ACCESSION: MSBNK-UFZ-WANA050911C9CFPH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 372.277678392
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.885 min

MS$FOCUSED_ION: BASE_PEAK 373.2859
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6633156
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 3.11.2

PK$SPLASH: splash10-00di-0009000000-91f4b79d793359e63886
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.78
  69.0334 C4H5O+ 1 69.0335 -1.39
  72.0807 C4H10N+ 1 72.0808 -1.58
  81.07 C6H9+ 1 81.0699 1.33
  95.0855 C7H11+ 1 95.0855 0.14
  98.06 C5H8NO+ 1 98.06 -0.33
  107.0857 C8H11+ 1 107.0855 1.99
  121.1012 C9H13+ 1 121.1012 -0.2
  175.1481 C13H19+ 1 175.1481 0.07
  177.1635 C13H21+ 1 177.1638 -1.38
  187.1484 C14H19+ 1 187.1481 1.31
  189.1636 C14H21+ 1 189.1638 -1.1
  220.17 C14H22NO+ 1 220.1696 1.78
  232.1689 C15H22NO+ 1 232.1696 -3.16
  255.1742 C18H23O+ 1 255.1743 -0.45
  257.1899 C18H25O+ 1 257.19 -0.31
  272.2009 C18H26NO+ 1 272.2009 -0.02
  274.2165 C18H28NO+ 1 274.2165 -0.01
  305.2587 C19H33N2O+ 1 305.2587 -0.13
  317.2222 C19H29N2O2+ 1 317.2224 -0.35
  373.2847 C23H37N2O2+ 1 373.285 -0.6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0697 7467.4 7
  69.0334 7520.2 7
  72.0807 11051.1 11
  81.07 3581.6 3
  95.0855 6601.9 6
  98.06 2550.7 2
  107.0857 1870.7 1
  121.1012 4329.2 4
  175.1481 5921.5 6
  177.1635 4424.1 4
  187.1484 1458.6 1
  189.1636 4762.9 5
  220.17 5245.8 5
  232.1689 1359.1 1
  255.1742 4589.7 4
  257.1899 2177.2 2
  272.2009 2380.4 2
  274.2165 4338.3 4
  305.2587 109602.4 115
  317.2222 3507.2 3
  373.2847 946891.6 999
//