ACCESSION: MSBNK-UFZ-WANA030213D9F1PH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 360.193673996
CH$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
D07749
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.636 min
MS$FOCUSED_ION: BASE_PEAK 361.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9268243
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-03di-0920000000-0df6c8b235181ed7ce79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -3.06
79.0542 C6H7+ 1 79.0542 -0.51
81.0698 C6H9+ 1 81.0699 -0.64
83.0492 C5H7O+ 1 83.0491 0.33
91.0541 C7H7+ 1 91.0542 -1.14
93.0699 C7H9+ 1 93.0699 -0.07
95.0856 C7H11+ 1 95.0855 0.46
97.0648 C6H9O+ 1 97.0648 -0.11
105.0698 C8H9+ 1 105.0699 -0.35
107.0489 C7H7O+ 1 107.0491 -2.42
107.0855 C8H11+ 1 107.0855 -0.57
109.0648 C7H9O+ 1 109.0648 0
109.1007 C8H13+ 1 109.1012 -4.13
111.0804 C7H11O+ 1 111.0804 -0.14
117.0696 C9H9+ 1 117.0699 -1.97
119.0855 C9H11+ 1 119.0855 -0.59
121.0648 C8H9O+ 1 121.0648 -0.32
121.1011 C9H13+ 1 121.1012 -0.58
123.0804 C8H11O+ 1 123.0804 -0.57
131.0855 C10H11+ 1 131.0855 0.14
133.0649 C9H9O+ 1 133.0648 0.78
133.1012 C10H13+ 1 133.1012 0.37
135.0804 C9H11O+ 1 135.0804 -0.48
135.1168 C10H15+ 1 135.1168 -0.43
137.0962 C9H13O+ 1 137.0961 0.52
139.0755 C8H11O2+ 1 139.0754 1
143.0855 C11H11+ 1 143.0855 -0.24
145.0651 C10H9O+ 1 145.0648 2.13
145.1012 C11H13+ 1 145.1012 -0.13
147.0804 C10H11O+ 1 147.0804 -0.18
147.1168 C11H15+ 1 147.1168 -0.24
149.0959 C10H13O+ 1 149.0961 -1.41
151.0756 C9H11O2+ 1 151.0754 1.38
151.1113 C10H15O+ 1 151.1117 -3.12
153.0906 C9H13O2+ 1 153.091 -2.44
155.0855 C12H11+ 1 155.0855 -0.39
157.0655 C11H9O+ 1 157.0648 4.52
157.1011 C12H13+ 1 157.1012 -0.3
159.0804 C11H11O+ 1 159.0804 -0.16
159.1167 C12H15+ 1 159.1168 -0.5
161.0599 C10H9O2+ 1 161.0597 1.4
161.0961 C11H13O+ 1 161.0961 0.21
163.1117 C11H15O+ 1 163.1117 -0.36
165.0905 C10H13O2+ 1 165.091 -2.8
169.101 C13H13+ 1 169.1012 -1.13
171.0804 C12H11O+ 1 171.0804 -0.17
171.1168 C13H15+ 1 171.1168 0.05
173.096 C12H13O+ 1 173.0961 -0.24
173.1325 C13H17+ 1 173.1325 0.15
175.1117 C12H15O+ 1 175.1117 -0.49
177.0908 C11H13O2+ 1 177.091 -0.94
179.1065 C11H15O2+ 1 179.1067 -1
181.1011 C14H13+ 1 181.1012 -0.23
183.1166 C14H15+ 1 183.1168 -1.21
185.0959 C13H13O+ 1 185.0961 -1.29
185.1324 C14H17+ 1 185.1325 -0.27
187.0753 C12H11O2+ 1 187.0754 -0.23
187.1114 C13H15O+ 1 187.1117 -1.58
189.091 C12H13O2+ 1 189.091 -0.29
189.1272 C13H17O+ 1 189.1274 -0.82
191.1066 C12H15O2+ 1 191.1067 -0.1
195.1167 C15H15+ 1 195.1168 -0.7
197.0965 C14H13O+ 1 197.0961 1.85
197.1322 C15H17+ 1 197.1325 -1.29
199.1116 C14H15O+ 1 199.1117 -0.75
199.1479 C15H19+ 1 199.1481 -1.1
201.1276 C14H17O+ 1 201.1274 0.8
203.1063 C13H15O2+ 1 203.1067 -1.77
203.1424 C14H19O+ 1 203.143 -3.16
207.1167 C16H15+ 1 207.1168 -0.67
209.0966 C15H13O+ 1 209.0961 2.46
209.1324 C16H17+ 1 209.1325 -0.13
211.1112 C15H15O+ 1 211.1117 -2.67
211.1482 C16H19+ 1 211.1481 0.26
213.1271 C15H17O+ 1 213.1274 -1.26
215.1427 C15H19O+ 1 215.143 -1.44
217.1213 C14H17O2+ 1 217.1223 -4.53
221.1321 C17H17+ 1 221.1325 -1.6
223.1117 C16H15O+ 1 223.1117 -0.23
223.1479 C17H19+ 1 223.1481 -0.88
225.1271 C16H17O+ 1 225.1274 -1.09
225.1638 C17H21+ 1 225.1638 0.3
227.1428 C16H19O+ 1 227.143 -1.27
229.1224 C15H17O2+ 1 229.1223 0.33
235.1481 C18H19+ 1 235.1481 0.09
237.1273 C17H17O+ 1 237.1274 -0.18
237.1638 C18H21+ 1 237.1638 -0.02
239.143 C17H19O+ 1 239.143 -0.22
239.1791 C18H23+ 1 239.1794 -1.34
241.1224 C16H17O2+ 1 241.1223 0.47
241.1584 C17H21O+ 1 241.1587 -1.09
242.1664 C17H22O+ 1 242.1665 -0.44
243.1377 C16H19O2+ 1 243.138 -1.09
243.1749 C17H23O+ 1 243.1743 2.33
247.1484 C19H19+ 1 247.1481 1.04
249.1268 C18H17O+ 1 249.1274 -2.53
249.1645 C19H21+ 1 249.1638 2.77
251.1422 C18H19O+ 1 251.143 -3.53
253.1581 C18H21O+ 1 253.1587 -2.22
255.1379 C17H19O2+ 1 255.138 -0.42
255.1746 C18H23O+ 1 255.1743 0.93
256.1818 C18H24O+ 1 256.1822 -1.45
257.1539 C17H21O2+ 1 257.1536 1.03
257.1897 C18H25O+ 1 257.19 -1.26
258.1614 C17H22O2+ 1 258.1614 -0.21
265.1585 C19H21O+ 1 265.1587 -0.71
266.1662 C19H22O+ 1 266.1665 -1.34
267.1383 C18H19O2+ 1 267.138 1.28
267.1742 C19H23O+ 1 267.1743 -0.47
269.1537 C18H21O2+ 1 269.1536 0.49
269.1903 C19H25O+ 1 269.19 1.25
271.1706 C18H23O2+ 1 271.1693 4.78
279.174 C20H23O+ 1 279.1743 -1.15
281.1542 C19H21O2+ 1 281.1536 2.05
283.169 C19H23O2+ 1 283.1693 -1.08
284.177 C19H24O2+ 1 284.1771 -0.37
285.1491 C18H21O3+ 1 285.1485 1.86
285.184 C19H25O2+ 1 285.1849 -3.09
295.1692 C20H23O2+ 1 295.1693 -0.16
297.1836 C20H25O2+ 1 297.1849 -4.37
299.1636 C19H23O3+ 1 299.1642 -1.85
300.1719 C19H24O3+ 1 300.172 -0.27
301.1797 C19H25O3+ 1 301.1798 -0.52
307.169 C21H23O2+ 1 307.1693 -0.72
313.1807 C20H25O3+ 1 313.1798 2.76
325.1788 C21H25O3+ 1 325.1798 -3.13
343.1896 C21H27O4+ 1 343.1904 -2.35
361.2005 C21H29O5+ 1 361.201 -1.38
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
69.0697 2020.7 7
79.0542 3466.8 13
81.0698 9884.1 38
83.0492 5621.4 22
91.0541 3303.7 13
93.0699 21857.8 86
95.0856 9226.3 36
97.0648 17686.2 69
105.0698 28417 111
107.0489 2181.5 8
107.0855 24193.2 95
109.0648 4355.2 17
109.1007 1774.2 6
111.0804 2218.1 8
117.0696 2088.4 8
119.0855 16133.6 63
121.0648 58258 229
121.1011 12239.5 48
123.0804 12167.4 47
131.0855 8302.1 32
133.0649 3096.9 12
133.1012 9234.8 36
135.0804 19658.4 77
135.1168 17470.1 68
137.0962 2623.6 10
139.0755 7391.5 29
143.0855 8641.2 34
145.0651 2274.1 8
145.1012 38120.9 150
147.0804 17032.6 67
147.1168 4743.4 18
149.0959 9037.9 35
151.0756 1794 7
151.1113 994.1 3
153.0906 1167.6 4
155.0855 3378.6 13
157.0655 1483.7 5
157.1011 8348 32
159.0804 8727.4 34
159.1167 5686.1 22
161.0599 1341.8 5
161.0961 17484 68
163.1117 253616 999
165.0905 2566.1 10
169.101 5680.6 22
171.0804 5341.8 21
171.1168 8584.3 33
173.096 9089.4 35
173.1325 2875.4 11
175.1117 6784.1 26
177.0908 2244.8 8
179.1065 1787.3 7
181.1011 4138.6 16
183.1166 7919.2 31
185.0959 5486.3 21
185.1324 4267.7 16
187.0753 1193.1 4
187.1114 8184.5 32
189.091 5002.2 19
189.1272 6829.9 26
191.1066 3614.3 14
195.1167 6068.4 23
197.0965 1577.8 6
197.1322 6422.7 25
199.1116 6376.4 25
199.1479 1750.2 6
201.1276 3627 14
203.1063 2430.5 9
203.1424 1947.5 7
207.1167 3695.1 14
209.0966 1325.8 5
209.1324 5489.5 21
211.1112 4691.5 18
211.1482 3137.9 12
213.1271 4852.4 19
215.1427 2474.7 9
217.1213 1115.4 4
221.1321 4686.1 18
223.1117 4611.4 18
223.1479 5641.2 22
225.1271 6997 27
225.1638 4994.5 19
227.1428 3435.9 13
229.1224 1924.5 7
235.1481 1568.7 6
237.1273 3257.3 12
237.1638 3760.5 14
239.143 11926 46
239.1791 2347.5 9
241.1224 3686.1 14
241.1584 14512.2 57
242.1664 4048.3 15
243.1377 2264 8
243.1749 4415.5 17
247.1484 2151.6 8
249.1268 1925.1 7
249.1645 2456.2 9
251.1422 2589.2 10
253.1581 3697.7 14
255.1379 2070.9 8
255.1746 6478.1 25
256.1818 4639.6 18
257.1539 3346 13
257.1897 1766 6
258.1614 12650.2 49
265.1585 6489.2 25
266.1662 2109.2 8
267.1383 2730.2 10
267.1742 10148.8 39
269.1537 3958.6 15
269.1903 1039.6 4
271.1706 1805.1 7
279.174 3458.4 13
281.1542 1591 6
283.169 9635.4 37
284.177 9221.3 36
285.1491 1806.1 7
285.184 3663.6 14
295.1692 2846 11
297.1836 3021.7 11
299.1636 10623.8 41
300.1719 2374.6 9
301.1797 5376.7 21
307.169 1856.7 7
313.1807 1687.5 6
325.1788 2413.1 9
343.1896 2407.6 9
361.2005 5101.7 20
//
