ACCESSION: MSBNK-LCSB-LU054206
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 90; 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 6761
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6759
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5308753.5
MS$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$SPLASH: splash10-00b9-3900000000-7fdda22327e78cb755cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.52
53.0022 C3HO+ 1 53.0022 0.23
53.0386 C4H5+ 1 53.0386 0.22
55.0178 C3H3O+ 1 55.0178 -0.1
55.0291 C2H3N2+ 1 55.0291 0.06
57.0135 C3H2F+ 1 57.0135 -0.36
63.0229 C5H3+ 2 63.0229 -0.49
65.0386 C5H5+ 2 65.0386 -0.37
70.0399 C2H4N3+ 1 70.04 -0.89
75.0229 C6H3+ 2 75.0229 -0.7
77.0021 C5HO+ 2 77.0022 -1.21
77.0385 C6H5+ 2 77.0386 -0.73
82.0399 C3H4N3+ 2 82.04 -0.48
83.0477 C3H5N3+ 2 83.0478 -0.7
84.0557 C3H6N3+ 3 84.0556 1.25
91.0542 C7H7+ 3 91.0542 -0.23
95.0292 C6H4F+ 3 95.0292 0
95.0492 C6H7O+ 3 95.0491 0.26
99.0229 C8H3+ 4 99.0229 -0.06
100.0505 C3H6N3O+ 2 100.0505 -0.45
101.0197 C5H3F2+ 2 101.0197 -0.24
101.0385 C8H5+ 4 101.0386 -0.3
105.0446 C6H5N2+ 3 105.0447 -0.75
107.0291 C7H4F+ 3 107.0292 -0.59
109.0448 C7H6F+ 3 109.0448 -0.09
113.0398 C6H6FO+ 4 113.0397 1.07
115.0354 C6H5F2+ 2 115.0354 0.57
115.0542 C9H7+ 4 115.0542 -0.21
119.0491 C8H7O+ 4 119.0491 -0.06
121.0448 C8H6F+ 3 121.0448 -0.27
123.0352 C6H4FN2+ 3 123.0353 -0.64
125.0385 C10H5+ 5 125.0386 -0.56
127.0353 C7H5F2+ 2 127.0354 -0.27
129.0446 C8H5N2+ 4 129.0447 -0.7
130.0419 C9H6O+ 3 130.0413 4.63
131.03 C6H5F2O+ 3 131.0303 -2.02
137.0398 C8H6FO+ 5 137.0397 0.25
139.0353 C8H5F2+ 2 139.0354 -0.29
140.0306 C7H4F2N+ 1 140.0306 -0.03
141.0146 C7H3F2O+ 3 141.0146 -0.51
141.051 C8H7F2+ 2 141.051 -0.57
145.0451 C10H6F+ 3 145.0448 1.78
146.0401 C9H5FN+ 3 146.0401 0.24
147.0353 C8H4FN2+ 3 147.0353 -0.35
149.0397 C9H6FO+ 5 149.0397 0.02
151.0353 C9H5F2+ 2 151.0354 -0.36
152.0306 C8H4F2N+ 1 152.0306 -0.22
152.0432 C9H6F2+ 2 152.0432 -0.24
153.0383 C8H5F2N+ 1 153.0385 -0.79
153.0449 C10H5N2+ 4 153.0447 1.32
154.0223 C8H4F2O+ 3 154.0225 -0.83
154.0399 C9H4N3+ 5 154.04 -0.43
158.04 C10H5FN+ 3 158.0401 -0.04
163.0554 C10H8FO+ 5 163.0554 -0.09
164.0432 C10H6F2+ 2 164.0432 0
164.0506 C9H7FNO+ 4 164.0506 -0.24
166.0461 C9H6F2N+ 1 166.0463 -0.86
167.0302 C9H5F2O+ 3 167.0303 -0.53
169.0459 C9H7F2O+ 3 169.0459 -0.04
173.0509 C10H6FN2+ 3 173.051 -0.03
176.0308 C10H4F2N+ 1 176.0306 1.07
192.0489 C10H6F2N2+ 1 192.0494 -2.3
193.0569 C10H7F2N2+ 1 193.0572 -1.31
220.0681 C11H8F2N3+ 2 220.0681 -0.08
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.023 4778.3 3
53.0022 6802.5 5
53.0386 12289.6 9
55.0178 93457.4 69
55.0291 19130 14
57.0135 3125.1 2
63.0229 6955 5
65.0386 8739.8 6
70.0399 1343845.8 999
75.0229 243558 181
77.0021 16834.5 12
77.0385 66656.2 49
82.0399 81116.4 60
83.0477 27857.9 20
84.0557 5097.6 3
91.0542 184055.5 136
95.0292 16904.1 12
95.0492 28825.5 21
99.0229 36616.2 27
100.0505 13098 9
101.0197 39752.7 29
101.0385 132437.9 98
105.0446 10514.1 7
107.0291 36470.9 27
109.0448 103412.8 76
113.0398 19466.8 14
115.0354 25704.7 19
115.0542 4364.5 3
119.0491 250814.9 186
121.0448 571426.1 424
123.0352 27995.4 20
125.0385 12430.2 9
127.0353 1054247.4 783
129.0446 715227.9 531
130.0419 5409.6 4
131.03 15585 11
137.0398 42244 31
139.0353 795952.1 591
140.0306 8256.2 6
141.0146 131611.7 97
141.051 166596.3 123
145.0451 4012.1 2
146.0401 36342.7 27
147.0353 439763.5 326
149.0397 9247.2 6
151.0353 873233.7 649
152.0306 3581.3 2
152.0432 3078.4 2
153.0383 10984.4 8
153.0449 12434.5 9
154.0223 4768.4 3
154.0399 24262.5 18
158.04 2791.8 2
163.0554 3688 2
164.0432 22999.2 17
164.0506 6355.3 4
166.0461 40868.7 30
167.0302 4046.6 3
169.0459 36751.9 27
173.0509 52715.7 39
176.0308 8441.2 6
192.0489 2199.1 1
193.0569 2417.3 1
220.0681 3517.3 2
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