MassBank Record: UF411503



 Finasteride; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411503
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 35; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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: splash10-046z000000-f683db304300c01e907a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0856 C9H11+ 1 119.0855 0.38 120.0812 C8H10N+ 1 120.0808 3.68 121.1014 C9H13+ 1 121.1012 1.52 128.0625 C10H8+ 1 128.0621 3.27 129.07 C10H9+ 1 129.0699 0.98 131.0859 C10H11+ 1 131.0855 2.67 133.1013 C10H13+ 1 133.1012 0.74 135.1172 C10H15+ 1 135.1168 2.6 141.0697 C11H9+ 1 141.0699 -1.52 143.0859 C11H11+ 1 143.0855 2.8 145.1013 C11H13+ 1 145.1012 1.01 147.0806 C10H11O+ 1 147.0804 1.31 147.1171 C11H15+ 1 147.1168 1.56 149.0956 C10H13O+ 1 149.0961 -3.49 149.1326 C11H17+ 1 149.1325 0.96 155.0858 C12H11+ 1 155.0855 2.04 157.1013 C12H13+ 1 157.1012 0.96 159.0806 C11H11O+ 1 159.0804 0.83 159.1171 C12H15+ 1 159.1168 2.02 161.0965 C11H13O+ 1 161.0961 2.64 161.1325 C12H17+ 1 161.1325 0.12 164.107 C10H14NO+ 1 164.107 0.19 169.1014 C13H13+ 1 169.1012 1.05 171.1171 C13H15+ 1 171.1168 1.61 173.1329 C13H17+ 1 173.1325 2.24 175.112 C12H15O+ 1 175.1117 1.43 175.1484 C13H19+ 1 175.1481 1.46 177.1643 C13H21+ 1 177.1638 2.85 180.1383 C11H18NO+ 1 180.1383 -0.09 181.1016 C14H13+ 1 181.1012 2.41 183.1173 C14H15+ 1 183.1168 2.42 185.1326 C14H17+ 1 185.1325 0.78 187.1486 C14H19+ 1 187.1481 2.34 189.1641 C14H21+ 1 189.1638 1.94 195.1172 C15H15+ 1 195.1168 1.78 197.1327 C15H17+ 1 197.1325 1.26 199.1125 C14H15O+ 1 199.1117 3.78 199.1484 C15H19+ 1 199.1481 1.43 203.1437 C14H19O+ 1 203.143 3.03 203.1797 C15H23+ 1 203.1794 1.18 209.1329 C16H17+ 1 209.1325 1.93 211.1486 C16H19+ 1 211.1481 2.17 213.1276 C15H17O+ 1 213.1274 1.08 213.1642 C16H21+ 1 213.1638 2.04 215.1437 C15H19O+ 1 215.143 3.02 215.1799 C16H23+ 1 215.1794 2.34 220.17 C14H22NO+ 1 220.1696 1.99 222.1859 C14H24NO+ 1 222.1852 3.05 223.1487 C17H19+ 1 223.1481 2.41 227.1799 C17H23+ 1 227.1794 2.04 229.1955 C17H25+ 1 229.1951 2.05 232.17 C15H22NO+ 1 232.1696 1.96 237.1642 C18H21+ 1 237.1638 1.93 239.1798 C18H23+ 1 239.1794 1.76 247.1491 C19H19+ 1 247.1481 3.8 249.1968 C15H25N2O+ 1 249.1961 2.66 254.1908 C18H24N+ 1 254.1903 1.99 255.1749 C18H23O+ 1 255.1743 2.24 256.2066 C18H26N+ 1 256.206 2.56 257.1905 C18H25O+ 1 257.19 1.8 265.1592 C19H21O+ 1 265.1587 1.81 272.2015 C18H26NO+ 1 272.2009 2.25 274.2172 C18H28NO+ 1 274.2165 2.44 281.2015 C19H25N2+ 1 281.2012 0.97 282.1859 C19H24NO+ 1 282.1852 2.23 283.1698 C19H23O2+ 1 283.1693 2.07 288.2334 C19H30NO+ 1 288.2322 4.16 299.2127 C19H27N2O+ 1 299.2118 3.09 300.1968 C19H26NO2+ 1 300.1958 3.35 305.2593 C19H33N2O+ 1 305.2587 1.8 317.2232 C19H29N2O2+ 1 317.2224 2.59 331.275 C21H35N2O+ 1 331.2744 1.88 355.2752 C23H35N2O+ 1 355.2744 2.33 358.2611 C22H34N2O2+ 1 358.2615 -1.03 373.2855 C23H37N2O2+ 1 373.285 1.41 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 119.0856 33678.9 3 120.0812 10076.8 1 121.1014 55937.8 6 128.0625 15026.1 1 129.07 12214 1 131.0859 36415 4 133.1013 58825 6 135.1172 34926.6 4 141.0697 9486.1 1 143.0859 20147.1 2 145.1013 49308.9 5 147.0806 10191.4 1 147.1171 64993.8 7 149.0956 10953.7 1 149.1326 15875.6 1 155.0858 26067.9 3 157.1013 35392 4 159.0806 10345.3 1 159.1171 39733.5 4 161.0965 34451.1 4 161.1325 25403.4 3 164.107 10867.2 1 169.1014 21290.6 2 171.1171 36517.9 4 173.1329 59718.8 7 175.112 16890.4 1 175.1484 97692.3 11 177.1643 41895.2 4 180.1383 10034.7 1 181.1016 27537.7 3 183.1173 54681.6 6 185.1326 61397.3 7 187.1486 78848 9 189.1641 235463 27 195.1172 65896.6 7 197.1327 57379.9 6 199.1125 19538.8 2 199.1484 26489.7 3 203.1437 17420.3 2 203.1797 31015.2 3 209.1329 13935.6 1 211.1486 44835.4 5 213.1276 10690.5 1 213.1642 85687.9 10 215.1437 51952.4 6 215.1799 69289.1 8 220.17 133078.9 15 222.1859 11299.4 1 223.1487 19493.7 2 227.1799 115455.6 13 229.1955 80062 9 232.17 123635 14 237.1642 210227.8 24 239.1798 146735.1 17 247.1491 30829.9 3 249.1968 110672.9 13 254.1908 141709.6 16 255.1749 303020.5 35 256.2066 101191.5 11 257.1905 73045.1 8 265.1592 52881.8 6 272.2015 147706 17 274.2172 205365.6 24 281.2015 15928.2 1 282.1859 99731.5 11 283.1698 87312.2 10 288.2334 31725.6 3 299.2127 55068.7 6 300.1968 65013.6 7 305.2593 8455602 999 317.2232 241463.8 28 331.275 54826 6 355.2752 572859.4 67 358.2611 13571.6 1 373.2855 3924795.5 463 //