ACCESSION: MSBNK-LCSB-LU054204
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 60; 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 6803
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6800
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8220527.59375
MS$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$SPLASH: splash10-00di-2910000000-a738091339101f3cff4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.08
55.0179 C3H3O+ 1 55.0178 0.18
55.0291 C2H3N2+ 1 55.0291 -0.22
70.0399 C2H4N3+ 1 70.04 -0.45
75.0229 C6H3+ 2 75.0229 -0.09
77.0385 C6H5+ 2 77.0386 -0.43
82.04 C3H4N3+ 2 82.04 0.08
83.0478 C3H5N3+ 2 83.0478 0.12
84.0556 C3H6N3+ 2 84.0556 -0.56
91.0542 C7H7+ 3 91.0542 -0.15
100.0507 C3H6N3O+ 1 100.0505 1.61
101.0386 C8H5+ 4 101.0386 0.15
107.0291 C7H4F+ 3 107.0292 -0.81
109.0448 C7H6F+ 3 109.0448 0.26
115.0543 C9H7+ 4 115.0542 0.71
119.0492 C8H7O+ 4 119.0491 0.71
121.0448 C8H6F+ 3 121.0448 0.17
127.0354 C7H5F2+ 2 127.0354 -0.09
129.0447 C8H5N2+ 4 129.0447 -0.1
139.0354 C8H5F2+ 2 139.0354 0.15
140.0305 C7H4F2N+ 1 140.0306 -1.01
141.0147 C7H3F2O+ 3 141.0146 0.57
141.051 C8H7F2+ 2 141.051 -0.24
146.0401 C9H5FN+ 3 146.0401 0.65
147.0353 C8H4FN2+ 3 147.0353 -0.14
149.0397 C9H6FO+ 5 149.0397 -0.18
151.0354 C9H5F2+ 2 151.0354 0.14
152.0431 C9H6F2+ 2 152.0432 -0.64
153.0384 C8H5F2N+ 1 153.0385 -0.3
153.0446 C10H5N2+ 4 153.0447 -0.57
156.0619 C8H8F2N+ 1 156.0619 0.07
163.0554 C10H8FO+ 5 163.0554 0.37
164.0432 C10H6F2+ 2 164.0432 -0.28
164.0506 C9H7FNO+ 4 164.0506 -0.24
165.0513 C10H7F2+ 2 165.051 1.41
166.0463 C9H6F2N+ 1 166.0463 0.33
167.0301 C9H5F2O+ 3 167.0303 -1.08
167.0502 C12H7O+ 4 167.0491 6.05
168.0622 C9H8F2N+ 1 168.0619 1.64
169.046 C9H7F2O+ 3 169.0459 0.05
171.056 C10H7N2O+ 3 171.0553 4.32
172.0556 C6H6F2N4+ 3 172.0555 0.39
173.051 C10H6FN2+ 3 173.051 0.41
176.0308 C10H4F2N+ 1 176.0306 0.73
177.0458 C9H6FN2O+ 4 177.0459 -0.35
178.0345 C9H4F2N2+ 1 178.0337 4.62
178.0462 C10H6F2N+ 1 178.0463 -0.54
187.0565 C12H8FO+ 4 187.0554 6.08
193.0573 C10H7F2N2+ 1 193.0572 0.5
200.0619 C11H7FN3+ 4 200.0619 0.4
208.068 C10H8F2N3+ 2 208.0681 -0.26
219.0605 C11H7F2N3+ 2 219.0603 1.22
220.0681 C11H8F2N3+ 2 220.0681 0.06
238.0787 C11H10F2N3O+ 2 238.0786 0.02
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0386 2492.8 1
55.0179 72840.9 51
55.0291 11046.2 7
70.0399 1418357 999
75.0229 10142.2 7
77.0385 10123.7 7
82.04 32426.9 22
83.0478 45848.5 32
84.0556 12366.9 8
91.0542 39275 27
100.0507 14538.9 10
101.0386 8881 6
107.0291 2716.2 1
109.0448 7100.7 5
115.0543 3771.8 2
119.0492 27297.8 19
121.0448 824607.1 580
127.0354 1127933.8 794
129.0447 126446.3 89
139.0354 1141565.9 804
140.0305 4402.2 3
141.0147 151863.6 106
141.051 640598.4 451
146.0401 26569.9 18
147.0353 25870 18
149.0397 22245.2 15
151.0354 855049.5 602
152.0431 2905.6 2
153.0384 8706.5 6
153.0446 4412.9 3
156.0619 4740.6 3
163.0554 18172.9 12
164.0432 19907 14
164.0506 5537.1 3
165.0513 10517.8 7
166.0463 122725.7 86
167.0301 2510.6 1
167.0502 16227.9 11
168.0622 5327.9 3
169.046 988430.3 696
171.056 2957.2 2
172.0556 14602.7 10
173.051 241575.1 170
176.0308 9484.3 6
177.0458 44656.1 31
178.0345 2620.4 1
178.0462 13588 9
187.0565 10654.3 7
193.0573 71830.1 50
200.0619 240712.2 169
208.068 6672.5 4
219.0605 14213.3 10
220.0681 451816.3 318
238.0787 102989.4 72
//
