ACCESSION: MSBNK-Athens_Univ-AU270205
RECORD_TITLE: Finasteride; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.939 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$FOCUSED_ION: BASE_PEAK 373.2851
MS$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: splash10-0a4i-0935000000-69a51e4fc0e4865872e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.28
117.0692 C9H9+ 1 117.0699 -6.11
119.0845 C9H11+ 1 119.0855 -8.34
120.0874 C8[13]CH11+ 1 120.0894 -16.77
121.0638 C8H9O+ 1 121.0648 -8.25
121.1005 C9H13+ 1 121.1012 -5.67
122.0595 C7H8NO+ 1 122.06 -4.7
122.1029 C8[13]CH13+ 1 122.1051 -17.61
123.0653 C7H9NO+ 1 123.0679 -20.59
123.0788 C8H11O+ 1 123.0804 -13.08
123.1162 C9H15+ 1 123.1168 -5.38
124.075 C7H10NO+ 1 124.0757 -5.36
126.0902 C7H12NO+ 1 126.0913 -9.18
128.0611 C10H8+ 2 128.0621 -7.36
129.0685 C10H9+ 2 129.0699 -10.55
130.0766 C10H10+ 2 130.0777 -8.73
131.0842 C10H11+ 2 131.0855 -10.4
132.0874 C9[13]CH11+ 1 132.0894 -15.64
133.0635 C9H9O+ 1 133.0648 -9.69
133.1 C10H13+ 2 133.1012 -8.6
134.0587 C8H8NO+ 1 134.06 -9.86
134.1026 C9[13]CH13+ 1 134.1051 -18.2
135.0794 C9H11O+ 1 135.0804 -7.98
135.1156 C10H15+ 2 135.1168 -9.08
136.0745 C8H10NO+ 1 136.0757 -8.4
136.1117 C9H14N+ 1 136.1121 -2.79
136.1203 C9[13]CH15+ 1 136.1207 -3.5
138.0901 C8H12NO+ 1 138.0913 -8.89
140.1055 C8H14NO+ 1 140.107 -10.3
141.0689 C11H9+ 2 141.0699 -6.68
142.0755 C6H10N2O2+ 2 142.0737 12.72
143.0841 C11H11+ 2 143.0855 -10.03
144.0882 C10[13]CH11+ 1 144.0894 -8.28
145.1 C11H13+ 2 145.1012 -7.84
146.103 C10[13]CH13+ 1 146.1051 -14.22
147.0792 C10H11O+ 1 147.0804 -8.6
147.1156 C11H15+ 2 147.1168 -8.39
148.0746 C9H10NO+ 1 148.0757 -7.53
148.1185 C10[13]CH15+ 1 148.1207 -15.35
149.0793 C8[13]CH10NO+ 1 149.0796 -1.71
149.0953 C10H13O+ 1 149.0961 -5.04
149.131 C11H17+ 2 149.1325 -9.73
150.0903 C9H12NO+ 1 150.0913 -6.68
150.1341 C10[13]CH17+ 1 150.1364 -15.39
152.1058 C9H14NO+ 1 152.107 -7.8
155.0841 C12H11+ 2 155.0855 -9.3
156.0907 C11[13]CH11+ 1 156.0894 7.87
157.0996 C12H13+ 2 157.1012 -9.81
158.1039 C11[13]CH13+ 1 158.1051 -7.21
159.079 C11H11O+ 1 159.0804 -8.87
159.1154 C7H15N2O2+ 2 159.1128 16.13
160.0749 C10H10NO+ 1 160.0757 -4.71
160.1179 C6[13]CH15N2O2+ 1 160.1167 7.15
161.0947 C11H13O+ 1 161.0961 -8.36
161.1308 C12H17+ 2 161.1325 -10.64
162.0917 C10H12NO+ 1 162.0913 2.44
162.1338 C11[13]CH17+ 1 162.1364 -16.04
163.1102 C11H15O+ 1 163.1117 -9.27
163.1466 C12H19+ 2 163.1481 -9.66
164.1061 C10H14NO+ 1 164.107 -5.14
166.1219 C10H16NO+ 1 166.1226 -4.34
167.0847 C13H11+ 2 167.0855 -4.68
169.0998 C13H13+ 2 169.1012 -7.88
170.106 C8H14N2O2+ 2 170.105 6.03
171.0794 C12H11O+ 1 171.0804 -6.07
171.1156 C13H15+ 2 171.1168 -7.06
172.1211 C12[13]CH15+ 1 172.1207 2.14
173.0944 C12H13O+ 1 173.0961 -9.65
173.131 C13H17+ 2 173.1325 -8.78
174.0907 C11H12NO+ 1 174.0913 -3.63
174.1343 C12[13]CH17+ 1 174.1364 -12.23
175.1106 C12H15O+ 1 175.1117 -6.74
175.1469 C13H19+ 2 175.1481 -7.08
176.1059 C11H14NO+ 1 176.107 -6.07
176.1504 C12[13]CH19+ 1 176.152 -9.36
177.1109 C10[13]CH14NO+ 1 177.1109 0.19
177.1622 C13H21+ 2 177.1638 -8.89
178.1207 C11H16NO+ 1 178.1226 -10.9
178.1571 C12H20N+ 1 178.159 -10.71
180.1368 C11H18NO+ 1 180.1383 -8.35
181.0998 C14H13+ 2 181.1012 -7.42
182.1069 C9H14N2O2+ 2 182.105 10.65
183.1157 C14H15+ 2 183.1168 -6.33
184.1199 C9H16N2O2+ 1 184.1206 -4.19
185.0937 C13H13O+ 1 185.0961 -12.81
185.1311 C14H17+ 2 185.1325 -7.53
186.1346 C13[13]CH17+ 1 186.1364 -9.44
187.147 C14H19+ 2 187.1481 -6.08
188.1052 C12H14NO+ 1 188.107 -9.37
188.1494 C13[13]CH19+ 1 188.152 -14.12
189.1267 C13H17O+ 1 189.1274 -3.83
189.1625 C14H21+ 2 189.1638 -6.65
190.1212 C12H16NO+ 1 190.1226 -7.61
190.1655 C13[13]CH21+ 1 190.1677 -11.45
191.1406 C13H19O+ 1 191.143 -12.6
192.1375 C12H18NO+ 1 192.1383 -4.25
194.1516 C12H20NO+ 1 194.1539 -12.17
195.1156 C15H15+ 2 195.1168 -6.07
196.1205 C14[13]CH15+ 1 196.1207 -1.42
197.1312 C15H17+ 2 197.1325 -6.72
198.1345 C14[13]CH17+ 1 198.1364 -9.59
199.1106 C14H15O+ 1 199.1117 -5.51
199.1466 C15H19+ 2 199.1481 -7.51
200.1117 C13H14NO+ 1 200.107 23.31
201.1267 C14H17O+ 1 201.1274 -3.65
201.1629 C15H21+ 2 201.1638 -4.33
202.123 C13H16NO+ 1 202.1226 1.71
202.162 C14H20N+ 1 202.159 14.85
203.1422 C14H19O+ 1 203.143 -3.99
204.1408 C13H18NO+ 1 204.1383 12.39
204.1742 C14H22N+ 1 204.1747 -2.47
206.1891 C14H24N+ 1 206.1903 -5.73
209.131 C16H17+ 2 209.1325 -7.05
211.1465 C16H19+ 2 211.1481 -7.83
212.1489 C15[13]CH19+ 1 212.152 -14.7
213.1259 C15H17O+ 1 213.1274 -7.01
213.1625 C16H21+ 2 213.1638 -5.95
214.1641 C15[13]CH21+ 1 214.1677 -16.69
215.1418 C15H19O+ 1 215.143 -5.94
215.1778 C16H23+ 2 215.1794 -7.59
216.1422 C14[13]CH19O+ 1 216.1469 -22
218.1524 C14H20NO+ 1 218.1539 -6.94
220.1681 C14H22NO+ 1 220.1696 -6.86
221.171 C13[13]CH22NO+ 1 221.1735 -11.06
222.1385 C17H18+ 2 222.1403 -8.04
223.1458 C12H19N2O2+ 2 223.1441 7.62
227.1412 C16H19O+ 1 227.143 -7.94
227.1783 C17H23+ 2 227.1794 -4.94
228.1812 C16[13]CH23+ 1 228.1833 -9.3
229.1946 C17H25+ 2 229.1951 -2.04
230.1522 C15H20NO+ 1 230.1539 -7.45
231.1849 C15H23N2+ 1 231.1856 -2.79
232.168 C15H22NO+ 1 232.1696 -6.69
233.1722 C14[13]CH22NO+ 1 233.1735 -5.49
237.1625 C18H21+ 2 237.1638 -5.27
238.1662 C17[13]CH21+ 1 238.1677 -6.32
239.1786 C18H23+ 2 239.1794 -3.48
240.1356 C16H18NO+ 1 240.1383 -11.33
241.158 C17H21O+ 1 241.1587 -2.89
246.1845 C16H24NO+ 1 246.1852 -2.88
247.1487 C19H19+ 2 247.1481 2.26
247.1879 C15[13]CH24NO+ 1 247.1891 -5.19
249.195 C15H25N2O+ 1 249.1961 -4.58
250.1991 C14[13]CH25N2O+ 1 250.2 -3.68
254.1891 C18H24N+ 1 254.1903 -4.74
255.173 C18H23O+ 1 255.1743 -5.41
256.1727 C17[13]CH23O+ 1 256.1782 -21.57
256.2051 C18H26N+ 1 256.206 -3.36
257.1854 C18H25O+ 1 257.19 -17.73
258.1842 C17H24NO+ 1 258.1852 -4.07
265.1588 C19H21O+ 1 265.1587 0.48
272.2 C18H26NO+ 1 272.2009 -3.39
273.2038 C17[13]CH26NO+ 1 273.2048 -3.73
274.2156 C18H28NO+ 1 274.2165 -3.44
275.2164 C17H27N2O+ 1 275.2118 16.76
282.1845 C19H24NO+ 1 282.1852 -2.71
283.1706 C19H23O2+ 1 283.1693 4.82
283.1876 C18[13]CH24NO+ 1 283.1891 -5.56
299.2107 C19H27N2O+ 1 299.2118 -3.71
300.1949 C19H26NO2+ 1 300.1958 -3.15
301.1943 C23H25+ 2 301.1951 -2.51
305.2585 C19H33N2O+ 1 305.2587 -0.89
306.2614 C18[13]CH33N2O+ 1 306.2626 -4.11
307.2637 C17[13]C2H33N2O+ 1 307.266 -7.46
317.2217 C19H29N2O2+ 1 317.2224 -1.93
318.2243 C18[13]CH29N2O2+ 1 318.2263 -6.22
329.2228 C20H29N2O2+ 1 329.2224 1.33
331.2731 C21H35N2O+ 1 331.2744 -3.8
355.2736 C23H35N2O+ 1 355.2744 -2.11
356.2763 C22[13]CH35N2O+ 1 356.2783 -5.66
357.2537 C22H33N2O2+ 1 357.2537 0.19
358.2571 C21[13]CH33N2O2+ 1 358.2576 -1.34
373.2846 C23H37N2O2+ 1 373.285 -0.86
374.288 C22[13]CH37N2O2+ 1 374.2889 -2.38
375.2904 C21[13]C2H37N2O2+ 1 375.2922 -4.77
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
115.0535 1660 7
117.0692 4288 19
119.0845 15264 70
120.0874 1720 7
121.0638 2792 12
121.1005 9172 42
122.0595 9988 46
122.1029 1260 5
123.0653 1956 9
123.0788 1316 6
123.1162 1196 5
124.075 5188 23
126.0902 3560 16
128.0611 2732 12
129.0685 6012 27
130.0766 1788 8
131.0842 21000 96
132.0874 2576 11
133.0635 1724 7
133.1 31652 146
134.0587 5256 24
134.1026 3880 17
135.0794 2184 10
135.1156 11872 54
136.0745 8576 39
136.1117 1528 7
136.1203 1256 5
138.0901 7760 35
140.1055 2040 9
141.0689 2380 10
142.0755 1880 8
143.0841 13664 63
144.0882 2068 9
145.1 32172 148
146.103 3660 16
147.0792 5072 23
147.1156 38296 176
148.0746 6728 31
148.1185 4316 19
149.0793 1120 5
149.0953 2344 10
149.131 8944 41
150.0903 7892 36
150.1341 1376 6
152.1058 2704 12
155.0841 7888 36
156.0907 1456 6
157.0996 10480 48
158.1039 2080 9
159.079 5000 23
159.1154 18352 84
160.0749 1504 6
160.1179 2316 10
161.0947 9324 43
161.1308 14384 66
162.0917 3220 14
162.1338 1940 8
163.1102 3112 14
163.1466 3080 14
164.1061 5656 26
166.1219 1656 7
167.0847 1708 7
169.0998 5464 25
170.106 1580 7
171.0794 1296 5
171.1156 10588 48
172.1211 2100 9
173.0944 5332 24
173.131 29600 136
174.0907 2940 13
174.1343 4244 19
175.1106 6928 31
175.1469 39648 183
176.1059 8916 41
176.1504 4884 22
177.1109 1220 5
177.1622 3132 14
178.1207 4800 22
178.1571 4320 19
180.1368 1600 7
181.0998 4844 22
182.1069 2696 12
183.1157 6180 28
184.1199 1776 8
185.0937 1536 7
185.1311 22008 101
186.1346 3852 17
187.147 42676 197
188.1052 2032 9
188.1494 7932 36
189.1267 1580 7
189.1625 24360 112
190.1212 3508 16
190.1655 4736 21
191.1406 1492 6
192.1375 2488 11
194.1516 2688 12
195.1156 6628 30
196.1205 1540 7
197.1312 11132 51
198.1345 2748 12
199.1106 4216 19
199.1466 3784 17
200.1117 1588 7
201.1267 3236 14
201.1629 2960 13
202.123 4080 18
202.162 1084 5
203.1422 6248 28
204.1408 2008 9
204.1742 4460 20
206.1891 1140 5
209.131 2964 13
211.1465 5228 24
212.1489 1244 5
213.1259 2756 12
213.1625 8988 41
214.1641 2412 11
215.1418 20044 92
215.1778 2772 12
216.1422 5256 24
218.1524 1584 7
220.1681 9992 46
221.171 1672 7
222.1385 1372 6
223.1458 3328 15
227.1412 1580 7
227.1783 7404 34
228.1812 1872 8
229.1946 1364 6
230.1522 1688 7
231.1849 1176 5
232.168 14536 67
233.1722 2584 11
237.1625 9040 41
238.1662 1800 8
239.1786 2644 12
240.1356 1348 6
241.158 1872 8
246.1845 13052 60
247.1487 1604 7
247.1879 2280 10
249.195 15192 70
250.1991 3152 14
254.1891 6356 29
255.173 9484 43
256.1727 2548 11
256.2051 2168 10
257.1854 1360 6
258.1842 3696 17
265.1588 2504 11
272.2 8348 38
273.2038 1788 8
274.2156 3224 14
275.2164 1364 6
282.1845 9252 42
283.1706 1856 8
283.1876 2416 11
299.2107 8084 37
300.1949 6960 32
301.1943 3092 14
305.2585 216308 999
306.2614 48580 224
307.2637 4628 21
317.2217 28388 131
318.2243 6028 27
329.2228 1524 7
331.2731 4728 21
355.2736 10328 47
356.2763 2956 13
357.2537 10644 49
358.2571 3252 15
373.2846 57256 264
374.288 17336 80
375.2904 2244 10
//
