ACCESSION: MSBNK-Athens_Univ-AU282905
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2829
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: 302.1881947
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.223 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 303.1953
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05di-0900000000-2ce9b87db391c622401e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.18
116.0598 C9H8+ 1 116.0621 -19.29
117.0693 C9H9+ 1 117.0699 -4.85
118.0745 C8[13]CH9+ 1 118.0738 5.89
119.085 C9H11+ 1 119.0855 -4.15
121.0638 C8H9O+ 1 121.0648 -7.84
121.1001 C9H13+ 1 121.1012 -8.69
122.0681 C7[13]CH9O+ 1 122.0687 -4.79
123.0796 C8H11O+ 1 123.0804 -6.65
124.0829 C7[13]CH11O+ 1 124.0843 -11.7
127.0526 C10H7+ 1 127.0542 -12.6
128.0608 C10H8+ 1 128.0621 -9.8
129.0685 C10H9+ 1 129.0699 -10.41
130.076 C10H10+ 1 130.0777 -13.21
131.049 C9H7O+ 1 131.0491 -1.02
131.0846 C10H11+ 1 131.0855 -6.81
132.0562 C9H8O+ 1 132.057 -6.11
132.0879 C9[13]CH11+ 1 132.0894 -11.22
133.0637 C9H9O+ 1 133.0648 -7.96
133.1006 C10H13+ 1 133.1012 -4.18
134.0716 C9H10O+ 1 134.0726 -7.22
134.1027 C9[13]CH13+ 1 134.1051 -18.08
135.0798 C9H11O+ 1 135.0804 -4.55
135.1148 C10H15+ 1 135.1168 -14.9
141.0686 C11H9+ 1 141.0699 -8.76
142.0764 C11H10+ 1 142.0777 -8.9
143.084 C11H11+ 1 143.0855 -10.62
144.0556 C10H8O+ 1 144.057 -9.4
144.0906 C11H12+ 1 144.0934 -19.08
145.063 C10H9O+ 1 145.0648 -12.12
145.1001 C11H13+ 1 145.1012 -7.59
146.0707 C10H10O+ 1 146.0726 -12.87
146.1053 C10[13]CH13+ 1 146.1051 1.27
147.0791 C10H11O+ 1 147.0804 -9.26
147.1155 C11H15+ 1 147.1168 -9.02
148.0871 C10H12O+ 1 148.0883 -8.14
149.0942 C10H13O+ 1 149.0961 -12.91
152.0602 C12H8+ 1 152.0621 -12.18
153.0685 C12H9+ 1 153.0699 -8.97
154.076 C12H10+ 1 154.0777 -11.18
155.0835 C12H11+ 1 155.0855 -13.13
156.0912 C12H12+ 1 156.0934 -14.06
157.0625 C11H9O+ 1 157.0648 -14.28
157.0998 C12H13+ 1 157.1012 -8.64
158.0719 C11H10O+ 1 158.0726 -4.65
158.1062 C11[13]CH13+ 1 158.1051 7.21
159.0794 C11H11O+ 1 159.0804 -6.38
159.1154 C12H15+ 1 159.1168 -9.1
160.088 C11H12O+ 1 160.0883 -1.39
160.118 C11[13]CH15+ 1 160.1207 -17.08
161.0943 C11H13O+ 1 161.0961 -11.31
161.1293 C12H17+ 1 161.1325 -20.01
162.101 C11H14O+ 1 162.1039 -18.14
163.1104 C11H15O+ 1 163.1117 -8.33
164.1128 C10[13]CH15O+ 1 164.1156 -17.42
165.0685 C13H9+ 1 165.0699 -8.44
166.0759 C13H10+ 1 166.0777 -10.55
167.0842 C13H11+ 1 167.0855 -7.98
168.092 C13H12+ 1 168.0934 -8.3
169.0646 C12H9O+ 1 169.0648 -0.89
169.0996 C13H13+ 1 169.1012 -9.6
170.1061 C12[13]CH13+ 1 170.1051 6.06
171.079 C12H11O+ 1 171.0804 -8.47
171.1152 C13H15+ 1 171.1168 -9.57
172.0864 C12H12O+ 1 172.0883 -10.69
173.0941 C12H13O+ 1 173.0961 -11.23
173.1329 C13H17+ 1 173.1325 2.43
174.1019 C12H14O+ 1 174.1039 -11.53
175.1092 C12H15O+ 1 175.1117 -14.35
176.116 C12H16O+ 1 176.1196 -20.32
178.0765 C14H10+ 1 178.0777 -6.93
179.0844 C14H11+ 1 179.0855 -6.11
181.0622 C13H9O+ 1 181.0648 -14.32
181.0997 C14H13+ 1 181.1012 -8.38
182.0711 C13H10O+ 1 182.0726 -8.26
182.1072 C14H14+ 1 182.109 -9.95
183.0794 C13H11O+ 1 183.0804 -5.63
183.1152 C14H15+ 1 183.1168 -9.11
184.0875 C13H12O+ 1 184.0883 -4.04
184.1215 C13[13]CH15+ 1 184.1207 4.07
185.0951 C13H13O+ 1 185.0961 -5.38
185.1306 C14H17+ 1 185.1325 -9.94
187.1104 C13H15O+ 1 187.1117 -6.95
187.1454 C14H19+ 1 187.1481 -14.84
188.1151 C13H16O+ 1 188.1196 -23.88
189.1262 C13H17O+ 1 189.1274 -6.34
191.0834 C15H11+ 1 191.0855 -11.37
192.0931 C15H12+ 1 192.0934 -1.09
193.1004 C15H13+ 1 193.1012 -4.17
194.1085 C15H14+ 1 194.109 -2.34
195.0805 C14H11O+ 1 195.0804 0.53
195.1167 C15H15+ 1 195.1168 -0.48
196.0861 C14H12O+ 1 196.0883 -10.97
196.1203 C15H16+ 1 196.1247 -22.21
197.0958 C14H13O+ 1 197.0961 -1.28
197.1314 C15H17+ 1 197.1325 -5.67
198.103 C14H14O+ 1 198.1039 -4.63
199.1106 C14H15O+ 1 199.1117 -5.65
199.1486 C15H19+ 1 199.1481 2.38
200.1168 C14H16O+ 1 200.1196 -13.82
201.1239 C14H17O+ 1 201.1274 -17.17
202.1336 C14H18O+ 1 202.1352 -8.15
204.0917 C16H12+ 1 204.0934 -8.02
205.1009 C16H13+ 1 205.1012 -1.25
207.1182 C16H15+ 1 207.1168 6.78
208.1225 C16H16+ 1 208.1247 -10.45
209.0953 C15H13O+ 1 209.0961 -3.85
209.1312 C16H17+ 1 209.1325 -6.2
210.1012 C15H14O+ 1 210.1039 -12.73
210.1379 C16H18+ 1 210.1403 -11.64
211.1099 C15H15O+ 1 211.1117 -8.65
212.1188 C15H16O+ 1 212.1196 -3.71
213.1254 C15H17O+ 1 213.1274 -9.54
214.1319 C15H18O+ 1 214.1352 -15.72
215.1403 C15H19O+ 1 215.143 -12.65
219.1144 C17H15+ 1 219.1168 -11.27
223.1458 C17H19+ 1 223.1481 -10.58
224.1209 C16H16O+ 1 224.1196 6.12
225.1644 C17H21+ 1 225.1638 2.63
226.1324 C16H18O+ 1 226.1352 -12.52
227.1418 C16H19O+ 1 227.143 -5.29
228.1495 C16H20O+ 1 228.1509 -5.77
237.127 C17H17O+ 1 237.1274 -1.64
241.159 C17H21O+ 1 241.1587 1.12
243.1357 C16H19O2+ 1 243.138 -9.4
251.1419 C18H19O+ 1 251.143 -4.38
252.1525 C18H20O+ 1 252.1509 6.44
253.1552 C18H21O+ 1 253.1587 -13.97
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
115.0535 4032 442
116.0598 1280 140
117.0693 3976 436
118.0745 412 45
119.085 3892 426
121.0638 9108 999
121.1001 588 64
122.0681 1000 109
123.0796 5020 550
124.0829 600 65
127.0526 552 60
128.0608 8640 947
129.0685 7672 841
130.076 3960 434
131.049 484 53
131.0846 6012 659
132.0562 840 92
132.0879 884 96
133.0637 1784 195
133.1006 3244 355
134.0716 536 58
134.1027 472 51
135.0798 2480 272
135.1148 556 60
141.0686 4408 483
142.0764 3940 432
143.084 7596 833
144.0556 552 60
144.0906 1964 215
145.063 1928 211
145.1001 7920 868
146.0707 1236 135
146.1053 1152 126
147.0791 3204 351
147.1155 1588 174
148.0871 2160 236
149.0942 916 100
152.0602 764 83
153.0685 2364 259
154.076 2456 269
155.0835 5024 551
156.0912 2936 322
157.0625 740 81
157.0998 4744 520
158.0719 712 78
158.1062 888 97
159.0794 2264 248
159.1154 2780 304
160.088 584 64
160.118 524 57
161.0943 2308 253
161.1293 380 41
162.101 784 85
163.1104 2988 327
164.1128 304 33
165.0685 2368 259
166.0759 1336 146
167.0842 3104 340
168.092 3000 329
169.0646 512 56
169.0996 5080 557
170.1061 1100 120
171.079 1108 121
171.1152 1516 166
172.0864 464 50
173.0941 1516 166
173.1329 552 60
174.1019 2036 223
175.1092 1144 125
176.116 328 35
178.0765 988 108
179.0844 2312 253
181.0622 300 32
181.0997 2412 264
182.0711 444 48
182.1072 1376 150
183.0794 664 72
183.1152 2176 238
184.0875 580 63
184.1215 492 53
185.0951 1052 115
185.1306 1332 146
187.1104 824 90
187.1454 384 42
188.1151 412 45
189.1262 664 72
191.0834 896 98
192.0931 928 101
193.1004 1348 147
194.1085 1208 132
195.0805 368 40
195.1167 1324 145
196.0861 468 51
196.1203 436 47
197.0958 1312 143
197.1314 1084 118
198.103 372 40
199.1106 960 105
199.1486 712 78
200.1168 548 60
201.1239 740 81
202.1336 460 50
204.0917 428 46
205.1009 588 64
207.1182 552 60
208.1225 516 56
209.0953 452 49
209.1312 940 103
210.1012 332 36
210.1379 556 60
211.1099 964 105
212.1188 492 53
213.1254 1184 129
214.1319 556 60
215.1403 636 69
219.1144 672 73
223.1458 412 45
224.1209 352 38
225.1644 356 39
226.1324 320 35
227.1418 808 88
228.1495 528 57
237.127 1900 208
241.159 356 39
243.1357 424 46
251.1419 400 43
252.1525 600 65
253.1552 364 39
//
