ACCESSION: MSBNK-Athens_Univ-AU218304
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2183
CH$NAME: Corticosterone
CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.2144094
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: CAS
50-22-6
CH$LINK: CHEBI
16827
CH$LINK: KEGG
C02140
CH$LINK: LIPIDMAPS
LMST02030186
CH$LINK: PUBCHEM
CID:5753
CH$LINK: INCHIKEY
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: CHEMSPIDER
5550
CH$LINK: COMPTOX
DTXSID6022474
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 8.642 min
AC$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 347.2241
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00e9-0920000000-da03f39d4590a6248157
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0546 C9H7+ 1 115.0542 3.46
117.0698 C9H9+ 1 117.0699 -0.84
118.0749 C9H10+ 1 118.0777 -23.96
119.0857 C9H11+ 1 119.0855 1.8
121.0651 C8H9O+ 1 121.0648 2.5
121.1022 C9H13+ 1 121.1012 8.29
123.0807 C8H11O+ 1 123.0804 1.92
124.0855 C8H12O+ 1 124.0883 -22.05
127.0547 C10H7+ 1 127.0542 3.46
128.0629 C10H8+ 1 128.0621 6.37
129.0704 C10H9+ 1 129.0699 4.09
130.0765 C10H10+ 1 130.0777 -9.48
131.0857 C10H11+ 1 131.0855 1.17
133.065 C9H9O+ 1 133.0648 1.48
133.1013 C10H13+ 1 133.1012 1.14
134.1058 C10H14+ 1 134.109 -23.83
135.0814 C9H11O+ 1 135.0804 7.11
135.1171 C10H15+ 1 135.1168 2.07
137.0966 C9H13O+ 1 137.0961 4.03
141.0693 C11H9+ 1 141.0699 -3.94
142.0789 C11H10+ 1 142.0777 8.39
143.0857 C11H11+ 1 143.0855 0.95
144.0908 C11H12+ 1 144.0934 -17.94
145.0644 C10H9O+ 1 145.0648 -2.84
145.1018 C11H13+ 1 145.1012 4.09
146.0721 C10H10O+ 1 146.0726 -3.47
146.1048 C10[13]CH13+ 1 146.1051 -2.19
147.0804 C10H11O+ 1 147.0804 -0.19
147.1169 C11H15+ 1 147.1168 0.53
148.0868 C10H12O+ 1 148.0883 -10.17
149.096 C10H13O+ 1 149.0961 -0.94
149.1328 C11H17+ 1 149.1325 2.08
151.113 C10H15O+ 1 151.1117 8.24
153.0715 C12H9+ 1 153.0699 10.53
153.091 C9H13O2+ 1 153.091 -0.13
154.0781 C12H10+ 1 154.0777 2.29
155.0859 C12H11+ 1 155.0855 2.52
156.0934 C12H12+ 1 156.0934 0.03
157.1017 C12H13+ 1 157.1012 3.21
158.0729 C11H10O+ 1 158.0726 1.54
158.1063 C12H14+ 1 158.109 -16.78
159.0809 C11H11O+ 1 159.0804 2.78
159.1171 C12H15+ 1 159.1168 1.85
160.0861 C11H12O+ 1 160.0883 -13.43
160.1207 C12H16+ 1 160.1247 -24.44
161.0963 C11H13O+ 1 161.0961 1.47
161.1328 C12H17+ 1 161.1325 2
162.1007 C11H14O+ 1 162.1039 -19.65
162.1365 C12H18+ 1 162.1403 -23.53
163.1123 C11H15O+ 1 163.1117 3.2
165.0694 C13H9+ 1 165.0699 -2.62
165.0906 C10H13O2+ 1 165.091 -2.56
166.0778 C13H10+ 1 166.0777 0.88
167.0847 C13H11+ 1 167.0855 -4.95
168.092 C13H12+ 1 168.0934 -8.27
169.1017 C13H13+ 1 169.1012 3.24
170.108 C13H14+ 1 170.109 -6.16
171.0812 C12H11O+ 1 171.0804 4.63
171.1174 C13H15+ 1 171.1168 3.45
172.1217 C13H16+ 1 172.1247 -17.27
173.097 C12H13O+ 1 173.0961 5.01
173.1331 C13H17+ 1 173.1325 3.36
174.104 C12H14O+ 1 174.1039 0.44
174.1367 C13H18+ 1 174.1403 -20.96
175.1132 C12H15O+ 1 175.1117 8.08
175.1499 C13H19+ 1 175.1481 10.18
176.1174 C12H16O+ 1 176.1196 -12.17
177.1287 C12H17O+ 1 177.1274 7.41
179.0855 C14H11+ 1 179.0855 -0.39
180.0943 C14H12+ 1 180.0934 5.07
181.1016 C14H13+ 1 181.1012 2.4
182.1081 C14H14+ 1 182.109 -4.94
183.1174 C14H15+ 1 183.1168 3.13
184.1225 C14H16+ 1 184.1247 -11.92
185.096 C13H13O+ 1 185.0961 -0.57
185.1328 C14H17+ 1 185.1325 1.7
186.1402 C14H18+ 1 186.1403 -0.73
187.1129 C13H15O+ 1 187.1117 6.14
187.1478 C14H19+ 1 187.1481 -1.76
188.116 C13H16O+ 1 188.1196 -18.79
189.1278 C13H17O+ 1 189.1274 2.11
190.1337 C13H18O+ 1 190.1352 -7.76
191.0869 C15H11+ 1 191.0855 7.08
193.102 C15H13+ 1 193.1012 4.45
194.1092 C15H14+ 1 194.109 0.89
195.1176 C15H15+ 1 195.1168 3.71
196.1244 C15H16+ 1 196.1247 -1.16
197.0977 C14H13O+ 1 197.0961 8.16
197.1337 C15H17+ 1 197.1325 6.09
198.1382 C15H18+ 1 198.1403 -10.5
199.1132 C14H15O+ 1 199.1117 7.18
199.151 C15H19+ 1 199.1481 14.19
200.122 C14H16O+ 1 200.1196 12.16
201.1285 C14H17O+ 1 201.1274 5.6
202.1331 C14H18O+ 1 202.1352 -10.52
203.1427 C14H19O+ 1 203.143 -1.84
205.1016 C16H13+ 1 205.1012 2.17
206.1109 C16H14+ 1 206.109 9
207.1189 C16H15+ 1 207.1168 10.16
208.1246 C16H16+ 1 208.1247 -0.28
209.0978 C15H13O+ 1 209.0961 7.95
209.1341 C16H17+ 1 209.1325 7.57
210.1054 C15H14O+ 1 210.1039 7.09
210.1422 C16H18+ 1 210.1403 9.12
211.114 C15H15O+ 1 211.1117 10.57
211.148 C16H19+ 1 211.1481 -0.46
212.1173 C15H16O+ 1 212.1196 -10.6
212.1547 C16H20+ 1 212.156 -5.82
213.1293 C15H17O+ 1 213.1274 9.12
213.1649 C16H21+ 1 213.1638 5.14
214.1353 C15H18O+ 1 214.1352 0.42
215.1424 C15H19O+ 1 215.143 -3.1
216.1499 C15H20O+ 1 216.1509 -4.5
219.1185 C17H15+ 1 219.1168 7.77
220.1238 C17H16+ 1 220.1247 -3.68
221.1342 C17H17+ 1 221.1325 7.92
222.1425 C17H18+ 1 222.1403 9.87
223.1131 C16H15O+ 1 223.1117 5.99
223.1487 C17H19+ 1 223.1481 2.61
224.1186 C16H16O+ 1 224.1196 -4.29
224.1525 C17H20+ 1 224.156 -15.32
225.1288 C16H17O+ 1 225.1274 6.27
225.1656 C17H21+ 1 225.1638 7.95
226.17 C17H22+ 1 226.1716 -6.98
227.1452 C16H19O+ 1 227.143 9.35
227.1796 C17H23+ 1 227.1794 0.7
228.151 C16H20O+ 1 228.1509 0.72
229.1592 C16H21O+ 1 229.1587 2.3
232.1219 C18H16+ 1 232.1247 -11.69
233.1343 C18H17+ 1 233.1325 8.01
235.1505 C18H19+ 1 235.1481 10.23
236.1565 C18H20+ 1 236.156 2.12
237.1287 C17H17O+ 1 237.1274 5.63
237.1623 C18H21+ 1 237.1638 -6.33
238.136 C17H18O+ 1 238.1352 3.11
239.1449 C17H19O+ 1 239.143 7.73
240.152 C17H20O+ 1 240.1509 4.52
241.1595 C17H21O+ 1 241.1587 3.28
243.174 C17H23O+ 1 243.1743 -1.55
245.152 C16H21O2+ 1 245.1536 -6.72
247.1491 C19H19+ 1 247.1481 4.02
251.1454 C18H19O+ 1 251.143 9.43
251.18 C19H23+ 1 251.1794 2.35
253.1605 C18H21O+ 1 253.1587 7.16
253.1951 C19H25+ 1 253.1951 -0.01
254.1657 C18H22O+ 1 254.1665 -3.32
255.1733 C18H23O+ 1 255.1743 -3.96
260.1584 C20H20+ 1 260.156 9.53
263.1821 C20H23+ 1 263.1794 10.19
265.1621 C19H21O+ 1 265.1587 12.98
265.1958 C20H25+ 1 265.1951 2.85
267.1724 C19H23O+ 1 267.1743 -7.22
268.1812 C19H24O+ 1 268.1822 -3.65
269.1902 C19H25O+ 1 269.19 0.79
271.1691 C18H23O2+ 1 271.1693 -0.43
272.175 C18H24O2+ 1 272.1771 -7.72
275.1796 C21H23+ 1 275.1794 0.48
278.1696 C20H22O+ 1 278.1665 11.25
281.1916 C20H25O+ 1 281.19 5.59
283.172 C19H23O2+ 1 283.1693 9.56
293.1908 C21H25O+ 1 293.19 2.84
299.1664 C19H23O3+ 1 299.1642 7.5
311.204 C21H27O2+ 1 311.2006 10.98
312.2038 C21H28O2+ 1 312.2084 -14.64
314.1886 C20H26O3+ 1 314.1876 3.01
329.212 C21H29O3+ 1 329.2111 2.8
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
115.0546 1188 90
117.0698 1768 134
118.0749 412 31
119.0857 4412 334
121.0651 13172 999
121.1022 1380 104
123.0807 6740 511
124.0855 712 54
127.0547 352 26
128.0629 1596 121
129.0704 3300 250
130.0765 988 74
131.0857 7384 560
133.065 1244 94
133.1013 6332 480
134.1058 644 48
135.0814 3628 275
135.1171 1700 128
137.0966 1200 91
141.0693 1628 123
142.0789 1940 147
143.0857 6896 523
144.0908 1500 113
145.0644 772 58
145.1018 12740 966
146.0721 448 33
146.1048 1128 85
147.0804 3668 278
147.1169 5416 410
148.0868 1312 99
149.096 1996 151
149.1328 744 56
151.113 496 37
153.0715 432 32
153.091 468 35
154.0781 952 72
155.0859 2504 189
156.0934 3916 297
157.1017 5932 449
158.0729 452 34
158.1063 1188 90
159.0809 2300 174
159.1171 6848 519
160.0861 544 41
160.1207 1168 88
161.0963 4304 326
161.1328 2236 169
162.1007 676 51
162.1365 384 29
163.1123 8740 662
165.0694 372 28
165.0906 368 27
166.0778 360 27
167.0847 1136 86
168.092 976 74
169.1017 4280 324
170.108 980 74
171.0812 616 46
171.1174 6544 496
172.1217 1412 107
173.097 2056 155
173.1331 2332 176
174.104 672 50
174.1367 452 34
175.1132 3468 263
175.1499 620 47
176.1174 704 53
177.1287 820 62
179.0855 880 66
180.0943 404 30
181.1016 2488 188
182.1081 1568 118
183.1174 3976 301
184.1225 796 60
185.096 1044 79
185.1328 3464 262
186.1402 440 33
187.1129 1860 141
187.1478 1548 117
188.116 460 34
189.1278 2920 221
190.1337 360 27
191.0869 352 26
193.102 1164 88
194.1092 668 50
195.1176 2944 223
196.1244 1384 104
197.0977 560 42
197.1337 2372 179
198.1382 508 38
199.1132 808 61
199.151 1128 85
200.122 336 25
201.1285 1352 102
202.1331 440 33
203.1427 716 54
205.1016 480 36
206.1109 520 39
207.1189 1172 88
208.1246 740 56
209.0978 356 27
209.1341 2032 154
210.1054 336 25
210.1422 852 64
211.114 932 70
211.148 1896 143
212.1173 576 43
212.1547 524 39
213.1293 632 47
213.1649 656 49
214.1353 336 25
215.1424 1000 75
216.1499 348 26
219.1185 548 41
220.1238 316 23
221.1342 572 43
222.1425 372 28
223.1131 464 35
223.1487 1492 113
224.1186 340 25
224.1525 424 32
225.1288 624 47
225.1656 1404 106
226.17 472 35
227.1452 1388 105
227.1796 500 37
228.151 764 57
229.1592 1740 131
232.1219 364 27
233.1343 620 47
235.1505 1620 122
236.1565 356 27
237.1287 544 41
237.1623 652 49
238.136 304 23
239.1449 1096 83
240.152 308 23
241.1595 1036 78
243.174 612 46
245.152 524 39
247.1491 516 39
251.1454 396 30
251.18 880 66
253.1605 1396 105
253.1951 392 29
254.1657 408 30
255.1733 528 40
260.1584 344 26
263.1821 352 26
265.1621 544 41
265.1958 424 32
267.1724 836 63
268.1812 460 34
269.1902 632 47
271.1691 448 33
272.175 308 23
275.1796 500 37
278.1696 364 27
281.1916 376 28
283.172 408 30
293.1908 460 34
299.1664 396 30
311.204 420 31
312.2038 312 23
314.1886 528 40
329.212 872 66
//
