ACCESSION: MSBNK-Athens_Univ-AU270204
RECORD_TITLE: Finasteride; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2702
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$EXACT_MASS: 372.2776784
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.906 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 373.2855
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05fr-0119000000-4813c1bed8b641ef91fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0845 C9H11+ 2 119.0855 -8.88
121.1 C9H13+ 2 121.1012 -9.67
122.0588 C7H8NO+ 1 122.06 -10.09
131.0843 C10H11+ 2 131.0855 -9.06
133.1001 C10H13+ 2 133.1012 -8.43
135.1158 C10H15+ 2 135.1168 -7.76
136.0744 C8H10NO+ 1 136.0757 -9.5
138.0898 C8H12NO+ 1 138.0913 -11.41
143.0842 C11H11+ 2 143.0855 -9.61
145.0998 C11H13+ 2 145.1012 -9.65
147.1155 C11H15+ 2 147.1168 -8.7
149.1308 C11H17+ 2 149.1325 -11.2
150.0895 C9H12NO+ 1 150.0913 -11.99
157.0996 C12H13+ 2 157.1012 -9.8
159.1157 C12H15+ 2 159.1168 -7.37
161.0942 C11H13O+ 1 161.0961 -11.9
161.1311 C12H17+ 2 161.1325 -8.5
164.1058 C10H14NO+ 1 164.107 -7.38
171.1154 C13H15+ 2 171.1168 -8.15
173.1311 C13H17+ 2 173.1325 -8.2
175.1103 C12H15O+ 1 175.1117 -8.07
175.1468 C13H19+ 2 175.1481 -7.62
176.1061 C11H14NO+ 1 176.107 -5
176.1497 C12[13]CH19+ 1 176.152 -13.07
177.1618 C13H21+ 2 177.1638 -11.1
178.1216 C11H16NO+ 1 178.1226 -5.87
183.1156 C14H15+ 2 183.1168 -6.53
185.1311 C14H17+ 2 185.1325 -7.37
187.1467 C14H19+ 2 187.1481 -7.58
189.1627 C14H21+ 2 189.1638 -5.78
190.1658 C13[13]CH21+ 1 190.1677 -9.88
195.1156 C15H15+ 2 195.1168 -6.13
197.131 C15H17+ 2 197.1325 -7.59
203.1416 C14H19O+ 1 203.143 -7.08
213.1627 C16H21+ 2 213.1638 -5.12
215.1417 C15H19O+ 1 215.143 -6.03
215.1783 C16H23+ 2 215.1794 -5.01
216.1394 C14H18NO+ 1 216.1383 5.06
220.1684 C14H22NO+ 1 220.1696 -5.34
227.1785 C17H23+ 2 227.1794 -4.1
232.1684 C15H22NO+ 1 232.1696 -5.3
237.1634 C18H21+ 2 237.1638 -1.76
239.1783 C18H23+ 2 239.1794 -4.62
246.1845 C16H24NO+ 1 246.1852 -3
249.1955 C15H25N2O+ 1 249.1961 -2.49
254.1891 C18H24N+ 1 254.1903 -4.85
255.1733 C18H23O+ 1 255.1743 -3.96
256.1732 C17[13]CH23O+ 1 256.1782 -19.66
257.1883 C18H25O+ 1 257.19 -6.68
265.1582 C19H21O+ 1 265.1587 -1.97
272.2001 C18H26NO+ 1 272.2009 -2.8
273.2025 C17[13]CH26NO+ 1 273.2048 -8.25
274.2154 C18H28NO+ 1 274.2165 -4.27
282.1846 C19H24NO+ 1 282.1852 -2.1
283.1685 C19H23O2+ 1 283.1693 -2.54
299.2117 C19H27N2O+ 1 299.2118 -0.38
300.1947 C19H26NO2+ 2 300.1958 -3.72
305.2585 C19H33N2O+ 1 305.2587 -0.7
306.2614 C18[13]CH33N2O+ 1 306.2626 -3.93
307.2643 C17[13]C2H33N2O+ 1 307.266 -5.61
317.222 C19H29N2O2+ 1 317.2224 -1.16
318.225 C18[13]CH29N2O2+ 1 318.2263 -3.98
319.2271 C17[13]C2H29N2O2+ 1 319.2296 -7.79
331.2741 C21H35N2O+ 1 331.2744 -0.88
355.2739 C23H35N2O+ 1 355.2744 -1.25
357.2526 C22H33N2O2+ 1 357.2537 -3.03
373.2847 C23H37N2O2+ 1 373.285 -0.59
374.288 C22[13]CH37N2O2+ 1 374.2889 -2.24
375.2903 C21[13]C2H37N2O2+ 1 375.2922 -5
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
119.0845 9220 8
121.1 13224 11
122.0588 5960 5
131.0843 10720 9
133.1001 23872 21
135.1158 12976 11
136.0744 5932 5
138.0898 7044 6
143.0842 9784 8
145.0998 19376 17
147.1155 26316 23
149.1308 9312 8
150.0895 7648 6
157.0996 6092 5
159.1157 13172 11
161.0942 10164 9
161.1311 13332 11
164.1058 5832 5
171.1154 6552 5
173.1311 29348 26
175.1103 5708 5
175.1468 62512 56
176.1061 7728 6
176.1497 8804 7
177.1618 10316 9
178.1216 7096 6
183.1156 6304 5
185.1311 23472 21
187.1467 34452 30
189.1627 39808 35
190.1658 6032 5
195.1156 7568 6
197.131 9024 8
203.1416 12540 11
213.1627 12292 11
215.1417 16452 14
215.1783 7364 6
216.1394 6436 5
220.1684 26716 23
227.1785 16368 14
232.1684 16816 15
237.1634 16024 14
239.1783 7664 6
246.1845 27984 25
249.1955 24412 21
254.1891 7416 6
255.1733 28624 25
256.1732 7812 7
257.1883 5608 5
265.1582 6188 5
272.2001 21876 19
273.2025 5876 5
274.2154 15736 14
282.1846 20844 18
283.1685 7664 6
299.2117 5772 5
300.1947 24292 21
305.2585 835656 749
306.2614 146276 131
307.2643 12588 11
317.222 241692 216
318.225 47712 42
319.2271 5752 5
331.2741 7568 6
355.2739 16088 14
357.2526 9276 8
373.2847 1114220 999
374.288 235340 211
375.2903 26444 23
//