ACCESSION: MSBNK-UFZ-WANA050925AF82PH
RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 372.277678392
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.836 min
MS$FOCUSED_ION: BASE_PEAK 373.2855
MS$FOCUSED_ION: PRECURSOR_M/Z 373.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40029556
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0aor-9600000000-0873b7b8cf487626cb1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -4.57
56.0492 C3H6N+ 1 56.0495 -4.95
57.0696 C4H9+ 1 57.0699 -4.94
67.054 C5H7+ 1 67.0542 -3.04
69.0333 C4H5O+ 1 69.0335 -2.83
70.0649 C4H8N+ 1 70.0651 -3.15
72.0442 C3H6NO+ 1 72.0444 -2.43
72.0807 C4H10N+ 1 72.0808 -1.6
77.0384 C6H5+ 1 77.0386 -2.19
79.0541 C6H7+ 1 79.0542 -1.32
81.0698 C6H9+ 1 81.0699 -1.35
82.065 C5H8N+ 1 82.0651 -1.66
83.0854 C6H11+ 1 83.0855 -0.93
86.06 C4H8NO+ 1 86.06 -0.93
91.0542 C7H7+ 1 91.0542 -0.57
93.0698 C7H9+ 1 93.0699 -0.66
94.0733 C2H10N2O2+ 1 94.0737 -4.53
95.0855 C7H11+ 1 95.0855 -0.74
96.0443 C5H6NO+ 1 96.0444 -0.94
96.0807 C6H10N+ 1 96.0808 -0.64
97.1011 C7H13+ 1 97.1012 -0.51
98.06 C5H8NO+ 1 98.06 -0.78
105.0698 C8H9+ 1 105.0699 -0.66
106.0648 C7H8N+ 1 106.0651 -3.36
107.0855 C8H11+ 1 107.0855 -0.65
108.0808 C7H10N+ 1 108.0808 0.08
109.0523 C6H7NO+ 1 109.0522 0.36
109.0649 C7H9O+ 1 109.0648 0.83
109.1011 C8H13+ 1 109.1012 -0.58
110.0599 C6H8NO+ 1 110.06 -1.02
110.0963 C7H12N+ 1 110.0964 -0.89
117.0698 C9H9+ 1 117.0699 -0.52
119.0854 C9H11+ 1 119.0855 -0.65
120.0806 C8H10N+ 1 120.0808 -1.32
120.0889 C4H12N2O2+ 1 120.0893 -3.42
121.0648 C8H9O+ 1 121.0648 -0.25
121.1011 C9H13+ 1 121.1012 -0.7
122.06 C7H8NO+ 1 122.06 -0.04
122.0963 C8H12N+ 1 122.0964 -1.36
123.0678 C7H9NO+ 1 123.0679 -0.79
124.0756 C7H10NO+ 1 124.0757 -0.91
126.0913 C7H12NO+ 1 126.0913 0.08
128.0618 C10H8+ 1 128.0621 -1.87
129.0698 C10H9+ 1 129.0699 -0.44
130.0778 C10H10+ 1 130.0777 0.74
131.0854 C10H11+ 1 131.0855 -0.78
132.0889 C5H12N2O2+ 1 132.0893 -3.35
133.1011 C10H13+ 1 133.1012 -0.53
134.1046 C5H14N2O2+ 1 134.105 -3.06
135.0806 C9H11O+ 1 135.0804 1.13
135.1167 C10H15+ 1 135.1168 -0.85
136.0754 C8H10NO+ 1 136.0757 -2.22
138.0913 C8H12NO+ 1 138.0913 0.01
140.1067 C8H14NO+ 1 140.107 -1.96
141.0702 C11H9+ 1 141.0699 2.6
143.0854 C11H11+ 1 143.0855 -1.07
145.1011 C11H13+ 1 145.1012 -0.64
146.1049 C6H14N2O2+ 1 146.105 -0.47
147.0804 C10H11O+ 1 147.0804 -0.16
147.1167 C11H15+ 1 147.1168 -0.53
148.1203 C6H16N2O2+ 1 148.1206 -2.11
149.1325 C11H17+ 1 149.1325 0.39
150.0911 C9H12NO+ 1 150.0913 -1.78
155.0853 C12H11+ 1 155.0855 -1.16
157.1012 C12H13+ 1 157.1012 -0.09
159.08 C11H11O+ 1 159.0804 -3.02
159.1168 C12H15+ 1 159.1168 -0.48
161.0959 C11H13O+ 1 161.0961 -1.27
161.1324 C12H17+ 1 161.1325 -0.38
164.1076 C10H14NO+ 1 164.107 3.43
167.0856 C13H11+ 1 167.0855 0.38
169.1013 C13H13+ 1 169.1012 0.84
171.1168 C13H15+ 1 171.1168 -0.23
173.096 C12H13O+ 1 173.0961 -0.44
173.1326 C13H17+ 1 173.1325 0.57
174.1357 C8H18N2O2+ 1 174.1363 -3.32
175.1112 C12H15O+ 1 175.1117 -3.22
175.148 C13H19+ 1 175.1481 -0.92
181.1012 C14H13+ 1 181.1012 0.04
183.1168 C14H15+ 1 183.1168 -0.03
185.1327 C14H17+ 1 185.1325 1.05
187.1481 C14H19+ 1 187.1481 -0.34
189.1637 C14H21+ 1 189.1638 -0.65
195.1164 C15H15+ 1 195.1168 -2.25
197.1323 C15H17+ 1 197.1325 -0.89
199.1114 C14H15O+ 1 199.1117 -1.9
211.149 C16H19+ 1 211.1481 3.96
213.1641 C16H21+ 1 213.1638 1.72
215.1427 C15H19O+ 1 215.143 -1.65
240.1742 C17H22N+ 1 240.1747 -1.81
249.1955 C15H25N2O+ 1 249.1961 -2.58
299.2116 C19H27N2O+ 1 299.2118 -0.5
301.1909 C18H25N2O2+ 1 301.1911 -0.46
305.2587 C19H33N2O+ 1 305.2587 -0.17
357.2537 C22H33N2O2+ 1 357.2537 0.19
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
55.0176 9314.8 19
56.0492 7149.8 14
57.0696 488881.1 999
67.054 77536.7 158
69.0333 353884.1 723
70.0649 19494.3 39
72.0442 60536 123
72.0807 6941.6 14
77.0384 5645.1 11
79.0541 87464.9 178
81.0698 155315.3 317
82.065 7274 14
83.0854 14729.8 30
86.06 22759 46
91.0542 89550.5 182
93.0698 183539.8 375
94.0733 7987.5 16
95.0855 343529.5 701
96.0443 40839.2 83
96.0807 13724.7 28
97.1011 3659 7
98.06 38751.8 79
105.0698 136802.8 279
106.0648 3683.2 7
107.0855 110054.4 224
108.0808 13006.6 26
109.0523 18760.5 38
109.0649 3240 6
109.1011 34957.3 71
110.0599 41315.7 84
110.0963 8423.2 17
117.0698 26947.5 55
119.0854 112404.3 229
120.0806 5472.5 11
120.0889 9850.9 20
121.0648 13669.7 27
121.1011 40553.1 82
122.06 36214.2 74
122.0963 5526 11
123.0678 6649.2 13
124.0756 23227.8 47
126.0913 9849.3 20
128.0618 4463.7 9
129.0698 18322.1 37
130.0778 4498.4 9
131.0854 69814.2 142
132.0889 6037.6 12
133.1011 82197.8 167
134.1046 3918.8 8
135.0806 4602 9
135.1167 15711.1 32
136.0754 5754.3 11
138.0913 11681.5 23
140.1067 4361.5 8
141.0702 2954 6
143.0854 34950.3 71
145.1011 74799.6 152
146.1049 8012.5 16
147.0804 7179.4 14
147.1167 61341.1 125
148.1203 5658.6 11
149.1325 6635.6 13
150.0911 4476.1 9
155.0853 18749.7 38
157.1012 26179.7 53
159.08 3004 6
159.1168 33371.1 68
161.0959 8960.2 18
161.1324 17778.8 36
164.1076 3003.4 6
167.0856 3907.5 7
169.1013 13086.4 26
171.1168 16174.4 33
173.096 5712.7 11
173.1326 19583.6 40
174.1357 2715.8 5
175.1112 5336 10
175.148 22217.9 45
181.1012 6794.1 13
183.1168 6749.3 13
185.1327 20738.2 42
187.1481 39823.8 81
189.1637 6024.7 12
195.1164 6160.1 12
197.1323 8823 18
199.1114 2518.1 5
211.149 3041.3 6
213.1641 4802.1 9
215.1427 6976.8 14
240.1742 5343.5 10
249.1955 3837.5 7
299.2116 9866.5 20
301.1909 7054 14
305.2587 10517.7 21
357.2537 9840.9 20
//
