ACCESSION: MSBNK-LCSB-LU054102
RECORD_TITLE: Finasteride; 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 541
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 9266
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9265
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Finasteride
CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H36N2O2
CH$EXACT_MASS: 372.2777
CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
CH$LINK: CAS
98319-26-7
CH$LINK: CHEBI
5062
CH$LINK: KEGG
D00321
CH$LINK: PUBCHEM
CID:57363
CH$LINK: INCHIKEY
DBEPLOCGEIEOCV-WSBQPABSSA-N
CH$LINK: CHEMSPIDER
51714
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18565249
MS$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$SPLASH: splash10-00di-0009000000-b9fed6e8e0a3c181de56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.21
69.0335 C4H5O+ 1 69.0335 -0.43
72.0806 C4H10N+ 1 72.0808 -1.84
95.0855 C7H11+ 1 95.0855 -0.23
121.1011 C9H13+ 1 121.1012 -0.69
175.1483 C13H19+ 1 175.1481 0.72
177.1635 C13H21+ 1 177.1638 -1.33
189.1632 C14H21+ 1 189.1638 -3.3
220.1696 C14H22NO+ 1 220.1696 -0.12
255.1747 C18H23O+ 1 255.1743 1.43
274.2168 C18H28NO+ 1 274.2165 0.98
305.2587 C19H33N2O+ 1 305.2587 -0.29
317.2221 C19H29N2O2+ 1 317.2224 -0.87
373.2848 C23H37N2O2+ 1 373.285 -0.42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
57.0699 36571.8 2
69.0335 29374.5 1
72.0806 22778.6 1
95.0855 28557.8 1
121.1011 22732.9 1
175.1483 17968.5 1
177.1635 21584.2 1
189.1632 19315.1 1
220.1696 23264.1 1
255.1747 19143.8 1
274.2168 21925.6 1
305.2587 616439.9 36
317.2221 149741.4 8
373.2848 16999892 999
//
