ACCESSION: MSBNK-LCSB-LU054105
RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 75; 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 9203
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9201
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 15611282.5
MS$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$SPLASH: splash10-0aor-9500000000-f6eab0197c837270646e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.16
53.0385 C4H5+ 1 53.0386 -1
53.9974 C2NO+ 1 53.9974 -0.49
55.0179 C3H3O+ 1 55.0178 0.32
55.0542 C4H7+ 1 55.0542 -0.04
56.0495 C3H6N+ 1 56.0495 0.23
57.0699 C4H9+ 1 57.0699 -0.19
58.0651 C3H8N+ 1 58.0651 -0.44
65.0385 C5H5+ 1 65.0386 -0.61
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -1.15
69.0334 C4H5O+ 1 69.0335 -0.65
70.0287 C3H4NO+ 1 70.0287 0.02
70.0651 C4H8N+ 1 70.0651 -0.53
71.049 C4H7O+ 1 71.0491 -1.43
72.0443 C3H6NO+ 1 72.0444 -0.66
72.0808 C4H10N+ 1 72.0808 0.18
74.0964 C4H12N+ 1 74.0964 -0.51
77.0385 C6H5+ 1 77.0386 -1.42
79.0542 C6H7+ 1 79.0542 -0.5
80.0494 C5H6N+ 1 80.0495 -1.26
81.0699 C6H9+ 1 81.0699 -0.08
82.0651 C5H8N+ 1 82.0651 -0.45
83.0491 C5H7O+ 1 83.0491 -0.52
83.0855 C6H11+ 1 83.0855 -0.9
84.0444 C4H6NO+ 1 84.0444 -0.44
84.0808 C5H10N+ 1 84.0808 -0.27
85.0646 C5H9O+ 1 85.0648 -2.23
86.06 C4H8NO+ 1 86.06 -0.28
91.0542 C7H7+ 1 91.0542 -0.15
93.0699 C7H9+ 1 93.0699 0.14
94.0412 C6H6O+ 1 94.0413 -0.8
94.0651 C6H8N+ 1 94.0651 -0.62
95.0492 C6H7O+ 1 95.0491 0.1
95.0855 C7H11+ 1 95.0855 -0.23
96.0444 C5H6NO+ 1 96.0444 -0.32
96.0807 C6H10N+ 1 96.0808 -0.33
97.0647 C6H9O+ 1 97.0648 -1.35
97.1013 C7H13+ 1 97.1012 1.47
98.06 C5H8NO+ 1 98.06 -0.11
100.076 C5H10NO+ 1 100.0757 2.7
103.0542 C8H7+ 1 103.0542 -0.15
104.0495 C7H6N+ 1 104.0495 0.13
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 -0.23
107.0855 C8H11+ 1 107.0855 -0.36
108.0443 C6H6NO+ 1 108.0444 -0.85
108.0807 C7H10N+ 1 108.0808 -0.65
109.0522 C6H7NO+ 1 109.0522 0.24
109.0648 C7H9O+ 1 109.0648 0.14
109.1012 C8H13+ 1 109.1012 -0.07
110.06 C6H8NO+ 1 110.06 -0.21
110.0964 C7H12N+ 1 110.0964 0.06
111.0804 C7H11O+ 1 111.0804 0.01
112.0757 C6H10NO+ 1 112.0757 -0.14
114.0911 C6H12NO+ 1 114.0913 -2
115.0541 C9H7+ 1 115.0542 -1.14
116.062 C9H8+ 1 116.0621 -0.57
117.0698 C9H9+ 1 117.0699 -0.27
118.0778 C9H10+ 1 118.0777 0.86
119.0855 C9H11+ 1 119.0855 -0.01
120.0807 C8H10N+ 1 120.0808 -1.03
121.0648 C8H9O+ 1 121.0648 0.32
121.1011 C9H13+ 1 121.1012 -0.51
122.06 C7H8NO+ 1 122.06 -0.31
122.0963 C8H12N+ 1 122.0964 -0.88
123.0677 C7H9NO+ 1 123.0679 -1.7
123.0806 C8H11O+ 1 123.0804 1.44
123.1168 C9H15+ 1 123.1168 -0.43
124.0757 C7H10NO+ 1 124.0757 -0.12
124.1121 C8H14N+ 1 124.1121 0.55
126.0914 C7H12NO+ 1 126.0913 0.48
128.0619 C10H8+ 1 128.0621 -1.13
129.0698 C10H9+ 1 129.0699 -0.62
130.0778 C10H10+ 1 130.0777 0.58
131.0855 C10H11+ 1 131.0855 0.01
132.0806 C9H10N+ 1 132.0808 -1.1
132.0931 C10H12+ 1 132.0934 -1.58
133.0648 C9H9O+ 1 133.0648 -0.22
133.1011 C10H13+ 1 133.1012 -0.4
134.0599 C8H8NO+ 1 134.06 -1.2
134.0965 C9H12N+ 1 134.0964 0.33
135.0803 C9H11O+ 1 135.0804 -0.97
135.1168 C10H15+ 1 135.1168 -0.24
136.0758 C8H10NO+ 1 136.0757 0.54
136.1121 C9H14N+ 1 136.1121 0.25
137.0963 C9H13O+ 1 137.0961 1.43
138.0914 C8H12NO+ 1 138.0913 0.13
140.1069 C8H14NO+ 1 140.107 -0.81
141.0699 C11H9+ 1 141.0699 0.52
142.0778 C11H10+ 1 142.0777 0.43
143.0855 C11H11+ 1 143.0855 -0.3
144.0807 C10H10N+ 1 144.0808 -0.37
144.0932 C11H12+ 1 144.0934 -1.13
145.1012 C11H13+ 1 145.1012 -0.05
146.0725 C10H10O+ 1 146.0726 -1.12
146.0963 C10H12N+ 1 146.0964 -0.54
146.1087 C11H14+ 1 146.109 -2.23
147.0805 C10H11O+ 1 147.0804 0.15
147.1167 C11H15+ 1 147.1168 -0.64
148.0756 C9H10NO+ 1 148.0757 -0.85
148.1119 C10H14N+ 1 148.1121 -1.42
149.0961 C10H13O+ 1 149.0961 0.39
149.1325 C11H17+ 1 149.1325 0.02
150.0913 C9H12NO+ 1 150.0913 -0.08
152.1069 C9H14NO+ 1 152.107 -0.64
153.0697 C12H9+ 1 153.0699 -1.4
154.0778 C12H10+ 1 154.0777 0.61
155.0855 C12H11+ 1 155.0855 -0.36
156.0934 C12H12+ 1 156.0934 0.54
157.1011 C12H13+ 1 157.1012 -0.41
158.0964 C11H12N+ 1 158.0964 -0.37
158.1089 C12H14+ 1 158.109 -0.48
159.0803 C11H11O+ 1 159.0804 -1.08
159.1168 C12H15+ 1 159.1168 -0.07
160.112 C11H14N+ 1 160.1121 -0.61
161.0961 C11H13O+ 1 161.0961 -0.17
161.1324 C12H17+ 1 161.1325 -0.51
162.091 C10H12NO+ 1 162.0913 -2.11
162.1277 C11H16N+ 1 162.1277 -0.37
163.1115 C11H15O+ 1 163.1117 -1.44
163.1477 C12H19+ 1 163.1481 -2.8
164.107 C10H14NO+ 1 164.107 0.28
165.0698 C13H9+ 1 165.0699 -0.43
166.0778 C13H10+ 1 166.0777 0.6
166.1228 C10H16NO+ 1 166.1226 1.23
167.0857 C13H11+ 1 167.0855 0.89
168.0931 C13H12+ 1 168.0934 -1.73
169.1011 C13H13+ 1 169.1012 -0.44
170.1087 C13H14+ 1 170.109 -1.59
171.0799 C12H11O+ 1 171.0804 -3.3
171.1167 C13H15+ 1 171.1168 -0.49
172.1245 C13H16+ 1 172.1247 -0.83
173.0961 C12H13O+ 1 173.0961 -0.05
173.1323 C13H17+ 1 173.1325 -0.81
174.1273 C12H16N+ 1 174.1277 -2.26
175.1116 C12H15O+ 1 175.1117 -0.63
175.1481 C13H19+ 1 175.1481 -0.07
176.107 C11H14NO+ 1 176.107 -0.07
178.1227 C11H16NO+ 1 178.1226 0.3
178.1589 C12H20N+ 1 178.159 -0.43
179.0857 C14H11+ 1 179.0855 1.09
180.093 C14H12+ 1 180.0934 -2.2
181.101 C14H13+ 1 181.1012 -0.99
182.1088 C14H14+ 1 182.109 -1.31
183.1168 C14H15+ 1 183.1168 0.05
185.0959 C13H13O+ 1 185.0961 -1.02
185.1325 C14H17+ 1 185.1325 0.01
187.1481 C14H19+ 1 187.1481 -0.2
189.1637 C14H21+ 1 189.1638 -0.32
190.1228 C12H16NO+ 1 190.1226 1.05
193.1017 C15H13+ 1 193.1012 2.93
194.1087 C15H14+ 1 194.109 -1.7
194.1536 C12H20NO+ 1 194.1539 -1.55
195.1168 C15H15+ 1 195.1168 -0.03
196.1244 C15H16+ 1 196.1247 -1.09
197.1324 C15H17+ 1 197.1325 -0.21
198.1404 C15H18+ 1 198.1403 0.66
199.1113 C14H15O+ 1 199.1117 -2.11
199.1479 C15H19+ 1 199.1481 -1.23
201.127 C14H17O+ 1 201.1274 -1.96
201.1632 C15H21+ 1 201.1638 -2.76
203.1426 C14H19O+ 1 203.143 -2.19
204.1744 C14H22N+ 1 204.1747 -1.36
206.1896 C14H24N+ 1 206.1903 -3.29
207.1169 C16H15+ 1 207.1168 0.41
209.132 C16H17+ 1 209.1325 -2.46
211.1478 C16H19+ 1 211.1481 -1.66
213.1276 C15H17O+ 1 213.1274 0.96
213.1635 C16H21+ 1 213.1638 -1.08
214.1588 C15H20N+ 1 214.159 -0.97
215.1429 C15H19O+ 1 215.143 -0.84
215.1796 C16H23+ 1 215.1794 0.9
220.1696 C14H22NO+ 1 220.1696 0.09
222.1405 C17H18+ 1 222.1403 1.05
223.1475 C17H19+ 1 223.1481 -2.97
227.1791 C17H23+ 1 227.1794 -1.4
232.1691 C15H22NO+ 1 232.1696 -2.04
237.1644 C18H21+ 1 237.1638 2.83
240.1747 C17H22N+ 1 240.1747 0.27
246.1851 C16H24NO+ 1 246.1852 -0.74
249.1963 C15H25N2O+ 1 249.1961 0.82
254.1901 C18H24N+ 1 254.1903 -0.83
255.1739 C18H23O+ 1 255.1743 -1.86
256.2053 C18H26N+ 1 256.206 -2.56
258.1843 C17H24NO+ 1 258.1852 -3.77
282.1845 C19H24NO+ 1 282.1852 -2.48
299.2118 C19H27N2O+ 1 299.2118 0.12
301.1913 C18H25N2O2+ 2 301.1911 0.79
305.2587 C19H33N2O+ 1 305.2587 -0.09
317.2229 C19H29N2O2+ 1 317.2224 1.63
329.2232 C20H29N2O2+ 1 329.2224 2.65
355.2744 C23H35N2O+ 1 355.2744 -0.03
357.2539 C22H33N2O2+ 1 357.2537 0.62
373.2843 C23H37N2O2+ 1 373.285 -1.64
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
53.0022 99950.9 44
53.0385 34549.3 15
53.9974 14312 6
55.0179 99703.8 44
55.0542 176534 79
56.0495 64414 28
57.0699 2227294.2 999
58.0651 12164.9 5
65.0385 21424.9 9
67.0542 503252 225
68.0494 23478.9 10
69.0334 1561093.4 700
70.0287 4604.7 2
70.0651 89534.7 40
71.049 14971.2 6
72.0443 276447.2 123
72.0808 17565.5 7
74.0964 9596.8 4
77.0385 11261.9 5
79.0542 444869.5 199
80.0494 17945.8 8
81.0699 710373.5 318
82.0651 33001.4 14
83.0491 14923.1 6
83.0855 63955.3 28
84.0444 10520 4
84.0808 12208.6 5
85.0646 4379.3 1
86.06 89368.1 40
91.0542 468086.8 209
93.0699 778509.8 349
94.0412 4622.9 2
94.0651 24471.3 10
95.0492 71346.1 32
95.0855 1287459.9 577
96.0444 183197.8 82
96.0807 38565.3 17
97.0647 12322.3 5
97.1013 15322.6 6
98.06 133246.8 59
100.076 6723.8 3
103.0542 12471.5 5
104.0495 4807.5 2
105.0699 559649.5 251
106.0651 17147 7
107.0855 454974.1 204
108.0443 11648.6 5
108.0807 57967.5 25
109.0522 47607.7 21
109.0648 40015.1 17
109.1012 137024 61
110.06 155639.8 69
110.0964 38705.5 17
111.0804 7725.7 3
112.0757 8772.4 3
114.0911 3670.3 1
115.0541 18084.8 8
116.062 6977.7 3
117.0698 104887.7 47
118.0778 3383 1
119.0855 423253.8 189
120.0807 23561.2 10
121.0648 57898.8 25
121.1011 187970.5 84
122.06 117927.8 52
122.0963 20543.3 9
123.0677 11797.5 5
123.0806 13593.1 6
123.1168 9825.2 4
124.0757 70830.7 31
124.1121 6339.9 2
126.0914 29759.8 13
128.0619 33408.4 14
129.0698 88510.2 39
130.0778 15630.3 7
131.0855 265869.3 119
132.0806 11333.5 5
132.0931 4335.8 1
133.0648 19332.4 8
133.1011 353353.9 158
134.0599 5670.1 2
134.0965 15851.6 7
135.0803 14491.6 6
135.1168 81893.1 36
136.0758 29289.6 13
136.1121 10681.4 4
137.0963 3476.6 1
138.0914 47011.4 21
140.1069 14394.5 6
141.0699 24624.7 11
142.0778 25068.3 11
143.0855 167482.2 75
144.0807 4528.7 2
144.0932 10494.7 4
145.1012 335927 150
146.0725 4384.7 1
146.0963 10540.9 4
146.1087 7402 3
147.0805 34443.5 15
147.1167 262896.7 117
148.0756 9692 4
148.1119 8878.3 3
149.0961 17301.5 7
149.1325 40705 18
150.0913 22429.4 10
152.1069 11940.1 5
153.0697 8261.2 3
154.0778 5658.4 2
155.0855 87942.2 39
156.0934 14914.9 6
157.1011 106199.2 47
158.0964 4676.3 2
158.1089 4649.7 2
159.0803 22784.5 10
159.1168 134152.9 60
160.112 16584.1 7
161.0961 46338.4 20
161.1324 71904.8 32
162.091 4796.6 2
162.1277 4612.9 2
163.1115 10649.2 4
163.1477 4163 1
164.107 15686.3 7
165.0698 11328.1 5
166.0778 8418.4 3
166.1228 5097.4 2
167.0857 20457.4 9
168.0931 9821.4 4
169.1011 48003.5 21
170.1087 13647.9 6
171.0799 6868.5 3
171.1167 65230.6 29
172.1245 4377.3 1
173.0961 22843.8 10
173.1323 96450 43
174.1273 5713.4 2
175.1116 31981.4 14
175.1481 101242.7 45
176.107 12530.5 5
178.1227 8720.7 3
178.1589 3124.5 1
179.0857 5940.3 2
180.093 8459.4 3
181.101 32282.6 14
182.1088 12886.7 5
183.1168 33186.7 14
185.0959 7439.2 3
185.1325 99954.1 44
187.1481 216319.4 97
189.1637 45665 20
190.1228 5423.9 2
193.1017 6833.2 3
194.1087 6234.8 2
194.1536 6931.2 3
195.1168 36269.5 16
196.1244 6364.4 2
197.1324 61009.7 27
198.1404 4635.3 2
199.1113 11627 5
199.1479 10929.6 4
201.127 7095.4 3
201.1632 7647.2 3
203.1426 9179.6 4
204.1744 13197.2 5
206.1896 3222.2 1
207.1169 7189.8 3
209.132 9670.2 4
211.1478 13773.7 6
213.1276 8163.8 3
213.1635 19611.6 8
214.1588 3707.2 1
215.1429 57926.4 25
215.1796 4765.8 2
220.1696 23185.8 10
222.1405 4586.4 2
223.1475 4796.3 2
227.1791 12834.7 5
232.1691 14928 6
237.1644 14601.1 6
240.1747 13329.5 5
246.1851 3213 1
249.1963 28790.7 12
254.1901 8750.9 3
255.1739 8490.5 3
256.2053 5859.7 2
258.1843 7645.3 3
282.1845 4261.9 1
299.2118 62769.7 28
301.1913 17314 7
305.2587 142599.6 63
317.2229 3327 1
329.2232 3499.4 1
355.2744 14388 6
357.2539 44406.9 19
373.2843 9003.6 4
//
