ACCESSION: MSBNK-Athens_Univ-AU239305
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.379 min
AC$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 361.201
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$SPLASH: splash10-03dj-0920000000-f2c16b348d81c7462ff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 1 115.0542 -10.11
117.0695 C9H9+ 1 117.0699 -3.16
119.0845 C9H11+ 1 119.0855 -8.73
120.0883 C8[13]CH11+ 1 120.0894 -9.82
121.0642 C8H9O+ 1 121.0648 -4.95
121.0997 C9H13+ 1 121.1012 -12.17
122.067 C7[13]CH9O+ 1 122.0687 -13.99
123.0793 C8H11O+ 1 123.0804 -9.62
128.0609 C10H8+ 1 128.0621 -9.06
129.0695 C10H9+ 1 129.0699 -2.88
130.0764 C10H10+ 1 130.0777 -10.31
131.0842 C10H11+ 1 131.0855 -9.97
132.0884 C9[13]CH11+ 1 132.0894 -7.47
133.0637 C9H9O+ 1 133.0648 -8.45
133.0997 C10H13+ 1 133.1012 -10.78
134.07 C8[13]CH9O+ 1 134.0687 10.08
135.0792 C9H11O+ 1 135.0804 -9.37
135.1158 C10H15+ 1 135.1168 -7.27
141.0681 C11H9+ 1 141.0699 -12.82
142.0765 C11H10+ 1 142.0777 -8.72
143.0843 C11H11+ 1 143.0855 -8.79
144.0897 C10[13]CH11+ 1 144.0894 2.17
145.0636 C10H9O+ 1 145.0648 -8.37
145.0998 C11H13+ 1 145.1012 -9.79
146.0698 C10H10O+ 1 146.0726 -19.57
146.1039 C10[13]CH13+ 1 146.1051 -8.26
147.0792 C10H11O+ 1 147.0804 -8.65
147.1152 C11H15+ 1 147.1168 -10.77
148.087 C10H12O+ 1 148.0883 -8.4
149.0925 C10H13O+ 1 149.0961 -24.33
152.0623 C12H8+ 1 152.0621 1.56
153.0698 C12H9+ 1 153.0699 -0.69
154.0751 C12H10+ 1 154.0777 -16.66
155.0838 C12H11+ 1 155.0855 -10.91
156.0905 C12H12+ 1 156.0934 -18.31
157.0636 C11H9O+ 1 157.0648 -7.79
157.0995 C12H13+ 1 157.1012 -10.39
158.0693 C11H10O+ 1 158.0726 -20.86
158.1065 C12H14+ 1 158.109 -15.77
159.0784 C11H11O+ 1 159.0804 -13.1
159.1156 C12H15+ 1 159.1168 -7.65
160.0868 C11H12O+ 1 160.0883 -9.16
161.0949 C11H13O+ 1 161.0961 -7.67
162.1012 C11H14O+ 1 162.1039 -16.62
163.1105 C11H15O+ 1 163.1117 -7.64
164.1132 C10[13]CH15O+ 1 164.1156 -14.96
165.0682 C13H9+ 1 165.0699 -10.26
166.0754 C13H10+ 1 166.0777 -14.12
167.0824 C13H11+ 1 167.0855 -18.5
168.0915 C13H12+ 1 168.0934 -11
169.0995 C13H13+ 1 169.1012 -10.05
170.1054 C13H14+ 1 170.109 -21.45
171.0786 C12H11O+ 1 171.0804 -10.81
171.1152 C13H15+ 1 171.1168 -9.79
173.0954 C12H13O+ 1 173.0961 -4.21
173.1317 C13H17+ 1 173.1325 -4.45
174.1027 C12H14O+ 1 174.1039 -7.23
175.0735 C11H11O2+ 1 175.0754 -10.87
175.1104 C12H15O+ 1 175.1117 -7.46
178.0742 C14H10+ 1 178.0777 -19.66
179.0843 C14H11+ 1 179.0855 -6.88
180.0919 C14H12+ 1 180.0934 -7.8
181.1003 C14H13+ 1 181.1012 -5.02
182.0754 C13H10O+ 1 182.0726 15.11
182.1055 C14H14+ 1 182.109 -19.2
183.0797 C13H11O+ 1 183.0804 -4.1
183.1152 C14H15+ 1 183.1168 -8.85
184.0899 C13H12O+ 1 184.0883 9.12
185.0938 C13H13O+ 1 185.0961 -12.34
185.1311 C14H17+ 1 185.1325 -7.39
186.1399 C14H18+ 1 186.1403 -2.17
187.1114 C13H15O+ 1 187.1117 -1.9
188.1183 C13H16O+ 1 188.1196 -6.99
189.1248 C13H17O+ 1 189.1274 -13.82
190.1327 C13H18O+ 1 190.1352 -13.19
191.0878 C15H11+ 2 191.0855 12.09
192.091 C15H12+ 1 192.0934 -12.13
193.1008 C15H13+ 1 193.1012 -1.76
194.1088 C15H14+ 1 194.109 -0.81
195.116 C15H15+ 1 195.1168 -4.07
196.0883 C14H12O+ 1 196.0883 0.34
196.1222 C15H16+ 1 196.1247 -12.43
197.0939 C14H13O+ 1 197.0961 -11.01
197.1322 C15H17+ 1 197.1325 -1.16
198.1015 C14H14O+ 1 198.1039 -12.06
198.1341 C14[13]CH17+ 1 198.1364 -11.42
199.1097 C14H15O+ 1 199.1117 -10.2
199.149 C15H19+ 1 199.1481 4.41
200.1174 C14H16O+ 1 200.1196 -10.91
201.1251 C14H17O+ 1 201.1274 -11.46
205.0993 C16H13+ 1 205.1012 -9.38
206.1088 C16H14+ 1 206.109 -0.88
207.1165 C16H15+ 1 207.1168 -1.63
208.0862 C15H12O+ 1 208.0883 -9.74
208.1199 C16H16+ 1 208.1247 -22.66
209.0938 C15H13O+ 1 209.0961 -10.97
209.1315 C16H17+ 1 209.1325 -4.71
210.1044 C15H14O+ 1 210.1039 2.27
210.1375 C16H18+ 1 210.1403 -13.45
211.1084 C15H15O+ 1 211.1117 -16
211.1493 C16H19+ 2 211.1481 5.68
212.1194 C15H16O+ 1 212.1196 -0.81
213.1261 C15H17O+ 1 213.1274 -6.25
213.1636 C16H21+ 1 213.1638 -0.61
217.1013 C17H13+ 1 217.1012 0.55
218.1067 C17H14+ 1 218.109 -10.37
221.1294 C17H17+ 1 221.1325 -13.72
223.1102 C16H15O+ 1 223.1117 -6.73
223.1478 C17H19+ 1 223.1481 -1.6
224.1148 C16H16O+ 1 224.1196 -21.05
225.1272 C16H17O+ 1 225.1274 -0.71
225.1639 C17H21+ 1 225.1638 0.5
226.1334 C16H18O+ 1 226.1352 -8.25
227.1447 C16H19O+ 1 227.143 7.24
233.1294 C18H17+ 1 233.1325 -13.2
235.1452 C18H19+ 1 235.1481 -12.51
237.1279 C17H17O+ 1 237.1274 2.05
239.1424 C17H19O+ 1 239.143 -2.88
239.1778 C18H23+ 1 239.1794 -6.8
240.1497 C17H20O+ 1 240.1509 -4.87
241.1584 C17H21O+ 1 241.1587 -1.13
242.1624 C17H22O+ 1 242.1665 -16.94
243.1378 C16H19O2+ 1 243.138 -0.54
244.1435 C15[13]CH19O2+ 1 244.1419 6.83
250.1323 C18H18O+ 1 250.1352 -11.65
251.1412 C18H19O+ 1 251.143 -7.19
253.156 C18H21O+ 1 253.1587 -10.48
256.1834 C18H24O+ 1 256.1822 4.91
258.1604 C17H22O2+ 1 258.1614 -4.05
259.1633 C16[13]CH22O2+ 1 259.1653 -7.76
269.1537 C18H21O2+ 1 269.1536 0.48
270.1551 C17[13]CH21O2+ 1 270.1575 -9.01
284.1762 C19H24O2+ 1 284.1771 -2.98
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
115.0531 1200 85
117.0695 1424 101
119.0845 2208 156
120.0883 328 23
121.0642 4900 347
121.0997 740 52
122.067 372 26
123.0793 880 62
128.0609 1960 139
129.0695 2168 153
130.0764 1644 116
131.0842 2140 151
132.0884 300 21
133.0637 1808 128
133.0997 1764 125
134.07 308 21
135.0792 1272 90
135.1158 628 44
141.0681 1192 84
142.0765 1248 88
143.0843 3784 268
144.0897 664 47
145.0636 1012 71
145.0998 5328 377
146.0698 620 43
146.1039 712 50
147.0792 3156 223
147.1152 332 23
148.087 5264 373
149.0925 1036 73
152.0623 308 21
153.0698 900 63
154.0751 656 46
155.0838 1700 120
156.0905 840 59
157.0636 520 36
157.0995 1848 131
158.0693 448 31
158.1065 376 26
159.0784 1540 109
159.1156 1660 117
160.0868 408 28
161.0949 2088 148
162.1012 520 36
163.1105 14084 999
164.1132 2028 143
165.0682 692 49
166.0754 508 36
167.0824 992 70
168.0915 724 51
169.0995 2648 187
170.1054 764 54
171.0786 1128 80
171.1152 1376 97
173.0954 1376 97
173.1317 468 33
174.1027 1420 100
175.0735 368 26
175.1104 796 56
178.0742 332 23
179.0843 1116 79
180.0919 1080 76
181.1003 1648 116
182.0754 372 26
182.1055 736 52
183.0797 760 53
183.1152 1996 141
184.0899 320 22
185.0938 752 53
185.1311 1256 89
186.1399 396 28
187.1114 736 52
188.1183 356 25
189.1248 568 40
190.1327 404 28
191.0878 460 32
192.091 488 34
193.1008 888 62
194.1088 520 36
195.116 1684 119
196.0883 312 22
196.1222 648 45
197.0939 688 48
197.1322 1308 92
198.1015 444 31
198.1341 332 23
199.1097 776 55
199.149 944 66
200.1174 452 32
201.1251 548 38
205.0993 364 25
206.1088 616 43
207.1165 780 55
208.0862 416 29
208.1199 496 35
209.0938 668 47
209.1315 560 39
210.1044 304 21
210.1375 424 30
211.1084 516 36
211.1493 588 41
212.1194 484 34
213.1261 816 57
213.1636 348 24
217.1013 336 23
218.1067 348 24
221.1294 512 36
223.1102 772 54
223.1478 576 40
224.1148 416 29
225.1272 1304 92
225.1639 352 24
226.1334 960 68
227.1447 972 68
233.1294 328 23
235.1452 344 24
237.1279 572 40
239.1424 568 40
239.1778 300 21
240.1497 828 58
241.1584 1476 104
242.1624 1172 83
243.1378 2004 142
244.1435 336 23
250.1323 320 22
251.1412 728 51
253.156 396 28
256.1834 528 37
258.1604 3268 231
259.1633 704 49
269.1537 1528 108
270.1551 388 27
284.1762 896 63
//
