ACCESSION: MSBNK-UFZ-WANA0509237762PH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 372.277678392
CH$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.836 min
MS$FOCUSED_ION: BASE_PEAK 373.2855
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40029556
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0aos-9700000000-91f5baf69d350db2e2d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -3.6
56.0493 C3H6N+ 1 56.0495 -3.05
57.0696 C4H9+ 1 57.0699 -4.2
67.0541 C5H7+ 1 67.0542 -2.13
69.0333 C4H5O+ 1 69.0335 -2.06
70.065 C4H8N+ 1 70.0651 -1.84
72.0443 C3H6NO+ 1 72.0444 -1.48
72.0806 C4H10N+ 1 72.0808 -2.66
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.74
81.0698 C6H9+ 1 81.0699 -0.69
82.065 C5H8N+ 1 82.0651 -1.47
83.0855 C6H11+ 1 83.0855 -0.1
86.06 C4H8NO+ 1 86.06 0.04
91.0542 C7H7+ 1 91.0542 -0.23
93.0699 C7H9+ 1 93.0699 0
94.0733 C2H10N2O2+ 1 94.0737 -4.53
95.0855 C7H11+ 1 95.0855 -0.02
96.0444 C5H6NO+ 1 96.0444 -0.15
96.0807 C6H10N+ 1 96.0808 -0.32
97.1009 C7H13+ 1 97.1012 -2.63
98.06 C5H8NO+ 1 98.06 -0.39
105.0699 C8H9+ 1 105.0699 -0.01
106.0654 C7H8N+ 1 106.0651 2.61
107.0855 C8H11+ 1 107.0855 0.06
108.0809 C7H10N+ 1 108.0808 0.86
109.0522 C6H7NO+ 1 109.0522 -0.55
109.0648 C7H9O+ 1 109.0648 0.2
109.1012 C8H13+ 1 109.1012 0.33
110.06 C6H8NO+ 1 110.06 -0.47
110.0965 C7H12N+ 1 110.0964 0.84
117.0699 C9H9+ 1 117.0699 0.13
119.0855 C9H11+ 1 119.0855 0.05
120.0811 C8H10N+ 1 120.0808 3
120.0891 C4H12N2O2+ 1 120.0893 -1.58
121.0648 C8H9O+ 1 121.0648 0.25
121.1012 C9H13+ 1 121.1012 0.05
122.06 C7H8NO+ 1 122.06 -0.04
122.0962 C8H12N+ 1 122.0964 -1.55
123.0679 C7H9NO+ 1 123.0679 0.45
124.0757 C7H10NO+ 1 124.0757 -0.23
126.0912 C7H12NO+ 1 126.0913 -0.77
128.0616 C10H8+ 1 128.0621 -3.18
129.0699 C10H9+ 1 129.0699 -0.08
131.0855 C10H11+ 1 131.0855 -0.43
132.0893 C5H12N2O2+ 1 132.0893 -0.35
133.1012 C10H13+ 1 133.1012 0.04
134.1044 C5H14N2O2+ 1 134.105 -4.09
135.0803 C9H11O+ 1 135.0804 -0.79
135.1168 C10H15+ 1 135.1168 -0.4
136.0755 C8H10NO+ 1 136.0757 -1.1
138.0912 C8H12NO+ 1 138.0913 -0.98
140.1072 C8H14NO+ 1 140.107 1.31
141.0699 C11H9+ 1 141.0699 0.44
143.0856 C11H11+ 1 143.0855 0.31
145.1012 C11H13+ 1 145.1012 -0.12
146.1047 C6H14N2O2+ 1 146.105 -2.14
147.0808 C10H11O+ 1 147.0804 2.64
147.1168 C11H15+ 1 147.1168 -0.33
148.1202 C6H16N2O2+ 1 148.1206 -3.14
149.0958 C10H13O+ 1 149.0961 -1.7
149.1327 C11H17+ 1 149.1325 1.31
150.0917 C9H12NO+ 1 150.0913 2.39
152.107 C9H14NO+ 1 152.107 0.24
155.0854 C12H11+ 1 155.0855 -0.67
157.1013 C12H13+ 1 157.1012 0.59
159.0807 C11H11O+ 1 159.0804 1.39
159.1168 C12H15+ 1 159.1168 0.09
160.1126 C11H14N+ 1 160.1121 3.06
161.0961 C11H13O+ 1 161.0961 -0.14
161.1324 C12H17+ 1 161.1325 -0.19
164.1069 C10H14NO+ 1 164.107 -0.47
167.0854 C13H11+ 1 167.0855 -0.8
169.1012 C13H13+ 1 169.1012 0.12
171.1169 C13H15+ 1 171.1168 0.39
173.0959 C12H13O+ 1 173.0961 -1.14
173.1325 C13H17+ 1 173.1325 0.13
174.1357 C8H18N2O2+ 1 174.1363 -3.58
175.1117 C12H15O+ 1 175.1117 -0.43
175.1482 C13H19+ 1 175.1481 0.3
176.1075 C11H14NO+ 1 176.107 2.88
176.1518 C8H20N2O2+ 1 176.1519 -0.59
178.123 C11H16NO+ 1 178.1226 1.99
181.1014 C14H13+ 1 181.1012 1.3
183.117 C14H15+ 1 183.1168 1.05
185.1325 C14H17+ 1 185.1325 0.14
186.136 C9H18N2O2+ 1 186.1363 -1.36
187.1482 C14H19+ 1 187.1481 0.48
188.1515 C9H20N2O2+ 1 188.1519 -2.39
189.1638 C14H21+ 1 189.1638 0.32
194.154 C12H20NO+ 1 194.1539 0.48
195.1165 C15H15+ 1 195.1168 -1.46
197.1328 C15H17+ 1 197.1325 1.89
199.1117 C14H15O+ 1 199.1117 -0.37
199.1479 C15H19+ 1 199.1481 -1.33
201.127 C14H17O+ 1 201.1274 -1.94
204.1752 C14H22N+ 1 204.1747 2.49
209.1322 C16H17+ 1 209.1325 -1.42
211.1484 C16H19+ 1 211.1481 1.36
213.1641 C16H21+ 1 213.1638 1.43
215.143 C15H19O+ 1 215.143 -0.09
220.1699 C14H22NO+ 1 220.1696 1.56
227.1788 C17H23+ 1 227.1794 -2.73
232.1696 C15H22NO+ 1 232.1696 -0.03
237.1638 C18H21+ 1 237.1638 0.14
240.1752 C17H22N+ 1 240.1747 2.39
249.1964 C15H25N2O+ 1 249.1961 0.91
254.1907 C18H24N+ 1 254.1903 1.58
255.1752 C18H23O+ 1 255.1743 3.51
272.2013 C18H26NO+ 1 272.2009 1.39
299.2119 C19H27N2O+ 1 299.2118 0.52
301.1898 C18H25N2O2+ 1 301.1911 -4.11
305.2586 C19H33N2O+ 1 305.2587 -0.37
357.2533 C22H33N2O2+ 1 357.2537 -0.92
373.2859 C23H37N2O2+ 1 373.285 2.67
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
55.0176 7568.4 7
56.0493 13523.2 13
57.0696 969343.4 999
67.0541 87060.8 89
69.0333 704204.6 725
70.065 25154.6 25
72.0443 102965.3 106
72.0806 9350.7 9
77.0386 6587 6
79.0542 115819.9 119
81.0698 257600 265
82.065 11276.9 11
83.0855 28868.7 29
86.06 56967.3 58
91.0542 101158.7 104
93.0699 313076.9 322
94.0733 16529.4 17
95.0855 678251.8 699
96.0444 84002.3 86
96.0807 13156.2 13
97.1009 10413.8 10
98.06 98413.7 101
105.0699 205127.3 211
106.0654 4896.3 5
107.0855 240766.8 248
108.0809 21957.1 22
109.0522 23338.5 24
109.0648 16089.4 16
109.1012 94673.4 97
110.06 80494.4 82
110.0965 16164.1 16
117.0699 32091.2 33
119.0855 182984.8 188
120.0811 7096.4 7
120.0891 13364.4 13
121.0648 21341.5 21
121.1012 118246.4 121
122.06 61246.3 63
122.0962 8701.5 8
123.0679 15738.5 16
124.0757 58066.1 59
126.0912 23448.8 24
128.0616 6142.4 6
129.0699 20929.8 21
131.0855 117307.7 120
132.0893 7663.1 7
133.1012 205140.6 211
134.1044 14293.7 14
135.0803 8692.2 8
135.1168 58691.5 60
136.0755 24151.9 24
138.0912 35816.3 36
140.1072 16963.7 17
141.0699 7648.1 7
143.0856 71836.8 74
145.1012 154035.8 158
146.1047 14885.5 15
147.0808 15743.3 16
147.1168 165425 170
148.1202 15656.5 16
149.0958 7082.5 7
149.1327 20759.5 21
150.0917 12617.8 13
152.107 5613.9 5
155.0854 25207.4 25
157.1013 48680.1 50
159.0807 16004.9 16
159.1168 71654.6 73
160.1126 9796.2 10
161.0961 35997.9 37
161.1324 57762.7 59
164.1069 11669.2 12
167.0854 6439.2 6
169.1012 22687.6 23
171.1169 39669.8 40
173.0959 21794.4 22
173.1325 76465.6 78
174.1357 8411 8
175.1117 19292.3 19
175.1482 92994.8 95
176.1075 6629.6 6
176.1518 11505 11
178.123 6481.8 6
181.1014 14841.4 15
183.117 14223.2 14
185.1325 61038 62
186.136 5377.9 5
187.1482 155321.6 160
188.1515 16561.7 17
189.1638 48883.6 50
194.154 8436.9 8
195.1165 22091.7 22
197.1328 28853.5 29
199.1117 10917.4 11
199.1479 11249.7 11
201.127 6271.9 6
204.1752 8572 8
209.1322 6166.1 6
211.1484 5975.1 6
213.1641 20922.2 21
215.143 43196 44
220.1699 10621 10
227.1788 9599.5 9
232.1696 12983.2 13
237.1638 8335 8
240.1752 8418.6 8
249.1964 29039.1 29
254.1907 11729.1 12
255.1752 8091.4 8
272.2013 7648.1 7
299.2119 23447.9 24
301.1898 8638.6 8
305.2586 161975.7 166
357.2533 24194.3 24
373.2859 12737.1 13
//
