MassBank Record: UF411501



 Finasteride; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411501
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4115

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: 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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.045 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0ab9-1319000000-9f18f09bea4e9168f1df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0649 C4H8N+ 1 70.0651 -3.01 72.0444 C3H6NO+ 1 72.0444 0.06 77.0387 C6H5+ 1 77.0386 1.89 79.0543 C6H7+ 1 79.0542 0.96 81.07 C6H9+ 1 81.0699 1.19 83.0857 C6H11+ 1 83.0855 2.68 86.0602 C4H8NO+ 1 86.06 1.28 91.0544 C7H7+ 1 91.0542 1.47 93.07 C7H9+ 1 93.0699 1.37 95.0856 C7H11+ 1 95.0855 0.88 96.0445 C5H6NO+ 1 96.0444 1.65 96.089 C2H12N2O2+ 1 96.0893 -3.14 98.0602 C5H8NO+ 1 98.06 1.37 105.07 C8H9+ 1 105.0699 1.55 107.0857 C8H11+ 1 107.0855 1.25 108.0811 C7H10N+ 1 108.0808 3.42 109.0649 C7H9O+ 1 109.0648 0.55 109.1013 C8H13+ 1 109.1012 1.52 110.0602 C6H8NO+ 1 110.06 1.65 112.0759 C6H10NO+ 1 112.0757 2.19 117.0701 C9H9+ 1 117.0699 1.48 119.0857 C9H11+ 1 119.0855 1.66 121.065 C8H9O+ 1 121.0648 1.91 121.1014 C9H13+ 1 121.1012 1.65 122.0602 C7H8NO+ 1 122.06 1.2 124.0759 C7H10NO+ 1 124.0757 1.62 126.0916 C7H12NO+ 1 126.0913 1.66 129.07 C10H9+ 1 129.0699 1.1 131.0857 C10H11+ 1 131.0855 1.38 133.1014 C10H13+ 1 133.1012 1.55 135.1171 C10H15+ 1 135.1168 1.92 136.0759 C8H10NO+ 1 136.0757 1.17 138.0917 C8H12NO+ 1 138.0913 2.3 143.0858 C11H11+ 1 143.0855 2.16 145.1014 C11H13+ 1 145.1012 1.75 147.0807 C10H11O+ 1 147.0804 1.82 147.117 C11H15+ 1 147.1168 1.45 148.1205 C6H16N2O2+ 1 148.1206 -1 149.0962 C10H13O+ 1 149.0961 0.4 149.1327 C11H17+ 1 149.1325 1.47 150.0915 C9H12NO+ 1 150.0913 1.3 152.1072 C9H14NO+ 1 152.107 1.5 155.0858 C12H11+ 1 155.0855 1.65 157.1014 C12H13+ 1 157.1012 1.64 159.0807 C11H11O+ 1 159.0804 1.4 159.1171 C12H15+ 1 159.1168 1.83 161.0964 C11H13O+ 1 161.0961 1.88 161.1329 C12H17+ 1 161.1325 2.59 163.1121 C11H15O+ 1 163.1117 2.08 164.1073 C10H14NO+ 1 164.107 1.59 166.123 C10H16NO+ 1 166.1226 2.16 169.1016 C13H13+ 1 169.1012 2.32 171.1174 C13H15+ 1 171.1168 3.31 173.0969 C12H13O+ 1 173.0961 4.41 173.1329 C13H17+ 1 173.1325 2.24 175.112 C12H15O+ 1 175.1117 1.6 175.1484 C13H19+ 1 175.1481 1.64 176.1072 C11H14NO+ 1 176.107 1.32 177.1641 C13H21+ 1 177.1638 1.91 178.1229 C11H16NO+ 1 178.1226 1.42 180.1384 C11H18NO+ 1 180.1383 0.41 181.1014 C14H13+ 1 181.1012 1.4 183.1174 C14H15+ 1 183.1168 3.25 185.1327 C14H17+ 1 185.1325 1.43 187.1484 C14H19+ 1 187.1481 1.69 189.1641 C14H21+ 1 189.1638 1.69 190.1675 C9H22N2O2+ 1 190.1676 -0.22 192.139 C12H18NO+ 1 192.1383 3.7 195.1172 C15H15+ 1 195.1168 1.71 197.1327 C15H17+ 1 197.1325 1.03 199.112 C14H15O+ 1 199.1117 1.4 199.1487 C15H19+ 1 199.1481 2.89 201.1277 C14H17O+ 1 201.1274 1.5 201.1639 C15H21+ 1 201.1638 0.85 203.1435 C14H19O+ 1 203.143 2.05 203.1799 C15H23+ 1 203.1794 2.31 204.1751 C14H22N+ 1 204.1747 2.22 209.1329 C16H17+ 1 209.1325 1.79 211.1482 C16H19+ 1 211.1481 0.29 213.1277 C15H17O+ 1 213.1274 1.58 213.1642 C16H21+ 1 213.1638 1.9 215.1434 C15H19O+ 1 215.143 1.54 215.1799 C16H23+ 1 215.1794 2.27 220.17 C14H22NO+ 1 220.1696 1.72 222.1856 C14H24NO+ 1 222.1852 1.6 227.1433 C16H19O+ 1 227.143 1.34 227.1799 C17H23+ 1 227.1794 1.9 229.1593 C16H21O+ 1 229.1587 2.82 229.1955 C17H25+ 1 229.1951 1.98 232.1701 C15H22NO+ 1 232.1696 2.29 234.1847 C15H24NO+ 1 234.1852 -2.32 237.1642 C18H21+ 1 237.1638 1.99 239.1799 C18H23+ 1 239.1794 2.08 241.1595 C17H21O+ 1 241.1587 3.35 246.1864 C16H24NO+ 1 246.1852 4.62 247.1475 C19H19+ 1 247.1481 -2.5 249.1966 C15H25N2O+ 1 249.1961 1.99 254.1909 C18H24N+ 1 254.1903 2.35 255.1749 C18H23O+ 1 255.1743 2.24 256.2068 C18H26N+ 1 256.206 3.16 257.1909 C18H25O+ 1 257.19 3.34 258.1859 C17H24NO+ 1 258.1852 2.68 265.1597 C19H21O+ 1 265.1587 3.65 272.2013 C18H26NO+ 1 272.2009 1.57 274.2171 C18H28NO+ 1 274.2165 2 276.2318 C18H30NO+ 1 276.2322 -1.34 282.1857 C19H24NO+ 1 282.1852 1.69 283.1695 C19H23O2+ 1 283.1693 0.89 288.2332 C19H30NO+ 1 288.2322 3.42 299.2129 C19H27N2O+ 1 299.2118 3.8 300.1965 C19H26NO2+ 1 300.1958 2.43 305.2594 C19H33N2O+ 1 305.2587 2 306.2628 C14H34N4O3+ 1 306.2625 0.73 317.2232 C19H29N2O2+ 1 317.2224 2.68 331.275 C21H35N2O+ 1 331.2744 1.69 355.275 C23H35N2O+ 1 355.2744 1.64 356.2781 C18H36N4O3+ 1 356.2782 -0.39 357.2544 C22H33N2O2+ 1 357.2537 2.17 373.2855 C23H37N2O2+ 1 373.285 1.49 PK$NUM_PEAK: 119 PK$PEAK: m/z int. rel.int. 70.0649 3248.1 1 72.0444 20918.3 9 77.0387 2352.5 1 79.0543 27946.2 13 81.07 66666.5 31 83.0857 4650.8 2 86.0602 19686.4 9 91.0544 21220.1 10 93.07 62709.5 29 95.0856 192373.7 91 96.0445 21050.6 9 96.089 11920.2 5 98.0602 54619.2 25 105.07 35695.1 16 107.0857 63936.8 30 108.0811 4104.1 1 109.0649 4457.9 2 109.1013 30298 14 110.0602 23269.1 11 112.0759 3703.2 1 117.0701 5319.6 2 119.0857 37461.3 17 121.065 5882.4 2 121.1014 68674.1 32 122.0602 18577.1 8 124.0759 19821.4 9 126.0916 18488.5 8 129.07 4130.8 1 131.0857 21863.6 10 133.1014 64191.5 30 135.1171 45415.5 21 136.0759 10176.2 4 138.0917 22284.3 10 143.0858 19742.6 9 145.1014 50302.1 23 147.0807 8799.9 4 147.117 63578.3 30 148.1205 5714 2 149.0962 7471.2 3 149.1327 23621.8 11 150.0915 8287.1 3 152.1072 9264.2 4 155.0858 6396.7 3 157.1014 14190 6 159.0807 5587.6 2 159.1171 26513.8 12 161.0964 23745.6 11 161.1329 26922.4 12 163.1121 7770.5 3 164.1073 13238 6 166.123 7014.2 3 169.1016 3748.4 1 171.1174 13026.7 6 173.0969 5824.2 2 173.1329 50040.1 23 175.112 14618.5 6 175.1484 174202.8 82 176.1072 10752.3 5 177.1641 26193 12 178.1229 13742.1 6 180.1384 9935.5 4 181.1014 6513.8 3 183.1174 12780.2 6 185.1327 53713.8 25 187.1484 67791.3 32 189.1641 105496.7 49 190.1675 14265.5 6 192.139 7760.1 3 195.1172 15005.1 7 197.1327 16185.6 7 199.112 7193.9 3 199.1487 11310.7 5 201.1277 13775.6 6 201.1639 12581.2 5 203.1435 23803.7 11 203.1799 7519.4 3 204.1751 3143.7 1 209.1329 4392.8 2 211.1482 13696 6 213.1277 5490.7 2 213.1642 33393.7 15 215.1434 39582.8 18 215.1799 17438.9 8 220.17 72490.5 34 222.1856 5758.8 2 227.1433 2794.1 1 227.1799 32485.8 15 229.1593 3808.8 1 229.1955 13415.7 6 232.1701 35774.8 16 234.1847 3582.2 1 237.1642 49957.3 23 239.1799 21203.3 10 241.1595 5206.3 2 246.1864 5269.5 2 247.1475 3116 1 249.1966 62514.1 29 254.1909 25117 11 255.1749 79542.4 37 256.2068 13338.5 6 257.1909 12396.2 5 258.1859 6975.4 3 265.1597 9395.8 4 272.2013 45866.6 21 274.2171 43966.9 20 276.2318 4400.3 2 282.1857 16599.9 7 283.1695 16431.8 7 288.2332 8678.5 4 299.2129 13535.5 6 300.1965 10605.5 5 305.2594 1771391.5 838 306.2628 359260.1 170 317.2232 49943.5 23 331.275 26535.7 12 355.275 55047.3 26 356.2781 14334.3 6 357.2544 24787.4 11 373.2855 2109257.8 999 //