ACCESSION: MSBNK-Athens_Univ-AU239304
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.343 min
AC$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 361.2001
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$SPLASH: splash10-03di-0930000000-4c5a374e5a6d1a55d97b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.053 C9H7+ 1 115.0542 -10.3
117.0686 C9H9+ 1 117.0699 -10.68
119.0843 C9H11+ 1 119.0855 -10.26
121.0633 C8H9O+ 1 121.0648 -12.48
121.0999 C9H13+ 1 121.1012 -10.42
122.0676 C7[13]CH9O+ 1 122.0687 -8.57
123.0792 C8H11O+ 1 123.0804 -10.45
128.0609 C10H8+ 1 128.0621 -9.03
129.0686 C10H9+ 1 129.0699 -10.15
130.0769 C10H10+ 1 130.0777 -6.11
131.0845 C10H11+ 1 131.0855 -8.02
132.0562 C9H8O+ 1 132.057 -6.03
132.0884 C9[13]CH11+ 1 132.0894 -7.81
133.0634 C9H9O+ 1 133.0648 -10.18
133.0999 C10H13+ 1 133.1012 -9.78
134.0737 C9H10O+ 1 134.0726 8.24
135.0784 C9H11O+ 1 135.0804 -14.96
135.1154 C10H15+ 1 135.1168 -10.68
136.1194 C9[13]CH15+ 1 136.1207 -9.55
137.0949 C9H13O+ 1 137.0961 -8.96
139.0729 C8H11O2+ 1 139.0754 -17.84
141.0682 C11H9+ 1 141.0699 -12.14
142.0764 C11H10+ 1 142.0777 -9.24
143.0842 C11H11+ 1 143.0855 -9.01
145.063 C10H9O+ 1 145.0648 -12.27
145.0996 C11H13+ 1 145.1012 -10.76
146.1035 C10[13]CH13+ 1 146.1051 -10.79
147.0784 C10H11O+ 1 147.0804 -13.89
147.1154 C11H15+ 1 147.1168 -9.92
148.0863 C10H12O+ 1 148.0883 -13.4
149.0587 C9H9O2+ 1 149.0597 -6.52
149.0938 C10H13O+ 1 149.0961 -15.42
151.0741 C9H11O2+ 1 151.0754 -8.04
154.0748 C12H10+ 1 154.0777 -18.88
155.0839 C12H11+ 1 155.0855 -10.74
156.0903 C12H12+ 1 156.0934 -19.51
157.0635 C11H9O+ 1 157.0648 -8.47
157.1 C12H13+ 1 157.1012 -7.46
158.0709 C11H10O+ 1 158.0726 -10.59
158.1053 C11[13]CH13+ 1 158.1051 1.27
159.0785 C11H11O+ 1 159.0804 -12.43
159.1151 C12H15+ 1 159.1168 -11
160.0822 C10[13]CH11O+ 1 160.0843 -13.7
161.0589 C10H9O2+ 1 161.0597 -4.71
161.0944 C11H13O+ 1 161.0961 -10.24
161.1315 C12H17+ 1 161.1325 -6.09
162.0995 C10[13]CH13O+ 1 162.1 -3.34
163.1102 C11H15O+ 1 163.1117 -9.64
164.1138 C10[13]CH15O+ 1 164.1156 -11.35
165.0683 C13H9+ 1 165.0699 -9.58
165.0894 C10H13O2+ 1 165.091 -9.5
165.1146 C7H17O4+ 1 165.1121 15.2
166.0736 C13H10+ 1 166.0777 -24.86
167.0831 C13H11+ 1 167.0855 -14.73
168.0915 C13H12+ 1 168.0934 -11.01
169.0637 C12H9O+ 1 169.0648 -6.48
169.0986 C13H13+ 1 169.1012 -15.44
170.1041 C12[13]CH13+ 1 170.1051 -5.89
171.0792 C12H11O+ 1 171.0804 -7.01
171.1154 C13H15+ 1 171.1168 -8.62
172.0853 C11[13]CH11O+ 1 172.0843 5.78
172.1202 C12[13]CH15+ 1 172.1207 -3.16
173.0947 C12H13O+ 1 173.0961 -8.31
173.1311 C13H17+ 1 173.1325 -7.91
174.1018 C12H14O+ 1 174.1039 -12.35
175.0742 C11H11O2+ 1 175.0754 -6.57
175.1101 C12H15O+ 1 175.1117 -9.21
177.0896 C11H13O2+ 1 177.091 -8.16
179.0852 C14H11+ 1 179.0855 -2.09
179.1069 C11H15O2+ 1 179.1067 1.24
180.0906 C14H12+ 1 180.0934 -15.26
181.0996 C14H13+ 1 181.1012 -8.57
182.1056 C14H14+ 1 182.109 -18.75
183.0785 C13H11O+ 1 183.0804 -10.81
183.1153 C14H15+ 1 183.1168 -8.42
184.1204 C14H16+ 1 184.1247 -23.17
185.0943 C13H13O+ 1 185.0961 -9.47
185.1311 C14H17+ 1 185.1325 -7.35
187.0738 C12H11O2+ 1 187.0754 -8.11
187.1122 C13H15O+ 1 187.1117 2.62
187.1463 C14H19+ 1 187.1481 -9.56
188.117 C13H16O+ 1 188.1196 -13.39
189.0897 C12H13O2+ 1 189.091 -6.67
189.1265 C13H17O+ 1 189.1274 -4.46
192.0932 C15H12+ 1 192.0934 -0.72
193.0986 C15H13+ 1 193.1012 -13.55
194.1077 C15H14+ 1 194.109 -6.64
195.0789 C14H11O+ 1 195.0804 -7.95
195.115 C15H15+ 1 195.1168 -9.22
196.0855 C14H12O+ 1 196.0883 -13.9
196.1215 C15H16+ 1 196.1247 -16.26
197.094 C14H13O+ 1 197.0961 -10.75
197.1316 C15H17+ 1 197.1325 -4.35
198.1375 C14[13]CH17+ 1 198.1364 5.54
199.1105 C14H15O+ 1 199.1117 -6.07
199.1469 C15H19+ 1 199.1481 -6.01
201.0903 C13H13O2+ 1 201.091 -3.65
201.1255 C14H17O+ 1 201.1274 -9.64
202.1319 C14H18O+ 1 202.1352 -16.45
203.105 C13H15O2+ 1 203.1067 -8.2
203.1415 C14H19O+ 1 203.143 -7.56
205.1001 C16H13+ 1 205.1012 -5.42
205.1189 C13H17O2+ 1 205.1223 -16.52
206.1056 C16H14+ 1 206.109 -16.44
207.1137 C16H15+ 1 207.1168 -15.23
208.086 C15H12O+ 1 208.0883 -11.02
208.1219 C16H16+ 1 208.1247 -13.14
209.0958 C15H13O+ 1 209.0961 -1.38
209.131 C16H17+ 1 209.1325 -7.28
210.1039 C15H14O+ 1 210.1039 -0.11
210.1387 C15[13]CH17+ 1 210.1364 11.17
211.1119 C15H15O+ 1 211.1117 0.69
211.1459 C16H19+ 1 211.1481 -10.58
213.126 C15H17O+ 1 213.1274 -6.54
213.1624 C16H21+ 1 213.1638 -6.59
214.1304 C14[13]CH17O+ 1 214.1313 -4.12
215.1039 C14H15O2+ 1 215.1067 -13
215.1425 C15H19O+ 1 215.143 -2.61
217.1189 C14H17O2+ 1 217.1223 -15.9
218.1062 C17H14+ 1 218.109 -12.8
219.1179 C17H15+ 2 219.1168 4.99
220.1248 C17H16+ 1 220.1247 0.54
221.1327 C17H17+ 1 221.1325 1.21
222.1367 C17H18+ 1 222.1403 -16.25
223.1115 C16H15O+ 1 223.1117 -1.2
223.1458 C17H19+ 1 223.1481 -10.44
224.1175 C16H16O+ 1 224.1196 -9.18
224.1519 C16[13]CH19+ 1 224.152 -0.37
225.1268 C16H17O+ 1 225.1274 -2.43
225.163 C17H21+ 1 225.1638 -3.35
226.1323 C16H18O+ 1 226.1352 -12.76
227.102 C15H15O2+ 1 227.1067 -20.62
227.1413 C16H19O+ 1 227.143 -7.69
229.1215 C15H17O2+ 1 229.1223 -3.53
232.124 C18H16+ 1 232.1247 -2.93
235.1466 C18H19+ 1 235.1481 -6.65
236.1209 C17H16O+ 1 236.1196 5.73
237.1264 C17H17O+ 1 237.1274 -4.19
237.1633 C18H21+ 1 237.1638 -1.93
238.1294 C17H18O+ 1 238.1352 -24.33
238.1674 C18H22+ 1 238.1716 -17.71
239.1403 C17H19O+ 1 239.143 -11.66
239.1788 C18H23+ 1 239.1794 -2.66
240.1466 C17H20O+ 1 240.1509 -17.77
240.1818 C18H24+ 1 240.1873 -22.7
241.1209 C16H17O2+ 1 241.1223 -6.03
241.1574 C17H21O+ 1 241.1587 -5.16
242.1635 C17H22O+ 1 242.1665 -12.59
243.1377 C16H19O2+ 1 243.138 -1
243.1719 C17H23O+ 1 243.1743 -9.89
244.1409 C16H20O2+ 1 244.1458 -20.15
247.1466 C19H19+ 1 247.1481 -6.21
249.1226 C18H17O+ 1 249.1274 -19.11
249.1646 C19H21+ 2 249.1638 3.49
250.1345 C18H18O+ 1 250.1352 -2.92
251.142 C18H19O+ 1 251.143 -4.14
252.149 C18H20O+ 1 252.1509 -7.46
253.1573 C18H21O+ 1 253.1587 -5.51
255.1369 C17H19O2+ 1 255.138 -4.26
255.1712 C18H23O+ 1 255.1743 -12.34
256.1808 C18H24O+ 1 256.1822 -5.47
257.1508 C17H21O2+ 1 257.1536 -11.07
257.1867 C18H25O+ 1 257.19 -12.92
258.1603 C17H22O2+ 1 258.1614 -4.52
259.1628 C16[13]CH22O2+ 1 259.1653 -9.59
261.1585 C20H21+ 1 261.1638 -20.09
264.149 C19H20O+ 1 264.1509 -6.88
265.1563 C19H21O+ 1 265.1587 -9
266.1621 C19H22O+ 1 266.1665 -16.68
267.1377 C18H19O2+ 1 267.138 -0.77
267.1731 C19H23O+ 1 267.1743 -4.67
268.1764 C18[13]CH23O+ 1 268.1782 -6.92
269.1527 C18H21O2+ 1 269.1536 -3.38
270.1561 C17[13]CH21O2+ 1 270.1575 -5.33
271.1668 C18H23O2+ 1 271.1693 -9.11
279.1738 C20H23O+ 1 279.1743 -1.85
281.1544 C19H21O2+ 1 281.1536 2.69
283.1667 C19H23O2+ 1 283.1693 -9.05
284.1743 C19H24O2+ 1 284.1771 -9.77
285.1472 C18H21O3+ 1 285.1485 -4.52
285.1813 C18[13]CH24O2+ 1 285.181 1.21
295.1685 C20H23O2+ 1 295.1693 -2.55
299.1636 C19H23O3+ 1 299.1642 -1.77
300.1699 C19H24O3+ 1 300.172 -7.05
301.1772 C19H25O3+ 1 301.1798 -8.64
313.1808 C20H25O3+ 1 313.1798 3.21
361.1978 C21H29O5+ 1 361.201 -8.73
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
115.053 748 17
117.0686 1172 28
119.0843 2524 60
121.0633 9588 230
121.0999 1744 41
122.0676 756 18
123.0792 1940 46
128.0609 1272 30
129.0686 1532 36
130.0769 1096 26
131.0845 3092 74
132.0562 328 7
132.0884 416 9
133.0634 1580 37
133.0999 2208 53
134.0737 360 8
135.0784 3868 92
135.1154 3592 86
136.1194 308 7
137.0949 412 9
139.0729 1032 24
141.0682 1204 28
142.0764 808 19
143.0842 3736 89
145.063 1312 31
145.0996 9748 234
146.1035 1356 32
147.0784 5152 123
147.1154 784 18
148.0863 3224 77
149.0587 312 7
149.0938 1704 40
151.0741 420 10
154.0748 308 7
155.0839 1572 37
156.0903 516 12
157.0635 728 17
157.1 2840 68
158.0709 424 10
158.1053 424 10
159.0785 3848 92
159.1151 2484 59
160.0822 404 9
161.0589 408 9
161.0944 4368 104
161.1315 472 11
162.0995 712 17
163.1102 41576 999
164.1138 4928 118
165.0683 636 15
165.0894 740 17
165.1146 328 7
166.0736 448 10
167.0831 680 16
168.0915 496 11
169.0637 392 9
169.0986 2532 60
170.1041 584 14
171.0792 2056 49
171.1154 2376 57
172.0853 392 9
172.1202 388 9
173.0947 2804 67
173.1311 872 20
174.1018 1056 25
175.0742 372 8
175.1101 1908 45
177.0896 436 10
179.0852 348 8
179.1069 404 9
180.0906 512 12
181.0996 1996 47
182.1056 932 22
183.0785 692 16
183.1153 3388 81
184.1204 912 21
185.0943 1896 45
185.1311 1568 37
187.0738 344 8
187.1122 1504 36
187.1463 436 10
188.117 472 11
189.0897 1120 26
189.1265 2400 57
192.0932 632 15
193.0986 960 23
194.1077 560 13
195.0789 552 13
195.115 2420 58
196.0855 308 7
196.1215 752 18
197.094 992 23
197.1316 2308 55
198.1375 552 13
199.1105 2044 49
199.1469 1092 26
201.0903 532 12
201.1255 1264 30
202.1319 568 13
203.105 568 13
203.1415 588 14
205.1001 388 9
205.1189 320 7
206.1056 484 11
207.1137 1388 33
208.086 376 9
208.1219 540 12
209.0958 548 13
209.131 1748 42
210.1039 544 13
210.1387 348 8
211.1119 1064 25
211.1459 1084 26
213.126 1100 26
213.1624 500 12
214.1304 308 7
215.1039 384 9
215.1425 632 15
217.1189 340 8
218.1062 352 8
219.1179 540 12
220.1248 364 8
221.1327 1556 37
222.1367 616 14
223.1115 1364 32
223.1458 1512 36
224.1175 648 15
224.1519 492 11
225.1268 1948 46
225.163 1408 33
226.1323 1108 26
227.102 424 10
227.1413 1072 25
229.1215 456 10
232.124 560 13
235.1466 804 19
236.1209 392 9
237.1264 756 18
237.1633 800 19
238.1294 544 13
238.1674 356 8
239.1403 2404 57
239.1788 444 10
240.1466 852 20
240.1818 308 7
241.1209 776 18
241.1574 3192 76
242.1635 2152 51
243.1377 1116 26
243.1719 1004 24
244.1409 420 10
247.1466 960 23
249.1226 580 13
249.1646 444 10
250.1345 316 7
251.142 876 21
252.149 708 17
253.1573 1124 27
255.1369 416 9
255.1712 1324 31
256.1808 1280 30
257.1508 1044 25
257.1867 496 11
258.1603 4956 119
259.1628 1472 35
261.1585 432 10
264.149 452 10
265.1563 1652 39
266.1621 756 18
267.1377 444 10
267.1731 1720 41
268.1764 428 10
269.1527 2168 52
270.1561 472 11
271.1668 560 13
279.1738 516 12
281.1544 380 9
283.1667 1184 28
284.1743 3496 84
285.1472 696 16
285.1813 1152 27
295.1685 364 8
299.1636 1204 28
300.1699 1196 28
301.1772 844 20
313.1808 508 12
361.1978 468 11
//
