ACCESSION: MSBNK-Athens_Univ-AU218302
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 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$CHROMATOGRAPHY: RETENTION_TIME 8.633 min
AC$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 347.2243
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$SPLASH: splash10-0002-0459000000-e31660ef75e29d9d9d78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0855 C9H11+ 1 119.0855 0.04
121.0652 C8H9O+ 1 121.0648 3.72
121.1012 C9H13+ 1 121.1012 0.3
123.081 C8H11O+ 1 123.0804 4.21
129.0701 C10H9+ 1 129.0699 1.78
131.0858 C10H11+ 1 131.0855 2.36
133.101 C10H13+ 1 133.1012 -1.45
135.081 C9H11O+ 1 135.0804 3.89
135.1174 C10H15+ 1 135.1168 4.43
136.0851 C9H12O+ 1 136.0883 -23.21
137.0963 C9H13O+ 1 137.0961 1.32
143.0844 C11H11+ 1 143.0855 -8.08
145.1013 C11H13+ 1 145.1012 0.72
147.0808 C10H11O+ 1 147.0804 2.26
147.1177 C11H15+ 1 147.1168 6.02
149.0963 C10H13O+ 1 149.0961 1.65
149.134 C11H17+ 1 149.1325 9.89
151.1114 C10H15O+ 1 151.1117 -2.39
153.091 C9H13O2+ 1 153.091 -0.05
155.0856 C12H11+ 1 155.0855 0.55
157.1013 C12H13+ 1 157.1012 0.81
159.0808 C11H11O+ 1 159.0804 2.18
159.1167 C12H15+ 1 159.1168 -0.51
161.0964 C11H13O+ 1 161.0961 1.84
161.1332 C12H17+ 1 161.1325 4.49
162.1002 C11H14O+ 1 162.1039 -22.65
163.1122 C11H15O+ 1 163.1117 3.07
164.1157 C11H16O+ 1 164.1196 -23.44
169.1014 C13H13+ 1 169.1012 1.07
171.0823 C12H11O+ 1 171.0804 10.61
171.1173 C13H15+ 1 171.1168 2.73
173.097 C12H13O+ 1 173.0961 5.48
173.1327 C13H17+ 1 173.1325 1.27
174.101 C12H14O+ 1 174.1039 -16.66
175.112 C12H15O+ 1 175.1117 1.48
176.1153 C12H16O+ 1 176.1196 -24.44
177.1283 C12H17O+ 1 177.1274 5.06
179.109 C11H15O2+ 1 179.1067 13.27
181.1012 C14H13+ 1 181.1012 -0.05
183.1175 C14H15+ 1 183.1168 3.51
185.0983 C13H13O+ 1 185.0961 11.75
185.1334 C14H17+ 1 185.1325 5.12
186.136 C14H18+ 1 186.1403 -23.18
187.112 C13H15O+ 1 187.1117 1.21
187.1491 C14H19+ 1 187.1481 5.29
188.1162 C13H16O+ 1 188.1196 -18.15
189.1281 C13H17O+ 1 189.1274 3.49
191.1446 C13H19O+ 1 191.143 8.09
193.1229 C12H17O2+ 1 193.1223 3.27
194.1267 C12H18O2+ 1 194.1301 -17.85
195.1184 C15H15+ 1 195.1168 8.19
195.1389 C12H19O2+ 1 195.138 4.76
197.0971 C14H13O+ 1 197.0961 5.08
197.1339 C15H17+ 1 197.1325 7.22
199.1131 C14H15O+ 1 199.1117 7.03
199.1474 C15H19+ 1 199.1481 -3.77
201.1279 C14H17O+ 1 201.1274 2.41
201.1671 C15H21+ 1 201.1638 16.27
203.107 C13H15O2+ 1 203.1067 1.75
203.1439 C14H19O+ 1 203.143 4.34
205.1232 C13H17O2+ 1 205.1223 4.26
207.1383 C13H19O2+ 1 207.138 1.63
209.1334 C16H17+ 1 209.1325 4.45
210.1363 C16H18+ 1 210.1403 -18.93
211.1132 C15H15O+ 1 211.1117 6.72
211.149 C16H19+ 1 211.1481 3.98
213.1294 C15H17O+ 1 213.1274 9.62
213.1646 C16H21+ 1 213.1638 3.84
215.1445 C15H19O+ 1 215.143 6.61
219.1398 C14H19O2+ 1 219.138 8.48
223.1484 C17H19+ 1 223.1481 1.19
225.1305 C16H17O+ 1 225.1274 13.59
225.1647 C17H21+ 1 225.1638 4.19
227.144 C16H19O+ 1 227.143 4.29
229.1241 C15H17O2+ 1 229.1223 7.62
229.159 C16H21O+ 1 229.1587 1.2
230.1621 C16H22O+ 1 230.1665 -19.38
233.1349 C18H17+ 1 233.1325 10.21
233.1546 C15H21O2+ 1 233.1536 4.21
234.158 C15H22O2+ 1 234.1614 -14.87
235.1482 C18H19+ 1 235.1481 0.12
237.1297 C17H17O+ 1 237.1274 9.72
237.1637 C18H21+ 1 237.1638 -0.25
239.1441 C17H19O+ 1 239.143 4.42
239.2408 C16H31O+ 1 239.2369 15.93
241.1599 C17H21O+ 1 241.1587 4.94
242.1647 C17H22O+ 1 242.1665 -7.7
243.1753 C17H23O+ 1 243.1743 3.84
245.1543 C16H21O2+ 1 245.1536 2.75
247.1694 C16H23O2+ 1 247.1693 0.52
249.1646 C19H21+ 1 249.1638 3.37
251.148 C18H19O+ 1 251.143 19.75
251.1804 C19H23+ 1 251.1794 4.05
252.1841 C19H24+ 1 252.1873 -12.57
253.1595 C18H21O+ 1 253.1587 3.23
253.1963 C19H25+ 1 253.1951 4.85
254.1644 C18H22O+ 1 254.1665 -8.52
254.2061 C19H26+ 1 254.2029 12.4
255.1755 C18H23O+ 1 255.1743 4.38
256.1795 C18H24O+ 1 256.1822 -10.56
259.1728 C17H23O2+ 1 259.1693 13.76
263.1795 C20H23+ 1 263.1794 0.37
265.1607 C19H21O+ 1 265.1587 7.7
265.1966 C20H25+ 1 265.1951 5.92
266.2006 C20H26+ 1 266.2029 -8.63
267.1766 C19H23O+ 1 267.1743 8.4
269.1555 C18H21O2+ 1 269.1536 7.02
269.1925 C19H25O+ 1 269.19 9.29
270.1944 C18[13]CH25O+ 1 270.1939 1.77
271.1702 C18H23O2+ 1 271.1693 3.53
271.2084 C19H27O+ 1 271.2056 10.32
272.1733 C18H24O2+ 1 272.1771 -13.9
272.2108 C19H28O+ 1 272.2135 -9.81
275.1798 C21H23+ 1 275.1794 1.42
276.1883 C21H24+ 1 276.1873 3.71
281.1909 C20H25O+ 1 281.19 3.18
282.1924 C20H26O+ 1 282.1978 -19.17
283.1712 C19H23O2+ 1 283.1693 6.73
283.2067 C20H27O+ 1 283.2056 3.73
284.2082 C20H28O+ 1 284.2135 -18.56
285.1859 C19H25O2+ 1 285.1849 3.47
287.2046 C19H27O2+ 1 287.2006 14.05
293.1915 C21H25O+ 1 293.19 5.15
294.1948 C20[13]CH25O+ 1 294.1939 2.94
295.1974 C17H27O4+ 1 295.1904 23.64
299.202 C20H27O2+ 1 299.2006 4.94
300.2071 C20H28O2+ 1 300.2084 -4.12
301.1861 C19H25O3+ 1 301.1798 21.01
303.1986 C19H27O3+ 1 303.1955 10.27
311.2028 C21H27O2+ 1 311.2006 7.36
312.2059 C21H28O2+ 1 312.2084 -7.93
313.2096 C20[13]CH28O2+ 1 313.2123 -8.52
329.2134 C21H29O3+ 1 329.2111 7.01
330.2169 C21H30O3+ 1 330.2189 -6.23
331.2208 C20[13]CH30O3+ 1 331.2228 -6.24
347.2242 C21H31O4+ 1 347.2217 7.3
348.2273 C20[13]CH31O4+ 1 348.2256 4.85
349.2296 C19[13]C2H31O4+ 1 349.2289 1.93
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
119.0855 1512 17
121.0652 13000 148
121.1012 700 7
123.081 4472 50
129.0701 680 7
131.0858 1436 16
133.101 2232 25
135.081 3848 43
135.1174 1224 13
136.0851 556 6
137.0963 1440 16
143.0844 1324 15
145.1013 2644 30
147.0808 2572 29
147.1177 1784 20
149.0963 1428 16
149.134 1024 11
151.1114 476 5
153.091 876 9
155.0856 612 6
157.1013 2632 29
159.0808 1052 11
159.1167 2456 27
161.0964 3280 37
161.1332 832 9
162.1002 472 5
163.1122 5104 58
164.1157 536 6
169.1014 1636 18
171.0823 600 6
171.1173 3668 41
173.097 1780 20
173.1327 1392 15
174.101 476 5
175.112 4600 52
176.1153 456 5
177.1283 1784 20
179.109 640 7
181.1012 524 5
183.1175 1360 15
185.0983 764 8
185.1334 2148 24
186.136 672 7
187.112 3768 42
187.1491 1072 12
188.1162 748 8
189.1281 3380 38
191.1446 520 5
193.1229 4344 49
194.1267 716 8
195.1184 1144 13
195.1389 1140 12
197.0971 580 6
197.1339 2028 23
199.1131 1072 12
199.1474 508 5
201.1279 2032 23
201.1671 496 5
203.107 528 6
203.1439 1160 13
205.1232 584 6
207.1383 1560 17
209.1334 1472 16
210.1363 440 5
211.1132 688 7
211.149 2804 31
213.1294 816 9
213.1646 464 5
215.1445 1892 21
219.1398 896 10
223.1484 1668 19
225.1305 888 10
225.1647 668 7
227.144 1520 17
229.1241 968 11
229.159 3920 44
230.1621 724 8
233.1349 472 5
233.1546 1992 22
234.158 624 7
235.1482 1432 16
237.1297 996 11
237.1637 516 5
239.1441 1560 17
239.2408 716 8
241.1599 3232 36
242.1647 680 7
243.1753 1764 20
245.1543 1440 16
247.1694 1700 19
249.1646 1032 11
251.148 1112 12
251.1804 1808 20
252.1841 716 8
253.1595 4124 47
253.1963 868 9
254.1644 800 9
254.2061 624 7
255.1755 1332 15
256.1795 556 6
259.1728 636 7
263.1795 960 10
265.1607 1288 14
265.1966 2980 33
266.2006 596 6
267.1766 2296 26
269.1555 700 7
269.1925 7760 88
270.1944 1428 16
271.1702 1928 21
271.2084 2844 32
272.1733 584 6
272.2108 728 8
275.1798 2544 28
276.1883 864 9
281.1909 3984 45
282.1924 664 7
283.1712 1816 20
283.2067 1832 20
284.2082 604 6
285.1859 728 8
287.2046 680 7
293.1915 14632 166
294.1948 3492 39
295.1974 564 6
299.202 1932 22
300.2071 488 5
301.1861 584 6
303.1986 540 6
311.2028 20024 228
312.2059 5368 61
313.2096 644 7
329.2134 49900 568
330.2169 9616 109
331.2208 1336 15
347.2242 87652 999
348.2273 20252 230
349.2296 2992 34
//
