ACCESSION: MSBNK-LCSB-LU054205
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 75; 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 6801
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6798
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
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$CHROMATOGRAPHY: RETENTION_TIME 13.017 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6284659.5
MS$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$SPLASH: splash10-00g0-2900000000-611758e8e76ba73f1f5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 1.02
53.0386 C4H5+ 1 53.0386 0.58
55.0179 C3H3O+ 1 55.0178 0.46
55.0291 C2H3N2+ 1 55.0291 1.31
57.0135 C3H2F+ 1 57.0135 0.31
63.0229 C5H3+ 2 63.0229 -1.15
65.0385 C5H5+ 2 65.0386 -1.31
70.0399 C2H4N3+ 1 70.04 -0.35
75.0229 C6H3+ 2 75.0229 -0.2
77.0022 C5HO+ 2 77.0022 0.37
77.0386 C6H5+ 3 77.0386 -0.04
82.04 C3H4N3+ 2 82.04 -0.01
83.0478 C3H5N3+ 2 83.0478 -0.34
84.0556 C3H6N3+ 2 84.0556 -0.47
91.0543 C7H7+ 3 91.0542 0.35
95.0291 C6H4F+ 3 95.0292 -0.73
95.0492 C6H7O+ 3 95.0491 0.42
99.0229 C8H3+ 4 99.0229 0.09
100.0506 C3H6N3O+ 2 100.0505 0.24
101.0197 C5H3F2+ 2 101.0197 -0.01
101.0386 C8H5+ 4 101.0386 -0.08
105.0447 C6H5N2+ 3 105.0447 0.19
107.0291 C7H4F+ 3 107.0292 -0.23
109.0449 C7H6F+ 3 109.0448 0.82
113.0398 C6H6FO+ 4 113.0397 0.4
115.0355 C6H5F2+ 2 115.0354 0.77
115.0541 C9H7+ 4 115.0542 -0.74
119.0492 C8H7O+ 4 119.0491 0.71
121.0448 C8H6F+ 3 121.0448 0.3
123.0353 C6H4FN2+ 3 123.0353 -0.21
125.0386 C10H5+ 5 125.0386 -0.07
127.0354 C7H5F2+ 2 127.0354 0.21
129.0447 C8H5N2+ 4 129.0447 0.01
130.0419 C9H6O+ 3 130.0413 4.4
131.0297 C6H5F2O+ 3 131.0303 -4.35
137.0398 C8H6FO+ 5 137.0397 0.58
139.0354 C8H5F2+ 2 139.0354 0.26
140.0305 C7H4F2N+ 1 140.0306 -1.12
141.0147 C7H3F2O+ 3 141.0146 0.03
141.051 C8H7F2+ 2 141.051 -0.03
145.0449 C10H6F+ 3 145.0448 0.83
146.04 C9H5FN+ 3 146.0401 -0.08
147.0353 C8H4FN2+ 3 147.0353 0.17
149.0397 C9H6FO+ 5 149.0397 -0.39
151.0354 C9H5F2+ 2 151.0354 0.35
152.0305 C8H4F2N+ 1 152.0306 -0.62
152.0435 C9H6F2+ 2 152.0432 2.07
153.0383 C8H5F2N+ 1 153.0385 -0.89
153.0448 C10H5N2+ 4 153.0447 0.73
154.0219 C8H4F2O+ 3 154.0225 -3.51
154.0399 C9H4N3+ 5 154.04 -0.43
156.0619 C8H8F2N+ 1 156.0619 -0.32
158.0401 C10H5FN+ 3 158.0401 0.15
163.0554 C10H8FO+ 5 163.0554 0.37
164.043 C10H6F2+ 2 164.0432 -1.21
164.0506 C9H7FNO+ 4 164.0506 0.13
166.0464 C9H6F2N+ 1 166.0463 0.52
167.05 C12H7O+ 5 167.0491 5.14
169.046 C9H7F2O+ 3 169.0459 0.33
170.071 C5H7FN6+ 5 170.0711 -0.18
171.0552 C10H7N2O+ 3 171.0553 -0.41
173.0511 C10H6FN2+ 3 173.051 0.58
176.0307 C10H4F2N+ 1 176.0306 0.64
177.0458 C9H6FN2O+ 4 177.0459 -0.35
178.0336 C9H4F2N2+ 1 178.0337 -0.78
178.0462 C10H6F2N+ 1 178.0463 -0.62
192.0492 C10H6F2N2+ 1 192.0494 -0.71
193.0572 C10H7F2N2+ 1 193.0572 0.27
200.0619 C11H7FN3+ 4 200.0619 0.24
219.0601 C11H7F2N3+ 2 219.0603 -0.73
220.0681 C11H8F2N3+ 2 220.0681 -0.08
238.0781 C11H10F2N3O+ 2 238.0786 -2.09
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
51.0229 3037.5 2
53.0022 5367.9 3
53.0386 5165.9 3
55.0179 92856.8 63
55.0291 16093.5 10
57.0135 2851.3 1
63.0229 3599 2
65.0385 3223.3 2
70.0399 1465397.9 999
75.0229 61516.5 41
77.0022 2895.4 1
77.0386 40606.9 27
82.04 62311.3 42
83.0478 45016.7 30
84.0556 8252.4 5
91.0543 128095.9 87
95.0291 7149.2 4
95.0492 14394.6 9
99.0229 6034.6 4
100.0506 16745.3 11
101.0197 8184.9 5
101.0386 51697.4 35
105.0447 6223.7 4
107.0291 7308 4
109.0449 45971.9 31
113.0398 4519.7 3
115.0355 13883.2 9
115.0541 5930.5 4
119.0492 144862.2 98
121.0448 1028295.7 701
123.0353 5069.8 3
125.0386 4657.6 3
127.0354 1258561.6 857
129.0447 474942.4 323
130.0419 2400.1 1
131.0297 2273.2 1
137.0398 14535.6 9
139.0354 1327482.5 904
140.0305 8728.9 5
141.0147 163981.1 111
141.051 422532.8 288
145.0449 10543.1 7
146.04 44081.5 30
147.0353 183605.7 125
149.0397 15951.3 10
151.0354 977279.8 666
152.0305 3395.2 2
152.0435 5313.8 3
153.0383 12678.1 8
153.0448 13909.8 9
154.0219 3808.5 2
154.0399 9545.9 6
156.0619 3038.7 2
158.0401 4097.7 2
163.0554 12760.6 8
164.043 31309 21
164.0506 9805.1 6
166.0464 89885.8 61
167.05 5430.5 3
169.046 218601.7 149
170.071 7577.6 5
171.0552 3347.6 2
173.0511 157923.8 107
176.0307 11896.1 8
177.0458 19780 13
178.0336 2803.8 1
178.0462 9319.1 6
192.0492 4301.5 2
193.0572 26236.9 17
200.0619 61652.4 42
219.0601 8673.5 5
220.0681 46409 31
238.0781 7075.8 4
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