ACCESSION: MSBNK-Athens_Univ-AU282902
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.188 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$FOCUSED_ION: BASE_PEAK 303.1955
MS$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: splash10-0udr-0695000000-8773c9fb21df1f931b59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0847 C9H11+ 1 119.0855 -6.8
121.0639 C8H9O+ 1 121.0648 -7.72
121.0994 C9H13+ 1 121.1012 -14.43
122.0669 C7[13]CH9O+ 1 122.0687 -14.67
123.0794 C8H11O+ 1 123.0804 -8.12
124.0824 C7[13]CH11O+ 1 124.0843 -16.06
129.0691 C10H9+ 1 129.0699 -6.14
131.0842 C10H11+ 1 131.0855 -10.17
133.0639 C9H9O+ 1 133.0648 -6.9
133.1001 C10H13+ 1 133.1012 -8.37
135.0795 C9H11O+ 1 135.0804 -7.32
135.1157 C10H15+ 1 135.1168 -8.02
137.0953 C9H13O+ 1 137.0961 -5.69
143.0838 C11H11+ 1 143.0855 -12.02
145.0999 C11H13+ 1 145.1012 -8.61
146.104 C10[13]CH13+ 1 146.1051 -7.43
147.0789 C10H11O+ 1 147.0804 -10.57
147.1152 C11H15+ 1 147.1168 -11.31
149.095 C10H13O+ 1 149.0961 -7.61
151.1106 C10H15O+ 1 151.1117 -7.4
152.1147 C9[13]CH15O+ 1 152.1156 -5.98
155.085 C12H11+ 1 155.0855 -3.33
157.0644 C11H9O+ 1 157.0648 -2.54
157.1003 C12H13+ 1 157.1012 -5.35
159.0789 C11H11O+ 1 159.0804 -9.41
159.1154 C12H15+ 1 159.1168 -9.26
161.0942 C11H13O+ 1 161.0961 -12.04
161.1311 C12H17+ 1 161.1325 -8.52
163.1103 C11H15O+ 1 163.1117 -8.89
164.1142 C10[13]CH15O+ 1 164.1156 -8.93
169.1007 C13H13+ 1 169.1012 -2.86
171.0792 C12H11O+ 1 171.0804 -7.06
171.1154 C13H15+ 1 171.1168 -8.43
172.1187 C12[13]CH15+ 1 172.1207 -11.77
173.0953 C12H13O+ 1 173.0961 -4.5
175.1103 C12H15O+ 1 175.1117 -8.13
176.1142 C11[13]CH15O+ 1 176.1156 -7.95
177.1264 C12H17O+ 1 177.1274 -5.62
181.1008 C14H13+ 1 181.1012 -2.09
183.1156 C14H15+ 1 183.1168 -6.73
185.0945 C13H13O+ 1 185.0961 -8.79
185.1312 C14H17+ 1 185.1325 -6.77
186.1352 C13[13]CH17+ 1 186.1364 -6.39
187.1107 C13H15O+ 1 187.1117 -5.48
189.1259 C13H17O+ 1 189.1274 -7.84
190.1296 C12[13]CH17O+ 1 190.1313 -8.76
193.1002 C15H13+ 1 193.1012 -4.82
195.1154 C15H15+ 1 195.1168 -7.46
197.0947 C14H13O+ 1 197.0961 -7.01
197.1316 C15H17+ 1 197.1325 -4.34
198.099 C13[13]CH13O+ 1 198.1 -4.99
199.1107 C14H15O+ 1 199.1117 -5.05
199.1482 C15H19+ 1 199.1481 0.56
201.1268 C14H17O+ 1 201.1274 -2.86
203.1417 C14H19O+ 1 203.143 -6.6
207.1161 C16H15+ 1 207.1168 -3.6
209.1309 C16H17+ 1 209.1325 -7.4
210.1356 C15[13]CH17+ 1 210.1364 -3.79
211.111 C15H15O+ 1 211.1117 -3.68
211.1478 C16H19+ 1 211.1481 -1.64
213.1257 C15H17O+ 1 213.1274 -8.05
215.1427 C15H19O+ 1 215.143 -1.58
221.1312 C17H17+ 1 221.1325 -5.9
223.1473 C17H19+ 1 223.1481 -3.62
224.1524 C16[13]CH19+ 1 224.152 1.73
225.1265 C16H17O+ 1 225.1274 -4.08
225.1626 C17H21+ 1 225.1638 -5.25
226.1295 C15[13]CH17O+ 1 226.1313 -7.94
226.1665 C16[13]CH21+ 1 226.1677 -5.18
227.1419 C16H19O+ 1 227.143 -4.81
228.1454 C15[13]CH19O+ 1 228.1469 -6.6
229.1574 C16H21O+ 1 229.1587 -5.63
239.1425 C17H19O+ 1 239.143 -2.42
239.1781 C18H23+ 1 239.1794 -5.64
240.1454 C16[13]CH19O+ 1 240.1469 -6.32
240.1823 C17[13]CH23+ 1 240.1833 -4.38
241.158 C17H21O+ 1 241.1587 -2.93
242.1627 C16[13]CH21O+ 1 242.1626 0.38
243.1737 C17H23O+ 1 243.1743 -2.47
244.1771 C16[13]CH23O+ 1 244.1782 -4.53
245.1533 C16H21O2+ 1 245.1536 -1.42
249.1624 C19H21+ 1 249.1638 -5.33
250.1664 C18[13]CH21+ 1 250.1677 -5
252.1513 C18H20O+ 1 252.1509 1.77
257.1533 C17H21O2+ 1 257.1536 -1.17
257.1885 C18H25O+ 1 257.19 -5.65
258.1554 C16[13]CH21O2+ 1 258.1575 -8.12
259.1696 C17H23O2+ 1 259.1693 1.32
267.1737 C19H23O+ 1 267.1743 -2.27
268.1766 C18[13]CH23O+ 1 268.1782 -6.14
269.1773 C17[13]C2H23O+ 1 269.1816 -16.01
285.1847 C19H25O2+ 1 285.1849 -0.74
286.1875 C18[13]CH25O2+ 1 286.1888 -4.47
287.1898 C17[13]C2H25O2+ 1 287.1922 -8.08
303.1953 C19H27O3+ 1 303.1955 -0.59
304.1982 C18[13]CH27O3+ 1 304.1994 -4.01
305.2026 C17[13]C2H27O3+ 1 305.2027 -0.38
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
119.0847 2864 18
121.0639 16284 106
121.0994 884 5
122.0669 2084 13
123.0794 17584 114
124.0824 1860 12
129.0691 1148 7
131.0842 3012 19
133.0639 952 6
133.1001 5180 33
135.0795 4144 26
135.1157 1628 10
137.0953 1848 12
143.0838 5416 35
145.0999 18764 122
146.104 2432 15
147.0789 3504 22
147.1152 2564 16
149.095 3532 22
151.1106 6952 45
152.1147 1004 6
155.085 1592 10
157.0644 816 5
157.1003 4352 28
159.0789 2868 18
159.1154 4228 27
161.0942 4400 28
161.1311 1208 7
163.1103 17328 112
164.1142 1828 11
169.1007 1728 11
171.0792 2088 13
171.1154 5820 37
172.1187 820 5
173.0953 4484 29
175.1103 12704 82
176.1142 1804 11
177.1264 2280 14
181.1008 1028 6
183.1156 3176 20
185.0945 1776 11
185.1312 6624 43
186.1352 944 6
187.1107 2604 16
189.1259 9952 64
190.1296 1444 9
193.1002 908 5
195.1154 4252 27
197.0947 4428 28
197.1316 3532 22
198.099 856 5
199.1107 1828 11
199.1482 2092 13
201.1268 2956 19
203.1417 3164 20
207.1161 2056 13
209.1309 7520 48
210.1356 1500 9
211.111 2332 15
211.1478 1812 11
213.1257 2208 14
215.1427 2044 13
221.1312 940 6
223.1473 3060 19
224.1524 864 5
225.1265 5512 35
225.1626 5204 33
226.1295 1028 6
226.1665 1376 8
227.1419 11152 72
228.1454 2336 15
229.1574 920 5
239.1425 18420 119
239.1781 5256 34
240.1454 3060 19
240.1823 1024 6
241.158 5376 35
242.1627 1260 8
243.1737 12220 79
244.1771 2436 15
245.1533 1456 9
249.1624 10324 67
250.1664 2220 14
252.1513 1356 8
257.1533 5304 34
257.1885 3272 21
258.1554 1580 10
259.1696 2420 15
267.1737 61968 403
268.1766 14152 92
269.1773 1804 11
285.1847 88248 574
286.1875 18844 122
287.1898 2312 15
303.1953 153436 999
304.1982 32884 214
305.2026 3460 22
//
