ACCESSION: MSBNK-Athens_Univ-AU239306
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 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 Ramp 22.8-34.2 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$CHROMATOGRAPHY: RETENTION_TIME 7.339 min
AC$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$SPLASH: splash10-03di-0956000000-766159256fd8262772bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0539 C4H7+ 1 55.0542 -6.01
79.0534 C6H7+ 1 79.0542 -10.2
81.0696 C6H9+ 1 81.0699 -3.55
93.0693 C7H9+ 1 93.0699 -6.04
105.0691 C8H9+ 1 105.0699 -7.78
107.0857 C8H11+ 1 107.0855 1.99
117.0698 C9H9+ 1 117.0699 -1
119.0842 C9H11+ 1 119.0855 -10.73
121.0643 C8H9O+ 1 121.0648 -4.34
121.0995 C9H13+ 1 121.1012 -14.02
122.0662 C7[13]CH9O+ 1 122.0687 -20.63
123.0798 C8H11O+ 1 123.0804 -5.15
129.0692 C10H9+ 1 129.0699 -4.94
131.0844 C10H11+ 1 131.0855 -8.92
133.0645 C9H9O+ 1 133.0648 -2.27
133.1001 C10H13+ 1 133.1012 -8.26
135.0789 C9H11O+ 1 135.0804 -11.56
135.1155 C10H15+ 1 135.1168 -9.59
136.0846 C8[13]CH11O+ 1 136.0843 1.56
137.0597 C8H9O2+ 1 137.0597 -0.31
137.0939 C9H13O+ 1 137.0961 -15.66
139.0756 C8H11O2+ 1 139.0754 1.56
143.0851 C11H11+ 1 143.0855 -2.95
144.0891 C10[13]CH11+ 1 144.0894 -2.18
145.0643 C10H9O+ 1 145.0648 -3.1
145.1002 C11H13+ 1 145.1012 -6.7
146.1041 C10[13]CH13+ 1 146.1051 -6.52
147.079 C10H11O+ 1 147.0804 -10.13
147.1159 C11H15+ 1 147.1168 -6.05
148.085 C10H12O+ 1 148.0883 -22.31
149.0951 C10H13O+ 1 149.0961 -6.96
151.0734 C9H11O2+ 1 151.0754 -12.87
153.09 C9H13O2+ 1 153.091 -6.88
155.0838 C12H11+ 1 155.0855 -11.43
157.1003 C12H13+ 1 157.1012 -5.55
159.0791 C11H11O+ 1 159.0804 -8.54
159.1173 C12H15+ 1 159.1168 2.86
161.0582 C10H9O2+ 1 161.0597 -9.25
161.0951 C11H13O+ 1 161.0961 -6.12
162.1001 C10[13]CH13O+ 1 162.1 0.77
163.1107 C11H15O+ 1 163.1117 -6.67
164.1143 C10[13]CH15O+ 1 164.1156 -8.08
165.0893 C10H13O2+ 1 165.091 -10.06
165.1186 C9[13]C2H15O+ 1 165.119 -2.44
169.0997 C13H13+ 1 169.1012 -8.72
171.0798 C12H11O+ 1 171.0804 -3.91
171.1156 C13H15+ 1 171.1168 -7.21
173.0947 C12H13O+ 1 173.0961 -8.03
173.1313 C13H17+ 1 173.1325 -6.96
174.0999 C11[13]CH13O+ 1 174.1 -0.82
175.1101 C12H15O+ 1 175.1117 -9.56
177.089 C11H13O2+ 1 177.091 -11.21
179.1066 C11H15O2+ 1 179.1067 -0.21
181.0853 C10H13O3+ 1 181.0859 -3.6
181.0981 C14H13+ 1 181.1012 -16.93
182.1045 C14H14+ 1 182.109 -24.86
183.116 C14H15+ 1 183.1168 -4.7
184.1198 C13[13]CH15+ 1 184.1207 -4.85
185.0944 C13H13O+ 1 185.0961 -9.18
185.1314 C14H17+ 1 185.1325 -5.69
187.1102 C13H15O+ 1 187.1117 -8.17
189.0891 C12H13O2+ 1 189.091 -10.27
189.126 C13H17O+ 1 189.1274 -7.38
190.0947 C12H14O2+ 1 190.0988 -21.62
190.1315 C13H18O+ 1 190.1352 -19.62
191.1064 C12H15O2+ 1 191.1067 -1.18
193.1007 C15H13+ 1 193.1012 -2.31
193.1219 C12H17O2+ 1 193.1223 -2.14
195.1159 C15H15+ 1 195.1168 -4.6
197.0941 C14H13O+ 1 197.0961 -10.3
197.1311 C15H17+ 1 197.1325 -7.14
199.1115 C14H15O+ 1 199.1117 -1.2
199.1466 C15H19+ 1 199.1481 -7.68
201.0895 C13H13O2+ 1 201.091 -7.46
201.1282 C14H17O+ 1 201.1274 3.83
202.1323 C14H18O+ 1 202.1352 -14.66
203.106 C13H15O2+ 1 203.1067 -3.31
203.1406 C14H19O+ 1 203.143 -11.89
205.1026 C16H13+ 2 205.1012 6.88
206.1084 C16H14+ 1 206.109 -2.92
207.0986 C12H15O3+ 1 207.1016 -14.23
207.116 C16H15+ 1 207.1168 -3.97
209.1131 C12H17O3+ 1 209.1172 -19.68
209.1302 C16H17+ 1 209.1325 -11.12
211.1097 C15H15O+ 1 211.1117 -9.57
211.147 C16H19+ 1 211.1481 -5.55
213.1266 C15H17O+ 1 213.1274 -3.7
213.163 C16H21+ 1 213.1638 -3.43
215.1048 C14H15O2+ 1 215.1067 -8.81
215.1411 C15H19O+ 1 215.143 -9.1
217.1206 C14H17O2+ 1 217.1223 -7.84
219.1154 C17H15+ 1 219.1168 -6.43
221.1327 C17H17+ 1 221.1325 1.12
222.1352 C17H18+ 1 222.1403 -22.95
223.1106 C16H15O+ 1 223.1117 -4.92
223.1483 C17H19+ 1 223.1481 0.67
224.153 C17H20+ 1 224.156 -13.16
225.1266 C16H17O+ 1 225.1274 -3.34
225.1619 C17H21+ 1 225.1638 -8.26
226.1329 C16H18O+ 1 226.1352 -10.34
226.1673 C17H22+ 1 226.1716 -19.07
227.106 C15H15O2+ 1 227.1067 -2.93
227.1417 C16H19O+ 1 227.143 -6.03
229.1212 C15H17O2+ 1 229.1223 -4.82
229.1604 C16H21O+ 1 229.1587 7.48
233.1303 C18H17+ 1 233.1325 -9.52
235.147 C18H19+ 1 235.1481 -5
237.1297 C17H17O+ 1 237.1274 9.94
237.1657 C18H21+ 2 237.1638 8.28
238.1672 C18H22+ 1 238.1716 -18.52
239.1416 C17H19O+ 1 239.143 -6.22
239.1779 C18H23+ 1 239.1794 -6.31
240.1461 C16[13]CH19O+ 1 240.1469 -3.67
241.1216 C16H17O2+ 1 241.1223 -2.73
241.1575 C17H21O+ 1 241.1587 -5.11
242.1632 C17H22O+ 1 242.1665 -13.58
243.1354 C16H19O2+ 1 243.138 -10.36
243.174 C17H23O+ 1 243.1743 -1.6
244.1453 C16H20O2+ 1 244.1458 -1.81
244.1771 C17H24O+ 1 244.1822 -20.82
247.1491 C19H19+ 2 247.1481 4.11
249.1273 C18H17O+ 1 249.1274 -0.52
249.1612 C19H21+ 1 249.1638 -10.28
251.1401 C18H19O+ 1 251.143 -11.64
252.1456 C18H20O+ 1 252.1509 -20.71
253.1588 C18H21O+ 1 253.1587 0.24
255.1392 C17H19O2+ 1 255.138 4.68
255.1731 C18H23O+ 1 255.1743 -4.87
256.1806 C18H24O+ 1 256.1822 -6.24
257.1533 C17H21O2+ 1 257.1536 -1.3
257.1871 C18H25O+ 1 257.19 -11.1
258.1609 C17H22O2+ 1 258.1614 -1.91
261.1502 C16H21O3+ 1 261.1485 6.25
263.1435 C19H19O+ 1 263.143 1.64
265.1579 C19H21O+ 1 265.1587 -2.97
266.1671 C18[13]CH21O+ 1 266.1626 17.08
267.1375 C18H19O2+ 1 267.138 -1.67
267.1733 C19H23O+ 1 267.1743 -3.83
268.1504 C18H20O2+ 1 268.1458 17.31
268.1785 C18[13]CH23O+ 1 268.1782 1.11
269.1513 C18H21O2+ 1 269.1536 -8.41
269.1917 C19H25O+ 1 269.19 6.32
271.1692 C18H23O2+ 1 271.1693 -0.35
273.1482 C17H21O3+ 1 273.1485 -1.11
277.1589 C20H21O+ 1 277.1587 0.63
279.1748 C20H23O+ 1 279.1743 1.57
280.1751 C19[13]CH23O+ 1 280.1782 -11.34
281.1538 C19H21O2+ 1 281.1536 0.51
283.1684 C19H23O2+ 1 283.1693 -2.99
284.1756 C19H24O2+ 1 284.1771 -5.35
285.1482 C18H21O3+ 1 285.1485 -0.97
285.184 C19H25O2+ 1 285.1849 -3.11
286.1859 C18[13]CH25O2+ 1 286.1888 -10.24
289.1626 C21H21O+ 1 289.1587 13.67
295.1676 C20H23O2+ 1 295.1693 -5.74
296.1749 C19[13]CH23O2+ 1 296.1732 5.82
297.1853 C20H25O2+ 1 297.1849 1.48
299.1632 C19H23O3+ 1 299.1642 -3.36
300.1706 C19H24O3+ 1 300.172 -4.54
301.1799 C19H25O3+ 1 301.1798 0.24
302.1827 C18[13]CH25O3+ 1 302.1837 -3.43
303.1608 C18H23O4+ 1 303.1591 5.68
303.1901 C19H27O3+ 1 303.1955 -17.56
307.1711 C21H23O2+ 1 307.1693 6.16
308.1706 C20[13]CH23O2+ 1 308.1732 -8.36
313.1795 C20H25O3+ 1 313.1798 -1.03
314.1818 C19[13]CH25O3+ 1 314.1837 -6.2
315.1965 C20H27O3+ 1 315.1955 3.36
317.1769 C19H25O4+ 1 317.1747 6.9
325.179 C21H25O3+ 1 325.1798 -2.38
326.1826 C20[13]CH25O3+ 1 326.1837 -3.5
343.19 C21H27O4+ 1 343.1904 -1.22
344.193 C20[13]CH27O4+ 1 344.1943 -3.75
361.2011 C21H29O5+ 1 361.201 0.35
362.2037 C20[13]CH29O5+ 1 362.2049 -3.29
363.2064 C19[13]C2H29O5+ 1 363.2082 -4.87
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
55.0539 396 6
79.0534 328 5
81.0696 524 8
93.0693 572 8
105.0691 468 7
107.0857 420 6
117.0698 328 5
119.0842 1580 24
121.0643 7076 108
121.0995 1292 19
122.0662 1012 15
123.0798 1696 25
129.0692 444 6
131.0844 1248 19
133.0645 640 9
133.1001 1748 26
135.0789 4408 67
135.1155 2236 34
136.0846 372 5
137.0597 336 5
137.0939 624 9
139.0756 2212 33
143.0851 2232 34
144.0891 496 7
145.0643 484 7
145.1002 5944 90
146.1041 792 12
147.079 3708 56
147.1159 888 13
148.085 872 13
149.0951 1648 25
151.0734 672 10
153.09 676 10
155.0838 1212 18
157.1003 1868 28
159.0791 1744 26
159.1173 1056 16
161.0582 420 6
161.0951 2676 40
162.1001 368 5
163.1107 65432 999
164.1143 6160 94
165.0893 760 11
165.1186 552 8
169.0997 1172 17
171.0798 1576 24
171.1156 1640 25
173.0947 2032 31
173.1313 380 5
174.0999 428 6
175.1101 1800 27
177.089 660 10
179.1066 552 8
181.0853 520 7
181.0981 928 14
182.1045 408 6
183.116 1812 27
184.1198 396 6
185.0944 1460 22
185.1314 1140 17
187.1102 1720 26
189.0891 1712 26
189.126 1768 26
190.0947 392 5
190.1315 380 5
191.1064 984 15
193.1007 668 10
193.1219 356 5
195.1159 1360 20
197.0941 804 12
197.1311 1116 17
199.1115 1792 27
199.1466 632 9
201.0895 696 10
201.1282 1056 16
202.1323 548 8
203.106 608 9
203.1406 668 10
205.1026 392 5
206.1084 348 5
207.0986 372 5
207.116 1008 15
209.1131 380 5
209.1302 1192 18
211.1097 996 15
211.147 768 11
213.1266 1644 25
213.163 344 5
215.1048 344 5
215.1411 752 11
217.1206 856 13
219.1154 332 5
221.1327 980 14
222.1352 432 6
223.1106 1156 17
223.1483 1364 20
224.153 548 8
225.1266 1912 29
225.1619 1112 16
226.1329 756 11
226.1673 556 8
227.106 348 5
227.1417 1064 16
229.1212 780 11
229.1604 360 5
233.1303 364 5
235.147 856 13
237.1297 932 14
237.1657 908 13
238.1672 436 6
239.1416 3256 49
239.1779 540 8
240.1461 720 10
241.1216 1564 23
241.1575 3368 51
242.1632 1488 22
243.1354 828 12
243.174 1496 22
244.1453 392 5
244.1771 672 10
247.1491 876 13
249.1273 624 9
249.1612 904 13
251.1401 668 10
252.1456 408 6
253.1588 1240 18
255.1392 944 14
255.1731 2452 37
256.1806 1112 16
257.1533 1936 29
257.1871 712 10
258.1609 2388 36
261.1502 608 9
263.1435 484 7
265.1579 4200 64
266.1671 800 12
267.1375 976 14
267.1733 3916 59
268.1504 376 5
268.1785 820 12
269.1513 1184 18
269.1917 416 6
271.1692 728 11
273.1482 424 6
277.1589 684 10
279.1748 1564 23
280.1751 436 6
281.1538 940 14
283.1684 3872 59
284.1756 3536 53
285.1482 916 13
285.184 3360 51
286.1859 532 8
289.1626 560 8
295.1676 1488 22
296.1749 396 6
297.1853 2036 31
299.1632 3984 60
300.1706 1796 27
301.1799 5724 87
302.1827 1736 26
303.1608 460 7
303.1901 388 5
307.1711 1992 30
308.1706 512 7
313.1795 2844 43
314.1818 896 13
315.1965 832 12
317.1769 868 13
325.179 3312 50
326.1826 756 11
343.19 5860 89
344.193 1468 22
361.2011 63704 972
362.2037 14128 215
363.2064 2052 31
//
