ACCESSION: MSBNK-Athens_Univ-AU218303
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.641 min
AC$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 347.2242
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$SPLASH: splash10-00fr-0941000000-1453953f7526fa9b8de6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0549 C9H7+ 1 115.0542 5.92
117.0708 C9H9+ 1 117.0699 8.3
119.0865 C9H11+ 1 119.0855 8.23
121.0651 C8H9O+ 1 121.0648 2.22
121.1018 C9H13+ 1 121.1012 5.22
122.0687 C7[13]CH9O+ 1 122.0687 0.34
123.0807 C8H11O+ 1 123.0804 2.49
128.0631 C10H8+ 1 128.0621 7.84
129.0708 C10H9+ 1 129.0699 7.36
130.0766 C10H10+ 1 130.0777 -8.55
131.0857 C10H11+ 1 131.0855 1.36
133.0656 C9H9O+ 1 133.0648 6.28
133.102 C10H13+ 1 133.1012 5.92
135.0807 C9H11O+ 1 135.0804 2.18
135.118 C10H15+ 1 135.1168 8.39
136.1213 C10H16+ 1 136.1247 -24.51
137.0968 C9H13O+ 1 137.0961 5.41
139.0761 C8H11O2+ 1 139.0754 5.55
141.0703 C11H9+ 1 141.0699 3.1
142.0792 C11H10+ 1 142.0777 10.61
143.0863 C11H11+ 1 143.0855 5.12
144.0927 C11H12+ 1 144.0934 -4.64
145.1023 C11H13+ 1 145.1012 7.4
146.1059 C11H14+ 1 146.109 -21.41
147.0811 C10H11O+ 1 147.0804 4.19
147.1173 C11H15+ 1 147.1168 3.11
148.0853 C10H12O+ 1 148.0883 -20.33
148.1215 C11H16+ 1 148.1247 -21.26
149.0961 C10H13O+ 1 149.0961 0.11
149.1335 C11H17+ 1 149.1325 6.67
150.102 C10H14O+ 1 150.1039 -12.46
151.0747 C9H11O2+ 1 151.0754 -4.13
151.1141 C10H15O+ 1 151.1117 15.92
153.091 C9H13O2+ 1 153.091 0.17
155.0862 C12H11+ 1 155.0855 4.42
156.0934 C12H12+ 1 156.0934 0.02
157.102 C12H13+ 1 157.1012 5.53
159.0809 C11H11O+ 1 159.0804 3.16
159.1172 C12H15+ 1 159.1168 2.31
160.121 C12H16+ 1 160.1247 -22.77
161.0964 C11H13O+ 1 161.0961 1.95
161.1336 C12H17+ 1 161.1325 7.07
162.1009 C11H14O+ 1 162.1039 -18.7
163.1126 C11H15O+ 1 163.1117 5.31
165.0928 C10H13O2+ 1 165.091 10.92
167.0854 C13H11+ 1 167.0855 -1.03
168.0943 C13H12+ 1 168.0934 5.73
169.1016 C13H13+ 1 169.1012 2.3
170.1062 C13H14+ 1 170.109 -16.7
171.0818 C12H11O+ 1 171.0804 7.76
171.1176 C13H15+ 1 171.1168 4.58
172.12 C12[13]CH15+ 1 172.1207 -4.07
173.0969 C12H13O+ 1 173.0961 4.49
173.1334 C13H17+ 1 173.1325 5.15
174.1012 C12H14O+ 1 174.1039 -15.56
175.1124 C12H15O+ 1 175.1117 3.67
175.1483 C13H19+ 1 175.1481 1.08
176.1155 C12H16O+ 1 176.1196 -23.18
177.1289 C12H17O+ 1 177.1274 8.48
178.131 C12H18O+ 1 178.1352 -23.85
179.1077 C11H15O2+ 1 179.1067 5.59
181.1023 C14H13+ 1 181.1012 5.94
182.1079 C14H14+ 1 182.109 -6.16
183.0789 C13H11O+ 1 183.0804 -8.53
183.1178 C14H15+ 1 183.1168 5.11
184.122 C14H16+ 1 184.1247 -14.2
185.0981 C13H13O+ 1 185.0961 11.11
185.1336 C14H17+ 1 185.1325 6
186.1382 C14H18+ 1 186.1403 -11.35
187.1124 C13H15O+ 1 187.1117 3.64
187.1496 C14H19+ 1 187.1481 7.67
188.1149 C13H16O+ 1 188.1196 -24.75
188.153 C14H20+ 1 188.156 -15.61
189.1279 C13H17O+ 1 189.1274 2.89
190.1317 C13H18O+ 1 190.1352 -18.32
191.1095 C12H15O2+ 1 191.1067 15.01
191.1434 C13H19O+ 1 191.143 2.11
193.103 C15H13+ 1 193.1012 9.6
193.1234 C12H17O2+ 1 193.1223 5.53
194.1105 C15H14+ 1 194.109 7.77
195.1175 C15H15+ 1 195.1168 3.29
196.1253 C15H16+ 1 196.1247 3.44
197.0974 C14H13O+ 1 197.0961 6.42
197.1338 C15H17+ 1 197.1325 6.49
198.1375 C15H18+ 1 198.1403 -14.28
199.112 C14H15O+ 1 199.1117 1.49
199.1491 C15H19+ 1 199.1481 4.73
201.1278 C14H17O+ 1 201.1274 1.89
201.1638 C15H21+ 1 201.1638 0.27
202.1335 C14H18O+ 1 202.1352 -8.64
203.1088 C13H15O2+ 1 203.1067 10.66
203.1436 C14H19O+ 1 203.143 2.89
205.1229 C13H17O2+ 1 205.1223 3.02
207.1187 C16H15+ 1 207.1168 9.25
207.1382 C13H19O2+ 1 207.138 1.29
208.127 C16H16+ 1 208.1247 11.39
209.133 C16H17+ 1 209.1325 2.69
210.1404 C16H18+ 1 210.1403 0.55
211.1128 C15H15O+ 1 211.1117 5.24
211.1501 C16H19+ 1 211.1481 9.23
212.1188 C15H16O+ 1 212.1196 -3.84
212.1518 C16H20+ 1 212.156 -19.39
213.1293 C15H17O+ 1 213.1274 8.93
213.1641 C16H21+ 1 213.1638 1.64
214.1336 C15H18O+ 1 214.1352 -7.66
215.1065 C14H15O2+ 1 215.1067 -0.81
215.1443 C15H19O+ 1 215.143 5.99
216.1461 C15H20O+ 1 216.1509 -22.2
219.118 C17H15+ 1 219.1168 5.44
219.1389 C14H19O2+ 1 219.138 4.42
221.1319 C17H17+ 1 221.1325 -2.66
223.1147 C16H15O+ 1 223.1117 13.45
223.1508 C17H19+ 1 223.1481 11.96
224.1574 C17H20+ 1 224.156 6.52
225.1304 C16H17O+ 1 225.1274 13.33
225.1645 C17H21+ 1 225.1638 3.21
226.136 C16H18O+ 1 226.1352 3.39
227.1442 C16H19O+ 1 227.143 5.06
227.1796 C17H23+ 1 227.1794 0.54
229.1244 C15H17O2+ 1 229.1223 9.32
229.1606 C16H21O+ 1 229.1587 8.21
230.1643 C16H22O+ 1 230.1665 -9.61
233.1342 C18H17+ 1 233.1325 7.39
233.1548 C15H21O2+ 1 233.1536 5.16
235.1501 C18H19+ 1 235.1481 8.56
236.1542 C18H20+ 1 236.156 -7.35
237.1287 C17H17O+ 1 237.1274 5.62
237.1651 C18H21+ 1 237.1638 5.63
238.136 C17H18O+ 1 238.1352 3.3
238.1742 C18H22+ 1 238.1716 10.8
239.1443 C17H19O+ 1 239.143 5.25
239.1805 C18H23+ 1 239.1794 4.4
240.1513 C17H20O+ 1 240.1509 1.94
241.1595 C17H21O+ 1 241.1587 3.16
242.1644 C17H22O+ 1 242.1665 -8.67
243.1383 C16H19O2+ 1 243.138 1.39
243.1748 C17H23O+ 1 243.1743 1.73
244.1789 C17H24O+ 1 244.1822 -13.37
245.1549 C16H21O2+ 1 245.1536 5.19
247.1488 C19H19+ 1 247.1481 2.81
247.1687 C16H23O2+ 1 247.1693 -2.4
249.165 C19H21+ 1 249.1638 4.83
250.1716 C19H22+ 1 250.1716 -0.04
251.1439 C18H19O+ 1 251.143 3.5
251.1802 C19H23+ 1 251.1794 3.09
252.1473 C18H20O+ 1 252.1509 -14.24
252.1853 C19H24+ 1 252.1873 -7.72
253.1608 C18H21O+ 1 253.1587 8.35
253.1979 C19H25+ 1 253.1951 10.97
254.1696 C18H22O+ 1 254.1665 12.14
254.2004 C19H26+ 1 254.2029 -9.91
255.1418 C17H19O2+ 1 255.138 15.11
255.1746 C18H23O+ 1 255.1743 1.16
256.177 C18H24O+ 1 256.1822 -20.11
259.1719 C17H23O2+ 1 259.1693 10.38
263.1805 C20H23+ 1 263.1794 3.92
265.1603 C19H21O+ 1 265.1587 6.12
265.198 C20H25+ 1 265.1951 10.89
266.1683 C19H22O+ 1 266.1665 6.58
266.2006 C20H26+ 1 266.2029 -8.53
267.1761 C19H23O+ 1 267.1743 6.5
268.1799 C19H24O+ 1 268.1822 -8.4
269.1909 C19H25O+ 1 269.19 3.55
270.1951 C19H26O+ 1 270.1978 -10.18
271.1712 C18H23O2+ 1 271.1693 7.14
271.2061 C19H27O+ 1 271.2056 1.56
272.2137 C19H28O+ 1 272.2135 0.75
275.1829 C21H23+ 1 275.1794 12.5
278.1692 C20H22O+ 1 278.1665 9.82
281.1919 C20H25O+ 1 281.19 6.87
282.2011 C20H26O+ 1 282.1978 11.6
283.1683 C19H23O2+ 1 283.1693 -3.38
283.208 C20H27O+ 1 283.2056 8.19
285.1858 C19H25O2+ 1 285.1849 3.12
286.192 C19H26O2+ 1 286.1927 -2.72
287.2028 C19H27O2+ 1 287.2006 7.66
293.191 C21H25O+ 1 293.19 3.52
294.1932 C20[13]CH25O+ 1 294.1939 -2.38
299.2028 C20H27O2+ 1 299.2006 7.47
301.1762 C19H25O3+ 1 301.1798 -12.04
303.199 C19H27O3+ 1 303.1955 11.64
311.2022 C21H27O2+ 1 311.2006 5.41
312.2053 C20[13]CH27O2+ 1 312.2045 2.61
314.1902 C20H26O3+ 1 314.1876 8.15
329.2132 C21H29O3+ 1 329.2111 6.41
330.2176 C20[13]CH29O3+ 1 330.215 7.9
347.2237 C21H31O4+ 1 347.2217 5.83
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
115.0549 512 31
117.0708 1132 69
119.0865 3372 208
121.0651 16172 999
121.1018 1060 65
122.0687 1408 86
123.0807 7296 450
128.0631 492 30
129.0708 1700 105
130.0766 380 23
131.0857 5020 310
133.0656 852 52
133.102 5580 344
135.0807 6720 415
135.118 1880 116
136.1213 372 22
137.0968 1708 105
139.0761 340 21
141.0703 680 42
142.0792 516 31
143.0863 3808 235
144.0927 564 34
145.1023 7248 447
146.1059 1152 71
147.0811 4232 261
147.1173 4192 258
148.0853 564 34
148.1215 728 44
149.0961 2764 170
149.1335 1068 65
150.102 328 20
151.0747 328 20
151.1141 444 27
153.091 1404 86
155.0862 1968 121
156.0934 1196 73
157.102 6412 396
159.0809 1860 114
159.1172 6020 371
160.121 712 43
161.0964 4452 275
161.1336 1488 91
162.1009 620 38
163.1126 6924 427
165.0928 404 24
167.0854 768 47
168.0943 300 18
169.1016 3400 210
170.1062 460 28
171.0818 1132 69
171.1176 9004 556
172.12 1584 97
173.0969 3964 244
173.1334 3404 210
174.1012 452 27
175.1124 6640 410
175.1483 520 32
176.1155 760 46
177.1289 2124 131
178.131 304 18
179.1077 608 37
181.1023 1600 98
182.1079 712 43
183.0789 308 19
183.1178 2768 170
184.122 696 42
185.0981 1232 76
185.1336 3468 214
186.1382 568 35
187.1124 2732 168
187.1496 1820 112
188.1149 756 46
188.153 404 24
189.1279 4320 266
190.1317 628 38
191.1095 360 22
191.1434 456 28
193.103 584 36
193.1234 2240 138
194.1105 360 22
195.1175 2344 144
196.1253 592 36
197.0974 736 45
197.1338 3412 210
198.1375 1044 64
199.112 1200 74
199.1491 852 52
201.1278 2544 157
201.1638 708 43
202.1335 416 25
203.1088 560 34
203.1436 964 59
205.1229 592 36
207.1187 960 59
207.1382 740 45
208.127 548 33
209.133 2368 146
210.1404 980 60
211.1128 956 59
211.1501 2956 182
212.1188 492 30
212.1518 540 33
213.1293 1128 69
213.1641 1244 76
214.1336 320 19
215.1065 312 19
215.1443 2388 147
216.1461 304 18
219.118 372 22
219.1389 1044 64
221.1319 728 44
223.1147 428 26
223.1508 2728 168
224.1574 520 32
225.1304 852 52
225.1645 1732 106
226.136 388 23
227.1442 2148 132
227.1796 436 26
229.1244 348 21
229.1606 3396 209
230.1643 484 29
233.1342 488 30
233.1548 1056 65
235.1501 1484 91
236.1542 496 30
237.1287 1048 64
237.1651 908 56
238.136 320 19
238.1742 328 20
239.1443 1308 80
239.1805 520 32
240.1513 436 26
241.1595 2528 156
242.1644 784 48
243.1383 544 33
243.1748 1568 96
244.1789 316 19
245.1549 1176 72
247.1488 340 21
247.1687 576 35
249.165 1028 63
250.1716 420 25
251.1439 1032 63
251.1802 2240 138
252.1473 336 20
252.1853 536 33
253.1608 2368 146
253.1979 1416 87
254.1696 548 33
254.2004 376 23
255.1418 424 26
255.1746 1112 68
256.177 348 21
259.1719 424 26
263.1805 732 45
265.1603 1428 88
265.198 1492 92
266.1683 340 21
266.2006 396 24
267.1761 2644 163
268.1799 920 56
269.1909 4480 276
270.1951 952 58
271.1712 1948 120
271.2061 1324 81
272.2137 328 20
275.1829 2004 123
278.1692 364 22
281.1919 1996 123
282.2011 348 21
283.1683 668 41
283.208 1328 82
285.1858 968 59
286.192 336 20
287.2028 508 31
293.191 5244 323
294.1932 1272 78
299.2028 552 34
301.1762 364 22
303.199 384 23
311.2022 5768 356
312.2053 1356 83
314.1902 440 27
329.2132 10536 650
330.2176 2348 145
347.2237 3944 243
//
