ACCESSION: MSBNK-UFZ-WANA0567213166PH
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00dr-1900000000-aa18cc885280c15dcc01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0398 C2H4N3+ 1 70.04 -1.87
82.04 C3H4N3+ 1 82.04 0.08
83.0477 C3H5N3+ 1 83.0478 -0.73
84.0557 C3H6N3+ 1 84.0556 0.73
91.0543 C7H7+ 2 91.0542 0.35
100.0508 C3H6N3O+ 1 100.0505 2.18
115.0349 C6H5F2+ 1 115.0354 -3.79
119.0492 C8H7O+ 2 119.0491 0.26
121.0448 C8H6F+ 2 121.0448 0.1
127.0354 C7H5F2+ 1 127.0354 0.26
129.0448 C8H5N2+ 2 129.0447 0.31
139.0354 C8H5F2+ 1 139.0354 0.23
140.0303 C7H4F2N+ 1 140.0306 -2.48
141.0147 C7H3F2O+ 1 141.0146 0.39
141.051 C8H7F2+ 1 141.051 0
146.0404 C9H5FN+ 2 146.0401 2.24
147.0353 C8H4FN2+ 2 147.0353 -0.14
149.0397 C9H6FO+ 2 149.0397 0.18
151.0354 C9H5F2+ 1 151.0354 0.15
153.0384 C8H5F2N+ 1 153.0385 -0.25
164.0433 C10H6F2+ 1 164.0432 0.27
166.0463 C9H6F2N+ 1 166.0463 0.39
169.046 C9H7F2O+ 1 169.0459 0.43
173.051 C10H6FN2+ 2 173.051 0.02
176.0304 C10H4F2N+ 1 176.0306 -1.17
177.046 C9H6FN2O+ 2 177.0459 0.68
178.0464 C10H6F2N+ 1 178.0463 0.47
193.0571 C10H7F2N2+ 1 193.0572 -0.2
200.0619 C11H7FN3+ 2 200.0619 0.36
219.061 C11H7F2N3+ 2 219.0603 3.2
220.0682 C11H8F2N3+ 1 220.0681 0.49
238.0788 C11H10F2N3O+ 1 238.0786 0.53
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0398 1152113.6 717
82.04 59150.3 36
83.0477 77928.1 48
84.0557 18479.3 11
91.0543 16840.8 10
100.0508 8227 5
115.0349 8028.2 5
119.0492 10205.1 6
121.0448 1183400.2 737
127.0354 1237360.5 770
129.0448 257664.1 160
139.0354 1603890.9 999
140.0303 11889.8 7
141.0147 205289.3 127
141.051 891134.9 555
146.0404 20381 12
147.0353 35633.7 22
149.0397 38985.1 24
151.0354 1047964.4 652
153.0384 8428 5
164.0433 24863 15
166.0463 135094.8 84
169.046 1339418.4 834
173.051 240792.6 149
176.0304 12982.5 8
177.046 84840.5 52
178.0464 11098.3 6
193.0571 74355.9 46
200.0619 193629.6 120
219.061 17043 10
220.0682 515354.3 320
238.0788 116745.5 72
//