ACCESSION: MSBNK-LCSB-LU054253
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 542
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3237
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 306.1041
CH$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$LINK: CHEMSPIDER
3248
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 305.0967
MS$FOCUSED_ION: PRECURSOR_M/Z 305.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9127734.273438
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-9300000000-62e339d216a980e66979
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0303 C2H3N2- 1 55.0302 1.54
65.0146 C3HN2- 1 65.0145 0.56
65.9985 C3NO- 1 65.9985 0.05
66.0099 C2N3- 1 66.0098 1.28
67.0302 C3H3N2- 1 67.0302 0.06
68.0254 C2H2N3- 1 68.0254 0.19
81.0221 C4H3NO- 1 81.022 0.84
82.0412 C3H4N3- 3 82.0411 1.62
93.0146 C6H2F- 3 93.0146 -0.32
94.0298 C5H4NO- 3 94.0298 0.03
94.0411 C4H4N3- 3 94.0411 -0.01
95.0251 C4H3N2O- 2 95.0251 0.12
108.0203 C4H2N3O- 2 108.0203 0.09
113.0208 C6H3F2- 2 113.0208 -0.65
122.036 C5H4N3O- 3 122.036 0.11
136.0518 C6H6N3O- 3 136.0516 1.06
137.047 C5H5N4O- 1 137.0469 1.1
149.0467 C6H5N4O- 1 149.0469 -1.02
149.058 C5H5N6- 3 149.0581 -0.73
164.0577 C6H6N5O- 1 164.0578 -0.38
191.0687 C7H7N6O- 2 191.0687 0.2
202.0425 C10H5FN3O- 4 202.0422 1.62
222.0485 C10H6F2N3O- 3 222.0484 0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0303 2087 1
65.0146 6320.5 3
65.9985 10672.7 5
66.0099 2563.2 1
67.0302 9797.5 4
68.0254 1988868.5 999
81.0221 6488.1 3
82.0412 9539 4
93.0146 4269.4 2
94.0298 18992.6 9
94.0411 129551.2 65
95.0251 12472.1 6
108.0203 160992.8 80
113.0208 8849 4
122.036 137058.7 68
136.0518 4425.1 2
137.047 4001.3 2
149.0467 8930 4
149.058 15422.5 7
164.0577 12480 6
191.0687 505397.9 253
202.0425 12196.9 6
222.0485 5922.1 2
//
