ACCESSION: MSBNK-Athens_Univ-AU282903
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.206 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$FOCUSED_ION: BASE_PEAK 303.195
MS$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: splash10-00dj-0940000000-e16e2e7ca9b71d5853ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.47
116.0593 C9H8+ 1 116.0621 -23.3
117.069 C9H9+ 1 117.0699 -7.21
119.0846 C9H11+ 1 119.0855 -7.56
120.088 C8[13]CH11+ 1 120.0894 -12.15
121.0639 C8H9O+ 1 121.0648 -7.36
121.1004 C9H13+ 1 121.1012 -6.17
122.0667 C7[13]CH9O+ 1 122.0687 -16.52
123.0794 C8H11O+ 1 123.0804 -8.24
124.0832 C7[13]CH11O+ 1 124.0843 -9.22
128.0612 C10H8+ 1 128.0621 -6.46
129.0688 C10H9+ 1 129.0699 -8.18
130.0762 C10H10+ 1 130.0777 -11.68
131.0846 C10H11+ 1 131.0855 -7.2
132.0876 C9[13]CH11+ 1 132.0894 -13.79
133.0635 C9H9O+ 1 133.0648 -9.79
133.1004 C10H13+ 1 133.1012 -6.01
134.1039 C9[13]CH13+ 1 134.1051 -8.54
135.0792 C9H11O+ 1 135.0804 -9.11
135.1158 C10H15+ 1 135.1168 -7.26
136.0835 C8[13]CH11O+ 1 136.0843 -6.37
136.1217 C9[13]CH15+ 1 136.1207 7.43
137.0956 C9H13O+ 1 137.0961 -3.25
141.068 C11H9+ 1 141.0699 -13.57
142.0763 C11H10+ 1 142.0777 -9.98
143.0843 C11H11+ 1 143.0855 -8.46
144.0891 C10[13]CH11+ 1 144.0894 -2.46
145.1001 C11H13+ 1 145.1012 -7.31
146.0729 C10H10O+ 1 146.0726 2.13
146.1036 C10[13]CH13+ 1 146.1051 -9.96
147.0792 C10H11O+ 1 147.0804 -8.61
147.1153 C11H15+ 1 147.1168 -10.64
148.0852 C9[13]CH11O+ 1 148.0843 5.95
148.119 C10[13]CH15+ 1 148.1207 -11.96
149.0948 C10H13O+ 1 149.0961 -8.76
149.1316 C11H17+ 1 149.1325 -5.77
150.1004 C10H14O+ 1 150.1039 -23.46
151.1107 C10H15O+ 1 151.1117 -6.78
153.0669 C12H9+ 1 153.0699 -19.35
154.0758 C12H10+ 1 154.0777 -12.32
155.0843 C12H11+ 1 155.0855 -8
156.0913 C12H12+ 1 156.0934 -12.95
157.0626 C11H9O+ 1 157.0648 -13.64
157.0994 C12H13+ 1 157.1012 -11.12
158.1047 C11[13]CH13+ 1 158.1051 -2.54
159.0797 C11H11O+ 1 159.0804 -4.87
159.1154 C12H15+ 1 159.1168 -9.06
160.0853 C10[13]CH11O+ 1 160.0843 6.11
160.118 C11[13]CH15+ 1 160.1207 -17.04
161.095 C11H13O+ 1 161.0961 -6.58
161.1321 C12H17+ 1 161.1325 -2.18
162.1 C10[13]CH13O+ 1 162.1 -0.25
163.1108 C11H15O+ 1 163.1117 -5.99
164.1142 C10[13]CH15O+ 1 164.1156 -9.04
165.0677 C13H9+ 1 165.0699 -13.02
165.1276 C11H17O+ 1 165.1274 1.48
167.0846 C13H11+ 1 167.0855 -5.41
168.0914 C13H12+ 1 168.0934 -11.73
169.1001 C13H13+ 1 169.1012 -6.2
170.1054 C12[13]CH13+ 1 170.1051 2.04
171.0792 C12H11O+ 1 171.0804 -7.16
171.1157 C13H15+ 1 171.1168 -6.75
172.1201 C12[13]CH15+ 1 172.1207 -3.42
173.0949 C12H13O+ 1 173.0961 -6.99
173.1301 C13H17+ 1 173.1325 -13.45
174.1001 C11[13]CH13O+ 1 174.1 0.55
175.1104 C12H15O+ 1 175.1117 -7.8
176.1145 C11[13]CH15O+ 1 176.1156 -6.44
177.09 C11H13O2+ 1 177.091 -5.77
177.1265 C12H17O+ 1 177.1274 -4.82
179.086 C14H11+ 1 179.0855 2.56
179.1066 C11H15O2+ 1 179.1067 -0.35
180.0922 C14H12+ 1 180.0934 -6.3
181.1006 C14H13+ 1 181.1012 -3.31
182.1053 C14H14+ 1 182.109 -20.22
183.0781 C13H11O+ 1 183.0804 -13.02
183.1155 C14H15+ 1 183.1168 -7.47
184.0847 C13H12O+ 1 184.0883 -19.6
184.1211 C13[13]CH15+ 1 184.1207 2.19
185.0955 C13H13O+ 1 185.0961 -3.03
185.1314 C14H17+ 1 185.1325 -5.6
186.0994 C12[13]CH13O+ 1 186.1 -3.42
186.1352 C13[13]CH17+ 1 186.1364 -6.48
187.1115 C13H15O+ 1 187.1117 -1.52
187.1472 C14H19+ 1 187.1481 -4.75
188.1158 C12[13]CH15O+ 1 188.1156 1
188.1519 C14H20+ 1 188.156 -21.52
189.1266 C13H17O+ 1 189.1274 -4.2
190.1292 C12[13]CH17O+ 1 190.1313 -11
191.1048 C12H15O2+ 1 191.1067 -9.52
192.095 C15H12+ 1 192.0934 8.47
193.0989 C15H13+ 1 193.1012 -11.87
194.1071 C15H14+ 1 194.109 -9.8
195.1156 C15H15+ 1 195.1168 -6.27
196.1226 C15H16+ 1 196.1247 -10.57
197.0953 C14H13O+ 1 197.0961 -4.05
197.1315 C15H17+ 1 197.1325 -4.99
198.1003 C13[13]CH13O+ 1 198.1 1.76
198.1334 C14[13]CH17+ 1 198.1364 -14.9
199.1105 C14H15O+ 1 199.1117 -6.31
199.1465 C15H19+ 1 199.1481 -8.03
200.1153 C13[13]CH15O+ 1 200.1156 -1.58
200.1502 C14[13]CH19+ 1 200.152 -8.91
201.0921 C13H13O2+ 1 201.091 5.26
201.127 C14H17O+ 1 201.1274 -2.02
201.1635 C15H21+ 1 201.1638 -1.34
202.1301 C13[13]CH17O+ 1 202.1313 -5.83
202.1709 C14[13]CH21+ 1 202.1677 15.8
203.1078 C13H15O2+ 1 203.1067 5.68
203.1434 C14H19O+ 1 203.143 1.63
204.1465 C13[13]CH19O+ 1 204.1469 -2.19
205.1211 C13H17O2+ 1 205.1223 -5.65
206.1106 C16H14+ 1 206.109 7.81
207.116 C16H15+ 1 207.1168 -4.04
208.1203 C15[13]CH15+ 1 208.1207 -2.29
209.1307 C16H17+ 1 209.1325 -8.34
210.1039 C15H14O+ 1 210.1039 -0.13
210.1361 C15[13]CH17+ 1 210.1364 -1.22
211.1108 C15H15O+ 1 211.1117 -4.53
211.1465 C16H19+ 1 211.1481 -7.8
212.1172 C15H16O+ 1 212.1196 -11.13
213.1257 C15H17O+ 1 213.1274 -7.91
213.1626 C16H21+ 1 213.1638 -5.47
214.1317 C15H18O+ 1 214.1352 -16.23
215.1425 C15H19O+ 1 215.143 -2.32
215.1773 C16H23+ 1 215.1794 -9.81
216.1447 C14[13]CH19O+ 1 216.1469 -10.58
216.1803 C15[13]CH23+ 1 216.1833 -14.21
217.1225 C14H17O2+ 1 217.1223 0.82
217.1595 C15H21O+ 1 217.1587 3.9
220.1231 C17H16+ 1 220.1247 -7.06
221.1322 C17H17+ 1 221.1325 -1.42
222.1414 C16[13]CH17+ 1 222.1364 22.43
223.1474 C17H19+ 1 223.1481 -3.38
224.1155 C16H16O+ 1 224.1196 -18.11
224.1506 C16[13]CH19+ 1 224.152 -6.42
225.1267 C16H17O+ 1 225.1274 -3.03
225.1631 C17H21+ 1 225.1638 -3.06
226.1297 C15[13]CH17O+ 1 226.1313 -7.26
226.1663 C17H22+ 1 226.1716 -23.32
227.1424 C16H19O+ 1 227.143 -3
228.1463 C15[13]CH19O+ 1 228.1469 -2.78
229.1227 C15H17O2+ 1 229.1223 1.65
229.1572 C16H21O+ 1 229.1587 -6.32
234.1389 C18H18+ 1 234.1403 -6.07
237.1235 C17H17O+ 1 237.1274 -16.54
238.1296 C17H18O+ 1 238.1352 -23.71
239.142 C17H19O+ 1 239.143 -4.38
239.1783 C18H23+ 1 239.1794 -4.82
240.1452 C16[13]CH19O+ 1 240.1469 -7.1
240.1817 C17[13]CH23+ 1 240.1833 -6.8
241.1587 C17H21O+ 1 241.1587 0.2
242.162 C16[13]CH21O+ 1 242.1626 -2.66
243.1335 C16H19O2+ 1 243.138 -18.18
243.1734 C17H23O+ 1 243.1743 -3.97
244.1761 C16[13]CH23O+ 1 244.1782 -8.94
245.1535 C16H21O2+ 1 245.1536 -0.46
249.1629 C19H21+ 1 249.1638 -3.67
250.1666 C18[13]CH21+ 1 250.1677 -4.14
252.1501 C18H20O+ 1 252.1509 -3.05
253.1534 C17[13]CH20O+ 1 253.1548 -5.49
255.1768 C18H23O+ 1 255.1743 9.62
257.1529 C17H21O2+ 1 257.1536 -2.86
257.1902 C18H25O+ 1 257.19 0.62
258.1605 C17H22O2+ 1 258.1614 -3.68
258.1956 C17[13]CH25O+ 1 258.1939 6.5
259.169 C17H23O2+ 1 259.1693 -1.05
260.1713 C16[13]CH23O2+ 1 260.1732 -7.13
267.1731 C19H23O+ 1 267.1743 -4.75
268.1767 C18[13]CH23O+ 1 268.1782 -5.61
269.1792 C17[13]C2H23O+ 1 269.1816 -8.88
270.1589 C18H22O2+ 1 270.1614 -9.37
285.1842 C19H25O2+ 1 285.1849 -2.37
286.1874 C18[13]CH25O2+ 1 286.1888 -4.94
287.1868 C17[13]C2H25O2+ 1 287.1922 -18.65
287.1972 C17[13]C2H25O2+ 1 287.1922 17.38
303.195 C19H27O3+ 1 303.1955 -1.44
304.1985 C18[13]CH27O3+ 1 304.1994 -2.79
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
115.0545 1276 40
116.0593 376 11
117.069 2980 94
119.0846 5084 161
120.088 548 17
121.0639 22864 724
121.1004 2808 88
122.0667 2080 65
123.0794 19804 627
124.0832 1508 47
128.0612 1616 51
129.0688 4064 128
130.0762 1124 35
131.0846 9124 289
132.0876 1208 38
133.0635 1260 39
133.1004 9676 306
134.1039 1352 42
135.0792 6884 218
135.1158 3596 113
136.0835 964 30
136.1217 564 17
137.0956 2412 76
141.068 1556 49
142.0763 1408 44
143.0843 13056 413
144.0891 1776 56
145.1001 31524 999
146.0729 404 12
146.1036 3792 120
147.0792 7424 235
147.1153 5636 178
148.0852 1332 42
148.119 880 27
149.0948 4768 151
149.1316 352 11
150.1004 964 30
151.1107 3420 108
153.0669 332 10
154.0758 376 11
155.0843 3840 121
156.0913 1136 36
157.0626 572 18
157.0994 8332 264
158.1047 1524 48
159.0797 4184 132
159.1154 8348 264
160.0853 644 20
160.118 1364 43
161.095 7980 252
161.1321 1828 57
162.1 1344 42
163.1108 15920 504
164.1142 3044 96
165.0677 728 23
165.1276 424 13
167.0846 2016 63
168.0914 772 24
169.1001 6208 196
170.1054 1260 39
171.0792 1492 47
171.1157 9880 313
172.1201 1364 43
173.0949 6008 190
173.1301 2464 78
174.1001 1164 36
175.1104 11568 366
176.1145 1812 57
177.09 488 15
177.1265 1372 43
179.086 1176 37
179.1066 552 17
180.0922 476 15
181.1006 2312 73
182.1053 812 25
183.0781 504 15
183.1155 8948 283
184.0847 304 9
184.1211 1684 53
185.0955 1996 63
185.1314 8692 275
186.0994 508 16
186.1352 1280 40
187.1115 3332 105
187.1472 740 23
188.1158 664 21
188.1519 344 10
189.1266 8444 267
190.1292 1324 41
191.1048 652 20
192.095 456 14
193.0989 1396 44
194.1071 900 28
195.1156 2712 85
196.1226 688 21
197.0953 5528 175
197.1315 5248 166
198.1003 1164 36
198.1334 940 29
199.1105 3636 115
199.1465 4848 153
200.1153 832 26
200.1502 1056 33
201.0921 300 9
201.127 3784 119
201.1635 1256 39
202.1301 996 31
202.1709 312 9
203.1078 304 9
203.1434 1948 61
204.1465 488 15
205.1211 456 14
206.1106 548 17
207.116 2808 88
208.1203 804 25
209.1307 8868 281
210.1039 408 12
210.1361 1720 54
211.1108 2772 87
211.1465 2344 74
212.1172 1088 34
213.1257 2640 83
213.1626 1140 36
214.1317 716 22
215.1425 2432 77
215.1773 1084 34
216.1447 364 11
216.1803 304 9
217.1225 432 13
217.1595 768 24
220.1231 648 20
221.1322 1512 47
222.1414 336 10
223.1474 4244 134
224.1155 316 10
224.1506 1308 41
225.1267 5012 158
225.1631 6248 198
226.1297 992 31
226.1663 1928 61
227.1424 9540 302
228.1463 1936 61
229.1227 452 14
229.1572 1108 35
234.1389 792 25
237.1235 704 22
238.1296 460 14
239.142 7000 221
239.1783 3752 118
240.1452 1680 53
240.1817 1052 33
241.1587 6976 221
242.162 1496 47
243.1335 432 13
243.1734 7096 224
244.1761 1508 47
245.1535 1156 36
249.1629 5544 175
250.1666 1400 44
252.1501 5236 165
253.1534 1128 35
255.1768 360 11
257.1529 1632 51
257.1902 1388 43
258.1605 864 27
258.1956 492 15
259.169 2888 91
260.1713 380 12
267.1731 24292 769
268.1767 5572 176
269.1792 580 18
270.1589 1488 47
285.1842 15076 477
286.1874 4252 134
287.1868 472 14
287.1972 412 13
303.195 6636 210
304.1985 1684 53
//
