ACCESSION: MSBNK-Athens_Univ-AU270206
RECORD_TITLE: Finasteride; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2702
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$EXACT_MASS: 372.2776784
CH$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$LINK: CHEMSPIDER
51714
CH$LINK: COMPTOX
DTXSID3020625
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 373.286
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0009000000-7455e7c6f2c3221083c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0695 C4H9+ 1 57.0699 -5.83
69.0332 C4H5O+ 1 69.0335 -4.17
72.0441 C3H6NO+ 1 72.0444 -3.61
81.0695 C6H9+ 1 81.0699 -5.11
95.0857 C7H11+ 1 95.0855 1.84
98.0603 C5H8NO+ 1 98.06 2.88
121.1014 C9H13+ 1 121.1012 1.78
175.1471 C13H19+ 2 175.1481 -5.59
189.1634 C14H21+ 2 189.1638 -2.03
220.1694 C14H22NO+ 1 220.1696 -0.84
255.1744 C18H23O+ 1 255.1743 0.22
272.2018 C18H26NO+ 1 272.2009 3.27
274.2162 C18H28NO+ 1 274.2165 -1.31
300.1968 C19H26NO2+ 1 300.1958 3.36
305.2598 C19H33N2O+ 1 305.2587 3.41
306.2625 C18[13]CH33N2O+ 1 306.2626 -0.43
317.2233 C19H29N2O2+ 1 317.2224 2.98
318.2265 C18[13]CH29N2O2+ 1 318.2263 0.73
319.2284 C17[13]C2H29N2O2+ 1 319.2296 -3.76
373.2864 C23H37N2O2+ 1 373.285 3.86
374.2894 C22[13]CH37N2O2+ 1 374.2889 1.52
375.2921 C21[13]C2H37N2O2+ 1 375.2922 -0.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0695 16340 13
69.0332 16824 13
72.0441 18808 15
81.0695 8992 7
95.0857 20264 16
98.0603 6464 5
121.1014 7156 5
175.1471 14012 11
189.1634 6528 5
220.1694 7588 6
255.1744 8404 6
272.2018 6508 5
274.2162 6388 5
300.1968 7424 6
305.2598 231336 192
306.2625 42916 35
317.2233 311776 258
318.2265 63528 52
319.2284 6140 5
373.2864 1202852 999
374.2894 476096 395
375.2921 53564 44
//
