ACCESSION: MSBNK-UFZ-WANA2812213166PH
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 70%; 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$NAME: 4-Androsten-11beta-ol-3,17-dione
CH$NAME: 11beta-Hydroxyandrostenedione
CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O3
CH$EXACT_MASS: 302.188194692
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
CH$LINK: CAS
382-44-5
CH$LINK: CHEBI
27967
CH$LINK: KEGG
C05284
CH$LINK: LIPIDMAPS
LMST02020066
CH$LINK: PUBCHEM
CID:94141
CH$LINK: INCHIKEY
WSCUHXPGYUMQEX-KCZNZURUSA-N
CH$LINK: CHEMSPIDER
84958
CH$LINK: COMPTOX
DTXSID8040931
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.156 min
MS$FOCUSED_ION: BASE_PEAK 303.1956
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0592-2900000000-fd70e5e8bdbaef55bfb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.39
55.0541 C4H7+ 1 55.0542 -3.06
67.0541 C5H7+ 1 67.0542 -1.45
69.0335 C4H5O+ 1 69.0335 -0.51
69.0698 C5H9+ 1 69.0699 -0.63
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 0.44
83.0492 C5H7O+ 1 83.0491 0.74
91.0543 C7H7+ 1 91.0542 1.02
93.07 C7H9+ 1 93.0699 1.15
95.0493 C6H7O+ 1 95.0491 1.6
95.0856 C7H11+ 1 95.0855 1.03
97.0649 C6H9O+ 1 97.0648 1.08
105.07 C8H9+ 1 105.0699 0.86
107.0493 C7H7O+ 1 107.0491 1.21
107.0856 C8H11+ 1 107.0855 0.77
109.0649 C7H9O+ 1 109.0648 0.76
109.1013 C8H13+ 1 109.1012 0.89
115.054 C9H7+ 1 115.0542 -1.86
117.07 C9H9+ 1 117.0699 1.37
119.0856 C9H11+ 1 119.0855 0.95
121.0649 C8H9O+ 1 121.0648 0.94
121.1013 C9H13+ 1 121.1012 0.87
123.0805 C8H11O+ 1 123.0804 0.61
128.0623 C10H8+ 1 128.0621 2.06
129.0699 C10H9+ 1 129.0699 0.27
130.078 C10H10+ 1 130.0777 2.26
131.0856 C10H11+ 1 131.0855 0.62
133.0649 C9H9O+ 1 133.0648 0.8
133.1013 C10H13+ 1 133.1012 0.73
135.0805 C9H11O+ 1 135.0804 0.57
135.117 C10H15+ 1 135.1168 0.96
137.0961 C9H13O+ 1 137.0961 -0.11
141.07 C11H9+ 1 141.0699 0.55
142.0778 C11H10+ 1 142.0777 0.86
143.0856 C11H11+ 1 143.0855 0.74
145.1013 C11H13+ 1 145.1012 0.72
147.0805 C10H11O+ 1 147.0804 0.67
147.1169 C11H15+ 1 147.1168 0.61
148.0882 C10H12O+ 1 148.0883 -0.68
149.0961 C10H13O+ 1 149.0961 -0.16
151.1116 C10H15O+ 1 151.1117 -0.88
154.0775 C12H10+ 1 154.0777 -1.26
155.0858 C12H11+ 1 155.0855 1.69
156.0934 C12H12+ 1 156.0934 0.21
157.1013 C12H13+ 1 157.1012 0.69
159.0806 C11H11O+ 1 159.0804 0.91
159.1169 C12H15+ 1 159.1168 0.38
161.0963 C11H13O+ 1 161.0961 1
161.1328 C12H17+ 1 161.1325 1.8
163.1119 C11H15O+ 1 163.1117 0.72
167.0856 C13H11+ 1 167.0855 0.29
168.0935 C13H12+ 1 168.0934 1.11
169.1013 C13H13+ 1 169.1012 1.02
171.0803 C12H11O+ 1 171.0804 -0.99
171.117 C13H15+ 1 171.1168 0.93
173.0963 C12H13O+ 1 173.0961 1.32
173.1327 C13H17+ 1 173.1325 1.27
174.104 C12H14O+ 1 174.1039 0.62
175.1118 C12H15O+ 1 175.1117 0.35
179.0857 C14H11+ 1 179.0855 0.88
181.1012 C14H13+ 1 181.1012 0.12
183.1171 C14H15+ 1 183.1168 1.3
185.0961 C13H13O+ 1 185.0961 -0.06
185.1326 C14H17+ 1 185.1325 0.72
187.1121 C13H15O+ 1 187.1117 1.67
189.1276 C13H17O+ 1 189.1274 1.01
193.101 C15H13+ 1 193.1012 -0.7
194.1092 C15H14+ 1 194.109 1.2
195.1169 C15H15+ 1 195.1168 0.57
197.0964 C14H13O+ 1 197.0961 1.39
197.1326 C15H17+ 1 197.1325 0.42
199.1117 C14H15O+ 1 199.1117 -0.14
199.1483 C15H19+ 1 199.1481 0.74
201.1276 C14H17O+ 1 201.1274 1.02
207.1172 C16H15+ 1 207.1168 1.94
209.1325 C16H17+ 1 209.1325 0.33
211.1119 C15H15O+ 1 211.1117 0.53
211.1483 C16H19+ 1 211.1481 0.71
212.1199 C15H16O+ 1 212.1196 1.69
213.1277 C15H17O+ 1 213.1274 1.61
215.1434 C15H19O+ 1 215.143 1.47
223.1486 C17H19+ 1 223.1481 2.32
225.1273 C16H17O+ 1 225.1274 -0.43
225.1633 C17H21+ 1 225.1638 -2.02
227.1429 C16H19O+ 1 227.143 -0.54
237.1275 C17H17O+ 1 237.1274 0.37
239.1428 C17H19O+ 1 239.143 -0.9
239.1784 C18H23+ 1 239.1794 -4.13
241.1591 C17H21O+ 1 241.1587 1.65
243.174 C17H23O+ 1 243.1743 -1.24
252.151 C18H20O+ 1 252.1509 0.52
267.1743 C19H23O+ 1 267.1743 -0.04
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
55.0177 5266 48
55.0541 4341.5 39
67.0541 10391.2 95
69.0335 3105.3 28
69.0698 5355.2 49
79.0543 24898.7 229
81.0699 25250.2 232
83.0492 20874.7 192
91.0543 24826.2 228
93.07 53624.1 493
95.0493 8314.8 76
95.0856 24950.9 229
97.0649 108460.5 999
105.07 70375.7 648
107.0493 6473.3 59
107.0856 43279.4 398
109.0649 50083.6 461
109.1013 11091.3 102
115.054 1864.2 17
117.07 21060.1 193
119.0856 46303.8 426
121.0649 98263.4 905
121.1013 22694.6 209
123.0805 81782 753
128.0623 3206.9 29
129.0699 11133.5 102
130.078 6637 61
131.0856 32673.5 300
133.0649 3874.9 35
133.1013 30246 278
135.0805 15667.1 144
135.117 10881.4 100
137.0961 2437.4 22
141.07 3376.7 31
142.0778 4039.8 37
143.0856 35469.6 326
145.1013 76596.1 705
147.0805 15881.6 146
147.1169 14380.3 132
148.0882 2043.1 18
149.0961 8314.5 76
151.1116 3711.6 34
154.0775 1420.9 13
155.0858 11011.8 101
156.0934 2749.9 25
157.1013 20652.8 190
159.0806 7913.7 72
159.1169 15975 147
161.0963 13691.6 126
161.1328 3082.6 28
163.1119 26015.7 239
167.0856 3929.1 36
168.0935 3983.6 36
169.1013 14595.1 134
171.0803 2198.9 20
171.117 14834.7 136
173.0963 6525.7 60
173.1327 4520.8 41
174.104 2880.9 26
175.1118 9642.8 88
179.0857 2188.5 20
181.1012 6625.1 61
183.1171 14785.7 136
185.0961 3096.5 28
185.1326 11566.4 106
187.1121 3990.3 36
189.1276 8050.6 74
193.101 2328.3 21
194.1092 2871.9 26
195.1169 4650.1 42
197.0964 6836.5 62
197.1326 7847.9 72
199.1117 4501.3 41
199.1483 5531.8 50
201.1276 3695.7 34
207.1172 4245.4 39
209.1325 7842.6 72
211.1119 3072.2 28
211.1483 1997.8 18
212.1199 1436.7 13
213.1277 3267.2 30
215.1434 2348.6 21
223.1486 2794.1 25
225.1273 1755.7 16
225.1633 3851.8 35
227.1429 4103.8 37
237.1275 5112.2 47
239.1428 2297.5 21
239.1784 1180.9 10
241.1591 3542 32
243.174 2354.6 21
252.151 8142.1 74
267.1743 3560.6 32
//
