ACCESSION: MSBNK-LCSB-LU054202
RECORD_TITLE: Fluconazole; LC-ESI-QFT; MS2; CE: 30; 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 6831
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6829
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 7762332.375
MS$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$SPLASH: splash10-00dr-0190000000-0644e4b25398a036d0bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.67
82.0401 C3H4N3+ 2 82.04 1.19
124.051 C5H6N3O+ 3 124.0505 3.43
127.0352 C7H5F2+ 2 127.0354 -1.23
139.0351 C8H5F2+ 2 139.0354 -1.82
141.0148 C7H3F2O+ 3 141.0146 0.9
141.0509 C8H7F2+ 2 141.051 -0.68
149.0403 C9H6FO+ 5 149.0397 3.81
151.0352 C9H5F2+ 2 151.0354 -0.97
166.0465 C9H6F2N+ 1 166.0463 1.44
168.0623 C9H8F2N+ 1 168.0619 1.91
169.0459 C9H7F2O+ 3 169.0459 -0.22
187.0565 C12H8FO+ 4 187.0554 6.24
193.0573 C10H7F2N2+ 1 193.0572 0.74
200.0621 C11H7FN3+ 4 200.0619 1.08
201.0717 C13H10FO+ 4 201.071 3.31
208.0682 C10H8F2N3+ 2 208.0681 0.69
220.068 C11H8F2N3+ 2 220.0681 -0.15
238.0786 C11H10F2N3O+ 2 238.0786 -0.23
289.1007 C13H11F2N6+ 1 289.1008 -0.19
307.1113 C13H13F2N6O+ 1 307.1113 -0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
70.0399 605099.7 202
82.0401 5314.1 1
124.051 3266.3 1
127.0352 66385.1 22
139.0351 23928.2 8
141.0148 6052.5 2
141.0509 53126 17
149.0403 3467.8 1
151.0352 31171.7 10
166.0465 6267.4 2
168.0623 4299.9 1
169.0459 1017173.2 340
187.0565 50588.2 16
193.0573 6866.1 2
200.0621 25538 8
201.0717 13537.5 4
208.0682 3961.9 1
220.068 2986905.5 999
238.0786 2895123.8 968
289.1007 135078.5 45
307.1113 401215 134
//
