ACCESSION: MSBNK-Athens_Univ-AU218305
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 8.650 min
AC$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$SPLASH: splash10-00gi-0900000000-2ec9e62e392a282f6de4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0554 C9H7+ 1 115.0542 10.1
116.0598 C9H8+ 1 116.0621 -19.81
117.0699 C9H9+ 1 117.0699 0.11
119.0857 C9H11+ 1 119.0855 1.79
121.0652 C8H9O+ 1 121.0648 3.25
121.1005 C9H13+ 1 121.1012 -5.69
123.0806 C8H11O+ 1 123.0804 1.67
128.0624 C10H8+ 1 128.0621 2.76
129.0702 C10H9+ 1 129.0699 2.35
130.0776 C10H10+ 1 130.0777 -0.44
131.0507 C9H7O+ 1 131.0491 12.05
131.0859 C10H11+ 1 131.0855 2.58
132.0577 C9H8O+ 1 132.057 5.79
133.0638 C9H9O+ 1 133.0648 -7.25
133.1018 C10H13+ 1 133.1012 4.65
134.072 C9H10O+ 1 134.0726 -4.95
135.0812 C9H11O+ 1 135.0804 5.61
135.1177 C10H15+ 1 135.1168 6.44
137.0972 C9H13O+ 1 137.0961 7.74
141.07 C11H9+ 1 141.0699 0.68
142.078 C11H10+ 1 142.0777 1.76
143.0856 C11H11+ 1 143.0855 0.39
144.0922 C11H12+ 1 144.0934 -7.95
145.0649 C10H9O+ 1 145.0648 0.77
145.1013 C11H13+ 1 145.1012 1
146.0727 C10H10O+ 1 146.0726 0.55
147.081 C10H11O+ 1 147.0804 3.68
147.1164 C11H15+ 1 147.1168 -2.83
148.0892 C10H12O+ 1 148.0883 6.17
148.1225 C11H16+ 1 148.1247 -14.35
149.0971 C10H13O+ 1 149.0961 6.75
153.0694 C12H9+ 1 153.0699 -3.43
154.0768 C12H10+ 1 154.0777 -5.74
155.0861 C12H11+ 1 155.0855 3.63
156.094 C12H12+ 1 156.0934 4.1
157.1009 C12H13+ 1 157.1012 -2.08
158.0742 C11H10O+ 1 158.0726 10.25
158.1064 C12H14+ 1 158.109 -16.28
159.0812 C11H11O+ 1 159.0804 4.87
159.1166 C12H15+ 1 159.1168 -1.34
160.09 C11H12O+ 1 160.0883 11.13
160.1226 C12H16+ 1 160.1247 -12.77
161.0961 C11H13O+ 1 161.0961 0.12
161.1339 C12H17+ 1 161.1325 8.54
163.1123 C11H15O+ 1 163.1117 3.36
164.1162 C11H16O+ 1 164.1196 -20.26
165.0702 C13H9+ 1 165.0699 2.02
166.0775 C13H10+ 1 166.0777 -1.21
167.0854 C13H11+ 1 167.0855 -0.91
168.093 C13H12+ 1 168.0934 -2.09
169.1013 C13H13+ 1 169.1012 0.98
170.1074 C13H14+ 1 170.109 -9.3
171.0814 C12H11O+ 1 171.0804 5.52
171.1174 C13H15+ 1 171.1168 3.32
172.0876 C12H12O+ 1 172.0883 -3.9
172.1229 C13H16+ 1 172.1247 -10.08
173.0965 C12H13O+ 1 173.0961 2.27
173.1329 C13H17+ 1 173.1325 2.34
174.1046 C12H14O+ 1 174.1039 3.94
175.1132 C12H15O+ 1 175.1117 8.46
178.08 C14H10+ 1 178.0777 12.81
179.0851 C14H11+ 1 179.0855 -2.55
180.094 C14H12+ 1 180.0934 3.64
181.1025 C14H13+ 1 181.1012 7.17
182.1081 C14H14+ 1 182.109 -4.9
183.1176 C14H15+ 1 183.1168 4.37
184.122 C14H16+ 1 184.1247 -14.32
185.0954 C13H13O+ 1 185.0961 -3.64
185.1347 C14H17+ 1 185.1325 11.98
186.1397 C14H18+ 1 186.1403 -3.21
187.1124 C13H15O+ 1 187.1117 3.38
187.1488 C14H19+ 1 187.1481 3.39
188.1194 C13H16O+ 1 188.1196 -0.91
189.1281 C13H17O+ 1 189.1274 3.82
191.085 C15H11+ 1 191.0855 -3.01
192.0922 C15H12+ 1 192.0934 -6.08
193.1007 C15H13+ 1 193.1012 -2.23
194.1096 C15H14+ 1 194.109 2.84
195.1174 C15H15+ 1 195.1168 2.7
196.1257 C15H16+ 1 196.1247 5.49
197.1003 C14H13O+ 1 197.0961 21.38
197.1343 C15H17+ 1 197.1325 9.14
199.1128 C14H15O+ 1 199.1117 5.3
199.1468 C15H19+ 1 199.1481 -6.68
201.1288 C14H17O+ 1 201.1274 7.14
205.1003 C16H13+ 1 205.1012 -4.06
206.1096 C16H14+ 1 206.109 2.97
207.1187 C16H15+ 1 207.1168 9.04
208.1224 C16H16+ 1 208.1247 -10.83
209.1332 C16H17+ 1 209.1325 3.53
210.1416 C16H18+ 1 210.1403 6.01
211.1136 C15H15O+ 1 211.1117 8.97
211.1486 C16H19+ 1 211.1481 2.11
212.1211 C15H16O+ 1 212.1196 7.06
213.1273 C15H17O+ 1 213.1274 -0.63
214.1362 C15H18O+ 1 214.1352 4.75
219.1186 C17H15+ 1 219.1168 8.18
221.1324 C17H17+ 1 221.1325 -0.37
222.142 C17H18+ 1 222.1403 7.57
223.147 C17H19+ 1 223.1481 -5.15
224.1201 C16H16O+ 1 224.1196 2.32
227.1436 C16H19O+ 1 227.143 2.55
228.1512 C16H20O+ 1 228.1509 1.4
240.1514 C17H20O+ 1 240.1509 2.42
283.1712 C19H23O2+ 1 283.1693 6.86
299.1647 C19H23O3+ 1 299.1642 1.64
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
115.0554 2496 281
116.0598 856 96
117.0699 2420 272
119.0857 3820 430
121.0652 8872 999
121.1005 1184 133
123.0806 4232 476
128.0624 4676 526
129.0702 5156 580
130.0776 1824 205
131.0507 364 40
131.0859 5788 651
132.0577 300 33
133.0638 1084 122
133.1018 3956 445
134.072 384 43
135.0812 1820 204
135.1177 460 51
137.0972 316 35
141.07 3188 358
142.078 3504 394
143.0856 5724 644
144.0922 1236 139
145.0649 1280 144
145.1013 6248 703
146.0727 760 85
147.081 2824 317
147.1164 2408 271
148.0892 1288 145
148.1225 316 35
149.0971 1424 160
153.0694 1120 126
154.0768 956 107
155.0861 3800 427
156.094 3032 341
157.1009 3884 437
158.0742 424 47
158.1064 1156 130
159.0812 1772 199
159.1166 3272 368
160.09 500 56
160.1226 536 60
161.0961 1792 201
161.1339 544 61
163.1123 5128 577
164.1162 432 48
165.0702 1092 122
166.0775 724 81
167.0854 1676 188
168.093 1392 156
169.1013 2828 318
170.1074 1184 133
171.0814 756 85
171.1174 3656 411
172.0876 432 48
172.1229 300 33
173.0965 1624 182
173.1329 1264 142
174.1046 696 78
175.1132 1480 166
178.08 460 51
179.0851 1420 159
180.094 768 86
181.1025 1936 217
182.1081 1096 123
183.1176 1700 191
184.122 396 44
185.0954 556 62
185.1347 1092 122
186.1397 560 63
187.1124 728 81
187.1488 536 60
188.1194 444 49
189.1281 1232 138
191.085 316 35
192.0922 424 47
193.1007 1024 115
194.1096 740 83
195.1174 1488 167
196.1257 800 90
197.1003 496 55
197.1343 1576 177
199.1128 524 59
199.1468 532 59
201.1288 444 49
205.1003 496 55
206.1096 388 43
207.1187 756 85
208.1224 396 44
209.1332 824 92
210.1416 396 44
211.1136 440 49
211.1486 748 84
212.1211 380 42
213.1273 572 64
214.1362 532 59
219.1186 372 41
221.1324 592 66
222.142 356 40
223.147 840 94
224.1201 316 35
227.1436 476 53
228.1512 480 54
240.1514 304 34
283.1712 352 39
299.1647 456 51
//
