.04 -3.08
121.0448 C8H6F+ 3 121.0448 0.14
127.0352 C7H5F2+ 2 127.0354 -1.28
128.0385 C6[13]CH5F2+ 1 128.0393 -6.05
139.035 C8H5F2+ 2 139.0354 -2.97
140.0382 C7[13]CH5F2+ 1 140.0393 -7.68
141.0138 C10H2F+ 3 141.0135 1.76
141.0505 C8H7F2+ 2 141.051 -3.61
142.0535 C7[13]CH7F2+ 1 142.0549 -10.28
151.0351 C9H5F2+ 2 151.0354 -2.03
152.0383 C8[13]CH5F2+ 1 152.0393 -6.61
164.0411 C10H6F2+ 4 164.0432 -12.64
166.0453 C9H6F2N+ 2 166.0463 -6.05
169.0454 C12H6F+ 3 169.0448 3.74
170.0489 C11[13]CH6F+ 1 170.0487 1.34
173.0502 C5H5F2N5+ 3 173.0508 -3.28
177.0443 C7H4FN5+ 4 177.0445 -1.27
187.0565 C12H8FO+ 4 187.0554 6.04
188.0606 C11[13]CH8FO+ 1 188.0593 6.91
193.0579 C10H7F2N2+ 1 193.0572 3.95
200.0613 C11H7FN3+ 5 200.0619 -2.66
201.0659 C10[13]CH7FN3+ 1 201.0658 0.49
220.068 C11H8F2N3+ 3 220.0681 -0.44
221.0712 C10[13]CH8F2N3+ 1 221.072 -3.45
222.0743 C9[13]C2H8F2N3+ 1 222.0753 -4.87
238.079 C11H10F2N3O+ 3 238.0786 1.46
239.0822 C10[13]CH10F2N3O+ 1 239.0825 -1.58
240.0855 C9[13]C2H10F2N3O+ 1 240.0859 -1.78
289.1021 C13H11F2N6+ 1 289.1008 4.48
307.1125 C13H13F2N6O+ 1 307.1113 3.7
308.1139 C12[13]CH13F2N6O+ 1 308.1152 -4.36
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
70.0398 21560 139
121.0448 6780 43
127.0352 20204 130
128.0385 1856 12
139.035 21504 139
140.0382 2240 14
141.0138 3444 22
141.0505 16656 107
142.0535 1544 10
151.0351 20760 134
152.0383 1864 12
164.0411 848 5
166.0453 2912 18
169.0454 91976 596
170.0489 8764 56
173.0502 3656 23
177.0443 1728 11
187.0565 7300 47
188.0606 1028 6
193.0579 2388 15
200.0613 7780 50
201.0659 1104 7
220.068 154152 999
221.0712 23452 151
222.0743 1288 8
238.079 143100 927
239.0822 18996 123
240.0855 1260 8
289.1021 4404 28
307.1125 15952 103
308.1139 3008 19
//
