ACCESSION: MSBNK-LCSB-LU054255
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 3247
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3245
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.986 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9560552.254883
MS$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$SPLASH: splash10-014i-9000000000-9d2292e44e722cd20196
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.75
65.0146 C3HN2- 1 65.0145 1.5
65.9985 C3NO- 1 65.9985 -0.18
66.0099 C2N3- 1 66.0098 2.09
67.0302 C3H3N2- 1 67.0302 0.06
68.0254 C2H2N3- 1 68.0254 -0.03
73.0084 C6H- 2 73.0084 0.46
80.0255 C3H2N3- 2 80.0254 0.73
81.022 C4H3NO- 1 81.022 0.09
82.0174 C3H2N2O- 1 82.0173 2.25
82.0411 C3H4N3- 2 82.0411 0.88
93.0146 C6H2F- 3 93.0146 -0.32
94.0298 C5H4NO- 3 94.0298 -0.3
94.0411 C4H4N3- 3 94.0411 -0.01
95.0251 C4H3N2O- 2 95.0251 -0.2
108.0203 C4H2N3O- 2 108.0203 -0.05
113.0209 C6H3F2- 2 113.0208 0.63
119.0302 C8H4F- 3 119.0303 -0.47
122.0361 C5H4N3O- 3 122.036 1.11
191.0687 C7H7N6O- 2 191.0687 0.2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0301 4068.5 1
65.0146 3643 1
65.9985 21368 9
66.0099 4699.9 1
67.0302 16311.8 6
68.0254 2356011 999
73.0084 2385.5 1
80.0255 4330.2 1
81.022 4303.8 1
82.0174 2533.3 1
82.0411 8244.9 3
93.0146 46092.3 19
94.0298 8535.1 3
94.0411 78728.5 33
95.0251 8533.1 3
108.0203 51722.3 21
113.0209 12920.1 5
119.0302 4513.4 1
122.0361 11757.5 4
191.0687 2977.8 1
//
