ACCESSION: MSBNK-UFZ-WANA050913D9F1PH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-05fr-1109000000-58b831cf251ec4a8b71e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.65
  67.0542 C5H7+ 1 67.0542 -0.54
  69.0335 C4H5O+ 1 69.0335 -0.4
  72.0444 C3H6NO+ 1 72.0444 -0.2
  72.0808 C4H10N+ 1 72.0808 0.43
  81.07 C6H9+ 1 81.0699 1.05
  86.0603 C4H8NO+ 1 86.06 2.95
  93.0699 C7H9+ 1 93.0699 0.51
  95.0857 C7H11+ 1 95.0855 1.75
  96.0447 C5H6NO+ 1 96.0444 3.03
  98.0602 C5H8NO+ 1 98.06 1.7
  105.0698 C8H9+ 1 105.0699 -0.43
  107.0857 C8H11+ 1 107.0855 1.99
  109.1016 C8H13+ 1 109.1012 3.91
  110.0602 C6H8NO+ 1 110.06 1.21
  119.0858 C9H11+ 1 119.0855 2.04
  121.1014 C9H13+ 1 121.1012 2.13
  124.0759 C7H10NO+ 1 124.0757 1.85
  126.0917 C7H12NO+ 1 126.0913 2.6
  131.0861 C10H11+ 1 131.0855 4.45
  133.1013 C10H13+ 1 133.1012 0.94
  135.117 C10H15+ 1 135.1168 1.38
  138.0913 C8H12NO+ 1 138.0913 -0.13
  145.1015 C11H13+ 1 145.1012 1.97
  147.1171 C11H15+ 1 147.1168 1.52
  149.1325 C11H17+ 1 149.1325 -0.14
  161.0962 C11H13O+ 1 161.0961 0.97
  161.1328 C12H17+ 1 161.1325 2.24
  173.1328 C13H17+ 1 173.1325 1.65
  175.1484 C13H19+ 1 175.1481 1.38
  177.1642 C13H21+ 1 177.1638 2.24
  183.1169 C14H15+ 1 183.1168 0.62
  185.1331 C14H17+ 1 185.1325 3.11
  187.1486 C14H19+ 1 187.1481 2.29
  189.164 C14H21+ 1 189.1638 1.4
  197.1328 C15H17+ 1 197.1325 1.5
  201.1274 C14H17O+ 1 201.1274 0.19
  203.1434 C14H19O+ 1 203.143 1.72
  213.1646 C16H21+ 1 213.1638 3.71
  215.1432 C15H19O+ 1 215.143 0.76
  215.1794 C16H23+ 1 215.1794 -0.2
  220.1701 C14H22NO+ 1 220.1696 2.33
  227.1803 C17H23+ 1 227.1794 4
  232.17 C15H22NO+ 1 232.1696 1.97
  237.1638 C18H21+ 1 237.1638 0.04
  239.1799 C18H23+ 1 239.1794 1.78
  249.1963 C15H25N2O+ 1 249.1961 0.75
  255.1745 C18H23O+ 1 255.1743 0.75
  256.2068 C18H26N+ 1 256.206 3.17
  257.1906 C18H25O+ 1 257.19 2.54
  272.2018 C18H26NO+ 1 272.2009 3.34
  274.2168 C18H28NO+ 1 274.2165 0.88
  283.1694 C19H23O2+ 1 283.1693 0.43
  300.1966 C19H26NO2+ 1 300.1958 2.76
  305.2591 C19H33N2O+ 1 305.2587 1.07
  317.2222 C19H29N2O2+ 1 317.2224 -0.45
  331.2746 C21H35N2O+ 1 331.2744 0.51
  355.2744 C23H35N2O+ 1 355.2744 -0.05
  373.285 C23H37N2O2+ 1 373.285 0.13
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.0697 29004.9 76
  67.0542 1480 3
  69.0335 23588.5 61
  72.0444 3546.9 9
  72.0808 15496.3 40
  81.07 9160.6 24
  86.0603 2028.7 5
  93.0699 3679.7 9
  95.0857 20578.6 53
  96.0447 2472.1 6
  98.0602 7457.7 19
  105.0698 2040.5 5
  107.0857 5276.8 13
  109.1016 2773.1 7
  110.0602 1910.6 5
  119.0858 2847.9 7
  121.1014 9578.1 25
  124.0759 1825 4
  126.0917 1622.7 4
  131.0861 2044.6 5
  133.1013 4361.1 11
  135.117 5389.1 14
  138.0913 1410.2 3
  145.1015 3060.1 8
  147.1171 5551.3 14
  149.1325 1991.7 5
  161.0962 2230.9 5
  161.1328 1572.1 4
  173.1328 6561.4 17
  175.1484 21615.4 56
  177.1642 6743 17
  183.1169 1796.4 4
  185.1331 5108.6 13
  187.1486 5154.8 13
  189.164 10411.3 27
  197.1328 1462.1 3
  201.1274 1194.6 3
  203.1434 2870.7 7
  213.1646 2971.5 7
  215.1432 1899.8 4
  215.1794 1543.6 4
  220.1701 9216.5 24
  227.1803 3026.5 7
  232.17 2897.9 7
  237.1638 4135.1 10
  239.1799 2360 6
  249.1963 4513.3 11
  255.1745 10994 28
  256.2068 1884 4
  257.1906 1507.8 3
  272.2018 5532.6 14
  274.2168 5842.2 15
  283.1694 2218.3 5
  300.1966 1554.3 4
  305.2591 204014.4 535
  317.2222 4325.9 11
  331.2746 1296.9 3
  355.2744 2221.6 5
  373.285 380823.9 999
//