ACCESSION: MSBNK-UFZ-WANA0509213166PH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0a4i-9813000000-4266f76460b03fff3ef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.94
67.054 C5H7+ 1 67.0542 -3.5
69.0333 C4H5O+ 1 69.0335 -2.83
70.065 C4H8N+ 1 70.0651 -1.41
72.0442 C3H6NO+ 1 72.0444 -2.54
79.0542 C6H7+ 1 79.0542 -0.74
81.0698 C6H9+ 1 81.0699 -1.16
83.0853 C6H11+ 1 83.0855 -2.21
86.06 C4H8NO+ 1 86.06 -1.02
91.0541 C7H7+ 1 91.0542 -1.66
93.0698 C7H9+ 1 93.0699 -0.82
95.0855 C7H11+ 1 95.0855 -0.74
96.0443 C5H6NO+ 1 96.0444 -1.1
96.0807 C6H10N+ 1 96.0808 -0.95
98.0599 C5H8NO+ 1 98.06 -1.1
105.0698 C8H9+ 1 105.0699 -0.73
107.0854 C8H11+ 1 107.0855 -0.87
108.0811 C7H10N+ 1 108.0808 2.76
109.0651 C7H9O+ 1 109.0648 2.51
109.1011 C8H13+ 1 109.1012 -0.58
110.06 C6H8NO+ 1 110.06 -0.75
110.0961 C7H12N+ 1 110.0964 -2.83
117.0702 C9H9+ 1 117.0699 3
119.0854 C9H11+ 1 119.0855 -0.65
121.0646 C8H9O+ 1 121.0648 -1.64
121.101 C9H13+ 1 121.1012 -1.08
122.0599 C7H8NO+ 1 122.06 -0.98
124.0756 C7H10NO+ 1 124.0757 -0.66
126.0914 C7H12NO+ 1 126.0913 0.5
129.0695 C10H9+ 1 129.0699 -2.57
131.0854 C10H11+ 1 131.0855 -1.13
133.1011 C10H13+ 1 133.1012 -0.76
135.0802 C9H11O+ 1 135.0804 -1.58
135.1168 C10H15+ 1 135.1168 -0.51
136.0757 C8H10NO+ 1 136.0757 0.25
138.0912 C8H12NO+ 1 138.0913 -0.98
143.0853 C11H11+ 1 143.0855 -1.71
145.1011 C11H13+ 1 145.1012 -0.75
147.0805 C10H11O+ 1 147.0804 0.15
147.1167 C11H15+ 1 147.1168 -1.05
149.0962 C10H13O+ 1 149.0961 0.96
149.1323 C11H17+ 1 149.1325 -0.94
150.0915 C9H12NO+ 1 150.0913 1.17
152.1067 C9H14NO+ 1 152.107 -1.87
155.0855 C12H11+ 1 155.0855 -0.18
157.1011 C12H13+ 1 157.1012 -0.77
159.0804 C11H11O+ 1 159.0804 0.05
159.1168 C12H15+ 1 159.1168 -0.2
161.0958 C11H13O+ 1 161.0961 -1.65
161.1323 C12H17+ 1 161.1325 -1.14
164.1066 C10H14NO+ 1 164.107 -2.15
166.1231 C10H16NO+ 1 166.1226 2.76
169.1006 C13H13+ 1 169.1012 -3.58
171.1167 C13H15+ 1 171.1168 -0.77
173.1324 C13H17+ 1 173.1325 -0.58
175.1116 C12H15O+ 1 175.1117 -0.69
175.148 C13H19+ 1 175.1481 -0.65
176.1065 C11H14NO+ 1 176.107 -2.75
177.1634 C13H21+ 1 177.1638 -1.94
178.1225 C11H16NO+ 1 178.1226 -0.66
183.1167 C14H15+ 1 183.1168 -0.87
185.1324 C14H17+ 1 185.1325 -0.19
187.148 C14H19+ 1 187.1481 -0.42
189.1635 C14H21+ 1 189.1638 -1.21
190.1223 C12H16NO+ 1 190.1226 -1.78
195.1165 C15H15+ 1 195.1168 -1.78
197.132 C15H17+ 1 197.1325 -2.21
199.1124 C14H15O+ 1 199.1117 3.31
199.1475 C15H19+ 1 199.1481 -3.17
201.1275 C14H17O+ 1 201.1274 0.56
201.1631 C15H21+ 1 201.1638 -3.35
203.1432 C14H19O+ 1 203.143 0.65
213.1637 C16H21+ 1 213.1638 -0.14
215.1429 C15H19O+ 1 215.143 -0.73
215.1797 C16H23+ 1 215.1794 1.15
220.1693 C14H22NO+ 1 220.1696 -1.14
227.1796 C17H23+ 1 227.1794 0.96
232.1693 C15H22NO+ 1 232.1696 -1.14
237.1636 C18H21+ 1 237.1638 -0.96
249.1958 C15H25N2O+ 1 249.1961 -1.23
254.1904 C18H24N+ 1 254.1903 0.44
255.1744 C18H23O+ 1 255.1743 0.28
272.2013 C18H26NO+ 1 272.2009 1.62
274.2168 C18H28NO+ 1 274.2165 1.06
299.2112 C19H27N2O+ 1 299.2118 -1.83
305.2584 C19H33N2O+ 1 305.2587 -0.97
317.2222 C19H29N2O2+ 1 317.2224 -0.58
331.275 C21H35N2O+ 1 331.2744 1.86
355.274 C23H35N2O+ 1 355.2744 -0.97
357.2532 C22H33N2O2+ 1 357.2537 -1.35
373.2844 C23H37N2O2+ 1 373.285 -1.59
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
57.0696 1579840.5 999
67.054 89434.6 56
69.0333 1160930.4 734
70.065 29854.1 18
72.0442 147986.7 93
79.0542 104013.8 65
81.0698 369160.1 233
83.0853 41540.8 26
86.06 120219.2 76
91.0541 96442.8 60
93.0698 397665.2 251
95.0855 1015554.9 642
96.0443 124903.2 78
96.0807 22364 14
98.0599 207598.6 131
105.0698 206859.5 130
107.0854 395698.9 250
108.0811 27661.4 17
109.0651 18354.3 11
109.1011 153291.8 96
110.06 96777.2 61
110.0961 19015.1 12
117.0702 35961.2 22
119.0854 233331.5 147
121.0646 46181 29
121.101 246049.7 155
122.0599 83374.9 52
124.0756 88819.5 56
126.0914 79173.6 50
129.0695 21639.9 13
131.0854 129090.6 81
133.1011 294026 185
135.0802 19639.2 12
135.1168 137092 86
136.0757 26721.3 16
138.0912 88442.2 55
143.0853 93019 58
145.1011 221770.7 140
147.0805 34290.6 21
147.1167 316823.9 200
149.0962 38063.1 24
149.1323 59608.9 37
150.0915 29830.5 18
152.1067 27983.5 17
155.0855 39392.6 24
157.1011 68709.6 43
159.0804 27301.7 17
159.1168 123954 78
161.0958 64041.8 40
161.1323 109668.2 69
164.1066 30989.5 19
166.1231 21990.7 13
169.1006 37301.7 23
171.1167 65315.8 41
173.1324 173562.6 109
175.1116 47757.2 30
175.148 387232.3 244
176.1065 33929.6 21
177.1634 17855.8 11
178.1225 32552.8 20
183.1167 35699.9 22
185.1324 154030.7 97
187.148 345594.9 218
189.1635 229664.3 145
190.1223 17781.8 11
195.1165 41188.9 26
197.132 56819.7 35
199.1124 22042.1 13
199.1475 31555.1 19
201.1275 32746.3 20
201.1631 25921 16
203.1432 41124.6 26
213.1637 61322.9 38
215.1429 125611.2 79
215.1797 18738.6 11
220.1693 93764.8 59
227.1796 54489.8 34
232.1693 55900.6 35
237.1636 66797.7 42
249.1958 100918.2 63
254.1904 25542.8 16
255.1744 63614.6 40
272.2013 35108.3 22
274.2168 24595.4 15
299.2112 37898.6 23
305.2584 1387756.6 877
317.2222 34012.3 21
331.275 24072.3 15
355.274 50783.9 32
357.2532 49691.3 31
373.2844 293338.2 185
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