ACCESSION: MSBNK-UFZ-UF411504
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$LINK: CHEMSPIDER
51714
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0a4i-0129000000-a097bfd2187d4d4c97c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0855 C8H11+ 1 107.0855 -0.39
117.0702 C9H9+ 1 117.0699 2.85
119.0857 C9H11+ 1 119.0855 1.22
121.1013 C9H13+ 1 121.1012 0.83
128.0622 C10H8+ 1 128.0621 0.77
129.07 C10H9+ 1 129.0699 0.74
131.0857 C10H11+ 1 131.0855 1.62
133.1014 C10H13+ 1 133.1012 1.89
135.117 C10H15+ 1 135.1168 1.24
141.0702 C11H9+ 1 141.0699 2.05
143.0861 C11H11+ 1 143.0855 3.66
145.1014 C11H13+ 1 145.1012 1.64
147.0806 C10H11O+ 1 147.0804 1.41
147.1169 C11H15+ 1 147.1168 0.42
149.0963 C10H13O+ 1 149.0961 1.53
149.1326 C11H17+ 1 149.1325 1.06
150.0908 C9H12NO+ 1 150.0913 -3.28
152.1076 C9H14NO+ 1 152.107 4.31
155.0859 C12H11+ 1 155.0855 2.33
157.1015 C12H13+ 1 157.1012 2.12
159.0801 C11H11O+ 1 159.0804 -2.34
159.1171 C12H15+ 1 159.1168 2.02
161.0963 C11H13O+ 1 161.0961 1.5
161.1327 C12H17+ 1 161.1325 1.26
163.1124 C11H15O+ 1 163.1117 4.32
169.1015 C13H13+ 1 169.1012 1.69
171.1171 C13H15+ 1 171.1168 1.43
173.0966 C12H13O+ 1 173.0961 2.82
173.1327 C13H17+ 1 173.1325 1.1
175.112 C12H15O+ 1 175.1117 1.69
175.1484 C13H19+ 1 175.1481 1.55
176.1077 C11H14NO+ 1 176.107 4.18
177.1641 C13H21+ 1 177.1638 1.82
178.1233 C11H16NO+ 1 178.1226 3.48
180.1391 C11H18NO+ 1 180.1383 4.4
181.1017 C14H13+ 1 181.1012 2.84
183.1172 C14H15+ 1 183.1168 1.92
185.1327 C14H17+ 1 185.1325 1.27
187.1485 C14H19+ 1 187.1481 1.93
189.164 C14H21+ 1 189.1638 1.37
190.1676 C9H22N2O2+ 1 190.1676 -0.06
192.1382 C12H18NO+ 1 192.1383 -0.66
195.117 C15H15+ 1 195.1168 1.08
197.1329 C15H17+ 1 197.1325 2.19
199.1123 C14H15O+ 1 199.1117 2.63
199.1482 C15H19+ 1 199.1481 0.28
201.128 C14H17O+ 1 201.1274 3.17
201.1643 C15H21+ 1 201.1638 2.67
203.1432 C14H19O+ 1 203.143 0.63
203.1797 C15H23+ 1 203.1794 1.56
209.1329 C16H17+ 1 209.1325 2.01
211.1486 C16H19+ 1 211.1481 2.24
213.128 C15H17O+ 1 213.1274 2.66
213.1641 C16H21+ 1 213.1638 1.69
215.1432 C15H19O+ 1 215.143 0.97
215.1799 C16H23+ 1 215.1794 2.13
220.17 C14H22NO+ 1 220.1696 1.99
222.1855 C14H24NO+ 1 222.1852 1.12
223.1486 C17H19+ 1 223.1481 2
227.1433 C16H19O+ 1 227.143 1.2
227.1798 C17H23+ 1 227.1794 1.63
229.159 C16H21O+ 1 229.1587 1.16
229.1953 C17H25+ 1 229.1951 1.12
232.17 C15H22NO+ 1 232.1696 1.57
234.1861 C15H24NO+ 1 234.1852 3.54
237.1642 C18H21+ 1 237.1638 1.86
239.1798 C18H23+ 1 239.1794 1.63
241.1595 C17H21O+ 1 241.1587 3.48
246.185 C16H24NO+ 1 246.1852 -0.83
247.1488 C19H19+ 1 247.1481 2.88
249.1965 C15H25N2O+ 1 249.1961 1.62
254.1909 C18H24N+ 1 254.1903 2.11
255.1748 C18H23O+ 1 255.1743 1.94
256.2064 C18H26N+ 1 256.206 1.73
257.1905 C18H25O+ 1 257.19 2.15
258.1865 C17H24NO+ 1 258.1852 4.93
265.1593 C19H21O+ 1 265.1587 2.27
272.2013 C18H26NO+ 1 272.2009 1.46
274.2171 C18H28NO+ 1 274.2165 2
281.2024 C19H25N2+ 1 281.2012 4.33
282.1857 C19H24NO+ 1 282.1852 1.69
283.1697 C19H23O2+ 1 283.1693 1.53
288.2327 C19H30NO+ 1 288.2322 1.72
299.2128 C19H27N2O+ 1 299.2118 3.39
300.1965 C19H26NO2+ 1 300.1958 2.23
305.2591 C19H33N2O+ 1 305.2587 1.2
306.2627 C14H34N4O3+ 1 306.2625 0.53
317.2229 C19H29N2O2+ 1 317.2224 1.72
331.2748 C21H35N2O+ 1 331.2744 1.33
355.2749 C23H35N2O+ 1 355.2744 1.56
356.2776 C18H36N4O3+ 1 356.2782 -1.76
357.2549 C22H33N2O2+ 1 357.2537 3.62
358.2628 C22H34N2O2+ 1 358.2615 3.65
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
107.0855 10853.6 1
117.0702 10626 1
119.0857 37147.5 4
121.1013 51960 5
128.0622 26225.3 2
129.07 14233 1
131.0857 49995.7 5
133.1014 73117.5 8
135.117 45017.3 4
141.0702 12744.6 1
143.0861 28430.3 3
145.1014 63919 7
147.0806 10021.3 1
147.1169 81810.8 9
149.0963 16550.5 1
149.1326 19913.8 2
150.0908 10828.1 1
152.1076 10841.9 1
155.0859 24231.7 2
157.1015 38832 4
159.0801 9925.9 1
159.1171 50936.4 5
161.0963 38365.7 4
161.1327 28362.5 3
163.1124 20084.1 2
169.1015 26852.4 2
171.1171 53679.9 5
173.0966 15021.5 1
173.1327 83431.6 9
175.112 19634.6 2
175.1484 119199 13
176.1077 12436.4 1
177.1641 34128.9 3
178.1233 20855.9 2
180.1391 10134.3 1
181.1017 30813.2 3
183.1172 59144.7 6
185.1327 80066.6 8
187.1485 107493.3 11
189.164 263069.6 28
190.1676 9800.3 1
192.1382 10195.7 1
195.117 73295 8
197.1329 72932 8
199.1123 28584.8 3
199.1482 27750.4 3
201.128 15476.1 1
201.1643 29110.7 3
203.1432 23257.4 2
203.1797 31250.3 3
209.1329 16262.2 1
211.1486 49171 5
213.128 21497 2
213.1641 97896.6 10
215.1432 67842 7
215.1799 71950.8 7
220.17 119314.6 13
222.1855 11791.8 1
223.1486 19726.8 2
227.1433 11996.5 1
227.1798 120949.4 13
229.159 16564.1 1
229.1953 71076.2 7
232.17 137282.2 15
234.1861 10976.2 1
237.1642 223676.3 24
239.1798 157981.2 17
241.1595 16219.9 1
246.185 15351.9 1
247.1488 31013.5 3
249.1965 136795.2 15
254.1909 148456.7 16
255.1748 322965.2 35
256.2064 117668.5 12
257.1905 74002.4 8
258.1865 9086.9 1
265.1593 54204.2 5
272.2013 167267.8 18
274.2171 195642.3 21
281.2024 20053.2 2
282.1857 108727.5 11
283.1697 98703.8 10
288.2327 38635.2 4
299.2128 68617.4 7
300.1965 54132.9 5
305.2591 9070230 999
306.2627 412646.4 45
317.2229 249441.8 27
331.2748 65411.5 7
355.2749 645182.2 71
356.2776 49626 5
357.2549 12147.5 1
358.2628 11039.2 1
//
