ACCESSION: MSBNK-LCSB-LU054104
RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 541
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9222
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9221
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 372.2777
CH$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$LINK: CHEMSPIDER
51714
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17352623
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-9712000000-bdc0ff8acab71915434a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.38
53.0386 C4H5+ 1 53.0386 0.79
53.9974 C2NO+ 1 53.9974 -0.2
55.0179 C3H3O+ 1 55.0178 0.6
55.0542 C4H7+ 1 55.0542 -0.11
56.0495 C3H6N+ 1 56.0495 -0.24
57.0699 C4H9+ 1 57.0699 0.14
58.0651 C3H8N+ 1 58.0651 -0.31
65.0385 C5H5+ 1 65.0386 -0.49
67.0542 C5H7+ 1 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.81
69.0335 C4H5O+ 1 69.0335 -0.43
70.0287 C3H4NO+ 1 70.0287 -0.09
70.0651 C4H8N+ 1 70.0651 -0.64
71.0491 C4H7O+ 1 71.0491 0.07
72.0444 C3H6NO+ 1 72.0444 -0.24
72.0807 C4H10N+ 1 72.0808 -0.57
74.0964 C4H12N+ 1 74.0964 -0.82
77.0385 C6H5+ 1 77.0386 -0.93
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 0.17
81.0699 C6H9+ 1 81.0699 0.02
82.0651 C5H8N+ 1 82.0651 -0.45
83.0491 C5H7O+ 1 83.0491 -0.06
83.0855 C6H11+ 1 83.0855 -0.62
84.0444 C4H6NO+ 1 84.0444 0.2
84.0807 C5H10N+ 1 84.0808 -1.08
85.0648 C5H9O+ 1 85.0648 0.47
86.06 C4H8NO+ 1 86.06 0.08
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 0.39
94.0652 C6H8N+ 1 94.0651 0.27
95.0855 C7H11+ 1 95.0855 0.09
96.0444 C5H6NO+ 1 96.0444 0
96.0808 C6H10N+ 1 96.0808 0.23
97.0648 C6H9O+ 1 97.0648 0.15
97.1013 C7H13+ 1 97.1012 1.16
98.0601 C5H8NO+ 1 98.06 0.2
100.0758 C5H10NO+ 1 100.0757 0.87
105.0699 C8H9+ 1 105.0699 0.21
106.0652 C7H8N+ 1 106.0651 0.49
107.0855 C8H11+ 1 107.0855 -0.08
108.0444 C6H6NO+ 1 108.0444 0.06
108.0808 C7H10N+ 1 108.0808 -0.16
109.0521 C6H7NO+ 1 109.0522 -0.67
109.0648 C7H9O+ 1 109.0648 -0.35
109.1012 C8H13+ 1 109.1012 0.21
110.06 C6H8NO+ 1 110.06 -0.21
110.0965 C7H12N+ 1 110.0964 0.89
111.0804 C7H11O+ 1 111.0804 -0.41
111.1167 C8H15+ 1 111.1168 -1.31
112.0757 C6H10NO+ 1 112.0757 0
114.0913 C6H12NO+ 1 114.0913 -0.47
117.0699 C9H9+ 1 117.0699 -0.07
119.0856 C9H11+ 1 119.0855 0.38
120.0809 C8H10N+ 1 120.0808 0.75
121.0648 C8H9O+ 1 121.0648 -0.12
121.1012 C9H13+ 1 121.1012 0.12
122.06 C7H8NO+ 1 122.06 -0.19
122.0966 C8H12N+ 1 122.0964 1.06
123.0678 C7H9NO+ 1 123.0679 -0.34
123.0804 C8H11O+ 1 123.0804 -0.11
123.1168 C9H15+ 1 123.1168 -0.3
124.0758 C7H10NO+ 1 124.0757 0.62
126.0914 C7H12NO+ 1 126.0913 0.3
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.62
131.0855 C10H11+ 1 131.0855 0.01
132.0811 C9H10N+ 1 132.0808 2.6
133.1012 C10H13+ 1 133.1012 0.06
134.0599 C8H8NO+ 1 134.06 -0.98
134.0965 C9H12N+ 1 134.0964 0.78
135.0804 C9H11O+ 1 135.0804 -0.4
135.1168 C10H15+ 1 135.1168 -0.13
136.0757 C8H10NO+ 1 136.0757 0.31
136.1121 C9H14N+ 1 136.1121 0.48
137.0958 C9H13O+ 1 137.0961 -2.36
138.0913 C8H12NO+ 1 138.0913 -0.31
140.1069 C8H14NO+ 1 140.107 -0.6
141.0698 C11H9+ 1 141.0699 -0.35
142.0773 C11H10+ 1 142.0777 -2.58
143.0855 C11H11+ 1 143.0855 -0.09
145.1012 C11H13+ 1 145.1012 0.05
146.0962 C10H12N+ 1 146.0964 -1.37
147.0804 C10H11O+ 1 147.0804 0.04
147.1168 C11H15+ 1 147.1168 -0.12
148.0758 C9H10NO+ 1 148.0757 0.8
148.112 C10H14N+ 1 148.1121 -0.39
149.0961 C10H13O+ 1 149.0961 0.08
149.1325 C11H17+ 1 149.1325 0.02
150.0914 C9H12NO+ 1 150.0913 0.32
152.107 C9H14NO+ 1 152.107 0.16
155.0855 C12H11+ 1 155.0855 -0.16
156.0931 C12H12+ 1 156.0934 -1.8
157.1012 C12H13+ 1 157.1012 0.17
158.0967 C11H12N+ 1 158.0964 1.56
159.0805 C11H11O+ 1 159.0804 0.55
159.1168 C12H15+ 1 159.1168 -0.07
160.112 C11H14N+ 1 160.1121 -0.42
161.0961 C11H13O+ 1 161.0961 0.02
161.1325 C12H17+ 1 161.1325 0.16
162.0913 C10H12NO+ 1 162.0913 -0.42
162.1281 C11H16N+ 1 162.1277 2.36
163.1119 C11H15O+ 1 163.1117 0.9
163.1481 C12H19+ 1 163.1481 -0.28
164.1069 C10H14NO+ 1 164.107 -0.47
166.1226 C10H16NO+ 1 166.1226 -0.06
167.0855 C13H11+ 1 167.0855 -0.21
168.0936 C13H12+ 1 168.0934 1.44
169.1011 C13H13+ 1 169.1012 -0.44
171.0805 C12H11O+ 1 171.0804 0.36
171.1167 C13H15+ 1 171.1168 -0.58
172.1119 C12H14N+ 1 172.1121 -0.81
173.0963 C12H13O+ 1 173.0961 1.01
173.1325 C13H17+ 1 173.1325 0.08
174.1276 C12H16N+ 1 174.1277 -0.51
175.1118 C12H15O+ 1 175.1117 0.33
175.1482 C13H19+ 1 175.1481 0.19
176.1069 C11H14NO+ 1 176.107 -0.59
177.1638 C13H21+ 1 177.1638 0.4
178.1226 C11H16NO+ 1 178.1226 -0.21
178.159 C12H20N+ 1 178.159 0
180.0939 C14H12+ 1 180.0934 3.05
180.1386 C11H18NO+ 1 180.1383 1.69
181.1012 C14H13+ 1 181.1012 0.02
182.1093 C14H14+ 1 182.109 1.38
183.117 C14H15+ 1 183.1168 0.72
185.0962 C13H13O+ 1 185.0961 0.38
185.1325 C14H17+ 1 185.1325 0.26
187.1482 C14H19+ 1 187.1481 0.13
189.1638 C14H21+ 1 189.1638 0.09
190.1224 C12H16NO+ 1 190.1226 -1.27
192.1384 C12H18NO+ 1 192.1383 0.37
193.1012 C15H13+ 1 193.1012 0.32
194.154 C12H20NO+ 1 194.1539 0.34
195.1168 C15H15+ 1 195.1168 -0.1
196.1243 C15H16+ 1 196.1247 -1.71
197.1326 C15H17+ 1 197.1325 0.41
198.1404 C15H18+ 1 198.1403 0.66
199.1118 C14H15O+ 1 199.1117 0.19
199.148 C15H19+ 1 199.1481 -0.54
201.1276 C14H17O+ 1 201.1274 0.85
201.1638 C15H21+ 1 201.1638 0.05
203.1431 C14H19O+ 1 203.143 0.52
203.1786 C15H23+ 1 203.1794 -3.88
204.1747 C14H22N+ 1 204.1747 -0.01
206.1905 C14H24N+ 1 206.1903 0.93
209.1327 C16H17+ 1 209.1325 1.04
211.1479 C16H19+ 1 211.1481 -1.08
213.1274 C15H17O+ 1 213.1274 -0.11
213.1638 C16H21+ 1 213.1638 -0.01
214.1592 C15H20N+ 1 214.159 0.88
215.1431 C15H19O+ 1 215.143 0.15
215.1796 C16H23+ 1 215.1794 0.75
216.1378 C14H18NO+ 1 216.1383 -2.14
218.1541 C14H20NO+ 1 218.1539 0.81
220.1695 C14H22NO+ 1 220.1696 -0.32
222.1405 C17H18+ 1 222.1403 1.05
222.1855 C14H24NO+ 1 222.1852 1.24
223.1122 C16H15O+ 1 223.1117 1.93
223.1481 C17H19+ 1 223.1481 -0.03
227.1428 C16H19O+ 1 227.143 -1.09
227.1794 C17H23+ 1 227.1794 -0.12
229.1586 C16H21O+ 1 229.1587 -0.36
229.1951 C17H25+ 1 229.1951 0.13
232.1696 C15H22NO+ 1 232.1696 0.13
237.1638 C18H21+ 1 237.1638 0.06
239.1436 C17H19O+ 1 239.143 2.44
239.1796 C18H23+ 1 239.1794 0.88
240.1745 C17H22N+ 1 240.1747 -0.94
241.1586 C17H21O+ 1 241.1587 -0.19
246.1856 C16H24NO+ 1 246.1852 1.37
247.1478 C19H19+ 2 247.1481 -1.33
249.1961 C15H25N2O+ 1 249.1961 0.02
254.1903 C18H24N+ 1 254.1903 -0.23
255.1742 C18H23O+ 1 255.1743 -0.36
256.2057 C18H26N+ 1 256.206 -1.13
257.19 C18H25O+ 1 257.19 0.16
258.1857 C17H24NO+ 1 258.1852 1.9
265.1588 C19H21O+ 1 265.1587 0.42
272.2008 C18H26NO+ 1 272.2009 -0.51
274.2172 C18H28NO+ 1 274.2165 2.54
276.2325 C18H30NO+ 1 276.2322 1.01
281.2012 C19H25N2+ 1 281.2012 0.02
282.1856 C19H24NO+ 1 282.1852 1.41
283.1692 C19H23O2+ 1 283.1693 -0.23
288.2322 C19H30NO+ 1 288.2322 0
299.2119 C19H27N2O+ 1 299.2118 0.43
300.196 C19H26NO2+ 1 300.1958 0.61
305.2588 C19H33N2O+ 1 305.2587 0.21
317.2223 C19H29N2O2+ 1 317.2224 -0.1
329.2228 C20H29N2O2+ 1 329.2224 1.26
331.2746 C21H35N2O+ 1 331.2744 0.52
355.2743 C23H35N2O+ 1 355.2744 -0.2
356.2578 C23H34NO2+ 1 356.2584 -1.76
357.2535 C22H33N2O2+ 1 357.2537 -0.41
373.2851 C23H37N2O2+ 1 373.285 0.48
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
53.0022 48466.1 20
53.0386 12481.8 5
53.9974 7117.2 3
55.0179 47669.6 20
55.0542 75116 32
56.0495 45736.8 19
57.0699 2315234.5 999
58.0651 8290 3
65.0385 11441.7 4
67.0542 223713.9 96
68.0494 6830 2
69.0335 1740648.1 751
70.0287 5882.3 2
70.0651 44174.9 19
71.0491 24511.5 10
72.0444 259957.4 112
72.0807 26183.5 11
74.0964 20482.9 8
77.0385 8538 3
79.0542 198901.7 85
80.0495 6395.3 2
81.0699 548770.6 236
82.0651 24092.1 10
83.0491 13163.7 5
83.0855 72265.5 31
84.0444 15018.2 6
84.0807 9578.4 4
85.0648 5918.8 2
86.06 148635.1 64
91.0542 169501.6 73
93.0699 564295 243
94.0652 14054.2 6
95.0855 1233297.1 532
96.0444 163872.5 70
96.0808 24986.6 10
97.0648 17580.2 7
97.1013 31080.5 13
98.0601 205732.6 88
100.0758 12732.1 5
105.0699 298405.1 128
106.0652 10929.1 4
107.0855 513290.5 221
108.0444 9975.7 4
108.0808 39415.7 17
109.0521 22045.8 9
109.0648 33534.3 14
109.1012 194901.1 84
110.06 138348.5 59
110.0965 25238.3 10
111.0804 8987.4 3
111.1167 4389.1 1
112.0757 10999.9 4
114.0913 4923.8 2
117.0699 47639.3 20
119.0856 305847.4 131
120.0809 20742.1 8
121.0648 49961.4 21
121.1012 292814.4 126
122.06 100393 43
122.0966 12083.1 5
123.0678 7998.2 3
123.0804 25994 11
123.1168 15276.7 6
124.0758 96057.5 41
126.0914 67191.2 28
128.062 9812.3 4
129.0698 38308.9 16
131.0855 191163.8 82
132.0811 3916.4 1
133.1012 390798 168
134.0599 5359.3 2
134.0965 10957.2 4
135.0804 25620.2 11
135.1168 152387.9 65
136.0757 48414.4 20
136.1121 8473.6 3
137.0958 7641.1 3
138.0913 87969.4 37
140.1069 31915.1 13
141.0698 17062.3 7
142.0773 6766.8 2
143.0855 124266.7 53
145.1012 300530.4 129
146.0962 7248.1 3
147.0804 43434 18
147.1168 373195.5 161
148.0758 14392.5 6
148.112 9829.1 4
149.0961 35334.9 15
149.1325 70723.3 30
150.0914 40020.8 17
152.107 35349 15
155.0855 70652.9 30
156.0931 3828.4 1
157.1012 86741 37
158.0967 6615.9 2
159.0805 34869.9 15
159.1168 136611.2 58
160.112 12189.3 5
161.0961 84026.1 36
161.1325 129773.9 55
162.0913 8416.9 3
162.1281 5277.3 2
163.1119 28660.2 12
163.1481 24270.2 10
164.1069 36277.8 15
166.1226 16195.7 6
167.0855 7968.7 3
168.0936 4061.3 1
169.1011 48524.8 20
171.0805 9607.4 4
171.1167 97835.1 42
172.1119 4964.2 2
173.0963 44929.5 19
173.1325 188563.2 81
174.1276 3802.4 1
175.1118 49060.8 21
175.1482 348091.7 150
176.1069 33350.6 14
177.1638 26667.8 11
178.1226 29295.6 12
178.159 4946.9 2
180.0939 3898.1 1
180.1386 13395.3 5
181.1012 41179.1 17
182.1093 10951.9 4
183.117 60678 26
185.0962 12629.1 5
185.1325 195737.9 84
187.1482 443517.8 191
189.1638 304330 131
190.1224 11525.7 4
192.1384 12919.7 5
193.1012 4010.1 1
194.154 20389.7 8
195.1168 63785.8 27
196.1243 3411.1 1
197.1326 107796.2 46
198.1404 3793.9 1
199.1118 35810 15
199.148 30029.2 12
201.1276 30892.1 13
201.1638 23737 10
203.1431 35567.8 15
203.1786 5647.3 2
204.1747 22394.3 9
206.1905 6268.2 2
209.1327 22309.6 9
211.1479 35588.3 15
213.1274 19177.8 8
213.1638 82888.3 35
214.1592 8508.4 3
215.1431 191840.7 82
215.1796 22094.4 9
216.1378 5751.5 2
218.1541 7546 3
220.1695 92438 39
222.1405 9492.6 4
222.1855 6595.6 2
223.1122 3887.8 1
223.1481 16883.1 7
227.1428 7413.3 3
227.1794 62311.5 26
229.1586 7816.9 3
229.1951 14656.3 6
232.1696 72404.7 31
237.1638 75826 32
239.1436 5349.1 2
239.1796 25788.8 11
240.1745 3177.5 1
241.1586 11273 4
246.1856 10569.9 4
247.1478 10985 4
249.1961 112252.4 48
254.1903 48688.7 21
255.1742 80624.6 34
256.2057 18393.4 7
257.19 7431.1 3
258.1857 10989.7 4
265.1588 11673.5 5
272.2008 43733.6 18
274.2172 24555.5 10
276.2325 3508.8 1
281.2012 3436.1 1
282.1856 24274 10
283.1692 10139.5 4
288.2322 9015.3 3
299.2119 70009.9 30
300.196 8723.7 3
305.2588 1863996.4 804
317.2223 55372.9 23
329.2228 5308 2
331.2746 24232.4 10
355.2743 89813.8 38
356.2578 4693.5 2
357.2535 63019.3 27
373.2851 486025.6 209
//
