MassBank Record: SM858801



 Finasteride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM858801
RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8588

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$EXACT_MASS: 372.27768 CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2/C(=N/C(C)(C)C)/O)CC[C@@H]4[C@@]3(C=CC(=N4)O)C 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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.528 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.1692 MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0900000000-a55cf309ee5a976c5e45 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 88.0757 C4H10NO+ 1 88.0757 0.05 151.054 C12H7+ 1 151.0542 -1.64 152.062 C12H8+ 1 152.0621 -0.1 165.0699 C13H9+ 1 165.0699 0.1 166.0778 C13H10+ 1 166.0777 0.3 167.0855 C13H11+ 1 167.0855 -0.04 169.0649 C12H9O+ 1 169.0648 0.68 256.1695 C17H22NO+ 1 256.1696 -0.21 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 88.0757 678846.1 2 151.054 403850.9 1 152.062 11111366 39 165.0699 14000327 50 166.0778 4908415 17 167.0855 279274080 999 169.0649 366495.1 1 256.1695 968164.9 3 //