ACCESSION: MSBNK-LCSB-LU054103
RECORD_TITLE: Finasteride; LC-ESI-QFT; MS2; CE: 45; 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 9254
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9252
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 15169825.09375
MS$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$SPLASH: splash10-05fr-2219000000-621179274028d3aa940c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.27
55.0179 C3H3O+ 1 55.0178 0.39
55.0542 C4H7+ 1 55.0542 -0.53
56.0494 C3H6N+ 1 56.0495 -1.67
57.0698 C4H9+ 1 57.0699 -0.66
67.0542 C5H7+ 1 67.0542 -0.93
69.0334 C4H5O+ 1 69.0335 -1.2
71.049 C4H7O+ 1 71.0491 -1.97
72.0443 C3H6NO+ 1 72.0444 -1.08
72.0807 C4H10N+ 1 72.0808 -1.2
74.0963 C4H12N+ 1 74.0964 -1.95
79.0541 C6H7+ 1 79.0542 -1.27
81.0698 C6H9+ 1 81.0699 -0.73
83.049 C5H7O+ 1 83.0491 -1.16
83.0854 C6H11+ 1 83.0855 -0.99
86.06 C4H8NO+ 1 86.06 -0.9
91.054 C7H7+ 1 91.0542 -2.33
93.0699 C7H9+ 1 93.0699 -0.19
95.0855 C7H11+ 1 95.0855 -0.71
96.0443 C5H6NO+ 1 96.0444 -0.63
97.0647 C6H9O+ 1 97.0648 -0.87
97.1011 C7H13+ 1 97.1012 -0.41
98.06 C5H8NO+ 1 98.06 -0.57
100.0756 C5H10NO+ 1 100.0757 -0.96
105.0698 C8H9+ 1 105.0699 -0.59
107.0854 C8H11+ 1 107.0855 -0.79
109.0648 C7H9O+ 1 109.0648 0.07
109.1012 C8H13+ 1 109.1012 -0.14
110.06 C6H8NO+ 1 110.06 -0.77
111.1168 C8H15+ 1 111.1168 0
112.0757 C6H10NO+ 1 112.0757 -0.21
117.0698 C9H9+ 1 117.0699 -0.34
119.0854 C9H11+ 1 119.0855 -1.09
121.0648 C8H9O+ 1 121.0648 0.38
121.1011 C9H13+ 1 121.1012 -0.76
122.0599 C7H8NO+ 1 122.06 -1.12
123.0803 C8H11O+ 1 123.0804 -1.41
123.1168 C9H15+ 1 123.1168 -0.18
124.0756 C7H10NO+ 1 124.0757 -1.04
126.0912 C7H12NO+ 1 126.0913 -0.73
129.0698 C10H9+ 1 129.0699 -0.74
131.0855 C10H11+ 1 131.0855 -0.57
133.1011 C10H13+ 1 133.1012 -0.75
135.0804 C9H11O+ 1 135.0804 -0.29
135.1167 C10H15+ 1 135.1168 -1.03
136.0756 C8H10NO+ 1 136.0757 -1.03
138.0913 C8H12NO+ 1 138.0913 -0.53
140.1067 C8H14NO+ 1 140.107 -1.79
143.0853 C11H11+ 1 143.0855 -1.69
145.101 C11H13+ 1 145.1012 -1.1
147.0804 C10H11O+ 1 147.0804 -0.58
147.1167 C11H15+ 1 147.1168 -0.84
149.096 C10H13O+ 1 149.0961 -0.33
149.1324 C11H17+ 1 149.1325 -0.69
150.0914 C9H12NO+ 1 150.0913 0.63
152.1068 C9H14NO+ 1 152.107 -0.94
155.0856 C12H11+ 1 155.0855 0.72
157.101 C12H13+ 1 157.1012 -1.28
159.0804 C11H11O+ 1 159.0804 -0.21
159.1167 C12H15+ 1 159.1168 -0.55
161.0959 C11H13O+ 1 161.0961 -1.5
161.1323 C12H17+ 1 161.1325 -1.36
163.1117 C11H15O+ 1 163.1117 -0.04
163.1479 C12H19+ 1 163.1481 -1.49
164.1069 C10H14NO+ 1 164.107 -0.74
166.1225 C10H16NO+ 1 166.1226 -1.07
169.101 C13H13+ 1 169.1012 -0.8
171.1168 C13H15+ 1 171.1168 -0.4
173.0958 C12H13O+ 1 173.0961 -1.64
173.1324 C13H17+ 1 173.1325 -0.63
175.1116 C12H15O+ 1 175.1117 -1.06
175.148 C13H19+ 1 175.1481 -0.59
176.1069 C11H14NO+ 1 176.107 -0.25
177.1636 C13H21+ 1 177.1638 -0.72
178.1226 C11H16NO+ 1 178.1226 0.05
180.1379 C11H18NO+ 1 180.1383 -2.38
181.1007 C14H13+ 1 181.1012 -2.59
183.1169 C14H15+ 1 183.1168 0.3
185.1324 C14H17+ 1 185.1325 -0.32
187.112 C13H15O+ 1 187.1117 1.4
187.148 C14H19+ 1 187.1481 -0.77
189.1637 C14H21+ 1 189.1638 -0.64
190.1229 C12H16NO+ 1 190.1226 1.53
192.1379 C12H18NO+ 1 192.1383 -2.25
195.1164 C15H15+ 1 195.1168 -1.98
197.1325 C15H17+ 1 197.1325 0.02
199.1118 C14H15O+ 1 199.1117 0.12
199.1478 C15H19+ 1 199.1481 -1.84
201.127 C14H17O+ 1 201.1274 -2.19
201.1636 C15H21+ 1 201.1638 -0.86
203.143 C14H19O+ 1 203.143 -0.31
203.1793 C15H23+ 1 203.1794 -0.58
206.1898 C14H24N+ 1 206.1903 -2.47
211.1478 C16H19+ 1 211.1481 -1.58
213.1272 C15H17O+ 1 213.1274 -0.83
213.1635 C16H21+ 1 213.1638 -1.23
215.1428 C15H19O+ 1 215.143 -1.19
215.1794 C16H23+ 1 215.1794 -0.1
216.1382 C14H18NO+ 1 216.1383 -0.58
218.1538 C14H20NO+ 1 218.1539 -0.73
220.1694 C14H22NO+ 1 220.1696 -0.88
222.1851 C14H24NO+ 1 222.1852 -0.82
223.1484 C17H19+ 1 223.1481 1.07
227.1433 C16H19O+ 1 227.143 1.26
227.179 C17H23+ 1 227.1794 -1.67
229.1583 C16H21O+ 1 229.1587 -1.63
229.1951 C17H25+ 1 229.1951 -0.07
232.1695 C15H22NO+ 1 232.1696 -0.53
237.1634 C18H21+ 1 237.1638 -1.42
239.143 C17H19O+ 1 239.143 -0.3
239.1793 C18H23+ 1 239.1794 -0.72
241.1578 C17H21O+ 1 241.1587 -3.54
246.185 C16H24NO+ 1 246.1852 -0.93
247.148 C19H19+ 1 247.1481 -0.4
249.1959 C15H25N2O+ 1 249.1961 -1.14
254.1901 C18H24N+ 1 254.1903 -0.77
255.1742 C18H23O+ 1 255.1743 -0.72
256.2059 C18H26N+ 1 256.206 -0.42
257.1898 C18H25O+ 1 257.19 -0.67
258.1845 C17H24NO+ 1 258.1852 -3.06
265.1583 C19H21O+ 1 265.1587 -1.3
272.2009 C18H26NO+ 1 272.2009 -0.06
274.2163 C18H28NO+ 1 274.2165 -0.8
276.2319 C18H30NO+ 1 276.2322 -0.98
282.1853 C19H24NO+ 1 282.1852 0.11
283.1691 C19H23O2+ 1 283.1693 -0.66
288.2315 C19H30NO+ 1 288.2322 -2.33
299.2105 C19H27N2O+ 1 299.2118 -4.47
300.1959 C19H26NO2+ 1 300.1958 0.21
305.2585 C19H33N2O+ 1 305.2587 -0.79
317.2222 C19H29N2O2+ 1 317.2224 -0.48
331.2737 C21H35N2O+ 1 331.2744 -2.06
355.2742 C23H35N2O+ 1 355.2744 -0.54
357.2534 C22H33N2O2+ 1 357.2537 -0.67
373.2847 C23H37N2O2+ 1 373.285 -0.58
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
53.0022 15075.7 2
55.0179 9565.3 1
55.0542 10313.9 1
56.0494 7187.2 1
57.0698 992299.4 140
67.0542 51805.8 7
69.0334 748025 105
71.049 7210.3 1
72.0443 137954.6 19
72.0807 27094.2 3
74.0963 38131.2 5
79.0541 30853 4
81.0698 246180.7 34
83.049 8478.6 1
83.0854 20419.1 2
86.06 68491 9
91.054 20996.3 2
93.0699 125712.9 17
95.0855 486464.9 68
96.0443 65639.7 9
97.0647 7440.8 1
97.1011 14300 2
98.06 145779.1 20
100.0756 10778.8 1
105.0698 52731.2 7
107.0854 163065.1 23
109.0648 14094.8 1
109.1012 77602.2 10
110.06 49314.5 6
111.1168 7940.9 1
112.0757 8215.1 1
117.0698 12284.2 1
119.0854 74116.8 10
121.0648 20318.9 2
121.1011 243926.5 34
122.0599 27481.5 3
123.0803 12272.9 1
123.1168 10539.1 1
124.0756 36626.1 5
126.0912 37703.8 5
129.0698 12644.7 1
131.0855 56217.3 7
133.1011 133050.4 18
135.0804 9397.6 1
135.1167 112675.5 15
136.0756 24377.9 3
138.0913 32664.9 4
140.1067 14582.8 2
143.0853 32751.2 4
145.101 105716.8 14
147.0804 19337.1 2
147.1167 141828.3 20
149.096 15413.5 2
149.1324 40850.4 5
150.0914 23043.1 3
152.1068 17134.1 2
155.0856 15496.7 2
157.101 30066.4 4
159.0804 12899.1 1
159.1167 56420.8 7
161.0959 46510.5 6
161.1323 58177.3 8
163.1117 24266.2 3
163.1479 19366.2 2
164.1069 24411.6 3
166.1225 16321.5 2
169.101 17330.9 2
171.1168 29032.4 4
173.0958 19229.7 2
173.1324 107351.3 15
175.1116 29682.5 4
175.148 350852.9 49
176.1069 19542.9 2
177.1636 110161.4 15
178.1226 33449.7 4
180.1379 16067.5 2
181.1007 17011 2
183.1169 32075.7 4
185.1324 112506.9 15
187.112 7495.8 1
187.148 129511.7 18
189.1637 266361.8 37
190.1229 10887.3 1
192.1379 14333.3 2
195.1164 25220.3 3
197.1325 43045.7 6
199.1118 15566.4 2
199.1478 21647.5 3
201.127 28235.6 3
201.1636 27392.9 3
203.143 59428.6 8
203.1793 29677.8 4
206.1898 8427.2 1
211.1478 30529.2 4
213.1272 15314.4 2
213.1635 60166.8 8
215.1428 76534.6 10
215.1794 52128.2 7
216.1382 9483.9 1
218.1538 13994.6 1
220.1694 148479.9 21
222.1851 10886.3 1
223.1484 10227.1 1
227.1433 9854.7 1
227.179 89078.5 12
229.1583 10247.2 1
229.1951 42830.9 6
232.1695 72016 10
237.1634 101199.7 14
239.143 7303.4 1
239.1793 63055.4 8
241.1578 9352.3 1
246.185 22275.3 3
247.148 11264.9 1
249.1959 98608.4 13
254.1901 41371.3 5
255.1742 180690.4 25
256.2059 29543 4
257.1898 43948.8 6
258.1845 16667.3 2
265.1583 30832.9 4
272.2009 92836.3 13
274.2163 98857.2 13
276.2319 13293.4 1
282.1853 34818.4 4
283.1691 46571.3 6
288.2315 20012.9 2
299.2105 19317.2 2
300.1959 36528.7 5
305.2585 4178324.2 591
317.2222 176344.6 24
331.2737 35078.1 4
355.2742 105686.8 14
357.2534 32478.5 4
373.2847 7059013 999
//
