ACCESSION: MSBNK-Athens_Univ-AU239303
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 30 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 2393
CH$NAME: Cortisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1936740
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-06-5
CH$LINK: CHEBI
16962
CH$LINK: KEGG
C00762
CH$LINK: LIPIDMAPS
LMST02030090
CH$LINK: PUBCHEM
CID:222786
CH$LINK: INCHIKEY
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
193441
CH$LINK: COMPTOX
DTXSID5022857
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.336 min
AC$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 361.2007
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-03di-0962000000-5d1f61be4008a7e7bc12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0527 C9H7+ 1 115.0542 -13.43
117.0694 C9H9+ 1 117.0699 -4.22
119.0854 C9H11+ 1 119.0855 -0.65
120.0896 C8[13]CH11+ 1 120.0894 1.42
121.0638 C8H9O+ 1 121.0648 -7.91
121.1006 C9H13+ 1 121.1012 -4.41
122.0659 C7[13]CH9O+ 1 122.0687 -23.04
123.0795 C8H11O+ 1 123.0804 -7.85
128.061 C10H8+ 1 128.0621 -8.49
129.0675 C10H9+ 1 129.0699 -18.23
131.0839 C10H11+ 1 131.0855 -12.74
133.0644 C9H9O+ 1 133.0648 -2.83
133.1004 C10H13+ 1 133.1012 -6.03
135.079 C9H11O+ 1 135.0804 -10.41
135.1151 C10H15+ 1 135.1168 -12.61
136.0836 C8[13]CH11O+ 1 136.0843 -5.41
136.1179 C9[13]CH15+ 1 136.1207 -20.45
137.0581 C8H9O2+ 1 137.0597 -11.93
137.0939 C9H13O+ 1 137.0961 -15.66
139.0744 C8H11O2+ 1 139.0754 -6.83
143.0845 C11H11+ 1 143.0855 -6.88
144.0878 C10[13]CH11+ 1 144.0894 -11.25
145.064 C10H9O+ 1 145.0648 -5.29
145.0995 C11H13+ 1 145.1012 -11.5
146.1034 C10[13]CH13+ 1 146.1051 -11.79
147.0795 C10H11O+ 1 147.0804 -6.2
147.1152 C11H15+ 1 147.1168 -11.32
148.0857 C10H12O+ 1 148.0883 -17.51
149.0944 C10H13O+ 1 149.0961 -11.04
151.0742 C9H11O2+ 1 151.0754 -7.45
151.1109 C10H15O+ 1 151.1117 -5.29
153.0886 C9H13O2+ 1 153.091 -15.56
155.0833 C12H11+ 1 155.0855 -14.66
157.0999 C12H13+ 1 157.1012 -8.1
159.0795 C11H11O+ 1 159.0804 -6.05
159.1154 C12H15+ 1 159.1168 -8.82
161.0581 C10H9O2+ 1 161.0597 -9.79
161.0949 C11H13O+ 1 161.0961 -7.35
161.1314 C12H17+ 1 161.1325 -6.37
162.099 C10[13]CH13O+ 1 162.1 -6.27
163.1106 C11H15O+ 1 163.1117 -7.19
164.1144 C10[13]CH15O+ 1 164.1156 -7.68
165.089 C10H13O2+ 1 165.091 -12
167.0832 C13H11+ 1 167.0855 -14.06
169.0999 C13H13+ 1 169.1012 -7.43
171.0797 C12H11O+ 1 171.0804 -4.46
171.1158 C13H15+ 1 171.1168 -5.9
172.121 C12[13]CH15+ 1 172.1207 1.75
173.0949 C12H13O+ 1 173.0961 -7.12
173.1317 C13H17+ 1 173.1325 -4.61
174.1004 C11[13]CH13O+ 1 174.1 2.59
175.0742 C11H11O2+ 1 175.0754 -6.75
175.1106 C12H15O+ 1 175.1117 -6.29
177.0891 C11H13O2+ 1 177.091 -10.67
177.1254 C12H17O+ 1 177.1274 -11.2
179.0896 C7H15O5+ 2 179.0914 -9.99
179.1054 C11H15O2+ 1 179.1067 -6.85
181.0841 C10H13O3+ 1 181.0859 -9.8
181.0983 C14H13+ 1 181.1012 -16.03
182.105 C14H14+ 1 182.109 -22.08
183.0791 C13H11O+ 1 183.0804 -7.18
183.1158 C14H15+ 1 183.1168 -5.76
184.1194 C13[13]CH15+ 1 184.1207 -7.12
185.0941 C13H13O+ 1 185.0961 -10.5
185.1317 C14H17+ 1 185.1325 -4.32
186.0998 C13H14O+ 1 186.1039 -22.19
187.0739 C12H11O2+ 1 187.0754 -7.73
187.1108 C13H15O+ 1 187.1117 -4.85
187.1456 C14H19+ 1 187.1481 -13.55
188.1146 C12[13]CH15O+ 1 188.1156 -5.54
189.0896 C12H13O2+ 1 189.091 -7.52
189.1263 C13H17O+ 1 189.1274 -5.68
190.093 C11[13]CH13O2+ 1 190.0949 -10.2
191.1065 C12H15O2+ 1 191.1067 -0.78
193.1017 C15H13+ 1 193.1012 2.63
194.1052 C15H14+ 1 194.109 -19.59
195.1159 C15H15+ 1 195.1168 -4.58
196.1173 C14[13]CH15+ 1 196.1207 -17.48
197.0957 C14H13O+ 1 197.0961 -2.04
197.132 C15H17+ 1 197.1325 -2.45
198.1001 C14H14O+ 1 198.1039 -19.4
199.1109 C14H15O+ 1 199.1117 -4.18
199.1481 C15H19+ 1 199.1481 0.03
200.1114 C13[13]CH15O+ 1 200.1156 -21.14
201.0913 C13H13O2+ 1 201.091 1.6
201.126 C14H17O+ 1 201.1274 -6.82
203.1055 C13H15O2+ 1 203.1067 -5.93
203.142 C14H19O+ 1 203.143 -5.11
205.1015 C16H13+ 1 205.1012 1.59
205.1201 C13H17O2+ 1 205.1223 -10.7
207.102 C12H15O3+ 1 207.1016 1.87
207.1153 C16H15+ 1 207.1168 -7.22
209.0971 C15H13O+ 1 209.0961 5.03
209.1323 C16H17+ 1 209.1325 -0.85
210.1357 C16H18+ 1 210.1403 -21.72
211.1112 C15H15O+ 1 211.1117 -2.62
211.1469 C16H19+ 1 211.1481 -6.03
212.1124 C14[13]CH15O+ 1 212.1156 -15.08
213.1267 C15H17O+ 1 213.1274 -3.16
213.1633 C16H21+ 1 213.1638 -2.35
214.1298 C14[13]CH17O+ 1 214.1313 -6.98
215.1052 C14H15O2+ 1 215.1067 -6.63
215.1411 C15H19O+ 1 215.143 -9.05
217.1229 C14H17O2+ 1 217.1223 2.8
219.1172 C17H15+ 1 219.1168 1.66
221.1312 C17H17+ 1 221.1325 -5.67
223.1101 C16H15O+ 1 223.1117 -7.49
223.1463 C17H19+ 1 223.1481 -8.25
224.154 C16[13]CH19+ 1 224.152 8.94
225.1262 C16H17O+ 1 225.1274 -5.33
225.1637 C17H21+ 1 225.1638 -0.41
226.1313 C15[13]CH17O+ 1 226.1313 -0.16
226.1667 C16[13]CH21+ 1 226.1677 -4.18
227.1046 C15H15O2+ 1 227.1067 -9.07
227.142 C16H19O+ 1 227.143 -4.76
228.1476 C16H20O+ 1 228.1509 -14.24
229.1211 C15H17O2+ 1 229.1223 -5.1
229.1577 C16H21O+ 1 229.1587 -4.27
231.1361 C15H19O2+ 1 231.138 -8.07
232.1247 C18H16+ 2 232.1247 0.38
233.1338 C18H17+ 2 233.1325 5.88
235.1473 C18H19+ 1 235.1481 -3.63
237.1257 C17H17O+ 1 237.1274 -7.2
237.1627 C18H21+ 1 237.1638 -4.42
238.1666 C18H22+ 1 238.1716 -20.95
239.1421 C17H19O+ 1 239.143 -4.08
239.1789 C18H23+ 1 239.1794 -2.05
240.1463 C16[13]CH19O+ 1 240.1469 -2.67
240.1856 C17[13]CH23+ 1 240.1833 9.46
241.1211 C16H17O2+ 1 241.1223 -4.84
241.1579 C17H21O+ 1 241.1587 -3.16
242.1285 C15[13]CH17O2+ 1 242.1262 9.32
242.1639 C17H22O+ 1 242.1665 -10.83
243.137 C16H19O2+ 1 243.138 -3.75
243.1757 C17H23O+ 1 243.1743 5.46
244.1423 C15[13]CH19O2+ 1 244.1419 2
244.1733 C16[13]CH23O+ 1 244.1782 -20.2
245.1535 C16H21O2+ 1 245.1536 -0.57
247.1487 C19H19+ 2 247.1481 2.21
249.1288 C18H17O+ 1 249.1274 5.52
249.1628 C19H21+ 1 249.1638 -3.8
250.133 C18H18O+ 1 250.1352 -8.82
251.1419 C18H19O+ 1 251.143 -4.65
251.1771 C19H23+ 1 251.1794 -9.25
252.1494 C18H20O+ 1 252.1509 -5.86
253.1586 C18H21O+ 1 253.1587 -0.49
255.1356 C17H19O2+ 1 255.138 -9.23
255.1742 C18H23O+ 1 255.1743 -0.48
256.181 C18H24O+ 1 256.1822 -4.69
257.152 C17H21O2+ 1 257.1536 -6.1
257.1882 C18H25O+ 1 257.19 -7.13
258.1601 C17H22O2+ 1 258.1614 -5.15
259.1648 C16[13]CH22O2+ 1 259.1653 -2.03
261.1489 C16H21O3+ 1 261.1485 1.31
261.1653 C20H21+ 2 261.1638 6.01
263.1408 C19H19O+ 1 263.143 -8.65
264.1554 C19H20O+ 1 264.1509 16.99
265.1579 C19H21O+ 1 265.1587 -3.02
266.162 C19H22O+ 1 266.1665 -17.15
267.1401 C18H19O2+ 1 267.138 8.08
267.1729 C19H23O+ 1 267.1743 -5.21
268.1421 C18H20O2+ 1 268.1458 -13.86
268.1782 C18[13]CH23O+ 1 268.1782 -0.04
269.1544 C18H21O2+ 1 269.1536 3.06
269.1918 C19H25O+ 1 269.19 6.9
271.1697 C18H23O2+ 1 271.1693 1.55
277.1589 C20H21O+ 1 277.1587 0.9
279.173 C20H23O+ 1 279.1743 -4.93
280.1761 C19[13]CH23O+ 1 280.1782 -7.52
281.1543 C19H21O2+ 1 281.1536 2.61
282.1609 C19H22O2+ 1 282.1614 -1.75
283.1689 C19H23O2+ 1 283.1693 -1.15
284.1751 C19H24O2+ 1 284.1771 -7.1
285.1498 C18H21O3+ 1 285.1485 4.6
285.1832 C19H25O2+ 1 285.1849 -5.97
286.1875 C18[13]CH25O2+ 1 286.1888 -4.41
289.157 C21H21O+ 1 289.1587 -5.8
295.1693 C20H23O2+ 1 295.1693 0.19
296.1725 C20H24O2+ 1 296.1771 -15.45
297.1842 C20H25O2+ 1 297.1849 -2.52
298.1905 C19[13]CH25O2+ 1 298.1888 5.53
299.1628 C19H23O3+ 1 299.1642 -4.52
300.1698 C19H24O3+ 1 300.172 -7.33
301.1791 C19H25O3+ 1 301.1798 -2.41
302.1835 C18[13]CH25O3+ 1 302.1837 -0.83
303.1592 C18H23O4+ 1 303.1591 0.22
307.1702 C21H23O2+ 1 307.1693 3.14
308.1742 C20[13]CH23O2+ 1 308.1732 3.43
313.1792 C20H25O3+ 1 313.1798 -2.1
314.1812 C19[13]CH25O3+ 1 314.1837 -7.99
315.1947 C20H27O3+ 1 315.1955 -2.49
316.1972 C20H28O3+ 1 316.2033 -19.41
317.1754 C19H25O4+ 1 317.1747 2.05
325.1795 C21H25O3+ 1 325.1798 -1.08
326.1831 C20[13]CH25O3+ 1 326.1837 -2.03
343.1895 C21H27O4+ 1 343.1904 -2.63
344.1932 C20[13]CH27O4+ 1 344.1943 -3.05
345.1998 C21H29O4+ 1 345.206 -17.97
361.2004 C21H29O5+ 1 361.201 -1.42
362.2039 C20[13]CH29O5+ 1 362.2049 -2.54
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
115.0527 648 9
117.0694 384 5
119.0854 2740 41
120.0896 396 6
121.0638 8004 121
121.1006 1380 20
122.0659 860 13
123.0795 1800 27
128.061 576 8
129.0675 752 11
131.0839 1560 23
133.0644 1080 16
133.1004 1672 25
135.079 4240 64
135.1151 3560 54
136.0836 532 8
136.1179 480 7
137.0581 344 5
137.0939 748 11
139.0744 2796 42
143.0845 2188 33
144.0878 388 5
145.064 1244 18
145.0995 8572 130
146.1034 1444 21
147.0795 4440 67
147.1152 1044 15
148.0857 1556 23
149.0944 2012 30
151.0742 812 12
151.1109 452 6
153.0886 920 13
155.0833 1024 15
157.0999 2340 35
159.0795 2068 31
159.1154 1404 21
161.0581 428 6
161.0949 4784 72
161.1314 520 7
162.099 960 14
163.1106 65836 999
164.1144 8612 130
165.089 828 12
167.0832 492 7
169.0999 1608 24
171.0797 1456 22
171.1158 2344 35
172.121 456 6
173.0949 3064 46
173.1317 756 11
174.1004 464 7
175.0742 428 6
175.1106 1960 29
177.0891 1016 15
177.1254 464 7
179.0896 372 5
179.1054 876 13
181.0841 408 6
181.0983 1524 23
182.105 456 6
183.0791 724 10
183.1158 2048 31
184.1194 420 6
185.0941 1476 22
185.1317 1256 19
186.0998 540 8
187.0739 500 7
187.1108 2368 35
187.1456 456 6
188.1146 472 7
189.0896 2060 31
189.1263 2176 33
190.093 364 5
191.1065 1432 21
193.1017 456 6
194.1052 404 6
195.1159 1920 29
196.1173 360 5
197.0957 980 14
197.132 1588 24
198.1001 340 5
199.1109 2324 35
199.1481 580 8
200.1114 380 5
201.0913 580 8
201.126 1192 18
203.1055 1176 17
203.142 804 12
205.1015 648 9
205.1201 732 11
207.102 728 11
207.1153 1284 19
209.0971 440 6
209.1323 1256 19
210.1357 408 6
211.1112 1656 25
211.1469 1056 16
212.1124 436 6
213.1267 1664 25
213.1633 412 6
214.1298 364 5
215.1052 800 12
215.1411 1356 20
217.1229 836 12
219.1172 356 5
221.1312 1612 24
223.1101 1248 18
223.1463 1772 26
224.154 492 7
225.1262 2516 38
225.1637 1400 21
226.1313 628 9
226.1667 432 6
227.1046 500 7
227.142 1880 28
228.1476 524 7
229.1211 744 11
229.1577 432 6
231.1361 636 9
232.1247 460 6
233.1338 416 6
235.1473 936 14
237.1257 1704 25
237.1627 1436 21
238.1666 624 9
239.1421 4692 71
239.1789 1004 15
240.1463 812 12
240.1856 336 5
241.1211 1968 29
241.1579 4300 65
242.1285 340 5
242.1639 1432 21
243.137 1620 24
243.1757 2164 32
244.1423 376 5
244.1733 540 8
245.1535 340 5
247.1487 844 12
249.1288 708 10
249.1628 776 11
250.133 392 5
251.1419 596 9
251.1771 704 10
252.1494 408 6
253.1586 1696 25
255.1356 1040 15
255.1742 2348 35
256.181 1604 24
257.152 2112 32
257.1882 1712 25
258.1601 4420 67
259.1648 652 9
261.1489 816 12
261.1653 692 10
263.1408 892 13
264.1554 452 6
265.1579 4972 75
266.162 2152 32
267.1401 1384 21
267.1729 5644 85
268.1421 572 8
268.1782 940 14
269.1544 1284 19
269.1918 484 7
271.1697 952 14
277.1589 788 11
279.173 2572 39
280.1761 672 10
281.1543 1120 16
282.1609 368 5
283.1689 5336 80
284.1751 4512 68
285.1498 1168 17
285.1832 3564 54
286.1875 604 9
289.157 596 9
295.1693 1688 25
296.1725 704 10
297.1842 2028 30
298.1905 552 8
299.1628 5412 82
300.1698 2644 40
301.1791 5724 86
302.1835 1440 21
303.1592 756 11
307.1702 2284 34
308.1742 652 9
313.1792 2628 39
314.1812 636 9
315.1947 828 12
316.1972 352 5
317.1754 776 11
325.1795 3480 52
326.1831 636 9
343.1895 4592 69
344.1932 1404 21
345.1998 352 5
361.2004 17232 261
362.2039 4956 75
//
