ACCESSION: MSBNK-UFZ-UF411502
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0002-5900000000-3ad6a0d10c51f9892144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.4
72.0444 C3H6NO+ 1 72.0444 -0.36
77.0386 C6H5+ 1 77.0386 0.61
79.0542 C6H7+ 1 79.0542 0.18
81.0699 C6H9+ 1 81.0699 0.15
83.0855 C6H11+ 1 83.0855 -0.62
86.0601 C4H8NO+ 1 86.06 1.02
91.0543 C7H7+ 1 91.0542 0.63
93.0699 C7H9+ 1 93.0699 0.23
95.0855 C7H11+ 1 95.0855 -0.08
96.0444 C5H6NO+ 1 96.0444 0.14
96.0889 C2H12N2O2+ 1 96.0893 -4.49
98.06 C5H8NO+ 1 98.06 -0.03
105.0699 C8H9+ 1 105.0699 0.31
107.0855 C8H11+ 1 107.0855 0.18
108.081 C7H10N+ 1 108.0808 2.36
109.0649 C7H9O+ 1 109.0648 0.76
109.1012 C8H13+ 1 109.1012 0.47
110.06 C6H8NO+ 1 110.06 -0.01
112.0758 C6H10NO+ 1 112.0757 1.3
117.0701 C9H9+ 1 117.0699 1.48
119.0856 C9H11+ 1 119.0855 0.7
120.0807 C8H10N+ 1 120.0808 -0.39
121.0649 C8H9O+ 1 121.0648 0.77
121.1013 C9H13+ 1 121.1012 0.83
122.0602 C7H8NO+ 1 122.06 1.01
124.0757 C7H10NO+ 1 124.0757 0.45
126.0915 C7H12NO+ 1 126.0913 0.88
128.0622 C10H8+ 1 128.0621 1.37
129.07 C10H9+ 1 129.0699 1.33
131.0857 C10H11+ 1 131.0855 1.15
133.1012 C10H13+ 1 133.1012 0.51
135.117 C10H15+ 1 135.1168 1.13
136.0756 C8H10NO+ 1 136.0757 -0.62
138.0913 C8H12NO+ 1 138.0913 -0.13
141.0693 C11H9+ 1 141.0699 -3.79
143.0856 C11H11+ 1 143.0855 0.35
145.1013 C11H13+ 1 145.1012 1.12
147.0803 C10H11O+ 1 147.0804 -0.67
147.1169 C11H15+ 1 147.1168 0.83
148.121 C6H16N2O2+ 1 148.1206 2.4
149.1329 C11H17+ 1 149.1325 2.8
150.0911 C9H12NO+ 1 150.0913 -1.45
155.0856 C12H11+ 1 155.0855 0.17
157.1015 C12H13+ 1 157.1012 2.02
159.117 C12H15+ 1 159.1168 0.96
161.0963 C11H13O+ 1 161.0961 1.22
161.1327 C12H17+ 1 161.1325 1.17
164.1071 C10H14NO+ 1 164.107 0.94
169.1013 C13H13+ 1 169.1012 0.87
171.1168 C13H15+ 1 171.1168 -0.08
173.096 C12H13O+ 1 173.0961 -0.44
173.1326 C13H17+ 1 173.1325 0.92
175.1119 C12H15O+ 1 175.1117 1.08
175.1483 C13H19+ 1 175.1481 0.94
181.1018 C14H13+ 1 181.1012 3.51
183.1171 C14H15+ 1 183.1168 1.42
185.1325 C14H17+ 1 185.1325 0.36
187.1483 C14H19+ 1 187.1481 0.96
189.164 C14H21+ 1 189.1638 1.05
195.1175 C15H15+ 1 195.1168 3.58
197.1328 C15H17+ 1 197.1325 1.72
199.1122 C14H15O+ 1 199.1117 2.09
199.1483 C15H19+ 1 199.1481 1.05
201.1641 C15H21+ 1 201.1638 1.76
204.175 C14H22N+ 1 204.1747 1.62
209.133 C16H17+ 1 209.1325 2.73
211.1476 C16H19+ 1 211.1481 -2.38
213.1277 C15H17O+ 1 213.1274 1.23
213.1645 C16H21+ 1 213.1638 3.55
215.1431 C15H19O+ 1 215.143 0.33
220.1701 C14H22NO+ 1 220.1696 2.48
232.1698 C15H22NO+ 1 232.1696 0.98
237.1645 C18H21+ 1 237.1638 3.21
249.1962 C15H25N2O+ 1 249.1961 0.21
254.1904 C18H24N+ 1 254.1903 0.25
299.2125 C19H27N2O+ 1 299.2118 2.48
305.2591 C19H33N2O+ 1 305.2587 1.2
355.2755 C23H35N2O+ 1 355.2744 3.02
357.2544 C22H33N2O2+ 1 357.2537 2.17
373.2855 C23H37N2O2+ 1 373.285 1.49
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
70.0651 21593.6 36
72.0444 56069.8 94
77.0386 20924.1 35
79.0542 151713.9 255
81.0699 224136 376
83.0855 11577 19
86.0601 41488 69
91.0543 156780.8 263
93.0699 266511.7 448
95.0855 594058.4 999
96.0444 71394.4 120
96.0889 8661.3 14
98.06 69175 116
105.0699 217377.7 365
107.0855 206259.8 346
108.081 18505.5 31
109.0649 13021.9 21
109.1012 75839.9 127
110.06 78009.3 131
112.0758 8141.1 13
117.0701 45296.8 76
119.0856 223897 376
120.0807 8598.7 14
121.0649 29419.7 49
121.1013 94780.6 159
122.0602 67134.6 112
124.0757 55917.8 94
126.0915 20428.5 34
128.0622 10380.4 17
129.07 30742.6 51
131.0857 136100.5 228
133.1012 176387.5 296
135.117 43215.4 72
136.0756 21743.8 36
138.0913 32162 54
141.0693 7840.3 13
143.0856 74877.7 125
145.1013 157295.7 264
147.0803 15057.6 25
147.1169 165208.9 277
148.121 7381.4 12
149.1329 18722.8 31
150.0911 13870.7 23
155.0856 33439 56
157.1015 47977.3 80
159.117 73957.3 124
161.0963 31882.2 53
161.1327 50823.6 85
164.1071 7437 12
169.1013 20022.4 33
171.1168 36624.5 61
173.096 17449.7 29
173.1326 83063.2 139
175.1119 16511.7 27
175.1483 74327.7 124
181.1018 18345 30
183.1171 19129.4 32
185.1325 71887.1 120
187.1483 131895.2 221
189.164 33616.8 56
195.1175 26107.3 43
197.1328 34042.7 57
199.1122 7561.6 12
199.1483 10593.4 17
201.1641 9311.3 15
204.175 10698 17
209.133 7663.2 12
211.1476 11370.6 19
213.1277 6697.7 11
213.1645 22369.9 37
215.1431 35627.9 59
220.1701 17172.6 28
232.1698 11877.8 19
237.1645 7270.6 12
249.1962 25459.4 42
254.1904 11219.5 18
299.2125 45197.7 76
305.2591 150250.9 252
355.2755 21513.3 36
357.2544 54445.6 91
373.2855 15770.8 26
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