ACCESSION: MSBNK-LCSB-LU054106
RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 90; 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 9164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9159
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 17949028.5
MS$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$SPLASH: splash10-0aou-9400000000-3225ff808304a3b6d908
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.06
53.0386 C4H5+ 1 53.0386 -0.36
53.9975 C2NO+ 1 53.9974 0.57
55.0179 C3H3O+ 1 55.0178 0.18
55.0542 C4H7+ 1 55.0542 -0.25
56.0495 C3H6N+ 1 56.0495 -0.04
57.0699 C4H9+ 1 57.0699 -0.33
58.0651 C3H8N+ 1 58.0651 -0.64
65.0385 C5H5+ 1 65.0386 -1.08
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -0.81
69.0334 C4H5O+ 1 69.0335 -0.76
70.0651 C4H8N+ 1 70.0651 -0.86
71.0491 C4H7O+ 1 71.0491 -0.15
72.0443 C3H6NO+ 1 72.0444 -0.66
72.0807 C4H10N+ 1 72.0808 -0.46
74.0963 C4H12N+ 1 74.0964 -2.36
77.0384 C6H5+ 1 77.0386 -2.02
79.0542 C6H7+ 1 79.0542 -0.69
80.0494 C5H6N+ 1 80.0495 -1.16
81.0698 C6H9+ 1 81.0699 -0.36
82.0651 C5H8N+ 1 82.0651 -0.36
83.0491 C5H7O+ 1 83.0491 0.03
83.0855 C6H11+ 1 83.0855 -0.8
84.0444 C4H6NO+ 1 84.0444 -0.17
84.0807 C5H10N+ 1 84.0808 -1.27
86.06 C4H8NO+ 1 86.06 -0.63
91.0542 C7H7+ 1 91.0542 -0.32
93.0699 C7H9+ 1 93.0699 -0.02
94.0414 C6H6O+ 1 94.0413 0.58
94.0652 C6H8N+ 1 94.0651 0.27
95.0491 C6H7O+ 1 95.0491 -0.38
95.0855 C7H11+ 1 95.0855 -0.39
96.0443 C5H6NO+ 1 96.0444 -0.71
96.0807 C6H10N+ 1 96.0808 -0.64
97.0648 C6H9O+ 1 97.0648 -0.32
97.1012 C7H13+ 1 97.1012 0.06
98.06 C5H8NO+ 1 98.06 -0.03
103.0541 C8H7+ 1 103.0542 -0.97
104.0495 C7H6N+ 1 104.0495 0.64
105.0699 C8H9+ 1 105.0699 -0.15
106.065 C7H8N+ 1 106.0651 -0.81
107.0855 C8H11+ 1 107.0855 -0.58
108.0443 C6H6NO+ 1 108.0444 -0.85
108.0807 C7H10N+ 1 108.0808 -0.44
109.0522 C6H7NO+ 1 109.0522 0.03
109.0647 C7H9O+ 1 109.0648 -0.56
109.1012 C8H13+ 1 109.1012 -0.21
110.06 C6H8NO+ 1 110.06 -0.42
110.0964 C7H12N+ 1 110.0964 -0.01
112.0757 C6H10NO+ 1 112.0757 -0.21
115.0542 C9H7+ 1 115.0542 -0.48
116.062 C9H8+ 1 116.0621 -0.18
117.0698 C9H9+ 1 117.0699 -0.34
118.0775 C9H10+ 1 118.0777 -1.4
119.0855 C9H11+ 1 119.0855 -0.2
120.0808 C8H10N+ 1 120.0808 0.56
121.0648 C8H9O+ 1 121.0648 -0.06
121.1011 C9H13+ 1 121.1012 -0.57
122.06 C7H8NO+ 1 122.06 -0.44
122.0963 C8H12N+ 1 122.0964 -0.69
123.0677 C7H9NO+ 1 123.0679 -1.08
123.0805 C8H11O+ 1 123.0804 0.38
123.1167 C9H15+ 1 123.1168 -1.17
124.0757 C7H10NO+ 1 124.0757 -0.3
124.1121 C8H14N+ 1 124.1121 0.18
126.0913 C7H12NO+ 1 126.0913 0
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.5
130.0776 C10H10+ 1 130.0777 -0.48
131.0855 C10H11+ 1 131.0855 -0.34
132.0808 C9H10N+ 1 132.0808 -0.17
132.0936 C10H12+ 1 132.0934 1.54
133.0648 C9H9O+ 1 133.0648 -0.22
133.1011 C10H13+ 1 133.1012 -0.52
134.0599 C8H8NO+ 1 134.06 -1.2
134.0964 C9H12N+ 1 134.0964 -0.24
135.0803 C9H11O+ 1 135.0804 -0.85
135.1167 C10H15+ 1 135.1168 -1.14
136.0758 C8H10NO+ 1 136.0757 0.76
136.1122 C9H14N+ 1 136.1121 0.81
138.0911 C8H12NO+ 1 138.0913 -1.97
141.0697 C11H9+ 1 141.0699 -1.21
142.0777 C11H10+ 1 142.0777 0
143.0855 C11H11+ 1 143.0855 -0.41
144.0807 C10H10N+ 1 144.0808 -0.37
144.0932 C11H12+ 1 144.0934 -0.71
145.1011 C11H13+ 1 145.1012 -0.26
146.0725 C10H10O+ 1 146.0726 -0.6
146.0963 C10H12N+ 1 146.0964 -1.16
146.1091 C11H14+ 1 146.109 0.91
147.0802 C10H11O+ 1 147.0804 -1.93
147.1167 C11H15+ 1 147.1168 -0.95
148.0758 C9H10NO+ 1 148.0757 0.7
148.1121 C10H14N+ 1 148.1121 0.13
149.0959 C10H13O+ 1 149.0961 -1.56
149.1323 C11H17+ 1 149.1325 -1.1
150.0913 C9H12NO+ 1 150.0913 0.02
152.1068 C9H14NO+ 1 152.107 -1.35
153.0696 C12H9+ 1 153.0699 -1.8
154.0777 C12H10+ 1 154.0777 0.11
155.0854 C12H11+ 1 155.0855 -0.56
156.0931 C12H12+ 1 156.0934 -1.61
157.1011 C12H13+ 1 157.1012 -0.6
158.0968 C11H12N+ 1 158.0964 2.62
158.1089 C12H14+ 1 158.109 -0.87
159.0803 C11H11O+ 1 159.0804 -0.88
159.1167 C12H15+ 1 159.1168 -0.84
160.112 C11H14N+ 1 160.1121 -0.23
161.096 C11H13O+ 1 161.0961 -0.74
161.1322 C12H17+ 1 161.1325 -2.02
165.0699 C13H9+ 1 165.0699 -0.16
166.0782 C13H10+ 1 166.0777 2.89
167.0856 C13H11+ 1 167.0855 0.43
168.0931 C13H12+ 1 168.0934 -1.28
169.1011 C13H13+ 1 169.1012 -0.44
170.1089 C13H14+ 1 170.109 -0.69
171.0805 C12H11O+ 1 171.0804 0.45
171.1168 C13H15+ 1 171.1168 -0.31
172.112 C12H14N+ 1 172.1121 -0.46
172.1249 C13H16+ 1 172.1247 1.3
173.0961 C12H13O+ 1 173.0961 0.12
173.1325 C13H17+ 1 173.1325 -0.01
174.1278 C12H16N+ 1 174.1277 0.63
175.1122 C12H15O+ 1 175.1117 2.59
175.1479 C13H19+ 1 175.1481 -1.37
179.0854 C14H11+ 1 179.0855 -0.61
180.0935 C14H12+ 1 180.0934 0.85
181.101 C14H13+ 1 181.1012 -1.16
182.1089 C14H14+ 1 182.109 -0.72
183.1169 C14H15+ 1 183.1168 0.39
185.0959 C13H13O+ 1 185.0961 -0.85
185.1322 C14H17+ 1 185.1325 -1.31
187.112 C13H15O+ 1 187.1117 1.64
187.1481 C14H19+ 1 187.1481 -0.28
189.1637 C14H21+ 1 189.1638 -0.64
193.1009 C15H13+ 1 193.1012 -1.18
194.1091 C15H14+ 1 194.109 0.66
195.1169 C15H15+ 1 195.1168 0.6
196.1243 C15H16+ 1 196.1247 -1.87
197.1324 C15H17+ 1 197.1325 -0.44
199.1119 C14H15O+ 1 199.1117 0.73
199.1477 C15H19+ 1 199.1481 -2.23
207.117 C16H15+ 1 207.1168 1
209.1319 C16H17+ 1 209.1325 -2.82
211.148 C16H19+ 1 211.1481 -0.65
213.163 C16H21+ 1 213.1638 -3.45
215.1431 C15H19O+ 1 215.143 0.37
220.1697 C14H22NO+ 1 220.1696 0.3
240.1745 C17H22N+ 1 240.1747 -0.62
299.2121 C19H27N2O+ 1 299.2118 1.14
301.1909 C18H25N2O2+ 2 301.1911 -0.53
357.2543 C22H33N2O2+ 1 357.2537 1.9
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
53.0022 135650.8 80
53.0386 76663.8 45
53.9975 21679.1 12
55.0179 146843.3 86
55.0542 283686.6 167
56.0495 68746.7 40
57.0699 1686933.1 999
58.0651 9807.5 5
65.0385 66063.7 39
67.0542 803440.3 475
68.0494 40948.2 24
69.0334 1178237.5 697
70.0651 97542.1 57
71.0491 10059.3 5
72.0443 228961.1 135
72.0807 12719.4 7
74.0963 5637.4 3
77.0384 22387.6 13
79.0542 667616.2 395
80.0494 28079.3 16
81.0698 657486.1 389
82.0651 48090 28
83.0491 11487.3 6
83.0855 46027.7 27
84.0444 9695.9 5
84.0807 14610.6 8
86.06 40788.8 24
91.0542 836512 495
93.0699 706399.5 418
94.0414 6492.8 3
94.0652 40962 24
95.0491 161711.4 95
95.0855 949361.2 562
96.0443 161423.7 95
96.0807 38684 22
97.0648 11038.6 6
97.1012 6690.8 3
98.06 70149.6 41
103.0541 35435.7 20
104.0495 17930.3 10
105.0699 752780.6 445
106.065 20091.4 11
107.0855 266328.8 157
108.0443 12907.8 7
108.0807 55365.1 32
109.0522 74659.6 44
109.0647 40824.8 24
109.1012 59803.5 35
110.06 159143.2 94
110.0964 22030.1 13
112.0757 5223.2 3
115.0542 44926 26
116.062 21221.5 12
117.0698 180438 106
118.0775 6158 3
119.0855 390524.1 231
120.0808 26099.2 15
121.0648 37239.5 22
121.1011 83699.9 49
122.06 131097.7 77
122.0963 14569.2 8
123.0677 15258.5 9
123.0805 8320.4 4
123.1167 4618.2 2
124.0757 40320.7 23
124.1121 3261.2 1
126.0913 10851.3 6
128.062 84786.7 50
129.0698 126133.8 74
130.0776 48725.7 28
131.0855 274661 162
132.0808 17509.4 10
132.0936 8507.5 5
133.0648 15501.2 9
133.1011 174825.8 103
134.0599 3376.1 1
134.0964 14559 8
135.0803 10889.6 6
135.1167 29282.3 17
136.0758 19049.6 11
136.1122 7579.3 4
138.0911 9803.6 5
141.0697 45594.7 27
142.0777 59233.9 35
143.0855 139223.2 82
144.0807 11294.2 6
144.0932 18662.9 11
145.1011 247392.4 146
146.0725 7233.6 4
146.0963 15173 8
146.1091 8805.7 5
147.0802 14783.7 8
147.1167 102340.5 60
148.0758 7855.9 4
148.1121 7507.7 4
149.0959 8014.6 4
149.1323 8231.9 4
150.0913 12378.6 7
152.1068 4470.3 2
153.0696 15074.8 8
154.0777 16858.3 9
155.0854 78250 46
156.0931 21635.9 12
157.1011 78072.8 46
158.0968 13652.2 8
158.1089 6994.6 4
159.0803 11932.2 7
159.1167 80798 47
160.112 7864.2 4
161.096 17536.5 10
161.1322 23522.8 13
165.0699 26223.2 15
166.0782 13461.3 7
167.0856 29793.4 17
168.0931 12565.1 7
169.1011 37606.9 22
170.1089 11519.2 6
171.0805 5636.2 3
171.1168 25378 15
172.112 7681.8 4
172.1249 6098.8 3
173.0961 12855 7
173.1325 36433.7 21
174.1278 4544.7 2
175.1122 6837.4 4
175.1479 21724.2 12
179.0854 11211.5 6
180.0935 12575.9 7
181.101 20683.1 12
182.1089 17923.5 10
183.1169 18556.8 10
185.0959 5894.3 3
185.1322 38152.9 22
187.112 4282.4 2
187.1481 47831.8 28
189.1637 3413.7 2
193.1009 8583.4 5
194.1091 6826.7 4
195.1169 12253.1 7
196.1243 5086.4 3
197.1324 11854 7
199.1119 3371.9 1
199.1477 3410 2
207.117 9366.8 5
209.1319 5760.4 3
211.148 3160 1
213.163 4134.2 2
215.1431 5732.7 3
220.1697 3472.5 2
240.1745 23498.2 13
299.2121 14209 8
301.1909 29004.5 17
357.2543 13912.2 8
//
