ACCESSION: MSBNK-Athens_Univ-AU282906
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.5 eV
AC$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 8.193 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$FOCUSED_ION: BASE_PEAK 303.1954
MS$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: splash10-0v4r-0962000000-10fa9aec3f9961d2818d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0174 C3H3O+ 1 55.0178 -7.32
55.0537 C4H7+ 1 55.0542 -10.31
67.0535 C5H7+ 1 67.0542 -10.64
69.0332 C4H5O+ 1 69.0335 -4.5
69.0691 C5H9+ 1 69.0699 -11.92
71.0483 C4H7O+ 1 71.0491 -12.35
79.0539 C6H7+ 1 79.0542 -4.22
81.0695 C6H9+ 1 81.0699 -4.29
83.0493 C5H7O+ 1 83.0491 2.49
91.0542 C7H7+ 1 91.0542 -0.56
93.0698 C7H9+ 1 93.0699 -0.94
95.0485 C6H7O+ 1 95.0491 -7.13
95.0857 C7H11+ 1 95.0855 2.33
97.0648 C6H9O+ 1 97.0648 0.34
98.0686 C5[13]CH9O+ 1 98.0687 -0.86
99.0447 C5H7O2+ 1 99.0441 6.29
105.0714 C8H9+ 1 105.0699 14.34
107.0488 C7H7O+ 1 107.0491 -3.1
107.086 C8H11+ 1 107.0855 4.35
109.0657 C7H9O+ 1 109.0648 8.75
109.1011 C8H13+ 1 109.1012 -1.08
111.0831 C7H11O+ 1 111.0804 23.96
115.0544 C9H7+ 1 115.0542 1.09
117.0691 C9H9+ 1 117.0699 -6.4
119.085 C9H11+ 1 119.0855 -4.68
120.0887 C8[13]CH11+ 1 120.0894 -6.16
121.0644 C8H9O+ 1 121.0648 -3.1
121.1005 C9H13+ 1 121.1012 -5.51
122.0674 C7[13]CH9O+ 1 122.0687 -10.67
122.103 C8[13]CH13+ 1 122.1051 -17.1
123.0798 C8H11O+ 1 123.0804 -5.07
124.0829 C7[13]CH11O+ 1 124.0843 -11.6
128.0618 C10H8+ 1 128.0621 -1.93
129.0683 C10H9+ 1 129.0699 -12.53
130.0759 C10H10+ 1 130.0777 -13.77
131.0848 C10H11+ 1 131.0855 -5.59
132.0888 C9[13]CH11+ 1 132.0894 -4.62
133.0648 C9H9O+ 1 133.0648 0.18
133.1005 C10H13+ 1 133.1012 -5.34
134.1041 C9[13]CH13+ 1 134.1051 -7.49
135.0798 C9H11O+ 1 135.0804 -4.46
135.1156 C10H15+ 1 135.1168 -9.44
136.0836 C8[13]CH11O+ 1 136.0843 -5.25
136.12 C9[13]CH15+ 1 136.1207 -5.07
137.0954 C9H13O+ 1 137.0961 -5.14
141.0691 C11H9+ 1 141.0699 -5.25
142.0759 C11H10+ 1 142.0777 -12.52
143.0846 C11H11+ 1 143.0855 -6.3
144.0885 C10[13]CH11+ 1 144.0894 -6.47
145.1004 C11H13+ 1 145.1012 -5.04
146.0711 C10H10O+ 1 146.0726 -10.34
146.1039 C10[13]CH13+ 1 146.1051 -8.24
147.0791 C10H11O+ 1 147.0804 -8.88
147.116 C11H15+ 1 147.1168 -5.53
148.0833 C9[13]CH11O+ 1 148.0843 -6.9
148.1195 C10[13]CH15+ 1 148.1207 -8.46
149.0952 C10H13O+ 1 149.0961 -6
149.1327 C11H17+ 1 149.1325 1.78
150.0987 C9[13]CH13O+ 1 150.1 -8.61
151.1108 C10H15O+ 1 151.1117 -5.99
152.1124 C9[13]CH15O+ 1 152.1156 -21.15
153.091 C9H13O2+ 1 153.091 0.09
155.0844 C12H11+ 1 155.0855 -7.54
156.0893 C11[13]CH11+ 1 156.0894 -0.74
157.0641 C11H9O+ 1 157.0648 -4.48
157.1004 C12H13+ 1 157.1012 -5.04
158.1048 C11[13]CH13+ 1 158.1051 -1.51
159.079 C11H11O+ 1 159.0804 -9.16
159.1158 C12H15+ 1 159.1168 -6.53
160.0843 C11H12O+ 1 160.0883 -24.97
160.1191 C11[13]CH15+ 1 160.1207 -10.19
161.095 C11H13O+ 1 161.0961 -6.94
161.1306 C12H17+ 1 161.1325 -11.49
162.0994 C10[13]CH13O+ 1 162.1 -3.93
163.111 C11H15O+ 1 163.1117 -4.75
164.1148 C10[13]CH15O+ 1 164.1156 -5.01
165.1265 C11H17O+ 1 165.1274 -5.62
167.0841 C13H11+ 1 167.0855 -8.71
168.0907 C13H12+ 1 168.0934 -15.94
169.1006 C13H13+ 1 169.1012 -3.41
171.0793 C12H11O+ 1 171.0804 -6.65
171.1163 C13H15+ 1 171.1168 -2.88
172.1194 C12[13]CH15+ 1 172.1207 -7.64
173.0955 C12H13O+ 1 173.0961 -3.26
173.1316 C13H17+ 1 173.1325 -5.08
174.1385 C12[13]CH17+ 1 174.1364 12.44
175.1112 C12H15O+ 1 175.1117 -3.18
176.1154 C11[13]CH15O+ 1 176.1156 -1.31
177.125 C12H17O+ 1 177.1274 -13.74
179.0845 C14H11+ 1 179.0855 -5.7
181.0995 C14H13+ 1 181.1012 -9.51
182.1087 C14H14+ 1 182.109 -1.44
183.0787 C13H11O+ 1 183.0804 -9.38
183.116 C14H15+ 1 183.1168 -4.47
184.1197 C13[13]CH15+ 1 184.1207 -5.53
185.0962 C13H13O+ 1 185.0961 0.49
185.1315 C14H17+ 1 185.1325 -5.4
186.0969 C12[13]CH13O+ 1 186.1 -16.84
186.1338 C13[13]CH17+ 1 186.1364 -14.05
187.1104 C13H15O+ 1 187.1117 -6.94
187.1457 C14H19+ 1 187.1481 -13.22
188.1142 C12[13]CH15O+ 1 188.1156 -7.79
189.1268 C13H17O+ 1 189.1274 -3.33
190.1302 C12[13]CH17O+ 1 190.1313 -5.9
191.1042 C12H15O2+ 1 191.1067 -12.67
191.1415 C13H19O+ 1 191.143 -7.84
192.0943 C15H12+ 1 192.0934 5.04
193.1012 C15H13+ 1 193.1012 -0.09
194.1064 C15H14+ 1 194.109 -13.64
195.1171 C15H15+ 1 195.1168 1.21
196.1215 C14[13]CH15+ 1 196.1207 3.72
197.0957 C14H13O+ 1 197.0961 -2.04
197.1318 C15H17+ 1 197.1325 -3.28
198.098 C13[13]CH13O+ 1 198.1 -10.05
198.1355 C14[13]CH17+ 1 198.1364 -4.42
199.1101 C14H15O+ 1 199.1117 -8.35
199.1474 C15H19+ 1 199.1481 -3.61
200.1162 C13[13]CH15O+ 1 200.1156 2.7
200.153 C14[13]CH19+ 1 200.152 4.75
201.1283 C14H17O+ 1 201.1274 4.74
201.1627 C15H21+ 1 201.1638 -5.55
202.1288 C13[13]CH17O+ 1 202.1313 -12.14
203.1064 C13H15O2+ 1 203.1067 -1.07
203.1437 C14H19O+ 1 203.143 3.24
204.147 C13[13]CH19O+ 1 204.1469 0.49
205.1007 C16H13+ 1 205.1012 -2.49
207.1158 C16H15+ 1 207.1168 -5.19
208.12 C16H16+ 1 208.1247 -22.12
209.1315 C16H17+ 1 209.1325 -4.7
210.1368 C16H18+ 1 210.1403 -16.89
211.1107 C15H15O+ 1 211.1117 -5.02
211.1479 C16H19+ 1 211.1481 -1.24
212.1167 C15H16O+ 1 212.1196 -13.31
212.1527 C16H20+ 1 212.156 -15.27
213.1262 C15H17O+ 1 213.1274 -5.43
213.1632 C16H21+ 1 213.1638 -2.47
214.1315 C14[13]CH17O+ 1 214.1313 0.75
215.1419 C15H19O+ 1 215.143 -5.39
215.1797 C16H23+ 1 215.1794 1.17
216.1462 C15H20O+ 1 216.1509 -21.45
217.1228 C14H17O2+ 1 217.1223 2.21
217.1621 C15H21O+ 1 217.1587 15.8
220.1212 C17H16+ 1 220.1247 -15.86
221.133 C17H17+ 1 221.1325 2.3
223.1482 C17H19+ 1 223.1481 0.4
224.1534 C16[13]CH19+ 1 224.152 6.27
225.1269 C16H17O+ 1 225.1274 -2.26
225.1631 C17H21+ 1 225.1638 -3.07
226.1303 C16H18O+ 1 226.1352 -21.59
226.1659 C16[13]CH21+ 1 226.1677 -7.76
227.143 C16H19O+ 1 227.143 -0.2
228.147 C15[13]CH19O+ 1 228.1469 0.18
229.1211 C15H17O2+ 1 229.1223 -5.11
229.1574 C16H21O+ 1 229.1587 -5.81
234.1406 C18H18+ 1 234.1403 1.31
237.1268 C17H17O+ 1 237.1274 -2.54
239.1429 C17H19O+ 1 239.143 -0.79
239.1794 C18H23+ 1 239.1794 0.08
240.146 C16[13]CH19O+ 1 240.1469 -3.97
240.1835 C17[13]CH23+ 1 240.1833 0.65
241.1585 C17H21O+ 1 241.1587 -0.6
242.1615 C16[13]CH21O+ 1 242.1626 -4.72
243.1368 C16H19O2+ 1 243.138 -4.58
243.1747 C17H23O+ 1 243.1743 1.34
244.1757 C16[13]CH23O+ 1 244.1782 -10.37
245.1531 C16H21O2+ 1 245.1536 -1.91
249.1629 C19H21+ 1 249.1638 -3.47
250.1669 C18[13]CH21+ 1 250.1677 -3.04
252.1499 C18H20O+ 1 252.1509 -3.82
253.1532 C17[13]CH20O+ 1 253.1548 -6.26
257.1537 C17H21O2+ 1 257.1536 0.45
257.1906 C18H25O+ 1 257.19 2.21
258.1587 C17H22O2+ 1 258.1614 -10.62
258.1948 C17[13]CH25O+ 1 258.1939 3.51
259.1698 C17H23O2+ 1 259.1693 2.27
260.1741 C16[13]CH23O2+ 1 260.1732 3.54
261.1839 C17H25O2+ 1 261.1849 -3.98
267.1747 C19H23O+ 1 267.1743 1.47
268.1776 C18[13]CH23O+ 1 268.1782 -2.57
269.1793 C17[13]C2H23O+ 1 269.1816 -8.52
270.1616 C18H22O2+ 1 270.1614 0.44
285.1852 C19H25O2+ 1 285.1849 0.88
286.1884 C18[13]CH25O2+ 1 286.1888 -1.61
287.192 C17[13]C2H25O2+ 1 287.1922 -0.73
303.1963 C19H27O3+ 1 303.1955 2.69
304.1993 C18[13]CH27O3+ 1 304.1994 -0.25
305.2015 C17[13]C2H27O3+ 1 305.2027 -4.1
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
55.0174 1040 15
55.0537 772 11
67.0535 1308 19
69.0332 1084 16
69.0691 1444 22
71.0483 620 9
79.0539 1752 26
81.0695 3288 50
83.0493 2144 32
91.0542 988 15
93.0698 2320 35
95.0485 832 12
95.0857 1660 25
97.0648 6556 100
98.0686 520 7
99.0447 412 6
105.0714 2344 35
107.0488 400 6
107.086 1608 24
109.0657 2376 36
109.1011 512 7
111.0831 520 7
115.0544 836 12
117.0691 2236 34
119.085 5636 86
120.0887 620 9
121.0644 25976 396
121.1005 2964 45
122.0674 2348 35
122.103 340 5
123.0798 24892 379
124.0829 2040 31
128.0618 944 14
129.0683 2132 32
130.0759 1012 15
131.0848 6412 97
132.0888 732 11
133.0648 1020 15
133.1005 7764 118
134.1041 872 13
135.0798 5624 85
135.1156 3244 49
136.0836 788 12
136.12 480 7
137.0954 1752 26
141.0691 1724 26
142.0759 716 10
143.0846 8976 136
144.0885 940 14
145.1004 30920 471
146.0711 352 5
146.1039 3804 58
147.0791 5880 89
147.116 6572 100
148.0833 596 9
148.1195 848 12
149.0952 4412 67
149.1327 340 5
150.0987 592 9
151.1108 5636 86
152.1124 732 11
153.091 328 5
155.0844 2512 38
156.0893 452 6
157.0641 792 12
157.1004 5028 76
158.1048 892 13
159.079 2576 39
159.1158 6656 101
160.0843 664 10
160.1191 980 14
161.095 6080 92
161.1306 1520 23
162.0994 1112 16
163.111 18024 275
164.1148 2108 32
165.1265 428 6
167.0841 1108 16
168.0907 676 10
169.1006 3772 57
171.0793 2224 33
171.1163 8892 135
172.1194 1044 15
173.0955 4924 75
173.1316 1820 27
174.1385 344 5
175.1112 10372 158
176.1154 2136 32
177.125 1892 28
179.0845 576 8
181.0995 1992 30
182.1087 628 9
183.0787 392 5
183.116 5912 90
184.1197 1112 16
185.0962 2452 37
185.1315 7100 108
186.0969 504 7
186.1338 1112 16
187.1104 3248 49
187.1457 696 10
188.1142 524 7
189.1268 10196 155
190.1302 1672 25
191.1042 548 8
191.1415 360 5
192.0943 400 6
193.1012 1292 19
194.1064 912 13
195.1171 2944 44
196.1215 756 11
197.0957 5480 83
197.1318 3500 53
198.098 724 11
198.1355 772 11
199.1101 2576 39
199.1474 2816 42
200.1162 508 7
200.153 756 11
201.1283 2792 42
201.1627 964 14
202.1288 500 7
203.1064 624 9
203.1437 2492 38
204.147 508 7
205.1007 348 5
207.1158 2204 33
208.12 764 11
209.1315 6288 95
210.1368 1924 29
211.1107 2400 36
211.1479 1636 24
212.1167 680 10
212.1527 516 7
213.1262 2560 39
213.1632 720 10
214.1315 524 7
215.1419 1804 27
215.1797 764 11
216.1462 524 7
217.1228 332 5
217.1621 432 6
220.1212 388 5
221.133 904 13
223.1482 3404 51
224.1534 832 12
225.1269 3760 57
225.1631 5528 84
226.1303 1236 18
226.1659 1340 20
227.143 10312 157
228.147 1836 28
229.1211 356 5
229.1574 1008 15
234.1406 660 10
237.1268 744 11
239.1429 11152 170
239.1794 3536 53
240.146 2396 36
240.1835 700 10
241.1585 5884 89
242.1615 1240 18
243.1368 736 11
243.1747 8976 136
244.1757 1448 22
245.1531 1108 16
249.1629 5276 80
250.1669 1800 27
252.1499 3732 56
253.1532 840 12
257.1537 3320 50
257.1906 1980 30
258.1587 1100 16
258.1948 628 9
259.1698 2896 44
260.1741 508 7
261.1839 476 7
267.1747 43104 657
268.1776 7508 114
269.1793 912 13
270.1616 1020 15
285.1852 55100 840
286.1884 12100 184
287.192 1016 15
303.1963 65460 999
304.1993 13120 200
305.2015 1124 17
//
