ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER
51714
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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
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