ACCESSION: MSBNK-UFZ-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
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$LINK: CHEMSPIDER
51714
CH$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 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$SPLASH: splash10-0a4i-0119000000-f683db304300c01e907a
PK$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
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