ACCESSION: MSBNK-UFZ-WANA0509155BE0PH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.885 min
MS$FOCUSED_ION: BASE_PEAK 373.2859
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6633156
MS$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$SPLASH: splash10-0a4i-6729000000-6e2ebae9689341f7a41f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.78
67.0542 C5H7+ 1 67.0542 0.03
69.0335 C4H5O+ 1 69.0335 0.49
72.0445 C3H6NO+ 1 72.0444 0.86
72.0808 C4H10N+ 1 72.0808 0.32
81.07 C6H9+ 1 81.0699 2.08
86.0603 C4H8NO+ 1 86.06 2.86
93.0702 C7H9+ 1 93.0699 3.38
95.0858 C7H11+ 1 95.0855 2.63
96.0446 C5H6NO+ 1 96.0444 1.91
98.0603 C5H8NO+ 1 98.06 2.16
105.0702 C8H9+ 1 105.0699 2.91
107.0858 C8H11+ 1 107.0855 2.42
109.1014 C8H13+ 1 109.1012 1.88
110.0602 C6H8NO+ 1 110.06 1.07
119.086 C9H11+ 1 119.0855 3.58
121.1014 C9H13+ 1 121.1012 2.13
124.076 C7H10NO+ 1 124.0757 2.83
126.0918 C7H12NO+ 1 126.0913 3.38
131.0859 C10H11+ 1 131.0855 2.7
133.1015 C10H13+ 1 133.1012 2.21
135.1171 C10H15+ 1 135.1168 2.28
138.0913 C8H12NO+ 1 138.0913 -0.02
143.0862 C11H11+ 1 143.0855 4.45
145.1015 C11H13+ 1 145.1012 2.18
147.0806 C10H11O+ 1 147.0804 1.27
147.117 C11H15+ 1 147.1168 1.21
149.096 C10H13O+ 1 149.0961 -0.39
149.133 C11H17+ 1 149.1325 3.34
157.1016 C12H13+ 1 157.1012 2.81
159.1171 C12H15+ 1 159.1168 1.42
161.0966 C11H13O+ 1 161.0961 2.86
161.1329 C12H17+ 1 161.1325 2.72
171.1172 C13H15+ 1 171.1168 2.1
173.1329 C13H17+ 1 173.1325 2.26
175.1124 C12H15O+ 1 175.1117 3.96
175.1485 C13H19+ 1 175.1481 2.16
176.107 C11H14NO+ 1 176.107 0.14
177.1638 C13H21+ 1 177.1638 0
178.1234 C11H16NO+ 1 178.1226 4.27
185.133 C14H17+ 1 185.1325 2.86
187.1485 C14H19+ 1 187.1481 1.96
189.1642 C14H21+ 1 189.1638 2.37
197.1329 C15H17+ 1 197.1325 2.12
199.1485 C15H19+ 1 199.1481 2.04
201.1273 C14H17O+ 1 201.1274 -0.57
203.1435 C14H19O+ 1 203.143 2.39
211.1489 C16H19+ 1 211.1481 3.65
213.1642 C16H21+ 1 213.1638 1.78
215.1436 C15H19O+ 1 215.143 2.6
215.1791 C16H23+ 1 215.1794 -1.62
220.1701 C14H22NO+ 1 220.1696 2.26
227.18 C17H23+ 1 227.1794 2.46
232.1703 C15H22NO+ 1 232.1696 3.22
237.1642 C18H21+ 1 237.1638 1.78
239.1789 C18H23+ 1 239.1794 -2.11
241.1575 C17H21O+ 1 241.1587 -4.88
249.1964 C15H25N2O+ 1 249.1961 0.87
254.1913 C18H24N+ 1 254.1903 4.02
255.1749 C18H23O+ 1 255.1743 2.3
256.205 C18H26N+ 1 256.206 -3.62
272.2015 C18H26NO+ 1 272.2009 2.33
274.217 C18H28NO+ 1 274.2165 1.55
305.2592 C19H33N2O+ 1 305.2587 1.37
317.2225 C19H29N2O2+ 1 317.2224 0.51
355.275 C23H35N2O+ 1 355.2744 1.58
373.2851 C23H37N2O2+ 1 373.285 0.46
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
57.0698 54130.5 355
67.0542 1343.1 8
69.0335 40670.4 267
72.0445 6955.2 45
72.0808 14227.7 93
81.07 12230.6 80
86.0603 3132.7 20
93.0702 10396.7 68
95.0858 33729.7 221
96.0446 4412 29
98.0603 9529.6 62
105.0702 5040.6 33
107.0858 10518.2 69
109.1014 5586.6 36
110.0602 2917.6 19
119.086 6310.8 41
121.1014 11009.8 72
124.076 3929.2 25
126.0918 2779.9 18
131.0859 3404.6 22
133.1015 12188.9 80
135.1171 7080.8 46
138.0913 2859.6 18
143.0862 2441.1 16
145.1015 7227 47
147.0806 1243.2 8
147.117 11528.6 75
149.096 1593.7 10
149.133 3244.2 21
157.1016 1088.3 7
159.1171 4188.6 27
161.0966 3140.6 20
161.1329 4749.2 31
171.1172 2059.3 13
173.1329 8430 55
175.1124 2034.7 13
175.1485 24437.6 160
176.107 1135.2 7
177.1638 2481.5 16
178.1234 1722.3 11
185.133 7350 48
187.1485 12169.7 80
189.1642 15470.6 101
197.1329 2210.1 14
199.1485 2508.1 16
201.1273 2283.2 15
203.1435 1700.8 11
211.1489 1254.2 8
213.1642 3587.2 23
215.1436 5163.5 33
215.1791 3357.9 22
220.1701 8135.6 53
227.18 3863.4 25
232.1703 4705.8 30
237.1642 4352.1 28
239.1789 1291.8 8
241.1575 1110.2 7
249.1964 5958.9 39
254.1913 2329.6 15
255.1749 7326.9 48
256.205 1219.8 8
272.2015 3305.7 21
274.217 3145.3 20
305.2592 151939.9 999
317.2225 4175.9 27
355.275 4786.9 31
373.2851 86950.2 571
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